----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:17:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.897149256659183 0.000000000000000 0.000000000000000 b -1.448574628329591 2.509004854822054 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 2 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 3 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 4 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 *7 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 8 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.897149256659183 0.000000000000000 0.000000000000000 b -1.448574628329591 2.509004854822054 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 > 4 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 *7 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 > 7 8 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.588597026636732 0.000000000000000 0.000000000000000 b -5.794298513318364 10.036019419288216 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.57768383939936 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.57768383939936 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.57768383939936 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.57768383939936 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.57768383939936 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.57768383939936 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.57768383939936 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.57768383939936 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.57768383939936 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.57768383939936 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.57768383939936 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.57768383939936 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.57768383939936 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.57768383939936 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.57768383939936 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.07768383939937 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.07768383939937 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.07768383939937 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.07768383939937 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.07768383939937 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.07768383939937 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.07768383939937 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.07768383939937 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.07768383939937 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.07768383939937 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.07768383939937 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.07768383939937 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.07768383939937 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.07768383939937 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.07768383939937 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.92231616060064 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.92231616060064 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.92231616060064 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.92231616060064 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.92231616060064 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.92231616060064 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.92231616060064 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.92231616060064 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.92231616060064 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.92231616060064 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.92231616060064 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.92231616060064 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.92231616060064 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.92231616060064 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.92231616060064 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.42231616060063 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.42231616060063 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.42231616060063 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.42231616060063 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.42231616060063 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.42231616060063 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.42231616060063 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.42231616060063 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.42231616060063 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.42231616060063 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.42231616060063 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.42231616060063 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.42231616060063 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42231616060063 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.42231616060063 15.999 > 4 *65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 5 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 5 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 5 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 5 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 5 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 5 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 5 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 5 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 5 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 5 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 5 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 6 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 6 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 6 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 6 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 6 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 6 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 6 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 6 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 6 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 6 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 6 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 6 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 6 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 6 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 6 *97 Au 0.16666666666667 0.08333333333333 0.25000000000000 196.967 > 7 98 Au 0.41666666666667 0.08333333333333 0.25000000000000 196.967 > 7 99 Au 0.66666666666667 0.08333333333333 0.25000000000000 196.967 > 7 100 Au 0.91666666666667 0.08333333333333 0.25000000000000 196.967 > 7 101 Au 0.16666666666667 0.33333333333333 0.25000000000000 196.967 > 7 102 Au 0.41666666666667 0.33333333333333 0.25000000000000 196.967 > 7 103 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 > 7 104 Au 0.91666666666667 0.33333333333333 0.25000000000000 196.967 > 7 105 Au 0.16666666666667 0.58333333333333 0.25000000000000 196.967 > 7 106 Au 0.41666666666667 0.58333333333333 0.25000000000000 196.967 > 7 107 Au 0.66666666666667 0.58333333333333 0.25000000000000 196.967 > 7 108 Au 0.91666666666667 0.58333333333333 0.25000000000000 196.967 > 7 109 Au 0.16666666666667 0.83333333333333 0.25000000000000 196.967 > 7 110 Au 0.41666666666667 0.83333333333333 0.25000000000000 196.967 > 7 111 Au 0.66666666666667 0.83333333333333 0.25000000000000 196.967 > 7 112 Au 0.91666666666667 0.83333333333333 0.25000000000000 196.967 > 7 113 Au 0.08333333333333 0.16666666666667 0.75000000000000 196.967 > 8 114 Au 0.33333333333333 0.16666666666667 0.75000000000000 196.967 > 8 115 Au 0.58333333333333 0.16666666666667 0.75000000000000 196.967 > 8 116 Au 0.83333333333333 0.16666666666667 0.75000000000000 196.967 > 8 117 Au 0.08333333333333 0.41666666666667 0.75000000000000 196.967 > 8 118 Au 0.33333333333333 0.41666666666667 0.75000000000000 196.967 > 8 119 Au 0.58333333333333 0.41666666666667 0.75000000000000 196.967 > 8 120 Au 0.83333333333333 0.41666666666667 0.75000000000000 196.967 > 8 121 Au 0.08333333333333 0.66666666666667 0.75000000000000 196.967 > 8 122 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 > 8 123 Au 0.58333333333333 0.66666666666667 0.75000000000000 196.967 > 8 124 Au 0.83333333333333 0.66666666666667 0.75000000000000 196.967 > 8 125 Au 0.08333333333333 0.91666666666667 0.75000000000000 196.967 > 8 126 Au 0.33333333333333 0.91666666666667 0.75000000000000 196.967 > 8 127 Au 0.58333333333333 0.91666666666667 0.75000000000000 196.967 > 8 128 Au 0.83333333333333 0.91666666666667 0.75000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6366986 -0.0000000 0.0000000 0.0000000 10.6366986 0.0000000 0.0000000 0.0000000 5.8885472 -------------------------- Born effective charges -------------------------- 1 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 2 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 3 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 4 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 5 Al 3.0955843 -0.0000000 0.0000000 0.0000000 3.0955843 0.0000000 0.0000000 0.0000000 3.2904228 6 Al 3.0955843 -0.0000000 0.0000000 0.0000000 3.0955843 0.0000000 0.0000000 0.0000000 3.2904228 7 Au 1.0059197 0.0000000 0.0000000 0.0000000 1.0059197 0.0000000 0.0000000 0.0000000 1.9570692 8 Au 1.0059197 0.0000000 0.0000000 0.0000000 1.0059197 0.0000000 0.0000000 0.0000000 1.9570692 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 244 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.165 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.176 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 244 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:17:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:17:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.897149256659183 0.000000000000000 0.000000000000000 b -1.448574628329591 2.509004854822054 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 2 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 3 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 4 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 7 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 8 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.588597026636732 0.000000000000000 0.000000000000000 b -5.794298513318364 10.036019419288216 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.57768383939936 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.57768383939936 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.57768383939936 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.57768383939936 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.57768383939936 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.57768383939936 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.57768383939936 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.57768383939936 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.57768383939936 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.57768383939936 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.57768383939936 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.57768383939936 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.57768383939936 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.57768383939936 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.57768383939936 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.07768383939937 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.07768383939937 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.07768383939937 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.07768383939937 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.07768383939937 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.07768383939937 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.07768383939937 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.07768383939937 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.07768383939937 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.07768383939937 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.07768383939937 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.07768383939937 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.07768383939937 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.07768383939937 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.07768383939937 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.92231616060064 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.92231616060064 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.92231616060064 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.92231616060064 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.92231616060064 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.92231616060064 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.92231616060064 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.92231616060064 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.92231616060064 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.92231616060064 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.92231616060064 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.92231616060064 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.92231616060064 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.92231616060064 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.92231616060064 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.42231616060063 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.42231616060063 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.42231616060063 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.42231616060063 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.42231616060063 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.42231616060063 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.42231616060063 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.42231616060063 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.42231616060063 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.42231616060063 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.42231616060063 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.42231616060063 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.42231616060063 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.42231616060063 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.42231616060063 15.999 > 49 65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 65 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 65 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 65 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 65 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 65 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 65 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 65 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 65 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 65 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 65 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 65 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 65 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 65 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 65 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 65 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 65 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 81 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 81 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 81 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 81 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 81 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 81 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 81 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 81 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 81 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 81 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 81 97 Au 0.16666666666667 0.08333333333333 0.25000000000000 196.967 > 97 98 Au 0.41666666666667 0.08333333333333 0.25000000000000 196.967 > 97 99 Au 0.66666666666667 0.08333333333333 0.25000000000000 196.967 > 97 100 Au 0.91666666666667 0.08333333333333 0.25000000000000 196.967 > 97 101 Au 0.16666666666667 0.33333333333333 0.25000000000000 196.967 > 97 102 Au 0.41666666666667 0.33333333333333 0.25000000000000 196.967 > 97 103 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 > 97 104 Au 0.91666666666667 0.33333333333333 0.25000000000000 196.967 > 97 105 Au 0.16666666666667 0.58333333333333 0.25000000000000 196.967 > 97 106 Au 0.41666666666667 0.58333333333333 0.25000000000000 196.967 > 97 107 Au 0.66666666666667 0.58333333333333 0.25000000000000 196.967 > 97 108 Au 0.91666666666667 0.58333333333333 0.25000000000000 196.967 > 97 109 Au 0.16666666666667 0.83333333333333 0.25000000000000 196.967 > 97 110 Au 0.41666666666667 0.83333333333333 0.25000000000000 196.967 > 97 111 Au 0.66666666666667 0.83333333333333 0.25000000000000 196.967 > 97 112 Au 0.91666666666667 0.83333333333333 0.25000000000000 196.967 > 97 113 Au 