----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:50:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.168925080000000 2.168925080000000 4.627013600000000 b 2.168925080000000 -2.168925080000000 4.627013600000000 c 2.168925080000000 2.168925080000000 -4.627013600000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *3 O 0.26464172625934 0.26464172625934 0.00000000000000 15.999 4 O 0.01464172625934 0.51464172625934 0.50000000000000 15.999 5 O 0.73535827374066 0.73535827374066 0.00000000000000 15.999 6 O 0.48535827374066 0.98535827374066 0.50000000000000 15.999 *7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 8 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.337850160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.337850160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.254027199999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 *5 O 0.00000000000000 0.00000000000000 0.26464172625934 15.999 > 3 6 O 0.50000000000000 0.00000000000000 0.01464172625934 15.999 > 4 7 O 0.50000000000000 0.50000000000000 0.23535827374066 15.999 > 5 8 O 0.50000000000000 0.00000000000000 0.48535827374066 15.999 > 6 9 O 0.50000000000000 0.50000000000000 0.76464172625934 15.999 > 3 10 O 0.00000000000000 0.50000000000000 0.51464172625934 15.999 > 4 11 O 0.00000000000000 0.00000000000000 0.73535827374066 15.999 > 5 12 O 0.00000000000000 0.50000000000000 0.98535827374066 15.999 > 6 *13 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 7 14 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 8 15 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 7 16 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.013550480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.013550480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.254027199999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 2 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 2 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 2 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 2 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 2 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 2 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 2 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 2 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 2 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 2 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 2 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 2 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 2 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 2 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 2 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 2 *37 O 0.00000000000000 0.00000000000000 0.26464172625934 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.26464172625934 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.26464172625934 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.26464172625934 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.26464172625934 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.26464172625934 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.26464172625934 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.26464172625934 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.26464172625934 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.01464172625934 15.999 > 4 47 O 0.50000000000000 0.00000000000000 0.01464172625934 15.999 > 4 48 O 0.83333333333333 0.00000000000000 0.01464172625934 15.999 > 4 49 O 0.16666666666667 0.33333333333333 0.01464172625934 15.999 > 4 50 O 0.50000000000000 0.33333333333333 0.01464172625934 15.999 > 4 51 O 0.83333333333333 0.33333333333333 0.01464172625934 15.999 > 4 52 O 0.16666666666667 0.66666666666667 0.01464172625934 15.999 > 4 53 O 0.50000000000000 0.66666666666667 0.01464172625934 15.999 > 4 54 O 0.83333333333333 0.66666666666667 0.01464172625934 15.999 > 4 55 O 0.16666666666667 0.16666666666667 0.23535827374066 15.999 > 5 56 O 0.50000000000000 0.16666666666667 0.23535827374066 15.999 > 5 57 O 0.83333333333333 0.16666666666667 0.23535827374066 15.999 > 5 58 O 0.16666666666667 0.50000000000000 0.23535827374066 15.999 > 5 59 O 0.50000000000000 0.50000000000000 0.23535827374066 15.999 > 5 60 O 0.83333333333333 0.50000000000000 0.23535827374066 15.999 > 5 61 O 0.16666666666667 0.83333333333333 0.23535827374066 15.999 > 5 62 O 0.50000000000000 0.83333333333333 0.23535827374066 15.999 > 5 63 O 0.83333333333333 0.83333333333333 0.23535827374066 15.999 > 5 64 O 0.16666666666667 0.00000000000000 0.48535827374066 15.999 > 6 65 O 0.50000000000000 0.00000000000000 0.48535827374066 15.999 > 6 66 O 0.83333333333333 0.00000000000000 0.48535827374066 15.999 > 6 67 O 0.16666666666667 0.33333333333333 0.48535827374066 15.999 > 6 68 O 0.50000000000000 0.33333333333333 0.48535827374066 15.999 > 6 69 O 0.83333333333333 0.33333333333333 0.48535827374066 15.999 > 6 70 O 0.16666666666667 0.66666666666667 0.48535827374066 15.999 > 6 71 O 0.50000000000000 0.66666666666667 0.48535827374066 15.999 > 6 72 O 0.83333333333333 0.66666666666667 0.48535827374066 15.999 > 6 73 O 0.16666666666667 0.16666666666667 0.76464172625934 15.999 > 3 74 O 0.50000000000000 0.16666666666667 0.76464172625934 15.999 > 3 75 O 0.83333333333333 0.16666666666667 0.76464172625934 15.999 > 3 76 O 0.16666666666667 0.50000000000000 0.76464172625934 15.999 > 3 77 O 0.50000000000000 0.50000000000000 0.76464172625934 15.999 > 3 78 O 0.83333333333333 0.50000000000000 0.76464172625934 15.999 > 3 79 O 0.16666666666667 0.83333333333333 0.76464172625934 15.999 > 3 80 O 0.50000000000000 0.83333333333333 0.76464172625934 15.999 > 3 81 O 0.83333333333333 0.83333333333333 0.76464172625934 15.999 > 3 82 O 0.00000000000000 0.16666666666667 0.51464172625934 15.999 > 4 83 O 0.33333333333333 0.16666666666667 0.51464172625934 15.999 > 4 84 O 0.66666666666667 0.16666666666667 0.51464172625934 15.999 > 4 85 O 0.00000000000000 0.50000000000000 0.51464172625934 15.999 > 4 86 O 0.33333333333333 0.50000000000000 0.51464172625934 15.999 > 4 87 O 0.66666666666667 0.50000000000000 0.51464172625934 15.999 > 4 88 O 0.00000000000000 0.83333333333333 0.51464172625934 15.999 > 4 89 O 0.33333333333333 0.83333333333333 0.51464172625934 15.999 > 4 90 O 0.66666666666667 0.83333333333333 0.51464172625934 15.999 > 4 91 O 0.00000000000000 0.00000000000000 0.73535827374066 15.999 > 5 92 O 0.33333333333333 0.00000000000000 0.73535827374066 15.999 > 5 93 O 0.66666666666667 0.00000000000000 0.73535827374066 15.999 > 5 94 O 0.00000000000000 0.33333333333333 0.73535827374066 15.999 > 5 95 O 0.33333333333333 0.33333333333333 0.73535827374066 15.999 > 5 96 O 0.66666666666667 0.33333333333333 0.73535827374066 15.999 > 5 97 O 0.00000000000000 0.66666666666667 0.73535827374066 15.999 > 5 98 O 0.33333333333333 0.66666666666667 0.73535827374066 15.999 > 5 99 O 0.66666666666667 0.66666666666667 0.73535827374066 15.999 > 5 100 O 0.00000000000000 0.16666666666667 0.98535827374066 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.98535827374066 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.98535827374066 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.98535827374066 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.98535827374066 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.98535827374066 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.98535827374066 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.98535827374066 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.98535827374066 15.999 > 6 *109 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 7 110 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 7 111 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 7 112 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 7 113 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 7 114 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 7 115 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 7 116 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 7 117 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 7 118 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 8 119 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 8 120 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 8 121 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 8 122 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 8 123 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 8 124 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 8 125 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 8 126 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 8 127 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 7 128 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 7 129 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 7 130 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 7 131 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 7 132 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 7 133 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 7 134 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 7 135 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 7 136 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 8 137 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 8 138 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 8 139 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 8 140 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 8 141 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 8 142 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 8 143 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 8 144 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4227997 0.0000000 0.0000000 0.0000000 4.4227997 0.0000000 0.0000000 0.0000000 4.3704240 -------------------------- Born effective charges -------------------------- 1 Li 1.0836348 0.0000000 0.0000000 0.0000000 1.0836348 0.0000000 0.0000000 0.0000000 1.1752160 2 Li 1.0836348 0.0000000 0.0000000 0.0000000 1.0836348 0.0000000 0.0000000 0.0000000 1.1752160 3 O -2.7917824 0.0000000 0.0000000 0.0000000 -1.6382961 0.0000000 0.0000000 0.0000000 -2.1040444 4 O -1.6382961 0.0000000 0.0000000 0.0000000 -2.7917824 0.0000000 0.0000000 0.0000000 -2.1040444 5 O -1.6382961 0.0000000 0.0000000 0.0000000 -2.7917824 0.0000000 0.0000000 0.0000000 -2.1040444 6 O -2.7917824 0.0000000 0.0000000 0.0000000 -1.6382961 0.0000000 0.0000000 0.0000000 -2.1040444 7 In 3.3464437 0.0000000 0.0000000 0.0000000 3.3464437 0.0000000 0.0000000 0.0000000 3.0328729 8 In 3.3464437 0.0000000 0.0000000 0.0000000 3.3464437 0.0000000 0.0000000 0.0000000 3.0328729 ---------------------------------------------------------------------------- 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: 0.369 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.376 --------------------------------- 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 2026-01-07 20:50:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:50:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 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 -2.168925080000000 2.168925080000000 4.627013600000000 b 2.168925080000000 -2.168925080000000 4.627013600000000 c 2.168925080000000 2.168925080000000 -4.627013600000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 O 0.26464172625934 0.26464172625934 0.00000000000000 15.999 4 O 0.01464172625934 0.51464172625934 0.50000000000000 15.999 5 O 0.73535827374066 0.73535827374066 0.00000000000000 15.999 6 O 0.48535827374066 0.98535827374066 0.50000000000000 15.999 7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 8 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.013550480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.013550480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.254027199999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 O 0.00000000000000 0.00000000000000 0.26464172625934 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.26464172625934 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.26464172625934 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.26464172625934 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.26464172625934 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.26464172625934 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.26464172625934 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.26464172625934 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.26464172625934 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.01464172625934 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.01464172625934 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.01464172625934 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.01464172625934 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.01464172625934 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.01464172625934 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.01464172625934 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.01464172625934 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.01464172625934 15.999 > 46 55 O 0.16666666666667 0.16666666666667 0.23535827374066 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.23535827374066 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.23535827374066 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.23535827374066 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.23535827374066 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.23535827374066 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.23535827374066 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.23535827374066 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.23535827374066 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.48535827374066 15.999 > 64 65 O 0.50000000000000 0.00000000000000 0.48535827374066 15.999 > 64 66 O 0.83333333333333 0.00000000000000 0.48535827374066 15.999 > 64 67 O 0.16666666666667 0.33333333333333 0.48535827374066 15.999 > 64 68 O 0.50000000000000 0.33333333333333 0.48535827374066 15.999 > 64 69 O 0.83333333333333 0.33333333333333 0.48535827374066 15.999 > 64 70 O 0.16666666666667 0.66666666666667 0.48535827374066 15.999 > 64 71 O 0.50000000000000 0.66666666666667 0.48535827374066 15.999 > 64 72 O 0.83333333333333 0.66666666666667 0.48535827374066 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.76464172625934 15.999 > 37 74 O 0.50000000000000 0.16666666666667 0.76464172625934 15.999 > 37 75 O 0.83333333333333 0.16666666666667 0.76464172625934 15.999 > 37 76 O 0.16666666666667 0.50000000000000 0.76464172625934 15.999 > 37 77 O 0.50000000000000 0.50000000000000 0.76464172625934 15.999 > 37 78 O 0.83333333333333 0.50000000000000 0.76464172625934 15.999 > 37 79 O 0.16666666666667 0.83333333333333 0.76464172625934 15.999 > 37 80 O 0.50000000000000 0.83333333333333 0.76464172625934 15.999 > 37 81 O 0.83333333333333 0.83333333333333 0.76464172625934 15.999 > 37 82 O 0.00000000000000 0.16666666666667 0.51464172625934 15.999 > 46 83 O 0.33333333333333 0.16666666666667 0.51464172625934 15.999 > 46 84 O 0.66666666666667 0.16666666666667 0.51464172625934 15.999 > 46 85 O 0.00000000000000 0.50000000000000 0.51464172625934 15.999 > 46 86 O 0.33333333333333 0.50000000000000 0.51464172625934 15.999 > 46 87 O 0.66666666666667 0.50000000000000 0.51464172625934 15.999 > 46 88 O 0.00000000000000 0.83333333333333 0.51464172625934 15.999 > 46 89 O 0.33333333333333 0.83333333333333 0.51464172625934 15.999 > 46 90 O 0.66666666666667 0.83333333333333 0.51464172625934 15.999 > 46 91 O 0.00000000000000 0.00000000000000 0.73535827374066 15.999 > 55 92 O 0.33333333333333 0.00000000000000 0.73535827374066 15.999 > 55 93 O 0.66666666666667 0.00000000000000 0.73535827374066 15.999 > 55 94 O 0.00000000000000 0.33333333333333 0.73535827374066 15.999 > 55 95 O 0.33333333333333 0.33333333333333 0.73535827374066 15.999 > 55 96 O 0.66666666666667 0.33333333333333 0.73535827374066 15.999 > 55 97 O 0.00000000000000 0.66666666666667 0.73535827374066 15.999 > 55 98 O 0.33333333333333 0.66666666666667 0.73535827374066 15.999 > 55 99 O 0.66666666666667 0.66666666666667 0.73535827374066 15.999 > 55 100 O 0.00000000000000 0.16666666666667 0.98535827374066 15.999 > 64 101 O 0.33333333333333 0.16666666666667 0.98535827374066 15.999 > 64 102 O 0.66666666666667 0.16666666666667 0.98535827374066 15.999 > 64 103 O 0.00000000000000 0.50000000000000 0.98535827374066 15.999 > 64 104 O 0.33333333333333 0.50000000000000 0.98535827374066 15.999 > 64 105 O 0.66666666666667 0.50000000000000 0.98535827374066 15.999 > 64 106 O 0.00000000000000 0.83333333333333 0.98535827374066 15.999 > 64 107 O 0.33333333333333 0.83333333333333 0.98535827374066 15.999 > 64 108 O 0.66666666666667 0.83333333333333 0.98535827374066 15.999 > 64 109 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 109 110 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 109 111 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 109 112 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 109 113 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 109 114 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 109 115 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 109 116 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 109 117 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 109 118 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 118 119 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 118 120 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 118 121 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 118 122 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 118 123 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 118 124 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 118 125 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 118 126 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 118 127 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 109 128 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 109 129 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 109 130 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 109 131 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 109 132 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 109 133 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 109 134 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 109 135 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 109 136 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 118 137 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 118 138 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 118 139 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 118 140 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 118 141 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 118 142 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 118 143 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 118 144 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4227997 0.0000000 0.0000000 0.0000000 4.4227997 0.0000000 0.0000000 0.0000000 4.3704240 -------------------------- Born effective charges -------------------------- 1 Li 1.0836348 0.0000000 0.0000000 0.0000000 1.0836348 0.0000000 0.0000000 0.0000000 1.1752160 2 Li 1.0836348 0.0000000 0.0000000 0.0000000 1.0836348 0.0000000 0.0000000 0.0000000 1.1752160 3 O -2.7917824 0.0000000 0.0000000 0.0000000 -1.6382961 0.0000000 0.0000000 0.0000000 -2.1040444 4 O -1.6382961 0.0000000 0.0000000 0.0000000 -2.7917824 0.0000000 0.0000000 0.0000000 -2.1040444 5 O -1.6382961 0.0000000 0.0000000 0.0000000 -2.7917824 0.0000000 0.0000000 0.0000000 -2.1040444 6 O -2.7917824 0.0000000 0.0000000 0.0000000 -1.6382961 0.0000000 0.0000000 0.0000000 -2.1040444 7 In 3.3464437 0.0000000 0.0000000 0.0000000 3.3464437 0.0000000 0.0000000 0.0000000 3.0328729 8 In 3.3464437 0.0000000 0.0000000 0.0000000 3.3464437 0.0000000 0.0000000 0.0000000 3.0328729 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:51:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:51:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 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 -2.168925080000000 2.168925080000000 4.627013600000000 b 2.168925080000000 -2.168925080000000 4.627013600000000 c 2.168925080000000 2.168925080000000 -4.627013600000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 O 0.26464172625934 0.26464172625934 0.00000000000000 15.999 4 O 0.01464172625934 0.51464172625934 0.50000000000000 15.999 5 O 0.73535827374066 0.73535827374066 0.00000000000000 15.999 6 O 0.48535827374066 0.98535827374066 0.50000000000000 15.999 7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 8 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.013550480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.013550480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.254027199999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 O 0.00000000000000 0.00000000000000 0.26464172625934 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.26464172625934 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.26464172625934 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.26464172625934 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.26464172625934 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.26464172625934 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.26464172625934 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.26464172625934 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.26464172625934 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.01464172625934 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.01464172625934 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.01464172625934 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.01464172625934 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.01464172625934 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.01464172625934 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.01464172625934 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.01464172625934 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.01464172625934 15.999 > 46 55 O 0.16666666666667 0.16666666666667 0.23535827374066 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.23535827374066 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.23535827374066 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.23535827374066 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.23535827374066 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.23535827374066 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.23535827374066 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.23535827374066 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.23535827374066 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.48535827374066 15.999 > 64 65 O 0.50000000000000 0.00000000000000 0.48535827374066 15.999 > 64 66 O 0.83333333333333 0.00000000000000 0.48535827374066 15.999 > 64 67 O 0.16666666666667 0.33333333333333 0.48535827374066 15.999 > 64 68 O 0.50000000000000 0.33333333333333 0.48535827374066 15.999 > 64 69 O 0.83333333333333 0.33333333333333 0.48535827374066 15.999 > 64 70 O 0.16666666666667 0.66666666666667 0.48535827374066 15.999 > 64 71 O 0.50000000000000 0.66666666666667 0.48535827374066 15.999 > 64 72 O 0.83333333333333 0.66666666666667 0.48535827374066 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.76464172625934 15.999 > 37 74 O 0.50000000000000 0.16666666666667 0.76464172625934 15.999 > 37 75 O 0.83333333333333 0.16666666666667 0.76464172625934 15.999 > 37 76 O 0.16666666666667 0.50000000000000 0.76464172625934 15.999 > 37 77 O 0.50000000000000 0.50000000000000 0.76464172625934 15.999 > 37 78 O 0.83333333333333 0.50000000000000 0.76464172625934 15.999 > 37 79 O 0.16666666666667 0.83333333333333 0.76464172625934 15.999 > 37 80 O 0.50000000000000 0.83333333333333 0.76464172625934 15.999 > 37 81 O 0.83333333333333 0.83333333333333 0.76464172625934 15.999 > 37 82 O 0.00000000000000 0.16666666666667 0.51464172625934 15.999 > 46 83 O 0.33333333333333 0.16666666666667 0.51464172625934 15.999 > 46 84 O 0.66666666666667 0.16666666666667 0.51464172625934 15.999 > 46 85 O 0.00000000000000 0.50000000000000 0.51464172625934 15.999 > 46 86 O 0.33333333333333 0.50000000000000 0.51464172625934 15.999 > 46 87 O 0.66666666666667 0.50000000000000 0.51464172625934 15.999 > 46 88 O 0.00000000000000 0.83333333333333 0.51464172625934 15.999 > 46 89 O 0.33333333333333 0.83333333333333 0.51464172625934 15.999 > 46 90 O 0.66666666666667 0.83333333333333 0.51464172625934 15.999 > 46 91 O 0.00000000000000 0.00000000000000 0.73535827374066 15.999 > 55 92 O 0.33333333333333 0.00000000000000 0.73535827374066 15.999 > 55 93 O 0.66666666666667 0.00000000000000 0.73535827374066 15.999 > 55 94 O 0.00000000000000 0.33333333333333 0.73535827374066 15.999 > 55 95 O 0.33333333333333 0.33333333333333 0.73535827374066 15.999 > 55 96 O 0.66666666666667 0.33333333333333 0.73535827374066 15.999 > 55 97 O 0.00000000000000 0.66666666666667 0.73535827374066 15.999 > 55 98 O 0.33333333333333 0.66666666666667 0.73535827374066 15.999 > 55 99 O 0.66666666666667 0.66666666666667 0.73535827374066 15.999 > 55 100 O 0.00000000000000 0.16666666666667 0.98535827374066 15.999 > 64 101 O 0.33333333333333 0.16666666666667 0.98535827374066 15.999 > 64 102 O 0.66666666666667 0.16666666666667 0.98535827374066 15.999 > 64 103 O 0.00000000000000 0.50000000000000 0.98535827374066 15.999 > 64 104 O 0.33333333333333 0.50000000000000 0.98535827374066 15.999 > 64 105 O 0.66666666666667 0.50000000000000 0.98535827374066 15.999 > 64 106 O 0.00000000000000 0.83333333333333 0.98535827374066 15.999 > 64 107 O 0.33333333333333 0.83333333333333 0.98535827374066 15.999 > 64 108 O 0.66666666666667 0.83333333333333 0.98535827374066 15.999 > 64 109 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 109 110 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 109 111 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 109 112 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 109 113 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 109 114 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 109 115 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 109 116 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 109 117 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 109 118 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 118 119 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 118 120 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 118 121 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 118 122 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 118 123 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 118 124 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 118 125 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 118 126 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 118 127 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 109 128 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 109 129 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 109 130 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 109 131 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 109 132 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 109 133 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 109 134 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 109 135 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 109 136 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 118 137 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 118 138 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 118 139 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 118 140 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 118 141 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 118 142 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 118 143 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 118 144 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4227997 0.0000000 0.0000000 0.0000000 4.4227997 0.0000000 0.0000000 0.0000000 4.3704240 -------------------------- Born effective charges -------------------------- 1 Li 1.0836348 0.0000000 0.0000000 0.0000000 1.0836348 0.0000000 0.0000000 0.0000000 1.1752160 2 Li 1.0836348 0.0000000 0.0000000 0.0000000 1.0836348 0.0000000 0.0000000 0.0000000 1.1752160 3 O -2.7917824 0.0000000 0.0000000 0.0000000 -1.6382961 0.0000000 0.0000000 0.0000000 -2.1040444 4 O -1.6382961 0.0000000 0.0000000 0.0000000 -2.7917824 0.0000000 0.0000000 0.0000000 -2.1040444 5 O -1.6382961 0.0000000 0.0000000 0.0000000 -2.7917824 0.0000000 0.0000000 0.0000000 -2.1040444 6 O -2.7917824 0.0000000 0.0000000 0.0000000 -1.6382961 0.0000000 0.0000000 0.0000000 -2.1040444 7 In 3.3464437 0.0000000 0.0000000 0.0000000 3.3464437 0.0000000 0.0000000 0.0000000 3.0328729 8 In 3.3464437 0.0000000 0.0000000 0.0000000 3.3464437 0.0000000 0.0000000 0.0000000 3.0328729 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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 12 120 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 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: 0.94, Number of G-points: 297, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 147 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 3.941 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 -0.000 -0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 -0.000) 0.000 6.312 ( 0.000 -0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.327 ( -0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 -0.000) 0.000 7.845 ( -0.000 -0.000 -0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.482 ( -0.000 0.000 0.000) 0.000 9.956 ( 0.000 0.000 -0.000) 0.000 10.107 ( 0.000 0.000 0.000) 0.000 10.107 ( 0.000 0.000 -0.000) 0.000 11.037 ( 0.000 0.000 0.000) 0.000 11.950 ( 0.000 0.000 0.000) 0.000 14.495 ( 0.000 0.000 -0.000) 0.000 14.813 ( -0.000 0.000 0.000) 0.000 14.813 ( 0.000 -0.000 0.000) 0.000 16.363 ( 0.000 0.000 -0.000) 0.000 16.363 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 17.750 17.750 0.000) 25.102 0.920 ( 23.123 23.123 0.000) 32.701 1.761 ( 43.840 43.840 0.000) 61.998 3.846 ( -8.220 -8.220 0.000) 11.625 3.966 ( 1.395 1.395 0.000) 1.974 4.439 ( 12.132 12.132 0.000) 17.158 4.760 ( 12.633 12.633 0.000) 17.865 6.234 ( -4.887 -4.887 0.000) 6.912 6.247 ( -3.290 -3.290 0.000) 4.653 6.632 ( 14.781 14.781 0.000) 20.904 7.781 ( -3.301 -3.301 0.000) 4.669 9.074 ( -4.970 -4.970 0.000) 7.028 9.618 ( 6.929 6.929 0.000) 9.799 9.776 ( -4.078 -4.078 0.000) 5.767 9.899 ( -12.667 -12.667 0.000) 17.913 10.090 ( -0.816 -0.816 0.000) 1.154 10.449 ( 12.419 12.419 0.000) 17.563 11.410 ( 14.302 14.302 0.000) 20.226 11.761 ( -8.756 -8.756 0.000) 12.383 14.327 ( -8.492 -8.492 0.000) 12.010 14.783 ( -1.836 -1.836 0.000) 2.597 16.223 ( -7.301 -7.301 0.000) 10.325 16.538 ( 8.391 8.391 0.000) 11.866 19.264 ( -1.018 -1.018 0.000) 1.439 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 17.191 17.191 0.000) 24.312 1.733 ( 18.403 18.403 0.000) 26.026 3.296 ( 35.168 35.168 0.000) 49.735 3.669 ( -0.208 -0.208 0.000) 0.294 4.063 ( 3.848 3.848 0.000) 5.442 4.974 ( 13.670 13.670 0.000) 19.332 5.212 ( 10.211 10.211 0.000) 14.440 5.958 ( -9.103 -9.103 0.000) 12.874 6.072 ( -5.602 -5.602 0.000) 7.923 7.334 ( 19.958 19.958 0.000) 28.225 7.593 ( -6.434 -6.434 0.000) 9.100 8.824 ( -7.458 -7.458 0.000) 10.547 9.460 ( -9.161 -9.161 0.000) 12.956 9.697 ( -0.011 -0.011 0.000) 0.016 9.986 ( 11.658 11.658 0.000) 16.487 10.046 ( -1.742 -1.742 0.000) 2.464 10.996 ( 15.760 15.760 0.000) 22.288 11.409 ( -7.404 -7.404 0.000) 10.471 11.961 ( 13.654 13.654 0.000) 19.310 13.858 ( -15.710 -15.710 0.000) 22.217 14.657 ( -4.810 -4.810 0.000) 6.802 15.804 ( -14.473 -14.473 0.000) 20.468 16.930 ( 10.993 10.993 0.000) 15.546 19.185 ( -3.383 -3.383 0.000) 4.785 ======================= Grid point 3 (4/147) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 13.917 13.917 0.000) 19.681 2.277 ( 9.660 9.660 0.000) 13.662 3.866 ( 10.170 10.170 0.000) 14.383 4.260 ( 6.089 6.089 0.000) 8.612 4.400 ( 21.736 21.736 0.000) 30.739 5.341 ( -8.540 -8.540 0.000) 12.077 5.366 ( 5.887 5.887 0.000) 8.325 5.732 ( 2.624 2.624 0.000) 3.711 5.837 ( -6.237 -6.237 0.000) 8.820 7.290 ( -9.269 -9.269 0.000) 13.108 8.047 ( 15.800 15.800 0.000) 22.344 8.548 ( -6.418 -6.418 0.000) 9.076 9.251 ( -1.250 -1.250 0.000) 1.768 9.775 ( 4.028 4.028 0.000) 5.697 9.928 ( -4.124 -4.124 0.000) 5.832 10.464 ( 12.444 12.444 0.000) 17.598 11.341 ( 4.624 4.624 0.000) 6.539 11.636 ( 17.215 17.215 0.000) 24.346 12.423 ( 10.059 10.059 0.000) 14.225 13.155 ( -19.998 -19.998 0.000) 28.282 14.419 ( -7.408 -7.408 0.000) 10.476 15.122 ( -20.698 -20.698 0.000) 29.271 17.326 ( 9.162 9.162 0.000) 12.957 18.991 ( -6.737 -6.737 0.000) 9.528 ======================= Grid point 4 (5/147) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 7.621 7.621 0.000) 10.777 2.511 ( 3.300 3.300 0.000) 4.667 4.324 ( 9.457 9.457 0.000) 13.374 4.464 ( 2.901 2.901 0.000) 4.102 4.901 ( -7.968 -7.968 0.000) 11.268 4.965 ( 8.371 8.371 0.000) 11.839 5.433 ( -1.588 -1.588 0.000) 2.246 5.640 ( -2.940 -2.940 0.000) 4.157 5.905 ( 3.876 3.876 0.000) 5.481 6.886 ( -11.696 -11.696 0.000) 16.540 8.361 ( -3.103 -3.103 0.000) 4.388 8.460 ( 5.069 5.069 0.000) 7.169 9.362 ( 6.318 6.318 0.000) 8.934 9.823 ( -0.222 -0.222 0.000) 0.314 9.993 ( 7.058 7.058 0.000) 9.982 10.858 ( 6.499 6.499 0.000) 9.191 11.699 ( 12.427 12.427 0.000) 17.574 12.289 ( 16.400 16.400 0.000) 23.193 12.446 ( -14.422 -14.422 0.000) 20.396 12.713 ( 4.767 4.767 0.000) 6.742 14.102 ( -8.901 -8.901 0.000) 12.588 14.250 ( -24.008 -24.008 0.000) 33.953 17.620 ( 6.232 6.232 0.000) 8.814 18.680 ( -9.074 -9.074 0.000) 12.832 ======================= Grid point 5 (6/147) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 2.344 2.344 0.000) 3.314 2.582 ( 0.907 0.907 0.000) 1.283 4.222 ( -7.008 -7.008 0.000) 9.911 4.379 ( -6.691 -6.691 0.000) 9.462 5.138 ( 2.051 2.051 0.000) 2.900 5.165 ( 14.835 14.835 0.000) 20.980 5.318 ( -3.521 -3.521 0.000) 4.979 5.674 ( 3.833 3.833 0.000) 5.421 5.991 ( 0.607 0.607 0.000) 0.858 6.402 ( -13.211 -13.211 0.000) 18.684 8.312 ( 0.420 0.420 0.000) 0.594 8.484 ( -2.291 -2.291 0.000) 3.240 9.649 ( 7.406 7.406 0.000) 10.473 9.878 ( 1.600 1.600 0.000) 2.263 10.288 ( 7.915 7.915 0.000) 11.193 10.860 ( -5.631 -5.631 0.000) 7.964 12.194 ( 12.354 12.354 0.000) 17.472 12.235 ( 3.716 3.716 0.000) 5.255 12.776 ( -1.555 -1.555 0.000) 2.199 12.868 ( 13.228 13.228 0.000) 18.707 13.350 ( -21.521 -21.521 0.000) 30.435 13.746 ( -9.597 -9.597 0.000) 13.572 17.827 ( 4.958 4.958 0.000) 7.012 18.329 ( -8.718 -8.718 0.000) 12.329 ======================= Grid point 6 (7/147) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( -0.137 -0.137 0.000) 0.194 2.603 ( 0.137 0.137 0.000) 0.194 4.138 ( -3.238 -3.238 0.000) 4.579 4.138 ( 3.238 3.238 0.000) 4.579 5.206 ( -2.118 -2.118 0.000) 2.996 5.206 ( 2.118 2.118 0.000) 2.996 5.692 ( -8.776 -8.776 0.000) 12.411 5.692 ( 8.776 8.776 0.000) 12.411 5.999 ( -2.993 -2.993 0.000) 4.233 5.999 ( 2.993 2.993 0.000) 4.233 8.376 ( -2.657 -2.657 0.000) 3.758 8.376 ( 2.657 2.657 0.000) 3.758 9.860 ( -3.043 -3.043 0.000) 4.304 9.860 ( 3.043 3.043 0.000) 4.304 10.585 ( -7.582 -7.582 0.000) 10.723 10.585 ( 7.582 7.582 0.000) 10.723 12.593 ( -7.881 -7.881 0.000) 11.145 12.593 ( 7.881 7.881 0.000) 11.145 12.612 ( -14.764 -14.764 0.000) 20.880 12.612 ( 14.764 14.764 0.000) 20.880 13.356 ( -10.861 -10.861 0.000) 15.360 13.356 ( 10.861 10.861 0.000) 15.360 18.037 ( -6.384 -6.384 0.000) 9.028 18.037 ( 6.384 6.384 0.000) 9.028 ======================= Grid point 13 (8/147) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -0.000 8.114 -7.581) 11.104 2.937 ( -0.000 9.570 4.990) 10.793 3.956 ( -0.000 5.946 3.047) 6.681 4.120 ( -0.000 5.483 33.628) 34.072 4.623 ( -0.000 3.031 -2.132) 3.706 5.282 ( 0.000 -7.028 -39.893) 40.507 6.000 ( -0.000 20.942 7.450) 22.228 6.584 ( -0.000 2.551 -0.401) 2.583 6.658 ( -0.000 2.205 -3.565) 4.192 6.768 ( -0.000 2.457 0.346) 2.482 7.761 ( -0.000 10.610 2.246) 10.845 8.058 ( 0.000 -3.908 -2.217) 4.493 9.236 ( 0.000 -0.630 -1.984) 2.082 9.398 ( 0.000 -0.323 -2.069) 2.094 9.914 ( 0.000 -0.763 -4.005) 4.077 10.372 ( -0.000 1.262 1.400) 1.885 10.508 ( 0.000 -2.790 2.238) 3.577 11.574 ( -0.000 -0.699 7.097) 7.132 12.777 ( -0.000 1.768 8.269) 8.455 13.611 ( 0.000 -5.949 -7.484) 9.560 14.578 ( 0.000 -1.253 -1.290) 1.798 16.402 ( -0.000 -0.010 0.720) 0.720 16.767 ( -0.000 3.681 2.485) 4.442 18.233 ( 0.000 -5.446 -6.906) 8.795 ======================= Grid point 14 (9/147) ======================= q-point: ( 0.41 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 7.364 -2.983 0.101) 7.946 3.087 ( 4.203 3.427 -2.638) 6.031 4.038 ( -1.518 -2.120 18.270) 18.455 4.242 ( 3.330 9.322 14.309) 17.399 4.690 ( 3.117 -2.337 -3.707) 5.378 5.167 ( 3.984 -6.695 -33.011) 33.918 6.116 ( -14.587 2.439 1.443) 14.860 6.363 ( -24.504 -0.036 0.063) 24.504 6.448 ( -13.485 0.600 0.140) 13.499 6.739 ( -6.668 -1.346 -0.705) 6.839 8.083 ( 12.859 -2.810 8.396) 15.612 8.099 ( 17.949 -3.227 3.949) 18.659 9.289 ( 6.882 -0.663 0.768) 6.957 9.445 ( 5.796 -0.848 0.548) 5.883 9.794 ( -8.566 0.906 -7.887) 11.679 10.441 ( 5.859 1.685 1.493) 6.277 10.721 ( 19.271 -0.444 0.207) 19.277 11.689 ( 6.100 6.439 -3.982) 9.722 12.740 ( -5.693 -1.400 6.321) 8.621 13.531 ( 0.101 -1.062 -2.288) 2.524 14.394 ( -15.586 -0.986 -0.049) 15.617 15.937 ( -34.389 0.295 0.101) 34.390 17.153 ( 20.738 1.508 0.352) 20.796 18.202 ( 5.673 -3.794 -0.493) 6.842 ======================= Grid point 15 (10/147) ======================= q-point: (-0.59 -0.01 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 11.962 -11.421 11.820) 20.329 3.258 ( 12.529 -2.578 -16.747) 21.073 3.927 ( -5.188 -0.517 33.956) 34.354 4.416 ( 1.692 -3.596 -14.257) 14.800 4.632 ( 2.139 -2.467 -8.501) 9.106 5.247 ( 9.836 -0.131 -8.777) 13.183 5.677 ( -22.160 -5.267 0.162) 22.778 5.857 ( -23.459 -0.455 0.516) 23.469 6.150 ( -12.313 -5.390 -3.995) 14.022 6.496 ( -11.381 -4.885 2.204) 12.579 8.226 ( 14.719 -7.846 13.742) 21.612 8.364 ( 18.759 -9.842 8.395) 22.786 9.420 ( 10.136 -3.876 0.785) 10.881 9.584 ( 9.040 -0.658 3.029) 9.557 9.721 ( -4.858 5.113 -13.232) 14.994 10.626 ( 8.473 1.488 -0.446) 8.614 11.079 ( 19.827 -3.660 1.280) 20.202 12.025 ( 10.823 10.128 -13.430) 20.002 12.535 ( -11.733 -0.156 9.449) 15.066 13.528 ( -0.274 -2.499 -2.603) 3.619 14.067 ( -17.395 4.911 2.598) 18.261 15.239 ( -38.543 1.804 0.278) 38.587 17.489 ( 14.107 -2.033 -2.832) 14.532 18.285 ( 5.615 0.428 6.119) 8.316 ======================= Grid point 16 (11/147) ======================= q-point: (-0.59 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 15.600 -16.020 18.124) 28.784 3.432 ( 15.358 -8.949 -28.084) 33.237 3.854 ( -4.209 2.640 41.356) 41.653 4.228 ( 0.309 -9.827 -21.260) 23.423 4.733 ( 3.673 3.605 -9.436) 10.748 5.138 ( -21.206 1.937 -2.717) 21.466 5.500 ( 9.563 -2.567 -1.051) 9.957 5.572 ( -10.077 4.888 4.283) 11.991 5.876 ( -3.012 -3.753 -7.739) 9.113 6.174 ( -9.089 -5.228 5.147) 11.681 8.317 ( 12.900 -10.598 18.138) 24.652 8.464 ( 16.429 -14.150 9.161) 23.539 9.508 ( 10.566 -8.070 -0.751) 13.316 9.708 ( 7.049 -3.462 4.646) 9.125 9.760 ( -4.241 6.398 -17.467) 19.079 10.767 ( 5.516 -1.628 -0.312) 5.760 11.293 ( 14.377 -8.668 1.009) 16.818 12.323 ( 0.803 -1.424 -0.490) 1.706 12.439 ( -2.386 12.251 -5.177) 13.512 13.372 ( -1.912 -7.210 -3.834) 8.387 14.039 ( -9.837 16.709 2.556) 19.558 14.617 ( -32.782 8.758 2.972) 34.062 17.628 ( 8.316 -5.218 -4.940) 10.990 18.390 ( 1.802 1.757 10.234) 10.539 ======================= Grid point 21 (12/147) ======================= q-point: ( 0.41 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( -17.692 11.161 -8.219) 22.475 2.685 ( -16.547 0.673 9.957) 19.323 3.880 ( -10.926 -2.899 27.466) 29.701 4.006 ( -0.767 8.059 4.388) 9.208 4.634 ( -4.733 8.471 -6.269) 11.552 5.354 ( -7.313 -0.025 -20.991) 22.229 5.506 ( -17.208 -2.787 4.846) 18.093 6.261 ( -4.131 -22.587 -0.949) 22.982 6.351 ( -3.964 -17.045 -1.035) 17.531 6.667 ( -4.404 -4.907 -8.109) 10.452 7.754 ( -15.164 21.129 -0.850) 26.021 8.191 ( -2.604 9.970 -13.270) 16.801 9.248 ( -1.954 1.438 -2.664) 3.604 9.487 ( 2.585 5.961 -2.133) 6.839 9.851 ( 3.251 -6.895 -0.356) 7.631 10.402 ( -1.318 5.553 5.614) 8.005 10.733 ( -0.808 14.865 -2.162) 15.043 11.693 ( 6.589 3.750 16.522) 18.179 12.760 ( 0.194 1.736 8.699) 8.873 13.653 ( 5.844 -10.901 -7.510) 14.470 14.495 ( 4.309 -9.762 -2.639) 10.992 15.950 ( 0.905 -31.344 0.243) 31.358 17.015 ( -5.169 19.273 3.262) 20.219 18.407 ( 4.155 7.528 -12.583) 15.240 ======================= Grid point 22 (13/147) ======================= q-point: ( 0.41 -0.01 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -20.569 20.830 -10.600) 31.135 2.398 ( -18.906 7.822 21.159) 29.433 3.631 ( -8.418 0.298 17.319) 19.259 4.252 ( 1.286 12.704 6.684) 14.412 4.726 ( -4.836 9.348 -14.800) 18.160 4.909 ( -23.365 1.815 10.852) 25.826 5.417 ( -2.109 -0.552 -1.922) 2.906 5.852 ( 2.245 -13.515 0.626) 13.715 5.974 ( 0.441 -14.153 -1.709) 14.263 6.508 ( 0.301 -5.399 -21.103) 21.785 7.858 ( -18.761 22.003 -1.952) 28.981 8.285 ( -8.662 10.942 -19.916) 24.318 9.230 ( -3.727 2.959 -2.075) 5.192 9.645 ( -1.551 6.888 -7.242) 10.114 9.825 ( 9.906 -9.525 8.121) 15.963 10.479 ( -4.218 6.788 6.697) 10.427 10.930 ( -7.825 13.303 -3.832) 15.902 11.881 ( 4.601 1.896 19.543) 20.167 12.898 ( 5.127 6.753 11.613) 14.379 13.377 ( 4.306 -23.347 -7.033) 24.761 14.502 ( 10.903 -6.447 -0.645) 12.683 15.442 ( 8.218 -26.284 -4.158) 27.851 17.195 ( -8.164 12.754 3.684) 15.585 18.605 ( -0.653 7.232 -16.438) 17.970 ======================= Grid point 25 (14/147) ======================= q-point: (-0.18 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 -31.262 6.407) 31.912 1.543 ( 0.000 -28.947 -13.815) 32.075 2.417 ( 0.000 -38.837 -23.638) 45.465 3.995 ( -0.000 5.254 -5.645) 7.712 4.262 ( 0.000 -8.300 -15.187) 17.307 4.317 ( 0.000 -7.443 2.855) 7.971 5.206 ( 0.000 -15.974 -6.231) 17.147 6.350 ( 0.000 -4.659 2.562) 5.317 6.483 ( 0.000 -4.653 -2.236) 5.163 6.587 ( 0.000 -11.952 3.353) 12.413 7.448 ( -0.000 4.092 22.722) 23.087 8.442 ( 0.000 -12.739 40.225) 42.194 9.382 ( -0.000 1.146 5.262) 5.386 9.506 ( 0.000 -3.675 7.042) 7.943 10.110 ( -0.000 14.606 -12.013) 18.912 10.202 ( 0.000 -1.581 -4.279) 4.561 10.577 ( -0.000 2.095 -2.346) 3.145 11.738 ( -0.000 13.854 -12.418) 18.605 12.210 ( 0.000 4.392 -42.089) 42.318 14.326 ( -0.000 8.210 4.036) 9.148 14.740 ( -0.000 1.792 2.802) 3.326 16.380 ( 0.000 0.182 -1.642) 1.652 16.438 ( 0.000 -5.025 1.058) 5.135 18.695 ( 0.000 -10.677 31.749) 33.496 ======================= Grid point 26 (15/147) ======================= q-point: (-0.18 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 21.050 -21.050 -2.135) 29.845 1.001 ( 12.934 -12.934 -24.334) 30.442 2.045 ( 35.996 -35.996 -23.091) 55.898 4.025 ( 1.294 -1.294 -5.367) 5.671 4.100 ( -5.806 5.806 -7.803) 11.327 4.396 ( 11.617 -11.617 3.952) 16.898 5.110 ( -7.733 7.733 -25.829) 28.049 6.219 ( -4.681 4.681 1.295) 6.746 6.237 ( -2.823 2.823 0.986) 4.112 6.627 ( 13.441 -13.441 0.694) 19.021 7.494 ( -2.284 2.284 24.875) 25.084 8.240 ( 21.748 -21.748 47.776) 56.820 9.352 ( -2.120 2.120 6.892) 7.516 9.520 ( 5.739 -5.739 7.695) 11.184 10.171 ( 0.140 -0.140 -6.203) 6.206 10.232 ( -0.516 0.516 -5.193) 5.244 10.722 ( -12.945 12.945 -9.117) 20.452 11.889 ( -7.267 7.267 -10.268) 14.528 12.424 ( -19.194 19.194 -61.511) 67.234 14.275 ( -10.002 10.002 4.519) 14.849 14.788 ( -1.112 1.112 -0.615) 1.689 16.178 ( -7.241 7.241 4.030) 11.004 16.560 ( 8.389 -8.389 -1.921) 12.018 18.524 ( 26.849 -26.849 47.669) 60.943 ======================= Grid point 28 (16/147) ======================= q-point: (-0.18 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 23.755 4.566 0.047) 24.189 2.042 ( 26.627 1.616 -9.530) 28.327 3.204 ( 16.677 16.296 -10.884) 25.732 3.878 ( -0.683 0.891 -7.247) 7.333 4.552 ( 23.457 1.679 -6.691) 24.451 4.696 ( 10.186 12.162 -3.494) 16.245 5.575 ( 20.099 -2.091 5.621) 20.975 6.212 ( 3.105 -21.143 0.869) 21.387 6.301 ( 3.518 -15.471 0.238) 15.867 7.028 ( 0.355 7.997 18.741) 20.379 7.493 ( 7.910 12.482 2.156) 14.934 8.529 ( -6.473 3.534 15.018) 16.731 9.312 ( -0.744 -2.279 4.846) 5.406 9.620 ( -4.998 5.301 2.488) 7.699 9.899 ( 1.545 -0.825 1.017) 2.026 10.226 ( 2.108 0.803 -6.627) 7.000 10.782 ( 5.673 13.270 7.414) 16.225 11.483 ( -8.542 0.001 -13.904) 16.318 12.328 ( 5.677 7.113 -24.624) 26.252 13.969 ( -7.816 -18.037 6.646) 20.751 14.640 ( -4.933 -5.097 1.601) 7.272 15.993 ( -3.123 -24.460 0.904) 24.675 16.846 ( 6.407 17.179 -1.798) 18.423 18.811 ( -5.868 7.081 14.951) 17.553 ======================= Grid point 29 (17/147) ======================= q-point: (-0.18 