0.08333333333333 0.16666666666667 0.75000000000000 196.967 > 113 114 Au 0.33333333333333 0.16666666666667 0.75000000000000 196.967 > 113 115 Au 0.58333333333333 0.16666666666667 0.75000000000000 196.967 > 113 116 Au 0.83333333333333 0.16666666666667 0.75000000000000 196.967 > 113 117 Au 0.08333333333333 0.41666666666667 0.75000000000000 196.967 > 113 118 Au 0.33333333333333 0.41666666666667 0.75000000000000 196.967 > 113 119 Au 0.58333333333333 0.41666666666667 0.75000000000000 196.967 > 113 120 Au 0.83333333333333 0.41666666666667 0.75000000000000 196.967 > 113 121 Au 0.08333333333333 0.66666666666667 0.75000000000000 196.967 > 113 122 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 > 113 123 Au 0.58333333333333 0.66666666666667 0.75000000000000 196.967 > 113 124 Au 0.83333333333333 0.66666666666667 0.75000000000000 196.967 > 113 125 Au 0.08333333333333 0.91666666666667 0.75000000000000 196.967 > 113 126 Au 0.33333333333333 0.91666666666667 0.75000000000000 196.967 > 113 127 Au 0.58333333333333 0.91666666666667 0.75000000000000 196.967 > 113 128 Au 0.83333333333333 0.91666666666667 0.75000000000000 196.967 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6366986 -0.0000000 0.0000000 0.0000000 10.6366986 0.0000000 0.0000000 0.0000000 5.8885472 -------------------------- Born effective charges -------------------------- 1 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 2 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 3 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 4 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 5 Al 3.0955843 -0.0000000 0.0000000 0.0000000 3.0955843 0.0000000 0.0000000 0.0000000 3.2904228 6 Al 3.0955843 -0.0000000 0.0000000 0.0000000 3.0955843 0.0000000 0.0000000 0.0000000 3.2904228 7 Au 1.0059197 0.0000000 0.0000000 0.0000000 1.0059197 0.0000000 0.0000000 0.0000000 1.9570692 8 Au 1.0059197 0.0000000 0.0000000 0.0000000 1.0059197 0.0000000 0.0000000 0.0000000 1.9570692 ---------------------------------------------------------------------------- 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[ 65, 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[ 97, 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 (zzy) -0.00000000 (zzy) -0.00000000 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:17:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:17:31]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.897149256659183 0.000000000000000 0.000000000000000 b -1.448574628329591 2.509004854822054 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 2 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 3 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 4 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 7 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 8 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.588597026636732 0.000000000000000 0.000000000000000 b -5.794298513318364 10.036019419288216 0.000000000000000 c 0.000000000000000 0.000000000000000 12.183599440000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.57768383939936 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.57768383939936 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.57768383939936 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.57768383939936 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.57768383939936 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.57768383939936 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.57768383939936 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.57768383939936 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.57768383939936 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.57768383939936 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.57768383939936 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.57768383939936 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.57768383939936 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.57768383939936 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.57768383939936 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.57768383939936 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.07768383939937 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.07768383939937 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.07768383939937 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.07768383939937 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.07768383939937 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.07768383939937 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.07768383939937 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.07768383939937 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.07768383939937 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.07768383939937 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.07768383939937 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.07768383939937 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.07768383939937 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.07768383939937 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.07768383939937 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.07768383939937 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.92231616060064 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.92231616060064 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.92231616060064 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.92231616060064 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.92231616060064 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.92231616060064 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.92231616060064 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.92231616060064 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.92231616060064 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.92231616060064 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.92231616060064 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.92231616060064 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.92231616060064 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.92231616060064 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.92231616060064 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.92231616060064 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.42231616060063 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.42231616060063 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.42231616060063 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.42231616060063 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.42231616060063 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.42231616060063 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.42231616060063 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.42231616060063 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.42231616060063 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.42231616060063 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.42231616060063 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.42231616060063 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.42231616060063 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.42231616060063 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.42231616060063 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.42231616060063 15.999 > 49 65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 65 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 65 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 65 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 65 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 65 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 65 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 65 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 65 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 65 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 65 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 65 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 65 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 65 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 65 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 65 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 65 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 81 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 81 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 81 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 81 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 81 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 81 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 81 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 81 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 81 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 81 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 81 97 Au 0.16666666666667 0.08333333333333 0.25000000000000 196.967 > 97 98 Au 0.41666666666667 0.08333333333333 0.25000000000000 196.967 > 97 99 Au 0.66666666666667 0.08333333333333 0.25000000000000 196.967 > 97 100 Au 0.91666666666667 0.08333333333333 0.25000000000000 196.967 > 97 101 Au 0.16666666666667 0.33333333333333 0.25000000000000 196.967 > 97 102 Au 0.41666666666667 0.33333333333333 0.25000000000000 196.967 > 97 103 Au 0.66666666666667 0.33333333333333 0.25000000000000 196.967 > 97 104 Au 0.91666666666667 0.33333333333333 0.25000000000000 196.967 > 97 105 Au 0.16666666666667 0.58333333333333 0.25000000000000 196.967 > 97 106 Au 0.41666666666667 0.58333333333333 0.25000000000000 196.967 > 97 107 Au 0.66666666666667 0.58333333333333 0.25000000000000 196.967 > 97 108 Au 0.91666666666667 0.58333333333333 0.25000000000000 196.967 > 97 109 Au 0.16666666666667 0.83333333333333 0.25000000000000 196.967 > 97 110 Au 0.41666666666667 0.83333333333333 0.25000000000000 196.967 > 97 111 Au 0.66666666666667 0.83333333333333 0.25000000000000 196.967 > 97 112 Au 0.91666666666667 0.83333333333333 0.25000000000000 196.967 > 97 113 Au 0.08333333333333 0.16666666666667 0.75000000000000 196.967 > 113 114 Au 0.33333333333333 0.16666666666667 0.75000000000000 196.967 > 113 115 Au 0.58333333333333 0.16666666666667 0.75000000000000 196.967 > 113 116 Au 0.83333333333333 0.16666666666667 0.75000000000000 196.967 > 113 117 Au 0.08333333333333 0.41666666666667 0.75000000000000 196.967 > 113 118 Au 0.33333333333333 0.41666666666667 0.75000000000000 196.967 > 113 119 Au 0.58333333333333 0.41666666666667 0.75000000000000 196.967 > 113 120 Au 0.83333333333333 0.41666666666667 0.75000000000000 196.967 > 113 121 Au 0.08333333333333 0.66666666666667 0.75000000000000 196.967 > 113 122 Au 0.33333333333333 0.66666666666667 0.75000000000000 196.967 > 113 123 Au 0.58333333333333 0.66666666666667 0.75000000000000 196.967 > 113 124 Au 0.83333333333333 0.66666666666667 0.75000000000000 196.967 > 113 125 Au 0.08333333333333 0.91666666666667 0.75000000000000 196.967 > 113 126 Au 0.33333333333333 0.91666666666667 0.75000000000000 196.967 > 113 127 Au 0.58333333333333 0.91666666666667 0.75000000000000 196.967 > 113 128 Au 0.83333333333333 0.91666666666667 0.75000000000000 196.967 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6366986 -0.0000000 0.0000000 0.0000000 10.6366986 0.0000000 0.0000000 0.0000000 5.8885472 -------------------------- Born effective charges -------------------------- 1 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 2 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 3 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 4 O -2.0507520 -0.0000000 0.0000000 0.0000000 -2.0507520 0.0000000 0.0000000 0.0000000 -2.6237460 5 Al 3.0955843 -0.0000000 0.0000000 0.0000000 3.0955843 0.0000000 0.0000000 0.0000000 3.2904228 6 Al 3.0955843 -0.0000000 0.0000000 0.0000000 3.0955843 0.0000000 0.0000000 0.0000000 3.2904228 7 Au 1.0059197 0.0000000 0.0000000 0.0000000 1.0059197 0.0000000 0.0000000 0.0000000 1.9570692 8 Au 1.0059197 0.0000000 0.0000000 0.0000000 1.0059197 0.0000000 0.0000000 0.0000000 1.9570692 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzy) -0.00000000 (zzy) -0.00000000 (zyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 20 20 4 ] 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: 0.93, Number of G-points: 305, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/132) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 10.802 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 12.667 ( 0.000 0.000 0.000) 0.000 12.667 ( 0.000 0.000 0.000) 0.000 14.488 ( 0.000 0.000 0.000) 0.000 14.488 ( 0.000 0.000 0.000) 0.000 14.740 ( 0.000 0.000 0.000) 0.000 14.740 ( 0.000 0.000 0.000) 0.000 18.665 ( 0.000 0.000 0.000) 0.000 20.939 ( 0.000 0.000 0.000) 0.000 21.985 ( 0.000 0.000 0.000) 0.000 23.115 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/132) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 15.623 9.020 0.000) 18.040 0.632 ( 25.521 14.735 0.000) 29.470 1.065 ( 39.758 22.954 0.000) 45.909 1.763 ( 1.976 1.141 0.000) 2.282 1.830 ( 7.528 4.346 0.000) 8.692 2.393 ( 29.045 16.769 0.000) 33.538 2.821 ( 56.953 32.882 0.000) 65.763 3.780 ( 14.326 8.271 0.000) 16.543 4.138 ( 38.123 22.010 0.000) 44.021 4.471 ( 1.598 0.923 0.000) 1.845 8.938 ( -6.000 -3.464 0.000) 6.928 10.744 ( -4.618 -2.666 0.000) 5.333 12.235 ( 0.307 0.177 0.000) 0.354 12.348 ( 9.924 5.730 0.000) 11.460 12.674 ( 0.488 0.282 0.000) 0.564 12.780 ( 9.490 5.479 0.000) 10.958 14.509 ( 1.810 1.045 0.000) 2.090 14.764 ( 2.096 1.210 0.000) 2.420 14.899 ( 32.147 18.560 0.000) 37.120 17.381 ( 5.220 3.014 0.000) 6.028 18.584 ( -6.707 -3.872 0.000) 7.744 20.913 ( -2.153 -1.243 0.000) 2.486 21.935 ( -4.085 -2.359 0.000) 4.717 22.380 ( -58.664 -33.870 0.000) 67.739 ======================= Grid point 2 (3/132) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 19.265 11.123 0.000) 22.245 1.148 ( 19.135 11.047 0.000) 22.095 1.810 ( 26.297 15.183 0.000) 30.365 1.828 ( 3.671 2.119 0.000) 4.239 2.064 ( 12.364 7.139 0.000) 14.277 3.229 ( 41.310 23.850 0.000) 47.701 3.953 ( 22.267 12.856 0.000) 25.711 4.261 ( 26.905 15.534 0.000) 31.067 4.893 ( 50.556 29.189 0.000) 58.377 5.338 ( 62.850 36.286 0.000) 72.572 8.766 ( -8.165 -4.714 0.000) 9.428 10.612 ( -6.487 -3.745 0.000) 7.490 12.241 ( 0.046 0.027 0.000) 0.053 12.660 ( 16.422 9.481 0.000) 18.962 12.685 ( 0.376 0.217 0.000) 0.434 13.078 ( 15.669 9.046 0.000) 18.093 14.572 ( 3.687 2.129 0.000) 4.258 14.836 ( 4.092 2.363 0.000) 4.725 15.757 ( 38.397 22.169 0.000) 44.337 17.530 ( 6.787 3.919 0.000) 7.837 18.384 ( -9.783 -5.648 0.000) 11.297 20.743 ( -71.055 -41.024 0.000) 82.048 20.856 ( -7.911 -4.567 0.000) 9.135 21.814 ( -6.095 -3.519 0.000) 7.038 ======================= Grid point 3 (4/132) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 21.683 12.519 0.000) 25.037 1.521 ( 13.665 7.889 0.000) 15.779 1.928 ( 4.895 2.826 0.000) 5.653 2.334 ( 19.409 11.206 0.000) 22.412 2.388 ( 16.226 9.368 0.000) 18.737 4.095 ( -0.149 -0.086 0.000) 0.172 4.224 ( 44.243 25.543 0.000) 51.087 4.981 ( 34.842 20.116 0.000) 40.232 6.459 ( 74.680 43.117 0.000) 86.233 6.889 ( 69.390 40.062 0.000) 80.125 8.605 ( -4.596 -2.654 0.000) 5.307 10.453 ( -7.339 -4.237 0.000) 8.474 12.231 ( -1.043 -0.602 0.000) 1.205 12.684 ( -0.654 -0.377 0.000) 0.755 13.070 ( 18.570 10.721 0.000) 21.443 13.462 ( 16.762 9.678 0.000) 19.356 14.678 ( 5.502 3.177 0.000) 6.353 14.950 ( 5.837 3.370 0.000) 6.740 16.530 ( 26.588 15.350 0.000) 30.701 17.617 ( -2.431 -1.404 0.000) 2.808 18.194 ( -4.930 -2.846 0.000) 5.693 19.161 ( -56.968 -32.891 0.000) 65.781 20.772 ( -3.451 -1.993 0.000) 3.985 21.663 ( -7.030 -4.059 0.000) 8.117 ======================= Grid point 4 (5/132) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 21.948 12.672 0.000) 25.344 1.794 ( 10.366 5.985 0.000) 11.970 2.050 ( 5.572 3.217 0.000) 6.435 2.718 ( 15.954 9.211 0.000) 18.422 2.811 ( 18.638 10.761 0.000) 21.522 4.068 ( -1.692 -0.977 0.000) 1.954 5.236 ( 43.272 24.983 0.000) 49.966 5.825 ( 37.702 21.767 0.000) 43.535 8.168 ( 72.420 41.812 0.000) 83.624 8.236 ( 26.039 15.034 0.000) 30.068 8.809 ( 43.309 25.005 0.000) 50.009 10.276 ( -7.827 -4.519 0.000) 9.038 12.187 ( -2.824 -1.630 0.000) 3.261 12.649 ( -2.465 -1.423 0.000) 2.847 13.490 ( 17.458 10.079 0.000) 20.159 13.799 ( 11.255 6.498 0.000) 12.996 14.822 ( 6.908 3.988 0.000) 7.977 15.100 ( 7.095 4.096 0.000) 8.193 16.906 ( 6.133 3.541 0.000) 7.082 17.201 ( -32.069 -18.515 0.000) 37.031 18.236 ( 8.946 5.165 0.000) 10.330 18.396 ( -10.493 -6.058 0.000) 12.116 20.688 ( -4.130 -2.385 0.000) 4.769 21.486 ( -8.486 -4.900 0.000) 9.799 ======================= Grid point 5 (6/132) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 8.349 4.820 0.000) 9.640 2.180 ( 5.701 3.292 0.000) 6.583 2.205 ( 20.521 11.848 0.000) 23.695 3.088 ( 16.109 9.300 0.000) 18.601 3.222 ( 17.001 9.815 0.000) 19.631 4.025 ( -1.989 -1.149 0.000) 2.297 6.201 ( 40.370 23.307 0.000) 46.615 6.688 ( 36.780 21.235 0.000) 42.470 8.421 ( 4.163 2.404 0.000) 4.807 9.620 ( 36.542 21.097 0.000) 42.195 10.232 ( 20.725 11.965 0.000) 23.931 10.235 ( 65.626 37.889 0.000) 75.778 12.098 ( -4.933 -2.848 0.000) 5.696 12.568 ( -4.540 -2.621 0.000) 5.242 13.858 ( 14.346 8.283 0.000) 16.565 13.923 ( -1.325 -0.765 0.000) 1.529 14.990 ( 7.547 4.357 0.000) 8.714 15.271 ( 7.614 4.396 0.000) 