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 12.993 4.524 -8.808) 16.336 2.591 ( 17.961 6.110 -13.529) 23.302 3.609 ( 7.149 8.589 7.543) 13.483 4.097 ( 4.853 14.144 -7.693) 16.816 4.987 ( 0.171 13.117 4.418) 13.842 5.129 ( 26.416 -5.151 -10.350) 28.836 5.696 ( 3.710 -21.144 6.302) 22.373 5.896 ( 6.666 -8.154 5.620) 11.937 6.020 ( 1.443 -17.302 1.054) 17.394 6.893 ( -8.299 -5.970 21.173) 23.512 8.097 ( 11.079 20.564 -8.067) 24.712 8.442 ( -8.350 4.721 -2.293) 9.862 9.289 ( 1.142 0.436 -1.819) 2.192 9.623 ( -0.752 4.739 4.609) 6.654 9.918 ( -0.139 -2.944 7.064) 7.654 10.427 ( 5.013 12.261 -4.986) 14.154 11.166 ( -0.634 19.948 0.030) 19.958 11.562 ( 9.725 8.039 0.472) 12.626 12.570 ( 1.025 7.463 -14.885) 16.682 13.411 ( -3.171 -25.311 2.574) 25.638 14.375 ( -8.260 -8.319 2.993) 12.100 15.351 ( -6.910 -31.841 1.220) 32.605 17.276 ( 6.499 13.740 -1.689) 15.292 18.749 ( -10.883 3.514 6.956) 13.386 ======================= Grid point 30 (18/147) ======================= q-point: (-0.18 -0.02 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 2.868 7.299 -11.437) 13.867 2.881 ( 7.737 -0.918 -24.444) 25.655 3.988 ( 7.704 15.715 20.435) 26.906 4.447 ( 5.779 7.263 -2.984) 9.750 4.988 ( -3.058 -12.044 1.944) 12.577 5.252 ( 0.106 -8.034 7.117) 10.733 5.360 ( 1.741 -10.249 -5.065) 11.564 5.805 ( 6.892 -10.289 -0.163) 12.385 5.920 ( 1.763 -1.687 11.038) 11.304 6.569 ( -9.015 -9.836 15.288) 20.291 8.389 ( -5.191 5.995 -10.779) 13.382 8.574 ( 1.712 11.813 -13.197) 17.794 9.414 ( 6.315 4.748 -2.341) 8.241 9.734 ( -1.560 6.509 0.454) 6.709 9.922 ( 4.592 3.150 8.226) 9.934 10.745 ( 1.097 11.159 -0.695) 11.234 11.557 ( 0.148 21.257 -4.154) 21.659 12.014 ( 11.449 12.205 11.450) 20.277 12.454 ( -7.543 -8.395 -1.976) 11.458 13.146 ( 9.415 -7.978 -10.109) 15.953 14.031 ( -9.971 -8.612 4.189) 13.825 14.540 ( -7.407 -36.826 0.923) 37.575 17.607 ( 5.562 8.674 -1.109) 10.364 18.549 ( -10.922 -1.776 2.813) 11.417 ======================= Grid point 31 (19/147) ======================= q-point: (-0.18 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( -3.185 7.337 -14.228) 16.322 2.924 ( 2.045 -2.613 -26.368) 26.576 4.411 ( 2.055 -13.511 1.861) 13.793 4.423 ( 5.918 12.367 17.933) 22.574 4.667 ( -0.322 -14.577 8.443) 16.849 5.086 ( -7.517 -2.580 14.836) 16.831 5.350 ( 2.291 8.437 -8.085) 11.908 5.791 ( 3.639 -4.436 2.907) 6.432 5.913 ( -0.877 0.448 7.873) 7.934 6.198 ( -7.857 -10.628 7.798) 15.346 8.421 ( -3.595 5.940 -14.508) 16.084 8.677 ( -4.154 3.644 -18.188) 19.009 9.650 ( 5.955 5.578 1.450) 8.287 9.820 ( -0.211 4.019 0.644) 4.076 10.165 ( 4.044 10.280 6.977) 13.065 10.796 ( -5.258 -1.466 -0.253) 5.464 11.920 ( -4.562 18.561 0.957) 19.138 12.145 ( -2.483 4.275 -1.871) 5.286 12.608 ( 14.499 8.985 12.316) 21.039 13.222 ( 7.543 -3.655 -11.233) 14.015 13.672 ( -11.082 -12.189 2.765) 16.704 13.736 ( -0.897 -31.158 0.253) 31.172 17.834 ( 4.542 5.239 0.144) 6.935 18.297 ( -7.255 -5.279 -0.148) 8.973 ======================= Grid point 32 (20/147) ======================= q-point: ( 0.82 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( -5.934 5.934 -15.767) 17.862 2.911 ( 1.206 -1.206 -25.892) 25.948 4.305 ( 9.626 -9.626 2.197) 13.789 4.392 ( 10.540 -10.540 -1.270) 14.960 4.739 ( -7.647 7.647 25.684) 27.868 4.910 ( -3.690 3.690 17.794) 18.543 5.587 ( -3.813 3.813 2.990) 6.165 5.705 ( -0.372 0.372 -0.275) 0.594 5.929 ( 1.288 -1.288 2.168) 2.832 5.967 ( 1.311 -1.311 5.026) 5.357 8.452 ( -5.673 5.673 -15.879) 17.791 8.654 ( -1.907 1.907 -19.273) 19.461 9.786 ( -1.170 1.170 4.779) 5.057 9.847 ( -0.621 0.621 -0.115) 0.886 10.354 ( -6.617 6.617 8.586) 12.699 10.660 ( 2.129 -2.129 -3.642) 4.725 12.060 ( -12.655 12.655 3.675) 18.270 12.214 ( -7.728 7.728 -1.664) 11.055 13.025 ( 5.932 -5.932 14.164) 16.462 13.133 ( 14.372 -14.372 -0.800) 20.341 13.277 ( 3.651 -3.651 -6.114) 8.002 13.497 ( 3.503 -3.503 -5.072) 7.090 17.966 ( -1.803 1.803 3.390) 4.242 18.131 ( 2.523 -2.523 -3.925) 5.305 ======================= Grid point 37 (21/147) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -0.000 26.983 -7.045) 27.887 2.073 ( -0.000 25.680 9.296) 27.310 3.001 ( -0.000 21.294 20.009) 29.220 3.904 ( 0.000 -2.176 4.046) 4.594 4.465 ( -0.000 7.593 -2.593) 8.024 4.625 ( -0.000 27.899 13.860) 31.152 5.594 ( -0.000 21.019 -5.962) 21.848 6.445 ( -0.000 4.900 -1.495) 5.123 6.584 ( -0.000 5.591 1.286) 5.737 6.795 ( -0.000 7.924 -9.852) 12.643 7.391 ( 0.000 -0.468 -11.778) 11.787 8.484 ( 0.000 -6.615 -19.098) 20.211 9.355 ( 0.000 -1.665 -4.066) 4.394 9.537 ( 0.000 -1.155 -5.282) 5.407 9.908 ( 0.000 -2.385 5.866) 6.332 10.240 ( -0.000 2.406 3.176) 3.984 10.636 ( -0.000 2.866 -6.367) 6.982 11.483 ( 0.000 -10.644 13.664) 17.320 12.255 ( -0.000 6.015 26.284) 26.963 14.152 ( 0.000 -9.684 -6.854) 11.864 14.700 ( 0.000 -2.385 -2.249) 3.278 16.378 ( -0.000 -0.043 1.310) 1.311 16.536 ( -0.000 5.022 0.743) 5.076 18.726 ( 0.000 -4.696 -16.475) 17.131 ======================= Grid point 38 (22/147) ======================= q-point: ( 0.22 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 0.319 15.858 -1.015) 15.893 2.505 ( 1.514 21.251 9.386) 23.281 3.418 ( 11.525 6.889 11.545) 17.708 3.926 ( 2.594 5.392 1.982) 6.303 4.729 ( 12.164 3.447 -2.931) 12.978 5.211 ( -3.147 32.136 10.774) 34.039 5.899 ( -3.853 12.349 -15.381) 20.098 6.280 ( -25.666 3.608 -0.703) 25.928 6.365 ( -16.759 2.910 -0.229) 17.011 6.956 ( 0.609 -5.826 -18.358) 19.270 7.691 ( 19.919 10.481 7.174) 23.624 8.336 ( 5.644 -11.938 -1.687) 13.312 9.297 ( -1.250 -0.769 -1.477) 2.082 9.544 ( 3.669 -2.646 -3.413) 5.666 9.965 ( -0.765 3.095 -7.397) 8.055 10.266 ( 2.549 2.042 6.597) 7.361 10.800 ( 17.100 -3.201 -2.545) 17.582 11.445 ( 4.079 4.782 3.767) 7.328 12.439 ( 5.413 5.331 18.098) 19.628 13.820 ( -14.998 -7.595 -6.258) 17.939 14.546 ( -8.928 -4.726 -1.871) 10.273 15.947 ( -29.496 -1.696 0.092) 29.545 16.959 ( 19.092 5.437 1.789) 19.932 18.645 ( 6.082 -10.676 -8.491) 14.935 ======================= Grid point 39 (23/147) ======================= q-point: ( 0.22 -0.03 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 2.420 4.387 5.398) 7.365 2.883 ( 0.997 12.068 20.092) 23.459 3.712 ( 12.526 3.509 -9.000) 15.818 4.238 ( 12.006 9.268 3.320) 15.526 4.951 ( 9.025 -3.073 -3.559) 10.176 5.554 ( -14.354 15.101 5.309) 21.500 5.724 ( -26.062 0.284 -5.890) 26.721 5.991 ( -6.395 2.005 -14.073) 15.587 6.068 ( -16.746 3.998 -0.395) 17.221 6.740 ( -7.761 -7.454 -11.488) 15.741 8.205 ( 15.126 -2.114 10.307) 18.425 8.317 ( 12.344 -2.392 8.191) 15.006 9.336 ( 3.446 3.455 2.242) 5.371 9.600 ( 6.602 -2.006 -1.539) 7.069 9.920 ( -2.505 1.040 -9.194) 9.586 10.500 ( 12.901 2.641 3.420) 13.606 11.139 ( 21.847 -1.349 2.504) 22.031 11.781 ( 11.192 12.095 -8.446) 18.517 12.541 ( -0.460 -3.732 10.049) 10.730 13.412 ( -17.224 2.794 1.039) 17.480 14.218 ( -11.316 -7.994 -3.006) 14.178 15.253 ( -36.758 -3.284 -0.279) 36.906 17.390 ( 14.184 5.518 1.330) 15.277 18.527 ( 3.858 -11.659 -3.675) 12.819 ======================= Grid point 40 (24/147) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 6.577 -3.358 9.285) 11.863 2.984 ( -3.506 2.925 28.328) 28.694 4.089 ( 18.732 2.824 -20.709) 28.067 4.579 ( 0.862 7.477 -2.392) 7.897 4.927 ( -3.874 -4.067 -3.597) 6.670 5.228 ( -18.004 -1.567 -4.875) 18.719 5.347 ( -11.527 -1.781 5.245) 12.789 5.875 ( -2.972 -4.086 -14.674) 15.520 5.970 ( -8.038 6.419 -1.812) 10.445 6.405 ( -10.681 -8.189 -5.480) 14.532 8.285 ( 8.483 -5.865 11.657) 15.565 8.540 ( 10.737 -4.729 15.472) 19.417 9.537 ( 6.402 5.764 0.933) 8.665 9.707 ( 7.474 -1.133 0.532) 7.578 10.006 ( 5.537 3.700 -10.512) 12.444 10.733 ( 7.785 -1.578 1.730) 8.129 11.533 ( 21.290 -2.614 0.611) 21.459 12.141 ( 0.062 0.587 -2.243) 2.319 12.424 ( 6.464 5.219 -4.905) 9.648 13.339 ( -7.912 10.963 7.699) 15.559 13.837 ( -9.565 -10.233 -2.937) 14.312 14.460 ( -39.548 -1.158 -0.267) 39.566 17.706 ( 8.584 4.541 0.032) 9.711 18.357 ( -0.684 -8.529 -0.036) 8.556 ======================= Grid point 41 (25/147) ======================= q-point: (-0.78 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 8.198 -7.183 11.979) 16.196 2.942 ( -2.316 0.257 29.104) 29.198 4.449 ( 11.638 -0.302 -19.398) 22.623 4.566 ( -7.543 8.827 -7.816) 13.997 4.670 ( -15.684 2.968 -1.916) 16.077 4.909 ( -4.126 -10.264 -11.486) 15.947 5.418 ( 9.877 3.808 2.286) 10.830 5.742 ( -1.564 -6.061 -6.703) 9.171 5.948 ( -2.411 2.794 -3.266) 4.928 6.071 ( -7.976 -5.313 -1.875) 9.765 8.324 ( 7.620 -6.486 13.342) 16.677 8.583 ( 6.078 -5.818 17.511) 19.428 9.728 ( 4.559 1.646 -2.412) 5.414 9.806 ( 4.306 -1.510 0.919) 4.654 10.188 ( 8.746 -1.570 -12.114) 15.024 10.723 ( -2.572 -1.616 4.938) 5.797 11.788 ( 15.575 -8.750 -3.839) 18.272 12.082 ( 4.296 -4.079 5.120) 7.830 12.860 ( 13.679 9.951 -12.123) 20.811 13.424 ( -11.376 10.976 4.916) 16.555 13.469 ( -7.292 -5.462 0.623) 9.132 13.793 ( -30.664 6.121 1.662) 31.313 17.895 ( 4.968 1.152 -3.382) 6.119 18.204 ( -3.425 -2.200 4.471) 6.046 ======================= Grid point 47 (26/147) ======================= q-point: ( 0.22 -0.03 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -25.091 12.058 2.811) 27.980 1.499 ( -29.276 3.046 11.170) 31.482 2.732 ( -32.265 26.108 15.603) 44.341 3.948 ( 6.141 -1.752 10.672) 12.436 4.165 ( -12.521 -3.960 10.106) 16.571 4.574 ( -6.381 17.892 -2.055) 19.106 5.201 ( -15.878 -0.154 5.496) 16.803 6.176 ( -0.228 -13.567 -1.145) 13.617 6.242 ( -2.236 -12.272 -0.278) 12.478 6.890 ( -12.573 17.004 -5.658) 21.891 7.445 ( 1.772 0.508 -19.171) 19.260 8.529 ( -7.315 6.578 -33.253) 34.678 9.326 ( 0.828 -2.735 -7.254) 7.796 9.627 ( -4.499 8.806 -8.337) 12.934 10.045 ( 15.346 -7.708 12.193) 21.061 10.189 ( -1.537 -0.093 6.590) 6.768 10.647 ( -5.524 7.619 -1.584) 9.543 11.698 ( 11.885 -4.077 13.260) 18.267 12.258 ( 0.034 4.813 37.589) 37.895 14.116 ( 7.520 -17.552 -6.006) 20.018 14.730 ( 4.267 -1.944 -0.197) 4.694 16.067 ( 4.666 -17.243 -2.628) 18.055 16.712 ( -7.523 13.940 1.769) 15.939 18.828 ( -5.631 10.157 -27.224) 29.598 ======================= Grid point 49 (27/147) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 0.000 -19.090 9.697) 21.412 2.688 ( 0.000 -16.102 -8.961) 18.428 3.840 ( 0.000 -7.654 -21.701) 23.011 4.002 ( 0.000 -5.281 -13.207) 14.223 4.531 ( 0.000 -6.359 3.408) 7.215 5.356 ( 0.000 -4.847 27.281) 27.709 5.534 ( 0.000 -21.363 -7.527) 22.650 6.511 ( 0.000 -4.870 1.219) 5.020 6.573 ( 0.000 -5.892 8.534) 10.371 6.704 ( 0.000 -4.070 -1.057) 4.205 7.498 ( 0.000 -16.025 1.471) 16.093 8.079 ( 0.000 -2.301 15.444) 15.615 9.244 ( -0.000 0.211 3.943) 3.948 9.415 ( -0.000 1.366 2.959) 3.260 9.939 ( -0.000 2.780 -1.853) 3.341 10.348 ( 0.000 -1.263 -3.015) 3.268 10.567 ( -0.000 2.514 -0.884) 2.665 11.657 ( -0.000 7.639 -16.033) 17.760 12.740 ( 0.000 -1.571 -10.881) 10.993 13.758 ( -0.000 9.423 9.695) 13.520 14.605 ( -0.000 1.471 2.617) 3.002 16.406 ( -0.000 0.387 -1.437) 1.488 16.680 ( 0.000 -5.329 -2.885) 6.060 18.323 ( -0.000 3.064 13.146) 13.499 ======================= Grid point 50 (28/147) ======================= q-point: (-0.37 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 13.945 -23.226 8.474) 28.385 2.322 ( 0.572 -20.935 -16.219) 26.489 3.611 ( 2.759 -17.618 -23.120) 29.198 4.037 ( 6.816 3.669 -6.425) 10.060 4.514 ( 10.909 -8.024 7.030) 15.259 4.907 ( -0.596 -25.739 -8.559) 27.131 5.413 ( 0.326 -3.355 6.655) 7.460 6.185 ( -18.490 -3.420 1.649) 18.876 6.275 ( -15.369 -3.637 2.913) 16.060 6.594 ( -3.162 -2.550 17.040) 17.518 7.434 ( 20.891 -17.600 3.478) 27.537 8.069 ( 10.497 -10.239 25.569) 29.475 9.216 ( -1.312 -1.216 3.887) 4.279 9.504 ( 7.106 -1.875 7.482) 10.488 9.996 ( -7.650 12.756 -9.663) 17.737 10.371 ( 4.240 -1.798 -6.325) 7.824 10.698 ( 9.939 -2.381 0.318) 10.225 11.851 ( 1.124 8.980 -17.942) 20.095 12.790 ( 4.121 3.938 -15.016) 16.062 13.791 ( -17.598 8.224 8.283) 21.117 14.597 ( -3.525 6.324 2.149) 7.552 15.970 ( -27.749 1.046 1.140) 27.792 16.903 ( 17.815 -6.516 -3.356) 19.264 18.422 ( 10.044 -3.736 19.297) 22.073 ======================= Grid point 51 (29/147) ======================= q-point: (-0.37 -0.03 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 20.567 -20.567 9.825) 30.701 2.064 ( 14.215 -14.215 -25.900) 32.786 3.446 ( 11.650 -11.650 -15.931) 22.919 4.256 ( 3.474 -3.474 -5.436) 7.327 4.457 ( 14.683 -14.683 -15.216) 25.743 4.653 ( 8.053 -8.053 14.785) 18.663 5.375 ( 1.153 -1.153 -8.041) 8.205 5.946 ( -7.744 7.744 0.325) 10.957 6.033 ( -6.198 6.198 1.863) 8.961 6.538 ( -2.324 2.324 27.630) 27.825 7.477 ( 20.367 -20.367 3.585) 29.025 8.072 ( 13.289 -13.289 27.730) 33.499 9.186 ( 0.666 -0.666 3.350) 3.480 9.554 ( 6.324 -6.324 10.321) 13.657 10.073 ( -13.371 13.371 -11.804) 22.291 10.399 ( 3.853 -3.853 -7.204) 9.033 10.781 ( 6.996 -6.996 -0.454) 9.904 11.960 ( -3.407 3.407 -16.436) 17.128 12.954 ( -1.075 1.075 -22.037) 22.089 13.574 ( -16.093 16.093 11.708) 25.593 14.684 ( -6.947 6.947 -2.564) 10.154 15.651 ( -14.086 14.086 6.154) 20.849 17.012 ( 10.969 -10.969 -3.698) 15.947 18.498 ( 10.804 -10.804 22.283) 27.018 ======================= Grid point 54 (30/147) ======================= q-point: (-0.37 -0.03 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 7.067 8.784 4.366) 12.090 2.949 ( 10.701 2.112 -3.328) 11.404 4.032 ( 3.352 -5.614 -22.573) 23.501 4.073 ( 7.377 9.033 -10.702) 15.829 4.696 ( 1.598 5.605 4.696) 7.485 5.297 ( -6.351 1.747 34.615) 35.236 5.917 ( 17.870 -8.729 -6.492) 20.921 6.331 ( 2.920 -24.314 0.333) 24.491 6.415 ( 2.571 -16.971 -0.197) 17.166 6.735 ( 2.054 -5.840 3.279) 7.006 7.994 ( 9.202 19.484 -1.790) 21.622 8.183 ( -2.895 11.346 0.860) 11.741 9.282 ( 1.292 4.790 0.706) 5.011 9.455 ( -0.548 5.052 1.185) 5.218 9.809 ( -1.844 -7.663 5.652) 9.699 10.420 ( 0.716 5.891 -4.126) 7.228 10.732 ( -0.550 18.831 0.928) 18.862 11.625 ( -0.116 5.275 -7.249) 8.965 12.758 ( -0.359 -2.452 -5.822) 6.327 13.569 ( -3.008 -4.296 4.855) 7.147 14.429 ( -2.637 -13.852 1.660) 14.199 15.937 ( -0.378 -33.456 -0.478) 33.461 17.101 ( 3.744 20.206 -2.382) 20.688 18.301 ( -6.033 6.180 6.660) 10.907 ======================= Grid point 55 (31/147) ======================= q-point: (-0.37 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -3.850 12.016 -9.456) 15.767 3.230 ( 5.589 10.752 10.361) 15.943 3.932 ( 0.436 -7.266 -30.922) 31.768 4.394 ( 4.031 9.289 4.598) 11.121 4.710 ( -4.100 -1.425 14.313) 14.957 5.277 ( -2.930 6.078 15.512) 16.916 5.729 ( 0.156 -23.282 -0.963) 23.302 5.865 ( -0.418 -24.387 0.243) 24.392 6.183 ( 2.557 -13.138 -0.089) 13.385 6.558 ( -1.835 -11.512 1.327) 11.732 8.343 ( -4.220 13.709 -9.322) 17.107 8.476 ( -1.536 19.012 -4.924) 19.700 9.454 ( 0.456 8.682 -3.435) 9.348 9.574 ( 1.746 5.820 -0.712) 6.118 9.680 ( -0.807 -0.408 11.349) 11.385 10.597 ( 1.150 9.441 -1.425) 9.617 11.135 ( -1.901 22.620 -0.844) 22.715 11.851 ( 7.174 10.431 4.546) 13.452 12.572 ( -3.254 -11.469 -3.118) 12.323 13.530 ( 2.234 -0.371 -1.212) 2.568 14.046 ( -2.408 -18.270 1.052) 18.458 15.221 ( -0.105 -39.257 -0.005) 39.257 17.493 ( 1.696 14.283 -0.185) 14.385 18.312 ( -3.647 4.696 0.245) 5.951 ======================= Grid point 56 (32/147) ======================= q-point: ( 0.63 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( -10.657 14.215 -19.243) 26.190 3.539 ( -1.731 15.894 24.964) 29.645 3.809 ( 1.724 -6.480 -37.568) 38.162 4.413 ( -8.448 -1.976 24.304) 25.806 4.646 ( 4.178 -3.217 6.183) 8.127 5.148 ( -1.530 -22.383 2.803) 22.610 5.477 ( 2.903 -1.410 -6.848) 7.570 5.545 ( -1.083 -0.737 4.821) 4.995 5.954 ( -3.143 -8.018 5.176) 10.047 6.266 ( -3.906 -12.021 -1.573) 12.737 8.488 ( -7.114 12.397 -15.502) 21.086 8.688 ( -8.940 14.469 -9.129) 19.303 9.567 ( 2.032 1.916 4.548) 5.337 9.718 ( -0.388 7.214 3.108) 7.865 9.763 ( -3.452 9.059 5.145) 10.975 10.770 ( 0.783 5.403 -0.922) 5.536 11.448 ( -7.254 18.120 -2.380) 19.663 12.229 ( 9.516 4.046 4.841) 11.417 12.339 ( -0.183 -0.926 2.731) 2.889 13.512 ( -6.135 -1.561 3.840) 7.404 13.774 ( 9.558 -12.660 -5.634) 16.834 14.494 ( 4.328 -38.162 -0.789) 38.414 17.701 ( -2.268 8.255 3.061) 9.092 18.347 ( 1.782 0.494 -5.671) 5.965 ======================= Grid point 57 (33/147) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -14.300 14.300 -22.143) 29.988 3.669 ( -6.936 6.936 18.910) 21.303 3.800 ( -0.014 0.014 -29.285) 29.285 4.259 ( -3.223 3.223 25.631) 26.033 4.754 ( 4.185 -4.185 6.626) 8.884 4.759 ( 14.128 -14.128 1.724) 20.054 5.467 ( 1.558 -1.558 -3.843) 4.430 5.628 ( -3.716 3.716 1.553) 5.480 5.868 ( -0.395 0.395 6.380) 6.405 6.042 ( 3.363 -3.363 -3.763) 6.065 8.538 ( -10.112 10.112 -17.926) 22.932 8.734 ( -11.622 11.622 -10.333) 19.415 9.612 ( 1.351 -1.351 8.699) 8.906 9.803 ( -9.665 9.665 10.016) 16.945 9.807 ( -3.060 3.060 -2.498) 4.997 10.824 ( -0.318 0.318 -2.154) 2.200 11.550 ( -12.364 12.364 -2.112) 17.613 12.217 ( 4.895 -4.895 -8.095) 10.652 12.538 ( -5.163 5.163 19.730) 21.037 13.375 ( -2.047 2.047 1.286) 3.168 13.828 ( 13.088 -13.088 -3.818) 18.899 14.082 ( 20.884 -20.884 -3.452) 29.736 17.752 ( -4.919 4.919 4.450) 8.259 18.374 ( 2.950 -2.950 -8.012) 9.033 ======================= Grid point 61 (34/147) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -0.000 33.455 0.000) 33.455 0.712 ( -0.000 36.299 0.000) 36.299 1.135 ( -0.000 56.998 0.000) 56.998 3.957 ( -0.000 2.174 0.000) 2.174 3.995 ( 0.000 -9.627 -0.000) 9.627 4.229 ( -0.000 4.618 0.000) 4.618 4.658 ( -0.000 22.747 0.000) 22.747 6.332 ( -0.000 2.047 0.000) 2.047 6.361 ( -0.000 3.365 0.000) 3.365 6.408 ( -0.000 8.076 0.000) 8.076 7.813 ( 0.000 -3.338 -0.000) 3.338 9.180 ( 0.000 -0.456 -0.000) 0.456 9.472 ( 0.000 -0.983 -0.000) 0.983 9.823 ( 0.000 -7.876 -0.000) 7.876 10.024 ( 0.000 -17.040 -0.000) 17.040 10.118 ( -0.000 1.125 0.000) 1.125 10.300 ( -0.000 13.828 0.000) 13.828 11.245 ( -0.000 16.950 0.000) 16.950 11.848 ( 0.000 -10.174 -0.000) 10.174 14.464 ( 0.000 -3.185 -0.000) 3.185 14.802 ( 0.000 -1.097 -0.000) 1.097 16.363 ( 0.000 -0.058 -0.000) 0.058 16.388 ( -0.000 2.447 0.000) 2.447 19.239 ( 0.000 -4.358 -0.000) 4.358 ======================= Grid point 62 (35/147) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -4.809 32.070 -0.000) 32.428 1.413 ( 13.466 26.390 -0.000) 29.627 2.581 ( 35.758 38.496 -0.000) 52.542 3.749 ( -7.459 -1.693 0.000) 7.648 4.055 ( -0.992 9.891 -0.000) 9.940 4.594 ( 20.314 5.643 -0.000) 21.083 5.147 ( 0.651 24.854 -0.000) 24.862 6.189 ( -14.681 0.017 0.000) 14.681 6.243 ( -11.236 2.087 0.000) 11.428 6.939 ( 20.692 16.567 -0.000) 26.507 7.685 ( -3.188 -6.668 0.000) 7.391 8.956 ( -7.107 -9.333 0.000) 11.731 9.561 ( 2.713 -12.932 0.000) 13.214 9.698 ( -0.060 -3.617 0.000) 3.618 9.800 ( 4.727 6.135 -0.000) 7.745 10.099 ( -3.694 1.413 -0.000) 3.955 10.714 ( 12.473 14.089 -0.000) 18.817 11.537 ( -5.048 -13.540 0.000) 14.450 11.704 ( 11.675 15.135 -0.000) 19.115 14.184 ( -16.598 -6.986 0.000) 18.008 14.733 ( -3.233 -3.327 0.000) 4.640 16.097 ( -15.758 -5.746 0.000) 16.773 16.693 ( 13.574 7.569 -0.000) 15.541 19.176 ( 3.739 -7.642 0.000) 8.507 ======================= Grid point 63 (36/147) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 5.199 22.572 -0.000) 23.163 2.079 ( 10.584 16.994 -0.000) 20.020 3.739 ( 32.622 9.042 -0.000) 33.852 3.743 ( 2.157 7.630 -0.000) 7.929 4.369 ( -3.227 29.305 -0.000) 29.483 5.059 ( 19.292 -0.032 -0.000) 19.292 5.552 ( -7.145 18.796 -0.000) 20.109 5.847 ( -14.535 -1.883 0.000) 14.657 6.021 ( -12.930 -0.373 0.000) 12.936 7.437 ( -6.039 -9.849 0.000) 11.553 7.687 ( 21.237 16.291 -0.000) 26.766 8.642 ( -3.414 -11.613 0.000) 12.105 9.310 ( -4.116 -5.226 0.000) 6.653 9.696 ( 3.685 -0.184 -0.000) 3.689 10.022 ( -5.364 -1.082 0.000) 5.472 10.201 ( 14.285 10.330 -0.000) 17.629 11.194 ( 13.267 -1.962 -0.000) 13.411 11.382 ( 6.189 11.816 -0.000) 13.338 12.194 ( 12.824 10.070 -0.000) 16.305 13.601 ( -25.028 -10.938 0.000) 27.314 14.548 ( -6.101 -6.459 0.000) 8.885 15.551 ( -23.441 -11.583 0.000) 26.147 17.115 ( 12.932 8.387 -0.000) 15.414 19.053 ( 0.465 -9.841 0.000) 9.852 ======================= Grid point 64 (37/147) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 7.265 12.246 -0.000) 14.238 2.444 ( 3.645 7.557 -0.000) 8.390 4.107 ( 11.226 14.140 -0.000) 18.055 4.259 ( 18.674 -0.070 -0.000) 18.674 4.899 ( -2.354 23.267 -0.000) 23.386 5.137 ( -10.070 -8.637 0.000) 13.266 5.420 ( -1.681 -1.253 0.000) 2.096 5.767 ( -10.230 -1.265 0.000) 10.307 5.886 ( -2.459 10.066 -0.000) 10.362 7.080 ( -8.517 -12.605 0.000) 15.213 8.278 ( 13.745 7.977 -0.000) 15.892 8.409 ( -1.439 -7.361 0.000) 7.500 9.276 ( 2.378 3.833 -0.000) 4.511 9.791 ( 5.201 -2.916 0.000) 5.963 9.922 ( -1.499 4.197 -0.000) 4.457 10.658 ( 13.564 7.364 -0.000) 15.434 11.428 ( 15.342 4.429 -0.000) 15.969 11.966 ( 16.693 16.484 -0.000) 23.460 12.509 ( 7.490 -3.740 0.000) 8.372 12.916 ( -24.737 -2.093 0.000) 24.825 14.263 ( -7.894 -8.874 0.000) 11.877 14.774 ( -29.749 -15.154 0.000) 33.386 17.476 ( 9.122 6.752 -0.000) 11.349 18.812 ( -4.111 -11.311 0.000) 12.035 ======================= Grid point 65 (38/147) ======================= q-point: ( 0.04 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 4.806 3.577 -0.000) 5.991 2.565 ( 0.641 2.120 -0.000) 2.215 4.410 ( -9.049 0.625 0.000) 9.070 4.475 ( 0.246 0.310 -0.000) 0.396 4.920 ( 7.372 8.642 -0.000) 11.360 5.074 ( 0.887 0.402 -0.000) 0.974 5.360 ( -0.526 -5.318 0.000) 5.344 5.672 ( -3.711 6.136 -0.000) 7.171 5.984 ( -0.715 3.406 -0.000) 3.480 6.632 ( -10.635 -14.595 0.000) 18.059 8.309 ( 0.203 -1.983 0.000) 1.993 8.482 ( 3.099 -2.198 0.000) 3.800 9.505 ( 7.193 8.101 -0.000) 10.834 9.826 ( 3.739 0.380 -0.000) 3.758 10.133 ( 7.688 7.044 -0.000) 10.427 10.895 ( 3.041 -2.427 0.000) 3.891 11.885 ( 18.729 6.409 -0.000) 19.795 12.232 ( -4.188 -7.375 0.000) 8.481 12.581 ( 16.294 13.722 -0.000) 21.302 12.838 ( -4.988 7.672 -0.000) 9.150 13.882 ( -32.328 -13.657 0.000) 35.094 13.919 ( -8.517 -10.200 0.000) 13.288 17.729 ( 5.577 5.425 -0.000) 7.780 18.486 ( -7.046 -10.540 0.000) 12.678 ======================= Grid point 66 (39/147) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 2.170 -0.535 -0.000) 2.235 2.590 ( 0.851 -0.357 0.000) 0.923 4.187 ( -8.361 3.552 -0.000) 9.084 4.293 ( -11.962 -1.243 0.000) 12.026 5.124 ( 6.845 -2.691 0.000) 7.355 5.225 ( -0.020 -6.141 0.000) 6.141 5.444 ( 15.089 13.523 -0.000) 20.262 5.763 ( -1.126 3.030 -0.000) 3.233 5.993 ( -0.881 -0.281 0.000) 0.925 6.141 ( -10.148 -12.913 0.000) 16.423 8.328 ( 2.278 1.007 -0.000) 2.491 8.417 ( -1.161 -4.199 0.000) 4.356 9.774 ( 5.641 5.186 -0.000) 7.663 9.882 ( 0.836 -1.209 0.000) 1.470 10.427 ( 8.825 6.490 -0.000) 10.954 10.717 ( -5.963 -8.650 0.000) 10.506 12.287 ( 12.959 -1.237 -0.000) 13.018 12.298 ( 17.322 -2.642 -0.000) 17.522 12.829 ( -10.859 9.425 -0.000) 14.379 13.035 ( -10.001 2.821 0.000) 10.392 13.171 ( -5.361 5.375 -0.000) 7.592 13.546 ( -8.994 -11.274 0.000) 14.422 17.929 ( 4.937 5.815 -0.000) 7.629 18.170 ( -7.160 -7.509 0.000) 10.376 ======================= Grid point 73 (40/147) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 0.000 -2.525 -3.883) 4.631 3.051 ( -0.000 2.327 1.065) 2.560 4.017 ( 0.000 -0.942 0.821) 1.249 4.250 ( -0.000 9.180 35.751) 36.911 4.643 ( 0.000 -0.986 -0.583) 1.146 5.131 ( 0.000 -8.486 -40.640) 41.517 6.256 ( -0.000 4.078 1.625) 4.389 6.605 ( 0.000 -0.354 0.251) 0.434 6.654 ( 0.000 -1.935 -0.864) 2.119 6.795 ( -0.000 0.334 -0.259) 0.423 7.876 ( -0.000 -0.059 5.237) 5.237 7.951 ( 0.000 -6.250 7.018) 9.398 9.219 ( 0.000 -1.178 0.066) 1.180 9.386 ( 0.000 -1.140 0.064) 1.142 9.910 ( -0.000 0.826 -6.248) 6.302 10.394 ( -0.000 0.935 -0.246) 0.967 10.489 ( -0.000 1.091 1.369) 1.751 11.628 ( -0.000 6.168 -3.712) 7.199 12.794 ( -0.000 -0.236 7.669) 7.672 13.530 ( 0.000 -2.346 -3.589) 4.288 14.558 ( 0.000 -0.845 0.152) 0.859 16.406 ( -0.000 0.445 -0.044) 0.447 16.817 ( -0.000 1.428 0.595) 1.547 18.140 ( 0.000 -3.800 -0.610) 3.849 ======================= Grid point 74 (41/147) ======================= q-point: (-0.55 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 7.026 -11.704 3.385) 14.065 3.079 ( 5.834 -4.068 -7.571) 10.388 3.975 ( 0.464 -3.535 18.792) 19.127 4.398 ( -1.347 5.571 8.473) 10.229 4.604 ( 1.141 -6.311 -4.595) 7.890 5.054 ( 8.688 -4.575 -22.317) 24.381 6.026 ( -12.228 -11.222 -3.458) 16.953 6.325 ( -22.303 -3.607 0.287) 22.595 6.422 ( -14.874 -3.288 -0.490) 15.241 6.685 ( -7.911 -4.705 1.899) 9.399 7.929 ( 16.012 -10.593 8.077) 20.828 8.009 ( 15.895 -8.643 13.323) 22.469 9.256 ( 6.372 -2.651 1.300) 7.023 9.428 ( 6.337 -0.766 2.166) 6.741 9.854 ( -8.095 5.473 -9.973) 13.962 10.480 ( 6.153 1.892 -1.296) 6.566 10.719 ( 16.260 0.305 -0.271) 16.266 11.858 ( 6.206 10.596 -12.403) 17.454 12.713 ( -6.262 -0.994 9.281) 11.240 13.528 ( 0.107 0.884 -0.965) 1.313 14.393 ( -14.530 1.025 1.556) 14.649 15.947 ( -34.276 0.653 -0.352) 34.284 17.153 ( 20.623 -1.544 -2.286) 20.807 18.159 ( 6.364 -1.067 6.068) 8.858 ======================= Grid point 75 (42/147) ======================= q-point: (-0.55 -0.05 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 12.917 -17.584 11.838) 24.823 3.142 ( 13.718 -9.241 -20.747) 26.533 3.925 ( -2.311 0.495 34.754) 34.835 4.249 ( -3.021 -12.104 -16.315) 20.538 4.626 ( 6.586 0.577 -8.635) 10.875 5.262 ( 12.998 0.433 -1.524) 13.094 5.530 ( -15.610 -9.283 -4.708) 18.762 5.851 ( -18.504 0.115 0.165) 18.505 6.026 ( -13.109 -6.186 -3.532) 14.919 6.359 ( -9.738 -9.290 5.973) 14.725 8.041 ( 16.198 -11.503 15.632) 25.280 8.115 ( 19.111 -15.560 10.995) 26.986 9.318 ( 8.444 -6.183 -0.185) 10.467 9.552 ( 8.538 -2.898 5.535) 10.580 9.871 ( -6.766 10.409 -15.195) 19.622 10.635 ( 7.455 -0.796 -2.382) 7.867 11.003 ( 15.389 -4.020 -0.505) 15.914 12.187 ( 8.083 5.118 -16.120) 18.745 12.608 ( -9.081 9.210 13.456) 18.664 13.454 ( -6.285 -4.578 -4.264) 8.868 14.233 ( -10.659 12.057 2.342) 16.262 15.285 ( -35.710 2.888 1.308) 35.851 17.420 ( 13.636 -5.086 -4.856) 15.343 18.299 ( 7.490 -0.017 11.640) 13.842 ======================= Grid point 76 (43/147) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 17.468 -17.468 15.016) 28.909 3.203 ( 14.451 -14.451 -27.776) 34.484 3.908 ( -2.881 2.881 40.347) 40.553 4.066 ( 6.534 -6.534 -16.489) 18.902 4.743 ( 2.861 -2.861 -11.146) 11.857 5.222 ( -2.872 2.872 -5.933) 7.191 5.418 ( 2.714 -2.714 -2.654) 4.666 5.701 ( -8.472 8.472 3.842) 12.582 5.832 ( 0.648 -0.648 -6.602) 6.665 6.105 ( 0.696 -0.696 9.789) 9.838 8.085 ( 13.473 -13.473 20.152) 27.734 8.150 ( 18.333 -18.333 7.819) 27.081 9.339 ( 8.470 -8.470 -1.016) 12.021 9.609 ( 6.629 -6.629 6.765) 11.561 9.923 ( -9.591 9.591 -17.046) 21.784 10.702 ( 4.891 -4.891 -2.321) 7.296 11.117 ( 9.655 -9.655 -1.170) 13.705 12.279 ( 2.989 -2.989 -5.403) 6.861 12.702 ( -14.165 14.165 3.783) 20.387 13.268 ( 2.319 -2.319 -4.659) 5.698 14.348 ( -13.139 13.139 -2.290) 18.721 14.871 ( -19.125 19.125 5.804) 27.662 17.498 ( 8.443 -8.443 -5.646) 13.207 18.381 ( 3.412 -3.412 13.658) 14.485 ======================= Grid point 81 (44/147) ======================= q-point: ( 0.45 -0.05 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -14.234 17.558 -3.558) 22.881 2.750 ( -17.292 6.489 10.046) 21.025 3.783 ( -7.257 -4.719 21.606) 23.276 4.249 ( -1.362 13.985 4.909) 14.885 4.769 ( -0.765 3.971 -17.309) 17.775 5.350 ( -18.723 -2.335 4.669) 19.437 5.424 ( 0.085 -5.540 -9.200) 10.740 5.843 ( -0.726 -16.586 0.131) 16.603 5.997 ( -2.651 -17.725 -0.541) 17.930 6.530 ( -2.201 -8.778 -11.305) 14.481 8.179 ( -14.149 21.627 -0.734) 25.855 8.401 ( -3.539 11.000 -8.597) 14.403 9.320 ( -5.297 6.083 0.116) 8.067 9.572 ( 5.050 0.798 2.858) 5.857 9.759 ( 0.612 -0.605 -6.046) 6.107 10.548 ( -2.717 9.143 5.366) 10.943 11.063 ( -5.708 18.336 -5.619) 20.010 11.797 ( 3.605 6.903 17.717) 19.353 12.774 ( 6.877 -1.938 0.957) 7.209 13.378 ( -3.126 -14.976 1.063) 15.336 14.299 ( 9.714 -9.744 -3.628) 14.229 15.318 ( 4.990 -33.663 -1.669) 34.072 17.330 ( -6.082 13.531 3.353) 15.209 18.549 ( 5.687 5.771 -10.988) 13.652 ======================= Grid point 82 (45/147) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -20.346 20.346 -13.907) 31.958 2.607 ( -13.309 13.309 25.667) 31.829 3.655 ( -2.534 2.534 17.078) 17.449 4.435 ( -5.632 5.632 3.538) 8.715 4.804 ( 0.495 -0.495 -26.021) 26.030 5.022 ( -7.699 7.699 12.887) 16.871 5.370 ( 2.382 -2.382 1.661) 3.755 5.731 ( 0.318 -0.318 2.144) 2.190 5.768 ( 6.996 -6.996 -2.610) 10.232 6.407 ( 4.563 -4.563 -18.980) 20.047 8.253 ( -18.710 18.710 -1.232) 26.488 8.470 ( -8.072 8.072 -12.309) 16.788 9.326 ( -6.674 6.674 0.493) 9.452 9.640 ( 7.708 -7.708 6.646) 12.767 9.764 ( -3.939 3.939 -7.148) 9.062 10.616 ( -6.988 6.988 5.172) 11.154 11.184 ( -12.674 12.674 -7.236) 19.329 11.920 ( -2.053 2.053 20.764) 20.966 12.926 ( 17.169 -17.169 -10.837) 26.589 13.066 ( -5.114 5.114 13.926) 15.692 14.343 ( 10.201 -10.201 -1.537) 14.508 14.991 ( 19.972 -19.972 -5.199) 28.719 17.400 ( -8.772 8.772 3.528) 12.897 18.670 ( 0.522 -0.522 -12.621) 12.643 ======================= Grid point 85 (46/147) ======================= q-point: (-0.14 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 -19.050 -10.000) 21.515 1.002 ( 0.000 -25.450 -22.330) 33.858 1.584 ( 0.000 -45.240 -30.412) 54.512 4.014 ( 0.000 -1.094 -5.223) 5.337 4.196 ( 0.000 -4.674 3.014) 5.562 4.227 ( 0.000 -3.415 -1.301) 3.655 5.273 ( -0.000 33.513 -33.359) 47.286 6.276 ( 0.000 -2.890 3.250) 4.349 6.388 ( 0.000 -7.813 1.800) 8.017 6.412 ( 0.000 -2.559 -2.834) 3.819 7.517 ( -0.000 2.696 25.916) 26.056 7.919 ( 0.000 -44.716 50.567) 67.502 9.399 ( -0.000 0.588 6.055) 6.084 9.436 ( 0.000 -3.040 6.992) 7.624 10.180 ( 0.000 -0.748 -5.021) 5.077 10.204 ( 0.000 -2.184 -4.935) 5.396 10.881 ( -0.000 20.272 -6.798) 21.382 11.961 ( -0.000 8.460 -8.943) 12.311 12.752 ( -0.000 68.876 -72.955) 100.331 14.456 ( -0.000 5.049 0.263) 5.055 14.767 ( -0.000 0.960 3.143) 3.286 16.352 ( 0.000 -3.609 3.326) 4.908 16.384 ( 0.000 0.145 -1.852) 1.858 18.088 ( 0.000 -63.820 58.389) 86.500 ======================= Grid point 88 (47/147) ======================= q-point: (-0.14 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 19.042 8.355 -13.609) 24.852 2.208 ( 21.559 13.089 -6.095) 25.947 3.451 ( 9.247 8.405 4.656) 13.335 4.054 ( -0.005 16.570 -10.997) 19.887 4.545 ( 29.861 0.286 -14.526) 33.208 5.005 ( 0.970 16.685 5.516) 17.599 5.505 ( 15.235 -5.864 4.180) 16.852 5.846 ( -2.193 -14.562 -0.034) 14.727 6.008 ( -0.503 -13.444 1.185) 13.505 7.043 ( -6.585 -4.157 25.845) 26.992 7.830 ( 15.757 19.751 -4.947) 25.746 8.581 ( -5.093 1.372 7.016) 8.778 9.289 ( -0.670 -0.547 2.372) 2.525 9.668 ( -5.260 0.093 0.425) 5.278 9.893 ( 3.264 0.292 8.498) 9.108 10.318 ( 5.834 8.401 -7.682) 12.791 11.086 ( 9.880 17.414 9.712) 22.253 11.487 ( -2.671 0.560 -14.256) 14.515 12.503 ( 5.569 10.405 -21.278) 24.331 13.538 ( -9.833 -24.501 5.803) 27.030 14.529 ( -7.577 -6.364 1.468) 10.004 15.520 ( -10.702 -24.181 2.756) 26.587 17.135 ( 8.317 12.852 -1.843) 15.419 18.920 ( -6.227 2.844 11.533) 13.412 ======================= Grid point 89 (48/147) ======================= q-point: (-0.14 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 9.926 9.605 -14.015) 19.677 2.698 ( 10.959 4.627 -19.136) 22.532 3.803 ( 10.885 12.085 18.151) 24.372 4.368 ( 2.536 11.826 -5.699) 13.370 4.999 ( 9.175 -10.132 -4.668) 14.444 5.175 ( 0.419 5.181 -0.646) 5.238 5.337 ( 0.087 -10.455 5.556) 11.840 5.747 ( -0.783 -10.235 1.565) 10.383 5.830 ( 6.869 -0.427 4.722) 8.347 6.748 ( -9.441 -8.811 22.806) 26.209 8.442 ( 7.405 14.137 -9.643) 18.646 8.507 ( -2.290 2.597 -7.366) 8.139 9.315 ( 3.570 2.531 -3.576) 5.651 9.735 ( 2.322 7.002 6.803) 10.035 9.870 ( -0.119 -2.050 2.820) 3.489 10.673 ( 6.509 12.041 -1.598) 13.781 11.534 ( 2.025 17.461 -6.316) 18.678 11.753 ( 15.189 11.858 9.684) 21.566 12.660 ( -12.129 -2.889 -4.759) 13.346 12.980 ( 6.728 -13.416 -8.037) 17.025 14.220 ( -9.552 -8.131 3.687) 13.075 14.749 ( -14.294 -30.166 2.241) 33.456 17.492 ( 6.619 8.981 -1.467) 11.253 18.754 ( -9.816 -3.070 5.188) 11.519 ======================= Grid point 90 (49/147) ======================= q-point: (-0.14 -0.06 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 1.609 7.677 -15.647) 17.504 2.859 ( 4.414 -1.143 -24.164) 24.591 4.268 ( 9.277 10.016 18.795) 23.230 4.457 ( -4.771 -3.572 1.037) 6.050 4.656 ( 0.374 -14.984 5.710) 16.039 5.198 ( -4.491 -2.230 16.637) 17.376 5.332 ( 0.962 5.424 -11.012) 12.313 5.664 ( 6.765 -4.368 0.567) 8.072 5.924 ( 1.170 1.547 5.250) 5.597 6.370 ( -9.828 -10.691 17.089) 22.426 8.471 ( -1.935 2.956 -14.119) 14.554 8.729 ( -0.469 4.161 -16.566) 17.087 9.519 ( 7.160 6.169 -0.424) 9.460 9.821 ( -0.167 2.897 0.299) 2.917 10.049 ( 7.566 9.142 6.677) 13.617 10.880 ( -2.292 2.071 1.326) 3.362 11.942 ( 2.898 18.362 -4.602) 19.150 12.191 ( -1.371 3.845 5.116) 6.545 12.346 ( 10.559 1.797 9.885) 14.575 13.095 ( 6.269 1.052 -14.158) 15.520 13.856 ( -11.392 -22.452 3.007) 25.356 13.882 ( -11.371 -18.286 2.569) 21.686 17.739 ( 5.154 5.469 -0.899) 7.568 18.464 ( -9.596 -6.611 2.015) 11.826 ======================= Grid point 91 (50/147) ======================= q-point: (-0.14 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -2.901 5.260 -18.128) 19.098 2.883 ( 2.038 -1.876 -23.611) 23.773 4.182 ( 2.423 -7.946 0.457) 8.320 4.298 ( -0.365 -12.773 -0.286) 12.781 4.760 ( 3.682 11.737 27.826) 30.424 5.031 ( -6.666 -3.520 19.666) 21.061 5.536 ( 4.668 9.291 -4.718) 11.418 5.742 ( 2.047 -1.155 1.878) 3.009 5.926 ( -2.378 0.177 5.377) 5.881 6.010 ( -5.105 -8.202 6.947) 11.899 8.526 ( -1.384 5.189 -17.470) 18.277 8.690 ( -2.628 -1.933 -19.748) 20.016 9.752 ( 4.339 4.960 3.042) 7.258 9.861 ( -0.719 0.272 2.159) 2.292 10.370 ( 4.686 10.409 4.150) 12.146 10.705 ( -6.252 -6.912 1.071) 9.381 12.240 ( -4.416 15.659 2.725) 16.497 12.329 ( -2.803 13.020 -1.643) 13.419 12.684 ( 16.050 -1.899 9.354) 18.674 13.068 ( -1.360 -26.691 -0.138) 26.726 13.258 ( 1.801 2.528 -7.128) 7.775 13.542 ( -7.208 -7.763 0.581) 10.610 17.927 ( 4.626 4.987 0.154) 6.805 18.172 ( -5.999 -7.228 -0.129) 9.394 ======================= Grid point 97 (51/147) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -0.000 18.412 -6.465) 19.514 2.514 ( -0.000 19.950 6.359) 20.939 3.273 ( -0.000 8.794 21.610) 23.331 3.925 ( -0.000 3.919 -0.490) 3.949 4.594 ( -0.000 5.490 -2.212) 5.919 5.242 ( -0.000 33.705 10.762) 35.381 5.935 ( -0.000 12.981 -16.204) 20.763 6.531 ( -0.000 3.878 -0.564) 3.919 6.687 ( -0.000 4.926 0.460) 4.948 6.845 ( 0.000 -2.016 -16.515) 16.638 7.463 ( -0.000 7.091 5.149) 8.763 8.270 ( 0.000 -13.520 -3.427) 13.948 9.318 ( 0.000 -2.164 -2.650) 3.421 9.498 ( 0.000 -2.133 -4.467) 4.950 9.956 ( -0.000 4.621 -0.963) 4.720 10.293 ( -0.000 2.939 1.909) 3.504 10.594 ( 0.000 -6.860 -2.952) 7.468 11.406 ( -0.000 2.947 4.930) 5.743 12.384 ( -0.000 6.680 19.291) 20.415 13.961 ( 0.000 -10.035 -7.497) 12.526 14.651 ( 0.000 -2.664 -1.515) 3.065 16.380 ( -0.000 0.277 0.886) 0.928 16.629 ( -0.000 4.727 1.696) 5.022 18.575 ( 0.000 -10.124 -9.138) 13.639 ======================= Grid point 98 (52/147) ======================= q-point: ( 0.27 -0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -2.312 5.761 -2.865) 6.837 2.850 ( 1.815 14.433 10.363) 17.861 3.500 ( 9.668 2.020 13.508) 16.734 4.066 ( 4.857 8.573 -1.903) 10.036 4.764 ( 8.917 0.131 -2.142) 9.172 5.762 ( -7.350 23.337 6.492) 25.313 6.018 ( -4.597 0.109 -26.738) 27.131 6.339 ( -26.935 2.377 -0.391) 27.042 6.410 ( -16.757 1.891 0.244) 16.865 6.849 ( -2.664 -5.045 -7.775) 9.644 7.838 ( 20.131 3.768 11.800) 23.637 8.118 ( 8.845 -9.989 4.269) 14.008 9.285 ( 1.621 -0.451 0.009) 1.682 9.494 ( 4.211 -2.961 -1.622) 5.397 9.998 ( -4.419 0.906 -9.588) 10.596 10.310 ( 4.782 2.802 5.686) 7.940 10.736 ( 19.471 -2.195 0.630) 19.604 11.608 ( 6.432 10.810 -5.613) 13.775 12.516 ( 1.942 2.333 14.309) 14.628 13.686 ( -9.556 -6.070 -4.651) 12.239 14.461 ( -12.438 -4.025 -1.195) 13.127 15.928 ( -32.710 -0.290 0.358) 32.713 17.058 ( 20.257 4.820 1.483) 20.876 18.426 ( 5.500 -11.530 -4.413) 13.516 ======================= Grid point 99 (53/147) ======================= q-point: ( 0.27 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 1.879 -3.530 2.826) 4.897 3.046 ( -2.406 4.867 26.236) 26.792 3.745 ( 16.165 0.032 -11.271) 19.707 4.428 ( 11.159 9.985 -0.820) 14.996 4.866 ( 6.742 -5.957 -2.381) 9.306 5.690 ( -21.643 0.482 2.132) 21.753 5.709 ( -24.120 -1.724 -10.358) 26.307 5.962 ( -8.858 -4.427 -14.733) 17.752 6.181 ( -12.952 5.960 0.096) 14.257 6.600 ( -9.342 -7.613 -1.756) 12.179 8.088 ( 12.181 -7.667 10.239) 17.663 8.273 ( 16.506 -4.733 12.498) 21.238 9.402 ( 7.410 2.706 1.552) 8.040 9.556 ( 7.593 -2.169 0.833) 7.941 9.963 ( -0.963 3.312 -12.326) 12.799 10.542 ( 10.606 2.180 3.313) 11.323 11.118 ( 21.583 -1.039 0.419) 21.612 12.013 ( 10.431 11.947 -9.396) 18.434 12.447 ( -5.049 -5.610 8.073) 11.051 13.494 ( -7.192 4.911 1.707) 8.874 14.078 ( -15.773 -6.033 -1.469) 16.952 15.221 ( -39.004 -0.275 0.009) 39.005 17.487 ( 14.569 4.327 0.292) 15.201 18.320 ( 4.267 -9.442 -0.390) 10.369 ======================= Grid point 100 (54/147) ======================= q-point: (-0.73 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 7.432 -8.656 6.827) 13.295 3.003 ( -3.881 -0.467 31.998) 32.236 4.096 ( 20.256 -2.109 -21.307) 29.475 4.699 ( 0.330 1.060 -5.875) 5.979 4.834 ( -0.179 -1.838 -6.940) 7.182 5.194 ( -22.841 -1.755 -0.091) 22.908 5.351 ( -8.095 2.675 4.484) 9.632 5.755 ( -0.694 -7.343 -14.403) 16.182 6.047 ( -7.721 1.092 -2.844) 8.300 6.246 ( -9.751 -8.522 1.539) 13.041 8.153 ( 10.383 -8.084 11.169) 17.260 8.410 ( 11.974 -8.531 15.081) 21.061 9.602 ( 8.726 0.074 0.086) 8.727 9.680 ( 8.211 -1.991 1.957) 8.673 10.066 ( 3.399 3.281 -15.101) 15.823 10.713 ( 3.926 -0.089 4.303) 5.825 11.460 ( 18.375 -4.777 -2.857) 19.199 12.097 ( -5.819 -3.502 8.161) 10.618 12.580 ( 14.549 9.221 -10.414) 20.128 13.537 ( -2.187 2.141 0.917) 3.195 13.691 ( -15.667 3.330 1.922) 16.132 14.482 ( -38.603 2.982 0.387) 38.720 17.768 ( 8.645 1.508 -2.869) 9.232 18.233 ( 0.790 -4.419 4.446) 6.318 ======================= Grid point 101 (55/147) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 9.999 -9.999 8.269) 16.381 2.951 ( -1.023 1.023 32.795) 32.826 4.322 ( 12.410 -12.410 -24.565) 30.190 4.660 ( 7.547 -7.547 -10.496) 14.969 4.800 ( -13.437 13.437 -1.693) 19.078 4.866 ( -10.673 10.673 -2.747) 15.341 5.442 ( 2.188 -2.188 -3.011) 4.317 5.643 ( 2.982 -2.982 0.016) 4.217 5.995 ( -1.342 1.342 0.804) 2.062 6.006 ( -0.170 0.170 -4.143) 4.150 8.174 ( 9.096 -9.096 11.512) 17.262 8.440 ( 9.456 -9.456 15.566) 20.522 9.692 ( 5.725 -5.725 -0.955) 8.153 9.748 ( 4.955 -4.955 2.566) 7.462 10.147 ( 1.254 -1.254 -17.964) 18.052 10.727 ( -1.036 1.036 7.303) 7.448 11.596 ( 11.146 -11.146 -5.873) 16.822 12.010 ( 2.372 -2.372 10.721) 11.233 12.923 ( 4.186 -4.186 -15.191) 16.304 13.333 ( 1.281 -1.281 4.712) 5.048 13.800 ( -16.970 16.970 -1.556) 24.050 13.997 ( -19.434 19.434 4.686) 27.880 17.868 ( 3.766 -3.766 -6.247) 8.209 18.195 ( -0.175 0.175 8.395) 8.399 ======================= Grid point 107 (56/147) ======================= q-point: ( 0.27 -0.07 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -15.698 15.698 18.159) 28.681 1.785 ( -21.417 21.417 -0.175) 30.288 3.203 ( -18.984 18.984 2.581) 26.971 4.038 ( -9.228 9.228 22.520) 26.028 4.120 ( -3.765 3.765 5.051) 7.340 4.900 ( -12.604 12.604 -7.113) 19.191 5.247 ( -7.571 7.571 3.532) 11.275 5.954 ( 8.771 -8.771 -0.315) 12.408 6.062 ( 5.839 -5.839 -0.895) 8.305 7.101 ( -2.660 2.660 -21.153) 21.485 7.544 ( -11.638 11.638 -2.917) 16.714 8.616 ( -1.600 1.600 -19.553) 19.683 9.299 ( 0.483 -0.483 -7.904) 7.933 9.786 ( -6.511 6.511 -10.787) 14.183 9.843 ( 10.742 -10.742 9.402) 17.865 10.224 ( -3.600 3.600 8.845) 10.205 10.852 ( -12.719 12.719 -7.108) 19.341 11.592 ( 6.486 -6.486 15.136) 17.699 12.377 ( -6.988 6.988 28.893) 30.536 13.783 ( 15.560 -15.560 -6.880) 23.056 14.657 ( 5.472 -5.472 0.291) 7.744 15.761 ( 14.380 -14.380 -3.758) 20.681 16.951 ( -10.952 10.952 1.930) 15.608 18.962 ( -2.437 2.437 -18.532) 18.849 ======================= Grid point 109 (57/147) ======================= q-point: (-0.33 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 -24.916 7.991) 26.166 2.329 ( 0.000 -20.867 -13.335) 24.764 3.561 ( 0.000 -21.866 -29.053) 36.362 3.996 ( -0.000 3.812 -2.933) 4.809 4.388 ( 0.000 -8.223 4.397) 9.325 4.915 ( 0.000 -26.604 -8.468) 27.920 5.410 ( 0.000 -3.491 8.564) 9.248 6.404 ( 0.000 -6.031 2.123) 6.394 6.471 ( 0.000 -4.016 17.154) 17.618 6.618 ( 0.000 -4.644 -1.784) 4.975 7.178 ( 0.000 -16.384 7.410) 17.982 7.950 ( 0.000 -11.420 28.152) 30.380 9.246 ( -0.000 0.019 5.589) 5.589 9.417 ( 0.000 -1.964 5.977) 6.291 10.082 ( -0.000 12.752 -10.666) 16.625 10.326 ( 0.000 -0.948 -4.408) 4.508 10.592 ( -0.000 0.711 -1.791) 1.927 11.840 ( -0.000 10.509 -17.292) 20.235 12.749 ( -0.000 3.779 -16.263) 16.696 13.973 ( -0.000 12.851 8.113) 15.198 14.633 ( -0.000 1.438 3.719) 3.987 16.415 ( -0.000 0.586 -2.044) 2.127 16.561 ( 0.000 -7.113 -1.584) 7.287 18.307 ( 0.000 -6.059 20.278) 21.164 ======================= Grid point 110 (58/147) ======================= q-point: (-0.33 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 15.346 -17.595 1.753) 23.413 1.906 ( 2.181 -21.238 -22.538) 31.045 3.176 ( 14.831 -27.775 -22.430) 38.659 4.118 ( 5.287 3.811 -5.821) 8.738 4.316 ( 5.826 -11.472 0.907) 12.898 4.518 ( 4.146 -14.733 0.569) 15.316 5.378 ( -0.835 2.457 -9.410) 9.761 6.143 ( -11.642 -0.572 1.815) 11.796 6.217 ( -12.332 -2.257 3.001) 12.891 6.571 ( -0.288 -0.400 23.764) 23.769 7.104 ( 17.172 -15.921 8.638) 24.960 7.798 ( 13.936 -17.875 31.887) 39.121 9.203 ( -2.279 -0.037 4.975) 5.472 9.429 ( 6.252 -5.008 9.246) 12.233 10.268 ( -5.859 11.069 -8.857) 15.340 10.339 ( 2.240 -1.385 -6.851) 7.340 10.694 ( 1.486 4.844 -5.807) 7.707 12.009 ( -1.746 6.973 -13.198) 15.028 12.962 ( -0.149 15.547 -24.369) 28.907 13.957 ( -21.723 8.824 7.487) 24.613 14.733 ( 2.272 7.312 -0.710) 7.690 15.992 ( -21.052 1.509 4.111) 21.503 16.767 ( 14.939 -7.507 -3.195) 17.021 18.216 ( 16.266 -18.939 26.460) 36.378 ======================= Grid point 114 (59/147) ======================= q-point: (-0.33 -0.07 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 4.472 13.765 -4.792) 15.246 3.047 ( 13.053 8.344 1.728) 15.588 3.894 ( 3.916 -6.828 -26.331) 27.482 4.307 ( 4.365 12.596 -1.075) 13.374 4.764 ( -1.436 0.304 16.268) 16.335 5.349 ( -4.128 2.021 18.001) 18.578 5.651 ( 8.939 -18.453 -2.847) 20.701 5.863 ( 0.861 -20.421 0.355) 20.442 6.082 ( 6.126 -15.569 -1.875) 16.835 6.567 ( 0.984 -10.889 4.943) 11.999 8.368 ( 3.711 16.752 -1.665) 17.239 8.444 ( 2.587 15.918 -2.037) 16.255 9.411 ( 3.659 7.526 -4.053) 9.298 9.537 ( 1.154 2.594 2.138) 3.554 9.724 ( -2.808 0.622 7.206) 7.759 10.581 ( 0.870 10.009 -3.399) 10.606 11.138 ( 1.858 22.229 2.917) 22.496 11.768 ( 1.234 9.347 -7.793) 12.231 12.655 ( -5.327 -9.000 0.456) 10.468 13.459 ( 4.612 -6.268 -3.188) 8.409 14.139 ( -6.808 -14.236 3.846) 16.242 15.246 ( -2.519 -37.697 0.377) 37.783 17.431 ( 4.399 13.976 -2.389) 14.846 18.419 ( -6.913 4.940 5.939) 10.366 ======================= Grid point 115 (60/147) ======================= q-point: (-0.33 -0.07 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( -4.332 13.844 -18.532) 23.534 3.476 ( 8.170 13.492 12.299) 20.001 3.802 ( -0.506 -5.466 -25.149) 25.741 4.506 ( -0.603 1.016 13.033) 13.087 4.624 ( -2.695 -8.400 16.771) 18.950 5.150 ( 1.731 -22.131 0.461) 22.203 5.454 ( -0.530 -4.805 -4.645) 6.704 5.586 ( -3.235 0.802 8.887) 9.491 5.960 ( 2.987 -9.736 0.104) 10.184 6.322 ( -1.889 -12.522 1.949) 12.813 8.589 ( -3.428 11.695 -11.818) 16.976 8.796 ( -2.054 13.957 -6.459) 15.516 9.514 ( 2.975 -0.213 3.265) 4.422 9.713 ( 0.261 8.067 0.501) 8.087 9.805 ( 0.271 10.760 4.658) 11.728 10.760 ( -0.125 6.243 -0.664) 6.279 11.558 ( -3.525 20.698 -1.207) 21.031 12.066 ( 7.160 10.860 3.284) 13.416 12.353 ( -1.837 -8.533 1.348) 8.832 13.507 ( 6.119 -2.362 -6.281) 9.081 13.754 ( -6.279 -11.508 3.974) 13.698 14.455 ( -0.429 -39.851 0.167) 39.854 17.707 ( 1.741 8.335 -0.021) 8.515 18.356 ( -3.265 -0.386 0.023) 3.288 ======================= Grid point 116 (61/147) ======================= q-point: ( 0.67 -0.07 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -9.784 13.162 -24.582) 29.550 3.691 ( 1.900 -5.236 -34.135) 34.587 3.837 ( -1.080 13.999 27.095) 30.517 4.350 ( -5.436 -4.666 28.137) 29.035 4.492 ( 9.732 -10.103 2.543) 14.256 4.730 ( 1.005 -19.384 2.350) 19.552 5.470 ( -0.748 4.190 -2.297) 4.837 5.659 ( -0.302 4.888 0.986) 4.995 5.856 ( 0.903 -1.633 4.519) 4.889 6.051 ( -2.513 -9.974 -0.827) 10.319 8.701 ( -6.662 9.805 -16.907) 20.649 8.912 ( -6.945 8.778 -10.918) 15.636 9.572 ( 1.951 0.377 11.010) 11.188 9.824 ( 0.763 2.568 -0.306) 2.697 9.989 ( -7.672 13.144 5.143) 16.064 10.800 ( 1.783 -2.289 -2.451) 3.798 11.766 ( -9.846 15.101 -2.507) 18.201 12.176 ( -0.252 -0.396 -3.396) 3.429 12.542 ( 5.499 12.401 15.932) 20.925 13.449 ( -5.715 -6.541 1.824) 8.875 13.578 ( 10.212 -8.083 -7.519) 15.038 13.819 ( 8.647 -29.581 -0.753) 30.829 17.823 ( -2.366 4.896 3.008) 6.215 18.308 ( 2.974 -4.171 -4.789) 7.013 ======================= Grid point 121 (62/147) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -0.000 30.527 0.000) 30.527 1.381 ( -0.000 32.944 0.000) 32.944 2.134 ( -0.000 45.039 0.000) 