8.792 16.518 ( -22.637 -13.069 0.000) 26.139 16.913 ( -2.977 -1.719 0.000) 3.438 18.331 ( 0.565 0.326 0.000) 0.652 18.524 ( 13.766 7.948 0.000) 15.896 20.566 ( -6.796 -3.924 0.000) 7.847 21.265 ( -10.877 -6.280 0.000) 12.559 ======================= Grid point 6 (7/132) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 6.773 3.910 0.000) 7.821 2.308 ( 5.314 3.068 0.000) 6.136 2.651 ( 18.085 10.442 0.000) 20.883 3.451 ( 15.206 8.779 0.000) 17.559 3.589 ( 14.779 8.532 0.000) 17.065 3.978 ( -2.086 -1.204 0.000) 2.408 7.084 ( 36.238 20.922 0.000) 41.845 7.497 ( 33.179 19.156 0.000) 38.312 8.531 ( 5.148 2.972 0.000) 5.945 9.632 ( -11.952 -6.900 0.000) 13.801 11.430 ( 59.581 34.399 0.000) 68.798 11.680 ( 58.960 34.040 0.000) 68.081 11.961 ( -6.990 -4.036 0.000) 8.071 12.443 ( -6.239 -3.602 0.000) 7.204 13.756 ( -11.391 -6.577 0.000) 13.154 14.146 ( 10.721 6.190 0.000) 12.380 15.162 ( 7.264 4.194 0.000) 8.388 15.444 ( 7.272 4.198 0.000) 8.397 16.204 ( -5.786 -3.341 0.000) 6.681 16.843 ( -2.289 -1.321 0.000) 2.643 18.359 ( 1.639 0.947 0.000) 1.893 18.806 ( 10.147 5.858 0.000) 11.716 20.357 ( -11.675 -6.741 0.000) 13.481 20.983 ( -13.591 -7.847 0.000) 15.694 ======================= Grid point 7 (8/132) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 5.233 3.021 0.000) 6.043 2.421 ( 4.460 2.575 0.000) 5.151 3.032 ( 14.976 8.647 0.000) 17.293 3.777 ( 12.892 7.443 0.000) 14.886 3.897 ( 11.863 6.849 0.000) 13.699 3.930 ( -1.992 -1.150 0.000) 2.300 7.860 ( 30.974 17.883 0.000) 35.766 8.199 ( 27.529 15.894 0.000) 31.788 8.637 ( 3.676 2.122 0.000) 4.245 9.320 ( -14.259 -8.233 0.000) 16.465 11.780 ( -8.570 -4.948 0.000) 9.896 12.288 ( -7.006 -4.045 0.000) 8.090 12.711 ( 50.642 29.238 0.000) 58.476 12.878 ( 41.434 23.922 0.000) 47.844 13.518 ( -5.079 -2.933 0.000) 5.865 14.358 ( 7.831 4.521 0.000) 9.042 15.318 ( 6.146 3.548 0.000) 7.097 15.600 ( 6.137 3.543 0.000) 7.086 16.193 ( 4.330 2.500 0.000) 5.000 16.825 ( 0.906 0.523 0.000) 1.046 18.404 ( 2.191 1.265 0.000) 2.530 18.978 ( 4.701 2.714 0.000) 5.428 20.021 ( -17.618 -10.172 0.000) 20.344 20.647 ( -15.349 -8.862 0.000) 17.723 ======================= Grid point 8 (9/132) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 3.590 2.073 0.000) 4.145 2.510 ( 3.214 1.856 0.000) 3.711 3.334 ( 11.068 6.390 0.000) 12.780 3.888 ( -1.620 -0.935 0.000) 1.870 4.034 ( 9.340 5.392 0.000) 10.785 4.130 ( 8.287 4.784 0.000) 9.568 8.497 ( 24.047 13.884 0.000) 27.768 8.689 ( 0.812 0.469 0.000) 0.938 8.750 ( 20.072 11.589 0.000) 23.177 9.005 ( -12.524 -7.231 0.000) 14.462 11.575 ( -8.895 -5.135 0.000) 10.271 12.131 ( -6.372 -3.679 0.000) 7.357 13.202 ( -2.042 -1.179 0.000) 2.357 13.718 ( 35.954 20.758 0.000) 41.516 13.888 ( 24.992 14.429 0.000) 28.858 14.513 ( 5.700 3.291 0.000) 6.581 15.440 ( 4.408 2.545 0.000) 5.090 15.722 ( 4.403 2.542 0.000) 5.084 16.419 ( 15.915 9.189 0.000) 18.377 16.894 ( 5.258 3.036 0.000) 6.072 18.452 ( 1.645 0.949 0.000) 1.899 19.020 ( -1.026 -0.592 0.000) 1.185 19.555 ( -22.365 -12.912 0.000) 25.825 20.300 ( -14.044 -8.108 0.000) 16.217 ======================= Grid point 9 (10/132) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 1.830 1.057 0.000) 2.113 2.567 ( 1.682 0.971 0.000) 1.942 3.533 ( 6.045 3.490 0.000) 6.980 3.858 ( -0.942 -0.544 0.000) 1.087 4.200 ( 4.916 2.838 0.000) 5.677 4.274 ( 4.239 2.447 0.000) 4.894 8.686 ( -0.628 -0.362 0.000) 0.725 8.770 ( -7.422 -4.285 0.000) 8.571 8.943 ( 14.034 8.103 0.000) 16.206 9.109 ( 10.781 6.224 0.000) 12.448 11.392 ( -6.392 -3.691 0.000) 7.381 12.009 ( -3.953 -2.282 0.000) 4.565 13.171 ( -0.223 -0.129 0.000) 0.257 14.270 ( 8.685 5.014 0.000) 10.028 14.338 ( 17.871 10.318 0.000) 20.635 14.615 ( 2.966 1.712 0.000) 3.425 15.518 ( 2.291 1.323 0.000) 2.645 15.800 ( 2.290 1.322 0.000) 2.645 16.900 ( 23.420 13.521 0.000) 27.043 17.055 ( 7.645 4.414 0.000) 8.828 18.450 ( -2.921 -1.686 0.000) 3.373 18.943 ( -4.888 -2.822 0.000) 5.645 19.047 ( -19.201 -11.085 0.000) 22.171 20.038 ( -7.994 -4.615 0.000) 9.230 ======================= Grid point 10 (11/132) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 3.604 ( -0.000 -0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 8.676 ( 0.000 0.000 0.000) 0.000 8.682 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.235 ( 0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 0.000) 0.000 11.962 ( 0.000 0.000 0.000) 0.000 13.173 ( 0.000 0.000 0.000) 0.000 14.357 ( 0.000 0.000 0.000) 0.000 14.549 ( 0.000 0.000 0.000) 0.000 14.642 ( -0.000 -0.000 0.000) 0.000 15.544 ( 0.000 0.000 0.000) 0.000 15.826 ( 0.000 0.000 0.000) 0.000 17.163 ( 0.000 0.000 0.000) 0.000 17.256 ( 0.000 0.000 0.000) 0.000 18.348 ( 0.000 0.000 0.000) 0.000 18.819 ( 0.000 0.000 0.000) 0.000 18.868 ( -0.000 -0.000 0.000) 0.000 19.946 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 22 (12/132) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 10.533 18.244 0.000) 21.067 1.034 ( 12.396 21.471 0.000) 24.793 1.632 ( 16.196 28.052 0.000) 32.392 1.812 ( 2.435 4.218 0.000) 4.870 1.989 ( 6.438 11.151 0.000) 12.877 2.995 ( 23.448 40.613 0.000) 46.896 3.746 ( 24.390 42.244 0.000) 48.779 4.113 ( 14.297 24.762 0.000) 28.593 4.645 ( 16.033 27.770 0.000) 32.066 4.957 ( 33.233 57.561 0.000) 66.466 8.815 ( -4.721 -8.177 0.000) 9.442 10.650 ( -3.635 -6.296 0.000) 7.270 12.275 ( 1.757 3.043 0.000) 3.513 12.527 ( 7.098 12.294 0.000) 14.196 12.740 ( 2.128 3.685 0.000) 4.255 12.930 ( 6.628 11.481 0.000) 13.257 14.547 ( 1.623 2.812 0.000) 3.247 14.809 ( 1.861 3.223 0.000) 3.722 15.524 ( 22.924 39.705 0.000) 45.848 17.491 ( 4.301 7.450 0.000) 8.603 18.442 ( -5.598 -9.696 0.000) 11.196 20.867 ( -1.812 -3.139 0.000) 3.625 21.217 ( -43.515 -75.369 0.000) 87.029 21.851 ( -3.323 -5.756 0.000) 6.647 ======================= Grid point 23 (13/132) ======================= q-point: ( 0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 15.982 18.212 0.000) 24.230 1.419 ( 11.076 14.671 0.000) 18.382 1.888 ( 3.799 4.173 0.000) 5.643 2.167 ( 16.321 19.161 0.000) 25.169 2.256 ( 10.936 11.724 0.000) 16.033 3.908 ( 32.264 42.204 0.000) 53.124 4.084 ( 1.973 1.726 0.000) 2.621 4.737 ( 24.313 31.538 0.000) 39.822 5.833 ( 55.169 60.915 0.000) 82.184 6.304 ( 52.520 58.311 0.000) 78.476 8.648 ( -5.108 -6.376 0.000) 8.170 10.508 ( -5.276 -6.526 0.000) 8.392 12.322 ( -2.929 7.535 0.000) 8.084 12.785 ( -3.798 8.630 0.000) 9.429 12.837 ( 16.404 8.224 0.000) 18.350 13.237 ( 16.640 7.346 0.000) 18.189 14.620 ( 3.642 2.474 0.000) 4.403 14.887 ( 3.704 2.238 0.000) 4.328 16.323 ( 24.622 32.095 0.000) 40.452 17.640 ( 3.021 6.651 0.000) 7.305 18.236 ( -6.277 -8.562 0.000) 10.616 19.661 ( -51.438 -60.490 0.000) 79.404 20.796 ( -2.535 -3.396 0.000) 4.237 21.718 ( -5.069 -5.926 0.000) 7.798 ======================= Grid point 24 (14/132) ======================= q-point: ( 0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 18.494 17.440 0.000) 25.420 1.714 ( 8.664 10.822 0.000) 13.863 2.004 ( 4.458 4.878 0.000) 6.609 2.570 ( 13.079 12.163 0.000) 17.860 2.630 ( 16.392 14.439 0.000) 21.845 4.079 ( -0.990 -1.372 0.000) 1.692 4.909 ( 34.056 41.829 0.000) 53.940 5.538 ( 29.025 34.924 0.000) 45.411 7.462 ( 63.388 55.851 0.000) 84.483 7.815 ( 53.454 50.498 0.000) 73.535 8.571 ( 4.638 0.657 0.000) 4.684 10.340 ( -6.331 -7.020 0.000) 9.453 12.320 ( -6.993 9.271 0.000) 11.613 12.783 ( -7.141 9.764 0.000) 12.097 13.230 ( 20.508 5.280 0.000) 21.177 13.602 ( 17.379 4.523 0.000) 17.958 14.719 ( 6.002 0.528 0.000) 6.025 14.969 ( 5.877 -2.951 0.000) 6.576 16.911 ( 9.763 21.960 0.000) 24.032 17.585 ( -20.366 -1.832 0.000) 20.448 18.130 ( 3.581 -3.312 0.000) 4.878 18.487 ( -21.535 -31.401 0.000) 38.076 20.714 ( -2.873 -3.940 0.000) 4.876 21.558 ( -6.450 -6.430 0.000) 9.108 ======================= Grid point 25 (15/132) ======================= q-point: ( 0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 6.940 8.849 0.000) 11.246 2.001 ( 18.718 15.794 0.000) 24.491 2.136 ( 4.672 5.433 0.000) 7.165 2.923 ( 14.414 11.096 0.000) 18.190 3.044 ( 15.961 12.343 0.000) 20.176 4.040 ( -1.499 -1.733 0.000) 2.291 5.896 ( 32.434 40.302 0.000) 51.732 6.400 ( 29.593 35.006 0.000) 45.838 8.419 ( 1.613 7.148 0.000) 7.327 9.063 ( 59.542 46.493 0.000) 75.544 9.526 ( 61.766 42.612 0.000) 75.039 10.166 ( -3.873 -6.014 0.000) 7.153 12.264 ( -10.102 9.113 0.000) 13.605 12.730 ( -9.901 9.219 0.000) 13.529 13.628 ( 19.740 4.111 0.000) 20.164 13.867 ( 8.221 0.523 0.000) 8.238 14.834 ( 8.759 -3.037 0.000) 9.271 15.025 ( 10.354 -12.980 0.000) 16.604 16.981 ( -34.215 -1.619 0.000) 34.253 17.082 ( -7.745 13.868 0.000) 15.884 18.253 ( 4.465 -8.141 0.000) 9.285 18.317 ( 15.880 2.668 0.000) 16.102 20.608 ( -4.151 -5.814 0.000) 7.144 21.361 ( -8.438 -7.731 0.000) 11.444 ======================= Grid point 26 (16/132) ======================= q-point: ( 0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 5.518 7.748 0.000) 9.512 2.270 ( 4.334 5.715 0.000) 7.173 2.461 ( 17.438 13.623 0.000) 22.129 3.282 ( 14.801 9.921 0.000) 17.818 3.423 ( 14.836 10.059 0.000) 17.925 3.995 ( -1.679 -1.849 0.000) 2.498 6.819 ( 29.091 38.036 0.000) 47.886 7.232 ( 27.453 32.196 0.000) 42.311 8.525 ( 2.368 8.599 0.000) 8.919 9.744 ( -7.310 -3.920 0.000) 8.295 10.762 ( 57.261 35.888 0.000) 67.578 11.002 ( 60.355 38.466 0.000) 71.571 12.154 ( -12.636 8.194 0.000) 15.061 12.626 ( -12.071 8.089 0.000) 14.531 13.843 ( -6.551 -7.269 0.000) 9.786 13.977 ( 15.634 4.091 0.000) 16.160 14.962 ( 11.846 -6.683 0.000) 13.601 15.111 ( 17.772 -16.815 0.000) 24.466 16.555 ( -22.425 13.614 0.000) 26.234 17.031 ( -11.470 12.485 0.000) 16.954 18.285 ( 5.322 -4.453 0.000) 6.939 18.628 ( 15.292 2.567 0.000) 15.506 20.438 ( -7.355 -9.185 0.000) 11.767 21.108 ( -10.984 -9.514 0.000) 14.532 ======================= Grid point 27 (17/132) ======================= q-point: ( 0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 4.047 6.953 0.000) 8.045 2.395 ( 3.490 5.709 0.000) 6.692 2.868 ( 15.237 11.199 0.000) 18.910 3.621 ( 13.792 8.060 0.000) 15.974 3.752 ( 12.955 7.580 0.000) 15.010 3.947 ( -1.687 -1.889 0.000) 2.532 7.649 ( 24.570 35.106 0.000) 42.850 7.967 ( 23.445 25.782 0.000) 34.848 8.664 ( 1.580 11.903 0.000) 12.007 9.472 ( -13.292 -8.909 0.000) 16.002 11.987 ( -11.172 7.526 0.000) 13.470 12.109 ( 51.273 32.207 0.000) 60.549 12.318 ( 47.996 27.613 0.000) 55.372 12.489 ( -9.567 9.535 0.000) 13.507 13.591 ( -9.340 -9.469 0.000) 13.301 14.243 ( 10.616 3.751 0.000) 11.259 15.115 ( 14.066 -7.515 0.000) 15.947 15.295 ( 19.682 -12.489 0.000) 23.310 16.417 ( -13.511 18.069 0.000) 22.562 16.967 ( -9.646 11.732 0.000) 15.188 18.338 ( 4.919 -2.640 0.000) 5.583 18.865 ( 10.198 0.309 0.000) 10.203 20.159 ( -12.243 -13.267 0.000) 18.053 20.794 ( -13.266 -11.048 0.000) 17.263 ======================= Grid point 28 (18/132) ======================= q-point: ( 0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 2.406 6.191 0.000) 6.642 2.501 ( 2.217 5.409 0.000) 5.846 3.205 ( 12.242 8.556 0.000) 14.935 3.901 ( -1.448 -1.812 0.000) 2.320 3.908 ( 11.370 5.559 0.000) 12.656 4.016 ( 10.279 4.897 0.000) 11.386 8.356 ( 18.717 30.960 0.000) 36.178 8.499 ( 14.996 8.998 0.000) 17.488 8.839 ( 1.246 22.748 0.000) 22.782 9.151 ( -13.213 -8.124 0.000) 15.511 11.794 ( -15.625 6.135 0.000) 16.787 12.310 ( -12.865 5.814 0.000) 14.118 13.161 ( 9.629 2.203 0.000) 9.878 13.247 ( 43.667 24.048 0.000) 49.851 13.586 ( 22.457 12.118 0.000) 25.518 14.424 ( 7.275 1.964 0.000) 7.536 15.297 ( 13.260 -3.424 0.000) 13.694 15.529 ( 17.519 -5.289 0.000) 18.300 16.431 ( -3.734 15.826 0.000) 16.261 16.939 ( -5.009 8.600 0.000) 9.952 18.399 ( 4.269 -1.496 0.000) 4.524 18.982 ( 4.228 -1.937 0.000) 4.650 19.751 ( -17.442 -16.717 0.000) 24.159 20.444 ( -13.736 -11.275 0.000) 17.770 ======================= Grid point 29 (19/132) ======================= q-point: ( 0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 0.609 5.342 0.000) 5.377 2.577 ( 0.627 4.823 0.000) 4.863 3.454 ( 8.189 5.579 0.000) 9.909 3.863 ( -0.895 -1.600 0.000) 1.833 4.116 ( 7.798 2.685 0.000) 8.247 4.200 ( 6.904 2.129 0.000) 7.224 8.656 ( 3.011 -1.427 0.000) 3.332 8.808 ( -0.555 -0.185 0.000) 0.585 8.967 ( 1.202 20.686 0.000) 20.721 9.157 ( 2.896 26.429 0.000) 26.587 11.589 ( -14.677 6.288 0.000) 15.967 12.158 ( -11.055 6.018 0.000) 12.587 13.157 ( 0.151 -2.745 0.000) 2.749 14.051 ( 27.774 12.307 0.000) 30.378 14.118 ( 16.829 8.437 0.000) 18.825 14.538 ( 5.332 -1.076 0.000) 5.440 15.493 ( 7.998 4.915 0.000) 9.387 15.765 ( 8.842 4.088 0.000) 9.741 16.653 ( 14.815 11.255 0.000) 18.605 16.975 ( 2.690 2.706 0.000) 3.816 18.440 ( 1.745 -2.070 0.000) 2.707 18.974 ( -1.744 -3.407 0.000) 3.828 19.249 ( -19.631 -17.116 0.000) 26.045 20.128 ( -10.131 -8.952 0.000) 13.520 ======================= Grid point 30 (20/132) ======================= q-point: ( 0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -1.272 4.369 0.000) 4.550 2.617 ( -1.130 3.988 0.000) 4.145 3.590 ( 2.827 2.217 0.000) 3.593 3.840 ( -0.004 -1.240 0.000) 1.240 4.226 ( 3.395 -0.284 0.000) 3.407 4.294 ( 3.048 -0.531 0.000) 3.094 8.663 ( 0.685 -1.674 0.000) 1.809 8.683 ( -2.446 -4.181 0.000) 4.844 9.246 ( -2.861 21.814 0.000) 22.000 9.381 ( -4.923 20.530 0.000) 21.112 11.443 ( -9.879 8.594 0.000) 13.094 12.064 ( -7.301 7.488 0.000) 10.458 13.153 ( 1.251 -1.574 0.000) 2.010 14.328 ( 4.125 1.055 0.000) 4.258 14.458 ( 12.345 1.844 0.000) 12.482 14.575 ( 2.081 -5.432 0.000) 5.817 15.637 ( -1.499 10.747 0.000) 10.851 15.885 ( -1.296 7.523 0.000) 7.634 17.061 ( 7.051 -5.163 0.000) 8.740 17.073 ( 19.280 1.525 0.000) 19.340 18.378 ( -4.640 -4.771 0.000) 6.655 18.848 ( -7.858 -8.091 0.000) 11.279 18.891 ( -3.061 -1.689 0.000) 3.496 19.947 ( -2.696 -4.533 0.000) 5.274 ======================= Grid point 43 (21/132) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 12.648 21.907 0.000) 25.296 1.697 ( 7.438 12.883 0.000) 14.876 1.990 ( 3.448 5.972 0.000) 6.895 2.519 ( 8.390 14.532 0.000) 16.780 2.554 ( 11.145 19.304 0.000) 22.291 4.079 ( -0.763 -1.321 0.000) 1.526 4.837 ( 28.490 49.346 0.000) 56.979 5.472 ( 23.664 40.988 0.000) 47.329 7.178 ( 41.490 71.862 0.000) 82.979 7.583 ( 39.439 68.310 0.000) 78.878 8.543 ( -1.903 -3.296 0.000) 3.806 10.359 ( -4.828 -8.362 0.000) 9.655 12.489 ( 4.339 7.516 0.000) 8.679 12.963 ( 4.294 7.438 0.000) 8.589 13.015 ( 6.227 10.786 0.000) 12.454 13.405 ( 6.061 10.498 0.000) 12.122 14.665 ( 1.155 2.001 0.000) 2.310 14.898 ( -1.082 -1.875 0.000) 2.165 16.947 ( 16.457 28.505 0.000) 32.914 17.767 ( 2.742 4.749 0.000) 5.484 18.077 ( -3.528 -6.111 0.000) 7.057 18.515 ( -29.141 -50.474 0.000) 58.282 20.718 ( -2.609 -4.520 0.000) 5.219 21.582 ( -4.486 -7.769 0.000) 8.971 ======================= Grid point 44 (22/132) ======================= q-point: ( 0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 14.897 19.728 0.000) 24.720 1.933 ( 6.303 10.911 0.000) 12.601 2.121 ( 4.216 6.706 0.000) 7.922 2.825 ( 10.775 13.443 0.000) 17.228 2.933 ( 12.520 15.594 0.000) 19.998 4.045 ( -1.219 -1.963 0.000) 2.311 5.831 ( 28.883 49.258 0.000) 57.101 6.322 ( 25.554 42.211 0.000) 49.344 8.504 ( -1.164 8.872 0.000) 8.948 8.636 ( 49.267 61.036 0.000) 78.439 9.010 ( 50.412 52.896 0.000) 73.072 10.176 ( -5.837 -9.387 0.000) 11.053 12.573 ( -7.868 15.147 0.000) 17.069 13.040 ( -8.243 14.964 0.000) 17.084 13.295 ( 18.575 1.953 0.000) 18.677 13.656 ( 14.507 1.324 0.000) 14.568 14.698 ( 2.877 -2.441 0.000) 3.773 14.790 ( -1.330 -15.236 0.000) 15.294 17.365 ( -0.169 22.426 0.000) 22.427 17.549 ( -31.372 -1.565 0.000) 31.411 18.000 ( 10.630 -16.776 0.000) 19.860 18.069 ( 10.127 -2.569 0.000) 10.448 20.610 ( -3.657 -6.613 0.000) 7.556 21.405 ( -6.432 -8.987 0.000) 11.052 ======================= Grid point 45 (23/132) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 5.085 10.070 0.000) 11.281 2.264 ( 4.138 7.416 0.000) 8.492 2.330 ( 15.161 16.927 0.000) 22.724 3.151 ( 12.346 11.683 0.000) 16.998 3.292 ( 12.769 12.269 0.000) 17.708 4.001 ( -1.427 -2.195 0.000) 2.618 6.793 ( 25.801 48.461 0.000) 54.901 7.159 ( 23.525 39.066 0.000) 45.603 8.609 ( 1.369 13.295 0.000) 13.366 9.814 ( 2.669 10.564 0.000) 10.895 10.218 ( 41.698 29.148 0.000) 50.876 10.418 ( 53.864 45.868 0.000) 70.747 12.532 ( -15.075 17.230 0.000) 22.894 12.994 ( -14.818 16.559 0.000) 22.221 13.665 ( 22.326 -0.162 0.000) 22.326 13.823 ( 2.785 -5.107 0.000) 5.817 14.639 ( 10.750 -22.726 0.000) 25.140 14.722 ( 5.905 -7.328 0.000) 9.411 17.111 ( -24.644 12.535 0.000) 27.649 17.419 ( -13.596 18.522 0.000) 22.977 18.075 ( 10.865 -9.643 0.000) 14.527 18.338 ( 18.969 -0.541 0.000) 18.977 20.448 ( -5.680 -10.420 0.000) 11.868 21.176 ( -8.773 -10.869 0.000) 13.968 ======================= Grid point 46 (24/132) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 3.689 9.678 0.000) 10.357 2.407 ( 3.354 7.958 0.000) 8.636 2.738 ( 14.127 13.890 0.000) 19.811 3.474 ( 12.715 9.206 0.000) 15.697 3.613 ( 12.144 8.894 0.000) 15.052 3.953 ( -1.504 -2.338 0.000) 2.780 7.674 ( 21.191 46.386 0.000) 50.998 7.879 ( 19.404 29.263 0.000) 35.112 8.814 ( 1.604 22.503 0.000) 22.560 9.605 ( -12.266 -8.490 0.000) 14.917 11.508 ( 52.980 37.521 0.000) 64.921 11.745 ( 51.616 35.573 0.000) 62.687 12.410 ( -18.523 17.046 0.000) 25.172 12.872 ( -17.656 16.102 0.000) 23.896 13.641 ( -9.048 -12.391 0.000) 15.343 14.031 ( 18.428 1.424 0.000) 18.483 14.771 ( 23.655 -15.224 0.000) 28.131 14.774 ( 11.453 -10.917 0.000) 15.822 16.899 ( -19.407 18.464 0.000) 26.787 17.336 ( -15.334 16.231 0.000) 22.329 18.169 ( 9.533 -6.786 0.000) 