45.039 3.867 ( 0.000 -3.587 -0.000) 3.587 4.068 ( -0.000 11.109 0.000) 11.109 4.348 ( -0.000 7.333 0.000) 7.333 5.142 ( -0.000 26.888 0.000) 26.888 6.387 ( -0.000 3.557 0.000) 3.557 6.450 ( -0.000 5.692 0.000) 5.692 6.619 ( -0.000 13.281 0.000) 13.281 7.716 ( 0.000 -6.747 -0.000) 6.747 9.066 ( 0.000 -13.706 -0.000) 13.706 9.445 ( 0.000 -1.848 -0.000) 1.848 9.698 ( 0.000 -5.086 -0.000) 5.086 9.786 ( 0.000 -4.431 -0.000) 4.431 10.151 ( -0.000 2.243 0.000) 2.243 10.575 ( -0.000 13.991 0.000) 13.991 11.579 ( -0.000 16.756 0.000) 16.756 11.587 ( 0.000 -15.840 -0.000) 15.840 14.374 ( 0.000 -6.180 -0.000) 6.180 14.772 ( 0.000 -2.060 -0.000) 2.060 16.362 ( 0.000 -0.016 -0.000) 0.016 16.450 ( -0.000 3.810 0.000) 3.810 19.116 ( 0.000 -8.376 -0.000) 8.376 ======================= Grid point 122 (63/147) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( -9.115 27.904 -0.000) 29.355 1.895 ( 7.676 23.266 -0.000) 24.499 3.131 ( 28.800 17.788 -0.000) 33.850 3.779 ( -5.036 4.648 -0.000) 6.853 4.426 ( -2.392 29.051 -0.000) 29.150 4.691 ( 17.260 4.506 -0.000) 17.838 5.635 ( -2.398 24.641 -0.000) 24.758 6.222 ( -22.394 2.989 0.000) 22.593 6.302 ( -14.287 3.537 0.000) 14.718 7.249 ( 23.731 15.185 -0.000) 28.173 7.523 ( -2.974 -10.233 0.000) 10.656 8.686 ( -1.347 -17.657 0.000) 17.708 9.379 ( -2.525 -5.658 0.000) 6.196 9.640 ( 2.045 -2.523 0.000) 3.247 9.946 ( 11.195 8.027 -0.000) 13.775 10.132 ( -5.812 1.693 0.000) 6.054 10.914 ( 13.182 2.695 -0.000) 13.454 11.336 ( 0.637 -2.553 0.000) 2.631 11.969 ( 9.418 12.265 -0.000) 15.464 14.044 ( -18.522 -7.719 0.000) 20.066 14.658 ( -5.393 -4.412 0.000) 6.968 16.004 ( -23.132 -3.948 0.000) 23.467 16.827 ( 16.994 6.375 -0.000) 18.150 18.988 ( 5.186 -11.633 0.000) 12.737 ======================= Grid point 123 (64/147) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -0.564 17.028 -0.000) 17.038 2.369 ( 4.154 12.895 -0.000) 13.548 3.821 ( 25.368 2.467 -0.000) 25.488 3.942 ( 5.199 12.368 -0.000) 13.416 4.988 ( -5.314 31.239 -0.000) 31.688 5.038 ( 13.733 -1.882 -0.000) 13.861 5.740 ( -25.237 1.653 0.000) 25.291 5.975 ( -6.056 13.108 -0.000) 14.439 6.032 ( -16.864 1.111 0.000) 16.900 7.214 ( -5.487 -13.293 0.000) 14.381 7.943 ( 20.719 9.988 -0.000) 23.001 8.404 ( 1.976 -12.144 0.000) 12.304 9.268 ( -1.253 0.491 -0.000) 1.346 9.676 ( 5.693 -2.336 0.000) 6.154 10.006 ( -6.352 -0.040 0.000) 6.353 10.368 ( 15.798 6.774 -0.000) 17.189 11.121 ( 16.406 -2.741 -0.000) 16.633 11.673 ( 13.164 15.513 -0.000) 20.345 12.336 ( 9.563 4.418 -0.000) 10.534 13.443 ( -27.763 -5.325 0.000) 28.269 14.410 ( -7.739 -7.794 0.000) 10.983 15.365 ( -31.107 -7.700 0.000) 32.046 17.258 ( 13.860 6.614 -0.000) 15.357 18.827 ( 2.437 -13.130 0.000) 13.355 ======================= Grid point 124 (65/147) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 3.561 5.725 -0.000) 6.742 2.561 ( -0.151 4.357 -0.000) 4.360 4.282 ( 18.068 2.245 -0.000) 18.207 4.382 ( 9.779 13.907 -0.000) 17.001 5.015 ( -10.147 -4.201 0.000) 10.982 5.210 ( -13.263 7.602 -0.000) 15.288 5.372 ( -5.615 -3.197 0.000) 6.461 5.806 ( -10.223 5.952 -0.000) 11.830 6.043 ( -5.510 5.630 -0.000) 7.877 6.809 ( -7.761 -15.472 0.000) 17.310 8.286 ( 2.635 -5.268 0.000) 5.891 8.348 ( 11.074 -0.481 -0.000) 11.084 9.385 ( 5.114 6.939 -0.000) 8.620 9.734 ( 5.881 -2.309 0.000) 6.318 10.024 ( 2.862 5.745 -0.000) 6.418 10.738 ( 12.542 0.904 -0.000) 12.574 11.501 ( 20.793 2.829 -0.000) 20.984 12.258 ( 16.866 13.781 -0.000) 21.781 12.343 ( -4.574 -10.178 0.000) 11.158 13.018 ( -15.386 9.538 -0.000) 18.102 14.079 ( -8.331 -10.262 0.000) 13.218 14.551 ( -36.493 -7.969 0.000) 37.353 17.595 ( 8.814 5.864 -0.000) 10.587 18.580 ( -2.285 -12.290 0.000) 12.500 ======================= Grid point 125 (66/147) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( 3.985 -0.730 -0.000) 4.051 2.582 ( -0.211 -0.637 0.000) 0.671 4.439 ( -16.361 3.766 0.000) 16.789 4.511 ( -5.093 3.757 -0.000) 6.329 4.993 ( 1.528 -7.353 0.000) 7.510 5.116 ( 13.569 7.510 -0.000) 15.509 5.252 ( 1.401 -3.495 0.000) 3.766 5.814 ( -4.929 6.699 -0.000) 8.317 6.020 ( -2.278 0.356 0.000) 2.306 6.334 ( -9.371 -16.109 0.000) 18.636 8.282 ( 2.882 -1.201 0.000) 3.122 8.402 ( 3.152 -5.474 0.000) 6.317 9.653 ( 6.744 6.728 -0.000) 9.526 9.827 ( 4.870 -0.528 -0.000) 4.898 10.258 ( 8.193 6.024 -0.000) 10.170 10.790 ( -0.481 -7.708 0.000) 7.723 11.935 ( 20.284 -1.077 -0.000) 20.313 12.125 ( 3.284 -5.134 0.000) 6.095 12.814 ( 15.949 10.772 -0.000) 19.246 13.028 ( -10.267 12.966 -0.000) 16.539 13.708 ( -8.050 -11.833 0.000) 14.312 13.734 ( -35.866 -2.137 0.000) 35.929 17.835 ( 5.305 5.670 -0.000) 7.764 18.295 ( -5.331 -9.019 0.000) 10.477 ======================= Grid point 126 (67/147) ======================= q-point: ( 0.08 -0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 2.235 -2.371 0.000) 3.259 2.559 ( 2.371 -2.235 0.000) 3.259 4.352 ( -12.561 8.136 0.000) 14.966 4.352 ( -8.136 12.561 0.000) 14.966 5.064 ( 4.190 -10.017 0.000) 10.858 5.064 ( 10.017 -4.190 0.000) 10.858 5.675 ( -9.895 -12.345 0.000) 15.821 5.675 ( 12.345 9.895 -0.000) 15.821 5.998 ( -0.777 -0.397 0.000) 0.873 5.998 ( 0.397 0.777 0.000) 0.873 8.335 ( 1.970 -2.926 0.000) 3.527 8.335 ( 2.926 -1.970 0.000) 3.527 9.834 ( -0.634 -3.541 0.000) 3.597 9.834 ( 3.541 0.634 -0.000) 3.597 10.541 ( -3.217 -7.209 0.000) 7.894 10.541 ( 7.209 3.217 0.000) 7.894 12.152 ( 10.596 -11.092 0.000) 15.340 12.152 ( 11.092 -10.596 0.000) 15.340 13.150 ( -18.244 9.726 -0.000) 20.675 13.150 ( -9.726 18.244 -0.000) 20.675 13.327 ( -5.092 -4.303 0.000) 6.667 13.327 ( 4.303 5.092 0.000) 6.667 18.046 ( -4.994 -4.602 0.000) 6.791 18.046 ( 4.602 4.994 0.000) 6.791 ======================= Grid point 134 (68/147) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 0.000 -11.715 -0.614) 11.731 3.026 ( 0.000 -4.861 -3.004) 5.714 3.957 ( 0.000 -3.917 8.193) 9.082 4.434 ( -0.000 8.310 24.595) 25.961 4.585 ( 0.000 -4.924 1.165) 5.060 4.961 ( 0.000 -8.784 -34.970) 36.057 6.140 ( 0.000 -14.553 -5.440) 15.537 6.570 ( 0.000 -3.319 0.825) 3.420 6.597 ( 0.000 -4.898 2.478) 5.489 6.781 ( 0.000 -1.774 -0.783) 1.939 7.723 ( 0.000 -12.998 4.976) 13.918 7.842 ( 0.000 -7.915 17.219) 18.951 9.192 ( 0.000 -1.600 1.988) 2.552 9.364 ( 0.000 -0.891 1.568) 1.803 9.962 ( -0.000 4.840 -8.812) 10.053 10.408 ( -0.000 0.520 -1.761) 1.836 10.541 ( -0.000 3.790 -0.882) 3.891 11.797 ( -0.000 10.829 -11.931) 16.112 12.773 ( 0.000 -1.529 8.657) 8.791 13.527 ( -0.000 2.241 -0.221) 2.252 14.546 ( 0.000 -0.355 1.567) 1.607 16.418 ( -0.000 0.859 -0.784) 1.163 16.815 ( 0.000 -1.748 -1.834) 2.534 18.089 ( 0.000 -1.796 5.910) 6.177 ======================= Grid point 135 (69/147) ======================= q-point: (-0.51 -0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 7.357 -18.410 3.865) 20.199 2.937 ( 7.126 -10.505 -11.893) 17.395 3.927 ( 1.613 -1.267 20.181) 20.285 4.353 ( -7.246 -11.024 -7.312) 15.084 4.516 ( 4.161 -2.250 -4.492) 6.523 5.005 ( 12.598 -1.062 -2.694) 12.927 5.725 ( -5.555 -18.205 -9.769) 21.394 6.239 ( -19.007 -5.167 1.170) 19.732 6.328 ( -14.725 -6.485 0.868) 16.113 6.550 ( -11.088 -8.900 4.271) 14.846 7.675 ( 20.309 -15.818 6.114) 26.459 7.790 ( 14.038 -13.332 21.335) 28.809 9.197 ( 4.031 -3.165 1.969) 5.490 9.406 ( 6.019 -2.007 4.802) 7.957 10.011 ( -7.481 11.026 -13.424) 18.914 10.500 ( 6.459 0.140 -3.365) 7.285 10.732 ( 11.579 0.972 -2.225) 11.830 12.059 ( 4.837 9.110 -15.736) 18.815 12.731 ( -3.711 3.872 10.907) 12.154 13.577 ( -5.332 4.481 -0.723) 7.002 14.439 ( -9.689 3.899 2.469) 10.732 15.957 ( -33.351 0.235 -0.337) 33.353 17.096 ( 20.076 -4.374 -4.077) 20.947 18.135 ( 8.168 -2.399 11.993) 14.707 ======================= Grid point 136 (70/147) ======================= q-point: (-0.51 -0.09 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 13.843 -18.480 8.998) 24.781 2.914 ( 14.439 -14.047 -23.692) 31.099 3.936 ( 1.506 -1.687 23.325) 23.434 4.008 ( -1.976 -10.126 -2.136) 10.536 4.631 ( 8.358 -0.099 -10.971) 13.792 5.108 ( 10.588 -17.492 -6.222) 21.372 5.465 ( -1.852 3.687 -4.931) 6.429 5.873 ( -11.212 2.296 -0.848) 11.476 5.947 ( -12.659 -1.530 0.367) 12.756 6.158 ( -5.934 -10.644 12.273) 17.296 7.763 ( 21.327 -18.324 6.819) 28.933 7.809 ( 15.537 -14.967 21.299) 30.315 9.205 ( 5.158 -5.091 0.440) 7.261 9.469 ( 7.463 -5.595 7.670) 12.076 10.105 ( -8.989 13.122 -15.375) 22.122 10.595 ( 5.760 -3.088 -3.898) 7.609 10.927 ( 9.793 -3.743 -3.768) 11.141 12.219 ( 3.023 -0.659 -8.095) 8.666 12.891 ( -3.606 19.216 7.186) 20.830 13.370 ( -14.131 -3.898 -4.302) 15.277 14.513 ( -4.723 16.164 -1.670) 16.923 15.352 ( -29.459 4.511 3.981) 30.067 17.295 ( 12.979 -7.974 -5.579) 16.222 18.248 ( 10.136 -5.987 15.947) 19.821 ======================= Grid point 142 (71/147) ======================= q-point: ( 0.49 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( -9.423 18.444 6.779) 21.793 2.920 ( -18.395 10.355 5.684) 21.861 3.725 ( -4.268 -1.094 17.687) 18.227 4.488 ( -0.838 10.219 2.096) 10.465 4.762 ( 3.172 -4.156 -27.616) 28.106 5.088 ( -0.213 -19.828 1.710) 19.903 5.421 ( -5.525 3.237 6.477) 9.108 5.690 ( 1.213 -7.547 -5.257) 9.277 5.759 ( -2.044 -1.182 1.527) 2.811 6.350 ( 1.299 -9.483 -12.412) 15.674 8.554 ( -10.495 16.227 -0.888) 19.346 8.598 ( -6.940 9.982 -2.179) 12.351 9.442 ( -2.775 3.191 8.557) 9.545 9.563 ( -2.351 3.540 -5.038) 6.591 9.806 ( -0.293 3.126 -3.813) 4.939 10.726 ( -4.013 8.541 2.852) 9.858 11.405 ( -10.104 16.750 -9.003) 21.534 11.952 ( -1.084 8.941 18.790) 20.837 12.612 ( 13.239 -14.078 -7.238) 20.636 13.215 ( -8.229 -1.176 10.484) 13.379 14.122 ( 11.963 -8.967 -4.756) 15.689 14.686 ( 11.976 -31.260 -3.261) 33.634 17.541 ( -6.170 8.642 3.113) 11.065 18.600 ( 6.142 -0.651 -8.775) 10.731 ======================= Grid point 146 (72/147) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 0.000 -31.992) 31.992 0.709 ( 0.000 0.000 -31.992) 31.992 0.874 ( 0.000 0.000 -39.341) 39.341 4.004 ( 0.000 0.000 -5.697) 5.697 4.150 ( -0.000 -0.000 3.068) 3.068 4.150 ( -0.000 -0.000 3.068) 3.068 6.247 ( -0.000 -0.000 3.450) 3.450 6.247 ( -0.000 -0.000 3.450) 3.450 6.387 ( 0.000 0.000 -3.002) 3.002 6.387 ( 0.000 0.000 -3.002) 3.002 6.837 ( -0.000 -0.000 14.120) 14.120 7.544 ( -0.000 -0.000 26.560) 26.560 9.404 ( -0.000 -0.000 6.331) 6.331 9.404 ( -0.000 -0.000 6.331) 6.331 10.173 ( 0.000 0.000 -5.281) 5.281 10.173 ( 0.000 0.000 -5.281) 5.281 11.068 ( 0.000 0.000 -2.805) 2.805 12.044 ( 0.000 0.000 -7.389) 7.389 14.503 ( 0.000 0.000 -1.068) 1.068 14.776 ( -0.000 -0.000 3.258) 3.258 14.776 ( -0.000 -0.000 3.258) 3.258 16.170 ( -0.000 -0.000 3.057) 3.057 16.385 ( 0.000 0.000 -1.924) 1.924 16.385 ( 0.000 0.000 -1.924) 1.924 ======================= Grid point 149 (73/147) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 13.529 13.529 -15.822) 24.827 2.468 ( 13.032 13.032 -12.101) 22.048 3.604 ( 9.050 9.050 12.820) 18.115 4.313 ( 5.955 5.955 -4.709) 9.649 4.682 ( 16.162 16.162 -17.605) 28.851 5.245 ( 4.552 4.552 12.150) 13.750 5.346 ( -7.074 -7.074 -0.599) 10.022 5.722 ( 1.564 1.564 0.593) 2.290 5.817 ( -6.463 -6.463 1.793) 9.314 6.920 ( -8.054 -8.054 26.001) 28.386 8.189 ( 16.712 16.712 -7.130) 24.687 8.572 ( -2.294 -2.294 -0.756) 3.330 9.282 ( 0.144 0.144 -2.675) 2.683 9.681 ( 2.051 2.051 6.915) 7.498 9.891 ( -0.907 -0.907 3.897) 4.103 10.507 ( 10.110 10.110 -4.065) 14.864 11.420 ( 15.800 15.800 13.704) 26.213 11.513 ( 3.254 3.254 -14.949) 15.642 12.696 ( 8.434 8.434 -18.691) 22.172 13.100 ( -19.221 -19.221 5.178) 27.671 14.391 ( -8.091 -8.091 2.285) 11.669 15.086 ( -20.513 -20.513 3.273) 29.194 17.344 ( 9.049 9.049 -1.678) 12.906 18.900 ( -4.765 -4.765 8.027) 10.481 ======================= Grid point 150 (74/147) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 8.004 8.004 -16.039) 19.631 2.776 ( 3.947 3.947 -21.997) 22.694 4.052 ( 12.914 12.914 21.479) 28.193 4.504 ( 2.173 2.173 -3.562) 4.704 4.753 ( -11.671 -11.671 2.957) 16.768 5.257 ( 5.755 5.755 -14.087) 16.269 5.265 ( -2.359 -2.359 16.926) 17.252 5.621 ( -2.787 -2.787 1.869) 4.361 5.871 ( 3.574 3.574 2.753) 5.755 6.564 ( -10.111 -10.111 22.057) 26.286 8.501 ( -0.991 -0.991 -11.537) 11.622 8.668 ( 7.172 7.172 -13.106) 16.572 9.393 ( 5.575 5.575 -2.426) 8.248 9.832 ( -0.663 -0.663 -0.662) 1.148 9.893 ( 7.920 7.920 8.335) 13.961 10.851 ( 5.698 5.698 0.484) 8.073 11.808 ( 10.761 10.761 -9.972) 18.195 12.012 ( 14.388 14.388 16.925) 26.466 12.425 ( -13.458 -13.458 1.974) 19.135 12.975 ( 5.781 5.781 -15.695) 17.697 14.055 ( -9.135 -9.135 4.104) 13.555 14.222 ( -23.699 -23.699 2.411) 33.602 17.633 ( 6.093 6.093 -1.227) 8.704 18.641 ( -8.172 -8.172 3.556) 12.091 ======================= Grid point 151 (75/147) ======================= q-point: (-0.10 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 3.181 3.181 -18.206) 18.754 2.847 ( 0.442 0.442 -23.075) 23.084 4.224 ( -6.301 -6.301 0.014) 8.911 4.381 ( -7.384 -7.384 -0.084) 10.443 4.629 ( 8.984 8.984 28.882) 31.553 5.136 ( -4.282 -4.282 18.500) 19.466 5.452 ( 4.996 4.996 -10.011) 12.254 5.656 ( 3.852 3.852 1.630) 5.686 5.950 ( 0.458 0.458 3.181) 3.246 6.166 ( -10.128 -10.128 15.119) 20.827 8.515 ( 1.742 1.742 -16.793) 16.972 8.744 ( -1.942 -1.942 -18.958) 19.156 9.644 ( 6.466 6.466 1.517) 9.269 9.859 ( 1.044 1.044 1.826) 2.348 10.230 ( 8.972 8.972 4.340) 13.410 10.834 ( -5.782 -5.782 2.296) 8.493 12.214 ( 7.006 7.006 -0.965) 9.955 12.266 ( 7.477 7.477 -3.928) 11.280 12.463 ( 7.952 7.952 15.686) 19.301 13.136 ( 1.341 1.341 -10.846) 11.010 13.348 ( -18.826 -18.826 -0.764) 26.635 13.706 ( -8.899 -8.899 3.657) 13.106 17.834 ( 4.798 4.798 -0.697) 6.822 18.316 ( -8.245 -8.245 1.268) 11.729 ======================= Grid point 152 (76/147) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( -0.450 -0.450 -21.050) 21.060 2.840 ( 0.450 0.450 -21.050) 21.060 4.136 ( -2.964 -2.964 0.253) 4.200 4.136 ( 2.964 2.964 0.253) 4.200 4.938 ( -6.217 -6.217 24.393) 25.929 4.938 ( 6.217 6.217 24.393) 25.929 5.685 ( -5.681 -5.681 0.151) 8.036 5.685 ( 5.681 5.681 0.151) 8.036 5.924 ( -0.141 -0.141 4.475) 4.479 5.924 ( 0.141 0.141 4.475) 4.479 8.622 ( -3.382 -3.382 -19.454) 20.033 8.622 ( 3.382 3.382 -19.454) 20.033 9.832 ( -2.867 -2.867 3.164) 5.143 9.832 ( 2.867 2.867 3.164) 5.143 10.554 ( -7.794 -7.794 2.360) 11.272 10.554 ( 7.794 7.794 2.360) 11.272 12.541 ( -3.620 -3.620 4.026) 6.512 12.541 ( 3.620 3.620 4.026) 6.512 12.609 ( -13.964 -13.964 0.292) 19.750 12.609 ( 13.964 13.964 0.292) 19.750 13.387 ( -7.183 -7.183 -2.356) 10.428 13.387 ( 7.183 7.183 -2.356) 10.428 18.037 ( -6.088 -6.088 0.020) 8.610 18.037 ( 6.088 6.088 0.020) 8.610 ======================= Grid point 159 (77/147) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( -0.000 7.094 -8.093) 10.762 2.833 ( -0.000 13.136 3.982) 13.726 3.389 ( -0.000 3.874 26.769) 27.048 4.031 ( -0.000 6.603 -4.199) 7.825 4.667 ( -0.000 1.874 -1.669) 2.510 5.834 ( -0.000 26.038 6.803) 26.912 6.059 ( 0.000 -0.102 -28.302) 28.302 6.587 ( -0.000 1.857 0.020) 1.857 6.765 ( -0.000 3.087 -0.060) 3.088 6.778 ( 0.000 -4.083 -8.854) 9.750 7.588 ( -0.000 4.148 13.924) 14.529 8.019 ( 0.000 -11.973 3.125) 12.374 9.272 ( 0.000 -2.655 -1.211) 2.918 9.450 ( 0.000 -3.129 -2.082) 3.759 10.035 ( -0.000 3.354 -4.627) 5.714 10.350 ( -0.000 2.932 0.675) 3.008 10.462 ( 0.000 -4.591 1.274) 4.764 11.545 ( -0.000 10.135 -4.549) 11.109 12.494 ( -0.000 4.391 15.569) 16.176 13.774 ( 0.000 -9.104 -6.195) 11.011 14.600 ( 0.000 -2.596 -0.658) 2.678 16.389 ( -0.000 0.714 0.410) 0.823 16.718 ( -0.000 4.523 1.771) 4.857 18.364 ( 0.000 -11.231 -4.724) 12.184 ======================= Grid point 160 (78/147) ======================= q-point: ( 0.31 -0.11 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( -2.922 -3.807 -5.193) 7.071 3.053 ( 1.879 6.682 12.452) 14.256 3.501 ( 8.519 -1.825 13.649) 16.193 4.240 ( 7.091 9.431 -3.844) 12.410 4.729 ( 6.349 -3.782 -1.182) 7.485 5.914 ( -4.089 -8.503 -29.879) 31.333 6.070 ( -13.350 6.589 0.738) 14.906 6.362 ( -26.124 -0.314 -0.008) 26.126 6.443 ( -13.266 1.498 0.278) 13.353 6.748 ( -5.649 -5.948 1.016) 8.266 7.810 ( 16.696 -6.349 13.756) 22.546 7.958 ( 13.904 -7.566 7.696) 17.601 9.272 ( 5.405 -1.179 0.565) 5.561 9.433 ( 4.819 -3.059 0.497) 5.729 10.031 ( -5.310 3.162 -11.640) 13.179 10.379 ( 4.879 4.420 4.137) 7.776 10.723 ( 18.830 0.608 -0.526) 18.847 11.836 ( 6.936 12.769 -8.743) 16.959 12.521 ( -2.311 -1.855 12.172) 12.527 13.594 ( -3.284 -3.313 -2.643) 5.361 14.396 ( -14.802 -2.660 -0.094) 15.040 15.933 ( -34.356 0.769 0.165) 34.365 17.142 ( 21.024 3.785 0.548) 21.369 18.218 ( 5.317 -9.787 -0.778) 11.165 ======================= Grid point 161 (79/147) ======================= q-point: (-0.69 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 2.679 -10.014 0.119) 10.367 3.080 ( -3.634 -0.737 31.541) 31.758 3.716 ( 18.431 -3.131 -13.557) 23.093 4.596 ( 9.027 4.978 -5.550) 11.708 4.732 ( 6.907 -5.691 -0.214) 8.953 5.622 ( -10.441 -6.353 -13.475) 18.192 5.664 ( -23.462 -3.622 -3.290) 23.966 5.871 ( -17.467 -3.664 -4.638) 18.440 6.227 ( -10.477 -1.876 -2.565) 10.948 6.432 ( -9.421 -10.086 5.197) 14.747 7.922 ( 13.612 -9.761 10.308) 19.668 8.126 ( 17.286 -10.158 12.615) 23.688 9.411 ( 10.390 -2.181 0.296) 10.620 9.515 ( 8.448 -2.527 2.463) 9.155 10.056 ( -2.047 6.751 -14.915) 16.499 10.594 ( 7.329 3.111 3.277) 8.610 11.097 ( 18.979 -1.042 -2.500) 19.171 12.226 ( -0.899 7.448 1.620) 7.675 12.356 ( 3.418 -0.719 -0.161) 3.496 13.562 ( -0.563 0.933 -0.668) 1.278 14.028 ( -18.793 2.428 1.096) 18.981 15.234 ( -38.987 1.391 0.134) 39.012 17.546 ( 14.847 1.493 -2.155) 15.077 18.171 ( 5.334 -6.192 4.071) 9.131 ======================= Grid point 162 (80/147) ======================= q-point: (-0.69 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( 9.250 -12.121 2.877) 15.516 2.988 ( -2.730 -0.607 36.140) 36.248 4.005 ( 19.317 -7.463 -22.444) 30.538 4.530 ( 5.364 -13.301 -6.267) 15.651 4.951 ( 0.830 8.452 -9.535) 12.768 5.189 ( -20.464 2.093 -1.386) 20.618 5.433 ( -4.827 5.404 4.333) 8.442 5.616 ( -0.621 -6.811 -6.550) 9.470 6.018 ( -3.091 -3.594 -3.951) 6.171 6.082 ( -5.603 -8.133 4.458) 10.835 7.972 ( 12.070 -10.784 10.066) 19.060 8.212 ( 14.297 -12.205 13.214) 22.978 9.527 ( 10.390 -7.150 -0.839) 12.640 9.614 ( 8.503 -5.240 3.621) 10.624 10.161 ( -2.366 6.626 -17.964) 19.292 10.721 ( 2.306 0.248 4.878) 5.402 11.359 ( 13.581 -5.672 -6.591) 16.126 12.035 ( -5.407 -2.448 15.799) 16.877 12.753 ( 11.279 8.539 -12.619) 18.957 13.393 ( -5.909 -9.305 1.233) 11.092 14.016 ( -9.086 22.871 -0.182) 24.610 14.562 ( -34.875 5.262 2.074) 35.330 17.753 ( 8.383 -3.186 -6.472) 11.060 18.172 ( 3.178 -2.709 9.590) 10.460 ======================= Grid point 171 (81/147) ======================= q-point: (-0.28 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.000 -16.934 -3.026) 17.202 1.909 ( 0.000 -21.971 -18.629) 28.806 3.002 ( 0.000 -35.585 -28.117) 45.353 4.086 ( -0.000 4.082 -2.012) 4.550 4.229 ( 0.000 -7.866 5.111) 9.381 4.489 ( 0.000 -17.564 -5.665) 18.455 5.388 ( -0.000 4.871 -8.697) 9.968 6.290 ( 0.000 -5.517 2.887) 6.227 6.406 ( 0.000 -3.742 16.747) 17.160 6.533 ( 0.000 -3.966 -2.351) 4.610 6.911 ( 0.000 -10.340 20.782) 23.212 7.635 ( 0.000 -21.587 33.365) 39.739 9.246 ( -0.000 -0.012 6.779) 6.779 9.348 ( 0.000 -4.376 7.451) 8.641 10.312 ( 0.000 -0.535 -5.435) 5.461 10.318 ( -0.000 6.042 -8.001) 10.026 10.693 ( -0.000 13.856 -8.204) 16.103 12.026 ( -0.000 8.230 -12.002) 14.553 12.963 ( -0.000 21.613 -24.495) 32.667 14.240 ( -0.000 14.432 2.404) 14.631 14.658 ( -0.000 1.143 4.529) 4.671 16.408 ( 0.000 -8.576 1.575) 8.719 16.427 ( -0.000 0.564 -2.500) 2.563 18.023 ( 0.000 -25.708 27.336) 37.525 ======================= Grid point 172 (82/147) ======================= q-point: (-0.28 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 4.048 -4.048 -12.694) 13.925 1.578 ( 10.154 -10.154 -27.256) 30.808 2.603 ( 28.851 -28.851 -26.436) 48.617 4.141 ( 3.948 -3.948 1.417) 5.760 4.161 ( 2.104 -2.104 -2.670) 3.998 4.290 ( 8.363 -8.363 1.789) 11.962 5.547 ( -12.835 12.835 -12.756) 22.185 6.182 ( -4.197 4.197 2.087) 6.291 6.199 ( -1.625 1.625 3.006) 3.785 6.543 ( 3.402 -3.402 13.640) 14.464 6.863 ( 8.039 -8.039 24.132) 26.676 7.400 ( 22.075 -22.075 31.114) 44.076 9.216 ( -1.325 1.325 6.202) 6.479 9.335 ( 4.451 -4.451 8.761) 10.787 10.315 ( 0.875 -0.875 -6.643) 6.757 10.340 ( 0.869 -0.869 -5.092) 5.239 10.897 ( -11.551 11.551 -8.416) 18.376 12.111 ( -3.584 3.584 -8.119) 9.571 13.403 ( -27.076 27.076 -29.585) 48.389 14.153 ( -13.935 13.935 6.107) 20.632 14.824 ( 0.300 -0.300 -3.185) 3.213 16.057 ( -6.822 6.822 6.926) 11.877 16.616 ( 8.536 -8.536 -3.171) 12.481 17.688 ( 33.580 -33.580 28.517) 55.393 ======================= Grid point 176 (83/147) ======================= q-point: (-0.28 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 1.911 14.870 -16.024) 21.944 3.248 ( 14.966 11.310 4.013) 19.183 3.792 ( 2.110 -3.182 -19.025) 19.404 4.497 ( 0.520 5.676 2.238) 6.124 4.695 ( -3.792 -7.167 25.749) 26.996 5.105 ( 2.033 -23.476 -0.075) 23.564 5.471 ( -0.223 -3.086 -3.566) 4.721 5.656 ( -3.305 0.060 10.061) 10.590 5.852 ( 7.063 -8.146 -3.621) 11.374 6.341 ( -0.273 -12.091 5.971) 13.488 8.620 ( 0.213 10.777 -5.703) 12.195 8.759 ( 5.916 14.946 -2.777) 16.312 9.463 ( 1.777 -0.609 -2.368) 3.023 9.675 ( 5.395 11.461 3.265) 13.081 9.792 ( -0.720 4.396 2.485) 5.101 10.765 ( 0.293 7.973 -0.947) 8.034 11.553 ( 4.454 20.282 5.596) 21.506 11.974 ( 2.204 11.851 -9.219) 15.176 12.427 ( -6.296 -12.756 3.829) 14.731 13.369 ( 7.740 -2.650 -9.148) 12.273 13.911 ( -9.672 -9.784 6.471) 15.204 14.516 ( -5.977 -37.558 1.174) 38.049 17.643 ( 4.504 8.381 -2.204) 9.766 18.464 ( -7.170 -0.593 4.892) 8.701 ======================= Grid point 177 (84/147) ======================= q-point: (-0.28 -0.12 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -4.369 12.772 -25.325) 28.698 3.610 ( 7.048 -2.110 -30.560) 31.433 3.835 ( 0.815 10.929 24.617) 26.946 4.379 ( 0.449 -13.614 2.684) 13.884 4.455 ( -3.918 -7.079 26.373) 27.586 4.725 ( -0.136 -19.479 4.340) 19.958 5.473 ( 0.204 6.250 -3.359) 7.098 5.679 ( -1.748 3.950 4.352) 6.132 5.829 ( 2.189 -2.986 0.958) 3.825 6.094 ( -1.654 -10.753 2.130) 11.086 8.788 ( -2.358 9.080 -14.735) 17.468 9.002 ( -2.279 7.314 -9.032) 11.843 9.531 ( 2.681 2.378 8.093) 8.851 9.805 ( 0.376 1.772 0.570) 1.899 10.053 ( 1.534 13.786 2.233) 14.050 10.794 ( -1.642 -2.889 0.249) 3.333 11.908 ( -4.304 15.585 0.146) 16.169 12.212 ( -2.828 6.306 -4.674) 8.343 12.365 ( 10.752 7.932 9.539) 16.417 13.439 ( 5.472 -4.349 -8.544) 11.039 13.589 ( -8.180 -8.260 5.108) 12.698 13.725 ( 0.322 -33.322 0.455) 33.327 17.831 ( 1.708 5.135 0.087) 5.413 