11.701 18.634 ( 15.690 -1.652 0.000) 15.777 20.196 ( -9.021 -15.137 0.000) 17.622 20.886 ( -11.129 -12.742 0.000) 16.918 ======================= Grid point 47 (25/132) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 1.999 9.353 0.000) 9.565 2.535 ( 1.999 8.214 0.000) 8.454 3.089 ( 12.178 10.771 0.000) 16.258 3.764 ( 11.709 6.106 0.000) 13.205 3.883 ( 10.677 5.439 0.000) 11.982 3.904 ( -1.387 -2.384 0.000) 2.758 8.370 ( 12.677 12.375 0.000) 17.715 8.432 ( 15.327 40.558 0.000) 43.358 9.117 ( 0.502 34.600 0.000) 34.604 9.306 ( -12.869 -5.559 0.000) 14.018 12.215 ( -19.331 15.224 0.000) 24.607 12.646 ( -7.422 13.066 0.000) 15.027 12.725 ( 45.441 28.874 0.000) 53.839 12.895 ( 24.624 20.558 0.000) 32.078 13.435 ( 1.521 -3.326 0.000) 3.657 14.299 ( 10.169 1.867 0.000) 10.339 14.932 ( 19.396 -9.451 0.000) 21.576 15.076 ( 25.069 -8.881 0.000) 26.596 16.778 ( -15.198 16.855 0.000) 22.695 17.220 ( -14.245 11.707 0.000) 18.439 18.267 ( 7.976 -4.148 0.000) 8.990 18.834 ( 10.053 -2.837 0.000) 10.445 19.832 ( -13.155 -19.279 0.000) 23.340 20.547 ( -12.490 -13.653 0.000) 18.504 ======================= Grid point 48 (26/132) ======================= q-point: ( 0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 0.050 8.882 0.000) 8.882 2.636 ( 0.224 8.094 0.000) 8.097 3.367 ( 9.284 7.553 0.000) 11.968 3.859 ( -1.001 -2.303 0.000) 2.511 3.992 ( 9.433 2.733 0.000) 9.821 4.086 ( 8.407 2.062 0.000) 8.657 8.579 ( 5.157 1.037 0.000) 5.260 8.829 ( -1.776 -0.257 0.000) 1.795 9.244 ( -1.116 33.732 0.000) 33.751 9.488 ( -1.750 39.288 0.000) 39.327 12.007 ( -20.983 14.699 0.000) 25.619 12.497 ( -16.944 12.240 0.000) 20.903 13.117 ( 0.874 -3.222 0.000) 3.339 13.654 ( 34.035 16.440 0.000) 37.798 13.866 ( 24.165 13.012 0.000) 27.446 14.430 ( 5.501 -1.286 0.000) 5.649 15.255 ( 22.663 0.138 0.000) 22.663 15.472 ( 26.244 -0.167 0.000) 26.244 16.719 ( -7.616 11.931 0.000) 14.154 17.079 ( -10.853 3.661 0.000) 11.454 18.351 ( 5.519 -3.117 0.000) 6.339 18.924 ( 3.859 -3.143 0.000) 4.977 19.371 ( -16.351 -20.778 0.000) 26.440 20.205 ( -11.079 -12.475 0.000) 16.684 ======================= Grid point 49 (27/132) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( -2.036 8.148 0.000) 8.399 2.701 ( -1.784 7.551 0.000) 7.759 3.553 ( 5.156 4.236 0.000) 6.673 3.825 ( -0.301 -2.124 0.000) 2.145 4.138 ( 6.102 -0.529 0.000) 6.125 4.211 ( 5.453 -0.990 0.000) 5.542 8.620 ( 1.711 -2.404 0.000) 2.951 8.681 ( -4.105 -7.403 0.000) 8.465 9.623 ( -4.401 39.477 0.000) 39.721 9.790 ( -8.238 36.628 0.000) 37.543 11.810 ( -18.265 15.357 0.000) 23.863 12.350 ( -13.768 12.531 0.000) 18.617 13.111 ( 1.391 -1.422 0.000) 1.989 14.202 ( 18.723 3.041 0.000) 18.969 14.233 ( 9.550 3.492 0.000) 10.169 14.481 ( 3.514 -3.902 0.000) 5.251 15.666 ( 15.336 11.930 0.000) 19.430 15.908 ( 14.505 9.813 0.000) 17.512 16.785 ( 8.541 0.259 0.000) 8.545 16.927 ( -3.281 -8.787 0.000) 9.380 18.371 ( 0.249 -4.581 0.000) 4.588 18.914 ( -12.618 -15.309 0.000) 19.839 18.916 ( -1.221 -1.751 0.000) 2.135 19.950 ( -5.382 -8.791 0.000) 10.307 ======================= Grid point 50 (28/132) ======================= q-point: ( 0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -4.111 7.121 0.000) 8.222 2.723 ( -3.810 6.600 0.000) 7.621 3.620 ( -0.453 0.785 0.000) 0.907 3.811 ( 0.936 -1.621 0.000) 1.872 4.189 ( 1.954 -3.385 0.000) 3.909 4.254 ( 1.995 -3.456 0.000) 3.991 8.605 ( 2.082 -3.607 0.000) 4.165 8.619 ( 1.574 -2.726 0.000) 3.148 9.791 ( -18.539 32.110 0.000) 37.078 9.905 ( -18.070 31.299 0.000) 36.141 11.721 ( -10.922 18.918 0.000) 21.845 12.290 ( -8.506 14.734 0.000) 17.013 13.120 ( 0.790 -1.368 0.000) 1.580 14.322 ( 0.826 -1.430 0.000) 1.652 14.384 ( 4.934 -8.547 0.000) 9.869 14.481 ( 1.923 -3.331 0.000) 3.847 15.890 ( -7.068 12.242 0.000) 14.136 16.081 ( -6.243 10.814 0.000) 12.487 16.838 ( 9.204 -15.941 0.000) 18.407 16.911 ( 9.789 -16.955 0.000) 19.578 18.308 ( 1.018 -1.764 0.000) 2.037 18.730 ( 2.370 -4.105 0.000) 4.741 18.887 ( -0.660 1.143 0.000) 1.320 19.859 ( 2.432 -4.212 0.000) 4.863 ======================= Grid point 65 (29/132) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 5.920 10.253 0.000) 11.839 2.267 ( 4.512 7.816 0.000) 9.025 2.283 ( 11.439 19.813 0.000) 22.878 3.101 ( 8.168 14.147 0.000) 16.335 3.240 ( 8.669 15.016 0.000) 17.338 4.002 ( -1.328 -2.299 0.000) 2.655 6.825 ( 28.606 49.548 0.000) 57.213 7.157 ( 23.083 39.982 0.000) 46.167 8.681 ( 6.757 11.703 0.000) 13.514 9.868 ( 35.674 61.789 0.000) 71.348 9.966 ( -6.562 -11.366 0.000) 13.124 10.158 ( 34.232 59.291 0.000) 68.463 12.859 ( 6.241 10.810 0.000) 12.482 13.311 ( 5.524 9.567 0.000) 11.047 13.359 ( 3.917 6.784 0.000) 7.834 13.685 ( 1.470 2.546 0.000) 2.940 14.414 ( -11.274 -19.527 0.000) 22.547 14.635 ( -1.991 -3.448 0.000) 3.981 17.516 ( -1.668 -2.890 0.000) 3.337 17.734 ( 6.399 11.083 0.000) 12.797 17.809 ( -1.430 -2.477 0.000) 2.860 18.069 ( 3.162 5.477 0.000) 6.325 20.443 ( -5.999 -10.391 0.000) 11.998 21.197 ( -6.911 -11.970 0.000) 13.821 ======================= Grid point 66 (30/132) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 4.810 10.366 0.000) 11.427 2.427 ( 4.286 8.727 0.000) 9.722 2.665 ( 11.691 16.432 0.000) 20.167 3.381 ( 9.424 11.212 0.000) 14.646 3.525 ( 9.152 11.001 0.000) 14.310 3.954 ( -1.459 -2.504 0.000) 2.898 7.774 ( 23.974 48.581 0.000) 54.174 7.857 ( 17.044 28.711 0.000) 33.389 8.998 ( 7.922 26.501 0.000) 27.660 9.714 ( -9.751 -9.514 0.000) 13.624 11.091 ( 41.752 47.682 0.000) 63.378 11.330 ( 40.302 45.292 0.000) 60.627 12.927 ( -15.835 21.735 0.000) 26.892 13.360 ( -14.833 19.314 0.000) 24.352 13.630 ( 23.765 -3.171 0.000) 23.975 13.652 ( -5.713 -11.933 0.000) 13.230 14.234 ( 16.612 -15.906 0.000) 23.000 14.575 ( 1.326 -6.859 0.000) 6.986 17.405 ( -17.879 15.596 0.000) 23.725 17.758 ( -13.554 13.438 0.000) 19.087 17.872 ( 14.204 -10.585 0.000) 17.714 18.315 ( 17.788 -0.375 0.000) 17.792 20.190 ( -8.487 -15.479 0.000) 17.653 20.928 ( -9.255 -13.997 0.000) 16.780 ======================= Grid point 67 (31/132) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 3.109 10.732 0.000) 11.173 2.583 ( 3.088 9.594 0.000) 10.079 3.007 ( 10.841 12.927 0.000) 16.871 3.642 ( 9.743 7.421 0.000) 12.247 3.771 ( 8.907 6.742 0.000) 11.171 3.903 ( -1.441 -2.630 0.000) 2.999 8.301 ( 10.422 13.522 0.000) 17.072 8.575 ( 15.421 38.783 0.000) 41.737 9.457 ( 5.498 39.935 0.000) 40.312 9.479 ( -9.252 0.364 0.000) 9.260 12.225 ( 40.248 33.852 0.000) 52.592 12.401 ( 37.412 29.707 0.000) 47.772 12.818 ( -20.615 23.700 0.000) 31.411 13.238 ( -20.489 17.955 0.000) 27.243 13.408 ( -4.325 -7.181 0.000) 8.383 14.034 ( 23.572 -1.300 0.000) 23.608 14.521 ( 27.339 -10.341 0.000) 29.229 14.565 ( 8.235 -9.385 0.000) 12.486 17.234 ( -18.563 14.077 0.000) 23.297 17.606 ( -16.620 8.932 0.000) 18.868 18.034 ( 13.239 -6.062 0.000) 14.561 18.593 ( 14.625 -1.249 0.000) 14.679 19.841 ( -11.255 -20.196 0.000) 23.121 20.604 ( -10.989 -15.300 0.000) 18.837 ======================= Grid point 68 (32/132) ======================= q-point: ( 0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 0.894 10.981 0.000) 11.017 2.719 ( 1.112 10.181 0.000) 10.242 3.291 ( 9.085 9.406 0.000) 13.077 3.853 ( -1.201 -2.625 0.000) 2.887 3.858 ( 9.031 3.281 0.000) 9.608 3.963 ( 7.997 2.533 0.000) 8.388 8.510 ( 4.992 3.100 0.000) 5.876 8.855 ( -3.289 -3.562 0.000) 4.848 9.634 ( 2.265 43.341 0.000) 43.400 9.939 ( 0.315 45.220 0.000) 45.221 12.571 ( -22.304 19.750 0.000) 29.792 12.914 ( -8.848 12.889 0.000) 15.634 13.092 ( -3.821 2.321 0.000) 4.471 13.249 ( 33.286 23.481 0.000) 40.735 13.598 ( 20.924 17.346 0.000) 27.179 14.316 ( 8.084 -0.112 0.000) 8.085 14.770 ( 26.966 -6.458 0.000) 27.728 14.939 ( 30.835 -5.159 0.000) 31.264 17.054 ( -16.152 10.025 0.000) 19.010 17.366 ( -17.276 1.516 0.000) 17.342 18.187 ( 9.604 -3.455 0.000) 10.206 18.787 ( 9.086 -0.916 0.000) 9.132 19.409 ( -13.546 -22.454 0.000) 26.224 20.259 ( -10.946 -14.916 0.000) 18.502 ======================= Grid point 69 (33/132) ======================= q-point: ( 0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -1.650 10.830 0.000) 10.955 2.820 ( -1.355 10.239 0.000) 10.329 3.502 ( 6.335 5.952 0.000) 8.692 3.811 ( -0.726 -2.505 0.000) 2.608 4.014 ( 7.300 -0.596 0.000) 7.325 4.095 ( 6.433 -1.216 0.000) 6.547 8.565 ( 1.803 -2.227 0.000) 2.865 8.678 ( -5.325 -9.546 0.000) 10.931 10.140 ( -2.052 50.241 0.000) 50.283 10.343 ( -6.632 45.504 0.000) 45.984 12.355 ( -23.888 19.469 0.000) 30.816 12.762 ( -17.902 13.359 0.000) 22.337 13.091 ( 0.392 1.220 0.000) 1.281 13.899 ( 22.340 8.436 0.000) 23.880 14.076 ( 14.760 8.351 0.000) 16.958 14.382 ( 3.521 -3.263 0.000) 4.801 15.304 ( 33.714 4.156 0.000) 33.969 15.503 ( 35.360 2.284 0.000) 35.433 16.870 ( -12.913 2.443 0.000) 13.142 17.035 ( -17.103 -8.664 0.000) 19.172 18.284 ( 5.023 -3.378 0.000) 6.054 18.889 ( 3.313 0.286 0.000) 3.325 18.961 ( -12.641 -19.177 0.000) 22.968 19.957 ( -7.523 -12.243 0.000) 14.369 ======================= Grid point 70 (34/132) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( -4.247 10.093 0.000) 10.950 2.873 ( -3.957 9.595 0.000) 10.379 3.622 ( 2.228 2.718 0.000) 3.514 3.781 ( 0.167 -2.266 0.000) 2.272 4.095 ( 4.561 -3.733 0.000) 5.894 4.161 ( 4.239 -4.058 0.000) 5.868 8.541 ( -0.554 -6.548 0.000) 6.572 8.558 ( 1.571 -3.692 0.000) 4.013 10.486 ( -15.317 46.164 0.000) 48.639 10.587 ( -16.810 42.426 0.000) 45.635 12.178 ( -18.408 20.939 0.000) 27.880 12.626 ( -12.834 14.334 0.000) 19.240 13.113 ( -0.138 1.864 0.000) 1.869 14.198 ( 9.626 -2.425 0.000) 9.927 14.277 ( 4.236 1.379 0.000) 4.455 14.398 ( 3.025 -4.568 0.000) 5.479 15.929 ( 25.083 13.214 0.000) 28.351 16.119 ( 25.748 9.469 0.000) 27.434 16.607 ( -12.773 -22.739 0.000) 26.081 16.623 ( -8.769 -15.627 0.000) 17.919 18.283 ( -0.213 -3.419 0.000) 3.426 18.671 ( -2.926 -9.046 0.000) 9.507 18.919 ( -0.681 1.973 0.000) 2.087 19.782 ( -0.617 -8.018 0.000) 8.041 ======================= Grid point 86 (35/132) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 5.748 9.956 0.000) 11.496 2.606 ( 5.269 9.126 0.000) 10.538 2.977 ( 8.515 14.749 0.000) 17.030 3.592 ( 5.631 9.754 0.000) 11.263 3.725 ( 5.157 8.933 0.000) 10.314 3.902 ( -1.534 -2.658 0.000) 3.069 8.279 ( 8.378 14.510 0.000) 16.755 8.639 ( 19.253 33.348 0.000) 38.507 9.574 ( 0.055 0.095 0.000) 0.110 9.628 ( 19.838 34.361 0.000) 39.677 12.026 ( 26.150 45.293 0.000) 52.300 12.204 ( 24.042 41.641 0.000) 48.083 13.334 ( 7.615 13.189 0.000) 15.230 13.395 ( -6.794 -11.768 0.000) 13.588 13.593 ( 3.085 5.343 0.000) 6.169 13.696 ( 5.769 9.993 0.000) 11.539 14.061 ( 1.037 1.795 0.000) 2.073 14.463 ( -2.424 -4.198 0.000) 4.848 17.619 ( -3.701 -6.410 0.000) 7.401 17.740 ( 5.300 9.179 0.000) 10.600 17.849 ( -2.907 -5.036 0.000) 5.815 18.407 ( 5.746 9.952 0.000) 11.491 19.835 ( -11.516 -19.947 0.000) 23.033 20.623 ( -9.469 -16.401 0.000) 18.938 ======================= Grid point 87 (36/132) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 3.792 10.907 0.000) 11.548 2.783 ( 3.790 10.330 0.000) 11.003 3.247 ( 7.732 11.049 0.000) 13.486 3.765 ( 5.909 4.913 0.000) 7.685 3.849 ( -1.424 -2.679 0.000) 3.034 3.878 ( 5.114 4.038 0.000) 6.516 8.472 ( 3.760 4.552 0.000) 5.904 8.869 ( -3.598 -5.476 0.000) 6.552 9.947 ( 13.620 42.425 0.000) 44.557 10.291 ( 11.909 41.645 0.000) 43.315 12.833 ( 20.801 26.665 0.000) 33.819 12.911 ( 16.577 21.034 0.000) 26.781 13.237 ( -2.219 -2.882 0.000) 3.637 13.344 ( -17.626 28.595 0.000) 33.591 13.735 ( -12.167 24.966 0.000) 27.773 13.979 ( 31.254 -3.829 0.000) 31.488 14.345 ( 29.282 -7.359 0.000) 30.193 14.415 ( 3.392 -5.629 0.000) 6.572 17.403 ( -14.660 1.394 0.000) 14.726 17.629 ( -13.882 -7.067 0.000) 15.578 17.973 ( 11.754 1.112 0.000) 11.806 18.632 ( 9.562 5.556 0.000) 11.059 19.408 ( -12.776 -22.612 0.000) 25.972 20.286 ( -10.210 -16.369 0.000) 19.292 ======================= Grid point 88 (37/132) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 0.839 11.750 0.000) 11.780 2.935 ( 1.061 11.347 0.000) 11.396 3.460 ( 6.137 7.409 0.000) 9.621 3.801 ( -1.095 -2.540 0.000) 2.766 3.892 ( 5.861 0.016 0.000) 5.861 3.982 ( 4.955 -0.718 0.000) 5.007 8.521 ( 0.921 -1.602 0.000) 1.848 8.676 ( -6.139 -10.803 0.000) 12.425 10.625 ( 7.261 51.978 0.000) 52.483 10.850 ( 2.632 44.922 0.000) 44.999 12.974 ( -21.900 19.979 0.000) 29.644 13.113 ( -2.934 7.501 0.000) 8.054 13.182 ( -9.944 7.167 0.000) 12.257 13.652 ( 17.222 16.611 0.000) 23.927 13.960 ( 9.014 17.487 0.000) 19.674 14.298 ( 4.127 -1.600 0.000) 4.427 14.681 ( 36.410 -2.388 0.000) 36.488 14.861 ( 36.463 -2.911 0.000) 36.579 17.145 ( -15.704 -1.618 0.000) 15.787 17.252 ( -18.202 -12.658 0.000) 22.170 18.147 ( 7.817 -0.220 0.000) 7.820 18.822 ( 6.458 4.378 0.000) 7.802 18.972 ( -11.770 -20.422 0.000) 23.570 19.964 ( -8.646 -14.428 0.000) 16.820 ======================= Grid point 89 (38/132) ======================= q-point: ( 0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -2.726 11.893 0.000) 12.201 3.039 ( -2.483 11.589 0.000) 11.852 3.603 ( 3.695 4.120 0.000) 5.534 3.762 ( -0.628 -2.312 0.000) 2.395 3.968 ( 5.263 -3.983 0.000) 6.600 4.037 ( 4.614 -4.516 0.000) 6.456 8.495 ( -2.856 -8.465 0.000) 8.934 8.499 ( 0.600 -4.009 0.000) 4.054 11.177 ( -5.363 52.891 0.000) 53.163 11.261 ( -8.081 45.509 0.000) 46.221 12.755 ( -24.112 19.971 0.000) 31.309 12.988 ( -14.673 8.331 0.000) 16.873 13.180 ( -2.606 8.163 0.000) 8.569 14.013 ( 12.194 3.806 0.000) 12.774 14.220 ( 6.017 6.634 0.000) 8.957 14.304 ( 1.900 -4.700 0.000) 5.070 15.371 ( 41.073 0.804 0.000) 41.080 15.507 ( 39.898 -3.799 0.000) 40.078 16.753 ( -21.656 -17.996 0.000) 28.158 16.807 ( -18.187 -7.811 0.000) 19.794 18.234 ( 3.011 -1.167 0.000) 3.229 18.643 ( -6.018 -12.386 0.000) 13.770 18.939 ( 2.048 4.427 0.000) 4.877 19.724 ( -3.774 -11.000 0.000) 11.629 ======================= Grid point 90 (39/132) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( -6.217 10.768 0.000) 12.434 3.076 ( -6.043 10.467 0.000) 12.086 3.661 ( -0.654 1.134 0.000) 1.309 3.740 ( 0.942 -1.631 0.000) 1.883 3.994 ( 3.630 -6.288 0.000) 7.260 4.054 ( 3.719 -6.441 0.000) 7.437 8.426 ( 2.797 -4.844 0.000) 5.594 8.482 ( 2.152 -3.727 0.000) 4.304 11.416 ( -26.311 45.572 0.000) 52.622 11.430 ( -23.316 40.385 0.000) 46.633 12.625 ( -13.642 23.629 0.000) 27.285 12.889 ( -6.606 11.442 0.000) 13.212 13.201 ( -4.344 7.524 0.000) 8.688 14.143 ( 1.482 -2.568 0.000) 2.965 14.290 ( 3.612 -6.257 0.000) 7.225 14.303 ( -0.890 1.541 0.000) 1.780 15.947 ( 15.986 -27.689 0.000) 31.972 15.969 ( 16.785 -29.072 0.000) 33.569 16.265 ( -2.902 5.027 0.000) 5.804 16.484 ( -4.118 7.132 0.000) 8.236 18.246 ( 0.410 -0.711 0.000) 0.821 18.534 ( 2.976 -5.154 0.000) 5.952 18.980 ( -2.122 3.676 0.000) 4.244 19.634 ( 3.875 -6.711 0.000) 7.749 ======================= Grid point 108 (40/132) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( 5.764 9.983 0.000) 11.527 2.987 ( 5.686 9.848 0.000) 11.372 3.443 ( 4.927 8.533 0.000) 9.853 3.798 ( -1.398 -2.421 0.000) 2.796 3.836 ( 1.303 2.257 0.000) 2.606 3.931 ( 0.757 1.311 0.000) 1.514 8.505 ( -0.454 -0.787 0.000) 0.908 8.675 ( -6.466 -11.199 0.000) 12.932 10.838 ( 25.308 43.835 0.000) 50.616 11.065 ( 20.419 35.368 0.000) 40.839 13.213 ( 4.268 7.393 0.000) 8.536 13.253 ( 2.834 4.908 0.000) 5.668 13.261 ( 8.504 14.729 0.000) 17.007 13.798 ( 2.876 4.982 0.000) 5.752 14.047 ( 13.530 23.435 0.000) 27.060 14.231 ( 3.348 5.799 0.000) 6.696 14.271 ( 11.186 19.375 0.000) 22.372 14.336 ( -1.343 -2.327 0.000) 2.687 17.292 ( -6.523 -11.298 0.000) 13.046 17.355 ( -11.131 -19.280 0.000) 22.262 18.063 ( 3.619 6.268 0.000) 7.238 18.782 ( 4.879 8.451 0.000) 9.758 18.970 ( -11.788 -20.418 0.000) 23.576 19.967 ( -8.804 -15.249 0.000) 17.608 ======================= Grid point 109 (41/132) ======================= q-point: ( 0.30 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 2.075 11.484 0.000) 11.670 3.164 ( 2.200 11.453 0.000) 11.663 3.585 ( 3.562 5.084 0.000) 6.208 3.755 ( -1.006 -2.073 0.000) 2.304 3.860 ( 2.137 -3.148 0.000) 3.805 3.936 ( 1.443 -3.828 0.000) 4.091 8.464 ( -1.002 -3.627 0.000) 3.763 8.471 ( -4.602 -9.168 0.000) 10.259 11.638 ( 13.060 48.605 0.000) 50.329 11.687 ( 8.898 38.068 0.000) 39.094 13.217 ( -6.227 0.279 0.000) 6.234 13.331 ( -16.615 14.662 0.000) 22.159 13.370 ( -2.268 13.952 0.000) 14.135 13.894 ( 6.030 7.264 0.000) 9.441 14.267 ( -2.270 -0.838 0.000) 2.420 14.270 ( -2.777 13.078 0.000) 13.369 14.676 ( 35.690 1.847 0.000) 35.737 14.810 ( 32.818 -2.544 0.000) 32.916 16.901 ( -16.961 -21.077 0.000) 27.054 16.991 ( -13.499 -12.732 0.000) 18.556 18.177 ( 3.781 2.734 0.000) 4.666 18.630 ( -7.363 -13.506 0.000) 15.383 18.941 ( 4.130 6.954 0.000) 8.087 19.694 ( -6.310 -12.428 0.000) 13.938 ======================= Grid point 110 (42/132) ======================= q-point: ( 0.35 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( -3.447 11.920 0.000) 12.409 3.275 ( -3.368 11.915 0.000) 12.382 3.667 ( 1.690 2.352 0.000) 2.896 3.722 ( -0.647 -1.656 0.000) 1.778 3.858 ( 3.776 -6.959 0.000) 7.918 3.917 ( 3.405 -7.405 0.000) 8.150 8.351 ( -0.345 -5.735 0.000) 5.746 8.420 ( 0.563 -3.623 0.000) 3.667 12.099 ( -6.497 36.643 0.000) 37.215 12.205 ( -6.767 48.914 0.000) 49.380 13.069 ( -7.482 -0.254 0.000) 7.486 13.120 ( -20.775 15.855 0.000) 26.134 13.443 ( -8.688 18.992 0.000) 20.885 14.076 ( 8.150 1.890 0.000) 8.367 14.200 ( -2.787 -4.268 0.000) 5.097 14.349 ( -0.526 6.062 0.000) 6.084 15.249 ( 33.455 -15.086 0.000) 36.699 15.274 ( 30.220 -20.574 0.000) 36.558 16.420 ( -14.731 -12.707 