18.300 ( -2.746 -5.197 -0.089) 5.878 ======================= Grid point 178 (85/147) ======================= q-point: ( 0.72 -0.12 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( -9.366 9.366 -28.528) 31.453 3.605 ( 3.695 -3.695 -35.395) 35.779 4.045 ( -6.293 6.293 32.647) 33.838 4.223 ( 6.820 -6.820 12.817) 16.041 4.371 ( 2.868 -2.868 21.981) 22.352 4.434 ( 10.000 -10.000 -0.751) 14.162 5.569 ( -4.582 4.582 -0.958) 6.551 5.700 ( -0.453 0.453 1.397) 1.537 5.870 ( 0.111 -0.111 2.414) 2.419 5.908 ( 2.917 -2.917 -0.098) 4.126 8.862 ( -6.728 6.728 -17.296) 19.741 9.029 ( -3.785 3.785 -12.609) 13.698 9.593 ( -1.567 1.567 11.371) 11.585 9.826 ( 1.832 -1.832 1.904) 3.215 10.218 ( -9.671 9.671 3.861) 14.211 10.718 ( 4.755 -4.755 -2.284) 7.102 12.034 ( -12.444 12.444 -2.151) 17.729 12.231 ( -5.286 5.286 -0.111) 7.477 12.701 ( -0.525 0.525 14.767) 14.786 13.173 ( 15.869 -15.869 -2.471) 22.578 13.435 ( 5.496 -5.496 -7.800) 11.012 13.538 ( 3.596 -3.596 1.332) 5.257 17.902 ( -3.303 3.303 2.510) 5.303 18.211 ( 4.878 -4.878 -3.399) 7.691 ======================= Grid point 183 (86/147) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -0.000 25.800 0.000) 25.800 1.967 ( -0.000 27.808 0.000) 27.808 2.788 ( -0.000 22.169 0.000) 22.169 3.856 ( -0.000 2.360 0.000) 2.360 4.451 ( -0.000 29.075 0.000) 29.075 4.494 ( -0.000 7.427 0.000) 7.427 5.657 ( -0.000 25.788 0.000) 25.788 6.462 ( -0.000 4.092 0.000) 4.092 6.568 ( -0.000 6.332 0.000) 6.332 6.891 ( -0.000 14.303 0.000) 14.303 7.552 ( 0.000 -10.384 -0.000) 10.384 8.698 ( 0.000 -21.773 -0.000) 21.773 9.402 ( 0.000 -2.535 -0.000) 2.535 9.620 ( 0.000 -3.307 -0.000) 3.307 9.826 ( -0.000 6.060 0.000) 6.060 10.203 ( -0.000 3.207 0.000) 3.207 10.768 ( -0.000 2.471 0.000) 2.471 11.331 ( 0.000 -6.401 -0.000) 6.401 11.872 ( -0.000 13.638 0.000) 13.638 14.230 ( 0.000 -8.703 -0.000) 8.703 14.725 ( 0.000 -2.771 -0.000) 2.771 16.363 ( -0.000 0.187 0.000) 0.187 16.528 ( -0.000 4.202 0.000) 4.202 18.922 ( 0.000 -11.594 -0.000) 11.594 ======================= Grid point 184 (87/147) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -10.695 19.735 -0.000) 22.446 2.292 ( 3.472 17.675 -0.000) 18.013 3.332 ( 23.969 5.563 -0.000) 24.606 3.914 ( -1.633 8.872 -0.000) 9.021 4.763 ( 12.979 2.767 -0.000) 13.271 5.074 ( -3.370 35.105 -0.000) 35.266 6.055 ( -4.573 18.325 -0.000) 18.887 6.288 ( -27.478 3.597 0.000) 27.713 6.366 ( -15.694 2.843 0.000) 15.949 7.292 ( -2.602 -13.816 0.000) 14.059 7.502 ( 24.475 10.649 -0.000) 26.691 8.343 ( 3.767 -16.787 0.000) 17.204 9.312 ( -2.852 -2.014 0.000) 3.492 9.588 ( 3.211 -3.266 0.000) 4.580 10.088 ( 12.191 6.494 -0.000) 13.813 10.153 ( -8.515 0.413 0.000) 8.525 10.814 ( 14.770 -7.571 0.000) 16.598 11.479 ( 6.808 12.782 -0.000) 14.482 12.171 ( 6.766 8.660 -0.000) 10.990 13.890 ( -16.530 -8.175 0.000) 18.441 14.568 ( -8.319 -4.897 0.000) 9.653 15.946 ( -28.741 -2.062 0.000) 28.814 16.940 ( 19.089 5.495 -0.000) 19.864 18.741 ( 5.317 -13.659 0.000) 14.657 ======================= Grid point 185 (88/147) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -3.414 7.935 -0.000) 8.638 2.566 ( -0.199 7.346 -0.000) 7.349 3.867 ( 23.861 2.305 -0.000) 23.972 4.194 ( 7.989 13.334 -0.000) 15.544 4.985 ( 9.356 -3.715 0.000) 10.067 5.482 ( -13.144 18.275 -0.000) 22.511 5.756 ( -29.210 0.633 0.000) 29.217 6.068 ( -16.833 3.424 0.000) 17.178 6.179 ( -7.846 6.968 -0.000) 10.494 6.931 ( -4.969 -15.987 0.000) 16.741 8.058 ( 18.895 1.815 -0.000) 18.982 8.200 ( 6.217 -8.961 0.000) 10.906 9.312 ( 2.493 3.586 -0.000) 4.368 9.611 ( 6.336 -3.827 0.000) 7.402 10.035 ( -3.783 3.023 -0.000) 4.842 10.458 ( 15.355 2.737 -0.000) 15.597 11.101 ( 20.558 0.251 -0.000) 20.560 11.954 ( 14.187 13.609 -0.000) 19.659 12.359 ( 2.256 -1.887 0.000) 2.941 13.403 ( -21.769 1.159 0.000) 21.800 14.253 ( -10.276 -8.474 0.000) 13.319 15.257 ( -36.342 -3.617 0.000) 36.522 17.376 ( 14.309 5.826 -0.000) 15.450 18.568 ( 3.339 -13.435 0.000) 13.844 ======================= Grid point 186 (89/147) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 2.278 -0.569 -0.000) 2.348 2.601 ( -1.718 -0.397 0.000) 1.763 4.331 ( 19.289 2.322 -0.000) 19.429 4.625 ( 4.207 11.057 -0.000) 11.830 4.957 ( 0.429 -2.553 0.000) 2.589 5.223 ( -20.883 -3.691 0.000) 21.207 5.313 ( -12.155 -2.419 0.000) 12.393 5.956 ( -9.712 7.462 -0.000) 12.248 6.096 ( -5.751 -0.009 0.000) 5.751 6.493 ( -7.149 -17.198 0.000) 18.625 8.200 ( 5.964 -4.133 0.000) 7.256 8.281 ( 9.781 -5.851 0.000) 11.398 9.519 ( 7.071 6.339 -0.000) 9.496 9.701 ( 7.881 -1.490 -0.000) 8.021 10.137 ( 3.854 6.178 -0.000) 7.282 10.707 ( 8.898 -3.484 0.000) 9.556 11.529 ( 21.656 0.062 -0.000) 21.656 12.160 ( -5.751 -8.919 0.000) 10.612 12.497 ( 16.613 11.290 -0.000) 20.086 13.240 ( -12.090 13.557 -0.000) 18.165 13.869 ( -9.363 -11.415 0.000) 14.764 14.463 ( -39.367 -1.458 0.000) 39.394 17.705 ( 8.738 5.599 -0.000) 10.378 18.358 ( -0.868 -10.528 0.000) 10.564 ======================= Grid point 187 (90/147) ======================= q-point: ( 0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 4.672 -2.917 0.000) 5.507 2.535 ( 0.564 -4.231 0.000) 4.268 4.572 ( -14.128 10.040 -0.000) 17.332 4.629 ( -6.998 8.644 -0.000) 11.122 4.836 ( 4.471 -8.246 0.000) 9.380 5.009 ( 2.368 -12.229 0.000) 12.456 5.386 ( 14.716 10.665 -0.000) 18.175 5.848 ( -8.310 -6.750 0.000) 10.706 6.011 ( -1.543 -0.735 0.000) 1.709 6.066 ( -5.203 -8.177 0.000) 9.692 8.245 ( 5.577 -3.118 0.000) 6.389 8.287 ( 4.734 -6.440 0.000) 7.993 9.740 ( 6.123 1.797 -0.000) 6.382 9.796 ( 4.808 -2.876 0.000) 5.603 10.373 ( 7.495 6.165 -0.000) 9.705 10.629 ( -3.207 -8.232 0.000) 8.835 11.866 ( 17.208 -5.153 -0.000) 17.963 11.994 ( 5.197 -8.974 0.000) 10.370 13.005 ( 15.395 9.368 -0.000) 18.021 13.359 ( -11.764 20.419 -0.000) 23.566 13.467 ( -6.836 -11.798 0.000) 13.636 13.768 ( -34.172 4.677 0.000) 34.490 17.942 ( 5.701 5.144 -0.000) 7.678 18.144 ( -3.847 -6.816 0.000) 7.826 ======================= Grid point 195 (91/147) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 -18.615 -0.259) 18.617 2.870 ( 0.000 -11.190 -7.290) 13.355 3.903 ( -0.000 -1.303 12.917) 12.982 4.459 ( 0.000 -8.032 2.968) 8.563 4.471 ( 0.000 -7.165 -7.945) 10.699 4.853 ( 0.000 -0.784 -3.966) 4.043 5.776 ( 0.000 -21.193 -11.052) 23.902 6.437 ( 0.000 -11.721 5.109) 12.786 6.481 ( 0.000 -5.727 1.417) 5.900 6.730 ( 0.000 -3.388 -1.261) 3.615 7.415 ( 0.000 -18.716 6.247) 19.731 7.632 ( 0.000 -13.296 23.690) 27.166 9.160 ( 0.000 -1.672 3.611) 3.979 9.344 ( 0.000 -1.676 3.697) 4.059 10.109 ( -0.000 10.705 -13.157) 16.961 10.415 ( 0.000 0.263 -3.031) 3.042 10.614 ( -0.000 3.520 -3.154) 4.726 12.012 ( -0.000 10.354 -15.354) 18.519 12.764 ( -0.000 1.707 8.966) 9.127 13.630 ( -0.000 8.985 1.099) 9.052 14.544 ( -0.000 0.089 2.828) 2.829 16.438 ( -0.000 1.121 -1.436) 1.822 16.747 ( 0.000 -5.441 -3.145) 6.284 18.045 ( 0.000 -3.704 11.819) 12.385 ======================= Grid point 196 (92/147) ======================= q-point: (-0.47 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 7.284 -17.741 0.043) 19.178 2.689 ( 8.251 -14.911 -16.290) 23.575 3.897 ( 1.731 -5.108 15.987) 16.872 4.093 ( -6.020 -12.542 -5.613) 15.001 4.445 ( 10.305 -5.300 -10.487) 15.629 4.913 ( 8.473 -11.982 2.914) 14.962 5.459 ( 0.941 -5.136 -8.378) 9.872 6.113 ( -7.796 -9.097 5.929) 13.368 6.189 ( -13.236 -6.291 2.584) 14.881 6.378 ( -17.440 -8.103 5.361) 19.964 7.338 ( 22.149 -18.589 5.553) 29.444 7.514 ( 14.128 -15.265 23.525) 31.401 9.142 ( 1.624 -2.467 2.964) 4.184 9.342 ( 5.236 -4.515 6.879) 9.753 10.258 ( -6.827 13.121 -12.822) 19.575 10.491 ( 4.978 -0.779 -4.793) 6.954 10.761 ( 6.800 2.863 -6.444) 9.796 12.170 ( 1.861 2.423 -9.410) 9.893 12.898 ( 0.912 13.984 3.892) 14.544 13.702 ( -16.566 8.154 -0.789) 18.481 14.555 ( -0.219 8.614 1.526) 8.751 15.948 ( -31.439 -1.380 0.811) 31.480 16.989 ( 19.241 -6.681 -4.504) 20.860 18.028 ( 11.049 -9.714 16.531) 22.129 ======================= Grid point 197 (93/147) ======================= q-point: (-0.47 -0.13 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 11.722 -11.722 2.177) 16.719 2.628 ( 14.718 -14.718 -24.659) 32.269 3.752 ( 10.586 -10.586 -10.463) 18.264 3.982 ( -0.764 0.764 29.663) 29.683 4.613 ( 3.677 -3.677 -11.027) 12.192 4.720 ( 19.022 -19.022 -10.551) 28.896 5.543 ( -1.721 1.721 -5.627) 6.131 5.944 ( -5.924 5.924 -0.125) 8.379 5.946 ( 1.812 -1.812 12.135) 12.403 6.045 ( -3.682 3.682 11.052) 12.217 7.383 ( 20.542 -20.542 5.153) 29.504 7.512 ( 16.131 -16.131 22.382) 31.959 9.131 ( 2.570 -2.570 1.917) 4.109 9.352 ( 6.192 -6.192 8.230) 12.017 10.331 ( -9.080 9.080 -11.118) 16.985 10.529 ( 3.483 -3.483 -4.762) 6.852 10.876 ( 1.006 -1.006 -8.816) 8.931 12.197 ( 1.143 -1.143 -3.093) 3.490 13.295 ( -5.307 5.307 -9.719) 12.279 13.338 ( -17.972 17.972 8.059) 26.663 14.778 ( -8.531 8.531 -6.229) 13.579 15.506 ( -13.552 13.552 7.193) 20.471 17.110 ( 11.336 -11.336 -5.417) 16.922 18.051 ( 14.523 -14.523 18.597) 27.707 ======================= Grid point 203 (94/147) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -9.096 9.096 27.147) 30.041 3.145 ( -14.327 14.327 -4.854) 20.834 3.742 ( -2.654 2.654 9.302) 10.031 4.610 ( 1.091 -1.091 5.417) 5.632 4.664 ( 3.059 -3.059 -36.558) 36.813 4.735 ( 13.872 -13.872 0.444) 19.623 5.515 ( -4.392 4.392 9.305) 11.187 5.558 ( 2.709 -2.709 -3.862) 5.440 5.815 ( -2.651 2.651 -1.389) 3.998 6.189 ( 6.450 -6.450 -11.142) 14.399 8.727 ( -5.497 5.497 4.147) 8.811 8.840 ( -11.149 11.149 1.380) 15.827 9.441 ( 0.053 -0.053 2.957) 2.958 9.737 ( -11.182 11.182 -2.879) 16.074 9.840 ( -0.246 0.246 -0.359) 0.500 10.844 ( -3.073 3.073 -0.223) 4.351 11.696 ( -13.401 13.401 -11.239) 22.034 12.116 ( -7.177 7.177 17.897) 20.575 12.355 ( 10.169 -10.169 -4.632) 15.109 13.259 ( -4.117 4.117 9.617) 11.242 13.941 ( 10.256 -10.256 -5.944) 15.675 14.156 ( 22.682 -22.682 -3.430) 32.261 17.675 ( -5.668 5.668 2.699) 8.458 18.532 ( 5.854 -5.854 -6.373) 10.448 ======================= Grid point 219 (95/147) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 0.000 -3.967 -10.387) 11.119 3.017 ( -0.000 5.994 1.693) 6.229 3.423 ( -0.000 -0.554 31.553) 31.558 4.173 ( -0.000 8.253 -6.102) 10.264 4.661 ( 0.000 -2.462 -0.908) 2.624 5.949 ( 0.000 -9.757 -32.994) 34.406 6.201 ( -0.000 10.725 2.437) 10.998 6.598 ( 0.000 -0.861 0.374) 0.939 6.682 ( 0.000 -6.415 -1.347) 6.554 6.803 ( -0.000 0.807 -0.386) 0.895 7.582 ( 0.000 -5.146 18.812) 19.503 7.811 ( 0.000 -10.249 5.402) 11.585 9.217 ( 0.000 -3.064 0.106) 3.066 9.385 ( 0.000 -3.278 0.071) 3.279 10.099 ( -0.000 4.059 -8.659) 9.563 10.402 ( -0.000 2.432 -0.398) 2.465 10.451 ( -0.000 3.151 1.445) 3.467 11.767 ( -0.000 12.747 -8.245) 15.181 12.541 ( -0.000 0.313 13.383) 13.387 13.625 ( 0.000 -5.977 -3.881) 7.127 14.553 ( 0.000 -2.212 0.245) 2.225 16.407 ( -0.000 1.161 -0.071) 1.163 16.798 ( -0.000 3.569 0.937) 3.690 18.159 ( 0.000 -9.802 -0.962) 9.849 ======================= Grid point 220 (96/147) ======================= q-point: (-0.65 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -2.176 -11.125 -7.668) 13.686 3.109 ( 1.618 -0.590 15.436) 15.531 3.439 ( 8.773 -4.299 11.697) 15.240 4.422 ( 7.451 9.109 -4.788) 12.705 4.619 ( 4.531 -7.388 0.271) 8.671 5.692 ( -1.169 -13.968 -29.311) 32.490 6.072 ( -16.595 -5.204 -1.333) 17.443 6.319 ( -21.420 -4.251 0.242) 21.839 6.435 ( -10.994 -3.310 -0.573) 11.496 6.607 ( -9.737 -8.873 7.071) 14.951 7.636 ( 15.979 -11.099 13.085) 23.446 7.778 ( 17.074 -11.674 9.235) 22.651 9.232 ( 7.415 -3.017 0.808) 8.046 9.380 ( 5.071 -2.720 1.750) 6.014 10.134 ( -5.659 7.731 -13.283) 16.377 10.472 ( 4.503 4.767 2.085) 6.881 10.754 ( 15.907 2.681 -2.750) 16.364 12.098 ( 6.736 14.441 -8.831) 18.218 12.451 ( -5.527 -5.049 12.480) 14.553 13.566 ( 0.004 0.543 -1.655) 1.742 14.365 ( -14.493 -0.315 0.978) 14.529 15.952 ( -34.852 0.997 -0.147) 34.867 17.193 ( 21.542 1.265 -1.309) 21.619 18.054 ( 5.811 -7.488 3.427) 10.079 ======================= Grid point 221 (97/147) ======================= q-point: (-0.65 -0.15 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 4.012 -13.796 -4.122) 14.947 3.044 ( -2.507 -2.494 35.233) 35.410 3.629 ( 18.590 -5.651 -14.681) 24.352 4.449 ( 3.078 -14.076 -3.439) 14.813 4.810 ( 10.563 7.458 -5.745) 14.149 5.458 ( 3.194 -9.962 -14.805) 18.128 5.592 ( -19.894 -3.354 -1.924) 20.266 5.837 ( -20.930 -0.073 0.594) 20.938 6.115 ( -7.159 -8.816 -3.288) 11.824 6.208 ( -7.320 -13.394 9.531) 17.995 7.710 ( 15.097 -12.240 9.724) 21.733 7.893 ( 18.696 -13.949 10.806) 25.707 9.326 ( 9.953 -5.984 -0.555) 11.626 9.445 ( 8.419 -4.899 3.934) 10.505 10.224 ( -4.029 10.202 -15.226) 18.765 10.643 ( 5.179 1.428 1.768) 5.656 11.085 ( 14.335 0.109 -6.587) 15.776 12.187 ( -8.700 -5.406 15.676) 18.726 12.546 ( 9.248 14.866 -8.605) 19.508 13.519 ( -6.564 -4.346 -1.682) 8.050 14.199 ( -10.214 14.808 0.825) 18.008 15.263 ( -37.259 1.333 0.684) 37.289 17.534 ( 14.690 -2.835 -5.383) 15.900 18.067 ( 7.488 -5.394 9.242) 13.061 ======================= Grid point 222 (98/147) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 11.116 -11.116 -3.013) 16.006 2.988 ( -0.542 0.542 38.981) 38.989 3.805 ( 13.352 -13.352 -23.141) 29.868 4.282 ( 10.949 -10.949 -2.969) 15.766 5.027 ( 1.834 -1.834 -14.447) 14.678 5.315 ( -9.728 9.728 -3.381) 14.167 5.465 ( 5.455 -5.455 -0.885) 7.765 5.595 ( -9.084 9.084 5.802) 14.096 5.940 ( 3.348 -3.348 -1.587) 4.994 5.957 ( 4.184 -4.184 4.186) 7.248 7.739 ( 13.489 -13.489 9.119) 21.144 7.940 ( 16.128 -16.128 10.930) 25.292 9.365 ( 8.937 -8.937 -1.390) 12.716 9.484 ( 7.951 -7.951 4.718) 12.193 10.300 ( -7.092 7.092 -16.350) 19.181 10.703 ( 2.254 -2.254 2.488) 4.043 11.242 ( 6.528 -6.528 -10.653) 14.096 12.025 ( -1.805 1.805 20.385) 20.544 12.888 ( -3.970 3.970 -13.107) 14.258 13.276 ( 0.358 -0.358 3.501) 3.538 14.441 ( -15.605 15.605 -6.073) 22.889 14.739 ( -18.135 18.135 6.457) 26.448 17.645 ( 8.058 -8.058 -8.012) 13.931 18.095 ( 6.001 -6.001 12.556) 15.155 ======================= Grid point 231 (99/147) ======================= q-point: (-0.24 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 10.603 -23.156) 25.468 1.531 ( 0.000 -15.874 -24.817) 29.460 2.260 ( 0.000 -39.324 -30.746) 49.917 4.102 ( 0.000 -4.892 5.552) 7.400 4.114 ( 0.000 -2.098 1.849) 2.796 4.228 ( 0.000 -8.277 -5.864) 10.144 5.700 ( -0.000 27.472 -8.856) 28.864 6.203 ( 0.000 -3.289 3.357) 4.700 6.316 ( 0.000 -4.588 6.492) 7.949 6.472 ( 0.000 -2.260 -2.671) 3.499 6.795 ( -0.000 -2.497 37.420) 37.504 7.115 ( 0.000 -32.416 27.812) 42.712 9.246 ( -0.000 0.001 7.479) 7.479 9.274 ( 0.000 -2.907 7.669) 8.201 10.305 ( 0.000 -0.213 -6.044) 6.048 10.326 ( 0.000 -1.892 -5.903) 6.199 11.016 ( -0.000 14.125 -6.831) 15.690 12.146 ( -0.000 4.181 -6.191) 7.471 13.704 ( -0.000 56.296 -22.142) 60.494 14.494 ( -0.000 10.905 -4.923) 11.965 14.676 ( -0.000 0.633 5.019) 5.058 16.245 ( 0.000 -8.161 6.539) 10.458 16.436 ( 0.000 0.342 -2.781) 2.802 17.250 ( 0.000 -54.375 22.930) 59.012 ======================= Grid point 236 (100/147) ======================= q-point: (-0.24 -0.16 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( 0.913 12.658 -25.052) 28.083 3.418 ( 12.692 5.044 -11.855) 18.085 3.802 ( 2.796 4.769 4.908) 7.393 4.456 ( -8.314 -9.600 -0.189) 12.701 4.538 ( -5.256 -9.644 26.221) 28.429 4.716 ( 1.440 -13.471 7.441) 15.457 5.483 ( -1.612 5.019 -2.556) 5.859 5.657 ( 5.298 -2.730 -0.032) 5.961 5.816 ( -1.509 3.923 2.344) 4.813 6.118 ( -1.473 -10.691 6.112) 12.402 8.795 ( 1.595 7.387 -10.804) 13.185 8.987 ( 4.090 8.530 -4.765) 10.592 9.471 ( 2.976 1.940 3.564) 5.032 9.820 ( -1.411 1.518 -0.259) 2.088 9.943 ( 9.033 12.465 1.136) 15.436 10.844 ( -2.377 -0.304 1.850) 3.028 11.899 ( 6.272 15.727 8.700) 19.036 12.199 ( 3.406 7.680 -6.490) 10.616 12.264 ( -0.792 0.327 -2.491) 2.634 13.344 ( 4.620 -0.790 -8.297) 9.529 13.740 ( -9.054 -8.970 6.961) 14.522 13.840 ( -11.215 -30.954 1.441) 32.954 17.769 ( 4.242 5.191 -1.938) 6.978 18.401 ( -6.948 -5.490 3.736) 9.611 ======================= Grid point 237 (101/147) ======================= q-point: (-0.24 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( -4.085 9.352 -30.518) 32.179 3.537 ( 3.769 -4.172 -34.713) 35.166 4.058 ( 3.570 9.995 34.017) 35.635 4.162 ( -0.642 -6.993 4.089) 8.127 4.269 ( 2.500 -10.515 8.251) 13.598 4.449 ( -5.620 -10.012 23.249) 25.929 5.613 ( -0.133 6.523 -2.314) 6.922 5.698 ( 1.303 -0.044 1.612) 2.074 5.839 ( -0.523 1.680 1.806) 2.521 5.923 ( -0.927 -6.561 1.833) 6.875 8.940 ( -0.900 6.779 -16.342) 17.715 9.079 ( -1.814 0.844 -12.355) 12.516 9.603 ( 1.575 4.909 9.141) 10.495 9.792 ( 0.492 -2.943 3.428) 4.545 10.306 ( 1.857 12.135 1.245) 12.339 10.681 ( -2.205 -7.803 0.792) 8.147 12.190 ( -3.267 15.066 1.412) 15.481 12.380 ( -8.558 9.552 -3.466) 13.285 12.498 ( 16.234 4.306 7.181) 18.266 13.058 ( -1.084 -28.904 0.423) 28.928 13.405 ( -1.813 -0.825 -5.487) 5.838 13.511 ( -0.689 -4.757 2.391) 5.369 17.924 ( 1.721 5.067 0.093) 5.352 18.174 ( -2.247 -7.337 -0.077) 7.674 ======================= Grid point 243 (102/147) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -0.000 19.591 0.000) 19.591 2.441 ( -0.000 21.450 0.000) 21.450 3.035 ( -0.000 5.705 0.000) 5.705 3.947 ( -0.000 6.604 0.000) 6.604 4.619 ( -0.000 5.249 0.000) 5.249 5.108 ( -0.000 36.289 0.000) 36.289 6.098 ( -0.000 19.232 0.000) 19.232 6.536 ( -0.000 3.422 0.000) 3.422 6.683 ( -0.000 5.333 0.000) 5.333 7.141 ( -0.000 11.050 0.000) 11.050 7.316 ( 0.000 -14.100 -0.000) 14.100 8.298 ( 0.000 -19.025 -0.000) 19.025 9.348 ( 0.000 -3.061 -0.000) 3.061 9.557 ( 0.000 -3.680 -0.000) 3.680 9.957 ( -0.000 6.830 0.000) 6.830 10.271 ( -0.000 3.733 0.000) 3.733 10.633 ( 0.000 -11.771 -0.000) 11.771 11.413 ( -0.000 11.185 0.000) 11.185 12.102 ( -0.000 10.259 0.000) 10.259 14.045 ( 0.000 -10.302 -0.000) 10.302 14.667 ( 0.000 -3.139 -0.000) 3.139 16.370 ( -0.000 0.548 0.000) 0.548 16.610 ( -0.000 4.406 0.000) 4.406 18.679 ( 0.000 -13.435 -0.000) 13.435 ======================= Grid point 244 (103/147) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( -12.700 9.570 -0.000) 15.902 2.564 ( 0.347 10.391 -0.000) 10.397 3.400 ( 23.848 2.099 -0.000) 23.941 4.101 ( 1.832 10.203 -0.000) 10.366 4.788 ( 9.393 -0.335 -0.000) 9.399 5.679 ( -7.099 25.986 -0.000) 26.938 6.314 ( -5.698 7.849 -0.000) 9.699 6.350 ( -30.446 2.922 0.000) 30.586 6.407 ( -16.239 1.561 0.000) 16.313 7.000 ( -2.145 -16.325 0.000) 16.465 7.640 ( 23.740 3.447 -0.000) 23.989 8.063 ( 7.126 -12.347 0.000) 14.256 9.286 ( 0.380 -0.933 0.000) 1.008 9.510 ( 3.803 -4.623 0.000) 5.986 10.161 ( -9.200 1.107 0.000) 9.266 10.193 ( 11.024 4.650 -0.000) 11.965 10.724 ( 18.229 -1.595 -0.000) 18.299 11.734 ( 8.138 13.189 -0.000) 15.498 12.298 ( 3.121 4.423 -0.000) 5.413 13.739 ( -11.512 -7.224 0.000) 13.590 14.475 ( -11.627 -4.611 0.000) 12.508 15.924 ( -32.407 -0.288 0.000) 32.408 17.041 ( 20.342 5.111 -0.000) 20.974 18.476 ( 5.135 -13.643 0.000) 14.577 ======================= Grid point 245 (104/147) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -4.442 -0.231 0.000) 4.448 2.642 ( -2.302 0.372 0.000) 2.332 3.899 ( 24.373 0.757 -0.000) 24.385 4.441 ( 10.108 12.260 -0.000) 15.889 4.887 ( 7.058 -6.697 0.000) 9.729 5.656 ( -22.321 1.405 0.000) 22.365 5.766 ( -30.566 0.367 0.000) 30.568 6.178 ( -13.066 6.515 -0.000) 14.600 6.231 ( -7.775 -1.463 0.000) 7.912 6.607 ( -4.761 -17.560 0.000) 18.194 8.022 ( 17.172 -5.122 -0.000) 17.919 8.049 ( 9.551 -7.297 0.000) 12.019 9.384 ( 6.884 3.212 -0.000) 7.596 9.546 ( 7.639 -2.912 0.000) 8.175 10.119 ( -2.011 5.787 -0.000) 6.126 10.490 ( 12.266 1.216 -0.000) 12.326 11.115 ( 21.083 0.998 -0.000) 21.106 12.197 ( 14.052 11.856 -0.000) 18.386 12.276 ( -4.961 -6.252 0.000) 7.981 13.473 ( -10.893 5.404 -0.000) 12.160 14.096 ( -14.651 -7.336 0.000) 16.385 15.221 ( -38.847 -0.340 0.000) 38.849 17.483 ( 14.740 5.265 -0.000) 15.652 18.325 ( 4.006 -11.594 0.000) 12.266 ======================= Grid point 246 (105/147) ======================= q-point: ( 0.17 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 2.646 -4.029 0.000) 4.820 2.543 ( -1.342 -5.518 0.000) 5.678 4.349 ( 22.398 -0.973 -0.000) 22.419 4.761 ( -1.617 -1.283 0.000) 2.064 4.922 ( 10.288 2.540 -0.000) 10.597 5.155 ( -23.862 -1.668 0.000) 23.920 5.306 ( -13.641 2.093 0.000) 13.800 6.019 ( -9.839 -4.091 0.000) 10.656 6.056 ( -3.206 -3.641 0.000) 4.852 6.176 ( -5.830 -12.851 0.000) 14.111 8.107 ( 9.031 -6.043 0.000) 10.866 8.143 ( 10.464 -8.276 0.000) 13.341 9.596 ( 8.874 0.916 -0.000) 8.921 9.659 ( 8.847 -3.307 0.000) 9.445 10.270 ( 2.978 7.896 -0.000) 8.439 10.634 ( 3.134 -3.306 0.000) 4.556 11.511 ( 19.392 -1.577 -0.000) 19.456 11.988 ( -4.640 -9.345 0.000) 10.433 12.701 ( 15.776 10.214 -0.000) 18.794 13.518 ( -4.065 9.151 -0.000) 10.013 13.674 ( -15.687 -2.232 0.000) 15.845 14.478 ( -38.855 2.406 0.000) 38.930 17.804 ( 9.177 4.434 -0.000) 10.192 18.179 ( 0.501 -8.245 0.000) 8.260 ======================= Grid point 247 (106/147) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 3.985 -4.553 0.000) 6.051 2.429 ( 4.553 -3.985 0.000) 6.051 4.683 ( 9.171 -12.883 0.000) 15.814 4.683 ( 12.883 -9.171 0.000) 15.814 4.855 ( -13.463 13.201 -0.000) 18.855 4.855 ( -13.201 13.463 0.000) 18.855 5.581 ( -8.097 -15.034 0.000) 17.076 5.581 ( 15.034 8.097 0.000) 17.076 6.010 ( -0.402 -0.725 0.000) 0.829 6.010 ( 0.725 0.402 0.000) 0.829 8.148 ( 7.737 -7.813 0.000) 10.996 8.148 ( 7.813 -7.737 0.000) 10.996 9.708 ( 5.483 -6.207 0.000) 8.282 9.708 ( 6.207 -5.483 0.000) 8.282 10.498 ( -3.027 -1.451 0.000) 3.356 10.498 ( 1.451 3.027 0.000) 3.356 11.777 ( 5.838 -10.575 0.000) 12.080 11.777 ( 10.575 -5.838 0.000) 12.080 13.184 ( -6.929 -12.349 0.000) 14.160 13.184 ( 12.349 6.929 0.000) 14.160 13.883 ( -30.008 7.877 0.000) 31.025 13.883 ( -7.877 30.008 -0.000) 31.025 18.019 ( -0.288 -4.474 0.000) 4.484 18.019 ( 4.474 0.288 0.000) 4.484 ======================= Grid point 256 (107/147) ======================= q-point: (-0.43 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.000 -16.951 -5.116) 17.706 2.609 ( 0.000 -15.510 -11.802) 19.490 3.878 ( 0.000 -4.177 16.548) 17.067 4.207 ( 0.000 -16.514 -28.606) 33.030 4.287 ( 0.000 -9.574 4.636) 10.638 4.825 ( 0.000 -6.651 8.991) 11.184 5.450 ( 0.000 -8.463 -9.257) 12.542 6.172 ( 0.000 -14.778 10.329) 18.030 6.358 ( 0.000 -6.844 2.020) 7.136 6.657 ( 0.000 -4.066 -1.677) 4.399 7.024 ( 0.000 -21.282 8.460) 22.902 7.351 ( 0.000 -15.686 24.906) 29.434 9.130 ( 0.000 -1.379 4.837) 5.030 9.287 ( 0.000 -4.169 5.630) 7.006 10.349 ( -0.000 12.026 -12.495) 17.342 10.419 ( 0.000 0.203 -3.992) 3.997 10.692 ( -0.000 6.319 -7.802) 10.040 12.152 ( -0.000 3.800 -9.781) 10.494 