0.000) 19.455 16.645 ( -11.351 -6.319 0.000) 12.991 18.239 ( 0.995 1.407 0.000) 1.723 18.458 ( -0.929 -6.794 0.000) 6.857 19.049 ( 0.200 6.245 0.000) 6.249 19.521 ( -0.392 -9.341 0.000) 9.349 ======================= Grid point 129 (43/132) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( 5.490 9.509 0.000) 10.980 3.380 ( 5.611 9.719 0.000) 11.223 3.662 ( 1.580 2.736 0.000) 3.159 3.721 ( -0.770 -1.334 0.000) 1.541 3.773 ( -2.966 -5.138 0.000) 5.933 3.836 ( -3.349 -5.801 0.000) 6.699 8.326 ( -2.990 -5.178 0.000) 5.979 8.396 ( -1.580 -2.736 0.000) 3.160 12.333 ( 15.102 26.157 0.000) 30.204 12.517 ( 22.066 38.220 0.000) 44.133 13.133 ( -4.534 -7.854 0.000) 9.069 13.487 ( -0.628 -1.088 0.000) 1.256 13.708 ( 10.422 18.052 0.000) 20.844 13.959 ( 0.673 1.166 0.000) 1.347 14.281 ( 1.004 1.739 0.000) 2.008 14.449 ( 2.188 3.789 0.000) 4.375 14.745 ( 2.518 4.361 0.000) 5.036 14.752 ( -1.564 -2.710 0.000) 3.129 16.485 ( -10.585 -18.334 0.000) 21.170 16.715 ( -7.245 -12.548 0.000) 14.489 18.237 ( 1.723 2.984 0.000) 3.446 18.432 ( -3.898 -6.752 0.000) 7.797 19.082 ( 3.963 6.864 0.000) 7.926 19.475 ( -5.429 -9.403 0.000) 10.858 ======================= Grid point 130 (44/132) ======================= q-point: ( 0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( -5.621 9.737 0.000) 11.243 3.501 ( -5.832 10.101 0.000) 11.663 3.697 ( -0.254 0.441 0.000) 0.509 3.699 ( 0.167 -0.291 0.000) 0.335 3.700 ( 4.681 -8.108 0.000) 9.362 3.752 ( 4.904 -8.494 0.000) 9.808 8.273 ( 1.170 -2.026 0.000) 2.340 8.367 ( 0.827 -1.432 0.000) 1.654 12.655 ( -10.511 18.205 0.000) 21.022 12.991 ( 3.910 -6.773 0.000) 7.820 13.022 ( -16.055 27.808 0.000) 32.110 13.352 ( -3.827 6.628 0.000) 7.654 13.944 ( -16.626 28.796 0.000) 33.251 13.977 ( 4.644 -8.043 0.000) 9.288 14.304 ( -7.702 13.340 0.000) 15.404 14.443 ( -1.776 3.077 0.000) 3.553 14.730 ( 17.609 -30.499 0.000) 35.217 14.801 ( 14.637 -25.352 0.000) 29.274 16.280 ( 1.457 -2.524 0.000) 2.915 16.577 ( 0.697 -1.207 0.000) 1.394 18.278 ( -1.268 2.196 0.000) 2.536 18.356 ( 2.053 -3.556 0.000) 4.106 19.177 ( -3.509 6.077 0.000) 7.017 19.355 ( 4.042 -7.002 0.000) 8.085 ======================= Grid point 421 (45/132) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.000 0.000 20.078) 20.078 0.404 ( 0.000 0.000 20.078) 20.078 1.311 ( 0.000 0.000 -24.565) 24.565 1.311 ( 0.000 0.000 -24.565) 24.565 1.476 ( 0.000 -0.000 70.645) 70.645 2.502 ( -0.000 0.000 28.426) 28.426 2.502 ( -0.000 0.000 28.426) 28.426 3.464 ( -0.000 -0.000 -14.237) 14.237 3.464 ( 0.000 0.000 -14.237) 14.237 3.989 ( 0.000 0.000 -43.323) 43.323 9.364 ( 0.000 -0.000 30.329) 30.329 10.659 ( 0.000 -0.000 -21.306) 21.306 12.292 ( 0.000 0.000 5.648) 5.648 12.292 ( -0.000 0.000 5.648) 5.648 12.599 ( 0.000 -0.000 -6.216) 6.216 12.599 ( 0.000 0.000 -6.216) 6.216 14.531 ( 0.000 0.000 3.830) 3.830 14.531 ( -0.000 -0.000 3.830) 3.830 14.708 ( -0.000 -0.000 -3.025) 3.025 14.708 ( 0.000 0.000 -3.025) 3.025 21.067 ( 0.000 -0.000 12.029) 12.029 21.783 ( 0.000 0.000 -16.934) 16.934 23.260 ( -0.000 0.000 11.646) 11.646 23.683 ( -0.000 0.000 -6.072) 6.072 ======================= Grid point 422 (46/132) ======================= q-point: ( 0.05 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 21.769 12.568 11.452) 27.622 1.019 ( 26.583 15.348 15.483) 34.380 1.465 ( 10.425 6.019 -20.338) 23.633 1.575 ( 10.801 6.236 59.083) 60.385 1.625 ( 17.437 10.067 -15.665) 25.510 2.741 ( 20.918 12.077 24.927) 34.710 3.071 ( 44.602 25.751 18.855) 54.845 3.637 ( 14.907 8.607 -13.588) 21.930 3.973 ( 39.782 22.968 -15.153) 48.371 4.014 ( 6.584 3.801 -39.138) 39.869 9.287 ( -6.099 -3.521 30.036) 30.851 10.547 ( -6.357 -3.670 -19.585) 20.915 12.296 ( 0.322 0.186 5.665) 5.677 12.406 ( 9.755 5.632 5.419) 12.500 12.605 ( 0.448 0.259 -6.256) 6.278 12.709 ( 9.539 5.507 -6.348) 12.712 14.552 ( 1.862 1.075 3.886) 4.441 14.732 ( 2.062 1.190 -3.064) 3.880 14.980 ( 34.488 19.912 7.812) 40.583 15.847 ( 56.683 32.726 -50.243) 82.512 20.803 ( -65.412 -37.766 54.342) 93.048 21.241 ( -46.243 -26.698 57.447) 78.430 21.695 ( -10.487 -6.055 -18.421) 22.044 22.453 ( -58.850 -33.977 1.522) 67.971 ======================= Grid point 423 (47/132) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 17.737 10.240 7.185) 21.704 1.386 ( 10.591 6.114 37.390) 39.339 1.686 ( 8.241 4.758 -11.807) 15.164 1.971 ( 17.520 10.115 9.532) 22.363 1.997 ( 17.881 10.324 6.373) 21.609 3.426 ( 36.702 21.190 16.776) 45.579 3.712 ( 5.061 2.922 -27.817) 28.424 4.136 ( 27.910 16.114 -11.706) 34.287 4.820 ( 66.093 38.159 0.155) 76.318 5.230 ( 64.640 37.320 -9.907) 75.294 9.118 ( -7.891 -4.556 30.221) 31.565 10.394 ( -6.838 -3.948 -20.674) 22.131 12.302 ( 0.082 0.047 5.722) 5.723 12.615 ( 0.314 0.181 -6.363) 6.373 12.716 ( 16.387 9.461 5.236) 19.633 13.011 ( 15.893 9.176 -6.116) 19.344 14.617 ( 3.757 2.169 4.018) 5.912 14.802 ( 4.041 2.333 -3.161) 5.636 15.873 ( 38.916 22.468 11.155) 46.300 16.826 ( 30.854 17.814 -37.694) 51.866 19.275 ( -47.835 -27.618 51.640) 75.615 20.589 ( -72.950 -42.118 -15.201) 85.596 21.028 ( -4.045 -2.335 16.309) 16.964 21.727 ( -8.662 -5.001 -9.043) 13.484 ======================= Grid point 424 (48/132) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 12.768 7.371 4.732) 15.484 1.655 ( 13.523 7.807 33.534) 36.992 1.855 ( 6.814 3.934 -6.416) 10.152 2.323 ( 15.089 8.712 -4.235) 17.931 2.445 ( 19.096 11.025 10.816) 24.559 3.745 ( 0.435 0.251 -31.580) 31.584 4.348 ( 42.177 24.351 11.182) 49.969 4.880 ( 35.773 20.654 -9.448) 42.374 6.487 ( 74.657 43.103 4.045) 86.301 6.815 ( 70.812 40.883 -7.018) 82.067 8.960 ( -4.919 -2.840 30.383) 30.910 10.236 ( -6.823 -3.939 -20.572) 22.029 12.293 ( -0.988 -0.570 5.823) 5.933 12.612 ( -0.711 -0.410 -6.493) 6.544 13.125 ( 18.395 10.620 5.057) 21.834 13.401 ( 17.117 9.882 -5.584) 20.539 14.724 ( 5.550 3.204 4.146) 7.633 14.916 ( 5.789 3.342 -3.270) 7.442 16.640 ( 25.487 14.715 10.325) 31.189 17.332 ( 11.953 6.901 -20.089) 24.374 18.455 ( -24.664 -14.240 18.054) 33.719 19.067 ( -53.774 -31.047 -8.960) 62.736 20.937 ( -4.049 -2.338 14.592) 15.323 21.562 ( -6.871 -3.967 -9.721) 12.548 ======================= Grid point 425 (49/132) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 9.806 5.661 3.149) 11.752 2.006 ( 16.650 9.613 24.576) 31.203 2.007 ( 6.462 3.731 -3.805) 8.375 2.676 ( 15.543 8.974 -4.626) 18.534 2.869 ( 17.760 10.254 6.754) 21.591 3.764 ( 1.308 0.755 -26.509) 26.552 5.326 ( 42.245 24.390 8.275) 49.477 5.742 ( 38.351 22.142 -7.699) 44.948 8.139 ( 62.394 36.023 2.993) 72.109 8.359 ( 57.532 33.216 0.810) 66.437 9.011 ( 19.532 11.277 21.979) 31.492 10.089 ( -5.318 -3.070 -17.807) 18.836 12.251 ( -2.757 -1.592 5.952) 6.750 12.577 ( -2.499 -1.443 -6.596) 7.199 13.533 ( 16.561 9.562 4.020) 19.541 13.751 ( 12.181 7.033 -4.377) 14.731 14.869 ( 6.920 3.995 4.215) 9.035 15.065 ( 7.058 4.075 -3.361) 8.816 16.940 ( -0.605 -0.349 3.533) 3.601 17.168 ( -24.743 -14.285 -3.806) 28.823 18.213 ( 2.896 1.672 -0.072) 3.344 18.372 ( -5.656 -3.266 -3.192) 7.270 20.834 ( -5.135 -2.965 12.888) 14.187 21.392 ( -8.107 -4.681 -8.964) 12.961 ======================= Grid point 426 (50/132) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 8.016 4.628 2.193) 9.513 2.153 ( 6.155 3.554 -2.491) 7.531 2.401 ( 17.247 9.958 17.444) 26.475 3.034 ( 15.416 8.900 -5.880) 18.747 3.261 ( 16.237 9.374 4.222) 19.218 3.804 ( 2.087 1.205 -18.694) 18.849 6.273 ( 39.761 22.956 6.669) 46.394 6.617 ( 37.231 21.496 -6.522) 43.483 8.661 ( 3.990 2.304 20.974) 21.474 9.525 ( 21.677 12.515 -11.177) 27.413 10.141 ( 53.142 30.681 -1.034) 61.371 10.283 ( 47.574 27.467 -1.086) 54.944 12.164 ( -4.852 -2.801 6.099) 8.282 12.495 ( -4.569 -2.638 -6.668) 8.503 13.865 ( 11.433 6.601 0.718) 13.221 13.914 ( 1.883 1.087 -0.908) 2.356 15.037 ( 7.535 4.350 4.224) 9.672 15.235 ( 7.590 4.382 -3.423) 9.409 16.538 ( -20.616 -11.903 2.892) 23.981 16.841 ( -7.905 -4.564 -7.067) 11.543 18.327 ( 5.229 3.019 1.952) 6.345 18.524 ( 11.783 6.803 -1.927) 13.742 20.689 ( -7.758 -4.479 10.947) 14.145 21.180 ( -10.478 -6.050 -8.076) 14.547 ======================= Grid point 427 (51/132) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 6.584 3.801 1.639) 7.777 2.288 ( 5.555 3.207 -1.795) 6.661 2.785 ( 15.892 9.175 12.388) 22.141 3.372 ( 13.571 7.835 -8.344) 17.753 3.612 ( 14.180 8.187 2.400) 16.549 3.860 ( 2.876 1.661 -9.315) 9.889 7.145 ( 35.749 20.640 5.563) 41.653 7.436 ( 33.587 19.391 -5.616) 39.187 8.724 ( 2.165 1.250 17.211) 17.391 9.496 ( -9.600 -5.542 -12.860) 16.978 11.475 ( 58.882 33.996 4.021) 68.110 11.651 ( 58.283 33.650 -2.798) 67.358 12.028 ( -6.858 -3.959 6.308) 10.124 12.369 ( -6.324 -3.651 -6.789) 9.971 13.815 ( -7.724 -4.459 5.510) 10.483 14.099 ( 7.974 4.604 -4.729) 10.351 15.209 ( 7.248 4.185 4.202) 9.366 15.407 ( 7.259 4.191 -3.460) 9.068 16.245 ( -5.467 -3.156 4.894) 7.988 16.708 ( -3.165 -1.827 -12.074) 12.615 18.428 ( 3.369 1.945 6.966) 7.979 18.770 ( 8.709 5.028 -4.424) 10.986 20.465 ( -11.907 -6.874 9.716) 16.835 20.907 ( -13.235 -7.641 -7.258) 16.919 ======================= Grid point 428 (52/132) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 5.132 2.963 1.333) 6.074 2.406 ( 4.587 2.648 -1.424) 5.484 3.123 ( 13.329 7.696 8.555) 17.609 3.632 ( 8.332 4.810 -11.831) 15.249 3.908 ( 11.271 6.508 1.199) 13.070 3.951 ( 5.556 3.208 0.367) 6.426 7.909 ( 30.442 17.576 4.509) 35.440 8.148 ( 28.003 16.168 -4.677) 32.672 8.757 ( 0.421 0.243 10.686) 10.697 9.237 ( -12.130 -7.003 -7.881) 16.071 11.852 ( -8.321 -4.804 6.693) 11.710 12.211 ( -7.216 -4.166 -7.103) 10.949 12.711 ( 45.951 26.530 0.609) 53.063 12.837 ( 42.180 24.352 -3.694) 48.845 13.671 ( -0.802 -0.463 13.519) 13.551 14.265 ( 7.352 4.245 -9.149) 12.481 15.364 ( 6.136 3.543 4.181) 8.228 15.563 ( 6.133 3.541 -3.475) 7.888 16.240 ( 4.478 2.586 5.303) 7.407 16.698 ( 2.139 1.235 -11.463) 11.726 18.481 ( 1.268 0.732 7.797) 7.934 18.907 ( 2.939 1.697 -7.235) 7.991 20.139 ( -16.275 -9.396 10.436) 21.496 20.577 ( -15.112 -8.725 -6.681) 18.685 ======================= Grid point 429 (53/132) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 3.540 2.044 1.175) 4.254 2.497 ( 3.275 1.891 -1.235) 3.978 3.392 ( 9.830 5.675 5.501) 12.613 3.752 ( 2.814 1.625 -9.747) 10.274 4.099 ( 6.978 4.029 3.206) 8.671 4.137 ( 8.021 4.631 0.501) 9.275 8.533 ( 23.426 13.525 3.286) 27.249 8.711 ( 20.608 11.898 -3.572) 24.062 8.741 ( -1.665 -0.961 4.727) 5.103 8.965 ( -11.028 -6.367 -3.845) 13.302 11.655 ( -8.487 -4.900 7.381) 12.268 12.047 ( -6.709 -3.873 -7.703) 10.925 13.236 ( 3.563 2.057 4.134) 5.833 13.618 ( 24.675 14.246 -10.171) 30.253 14.010 ( 25.367 14.646 12.445) 31.826 14.483 ( 12.015 6.937 -4.305) 14.526 15.486 ( 4.406 2.544 4.173) 6.580 15.685 ( 4.403 2.542 -3.478) 6.160 16.458 ( 14.908 8.607 4.281) 17.738 16.808 ( 7.543 4.355 -8.147) 11.926 18.482 ( -1.489 -0.860 4.343) 4.671 18.890 ( -5.006 -2.890 -10.584) 12.060 19.741 ( -17.271 -9.972 14.421) 24.611 20.234 ( -13.967 -8.064 -6.469) 17.377 ======================= Grid point 430 (54/132) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 1.811 1.045 1.104) 2.364 2.554 ( 1.706 0.985 -1.149) 2.281 3.568 ( 5.334 3.079 3.359) 7.015 3.790 ( 0.831 0.480 -5.651) 5.731 4.232 ( 4.222 2.437 2.354) 5.413 4.278 ( 4.155 2.399 0.149) 4.800 8.695 ( -1.871 -1.080 0.906) 2.342 8.755 ( -6.660 -3.845 -1.323) 7.804 8.965 ( 13.498 7.793 2.009) 15.715 9.081 ( 11.185 6.458 -2.493) 13.153 11.482 ( -5.966 -3.445 8.297) 10.785 11.917 ( -4.256 -2.457 -8.443) 9.769 13.265 ( 0.727 0.419 9.125) 9.163 13.940 ( 6.298 3.636 -20.633) 21.877 14.497 ( 14.417 8.324 10.473) 19.667 14.745 ( 8.605 4.968 4.974) 11.112 15.564 ( 2.292 1.323 4.173) 4.941 15.763 ( 2.291 1.323 -3.476) 4.368 16.907 ( 21.852 12.616 1.107) 25.257 17.034 ( 10.968 6.332 -2.410) 12.892 18.402 ( -5.345 -3.086 -2.269) 6.576 18.657 ( -14.276 -8.242 -13.044) 21.021 19.415 ( -9.688 -5.593 19.623) 22.588 19.973 ( -7.996 -4.617 -6.489) 11.285 ======================= Grid point 431 (55/132) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 0.000 0.000 1.083) 1.083 2.574 ( 0.000 0.000 -1.125) 1.125 3.630 ( -0.000 -0.000 2.559) 2.559 3.799 ( 0.000 0.000 -4.128) 4.128 4.282 ( 0.000 0.000 1.962) 1.962 4.326 ( 0.000 0.000 0.067) 0.067 8.672 ( -0.000 -0.000 -0.325) 0.325 8.675 ( 0.000 0.000 -0.505) 0.505 9.125 ( 0.000 0.000 1.376) 1.376 9.212 ( 0.000 0.000 -2.007) 2.007 11.409 ( 0.000 0.000 8.805) 8.805 11.866 ( 0.000 0.000 -8.812) 8.812 13.276 ( 0.000 0.000 9.926) 9.926 14.003 ( 0.000 0.000 -22.508) 22.508 14.657 ( 0.000 0.000 9.391) 9.391 14.845 ( 0.000 0.000 7.694) 7.694 15.591 ( 0.000 0.000 4.174) 4.174 15.789 ( 0.000 0.000 -3.475) 3.475 17.184 ( 0.000 0.000 1.913) 1.913 17.249 ( 0.000 0.000 -0.645) 0.645 18.296 ( 0.000 0.000 -4.051) 4.051 18.431 ( -0.000 -0.000 -15.511) 15.511 19.307 ( 0.000 0.000 20.933) 20.933 19.881 ( 0.000 0.000 -6.511) 6.511 ======================= Grid point 443 (56/132) ======================= q-point: ( 0.05 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 11.417 19.775 7.958) 24.181 1.315 ( 6.667 11.548 34.115) 36.629 1.636 ( 5.261 9.112 -13.211) 16.889 1.855 ( 11.707 20.276 29.688) 37.809 1.891 ( 8.540 14.792 -8.523) 19.089 3.222 ( 20.121 34.851 18.762) 44.401 3.654 ( 8.030 13.908 -18.776) 24.708 3.983 ( 14.925 25.851 -12.173) 32.237 4.438 ( 30.715 53.200 -7.979) 61.946 4.836 ( 34.411 59.602 -11.020) 69.699 9.165 ( -4.593 -7.956 30.109) 31.479 10.435 ( -3.954 -6.849 -20.451) 21.926 12.339 ( 1.813 3.140 5.872) 6.901 12.579 ( 6.816 11.806 4.709) 14.423 12.667 ( 2.318 4.014 -6.374) 7.881 12.866 ( 6.700 11.605 -5.836) 14.616 14.592 ( 1.672 2.896 4.000) 5.213 14.776 ( 1.837 3.182 -3.129) 4.826 15.634 ( 23.502 40.707 10.698) 48.206 16.623 ( 21.174 36.674 -42.782) 60.196 19.597 ( -33.040 -57.227 62.880) 91.217 21.034 ( -40.274 -69.757 -16.725) 82.267 21.051 ( -2.471 -4.279 17.548) 18.230 21.791 ( -7.619 -13.197 -7.369) 16.927 ======================= Grid point 444 (57/132) ======================= q-point: ( 0.10 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 10.311 13.632 5.411) 17.929 1.546 ( 9.289 10.217 35.822) 38.391 1.804 ( 5.250 6.661 -7.237) 11.149 2.198 ( 11.202 12.686 -4.885) 17.615 2.282 ( 15.065 16.772 13.646) 26.353 3.738 ( 0.562 0.328 -32.014) 32.021 4.050 ( 30.434 39.761 12.556) 51.622 4.630 ( 25.016 32.625 -10.029) 42.317 5.854 ( 56.470 62.323 3.991) 84.195 6.216 ( 53.513 59.176 -8.067) 80.190 9.004 ( -4.995 -6.161 30.517) 31.531 10.289 ( -5.169 -6.356 -20.772) 22.329 12.385 ( -3.019 7.659 5.905) 10.131 12.709 ( -3.321 8.255 -6.651) 11.109 12.894 ( 16.193 8.353 5.078) 18.915 13.174 ( 16.660 7.550 -5.743) 19.171 14.665 ( 3.635 2.445 4.085) 5.990 14.853 ( 3.683 2.278 -3.183) 5.375 16.437 ( 24.324 31.582 10.843) 41.312 17.225 ( 15.418 20.463 -25.812) 36.369 18.681 ( -24.685 -29.222 28.235) 47.545 19.541 ( -49.059 -57.730 -11.508) 76.629 20.967 ( -2.927 -3.721 15.204) 15.924 21.617 ( -5.173 -6.070 -9.856) 12.679 ======================= Grid point 445 (58/132) ======================= q-point: ( 0.15 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 8.200 10.134 3.599) 13.524 1.854 ( 13.231 12.097 27.332) 32.687 1.957 ( 5.228 6.169 -3.875) 8.967 2.528 ( 12.981 11.603 -4.490) 17.980 2.699 ( 15.448 14.004 8.255) 22.426 3.751 ( 0.892 0.497 -28.910) 28.928 5.008 ( 33.059 40.617 9.021) 53.142 5.452 ( 29.528 35.882 -8.035) 47.159 7.479 ( 61.719 54.527 3.292) 82.421 7.763 ( 57.997 52.606 -5.642) 78.504 8.913 ( 1.182 -0.979 29.361) 29.401 10.136 ( -5.197 -5.921 -19.422) 20.959 12.384 ( -6.987 9.309 5.911) 13.055 12.709 ( -7.022 9.599 -6.668) 13.635 13.282 ( 20.035 5.270 4.879) 21.284 13.545 ( 17.890 4.675 -5.250) 19.221 14.761 ( 5.955 -0.060 3.802) 7.066 14.937 ( 5.868 -2.524 -3.016) 7.064 16.997 ( 7.082 20.237 8.028) 22.894 17.469 ( -10.995 6.097 -10.422) 16.330 18.175 ( -5.922 -12.643 4.494) 14.666 18.435 ( -19.769 -29.305 -4.979) 35.699 20.871 ( -3.643 -4.401 13.779) 14.917 21.460 ( -6.157 -6.216 -9.349) 12.805 ======================= Grid point 446 (59/132) ======================= q-point: ( 0.20 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 6.677 8.409 2.402) 11.003 2.105 ( 5.127 6.022 -2.745) 8.371 2.231 ( 15.223 12.687 19.970) 28.133 2.874 ( 14.039 10.695 -5.251) 18.413 3.093 ( 15.138 11.835 5.302) 19.933 3.782 ( 1.716 1.067 -22.187) 22.279 5.973 ( 31.889 39.571 7.063) 51.309 6.330 ( 29.849 35.993 -6.554) 47.216 8.625 ( 9.046 11.761 17.145) 22.674 9.107 ( 50.627 41.413 1.401) 65.423 9.508 ( 55.592 36.749 1.403) 66.656 10.036 ( 3.641 -0.343 -12.220) 12.756 12.328 ( -10.029 9.088 5.983) 14.797 12.657 ( -9.855 9.134 -6.686) 15.009 13.663 ( 18.085 3.783 3.172) 18.747 13.831 ( 10.029 1.270 -3.304) 10.635 14.866 ( 8.973 -4.746 2.881) 10.552 15.001 ( 10.148 -11.705 -2.328) 15.666 16.961 ( -28.515 2.104 0.077) 28.593 17.089 ( -16.917 8.573 -1.501) 19.025 18.195 ( 9.682 -3.759 -0.955) 10.430 18.335 ( 13.882 -0.415 -1.617) 13.982 20.744 ( -5.211 -6.221 12.028) 14.510 21.271 ( -8.059 -7.537 -8.544) 13.955 ======================= Grid point 447 (60/132) ======================= q-point: ( 0.25 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 5.380 7.470 1.734) 9.368 2.249 ( 4.539 6.044 -1.936) 7.802 2.619 ( 15.183 11.669 14.271) 23.882 3.217 ( 13.847 9.271 -6.943) 18.053 3.454 ( 14.162 9.667 3.218) 17.446 3.829 ( 2.354 1.304 -13.651) 13.914 6.882 ( 28.734 37.427 5.798) 47.539 7.176 ( 27.502 33.634 -5.310) 43.770 8.735 ( 0.618 5.670 18.762) 19.610 9.589 ( -6.062 -2.716 -14.550) 15.995 10.808 ( 58.151 36.674 4.217) 68.879 10.983 ( 59.018 37.550 -2.125) 69.983 12.219 ( -12.499 8.121 6.095) 16.104 12.552 ( -12.077 8.029 -6.731) 15.989 13.863 ( -2.813 -4.955 2.020) 6.046 13.970 ( 12.088 3.210 -1.165) 12.561 14.982 ( 13.062 -9.495 1.979) 16.269 15.093 ( 17.044 -15.256 -1.805) 22.946 16.579 ( -21.559 13.259 3.101) 25.499 16.927 ( -14.274 11.824 -9.471) 20.814 18.328 ( 8.174 -2.483 5.061) 9.929 18.605 ( 14.055 1.399 -3.324) 14.510 20.555 ( -8.158 -9.114 10.487) 16.112 21.027 ( -10.578 -9.392 -7.739) 16.125 ======================= Grid point 448 (61/132) ======================= q-point: ( 0.30 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 3.985 6.778 1.362) 7.980 2.379 ( 3.588 5.903 -1.480) 7.065 2.976 ( 13.595 9.813 10.055) 19.551 3.518 ( 11.081 6.532 -10.090) 16.349 3.769 ( 12.427 7.294 1.714) 14.511 3.895 ( 3.845 1.837 -3.934) 5.799 7.700 ( 24.251 34.387 4.684) 42.338 7.931 ( 23.347 28.644 -3.755) 37.144 8.797 ( -0.885 6.929 12.189) 14.048 9.370 ( -11.319 -6.832 -9.661) 16.374 12.051 ( -6.854 8.359 5.761) 12.249 12.144 ( 45.530 30.062 3.339) 54.662 12.279 ( 45.388 26.289 -3.557) 52.572 12.416 ( -7.700 10.463 -6.621) 14.581 13.698 ( -5.586 -6.664 9.885) 13.165 14.169 ( 8.039 2.692 -7.423) 11.268 15.139 ( 15.833 -9.152 2.527) 18.461 15.277 ( 18.907 -11.371 -1.941) 22.148 16.447 ( -12.872 17.610 3.751) 22.133 16.843 ( -9.871 12.921 -10.944) 19.600 18.417 ( 5.205 -2.717 7.762) 9.732 18.809 ( 8.838 -0.986 -6.002) 10.729 20.274 ( -12.094 -12.287 10.260) 20.062 20.721 ( -12.894 -11.009 -7.066) 18.368 ======================= Grid point 449 (62/132) ======================= q-point: ( 0.35 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 2.388 6.081 1.167) 6.636 2.487 ( 2.254 5.529 -1.241) 6.098 3.276 ( 10.964 7.489 6.701) 14.873 3.704 ( 5.172 2.459 -11.408) 12.765 4.009 ( 7.492 3.304 2.655) 8.608 4.028 ( 9.432 4.401 1.022) 10.458 8.391 ( 18.336 29.600 3.272) 34.973 8.513 ( 16.028 14.879 0.115) 21.870 8.861 ( -1.953 15.224 2.922) 15.624 9.100 ( -11.746 -5.929 -4.821) 14.013 11.867 ( -15.137 5.978 6.720) 17.608 12.230 ( -13.171 5.739 -7.268) 16.101 13.101 ( 20.753 9.686 -1.151) 22.931 13.256 ( 34.903 18.734 -3.618) 39.778 13.740 ( 17.694 8.705 14.592) 24.532 14.343 ( 9.974 3.643 -8.287) 13.469 15.337 ( 14.108 -3.681 3.631) 15.025 15.504 ( 16.557 -4.822 -2.482) 17.423 16.467 ( -3.322 15.284 4.130) 16.177 16.838 ( -3.939 10.259 -9.266) 14.375 18.454 ( 2.383 -3.232 6.197) 7.384 18.880 ( 1.965 -4.261 -9.182) 10.311 19.903 ( -15.054 -13.959 12.620) 24.099 20.376 ( -13.485 -11.279 -6.648) 18.795 ======================= Grid point 450 (63/132) ======================= q-point: ( 0.40 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 0.616 5.270 1.076) 5.414 2.564 ( 0.629 4.903 -1.126) 5.069 3.497 ( 7.319 4.796 4.094) 9.661 3.770 ( 1.824 0.263 -7.270) 7.500 4.160 ( 6.505 1.936 2.803) 7.343 4.205 ( 6.745 2.050 0.285) 7.056 8.680 ( 1.607 -2.313 2.230) 3.593 8.791 ( -1.627 -2.688 -1.799) 3.621 8.989 ( 2.679 23.608 2.186) 23.860 9.125 ( 3.103 26.383 -2.899) 26.722 11.670 ( -14.017 6.158 7.506) 17.051 12.071 ( -11.463 5.956 -7.936) 15.161 13.234 ( 2.219 -1.461 7.632) 8.081 13.808 ( 14.130 5.217 -16.872) 22.617 14.270 ( 22.178 10.592 11.238) 27.025 14.595 ( 12.583 3.561 1.328) 13.145 15.538 ( 8.047 4.789 4.056) 10.205 15.730 ( 8.587 4.182 -3.322) 10.113 16.678 ( 13.623 10.533 2.809) 17.448 16.921 ( 5.154 4.622 -5.316) 8.728 18.426 ( -1.531 -4.473 0.782) 4.791 18.766 ( -7.989 -9.276 -12.610) 17.575 19.527 ( -12.151 -10.673 17.836) 24.076 20.063 ( -10.043 -8.877 -6.461) 14.880 ======================= Grid point 451 (64/132) ======================= q-point: ( 0.45 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( -1.251 4.317 1.042) 4.614 2.605 ( -1.151 4.047 -1.080) 4.344 3.617 ( 2.570 1.785 2.566) 4.047 3.789 ( 0.742 -0.554 -4.332) 4.430 4.253 ( 3.089 -0.469 2.057) 3.741 4.297 ( 3.007 -0.542 0.093) 3.057 8.661 ( 0.110 -2.075 -0.086) 2.080 8.676 ( -2.115 -3.819 -0.585) 4.405 9.262 ( -3.198 21.576 1.533) 21.865 9.357 ( -4.668 20.652 -2.154) 21.283 11.533 ( -9.381 8.350 8.316) 15.062 11.970 ( -7.566 7.550 -8.540) 13.681 13.253 ( 1.619 -1.488 9.658) 9.906 13.961 ( 3.964 -1.125 -22.052) 22.433 14.596 ( 8.169 1.803 9.358) 12.552 14.765 ( 6.192 -2.732 7.812) 10.336 15.678 ( -1.470 10.341 3.683) 11.075 15.851 ( -1.355 7.861 -3.131) 8.569 17.056 ( 14.153 -1.071 0.161) 14.195 17.085 ( 13.420 -1.777 0.300) 13.540 18.321 ( -4.184 -4.386 -4.190) 7.368 18.482 ( -9.173 -7.630 -14.348) 18.661 19.320 ( -3.517 -3.769 20.525) 21.163 19.883 ( -2.758 -4.345 -6.357) 8.179 ======================= Grid point 464 (65/132) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 6.982 12.093 3.559) 14.410 1.798 ( 8.636 14.957 28.335) 33.184 1.944 ( 4.246 7.354 -3.678) 9.254 2.472 ( 8.455 14.645 -4.650) 17.538 2.632 ( 10.392 17.999 9.054) 22.670 3.745 ( 0.381 0.661 -29.621) 29.631 4.938 ( 27.612 47.825 9.230) 55.990 5.388 ( 24.290 42.071 -7.982) 49.231 7.201 ( 40.917 70.871 3.602) 81.914 7.508 ( 39.671 68.712 -6.881) 79.640 8.902 ( -1.866 -3.231 30.345) 30.573 10.151 ( -4.199 -7.273 -19.781) 21.490 12.553 ( 4.320 7.483 6.009) 10.524 12.882 ( 4.269 7.395 -6.826) 10.932 13.075 ( 6.259 10.842 5.033) 13.493 13.345 ( 6.133 10.623 -5.479) 13.435 14.705 ( 0.777 1.345 3.559) 3.884 14.869 ( -0.808 -1.400 -2.784) 3.219 17.045 ( 15.904 27.546 9.207) 33.113 17.597 ( 9.064 15.699 -13.500) 22.602 18.169 ( -12.124 -20.999 6.896) 25.209 18.459 ( -27.243 -47.186 -5.145) 54.728 20.879 ( -2.951 -5.112 14.171) 15.351 21.482 ( -4.335 -7.508 -9.507) 12.867 ======================= Grid point 465 (66/132) ======================= q-point: ( 0.15 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 6.021 10.405 2.368) 12.253 2.087 ( 5.290 8.062 -1.148) 9.711 2.139 ( 11.155 14.836 19.791) 27.133 2.776 ( 10.634 13.118 -5.066) 17.630 2.990 ( 11.807 14.860 6.138) 19.947 3.768 ( 1.141 1.221 -23.921) 23.979 5.908 ( 28.336 48.324 7.117) 56.469 6.259 ( 26.034 43.560 -6.101) 51.113 8.537 ( 30.691 41.288 5.488) 51.738 8.836 ( 31.818 50.922 3.205) 60.131 9.041 ( 33.184 26.608 14.558) 44.957 10.010 ( -3.192 -6.164 -15.913) 17.361 12.636 ( -7.893 15.019 5.862) 17.951 12.962 ( -7.855 14.650 -6.882) 17.992 13.350 ( 17.767 2.196 4.890) 18.558 13.602 ( 15.172 1.587 -4.947) 16.037 14.715 ( 2.143 -4.422 1.492) 5.136 14.778 ( -0.770 -13.503 -1.062) 13.566 17.405 ( -8.467 19.143 3.709) 21.258 17.554 ( -26.939 2.718 -0.328) 27.078 17.937 ( 8.224 -14.165 -3.482) 16.746 18.034 ( 16.149 -6.594 -3.772) 17.847 20.758 ( -4.319 -7.110 12.904) 15.353 21.312 ( -6.185 -8.753 -8.884) 13.921 ======================= Grid point 466 (67/132) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 4.957 9.732 1.648) 11.046 2.244 ( 4.315 7.859 -1.847) 9.154 2.502 ( 13.043 14.254 15.406) 24.711 3.094 ( 11.837 11.152 -6.171) 17.394 3.330 ( 12.119 11.771 4.009) 17.364 3.806 ( 1.733 1.358 -16.345) 16.493 6.855 ( 25.434 47.612 5.632) 54.273 7.121 ( 23.883 41.523 -4.039) 48.071 8.810 ( 0.224 9.739 18.114) 20.567 9.662 ( -1.651 4.910 -14.812) 15.692 10.239 ( 50.755 39.969 3.567) 64.701 10.422 ( 49.469 41.685 -1.126) 64.700 12.594 ( -14.960 16.954 5.768) 23.335 12.918 ( -14.661 16.382 -6.821) 23.018 13.696 ( 19.480 -0.351 2.723) 19.673 13.812 ( 7.023 -2.883 -1.304) 7.703 14.634 ( 8.419 -21.113 0.337) 22.732 14.714 ( 6.965 -10.690 -1.239) 12.819 17.120 ( -23.843 12.863 1.628) 27.140 17.355 ( -17.359 15.673 -6.364) 24.238 18.091 ( 14.256 -6.171 3.256) 15.872 18.319 ( 18.390 -1.723 -2.895) 18.697 20.580 ( -6.406 -10.374 11.661) 16.872 21.089 ( -8.461 -10.745 -8.243) 15.969 ======================= Grid point 467 (68/132) ======================= q-point: ( 0.25 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 3.650 9.448 1.250) 10.205 2.392 ( 3.411 8.232 -1.380) 9.017 2.857 ( 12.602 12.053 11.007) 20.621 3.394 ( 11.285 8.260 -8.261) 16.242 3.637 ( 11.587 8.557 2.361) 14.597 3.855 ( 2.520 1.314 -7.704) 8.211 7.720 ( 20.889 45.137 4.181) 49.911 7.882 ( 19.704 33.992 -0.825) 39.299 8.926 ( -0.827 15.317 10.783) 18.750 9.496 ( -10.352 -5.506 -10.323) 15.621 11.549 ( 52.078 36.637 3.643) 63.779 11.715 ( 51.046 35.189 -2.834) 62.065 12.471 ( -18.247 16.696 5.772) 25.397 12.797 ( -17.565 16.016 -6.812) 24.728 13.716 ( -5.347 -9.101 6.990) 12.661 14.015 ( 13.660 1.442 -2.706) 13.999 14.705 ( 18.760 -15.707 -1.539) 24.516 14.802 ( 18.482 -12.764 -1.156) 22.491 16.918 ( -18.907 18.358 2.532) 26.475 17.229 ( -15.867 16.474 -9.345) 24.708 18.241 ( 10.260 -5.967 7.017) 13.788 18.584 ( 14.499 -3.288 -5.194) 15.748 20.323 ( -9.293 -14.098 11.233) 20.280 20.806 ( -10.770 -12.726 -7.653) 18.344 ======================= Grid point 468 (69/132) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 2.009 9.196 1.046) 9.471 2.522 ( 2.005 8.391 -1.135) 8.702 3.169 ( 10.969 9.371 7.536) 16.277 3.625 ( 7.576 4.088 -10.956) 13.934 3.895 ( 10.092 5.148 1.226) 11.396 3.932 ( 5.126 1.878 0.759) 5.512 8.418 ( 12.742 18.142 3.707) 22.477 8.460 ( 14.647 35.170 2.148) 38.158 9.115 ( -1.509 28.739 0.427) 28.781 9.260 ( -11.176 -1.055 -4.145) 11.966 12.272 ( -17.987 14.328 5.293) 23.597 12.574 ( -9.317 12.794 -6.464) 17.096 12.720 ( 38.969 25.298 0.533) 46.464 12.860 ( 29.406 23.541 -3.607) 37.840 13.596 ( 3.706 -1.692 14.354) 14.921 14.213 ( 8.661 1.877 -8.923) 12.576 14.937 ( 22.875 -9.484 1.658) 24.819 15.073 ( 23.797 -8.599 -1.280) 25.336 16.805 ( -14.817 16.758 3.147) 22.589 17.124 ( -13.777 13.434 -8.628) 21.089 18.331 ( 6.900 -5.685 6.653) 11.144 18.740 ( 8.363 -5.548 -8.454) 13.122 19.983 ( -12.075 -16.585 12.672) 24.113 20.473 ( -12.123 -13.666 -7.145) 19.616 ======================= Grid point 469 (70/132) ======================= q-point: ( 0.35 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 0.084 8.772 0.957) 8.824 2.625 ( 0.205 8.214 -1.016) 8.279 3.416 ( 8.352 6.463 4.694) 11.557 3.733 ( 2.984 0.602 -8.846) 9.355 4.056 ( 7.080 1.391 3.205) 7.895 4.093 ( 8.142 1.935 0.534) 8.386 8.619 ( 3.601 0.052 3.713) 5.173 8.797 ( -1.423 -1.248 -3.032) 3.575 9.277 ( -0.909 35.416 3.111) 35.564 9.450 ( -1.545 38.881 -3.475) 39.066 12.072 ( -20.100 13.961 6.027) 25.204 12.417 ( -17.230 12.224 -7.270) 22.342 13.163 ( 5.013 -0.044 5.005) 7.084 13.561 ( 23.489 11.320 -9.866) 27.878 13.971 ( 24.776 12.220 11.422) 29.893 14.410 ( 11.949 3.002 -3.565) 12.826 15.293 ( 23.317 0.136 3.505) 23.580 15.450 ( 25.228 -0.239 -2.248) 25.330 16.746 ( -7.678 11.443 3.087) 14.122 17.017 ( -9.789 5.894 -6.130) 12.967 18.362 ( 3.078 -5.656 2.679) 6.974 18.744 ( -0.242 -9.068 -12.403) 15.366 19.608 ( -11.692 -14.684 16.773) 25.173 20.138 ( -10.762 -12.329 -6.652) 17.666 ======================= Grid point 470 (71/132) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( -1.995 8.066 0.928) 8.360 2.690 ( -1.817 7.641 -0.964) 7.913 3.580 ( 4.653 3.455 2.629) 6.364 3.765 ( 1.236 -0.790 -4.957) 5.170 4.171 ( 5.394 -0.932 2.347) 5.956 4.215 ( 5.354 -1.016 0.182) 5.453 8.627 ( 0.673 -3.189 0.654) 3.324 8.671 ( -3.412 -6.698 -0.965) 7.578 9.644 ( -5.024 38.947 1.969) 39.319 9.761 ( -7.758 36.905 -2.576) 37.800 11.884 ( -17.319 14.690 6.849) 23.720 12.264 ( -14.156 12.648 -7.820) 20.531 13.204 ( 2.077 -1.000 8.985) 9.276 13.855 ( 7.508 0.356 -19.847) 21.223 14.418 ( 15.447 4.302 10.014) 18.905 14.615 ( 8.496 -1.270 5.879) 10.409 15.707 ( 15.239 11.671 3.640) 19.537 15.876 ( 14.473 10.096 -2.959) 17.893 16.795 ( 7.329 -0.412 1.388) 7.471 16.913 ( -1.182 -6.978 -1.813) 7.306 18.322 ( -1.165 -5.391 -2.972) 6.265 18.549 ( -8.483 -11.136 -14.158) 19.910 19.345 ( -5.434 -7.167 19.830) 21.774 19.889 ( -5.271 -8.385 -6.089) 11.626 ======================= Grid point 471 (72/132) ======================= q-point: ( 0.45 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -4.069 7.047 0.922) 8.189 2.713 ( -3.855 6.677 -0.950) 7.768 3.639 ( -0.233 0.404 1.804) 1.863 3.770 ( 0.746 -1.292 -3.453) 3.762 4.214 ( 1.957 -3.389 1.948) 4.372 4.256 ( 1.983 -3.434 0.097) 3.966 8.603 ( 1.963 -3.399 -0.104) 3.927 8.614 ( 1.612 -2.792 -0.476) 3.259 9.803 ( -18.436 31.932 1.159) 36.891 9.882 ( -18.089 31.332 -1.973) 36.233 11.801 ( -10.417 18.043 7.355) 22.094 12.201 ( -8.680 15.034 -8.125) 19.167 13.219 ( 0.849 -1.471 9.561) 9.710 13.913 ( 1.835 -3.178 -21.709) 22.017 14.578 ( 2.101 -3.639 8.145) 9.165 14.671 ( 3.302 -5.720 9.740) 11.768 15.925 ( -6.987 12.101 2.948) 14.281 16.054 ( -6.377 11.045 -2.440) 12.985 16.855 ( 9.330 -16.160 1.487) 18.719 16.906 ( 9.725 -16.844 -0.481) 19.456 18.256 ( 1.033 -1.790 -4.049) 4.546 18.392 ( 1.019 -1.765 -15.311) 15.446 19.266 ( 0.970 -1.681 19.888) 19.982 19.802 ( 2.194 -3.801 -5.803) 7.276 ======================= Grid point 486 (73/132) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 5.736 9.935 1.574) 11.580 2.247 ( 4.766 8.256 -1.731) 9.689 2.460 ( 9.634 16.686 15.734) 24.876 3.045 ( 7.871 13.633 -5.951) 16.830 3.282 ( 8.269 14.322 4.370) 17.105 3.798 ( 0.987 1.709 -17.255) 17.367 6.885 ( 28.096 48.665 5.477) 56.459 7.130 ( 24.483 42.406 -3.217) 49.072 8.872 ( 4.969 8.607 17.325) 19.973 9.738 ( 1.632 2.827 -17.942) 18.237 9.942 ( 34.364 59.520 6.637) 69.047 10.189 ( 27.667 47.921 -0.799) 55.340 12.915 ( 5.948 10.302 5.299) 13.023 13.223 ( 5.313 9.202 -6.928) 12.684 13.421 ( 3.985 6.902 4.774) 9.290 13.645 ( 2.353 4.075 -3.878) 6.098 14.442 ( -10.307 -17.852 2.787) 20.802 14.606 ( -3.422 -5.927 -2.908) 7.436 17.519 ( -1.695 -2.935 0.753) 3.472 17.706 ( -1.848 -3.201 -7.762) 8.597 17.799 ( 5.936 10.281 5.774) 13.202 18.046 ( 3.922 6.793 -3.122) 8.443 20.582 ( -6.148 -10.649 12.210) 17.329 21.108 ( -6.788 -11.757 -8.456) 15.993 ======================= Grid point 487 (74/132) ======================= q-point: ( 0.20 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 4.728 10.157 1.125) 11.260 2.413 ( 4.373 8.996 -1.219) 10.077 2.789 ( 10.328 14.266 11.367) 20.961 3.311 ( 8.715 10.415 -7.317) 15.425 3.554 ( 8.712 10.541 2.869) 13.973 3.835 ( 1.444 1.443 -9.706) 9.919 7.814 ( 23.300 46.998 3.454) 52.570 7.892 ( 18.575 33.182 1.941) 38.077 9.084 ( 4.677 19.300 8.638) 21.656 9.604 ( -7.489 -5.630 -10.284) 13.912 11.137 ( 41.026 46.712 4.020) 62.300 11.305 ( 39.818 44.784 -2.469) 59.976 12.976 ( -15.324 20.391 4.677) 25.932 13.277 ( -14.139 18.591 -7.167) 24.431 13.647 ( 12.132 -4.395 3.253) 13.308 13.731 ( 9.108 -4.605 3.869) 10.914 14.230 ( 11.889 -17.134 1.199) 20.889 14.511 ( 2.331 -9.085 -6.241) 11.266 17.410 ( -16.924 14.933 1.095) 22.597 17.632 ( -9.883 9.415 -8.702) 16.188 17.973 ( 10.607 -4.551 7.275) 13.643 18.269 ( 16.360 -2.526 -4.599) 17.181 20.330 ( -8.453 -14.672 12.186) 20.862 20.843 ( -9.058 -13.906 -8.080) 18.458 ======================= Grid point 488 (75/132) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 3.099 10.586 0.894) 11.067 2.572 ( 3.087 9.778 -0.963) 10.299 3.091 ( 9.765 11.260 7.897) 16.867 3.539 ( 7.682 6.077 -9.353) 13.544 3.788 ( 8.484 6.470 1.667) 10.799 3.881 ( 2.648 1.270 -1.935) 3.517 8.380 ( 10.069 14.892 6.739) 19.198 8.574 ( 14.201 34.117 -0.692) 36.961 9.433 ( 1.770 30.752 -1.638) 30.847 9.457 ( -4.699 11.751 -1.966) 12.808 12.236 ( 37.953 31.380 1.278) 49.262 12.362 ( 36.648 29.145 -3.400) 46.948 12.869 ( -19.295 22.936 4.907) 30.372 13.169 ( -19.095 20.576 -6.528) 28.820 13.550 ( -2.271 -5.707 12.797) 14.195 14.033 ( 16.756 0.413 -2.479) 16.944 14.428 ( 22.165 -11.787 -3.238) 25.312 14.579 ( 18.955 -9.699 -2.388) 21.426 17.253 ( -17.911 14.090 2.319) 22.906 17.518 ( -15.505 11.132 -7.724) 20.591 18.105 ( 11.360 -7.237 6.876) 15.122 18.494 ( 13.243 -4.929 -8.454) 16.466 20.002 ( -10.460 -17.709 13.531) 24.619 20.525 ( -10.687 -15.241 -7.683) 20.137 ======================= Grid point 489 (76/132) ======================= q-point: ( 0.30 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 0.925 10.874 0.797) 10.942 2.710 ( 1.077 10.306 -0.857) 10.398 3.344 ( 8.212 8.075 5.025) 12.565 3.681 ( 4.239 1.680 -9.525) 10.561 3.957 ( 5.406 1.062 2.824) 6.191 3.975 ( 7.482 2.204 0.989) 7.863 8.566 ( 3.432 1.654 5.081) 6.351 8.810 ( -2.402 -3.063 -4.251) 5.764 9.678 ( 1.990 43.697 4.064) 43.930 9.894 ( 0.572 44.939 -4.201) 45.138 12.590 ( -18.521 16.490 2.416) 24.915 12.837 ( -10.729 12.796 -6.852) 18.050 13.084 ( 7.460 11.661 2.271) 14.028 13.298 ( 19.480 21.298 -1.600) 28.907 13.697 ( 19.054 11.429 12.119) 25.309 14.253 ( 9.580 2.393 -7.039) 12.126 14.786 ( 30.290 -5.640 2.369) 30.902 14.933 ( 29.407 -5.582 -1.361) 29.963 17.077 ( -16.130 9.782 2.731) 19.061 17.316 ( -16.878 4.362 -5.125) 18.170 18.208 ( 7.899 -5.916 3.359) 10.425 18.606 ( 6.150 -7.383 -12.878) 16.068 19.640 ( -10.437 -16.865 16.881) 26.045 20.187 ( -10.520 -14.668 -7.072) 19.386 ======================= Grid point 490 (77/132) ======================= q-point: ( 0.35 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( -1.601 10.747 0.775) 10.893 2.811 ( -1.395 10.325 -0.821) 10.451 3.530 ( 5.714 4.935 2.729) 8.029 3.733 ( 1.672 -0.544 -5.900) 6.157 4.058 ( 5.951 -1.300 2.805) 6.706 4.101 ( 6.261 -1.259 0.365) 6.397 8.581 ( 0.588 -3.371 1.552) 3.757 8.662 ( -4.440 -8.536 -1.489) 9.736 10.165 ( -2.787 49.373 2.440) 49.511 10.309 ( -6.048 45.983 -3.095) 46.482 12.394 ( -21.892 17.567 3.958) 28.346 12.681 ( -17.902 13.367 -7.084) 23.438 13.181 ( 0.820 2.882 8.499) 9.012 13.727 ( 10.385 6.500 -14.314) 18.841 14.172 ( 19.067 7.423 9.911) 22.735 14.452 ( 9.900 0.845 2.269) 10.192 15.340 ( 33.936 3.848 3.182) 34.301 15.481 ( 34.877 2.425 -2.167) 35.029 16.884 ( -13.320 1.583 1.721) 13.524 17.019 ( -16.498 -6.420 -2.007) 17.816 18.252 ( 3.243 -4.803 -1.423) 5.968 18.540 ( -3.081 -10.476 -15.445) 18.915 19.358 ( -5.748 -9.611 19.650) 22.618 19.897 ( -7.097 -11.596 -6.024) 14.870 ======================= Grid point 491 (78/132) ======================= q-point: ( 0.40 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( -4.200 10.019 0.780) 10.891 2.864 ( -3.993 9.661 -0.813) 10.485 3.634 ( 2.075 2.024 1.257) 3.160 3.742 ( 0.818 -1.402 -3.168) 3.560 4.122 ( 4.219 -3.899 2.052) 6.100 4.164 ( 4.175 -4.034 0.168) 5.808 8.541 ( -0.271 -6.005 0.074) 6.011 8.554 ( 1.106 -4.155 -0.379) 4.316 10.494 ( -15.517 45.436 0.861) 48.021 10.564 ( -16.601 42.711 -1.941) 45.865 12.230 ( -17.010 19.438 5.000) 26.309 12.544 ( -13.113 14.652 -7.251) 20.957 13.212 ( -0.229 2.208 9.460) 9.717 13.857 ( 2.572 0.531 -19.181) 19.360 14.452 ( 9.443 -0.718 8.647) 12.824 14.559 ( 4.211 -4.016 8.274) 10.116 15.964 ( 25.251 12.704 2.994) 28.424 16.095 ( 25.418 10.049 -2.253) 27.425 16.612 ( -11.018 -19.581 0.438) 22.472 16.628 ( -10.284 -18.636 0.284) 21.288 18.230 ( -0.260 -3.415 -4.029) 5.288 18.379 ( -2.863 -5.430 -14.635) 15.870 19.245 ( -0.982 -2.962 18.439) 18.701 19.733 ( -0.670 -7.208 -4.988) 8.791 ======================= Grid point 507 (79/132) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 5.684 9.845 0.828) 11.398 2.597 ( 5.346 9.260 -0.864) 10.727 3.062 ( 7.494 12.980 7.942) 16.962 3.499 ( 4.794 8.304 -8.633) 12.902 3.745 ( 4.930 8.538 1.901) 10.041 3.865 ( 0.954 1.652 -3.059) 3.605 8.368 ( 8.560 14.827 7.690) 18.768 8.623 ( 16.738 28.991 -2.018) 33.537 9.561 ( 3.590 6.218 -0.931) 7.240 9.601 ( 17.984 31.148 -2.242) 36.037 12.043 ( 24.879 43.091 1.731) 49.788 12.169 ( 23.648 40.959 -3.083) 47.396 13.305 ( 4.083 7.072 1.997) 8.407 13.565 ( 4.383 7.592 -5.486) 10.341 13.603 ( -0.800 -1.386 13.450) 13.544 13.685 ( 4.377 7.581 2.232) 9.034 14.034 ( 0.297 0.514 -1.479) 1.594 14.377 ( -2.179 -3.775 -8.600) 9.641 17.609 ( -2.293 -3.971 -0.351) 4.599 17.696 ( 3.216 5.570 -3.387) 7.269 17.920 ( -1.345 -2.329 6.228) 6.784 18.291 ( 3.369 5.835 -9.477) 11.628 20.003 ( -10.288 -17.820 13.999) 24.887 20.541 ( -9.363 -16.217 -7.912) 20.329 ======================= Grid point 508 (80/132) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 3.782 10.835 0.688) 11.496 2.775 ( 3.784 10.422 -0.713) 11.111 3.300 ( 6.910 9.585 5.052) 12.850 3.633 ( 3.740 3.376 -9.059) 10.365 3.891 ( 4.735 3.794 1.179) 6.181 3.905 ( 2.321 1.063 1.950) 3.212 8.537 ( 2.430 2.699 5.862) 6.896 8.817 ( -2.726 -4.317 -4.901) 7.077 9.997 ( 13.307 42.180 4.585) 44.467 10.240 ( 12.087 41.615 -4.722) 43.591 12.751 ( 14.910 19.324 -3.377) 24.640 12.857 ( 16.952 19.911 -5.028) 26.629 13.374 ( -8.173 26.478 4.712) 28.108 13.475 ( -10.174 8.483 13.725) 19.075 13.678 ( -5.656 21.423 -2.021) 22.249 14.030 ( 24.539 -0.600 2.339) 24.658 14.247 ( 21.196 -5.625 -5.320) 22.565 14.413 ( 16.375 -6.915 -3.115) 18.046 17.424 ( -14.414 1.631 2.410) 14.705 17.608 ( -13.701 -3.793 -2.921) 14.514 17.996 ( 10.052 -1.679 3.583) 10.802 18.427 ( 7.225 -1.273 -14.714) 16.441 19.643 ( -10.021 -17.494 17.361) 26.606 20.210 ( -9.867 -15.990 -7.415) 20.200 ======================= Grid point 509 (81/132) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.893 ( 0.863 11.695 0.645) 11.744 2.927 ( 1.018 11.403 -0.687) 11.469 3.487 ( 5.535 6.238 2.705) 8.767 3.698 ( 2.016 0.152 -6.670) 6.970 3.957 ( 3.805 -1.171 3.160) 5.083 3.990 ( 4.763 -0.789 0.635) 4.869 8.545 ( -0.242 -3.051 2.245) 3.795 8.655 ( -5.230 -9.554 -1.919) 11.060 10.653 ( 6.498 50.736 2.670) 51.220 10.811 ( 3.201 45.666 -3.448) 45.907 12.885 ( -11.678 12.770 -2.917) 17.549 13.050 ( -8.015 8.043 -7.248) 13.471 13.324 ( -12.292 14.576 10.621) 21.826 13.695 ( 5.129 18.178 -1.661) 18.960 13.954 ( 14.269 12.000 5.491) 19.436 14.308 ( 8.424 2.831 -1.434) 9.002 14.709 ( 37.547 -2.106 2.687) 37.701 14.844 ( 35.946 -3.396 -1.789) 36.150 17.158 ( -16.275 -2.455 1.626) 16.539 17.254 ( -18.212 -10.718 -0.473) 21.137 18.128 ( 6.515 -1.610 -0.543) 6.733 18.465 ( 1.087 -6.543 -17.502) 18.716 19.355 ( -5.781 -10.746 19.994) 23.424 19.902 ( -8.044 -13.572 -6.168) 16.939 ======================= Grid point 510 (82/132) ======================= q-point: ( 0.35 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -2.687 11.837 0.647) 12.155 3.031 ( -2.516 11.610 -0.711) 11.901 3.612 ( 3.339 3.265 0.994) 4.774 3.715 ( 0.823 -1.092 -3.519) 3.775 4.002 ( 4.414 -4.286 2.402) 6.605 4.043 ( 4.490 -4.471 0.339) 6.345 8.495 ( -1.911 -7.060 0.024) 7.314 8.500 ( -0.511 -5.393 -0.048) 5.417 11.180 ( -5.819 51.280 0.390) 51.611 11.238 ( -7.755 46.033 -1.956) 46.723 12.742 ( -19.545 16.884 -0.038) 25.828 12.912 ( -14.411 9.133 -6.283) 18.181 13.304 ( -5.212 9.793 10.677) 15.397 13.862 ( 0.494 7.622 -13.099) 15.163 14.263 ( 12.223 1.790 8.341) 14.906 14.442 ( 5.824 -1.553 5.392) 8.087 15.397 ( 40.900 0.038 2.229) 40.961 15.491 ( 40.051 -3.252 -1.474) 40.210 16.769 ( -21.141 -16.027 1.265) 26.560 16.804 ( -19.008 -9.588 -0.266) 21.291 18.186 ( 2.255 -1.698 -3.471) 4.473 18.368 ( -2.582 -6.247 -14.794) 16.265 19.235 ( -1.170 -2.939 17.269) 17.556 19.683 ( -3.366 -9.723 -4.303) 11.153 ======================= Grid point 511 (83/132) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( -6.181 10.705 0.654) 12.379 3.068 ( -6.051 10.480 -0.727) 12.123 3.661 ( -0.382 0.662 0.174) 0.784 3.713 ( 0.774 -1.340 -2.086) 2.597 4.020 ( 3.575 -6.192 1.988) 7.421 4.059 ( 3.659 -6.338 0.256) 7.323 8.433 ( 2.659 -4.605 0.697) 5.363 8.473 ( 2.207 -3.822 -0.814) 4.488 11.405 ( -25.530 44.219 -0.865) 51.067 11.410 ( -23.299 40.356 -1.415) 46.620 12.637 ( -12.215 21.156 1.525) 24.477 12.819 ( -7.265 12.584 -5.806) 15.648 13.311 ( -4.774 8.269 10.110) 13.907 13.900 ( -2.441 4.227 -15.397) 16.152 14.387 ( 3.374 -5.845 8.007) 10.472 14.477 ( 2.144 -3.713 7.795) 8.896 15.950 ( 16.121 -27.922 0.295) 32.243 15.964 ( 16.586 -28.728 -0.324) 33.174 16.310 ( -2.950 5.109 3.844) 7.041 16.459 ( -3.955 6.851 -2.318) 8.243 18.189 ( 0.558 -0.967 -4.281) 4.424 18.311 ( 1.191 -2.062 -13.165) 13.379 19.216 ( 0.141 -0.245 15.162) 15.165 19.604 ( 3.276 -5.674 -3.295) 7.334 ======================= Grid point 529 (84/132) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( 5.750 9.959 0.601) 11.515 2.980 ( 5.691 9.858 -0.619) 11.400 3.470 ( 4.245 7.352 2.611) 8.882 3.678 ( 0.762 1.320 -6.812) 6.980 3.917 ( 0.087 0.150 3.165) 3.170 3.941 ( 0.685 1.186 0.781) 1.577 8.532 ( -1.411 -2.445 2.502) 3.772 8.653 ( -5.662 -9.807 -2.083) 11.514 10.866 ( 24.477 42.396 2.678) 49.028 11.025 ( 20.953 36.292 -3.524) 42.054 13.020 ( 5.135 8.895 -6.078) 11.934 13.125 ( 4.018 6.959 -6.993) 10.652 13.666 ( 5.856 10.143 21.538) 24.516 13.834 ( 3.389 5.871 3.271) 7.527 14.016 ( 9.748 16.884 -2.895) 19.709 14.231 ( 6.213 10.761 0.254) 12.429 14.234 ( 10.261 17.773 -2.977) 20.737 14.330 ( 1.292 2.238 -2.559) 3.637 17.308 ( -7.013 -12.147 1.711) 14.131 17.368 ( -10.705 -18.541 0.691) 21.420 18.048 ( 2.817 4.879 -0.293) 5.641 18.413 ( -0.850 -1.472 -18.944) 19.020 19.350 ( -6.230 -10.791 20.234) 23.763 19.904 ( -8.237 -14.267 -6.264) 17.625 ======================= Grid point 530 (85/132) ======================= q-point: ( 0.30 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 2.075 11.457 0.574) 11.658 3.157 ( 2.158 11.416 -0.653) 11.637 3.591 ( 3.160 4.164 0.771) 5.284 3.692 ( 0.676 -0.586 -4.036) 4.134 3.909 ( 1.075 -3.597 2.828) 4.700 3.944 ( 1.367 -3.766 0.586) 4.049 8.466 ( -1.629 -4.508 0.162) 4.796 8.472 ( -4.062 -8.325 -0.022) 9.264 11.632 ( 11.957 46.018 -0.432) 47.548 11.663 ( 9.269 38.618 -1.856) 39.758 13.129 ( -5.231 12.135 -6.254) 14.619 13.154 ( -5.386 3.078 -5.312) 8.167 13.652 ( -17.053 17.045 13.554) 27.659 13.988 ( 3.618 8.636 6.590) 11.449 14.139 ( -1.558 8.203 -4.853) 9.657 14.349 ( 4.125 0.820 1.252) 4.388 14.706 ( 34.155 1.831 2.422) 34.290 14.796 ( 32.799 -1.674 -1.345) 32.869 16.926 ( -16.733 -20.108 2.081) 26.242 16.985 ( -14.155 -14.020 -0.515) 19.930 18.136 ( 2.928 1.708 -2.844) 4.425 18.350 ( -2.068 -4.904 -15.566) 16.451 19.228 ( -1.065 -2.323 16.800) 16.994 19.657 ( -5.490 -10.841 -3.973) 12.785 ======================= Grid point 531 (86/132) ======================= q-point: ( 0.35 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -3.427 11.857 0.550) 12.355 3.266 ( -3.364 11.811 -0.744) 12.303 3.661 ( 1.539 1.632 -0.391) 2.277 3.692 ( 0.330 -1.275 -2.017) 2.409 3.891 ( 3.099 -6.728 2.274) 7.748 3.926 ( 3.272 -7.125 0.531) 7.858 8.362 ( -0.246 -5.380 0.966) 5.472 8.410 ( 0.402 -3.886 -0.887) 4.006 12.070 ( -6.332 35.343 -1.736) 35.947 12.152 ( -6.484 43.239 -4.430) 43.946 13.053 ( -8.973 6.621 -1.035) 11.199 13.081 ( -15.975 18.034 -2.519) 24.223 13.566 ( -11.385 16.151 10.241) 22.257 14.035 ( -5.481 9.569 -8.229) 13.759 14.239 ( 7.080 -4.273 8.079) 11.561 14.413 ( 2.534 -0.764 3.461) 4.357 15.254 ( 32.663 -16.250 0.428) 36.484 15.271 ( 30.495 -19.888 -0.279) 36.408 16.462 ( -14.085 -11.630 3.759) 18.649 16.619 ( -11.767 -7.088 -2.459) 13.955 18.178 ( 0.761 0.607 -4.590) 4.692 18.282 ( -0.541 -2.964 -11.444) 11.834 19.224 ( -0.051 1.363 11.982) 12.060 19.511 ( -0.328 -7.516 -1.544) 7.680 ======================= Grid point 550 (87/132) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( 5.453 9.444 0.506) 10.917 3.370 ( 5.490 9.510 -0.812) 11.011 3.653 ( 1.151 1.994 -0.669) 2.397 3.675 ( -0.682 -1.181 -2.326) 2.696 3.822 ( -2.703 -4.681 2.607) 6.001 3.848 ( -3.095 -5.361 0.871) 6.251 8.337 ( -2.775 -4.806 1.036) 5.645 8.387 ( -1.773 -3.071 -0.877) 3.653 12.295 ( 13.828 23.950 -2.393) 27.759 12.417 ( 16.998 29.441 -7.521) 34.817 13.189 ( 1.695 2.936 4.316) 5.488 13.377 ( 5.832 10.102 -5.699) 12.982 13.943 ( 4.200 7.275 15.735) 17.837 14.016 ( 1.076 1.864 5.394) 5.808 14.297 ( 0.512 0.887 0.100) 1.029 14.354 ( 2.278 3.946 -8.112) 9.305 14.763 ( -0.972 -1.683 0.880) 2.133 14.764 ( 1.669 2.890 1.217) 3.552 16.528 ( -10.043 -17.395 3.786) 20.440 16.689 ( -7.689 -13.317 -2.502) 15.579 18.174 ( 1.062 1.839 -4.701) 5.159 18.271 ( -1.706 -2.955 -10.786) 11.313 19.234 ( 1.240 2.148 10.610) 10.896 19.475 ( -4.247 -7.356 -0.707) 8.523 ======================= Grid point 551 (88/132) ======================= q-point: ( 0.35 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( -5.563 9.636 0.361) 11.133 3.487 ( -5.488 9.506 -1.117) 11.033 3.650 ( 2.149 -3.722 -1.455) 4.537 3.672 ( 0.786 -1.361 -1.681) 2.301 3.761 ( 2.582 -4.473 2.546) 5.758 3.778 ( 3.582 -6.205 1.546) 7.330 8.288 ( 1.107 -1.917 1.374) 2.605 8.355 ( 0.864 -1.496 -1.178) 2.091 12.562 ( -7.979 13.821 -5.825) 16.988 12.687 ( -4.234 7.333 -12.979) 15.496 13.303 ( -9.671 16.750 11.219) 22.359 13.430 ( -7.484 12.962 4.388) 15.597 13.937 ( -9.730 16.853 3.522) 19.776 14.137 ( 0.216 -0.374 10.483) 10.492 14.253 ( -7.413 12.839 -5.791) 15.916 14.415 ( -0.552 0.956 -2.262) 2.517 14.741 ( 16.810 -29.115 1.310) 33.645 14.797 ( 14.406 -24.952 -0.470) 28.815 16.335 ( 1.322 -2.290 4.862) 5.535 16.542 ( 0.789 -1.367 -3.284) 3.644 18.198 ( -0.665 1.151 -5.971) 6.118 18.237 ( 0.946 -1.638 -8.482) 8.690 19.274 ( -1.823 3.157 6.991) 7.884 19.385 ( 2.862 -4.957 1.849) 6.015 ======================= Grid point 842 (89/132) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 -0.000 -21.960) 21.960 0.833 ( 0.000 -0.000 -21.960) 21.960 0.833 ( -0.000 -0.000 21.960) 21.960 0.833 ( 0.000 0.000 21.960) 21.960 2.863 ( 0.000 0.000 -63.260) 63.260 2.863 ( 0.000 0.000 63.260) 63.260 3.058 ( 0.000 0.000 -24.493) 24.493 3.058 ( -0.000 -0.000 -24.493) 24.493 3.058 ( 0.000 0.000 24.493) 24.493 3.058 ( 0.000 0.000 24.493) 24.493 10.067 ( 0.000 0.000 -34.366) 34.366 10.067 ( 0.000 0.000 34.366) 34.366 12.442 ( -0.000 0.000 -8.291) 8.291 12.442 ( 0.000 0.000 -8.291) 8.291 12.442 ( 0.000 -0.000 8.291) 8.291 12.442 ( 0.000 0.000 8.291) 8.291 14.624 ( 0.000 0.000 -4.758) 4.758 14.624 ( 0.000 0.000 -4.758) 4.758 14.624 ( 0.000 0.000 4.758) 4.758 14.624 ( 0.000 0.000 4.758) 4.758 21.396 ( 0.000 -0.000 -18.908) 18.908 21.396 ( 0.000 0.000 18.908) 18.908 23.505 ( 0.000 -0.000 -10.992) 10.992 23.505 ( -0.000 0.000 10.992) 10.992 ======================= Grid point 844 (90/132) ======================= q-point: ( 0.05 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 16.124 9.309 -17.816) 25.769 1.065 ( 16.124 9.309 17.816) 25.769 1.300 ( 26.319 15.195 -14.835) 33.818 1.300 ( 26.319 15.195 14.835) 33.818 2.836 ( -0.653 -0.377 -56.383) 56.388 2.836 ( -0.653 -0.377 56.383) 56.388 3.251 ( 16.774 9.684 -23.054) 30.111 3.251 ( 16.774 9.684 23.054) 30.111 3.617 ( 45.643 26.352 -17.483) 55.528 3.617 ( 45.643 26.352 17.483) 55.528 9.980 ( -6.412 -3.702 -33.580) 34.387 9.980 ( -6.412 -3.702 33.580) 34.387 12.447 ( 0.373 0.215 -8.330) 8.341 12.447 ( 0.373 0.215 8.330) 8.341 12.552 ( 9.547 5.512 -8.137) 13.702 12.552 ( 9.547 5.512 8.137) 13.702 14.647 ( 1.970 1.137 -4.823) 5.333 14.647 ( 1.970 1.137 4.823) 5.333 15.230 ( 42.779 24.698 -17.650) 52.455 15.230 ( 42.779 24.698 17.650) 52.455 21.292 ( -13.740 -7.933 -19.642) 25.249 21.292 ( -13.740 -7.933 19.642) 25.249 22.261 ( -77.492 -44.740 -24.966) 92.897 22.261 ( -77.492 -44.740 24.966) 92.897 ======================= Grid point 846 (91/132) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 14.016 8.092 -12.096) 20.205 1.427 ( 14.016 8.092 12.096) 20.205 1.801 ( 17.762 10.255 -10.926) 23.239 1.801 ( 17.762 10.255 10.926) 23.239 2.854 ( 2.611 1.508 -50.233) 50.323 2.854 ( 2.611 1.508 50.233) 50.323 3.812 ( 31.069 17.938 -18.830) 40.517 3.812 ( 31.069 17.938 18.830) 40.517 4.981 ( 68.608 39.611 -12.614) 80.220 4.981 ( 68.608 39.611 12.614) 80.220 9.815 ( -7.406 -4.276 -33.895) 34.957 9.815 ( -7.406 -4.276 33.895) 34.957 12.455 ( 0.184 0.106 -8.443) 8.445 12.455 ( 0.184 0.106 8.443) 8.445 12.858 ( 16.220 9.365 -7.949) 20.347 12.858 ( 16.220 9.365 7.949) 20.347 14.715 ( 3.908 2.256 -4.981) 6.721 14.715 ( 3.908 2.256 4.981) 6.721 16.215 ( 38.896 22.456 -22.500) 50.233 16.215 ( 38.896 22.456 22.500) 50.233 20.123 ( -68.050 -39.289 -30.857) 84.419 20.123 ( -68.050 -39.289 30.857) 84.419 21.429 ( -8.590 -4.959 -19.384) 21.774 21.429 ( -8.590 -4.959 19.384) 21.774 ======================= Grid point 848 (92/132) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 10.246 5.915 -7.614) 14.069 1.702 ( 10.246 5.915 7.614) 14.069 2.162 ( 14.317 8.266 -13.062) 21.069 2.162 ( 14.317 8.266 13.062) 21.069 2.968 ( 7.226 4.172 -38.565) 39.457 2.968 ( 7.226 4.172 38.565) 39.457 4.625 ( 38.464 22.207 -14.313) 46.663 4.625 ( 38.464 22.207 14.313) 46.663 6.634 ( 73.138 42.226 -9.316) 84.964 6.634 ( 73.138 42.226 9.316) 84.964 9.658 ( -5.780 -3.337 -33.857) 34.509 9.658 ( -5.780 -3.337 33.857) 34.509 12.448 ( -0.851 -0.491 -8.605) 8.661 12.448 ( -0.851 -0.491 8.605) 8.661 13.259 ( 17.843 10.302 -7.469) 21.916 13.259 ( 17.843 10.302 7.469) 21.916 14.826 ( 5.670 3.274 -5.149) 8.329 14.826 ( 5.670 3.274 5.149) 8.329 16.933 ( 21.637 12.492 -17.631) 30.579 16.933 ( 21.637 12.492 17.631) 30.579 18.810 ( -43.618 -25.183 -15.566) 52.716 18.810 ( -43.618 -25.183 15.566) 52.716 21.281 ( -5.786 -3.341 -16.754) 18.038 21.281 ( -5.786 -3.341 16.754) 18.038 ======================= Grid point 850 (93/132) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 8.292 4.787 -4.856) 10.736 1.913 ( 8.292 4.787 4.856) 10.736 2.482 ( 13.791 7.962 -16.450) 22.895 2.482 ( 13.791 7.962 16.450) 22.895 3.176 ( 10.471 6.045 -24.998) 27.769 3.176 ( 10.471 6.045 24.998) 27.769 5.538 ( 40.115 23.160 -11.226) 47.661 5.538 ( 40.115 23.160 11.226) 47.661 8.263 ( 65.235 37.663 -7.450) 75.694 8.263 ( 65.235 37.663 7.450) 75.694 9.586 ( 1.948 1.125 -29.379) 29.465 9.586 ( 1.948 1.125 29.379) 29.465 12.410 ( -2.613 -1.509 -8.776) 9.280 12.410 ( -2.613 -1.509 8.776) 9.280 13.640 ( 14.382 8.303 -5.885) 17.619 13.640 ( 14.382 8.303 5.885) 17.619 14.972 ( 6.978 4.029 -5.269) 9.628 14.972 ( 6.978 4.029 5.269) 9.628 17.050 ( -12.431 -7.177 -6.614) 15.804 17.050 ( -12.431 -7.177 6.614) 15.804 18.273 ( -1.961 -1.132 -5.226) 5.695 18.273 ( -1.961 -1.132 5.226) 5.695 21.138 ( -6.907 -3.988 -14.935) 16.931 21.138 ( -6.907 -3.988 14.935) 16.931 ======================= Grid point 852 (94/132) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 7.146 4.126 -3.294) 8.885 2.090 ( 7.146 4.126 3.294) 8.885 2.800 ( 13.692 7.905 -17.606) 23.663 2.800 ( 13.692 7.905 17.606) 23.663 3.432 ( 11.485 6.631 -13.778) 19.123 3.432 ( 11.485 6.631 13.778) 19.123 6.446 ( 38.419 22.181 -9.298) 45.326 6.446 ( 38.419 22.181 9.298) 45.326 9.149 ( 7.241 4.181 -23.574) 25.013 9.149 ( 7.241 4.181 23.574) 25.013 10.205 ( 55.691 32.153 -5.328) 64.526 10.205 ( 55.691 32.153 5.328) 64.526 12.326 ( -4.686 -2.705 -8.941) 10.451 12.326 ( -4.686 -2.705 8.941) 10.451 13.888 ( 6.778 3.914 -1.435) 7.958 13.888 ( 6.778 3.914 1.435) 7.958 15.141 ( 7.546 4.356 -5.331) 10.215 15.141 ( 7.546 4.356 5.331) 10.215 16.661 ( -15.550 -8.978 -8.727) 19.964 16.661 ( -15.550 -8.978 8.727) 19.964 18.427 ( 9.655 5.575 -6.431) 12.871 18.427 ( 9.655 5.575 6.431) 12.871 20.953 ( -9.355 -5.401 -13.200) 17.057 20.953 ( -9.355 -5.401 13.200) 17.057 ======================= Grid point 854 (95/132) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 6.096 3.519 -2.422) 7.444 2.243 ( 6.096 3.519 2.422) 7.444 3.102 ( 12.347 7.129 -16.518) 21.820 3.102 ( 12.347 7.129 16.518) 21.820 3.694 ( 11.137 6.430 -5.876) 14.139 3.694 ( 11.137 6.430 5.876) 14.139 7.290 ( 34.627 19.992 -7.883) 40.754 7.290 ( 34.627 19.992 7.883) 40.754 9.138 ( -3.984 -2.300 -20.703) 21.208 9.138 ( -3.984 -2.300 20.704) 21.209 11.571 ( 57.884 33.420 -4.751) 67.008 11.571 ( 57.884 33.420 4.751) 67.008 