12.887 ( -0.000 12.240 2.719) 12.539 13.883 ( -0.000 17.316 -0.676) 17.329 14.549 ( -0.000 0.370 3.844) 3.861 16.460 ( -0.000 1.161 -1.962) 2.279 16.603 ( 0.000 -9.712 -2.192) 9.956 17.906 ( 0.000 -11.882 16.121) 20.027 ======================= Grid point 257 (108/147) ======================= q-point: (-0.43 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 2.974 -4.327 -8.706) 10.167 2.389 ( 9.234 -15.485 -20.747) 27.486 3.589 ( 6.012 -23.061 -12.134) 26.743 3.996 ( -1.176 -1.614 18.818) 18.924 4.311 ( 16.755 -9.295 -7.507) 20.579 4.618 ( 1.017 -13.415 -8.237) 15.775 5.513 ( 3.059 7.542 -0.463) 8.152 5.918 ( 0.287 -9.165 20.447) 22.409 6.113 ( -9.726 -1.807 1.696) 10.037 6.250 ( -15.788 -5.235 4.712) 17.287 6.987 ( 20.360 -17.249 4.120) 27.001 7.205 ( 14.759 -16.882 21.709) 31.211 9.105 ( 0.261 -1.319 3.978) 4.199 9.246 ( 4.454 -5.074 7.431) 10.040 10.426 ( -1.124 3.407 -5.748) 6.776 10.475 ( 1.631 -1.029 -5.475) 5.805 10.895 ( -2.303 11.167 -12.686) 17.056 12.182 ( 0.391 -0.343 -1.321) 1.420 13.272 ( 1.084 25.134 -5.385) 25.727 13.861 ( -28.594 7.772 0.515) 29.636 14.771 ( 8.838 13.075 -2.989) 16.063 15.900 ( -25.928 -3.373 4.243) 26.489 16.847 ( 16.816 -7.786 -4.141) 18.988 17.732 ( 16.255 -21.428 18.294) 32.527 ======================= Grid point 280 (109/147) ======================= q-point: (-0.61 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 0.000 -11.749 -12.274) 16.991 3.065 ( 0.000 -0.888 -0.775) 1.179 3.372 ( -0.000 -4.165 33.543) 33.801 4.346 ( -0.000 9.621 -5.344) 11.006 4.573 ( 0.000 -6.693 0.127) 6.694 5.703 ( 0.000 -15.579 -31.345) 35.003 6.236 ( 0.000 -6.823 -3.403) 7.625 6.527 ( 0.000 -9.700 4.977) 10.902 6.553 ( 0.000 -3.792 0.648) 3.847 6.797 ( 0.000 -1.373 -0.628) 1.510 7.403 ( 0.000 -12.941 20.253) 24.034 7.591 ( 0.000 -13.265 6.220) 14.651 9.156 ( 0.000 -3.204 1.221) 3.429 9.330 ( 0.000 -2.571 1.263) 2.865 10.215 ( -0.000 8.278 -11.678) 14.314 10.442 ( -0.000 1.758 -1.263) 2.164 10.557 ( -0.000 7.231 -0.943) 7.292 12.031 ( -0.000 14.511 -8.739) 16.940 12.505 ( 0.000 -3.718 13.095) 13.613 13.565 ( -0.000 0.337 -2.021) 2.049 14.516 ( 0.000 -1.615 1.108) 1.958 16.433 ( -0.000 1.503 -0.513) 1.588 16.842 ( -0.000 0.629 -0.687) 0.932 17.990 ( 0.000 -7.958 3.075) 8.531 ======================= Grid point 281 (110/147) ======================= q-point: (-0.61 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -1.374 -14.555 -11.677) 18.711 3.047 ( 3.072 -5.457 14.548) 15.839 3.353 ( 8.271 -4.001 13.178) 16.065 4.412 ( 0.781 -11.282 -0.723) 11.332 4.620 ( 8.133 8.431 -3.640) 12.267 5.385 ( 3.398 -17.922 -24.266) 30.357 5.898 ( -10.291 -12.610 -5.804) 17.281 6.197 ( -11.258 -8.758 4.001) 14.814 6.317 ( -11.266 -8.712 0.194) 14.243 6.415 ( -19.386 -9.987 9.007) 23.594 7.396 ( 17.718 -13.556 11.843) 25.258 7.518 ( 18.674 -14.936 7.890) 25.181 9.163 ( 6.535 -3.937 1.155) 7.716 9.316 ( 4.548 -4.077 3.025) 6.816 10.315 ( -5.405 10.090 -12.083) 16.644 10.544 ( 4.831 2.521 -0.572) 5.479 10.834 ( 10.894 5.941 -7.092) 14.292 12.286 ( 0.006 -3.538 1.173) 3.728 12.449 ( -0.302 14.048 6.069) 15.306 13.622 ( -3.761 5.357 -2.178) 6.898 14.394 ( -9.009 3.794 1.497) 9.890 15.963 ( -34.760 -0.096 -0.229) 34.761 17.181 ( 21.912 -2.682 -3.467) 22.347 17.914 ( 7.176 -7.709 7.823) 13.120 ======================= Grid point 282 (111/147) ======================= q-point: (-0.61 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 4.552 -11.674 -10.419) 16.296 2.989 ( 1.379 -3.602 32.956) 33.181 3.520 ( 14.708 -4.848 -12.391) 19.833 4.145 ( 3.143 -16.839 -1.460) 17.192 4.919 ( 7.992 2.965 -12.362) 15.016 5.250 ( 11.919 -12.209 -9.094) 19.334 5.544 ( -7.274 -1.280 -1.779) 7.597 5.858 ( -17.674 0.179 4.438) 18.224 5.921 ( 0.050 -13.684 8.946) 16.349 5.956 ( -6.662 -6.008 -0.277) 8.975 7.456 ( 15.858 -14.118 8.820) 22.991 7.597 ( 19.337 -16.727 8.508) 26.947 9.206 ( 7.286 -6.030 -0.531) 9.472 9.331 ( 7.304 -6.644 4.961) 11.051 10.412 ( -4.402 8.335 -11.503) 14.872 10.641 ( 3.764 -1.442 -0.270) 4.039 11.110 ( 6.891 2.577 -13.250) 15.155 12.092 ( -4.338 -3.966 16.922) 17.914 12.875 ( 3.490 19.627 -4.666) 20.473 13.432 ( -14.853 -4.173 -1.031) 15.463 14.565 ( -1.064 22.262 -2.643) 22.444 15.277 ( -33.237 0.207 2.709) 33.348 17.436 ( 14.083 -7.403 -7.367) 17.533 17.933 ( 10.535 -9.250 12.959) 19.091 ======================= Grid point 292 (112/147) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 0.000 -28.362) 28.362 1.366 ( 0.000 0.000 -28.362) 28.362 1.681 ( 0.000 0.000 -35.003) 35.003 4.054 ( -0.000 -0.000 5.703) 5.703 4.054 ( -0.000 -0.000 5.703) 5.703 4.178 ( 0.000 0.000 -10.012) 10.012 6.171 ( -0.000 -0.000 3.510) 3.510 6.171 ( -0.000 -0.000 3.510) 3.510 6.426 ( -0.000 -0.000 22.675) 22.675 6.450 ( 0.000 0.000 -2.769) 2.769 6.450 ( 0.000 0.000 -2.769) 2.769 6.777 ( -0.000 -0.000 42.469) 42.469 9.246 ( -0.000 -0.000 7.707) 7.707 9.246 ( -0.000 -0.000 7.707) 7.707 10.303 ( 0.000 0.000 -6.244) 6.244 10.303 ( 0.000 0.000 -6.244) 6.244 11.153 ( 0.000 0.000 -4.941) 4.941 12.186 ( 0.000 0.000 -3.963) 3.963 14.567 ( 0.000 0.000 -5.519) 5.519 14.682 ( -0.000 -0.000 5.182) 5.182 14.682 ( -0.000 -0.000 5.182) 5.182 16.070 ( -0.000 -0.000 6.203) 6.203 16.439 ( 0.000 0.000 -2.875) 2.875 16.439 ( 0.000 0.000 -2.875) 2.875 ======================= Grid point 297 (113/147) ======================= q-point: (-0.20 -0.20 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.310 ( 5.078 5.078 -30.296) 31.135 3.469 ( 2.373 2.373 -28.502) 28.699 3.939 ( 7.881 7.881 26.592) 28.834 4.261 ( -9.015 -9.015 -0.438) 12.756 4.326 ( -8.268 -8.268 13.142) 17.591 4.564 ( -5.975 -5.975 23.649) 25.113 5.610 ( 4.124 4.124 2.367) 6.294 5.619 ( 1.826 1.826 -5.837) 6.383 5.881 ( 0.545 0.545 2.609) 2.721 5.950 ( -5.352 -5.352 4.780) 8.952 8.905 ( 4.047 4.047 -14.728) 15.801 9.085 ( 1.875 1.875 -8.616) 9.015 9.536 ( 4.319 4.319 7.030) 9.312 9.812 ( -1.580 -1.580 1.521) 2.703 10.173 ( 10.476 10.476 -0.047) 14.816 10.774 ( -5.705 -5.705 2.884) 8.568 12.172 ( 10.789 10.789 10.457) 18.497 12.227 ( 4.415 4.415 -0.363) 6.254 12.422 ( 5.934 5.934 -10.416) 13.376 13.221 ( -14.672 -14.672 1.282) 20.789 13.447 ( -4.703 -4.703 -6.500) 9.300 13.594 ( -7.198 -7.198 6.514) 12.086 17.858 ( 4.278 4.278 -1.542) 6.243 18.275 ( -6.895 -6.895 2.453) 10.055 ======================= Grid point 298 (114/147) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.449 ( -1.847 -1.847 -33.597) 33.698 3.449 ( 1.847 1.847 -33.597) 33.698 4.105 ( -1.707 -1.707 7.849) 8.212 4.105 ( 1.707 1.707 7.849) 8.212 4.276 ( -8.174 -8.174 28.401) 30.664 4.276 ( 8.174 8.174 28.401) 30.664 5.690 ( -1.292 -1.292 -0.384) 1.867 5.690 ( 1.292 1.292 -0.384) 1.867 5.857 ( -0.984 -0.984 1.622) 2.138 5.857 ( 0.984 0.984 1.622) 2.138 9.045 ( -2.890 -2.890 -15.344) 15.879 9.045 ( 2.890 2.890 -15.344) 15.879 9.707 ( -3.740 -3.740 7.105) 8.857 9.707 ( 3.740 3.740 7.105) 8.857 10.514 ( -7.248 -7.248 0.929) 10.292 10.514 ( 7.248 7.248 0.929) 10.292 12.462 ( -1.801 -1.801 2.392) 3.494 12.462 ( 1.801 1.801 2.392) 3.494 12.603 ( -12.015 -12.015 0.175) 16.993 12.603 ( 12.015 12.015 0.175) 16.993 13.432 ( -1.050 -1.050 -1.271) 1.954 13.432 ( 1.050 1.050 -1.271) 1.954 18.036 ( -5.183 -5.183 0.013) 7.331 18.036 ( 5.183 5.183 0.013) 7.331 ======================= Grid point 305 (115/147) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -0.000 11.762 0.000) 11.762 2.787 ( -0.000 14.450 0.000) 14.450 3.060 ( 0.000 -2.377 -0.000) 2.377 4.093 ( -0.000 8.199 0.000) 8.199 4.686 ( -0.000 1.526 0.000) 1.526 5.748 ( -0.000 28.500 0.000) 28.500 6.370 ( -0.000 8.635 0.000) 8.635 6.586 ( -0.000 1.610 0.000) 1.610 6.767 ( -0.000 3.311 0.000) 3.311 7.018 ( 0.000 -16.657 -0.000) 16.657 7.291 ( -0.000 4.101 0.000) 4.101 7.981 ( 0.000 -14.006 -0.000) 14.006 9.285 ( 0.000 -3.482 -0.000) 3.482 9.473 ( 0.000 -4.908 -0.000) 4.908 10.079 ( -0.000 5.997 0.000) 5.997 10.343 ( -0.000 3.627 0.000) 3.627 10.454 ( 0.000 -5.387 -0.000) 5.387 11.654 ( -0.000 12.933 0.000) 12.933 12.265 ( -0.000 6.560 0.000) 6.560 13.845 ( 0.000 -10.258 -0.000) 10.258 14.607 ( 0.000 -3.119 -0.000) 3.119 16.385 ( -0.000 0.999 0.000) 0.999 16.698 ( -0.000 4.701 0.000) 4.701 18.418 ( 0.000 -13.483 -0.000) 13.483 ======================= Grid point 306 (116/147) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( -13.612 -0.198 0.000) 13.613 2.680 ( -1.471 1.479 -0.000) 2.086 3.424 ( 24.539 0.375 -0.000) 24.542 4.296 ( 4.719 9.989 -0.000) 11.048 4.744 ( 6.656 -4.393 0.000) 7.975 6.017 ( -13.792 8.544 -0.000) 16.224 6.351 ( -14.003 -2.010 0.000) 14.146 6.392 ( -22.783 -0.569 0.000) 22.790 6.439 ( -12.991 1.882 0.000) 13.126 6.674 ( -2.121 -17.368 0.000) 17.497 7.632 ( 22.671 -4.043 -0.000) 23.029 7.854 ( 9.688 -10.078 0.000) 13.979 9.266 ( 4.917 -1.393 -0.000) 5.111 9.427 ( 4.416 -3.790 0.000) 5.820 10.214 ( -7.875 4.612 -0.000) 9.126 10.283 ( 8.226 5.253 -0.000) 9.760 10.733 ( 18.336 2.010 -0.000) 18.446 11.979 ( 8.151 12.307 -0.000) 14.761 12.336 ( -1.479 -0.593 0.000) 1.594 13.625 ( -4.851 -4.355 0.000) 6.520 14.397 ( -14.309 -3.352 0.000) 14.696 15.931 ( -34.333 0.949 0.000) 34.346 17.135 ( 21.192 4.562 -0.000) 21.678 18.228 ( 5.104 -11.993 0.000) 13.034 ======================= Grid point 307 (117/147) ======================= q-point: ( 0.21 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -4.193 -4.772 0.000) 6.353 2.581 ( -2.369 -6.457 0.000) 6.878 3.886 ( 25.100 -2.224 -0.000) 25.198 4.661 ( 10.631 9.524 -0.000) 14.274 4.725 ( 6.675 -9.183 0.000) 11.353 5.628 ( -24.380 -2.581 0.000) 24.516 5.769 ( -29.636 -0.093 0.000) 29.636 6.132 ( -4.415 -8.426 0.000) 9.513 6.222 ( -10.345 -8.748 0.000) 13.548 6.282 ( -5.483 -10.510 0.000) 11.854 7.881 ( 16.832 -9.131 0.000) 19.149 7.898 ( 12.495 -8.939 0.000) 15.363 9.407 ( 10.410 -1.317 -0.000) 10.493 9.487 ( 8.301 -3.612 0.000) 9.053 10.258 ( -1.631 8.565 -0.000) 8.719 10.527 ( 7.011 2.833 -0.000) 7.562 11.138 ( 18.993 1.599 -0.000) 19.060 12.133 ( -8.806 -8.410 0.000) 12.177 12.418 ( 13.145 11.456 -0.000) 17.437 13.567 ( -1.479 2.524 -0.000) 2.926 14.017 ( -19.004 1.200 0.000) 19.041 15.233 ( -39.108 1.261 0.000) 39.128 17.571 ( 15.441 3.639 -0.000) 15.864 18.124 ( 4.875 -9.474 0.000) 10.655 ======================= Grid point 308 (118/147) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 3.896 -3.970 0.000) 5.562 2.405 ( 0.213 -8.137 0.000) 8.140 4.289 ( 23.210 -4.828 -0.000) 23.707 4.562 ( 5.603 -16.045 0.000) 16.995 5.076 ( 0.813 10.759 -0.000) 10.789 5.195 ( -20.049 5.843 0.000) 20.883 5.381 ( -5.739 4.983 -0.000) 7.600 5.750 ( -8.029 -17.801 0.000) 19.528 5.977 ( 2.108 -4.006 0.000) 4.527 6.056 ( -3.810 -5.256 0.000) 6.491 7.956 ( 11.784 -9.798 0.000) 15.325 7.962 ( 12.200 -10.663 0.000) 16.203 9.546 ( 10.097 -5.754 0.000) 11.622 9.563 ( 8.969 -6.745 0.000) 11.222 10.438 ( 1.481 9.044 -0.000) 9.164 10.594 ( -2.454 -1.035 0.000) 2.664 11.494 ( 15.564 0.771 -0.000) 15.584 11.793 ( -5.315 -10.933 0.000) 12.156 12.901 ( 14.260 10.970 -0.000) 17.991 13.366 ( -9.455 -12.388 0.000) 15.584 14.024 ( -7.855 26.201 -0.000) 27.354 14.537 ( -36.356 3.317 0.000) 36.507 17.863 ( 10.147 1.323 -0.000) 10.233 18.027 ( 1.913 -8.082 0.000) 8.305 ======================= Grid point 319 (119/147) ======================= q-point: (-0.38 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 0.000 0.671 -15.458) 15.472 2.298 ( 0.000 -16.078 -16.444) 22.998 3.530 ( 0.000 -30.490 -14.755) 33.873 4.039 ( 0.000 -2.815 2.816) 3.982 4.106 ( 0.000 -8.822 5.985) 10.661 4.608 ( 0.000 -11.901 -7.104) 13.859 5.478 ( -0.000 8.593 3.239) 9.183 5.918 ( 0.000 -10.444 20.737) 23.219 6.230 ( 0.000 -6.116 2.536) 6.621 6.581 ( 0.000 -3.584 -1.989) 4.099 6.623 ( 0.000 -19.833 10.348) 22.370 7.033 ( 0.000 -17.256 20.614) 26.883 9.108 ( 0.000 -0.902 5.659) 5.730 9.198 ( 0.000 -4.736 6.193) 7.797 10.423 ( 0.000 0.204 -4.638) 4.643 10.465 ( 0.000 0.646 -5.627) 5.664 10.924 ( -0.000 15.960 -12.934) 20.543 12.179 ( 0.000 -0.024 -0.973) 0.973 13.262 ( -0.000 27.447 -5.154) 27.927 14.275 ( -0.000 22.369 -5.477) 23.029 14.557 ( -0.000 0.427 4.574) 4.594 16.372 ( 0.000 -14.159 1.734) 14.265 16.481 ( -0.000 0.955 -2.341) 2.528 17.551 ( 0.000 -25.629 16.447) 30.452 ======================= Grid point 320 (120/147) ======================= q-point: (-0.38 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -9.460 9.460 -17.851) 22.308 2.131 ( 10.250 -10.250 -22.976) 27.167 3.128 ( 22.284 -22.284 -20.932) 37.833 3.960 ( 1.664 -1.664 15.526) 15.703 4.100 ( 10.449 -10.449 1.199) 14.826 4.476 ( 2.953 -2.953 -12.790) 13.455 5.660 ( -5.749 5.749 2.228) 8.430 5.804 ( 2.306 -2.306 36.438) 36.584 6.130 ( -2.662 2.662 2.606) 4.579 6.188 ( -0.428 0.428 4.239) 4.282 6.696 ( 12.690 -12.690 1.238) 17.989 6.881 ( 15.740 -15.740 16.401) 27.649 9.091 ( 0.143 -0.143 5.052) 5.056 9.161 ( 3.536 -3.536 7.092) 8.677 10.445 ( 1.073 -1.073 -5.194) 5.411 10.447 ( 0.613 -0.613 -4.562) 4.644 11.105 ( -8.522 8.522 -11.044) 16.347 12.176 ( 0.176 -0.176 2.763) 2.775 13.809 ( -22.154 22.154 -10.318) 32.986 14.038 ( -17.801 17.801 4.218) 25.525 14.942 ( 0.803 -0.803 -7.906) 7.987 15.887 ( -5.810 5.810 8.742) 11.997 16.692 ( 9.194 -9.194 -3.697) 13.518 17.239 ( 26.731 -26.731 14.631) 40.536 ======================= Grid point 343 (121/147) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.000 -14.736 -15.701) 21.533 2.988 ( 0.000 -6.858 -3.571) 7.732 3.293 ( -0.000 -3.323 35.222) 35.378 4.410 ( 0.000 -9.969 1.449) 10.073 4.533 ( -0.000 9.506 -4.367) 10.461 5.350 ( 0.000 -21.360 -27.331) 34.688 5.989 ( 0.000 -17.164 -8.142) 18.997 6.292 ( 0.000 -15.355 10.343) 18.513 6.455 ( 0.000 -6.234 0.931) 6.303 6.754 ( 0.000 -3.031 -0.836) 3.144 7.103 ( 0.000 -17.804 18.651) 25.785 7.308 ( 0.000 -15.550 6.461) 16.838 9.096 ( 0.000 -2.913 2.095) 3.588 9.273 ( 0.000 -3.627 2.479) 4.393 10.402 ( -0.000 9.995 -10.624) 14.586 10.470 ( -0.000 1.208 -1.918) 2.267 10.717 ( -0.000 9.683 -7.089) 12.000 12.266 ( -0.000 4.061 -6.157) 7.376 12.472 ( -0.000 6.706 12.998) 14.626 13.658 ( -0.000 9.800 -2.048) 10.012 14.491 ( 0.000 -0.966 1.858) 2.094 16.464 ( -0.000 1.653 -0.885) 1.876 16.807 ( 0.000 -4.707 -2.158) 5.178 17.837 ( 0.000 -8.618 6.942) 11.066 ======================= Grid point 344 (122/147) ======================= q-point: (-0.57 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -1.985 -10.255 -17.606) 20.471 2.904 ( 7.006 -9.396 5.783) 13.069 3.312 ( 6.031 0.266 20.251) 21.132 4.152 ( -3.118 -15.414 0.312) 15.729 4.769 ( 6.523 6.268 -8.115) 12.153 5.007 ( 11.768 -21.196 -16.993) 29.606 5.617 ( -1.428 -15.394 -4.999) 16.248 5.934 ( -0.913 -18.428 12.609) 22.347 6.158 ( -13.219 -6.003 0.913) 14.547 6.266 ( -22.592 -6.010 4.616) 23.830 7.129 ( 18.755 -13.905 9.119) 25.065 7.221 ( 18.074 -15.625 6.264) 24.699 9.091 ( 4.443 -3.330 1.623) 5.785 9.223 ( 3.665 -5.459 3.890) 7.640 10.470 ( -1.873 5.115 -5.986) 8.093 10.574 ( 2.978 0.661 -2.614) 4.017 10.997 ( 4.400 11.091 -14.537) 18.807 12.163 ( -2.560 -6.778 9.866) 12.240 12.813 ( 2.349 22.179 0.878) 22.320 13.757 ( -16.565 7.778 -2.608) 18.485 14.535 ( 3.592 11.663 0.336) 12.208 15.935 ( -34.185 -3.324 0.411) 34.348 17.090 ( 22.176 -6.628 -4.548) 23.588 17.728 ( 9.261 -12.426 10.743) 18.857 ======================= Grid point 345 (123/147) ======================= q-point: (-0.57 -0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 2.338 -2.338 -17.400) 17.712 2.881 ( 7.966 -7.966 16.606) 20.067 3.463 ( 1.942 -1.942 0.979) 2.915 3.853 ( 11.070 -11.070 1.354) 15.713 4.912 ( 3.256 -3.256 -15.389) 16.063 4.958 ( 18.145 -18.145 -11.853) 28.267 5.547 ( 1.398 -1.398 5.988) 6.306 5.594 ( 12.550 -12.550 15.406) 23.502 5.944 ( -4.944 4.944 0.252) 6.996 5.967 ( -7.167 7.167 1.695) 10.276 7.174 ( 15.063 -15.063 7.900) 22.720 7.259 ( 18.168 -18.168 6.053) 26.396 9.106 ( 4.324 -4.324 0.278) 6.121 9.205 ( 5.968 -5.968 5.244) 9.937 10.516 ( -2.470 2.470 -5.909) 6.864 10.600 ( 2.504 -2.504 -1.638) 3.902 11.175 ( -3.498 3.498 -18.335) 18.991 12.046 ( 0.760 -0.760 15.675) 15.711 13.282 ( -15.637 15.637 -2.064) 22.210 13.398 ( -7.916 7.916 -0.630) 11.212 14.947 ( -10.067 10.067 -9.024) 16.856 15.340 ( -12.695 12.695 8.188) 19.733 17.248 ( 12.250 -12.250 -7.461) 18.862 17.699 ( 14.764 -14.764 14.035) 25.158 ======================= Grid point 367 (124/147) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( -0.000 2.086 0.000) 2.086 2.963 ( 0.000 -7.272 -0.000) 7.272 2.996 ( -0.000 7.341 0.000) 7.341 4.253 ( -0.000 8.518 0.000) 8.518 4.673 ( 0.000 -2.958 -0.000) 2.958 6.152 ( -0.000 12.740 0.000) 12.740 6.420 ( 0.000 -3.460 -0.000) 3.460 6.593 ( 0.000 -1.022 -0.000) 1.022 6.688 ( 0.000 -17.349 -0.000) 17.349 6.808 ( -0.000 0.955 0.000) 0.955 7.289 ( 0.000 -4.310 -0.000) 4.310 7.744 ( 0.000 -11.411 -0.000) 11.411 9.215 ( 0.000 -3.772 -0.000) 3.772 9.384 ( 0.000 -4.044 -0.000) 4.044 10.201 ( -0.000 7.054 0.000) 7.054 10.407 ( -0.000 2.994 0.000) 2.994 10.438 ( -0.000 3.474 0.000) 3.474 11.898 ( -0.000 12.473 0.000) 12.473 12.347 ( -0.000 1.854 0.000) 1.854 13.669 ( 0.000 -7.375 -0.000) 7.375 14.550 ( 0.000 -2.733 -0.000) 2.733 16.408 ( -0.000 1.432 0.000) 1.432 16.787 ( -0.000 4.291 0.000) 4.291 18.171 ( 0.000 -12.014 -0.000) 12.014 ======================= Grid point 368 (125/147) ======================= q-point: ( 0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -12.646 -5.510 0.000) 13.794 2.623 ( -1.795 -6.977 0.000) 7.204 3.408 ( 23.911 -2.174 -0.000) 24.010 4.485 ( 6.579 9.683 -0.000) 11.707 4.618 ( 4.404 -8.640 0.000) 9.698 6.046 ( -17.493 -3.668 0.000) 17.874 6.209 ( -3.235 -12.847 0.000) 13.248 6.334 ( -2.810 -17.820 0.000) 18.040 6.360 ( -30.457 -2.416 0.000) 30.552 6.443 ( -9.033 -2.950 0.000) 9.503 7.501 ( 22.308 -9.099 0.000) 24.093 7.650 ( 12.053 -11.627 0.000) 16.747 9.223 ( 7.796 -3.174 0.000) 8.418 9.360 ( 4.587 -3.449 0.000) 5.739 10.333 ( -6.171 7.264 -0.000) 9.531 10.404 ( 4.983 7.089 -0.000) 8.665 10.797 ( 15.975 5.019 -0.000) 16.745 12.215 ( 7.561 12.563 -0.000) 14.663 12.277 ( -5.454 -5.315 0.000) 7.615 13.584 ( -0.487 0.441 -0.000) 0.657 14.354 ( -14.380 -0.852 0.000) 14.405 15.954 ( -35.051 1.153 0.000) 35.070 17.208 ( 22.079 2.658 -0.000) 22.238 18.016 ( 5.388 -10.195 0.000) 11.531 ======================= Grid point 369 (126/147) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( -3.533 -5.002 0.000) 6.124 2.416 ( -1.202 -9.739 0.000) 9.813 3.818 ( 25.335 -4.570 -0.000) 25.744 4.469 ( 3.974 -15.330 0.000) 15.837 4.871 ( 12.781 10.168 -0.000) 16.332 5.591 ( -20.250 -1.021 0.000) 20.276 5.751 ( -23.679 -3.102 0.000) 23.881 5.886 ( -6.066 -18.953 0.000) 19.901 5.941 ( 0.195 -9.394 0.000) 9.396 6.157 ( -6.753 -9.107 0.000) 11.338 7.678 ( 17.348 -11.863 0.000) 21.016 7.697 ( 14.969 -12.001 0.000) 19.185 9.337 ( 11.064 -5.459 0.000) 12.338 9.397 ( 7.699 -5.884 0.000) 9.690 10.433 ( -0.752 8.798 -0.000) 8.830 10.588 ( 2.422 2.915 -0.000) 3.791 11.198 ( 14.740 5.464 -0.000) 15.720 11.961 ( -10.609 -9.355 0.000) 14.145 12.651 ( 11.429 13.184 -0.000) 17.448 13.535 ( -7.685 -4.689 0.000) 9.002 14.191 ( -9.668 16.222 -0.000) 18.885 15.256 ( -37.859 0.743 0.000) 37.866 17.610 ( 16.522 0.110 -0.000) 16.523 17.948 ( 5.980 -9.411 0.000) 11.150 ======================= Grid point 371 (127/147) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 3.468 -3.702 0.000) 5.073 2.265 ( 3.702 -3.468 0.000) 5.073 4.190 ( 8.180 -18.709 0.000) 20.419 4.190 ( 18.709 -8.180 0.000) 20.419 5.306 ( -10.328 -1.577 0.000) 10.447 5.306 ( 1.577 10.328 0.000) 10.447 5.478 ( -3.731 -0.084 0.000) 3.732 5.478 ( 0.084 3.731 0.000) 3.732 5.921 ( 1.362 -8.004 0.000) 8.119 5.921 ( 8.004 -1.362 -0.000) 8.119 7.729 ( 13.751 -13.752 0.000) 19.447 7.729 ( 13.752 -13.751 0.000) 19.447 9.405 ( 8.492 -8.838 0.000) 12.256 9.405 ( 8.838 -8.492 0.000) 12.256 10.581 ( -2.871 1.285 0.000) 3.145 10.581 ( -1.285 2.871 0.000) 3.145 11.575 ( -2.745 -6.056 0.000) 6.649 11.575 ( 6.056 2.745 0.000) 6.649 13.135 ( -11.241 -8.813 0.000) 14.283 13.135 ( 8.813 11.241 0.000) 14.283 14.590 ( -30.816 3.388 0.000) 31.002 14.590 ( -3.388 30.816 -0.000) 31.002 17.845 ( 5.909 -8.870 0.000) 10.658 17.845 ( 8.870 -5.909 0.000) 10.658 ======================= Grid point 382 (128/147) ======================= q-point: (-0.34 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.000 20.653 -22.981) 30.898 2.029 ( 0.000 -10.845 -20.582) 23.265 2.876 ( 0.000 -34.818 -25.426) 43.113 3.965 ( 0.000 -5.393 6.864) 8.729 3.968 ( 0.000 -4.673 9.100) 10.230 4.453 ( 0.000 -4.204 -12.316) 13.014 5.705 ( -0.000 13.482 14.524) 19.817 5.799 ( -0.000 -1.842 32.460) 32.513 6.135 ( 0.000 -3.594 2.874) 4.602 6.285 ( 0.000 -14.783 10.075) 17.890 6.525 ( 0.000 -2.082 -2.173) 3.009 6.702 ( 0.000 -16.322 9.895) 19.087 9.095 ( -0.000 -0.424 6.119) 6.134 9.121 ( 0.000 -2.972 6.260) 6.930 10.427 ( 0.000 0.141 -5.000) 5.002 10.446 ( 0.000 -1.571 -4.964) 5.206 11.188 ( -0.000 9.877 -9.246) 13.530 12.175 ( -0.000 -0.185 3.865) 3.870 13.942 ( -0.000 41.343 -3.768) 41.514 14.564 ( -0.000 0.276 5.009) 5.016 14.677 ( -0.000 16.540 -10.966) 19.845 16.078 ( 0.000 -15.190 8.609) 17.460 16.495 ( -0.000 0.538 -2.569) 2.625 16.943 ( 0.000 -34.843 7.874) 35.721 ======================= Grid point 406 (129/147) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.000 -8.984 -21.075) 22.910 2.813 ( 0.000 -10.950 -6.683) 12.828 3.262 ( -0.000 0.274 35.259) 35.260 4.201 ( 0.000 -11.435 2.968) 11.814 4.700 ( -0.000 7.593 -5.081) 9.136 4.876 ( 0.000 -27.909 -23.323) 36.372 5.629 ( 0.000 -19.540 -5.900) 20.411 5.944 ( 0.000 -19.818 13.681) 24.081 6.322 ( 0.000 -7.336 1.231) 7.439 6.687 ( 0.000 -3.773 -1.017) 3.908 6.743 ( 0.000 -18.978 13.654) 23.379 7.018 ( 0.000 -14.094 6.991) 15.733 9.046 ( 0.000 -2.244 2.725) 3.530 9.189 ( 0.000 -4.995 3.237) 5.952 10.490 ( -0.000 0.858 -2.380) 2.530 10.540 ( -0.000 3.660 -4.856) 6.081 10.953 ( -0.000 14.816 -14.993) 21.078 12.187 ( 0.000 -6.932 6.745) 9.672 12.791 ( -0.000 22.130 2.588) 22.280 13.950 ( -0.000 20.351 -3.651) 20.676 14.478 ( 0.000 -0.428 2.451) 2.488 16.495 ( -0.000 1.562 -1.175) 1.954 16.649 ( 0.000 -12.063 -1.829) 12.201 17.631 ( 0.000 -13.598 8.991) 16.301 ======================= Grid point 407 (130/147) ======================= q-point: (-0.53 -0.28 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -5.793 2.883 -22.376) 23.293 2.701 ( 9.545 -11.064 -2.543) 14.832 3.372 ( 6.742 5.822 20.454) 22.310 3.827 ( -7.780 -18.106 0.372) 19.710 4.575 ( 20.141 -22.429 -15.238) 33.777 4.840 ( 3.652 -0.403 -11.986) 12.536 5.336 ( 9.083 -14.315 13.003) 21.366 5.593 ( -1.336 -13.516 12.969) 18.780 6.086 ( -8.142 -1.612 0.867) 8.345 6.170 ( -13.675 -3.937 2.767) 14.497 6.875 ( 16.665 -12.103 5.392) 21.291 6.929 ( 14.169 -14.412 4.687) 20.747 9.039 ( 2.655 -2.138 2.062) 3.984 9.118 ( 2.905 -5.171 4.243) 7.292 10.521 ( 1.279 1.007 -3.025) 3.435 10.566 ( 0.792 -1.438 -2.813) 3.258 11.223 ( -1.444 10.921 -16.866) 20.145 12.053 ( -0.967 -4.245 12.079) 12.839 13.310 ( 1.027 29.889 -0.281) 29.908 13.886 ( -30.101 5.153 -1.327) 30.568 14.853 ( 15.007 20.513 -3.900) 25.714 15.817 ( -30.775 -9.243 3.178) 32.290 16.941 ( 20.717 -8.323 -4.373) 22.751 17.418 ( 12.153 -19.909 10.829) 25.716 ======================= Grid point 430 (131/147) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 0.000 -7.123 -0.000) 7.123 2.805 ( 0.000 -8.483 -0.000) 8.483 3.071 ( -0.000 0.630 0.000) 0.630 4.421 ( -0.000 8.901 0.000) 8.901 4.573 ( 0.000 -7.377 -0.000) 7.377 6.226 ( 0.000 -5.443 -0.000) 5.443 6.242 ( 0.000 -14.869 -0.000) 14.869 6.364 ( 0.000 -15.565 -0.000) 15.565 6.545 ( 0.000 -3.942 -0.000) 3.942 6.804 ( 0.000 -1.253 -0.000) 1.253 7.138 ( 0.000 -10.910 -0.000) 10.910 7.513 ( 0.000 -13.247 -0.000) 13.247 9.142 ( 0.000 -3.773 -0.000) 3.773 9.316 ( 0.000 -3.282 -0.000) 3.282 10.354 ( -0.000 8.568 0.000) 8.568 10.457 ( -0.000 2.187 0.000) 2.187 10.577 ( -0.000 10.761 0.000) 10.761 12.140 ( -0.000 13.009 0.000) 13.009 12.330 ( 0.000 -3.659 -0.000) 3.659 13.589 ( 0.000 -0.267 -0.000) 0.267 14.503 ( 0.000 -2.087 -0.000) 2.087 16.439 ( -0.000 1.740 0.000) 1.740 16.849 ( -0.000 1.721 0.000) 1.721 17.957 ( 0.000 -10.396 -0.000) 10.396 ======================= Grid point 431 (132/147) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -1.135 -10.888 0.000) 10.947 2.466 ( -12.013 -5.176 0.000) 13.081 3.339 ( 23.555 -4.750 -0.000) 24.029 4.412 ( 1.886 -12.552 0.000) 12.692 4.668 ( 7.722 9.118 -0.000) 11.948 5.877 ( 1.337 -21.146 0.000) 21.188 5.904 ( -9.298 -11.922 0.000) 15.119 5.997 ( -6.802 -16.490 0.000) 17.838 6.299 ( -27.453 -3.819 0.000) 27.717 6.316 ( -9.551 -9.458 0.000) 13.441 7.298 ( 22.078 -11.679 0.000) 24.977 7.403 ( 14.508 -13.942 0.000) 20.121 9.150 ( 7.554 -4.163 0.000) 8.625 9.283 ( 3.940 -4.731 0.000) 6.157 10.463 ( -2.139 5.401 -0.000) 5.809 10.533 ( 2.585 5.595 -0.000) 6.163 10.950 ( 10.332 11.412 -0.000) 15.395 12.143 ( -7.242 -8.284 0.000) 11.003 12.476 ( 6.409 15.140 -0.000) 16.440 13.647 ( -3.841 5.927 -0.000) 7.063 14.378 ( -8.615 3.863 -0.000) 9.442 15.966 ( -35.255 -0.183 0.000) 35.255 17.224 ( 23.436 -1.298 -0.000) 23.472 17.824 ( 5.916 -10.303 0.000) 11.880 ======================= Grid point 433 (133/147) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -3.222 -2.566 0.000) 4.119 2.249 ( 0.068 -6.466 0.000) 6.466 3.730 ( 25.196 -3.814 -0.000) 25.483 4.128 ( 1.325 -20.113 0.000) 20.157 5.055 ( 14.215 8.726 -0.000) 16.679 5.525 ( -7.247 -17.857 0.000) 19.272 5.567 ( -5.986 -4.321 0.000) 7.383 5.579 ( 2.866 -12.887 0.000) 13.202 5.873 ( -10.315 1.387 0.000) 10.408 5.955 ( -5.743 -8.863 0.000) 10.561 7.428 ( 17.413 -14.095 0.000) 22.403 7.440 ( 16.121 -14.549 0.000) 21.715 9.222 ( 9.195 -5.888 0.000) 10.919 9.266 ( 6.072 -7.423 0.000) 9.590 10.560 ( 1.425 4.033 -0.000) 4.278 10.619 ( 0.192 0.168 -0.000) 0.256 11.369 ( 9.569 12.146 -0.000) 15.462 11.781 ( -11.778 -9.101 0.000) 14.885 12.944 ( 8.381 17.924 -0.000) 19.787 13.436 ( -17.597 -4.919 0.000) 18.271 14.599 ( 1.300 25.495 -0.000) 25.528 15.246 ( -35.439 -2.224 0.000) 35.508 17.567 ( 17.888 -4.695 -0.000) 18.494 17.740 ( 7.144 -12.762 0.000) 14.626 ======================= Grid point 446 (134/147) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.000 0.000 -22.421) 22.421 1.919 ( 0.000 0.000 -22.421) 22.421 2.385 ( 0.000 0.000 -30.489) 30.489 3.911 ( -0.000 -0.000 7.170) 7.170 3.911 ( -0.000 -0.000 7.170) 7.170 4.418 ( 0.000 0.000 -11.581) 11.581 5.786 ( -0.000 -0.000 47.349) 47.349 5.914 ( -0.000 -0.000 23.488) 23.488 6.099 ( -0.000 -0.000 2.990) 2.990 6.099 ( -0.000 -0.000 2.990) 2.990 6.505 ( 0.000 0.000 -2.232) 2.232 6.505 ( 0.000 0.000 -2.232) 2.232 9.091 ( -0.000 -0.000 6.266) 6.266 9.091 ( -0.000 -0.000 6.266) 6.266 10.428 ( 0.000 0.000 -5.115) 5.115 10.428 ( 0.000 0.000 -5.115) 5.115 11.283 ( 0.000 0.000 -7.227) 7.227 12.173 ( -0.000 -0.000 5.239) 5.239 14.567 ( -0.000 -0.000 5.153) 5.153 14.567 ( -0.000 -0.000 5.153) 5.153 14.754 ( 0.000 0.000 -11.645) 11.645 15.901 ( -0.000 -0.000 9.405) 9.405 16.501 ( 0.000 0.000 -2.645) 2.645 16.501 ( 0.000 0.000 -2.645) 2.645 ======================= Grid point 471 (135/147) ======================= q-point: (-0.48 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -0.000 6.582 -24.268) 25.145 2.589 ( 0.000 -11.730 -9.844) 15.313 3.295 ( -0.000 2.381 27.471) 27.574 3.988 ( 0.000 -10.299 4.435) 11.214 4.301 ( 0.000 -30.491 -19.473) 36.179 4.800 ( -0.000 1.679 -10.324) 10.459 5.248 ( 0.000 -19.649 12.805) 23.452 5.606 ( 0.000 -13.131 13.168) 18.596 6.186 ( 0.000 -6.497 1.500) 6.668 6.398 ( 0.000 -16.251 7.924) 18.080 6.616 ( 0.000 -3.384 -1.156) 3.576 6.777 ( 0.000 -10.889 5.208) 12.070 9.011 ( 0.000 -1.432 3.135) 3.446 9.091 ( 0.000 -4.858 3.456) 5.962 10.504 ( -0.000 0.604 -2.677) 2.745 10.559 ( 0.000 -0.894 -2.992) 3.123 11.236 ( -0.000 13.038 -15.155) 19.992 12.065 ( 0.000 -5.177 10.275) 11.505 13.300 ( -0.000 31.152 -0.133) 31.152 14.416 ( -0.000 27.138 -6.010) 27.795 14.473 ( -0.000 -0.100 2.872) 2.874 16.336 ( 0.000 -20.481 1.488) 20.536 16.522 ( -0.000 1.221 -1.380) 1.842 17.297 ( 0.000 -21.233 7.456) 22.504 ======================= Grid point 472 (136/147) ======================= q-point: (-0.48 -0.32 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -12.847 12.847 -22.616) 29.010 2.503 ( 9.012 -9.012 -8.456) 15.294 3.432 ( 11.524 -11.524 -5.566) 17.221 3.582 ( -6.065 6.065 16.382) 18.492 4.167 ( 19.546 -19.546 -9.331) 29.174 4.766 ( 5.971 -5.971 -12.063) 14.725 5.077 ( 10.441 -10.441 27.055) 30.822 5.469 ( 1.381 -1.381 13.879) 14.015 6.086 ( -0.613 0.613 1.068) 1.375 6.123 ( 0.291 -0.291 2.357) 2.392 6.680 ( 9.531 -9.531 0.682) 13.496 6.684 ( 8.667 -8.667 3.347) 12.705 9.007 ( 1.282 -1.282 2.570) 3.145 9.038 ( 2.803 -2.803 4.125) 5.721 10.528 ( 0.545 -0.545 -2.817) 2.920 10.533 ( 0.973 -0.973 -2.779) 3.101 11.376 ( -4.764 4.764 -13.980) 15.519 12.005 ( 1.015 -1.015 12.127) 12.212 13.929 ( -18.761 18.761 -2.275) 26.629 13.974 ( -18.739 18.739 1.766) 26.560 15.159 ( -0.242 0.242 -11.734) 11.739 15.677 ( -4.107 4.107 10.733) 12.204 16.774 ( 10.842 -10.842 -4.006) 15.848 17.004 ( 19.404 -19.404 7.923) 28.563 ======================= Grid point 495 (137/147) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 0.000 -11.337 -0.000) 11.337 2.668 ( 0.000 -4.877 -0.000) 4.877 3.026 ( 0.000 -5.100 -0.000) 5.100 4.395 ( 0.000 -10.848 -0.000) 10.848 4.591 ( -0.000 8.552 0.000) 8.552 5.861 ( 0.000 -24.245 -0.000) 24.245 5.968 ( 0.000 -17.555 -0.000) 17.555 6.087 ( 0.000 -16.516 -0.000) 16.516 6.444 ( 0.000 -6.400 -0.000) 6.400 6.763 ( 0.000 -2.923 -0.000) 2.923 6.890 ( 0.000 -14.434 -0.000) 14.434 7.231 ( 0.000 -15.539 -0.000) 15.539 9.073 ( 0.000 -3.337 -0.000) 3.337 9.246 ( 0.000 -4.225 -0.000) 4.225 10.492 ( -0.000 1.518 0.000) 1.518 10.506 ( -0.000 6.541 0.000) 6.541 10.840 ( -0.000 16.130 0.000) 16.130 12.215 ( 0.000 -7.934 -0.000) 7.934 12.413 ( -0.000 15.928 0.000) 15.928 13.683 ( -0.000 10.503 0.000) 10.503 14.470 ( 0.000 -1.356 -0.000) 1.356 16.474 ( -0.000 1.843 0.000) 1.843 16.832 ( 0.000 -4.103 -0.000) 4.103 17.760 ( 0.000 -10.583 -0.000) 10.583 ======================= Grid point 497 (138/147) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -0.319 -7.331 0.000) 7.338 2.399 ( -13.175 -1.699 0.000) 13.285 3.245 ( 24.633 -4.266 -0.000) 24.999 4.139 ( -1.979 -15.813 0.000) 15.937 4.824 ( 9.166 6.511 -0.000) 11.243 5.430 ( 8.083 -23.988 0.000) 25.313 5.584 ( -1.294 -20.296 0.000) 20.337 5.676 ( -3.381 -18.502 0.000) 18.809 6.146 ( -12.469 -6.588 0.000) 14.102 6.219 ( -21.463 -4.276 0.000) 21.885 7.064 ( 20.279 -12.374 0.000) 23.756 7.129 ( 15.269 -14.165 0.000) 20.828 9.074 ( 5.741 -3.572 0.000) 6.762 9.180 ( 2.859 -5.814 0.000) 6.479 10.531 ( 1.380 2.032 -0.000) 2.457 10.601 ( 1.159 1.407 -0.000) 1.823 11.223 ( 5.393 15.812 -0.000) 16.706 11.974 ( -7.320 -8.964 0.000) 11.573 12.820 ( 4.434 21.286 -0.000) 21.743 13.786 ( -17.376 7.423 -0.000) 18.895 14.534 ( 5.333 13.306 -0.000) 14.334 15.930 ( -35.206 -4.100 0.000) 35.444 17.151 ( 25.300 -6.194 -0.000) 26.047 17.600 ( 6.461 -13.562 0.000) 15.023 ======================= Grid point 499 (139/147) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -1.462 1.234 0.000) 1.913 2.211 ( -1.234 1.462 0.000) 1.913 3.702 ( 1.780 -20.501 0.000) 20.578 3.702 ( 20.501 -1.780 0.000) 20.578 5.180 ( -2.164 -18.304 0.000) 18.432 5.180 ( 18.304 2.164 -0.000) 18.432 5.356 ( 7.970 -15.121 0.000) 17.093 5.356 ( 15.121 -7.970 0.000) 17.093 5.944 ( -6.747 5.721 -0.000) 8.846 5.944 ( -5.721 6.747 -0.000) 8.846 7.145 ( 15.460 -15.585 0.000) 21.952 7.145 ( 15.585 -15.460 0.000) 21.952 9.125 ( 4.655 -6.198 0.000) 7.752 9.125 ( 6.198 -4.655 0.000) 7.752 10.598 ( 0.106 -1.554 0.000) 1.558 10.598 ( 1.554 -0.106 0.000) 1.558 11.621 ( -6.769 -1.533 0.000) 6.940 11.621 ( 1.533 6.769 0.000) 6.940 13.357 ( -24.847 -2.747 0.000) 24.999 13.357 ( 2.747 24.847 -0.000) 24.999 15.150 ( -29.441 -6.451 0.000) 30.140 15.150 ( 6.451 29.441 -0.000) 30.140 17.438 ( 11.029 -16.156 0.000) 19.562 17.438 ( 16.156 -11.029 0.000) 19.562 ======================= Grid point 536 (140/147) ======================= q-point: (-0.44 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -0.000 19.047 -20.964) 28.325 2.393 ( 0.000 -7.854 -12.421) 14.696 3.260 ( 0.000 -10.411 -4.853) 11.487 3.825 ( 0.000 -6.212 5.509) 8.303 3.830 ( 0.000 -13.174 -2.290) 13.372 4.692 ( 0.000 -12.663 -2.540) 12.915 4.978 ( 0.000 -6.237 23.095) 23.922 5.465 ( 0.000 -2.609 15.894) 16.107 6.084 ( 0.000 -3.797 1.682) 4.153 6.143 ( 0.000 -9.689 3.486) 10.297 6.563 ( 0.000 -1.984 -1.241) 2.340 6.608 ( 0.000 -6.426 1.167) 6.531 8.991 ( 0.000 -0.673 3.362) 3.428 9.014 ( 0.000 -2.955 3.453) 4.545 10.513 ( 0.000 0.327 -2.839) 2.858 10.532 ( 0.000 -1.458 -2.850) 3.201 11.418 ( -0.000 5.795 -11.963) 13.293 11.998 ( 0.000 -1.830 11.498) 11.642 13.970 ( -0.000 36.749 0.019) 36.749 14.473 ( -0.000 0.015 3.121) 3.121 14.919 ( -0.000 21.475 -10.253) 23.797 15.890 ( 0.000 -23.297 8.040) 24.645 16.541 ( -0.000 0.671 -1.501) 1.644 16.843 ( 0.000 -24.004 2.302) 24.115 ======================= Grid point 560 (141/147) ======================= q-point: (-0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 0.000 -7.723 -0.000) 7.723 2.647 ( -0.000 3.269 0.000) 3.269 2.887 ( 0.000 -9.011 -0.000) 9.011 4.168 ( 0.000 -12.427 -0.000) 12.427 4.730 ( -0.000 4.580 0.000) 4.580 5.344 ( 0.000 -27.831 -0.000) 27.831 5.595 ( 0.000 -23.143 -0.000) 23.143 5.706 ( 0.000 -20.637 -0.000) 20.637 6.308 ( 0.000 -7.503 -0.000) 7.503 6.601 ( 0.000 -15.251 -0.000) 15.251 6.698 ( 0.000 -3.683 -0.000) 3.683 6.945 ( 0.000 -13.518 -0.000) 13.518 9.016 ( 0.000 -2.533 -0.000) 2.533 9.153 ( 0.000 -5.245 -0.000) 5.245 10.516 ( -0.000 1.066 0.000) 1.066 10.588 ( -0.000 1.977 0.000) 1.977 11.170 ( -0.000 17.303 0.000) 17.303 12.045 ( 0.000 -9.208 -0.000) 9.208 12.777 ( -0.000 22.582 0.000) 22.582 13.994 ( -0.000 21.542 0.000) 21.542 14.451 ( 0.000 -0.720 -0.000) 0.720 16.508 ( -0.000 1.702 0.000) 1.702 16.670 ( 0.000 -13.120 -0.000) 13.120 17.531 ( 0.000 -13.753 -0.000) 13.753 ======================= Grid point 562 (142/147) ======================= q-point: (-0.63 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 0.315 2.857 -0.000) 2.874 2.385 ( -14.582 -0.541 0.000) 14.592 3.225 ( 25.097 3.840 -0.000) 25.389 3.807 ( -8.652 -18.769 0.000) 20.667 4.805 ( 19.492 -13.700 0.000) 23.825 5.098 ( 5.923 -29.659 0.000) 30.245 5.105 ( 8.998 -3.519 0.000) 9.661 5.351 ( -2.492 -14.248 0.000) 14.464 6.076 ( -7.456 -1.129 0.000) 7.541 6.142 ( -12.329 -3.623 0.000) 12.850 6.837 ( 15.529 -10.866 0.000) 18.953 6.871 ( 12.577 -12.449 0.000) 17.696 9.017 ( 4.090 -2.278 0.000) 4.682 9.070 ( 1.792 -5.349 0.000) 5.642 10.554 ( 1.990 0.640 -0.000) 2.090 10.596 ( 0.325 -1.496 0.000) 1.530 11.509 ( 4.111 12.943 -0.000) 13.580 11.812 ( -6.885 -7.469 0.000) 10.159 13.313 ( 1.464 30.171 -0.000) 30.206 13.899 ( -30.124 4.164 0.000) 30.410 14.903 ( 17.821 24.540 -0.000) 30.328 15.779 ( -33.329 -12.609 0.000) 35.635 17.004 ( 25.977 -8.276 -0.000) 27.264 17.287 ( 6.626 -19.255 0.000) 20.363 ======================= Grid point 602 (143/147) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 0.000 0.000 -13.463) 13.463 2.313 ( 0.000 0.000 -13.463) 13.463 3.034 ( 0.000 0.000 -30.754) 30.754 3.763 ( -0.000 -0.000 5.904) 5.904 3.763 ( -0.000 -0.000 5.904) 5.904 4.527 ( -0.000 -0.000 18.167) 18.167 4.930 ( -0.000 -0.000 14.167) 14.167 5.450 ( -0.000 -0.000 19.079) 19.079 6.047 ( -0.000 -0.000 1.745) 1.745 6.047 ( -0.000 -0.000 1.745) 1.745 6.543 ( 0.000 0.000 -1.269) 1.269 6.543 ( 0.000 0.000 -1.269) 1.269 8.985 ( -0.000 -0.000 3.434) 3.434 8.985 ( -0.000 -0.000 3.434) 3.434 10.516 ( 0.000 0.000 -2.890) 2.890 10.516 ( 0.000 0.000 -2.890) 2.890 11.470 ( 0.000 0.000 -10.164) 10.164 11.984 ( -0.000 -0.000 11.426) 11.426 14.473 ( -0.000 -0.000 3.203) 3.203 14.473 ( -0.000 -0.000 3.203) 3.203 15.048 ( 0.000 0.000 -14.844) 14.844 15.665 ( -0.000 -0.000 12.403) 12.403 16.547 ( 0.000 0.000 -1.541) 1.541 16.547 ( 0.000 0.000 -1.541) 1.541 ======================= Grid point 627 (144/147) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -0.000 2.381 0.000) 2.381 2.699 ( 0.000 -9.889 -0.000) 9.889 2.811 ( -0.000 14.045 0.000) 14.045 3.936 ( 0.000 -11.196 -0.000) 11.196 4.566 ( 0.000 -25.383 -0.000) 25.383 5.019 ( 0.000 -1.270 -0.000) 1.270 5.037 ( 0.000 -33.183 -0.000) 33.183 5.377 ( 0.000 -14.027 -0.000) 14.027 6.169 ( 0.000 -6.629 -0.000) 6.629 6.321 ( 0.000 -13.354 -0.000) 13.354 6.629 ( 0.000 -3.321 -0.000) 3.321 6.728 ( 0.000 -8.990 -0.000) 8.990 8.977 ( 0.000 -1.607 -0.000) 1.607 9.053 ( 0.000 -4.889 -0.000) 4.889 10.534 ( -0.000 0.728 0.000) 0.728 10.592 ( 0.000 -1.128 -0.000) 1.128 11.469 ( -0.000 13.039 0.000) 13.039 11.879 ( 0.000 -7.728 -0.000) 7.728 13.299 ( -0.000 31.835 0.000) 31.835 14.441 ( 0.000 -0.292 -0.000) 0.292 14.487 ( -0.000 28.863 0.000) 28.863 16.318 ( 0.000 -23.579 -0.000) 23.579 16.537 ( -0.000 1.313 0.000) 1.313 17.218 ( 0.000 -18.966 -0.000) 18.966 ======================= Grid point 629 (145/147) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( -7.363 2.707 0.000) 7.845 2.359 ( -2.707 7.363 0.000) 7.845 3.429 ( -17.049 -19.475 0.000) 25.884 3.429 ( 19.475 17.049 -0.000) 25.884 4.501 ( 18.208 -25.770 0.000) 31.553 4.501 ( 25.770 -18.208 0.000) 31.553 5.137 ( 0.853 -4.182 0.000) 4.268 5.137 ( 4.182 -0.853 0.000) 4.268 6.086 ( -1.412 -1.864 0.000) 2.338 6.086 ( 1.864 1.412 0.000) 2.338 6.665 ( 6.676 -8.311 0.000) 10.660 6.665 ( 8.311 -6.676 0.000) 10.660 8.986 ( 1.198 -3.022 0.000) 3.251 8.986 ( 3.022 -1.198 0.000) 3.251 10.562 ( -0.180 -1.632 0.000) 1.642 10.562 ( 1.632 0.180 -0.000) 1.642 11.698 ( -2.954 -0.632 0.000) 3.021 11.698 ( 0.632 2.954 0.000) 3.021 13.952 ( -34.679 1.601 0.000) 34.716 13.952 ( -1.601 34.679 -0.000) 34.716 15.426 ( -25.272 -21.122 0.000) 32.937 15.426 ( 21.122 25.272 -0.000) 32.937 16.869 ( 6.157 -21.974 0.000) 22.821 16.869 ( 21.974 -6.157 0.000) 22.821 ======================= Grid point 694 (146/147) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -0.000 10.052 0.000) 10.052 2.534 ( 0.000 -6.652 -0.000) 6.652 3.183 ( -0.000 24.266 0.000) 24.266 3.759 ( 0.000 -6.751 -0.000) 6.751 4.037 ( 0.000 -24.880 -0.000) 24.880 4.374 ( 0.000 -34.876 -0.000) 34.876 5.061 ( -0.000 2.733 0.000) 2.733 5.166 ( 0.000 -7.725 -0.000) 7.725 6.066 ( 0.000 -3.869 -0.000) 3.869 6.109 ( 0.000 -8.147 -0.000) 8.147 6.577 ( 0.000 -1.953 -0.000) 1.953 6.600 ( 0.000 -4.400 -0.000) 4.400 8.954 ( 0.000 -0.755 -0.000) 0.755 8.976 ( 0.000 -2.933 -0.000) 2.933 10.544 ( -0.000 0.384 0.000) 0.384 10.563 ( 0.000 -1.438 -0.000) 1.438 11.656 ( -0.000 6.440 0.000) 6.440 11.760 ( 0.000 -4.356 -0.000) 4.356 13.967 ( -0.000 35.598 0.000) 35.598 14.438 ( 0.000 -0.079 -0.000) 0.079 15.049 ( -0.000 27.348 0.000) 27.348 15.786 ( 0.000 -30.169 -0.000) 30.169 16.557 ( -0.000 0.716 0.000) 0.716 16.821 ( 0.000 -20.839 -0.000) 20.839 ======================= Grid point 762 (147/147) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -0.000 0.000 0.000) 0.000 2.466 ( -0.000 0.000 0.000) 0.000 3.692 ( -0.000 0.000 0.000) 0.000 3.692 ( -0.000 0.000 0.000) 0.000 3.762 ( 0.000 -0.000 0.000) 0.000 3.762 ( -0.000 0.000 0.000) 0.000 5.090 ( -0.000 0.000 0.000) 0.000 5.090 ( 0.000 -0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.558 ( -0.000 0.000 0.000) 0.000 8.947 ( 0.000 -0.000 0.000) 0.000 8.947 ( 0.000 -0.000 0.000) 0.000 10.548 ( 0.000 -0.000 0.000) 0.000 10.548 ( 0.000 -0.000 0.000) 0.000 11.718 ( 0.000 -0.000 0.000) 0.000 11.718 ( 0.000 0.000 0.000) 0.000 14.437 ( 0.000 0.000 0.000) 0.000 14.437 ( 0.000 -0.000 0.000) 0.000 15.371 ( -0.000 0.000 0.000) 0.000 15.371 ( 0.000 -0.000 0.000) 0.000 16.564 ( 0.000 -0.000 0.000) 0.000 16.564 ( 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 3/34560 10.0 3155.030 3155.030 2968.611 -0.000 -0.000 -0.000 3/34560 20.0 590.949 590.949 307.877 0.000 -0.000 -0.000 3/34560 30.0 204.556 204.556 109.500 0.000 -0.000 -0.000 3/34560 40.0 105.175 105.175 63.297 0.000 -0.000 -0.000 3/34560 50.0 65.830 65.830 44.124 0.000 -0.000 -0.000 3/34560 60.0 45.878 45.878 33.524 0.000 -0.000 -0.000 3/34560 70.0 34.226 34.226 26.752 0.000 -0.000 -0.000 3/34560 80.0 26.816 26.816 22.074 0.000 -0.000 -0.000 3/34560 90.0 21.815 21.815 18.679 0.000 -0.000 -0.000 3/34560 100.0 18.280 18.280 16.126 0.000 -0.000 -0.000 3/34560 110.0 15.683 15.683 14.151 0.000 -0.000 -0.000 3/34560 120.0 13.712 13.712 12.588 0.000 -0.000 -0.000 3/34560 130.0 12.176 12.176 11.325 0.000 -0.000 -0.000 3/34560 140.0 10.950 10.950 10.287 0.000 -0.000 -0.000 3/34560 150.0 9.952 9.952 9.422 0.000 -0.000 -0.000 3/34560 160.0 9.125 9.125 8.690 0.000 -0.000 -0.000 3/34560 170.0 8.429 8.429 8.064 0.000 -0.000 -0.000 3/34560 180.0 7.836 7.836 7.523 0.000 -0.000 -0.000 3/34560 190.0 7.325 7.325 7.051 0.000 -0.000 -0.000 3/34560 200.0 6.879 6.879 6.636 0.000 -0.000 -0.000 3/34560 210.0 6.487 6.487 6.267 0.000 -0.000 -0.000 3/34560 220.0 6.140 6.140 5.939 0.000 -0.000 -0.000 3/34560 230.0 5.830 5.830 5.644 0.000 -0.000 -0.000 3/34560 240.0 5.552 5.552 5.378 0.000 -0.000 -0.000 3/34560 250.0 5.300 5.300 5.136 0.000 -0.000 -0.000 3/34560 260.0 5.071 5.071 4.916 0.000 -0.000 -0.000 3/34560 270.0 4.862 4.862 4.715 0.000 -0.000 -0.000 3/34560 280.0 4.670 4.670 4.529 0.000 -0.000 -0.000 3/34560 290.0 4.494 4.494 4.359 0.000 -0.000 -0.000 3/34560 300.0 4.330 4.330 4.200 0.000 -0.000 -0.000 3/34560 310.0 4.179 4.179 4.054 0.000 -0.000 -0.000 3/34560 320.0 4.039 4.039 3.917 0.000 -0.000 -0.000 3/34560 330.0 3.908 3.908 3.790 0.000 -0.000 -0.000 3/34560 340.0 3.785 3.785 3.671 0.000 -0.000 -0.000 3/34560 350.0 3.670 3.670 3.559 0.000 -0.000 -0.000 3/34560 360.0 3.562 3.562 3.454 0.000 -0.000 -0.000 3/34560 370.0 3.461 3.461 3.355 0.000 -0.000 -0.000 3/34560 380.0 3.365 3.365 3.262 0.000 -0.000 -0.000 3/34560 390.0 3.275 3.275 3.174 0.000 -0.000 -0.000 3/34560 400.0 3.189 3.189 3.091 0.000 -0.000 -0.000 3/34560 410.0 3.108 3.108 3.012 0.000 -0.000 -0.000 3/34560 420.0 3.031 3.031 2.937 0.000 -0.000 -0.000 3/34560 430.0 2.958 2.958 2.865 0.000 -0.000 -0.000 3/34560 440.0 2.888 2.888 2.798 0.000 -0.000 -0.000 3/34560 450.0 2.822 2.822 2.733 0.000 -0.000 -0.000 3/34560 460.0 2.759 2.759 2.671 0.000 -0.000 -0.000 3/34560 470.0 2.698 2.698 2.613 0.000 -0.000 -0.000 3/34560 480.0 2.640 2.640 2.556 0.000 -0.000 -0.000 3/34560 490.0 2.585 2.585 2.502 0.000 -0.000 -0.000 3/34560 500.0 2.532 2.532 2.451 0.000 -0.000 -0.000 3/34560 510.0 2.481 2.481 2.401 0.000 -0.000 -0.000 3/34560 520.0 2.432 2.432 2.354 0.000 -0.000 -0.000 3/34560 530.0 2.385 2.385 2.308 0.000 -0.000 -0.000 3/34560 540.0 2.340 2.340 2.264 0.000 -0.000 -0.000 3/34560 550.0 2.296 2.296 2.222 0.000 -0.000 -0.000 3/34560 560.0 2.254 2.254 2.181 0.000 -0.000 -0.000 3/34560 570.0 2.214 2.214 2.142 0.000 -0.000 -0.000 3/34560 580.0 2.175 2.175 2.104 0.000 -0.000 -0.000 3/34560 590.0 2.138 2.138 2.068 0.000 -0.000 -0.000 3/34560 600.0 2.101 2.101 2.033 0.000 -0.000 -0.000 3/34560 610.0 2.066 2.066 1.999 0.000 -0.000 -0.000 3/34560 620.0 2.033 2.033 1.966 0.000 -0.000 -0.000 3/34560 630.0 2.000 2.000 1.934 0.000 -0.000 -0.000 3/34560 640.0 1.968 1.968 1.903 0.000 -0.000 -0.000 3/34560 650.0 1.937 1.937 1.873 0.000 -0.000 -0.000 3/34560 660.0 1.908 1.908 1.844 0.000 -0.000 -0.000 3/34560 670.0 1.879 1.879 1.816 0.000 -0.000 -0.000 3/34560 680.0 1.851 1.851 1.789 0.000 -0.000 -0.000 3/34560 690.0 1.824 1.824 1.763 0.000 -0.000 -0.000 3/34560 700.0 1.797 1.797 1.737 0.000 -0.000 -0.000 3/34560 710.0 1.772 1.772 1.713 0.000 -0.000 -0.000 3/34560 720.0 1.747 1.747 1.688 0.000 -0.000 -0.000 3/34560 730.0 1.723 1.723 1.665 0.000 -0.000 -0.000 3/34560 740.0 1.699 1.699 1.642 0.000 -0.000 -0.000 3/34560 750.0 1.676 1.676 1.620 0.000 -0.000 -0.000 3/34560 760.0 1.654 1.654 1.598 0.000 -0.000 -0.000 3/34560 770.0 1.632 1.632 1.577 0.000 -0.000 -0.000 3/34560 780.0 1.611 1.611 1.557 0.000 -0.000 -0.000 3/34560 790.0 1.590 1.590 1.537 0.000 -0.000 -0.000 3/34560 800.0 1.570 1.570 1.518 0.000 -0.000 -0.000 3/34560 810.0 1.551 1.551 1.499 0.000 -0.000 -0.000 3/34560 820.0 1.532 1.532 1.480 0.000 -0.000 -0.000 3/34560 830.0 1.513 1.513 1.462 0.000 -0.000 -0.000 3/34560 840.0 1.495 1.495 1.444 0.000 -0.000 -0.000 3/34560 850.0 1.477 1.477 1.427 0.000 -0.000 -0.000 3/34560 860.0 1.460 1.460 1.411 0.000 -0.000 -0.000 3/34560 870.0 1.443 1.443 1.394 0.000 -0.000 -0.000 3/34560 880.0 1.427 1.427 1.378 0.000 -0.000 -0.000 3/34560 890.0 1.410 1.410 1.363 0.000 -0.000 -0.000 3/34560 900.0 1.395 1.395 1.347 0.000 -0.000 -0.000 3/34560 910.0 1.379 1.379 1.332 0.000 -0.000 -0.000 3/34560 920.0 1.364 1.364 1.318 0.000 -0.000 -0.000 3/34560 930.0 1.349 1.349 1.303 0.000 -0.000 -0.000 3/34560 940.0 1.335 1.335 1.290 0.000 -0.000 -0.000 3/34560 950.0 1.321 1.321 1.276 0.000 -0.000 -0.000 3/34560 960.0 1.307 1.307 1.262 0.000 -0.000 -0.000 3/34560 970.0 1.293 1.293 1.249 0.000 -0.000 -0.000 3/34560 980.0 1.280 1.280 1.236 0.000 -0.000 -0.000 3/34560 990.0 1.267 1.267 1.224 0.000 -0.000 -0.000 3/34560 1000.0 1.254 1.254 1.212 0.000 -0.000 -0.000 3/34560 Thermal conductivity related properties were written into "kappa-m112120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:51:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|