12.195 ( -6.569 -3.792 -9.182) 11.909 12.195 ( -6.569 -3.792 9.182) 11.909 13.961 ( 0.579 0.334 -7.901) 7.930 13.961 ( 0.579 0.334 7.901) 7.930 15.313 ( 7.240 4.180 -5.353) 9.927 15.313 ( 7.240 4.180 5.353) 9.927 16.430 ( -4.509 -2.603 -12.799) 13.817 16.430 ( -4.509 -2.603 12.799) 13.817 18.616 ( 6.102 3.523 -9.784) 12.057 18.616 ( 6.102 3.523 9.784) 12.057 20.702 ( -12.490 -7.211 -11.928) 18.716 20.702 ( -12.490 -7.211 11.928) 18.716 ======================= Grid point 856 (96/132) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 4.872 2.813 -1.947) 5.953 2.369 ( 4.872 2.813 1.947) 5.953 3.358 ( 9.774 5.643 -13.493) 17.591 3.358 ( 9.774 5.643 13.493) 17.591 3.937 ( 9.823 5.672 -1.377) 11.426 3.937 ( 9.823 5.672 1.377) 11.426 8.027 ( 29.194 16.855 -6.471) 34.326 8.027 ( 29.194 16.855 6.471) 34.326 9.015 ( -6.394 -3.692 -12.949) 14.906 9.015 ( -6.394 -3.692 12.949) 14.906 12.029 ( -7.750 -4.474 -9.677) 13.181 12.029 ( -7.750 -4.474 9.677) 13.181 12.755 ( 42.394 24.476 -3.579) 49.084 12.755 ( 42.394 24.476 3.579) 49.084 13.995 ( 4.890 2.823 -16.121) 17.081 13.995 ( 4.890 2.823 16.121) 17.081 15.468 ( 6.128 3.538 -5.357) 8.875 15.468 ( 6.128 3.538 5.357) 8.875 16.429 ( 3.901 2.252 -12.624) 13.403 16.429 ( 3.901 2.252 12.624) 13.403 18.698 ( 0.968 0.559 -11.894) 11.947 18.698 ( 0.968 0.559 11.894) 11.947 20.383 ( -15.032 -8.679 -11.741) 20.955 20.383 ( -15.032 -8.679 11.741) 20.955 ======================= Grid point 858 (97/132) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 3.414 1.971 -1.703) 4.294 2.465 ( 3.414 1.971 1.703) 4.294 3.548 ( 6.693 3.864 -9.366) 12.142 3.548 ( 6.693 3.864 9.366) 12.142 4.138 ( 7.409 4.277 -0.718) 8.585 4.138 ( 7.409 4.277 0.718) 8.585 8.620 ( 21.975 12.687 -4.817) 25.827 8.620 ( 21.975 12.687 4.817) 25.827 8.858 ( -6.833 -3.945 -6.055) 9.945 8.858 ( -6.833 -3.945 6.055) 9.945 11.849 ( -7.563 -4.367 -10.582) 13.721 11.849 ( -7.563 -4.367 10.582) 13.721 13.388 ( 13.024 7.519 -10.353) 18.258 13.388 ( 13.024 7.519 10.353) 18.258 14.300 ( 20.309 11.726 -13.188) 26.905 14.300 ( 20.309 11.726 13.188) 26.905 15.590 ( 4.404 2.543 -5.355) 7.385 15.590 ( 4.404 2.543 5.355) 7.385 16.606 ( 11.773 6.797 -9.795) 16.755 16.606 ( 11.773 6.797 9.795) 16.755 18.651 ( -5.381 -3.107 -11.307) 12.902 18.651 ( -5.381 -3.107 11.307) 12.902 20.035 ( -14.381 -8.303 -12.761) 20.943 20.035 ( -14.381 -8.303 12.761) 20.943 ======================= Grid point 860 (98/132) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 1.761 1.017 -1.592) 2.582 2.525 ( 1.761 1.017 1.592) 2.582 3.665 ( 3.426 1.978 -5.851) 7.063 3.665 ( 3.426 1.978 5.851) 7.063 4.270 ( 3.986 2.301 -1.084) 4.729 4.270 ( 3.986 2.301 1.084) 4.729 8.723 ( -4.505 -2.601 -1.647) 5.457 8.723 ( -4.505 -2.601 1.647) 5.457 9.020 ( 12.277 7.088 -3.133) 14.519 9.020 ( 12.277 7.088 3.133) 14.519 11.699 ( -5.052 -2.917 -11.734) 13.104 11.699 ( -5.052 -2.917 11.734) 13.104 13.539 ( 2.970 1.715 -17.190) 17.529 13.539 ( 2.970 1.715 17.190) 17.529 14.710 ( 12.412 7.166 -7.886) 16.359 14.710 ( 12.412 7.166 7.886) 16.359 15.668 ( 2.293 1.324 -5.354) 5.973 15.668 ( 2.293 1.324 5.354) 5.973 16.960 ( 17.434 10.065 -3.900) 20.505 16.960 ( 17.434 10.065 3.900) 20.505 18.446 ( -11.707 -6.759 -6.913) 15.183 18.446 ( -11.707 -6.759 6.913) 15.183 19.765 ( -8.229 -4.751 -13.845) 16.792 19.765 ( -8.229 -4.751 13.845) 16.792 ======================= Grid point 862 (99/132) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 0.000 0.000 -1.561) 1.561 2.545 ( 0.000 0.000 1.561) 1.561 3.705 ( 0.000 0.000 -4.478) 4.478 3.705 ( 0.000 0.000 4.478) 4.478 4.317 ( 0.000 0.000 -1.109) 1.109 4.317 ( 0.000 0.000 1.109) 1.109 8.668 ( 0.000 0.000 -0.058) 0.058 8.668 ( 0.000 0.000 0.058) 0.058 9.164 ( 0.000 0.000 -2.325) 2.325 9.164 ( 0.000 0.000 2.325) 2.325 11.637 ( 0.000 0.000 -12.335) 12.335 11.637 ( 0.000 0.000 12.335) 12.335 13.571 ( 0.000 0.000 -18.427) 18.427 13.571 ( 0.000 0.000 18.427) 18.427 14.848 ( 0.000 0.000 -6.638) 6.638 14.848 ( 0.000 0.000 6.638) 6.638 15.694 ( 0.000 0.000 -5.354) 5.354 15.694 ( 0.000 0.000 5.354) 5.354 17.226 ( 0.000 0.000 -1.724) 1.724 17.226 ( 0.000 0.000 1.724) 1.724 18.253 ( 0.000 0.000 -1.916) 1.916 18.253 ( -0.000 -0.000 1.916) 1.916 19.671 ( 0.000 0.000 -14.114) 14.114 19.671 ( 0.000 0.000 14.114) 14.114 ======================= Grid point 886 (100/132) ======================= q-point: ( 0.05 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 8.976 15.547 -13.366) 22.382 1.343 ( 8.976 15.547 13.366) 22.382 1.683 ( 11.231 19.452 -11.245) 25.119 1.683 ( 11.231 19.452 11.245) 25.119 2.841 ( 0.844 1.463 -52.402) 52.429 2.841 ( 0.844 1.463 52.402) 52.429 3.641 ( 16.687 28.903 -20.058) 38.938 3.641 ( 16.687 28.903 20.058) 38.938 4.559 ( 37.006 64.097 -13.842) 75.296 4.559 ( 37.006 64.097 13.842) 75.296 9.860 ( -4.346 -7.528 -33.729) 34.831 9.860 ( -4.346 -7.528 33.729) 34.831 12.495 ( 1.947 3.372 -8.682) 9.515 12.495 ( 1.947 3.372 8.682) 9.515 12.719 ( 6.884 11.923 -7.588) 15.720 12.719 ( 6.884 11.923 7.588) 15.720 14.690 ( 1.767 3.060 -4.943) 6.076 14.690 ( 1.767 3.060 4.943) 6.076 15.970 ( 24.508 42.449 -22.666) 54.002 15.970 ( 24.508 42.449 22.666) 54.002 20.549 ( -39.949 -69.193 -31.813) 85.998 20.549 ( -39.949 -69.193 31.813) 85.998 21.495 ( -8.194 -14.192 -21.192) 26.789 21.495 ( -8.194 -14.192 21.192) 26.789 ======================= Grid point 888 (101/132) ======================= q-point: ( 0.10 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 8.268 10.708 -8.667) 16.066 1.625 ( 8.268 10.708 8.667) 16.066 2.038 ( 11.517 12.737 -11.789) 20.829 2.038 ( 11.517 12.737 11.789) 20.829 2.913 ( 4.278 4.739 -43.204) 43.674 2.913 ( 4.278 4.739 43.204) 43.674 4.356 ( 27.188 35.582 -15.582) 47.414 4.356 ( 27.188 35.582 15.582) 47.414 6.013 ( 55.551 61.262 -10.337) 83.342 6.013 ( 55.551 61.262 10.337) 83.342 9.706 ( -5.000 -6.113 -34.081) 34.984 9.706 ( -5.000 -6.113 34.081) 34.984 12.543 ( -3.221 7.948 -8.727) 12.235 12.543 ( -3.221 7.948 8.727) 12.235 13.029 ( 16.568 7.998 -7.550) 19.887 13.029 ( 16.568 7.998 7.550) 19.887 14.765 ( 3.646 2.367 -5.040) 6.656 14.765 ( 3.646 2.367 5.040) 6.656 16.752 ( 22.427 28.977 -19.571) 41.541 16.752 ( 22.427 28.977 19.571) 41.541 19.200 ( -41.139 -48.428 -21.405) 67.052 19.200 ( -41.139 -48.428 21.406) 67.052 21.327 ( -4.451 -5.317 -17.518) 18.840 21.327 ( -4.451 -5.317 17.518) 18.840 ======================= Grid point 890 (102/132) ======================= q-point: ( 0.15 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 6.889 8.285 -5.487) 12.092 1.848 ( 6.889 8.285 5.487) 12.092 2.350 ( 11.762 10.406 -15.158) 21.826 2.350 ( 11.762 10.406 15.158) 21.826 3.082 ( 7.969 7.289 -30.322) 32.188 3.082 ( 7.969 7.289 30.322) 32.188 5.236 ( 31.063 38.107 -12.016) 50.611 5.236 ( 31.063 38.107 12.016) 50.611 7.608 ( 60.530 53.690 -8.224) 81.327 7.608 ( 60.530 53.689 8.224) 81.327 9.586 ( -2.456 -3.468 -32.454) 32.731 9.586 ( -2.456 -3.468 32.454) 32.731 12.541 ( -6.974 9.413 -8.757) 14.626 12.541 ( -6.974 9.413 8.757) 14.626 13.411 ( 19.011 5.022 -7.066) 20.895 13.411 ( 19.011 5.022 7.066) 20.895 14.854 ( 5.884 -1.375 -4.727) 7.672 14.854 ( 5.884 -1.375 4.727) 7.672 17.217 ( 0.126 15.190 -12.648) 19.767 17.217 ( 0.126 15.190 12.648) 19.767 18.302 ( -15.444 -23.484 -7.163) 29.006 18.302 ( -15.444 -23.484 7.163) 29.006 21.194 ( -5.142 -5.455 -15.758) 17.450 21.194 ( -5.142 -5.455 15.758) 17.450 ======================= Grid point 892 (103/132) ======================= q-point: ( 0.20 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 5.934 7.289 -3.640) 10.079 2.035 ( 5.934 7.289 3.640) 10.079 2.659 ( 12.476 9.667 -17.172) 23.323 2.659 ( 12.476 9.667 17.172) 23.323 3.317 ( 10.001 7.949 -18.293) 22.312 3.317 ( 10.001 7.949 18.293) 22.312 6.154 ( 30.737 37.864 -9.687) 49.722 6.154 ( 30.737 37.864 9.687) 49.722 8.973 ( 32.139 27.959 -13.933) 44.819 8.973 ( 32.139 27.959 13.933) 44.819 9.715 ( 27.287 16.597 -16.595) 35.992 9.715 ( 27.287 16.597 16.595) 35.992 12.488 ( -9.892 9.063 -8.845) 16.069 12.488 ( -9.892 9.063 8.845) 16.069 13.746 ( 14.121 2.715 -4.523) 15.075 13.746 ( 14.121 2.715 4.523) 15.075 14.937 ( 9.580 -8.432 -3.610) 13.263 14.937 ( 9.580 -8.432 3.610) 13.263 17.013 ( -24.392 4.450 -4.483) 25.196 17.013 ( -24.392 4.450 4.483) 25.196 18.251 ( 13.280 -1.347 -5.126) 14.298 18.251 ( 13.280 -1.347 5.126) 14.298 21.030 ( -6.924 -6.974 -14.111) 17.197 21.030 ( -6.924 -6.974 14.111) 17.197 ======================= Grid point 894 (104/132) ======================= q-point: ( 0.25 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 4.986 6.785 -2.593) 8.810 2.199 ( 4.986 6.785 2.593) 8.810 2.967 ( 12.257 8.716 -16.939) 22.653 2.967 ( 12.257 8.716 16.940) 22.653 3.573 ( 10.563 7.287 -9.142) 15.756 3.573 ( 10.563 7.287 9.142) 15.756 7.032 ( 27.985 35.837 -8.015) 46.170 7.032 ( 27.985 35.837 8.015) 46.170 9.189 ( -2.872 0.823 -22.885) 23.079 9.189 ( -2.872 0.823 22.885) 23.079 10.909 ( 58.297 36.993 -4.857) 69.214 10.909 ( 58.297 36.993 4.857) 69.214 12.382 ( -12.227 8.011 -8.971) 17.151 12.382 ( -12.227 8.011 8.971) 17.151 13.921 ( 4.707 -0.223 -3.215) 5.705 13.921 ( 4.707 -0.223 3.215) 5.705 15.039 ( 15.323 -12.935 -3.172) 20.302 15.039 ( 15.323 -12.935 3.172) 20.302 16.710 ( -18.709 12.125 -9.636) 24.288 16.710 ( -18.709 12.125 9.636) 24.288 18.479 ( 11.707 -0.227 -8.177) 14.282 18.479 ( 11.707 -0.227 8.177) 14.282 20.809 ( -9.522 -9.165 -12.682) 18.317 20.809 ( -9.522 -9.165 12.682) 18.317 ======================= Grid point 896 (105/132) ======================= q-point: ( 0.30 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 3.802 6.351 -2.010) 7.670 2.341 ( 3.802 6.351 2.010) 7.670 3.245 ( 10.557 7.023 -14.815) 19.500 3.245 ( 10.557 7.023 14.815) 19.500 3.820 ( 10.215 5.954 -3.142) 12.234 3.820 ( 10.215 5.954 3.142) 12.234 7.820 ( 23.610 32.304 -6.374) 40.517 7.820 ( 23.610 32.304 6.374) 40.517 9.101 ( -6.332 -1.091 -15.554) 16.829 9.101 ( -6.332 -1.091 15.554) 16.829 12.182 ( 27.205 18.964 -5.710) 33.650 12.182 ( 27.205 18.964 5.710) 33.650 12.256 ( 9.910 17.785 -7.597) 21.731 12.256 ( 9.910 17.785 7.597) 21.731 13.949 ( 1.854 -1.209 -12.997) 13.184 13.949 ( 1.854 -1.209 12.997) 13.184 15.212 ( 17.792 -10.439 -4.027) 21.017 15.212 ( 17.792 -10.439 4.027) 21.017 16.598 ( -11.183 15.603 -10.837) 22.045 16.598 ( -11.183 15.603 10.837) 22.045 18.625 ( 6.526 -2.437 -10.962) 12.988 18.625 ( 6.526 -2.437 10.962) 12.988 20.518 ( -12.243 -11.214 -11.992) 20.480 20.518 ( -12.243 -11.214 11.992) 20.480 ======================= Grid point 898 (106/132) ======================= q-point: ( 0.35 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 2.331 5.809 -1.703) 6.487 2.455 ( 2.331 5.809 1.703) 6.487 3.465 ( 7.947 4.928 -11.125) 14.533 3.465 ( 7.947 4.928 11.125) 14.533 4.037 ( 8.883 4.119 -0.463) 9.802 4.037 ( 8.883 4.119 0.463) 9.802 8.471 ( 17.472 25.134 -3.777) 30.842 8.471 ( 17.472 25.134 3.777) 30.842 8.971 ( -7.670 1.356 -6.929) 10.425 8.971 ( -7.670 1.356 6.929) 10.425 12.045 ( -14.067 5.744 -9.801) 18.081 12.045 ( -14.067 5.744 9.801) 18.081 13.147 ( 27.442 14.205 -5.031) 31.308 13.147 ( 27.442 14.205 5.031) 31.308 14.082 ( 14.419 6.411 -16.346) 22.720 14.082 ( 14.419 6.411 16.346) 22.720 15.428 ( 15.222 -4.148 -4.640) 16.445 15.428 ( 15.222 -4.148 4.640) 16.445 16.618 ( -2.968 13.229 -10.297) 17.025 16.618 ( -2.968 13.229 10.297) 17.025 18.651 ( 0.642 -5.187 -11.798) 12.904 18.651 ( 0.642 -5.187 11.798) 12.904 20.176 ( -13.410 -11.746 -12.441) 21.739 20.176 ( -13.410 -11.746 12.441) 21.739 ======================= Grid point 900 (107/132) ======================= q-point: ( 0.40 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 0.627 5.090 -1.556) 5.360 2.535 ( 0.627 5.090 1.556) 5.360 3.615 ( 5.009 2.787 -7.141) 9.157 3.615 ( 5.009 2.787 7.141) 9.157 4.200 ( 6.384 1.862 -0.976) 6.721 4.200 ( 6.384 1.862 0.976) 6.721 8.738 ( -0.988 -3.714 -3.055) 4.909 8.738 ( -0.987 -3.714 3.055) 4.909 9.052 ( 3.475 25.955 -3.722) 26.450 9.052 ( 3.475 25.955 3.722) 26.450 11.868 ( -12.616 5.961 -10.825) 17.660 11.868 ( -12.616 5.961 10.825) 17.660 13.468 ( 6.944 1.298 -14.844) 16.439 13.468 ( 6.944 1.298 14.844) 16.439 14.507 ( 19.141 8.166 -9.566) 22.903 14.507 ( 19.141 8.166 9.566) 22.903 15.639 ( 8.199 4.464 -5.168) 10.670 15.639 ( 8.199 4.464 5.168) 10.670 16.781 ( 10.036 8.169 -6.995) 14.710 16.781 ( 10.036 8.169 6.995) 14.710 18.532 ( -6.636 -8.531 -9.295) 14.255 18.532 ( -6.636 -8.531 9.295) 14.255 19.858 ( -10.212 -9.000 -13.468) 19.149 19.858 ( -10.212 -9.000 13.468) 19.149 ======================= Grid point 902 (108/132) ======================= q-point: ( 0.45 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -1.201 4.186 -1.499) 4.606 2.577 ( -1.201 4.186 1.499) 4.606 3.692 ( 1.838 0.705 -4.567) 4.974 3.692 ( 1.838 0.705 4.567) 4.974 4.288 ( 2.937 -0.566 -1.104) 3.188 4.288 ( 2.937 -0.566 1.104) 3.188 8.664 ( -1.125 -2.968 -0.431) 3.203 8.664 ( -1.125 -2.968 0.431) 3.203 9.306 ( -3.973 21.059 -2.541) 21.580 9.306 ( -3.973 21.059 2.541) 21.580 11.750 ( -8.359 7.858 -11.797) 16.456 11.750 ( -8.359 7.858 11.797) 16.456 13.540 ( 2.554 -1.355 -17.963) 18.194 13.540 ( 2.554 -1.355 17.963) 18.194 14.779 ( 7.484 -0.058 -5.968) 9.573 14.779 ( 7.484 -0.058 5.968) 9.573 15.768 ( -1.451 8.989 -4.613) 10.207 15.768 ( -1.451 8.989 4.613) 10.207 17.073 ( 14.657 -0.875 -1.214) 14.733 17.073 ( 14.657 -0.875 1.214) 14.733 18.297 ( -7.765 -6.789 -3.591) 10.921 18.297 ( -7.765 -6.789 3.591) 10.921 19.677 ( -2.960 -3.952 -13.862) 14.715 19.677 ( -2.960 -3.952 13.862) 14.715 ======================= Grid point 928 (109/132) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 5.741 9.943 -5.504) 12.732 1.832 ( 5.741 9.943 5.504) 12.732 2.298 ( 7.722 13.374 -14.542) 21.212 2.298 ( 7.722 13.374 14.542) 21.212 3.049 ( 5.069 8.779 -32.343) 33.894 3.049 ( 5.069 8.779 32.343) 33.894 5.171 ( 25.824 44.728 -12.164) 53.060 5.171 ( 25.824 44.728 12.164) 53.060 7.336 ( 40.250 69.714 -8.679) 80.966 7.336 ( 40.250 69.714 8.679) 80.966 9.591 ( -2.866 -4.964 -33.080) 33.573 9.591 ( -2.866 -4.964 33.080) 33.573 12.713 ( 4.268 7.392 -8.832) 12.283 12.713 ( 4.268 7.392 8.832) 12.283 13.207 ( 6.254 10.831 -7.244) 14.454 13.207 ( 6.254 10.831 7.244) 14.454 14.792 ( -0.069 -0.120 -4.390) 4.392 14.792 ( -0.069 -0.120 4.390) 4.392 17.297 ( 13.901 24.077 -14.481) 31.347 17.297 ( 13.901 24.077 14.481) 31.347 18.323 ( -21.537 -37.303 -7.607) 43.740 18.323 ( -21.537 -37.303 7.607) 43.740 21.211 ( -3.762 -6.516 -16.115) 17.785 21.211 ( -3.762 -6.516 16.115) 17.785 ======================= Grid point 930 (110/132) ======================= q-point: ( 0.15 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 5.358 9.016 -3.560) 11.075 2.022 ( 5.358 9.016 3.560) 11.075 2.573 ( 9.609 11.928 -16.510) 22.521 2.573 ( 9.609 11.928 16.510) 22.521 3.252 ( 7.469 9.534 -21.177) 24.395 3.252 ( 7.469 9.534 21.177) 24.395 6.090 ( 27.143 46.088 -9.544) 54.332 6.090 ( 27.143 46.088 9.544) 54.332 8.704 ( 41.257 53.237 -9.414) 68.007 8.704 ( 41.257 53.237 9.414) 68.007 9.555 ( 4.951 2.818 -26.902) 27.499 9.555 ( 4.951 2.818 26.902) 27.499 12.793 ( -7.873 14.729 -8.727) 18.844 12.793 ( -7.873 14.729 8.727) 18.844 13.475 ( 16.569 2.028 -6.754) 18.008 13.475 ( 16.569 2.028 6.754) 18.008 14.749 ( 0.603 -9.093 -1.668) 9.264 14.749 ( 0.603 -9.093 1.668) 9.264 17.499 ( -20.849 11.440 -4.655) 24.233 17.499 ( -20.849 11.440 4.655) 24.233 17.942 ( 15.181 -11.102 -3.794) 19.186 17.942 ( 15.181 -11.102 3.794) 19.186 21.060 ( -5.432 -8.055 -14.811) 17.713 21.060 ( -5.432 -8.055 14.811) 17.714 ======================= Grid point 932 (111/132) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 4.643 8.837 -2.471) 10.284 2.197 ( 4.643 8.837 2.471) 10.284 2.863 ( 10.658 10.609 -16.520) 22.339 2.863 ( 10.658 10.609 16.520) 22.339 3.484 ( 8.648 8.574 -12.015) 17.107 3.484 ( 8.648 8.574 12.015) 17.107 6.997 ( 24.638 45.206 -7.355) 52.007 6.997 ( 24.638 45.206 7.355) 52.007 9.256 ( -1.337 5.115 -22.887) 23.490 9.256 ( -1.337 5.115 22.887) 23.490 10.348 ( 50.409 41.982 -5.595) 65.840 10.348 ( 50.409 41.982 5.595) 65.840 12.749 ( -14.714 16.463 -8.700) 23.733 12.749 ( -14.714 16.463 8.700) 23.733 13.763 ( 13.930 -0.714 -3.323) 14.339 13.763 ( 13.930 -0.714 3.323) 14.339 14.669 ( 7.108 -16.702 -2.664) 18.346 14.669 ( 7.108 -16.702 2.664) 18.346 17.204 ( -21.556 13.204 -6.607) 26.128 17.204 ( -21.556 13.204 6.607) 26.128 18.210 ( 17.167 -2.971 -6.937) 18.753 18.210 ( 17.167 -2.971 6.937) 18.753 20.857 ( -7.601 -10.488 -13.640) 18.810 20.857 ( -7.601 -10.488 13.640) 18.810 ======================= Grid point 934 (112/132) ======================= q-point: ( 0.25 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 3.536 8.861 -1.867) 9.722 2.356 ( 3.536 8.861 1.867) 9.722 3.141 ( 10.198 8.632 -14.987) 20.078 3.141 ( 10.198 8.632 14.987) 20.078 3.714 ( 9.029 6.695 -5.293) 12.424 3.714 ( 9.029 6.695 5.293) 12.424 7.821 ( 20.283 41.201 -4.749) 46.168 7.821 ( 20.283 41.201 4.749) 46.168 9.215 ( -5.800 2.946 -15.653) 16.951 9.215 ( -5.800 2.946 15.653) 16.951 11.637 ( 50.811 35.267 -4.461) 62.012 11.637 ( 50.811 35.267 4.461) 62.012 12.627 ( -17.731 16.152 -8.770) 25.538 12.627 ( -17.731 16.152 8.770) 25.538 13.891 ( 3.471 -2.430 -8.690) 9.667 13.891 ( 3.471 -2.430 8.690) 9.667 14.738 ( 19.864 -15.167 -3.908) 25.296 14.738 ( 19.864 -15.167 3.908) 25.296 17.029 ( -17.412 17.576 -8.393) 26.125 17.029 ( -17.412 17.576 8.393) 26.125 18.425 ( 12.146 -5.016 -9.558) 16.249 18.425 ( 12.146 -5.016 9.558) 16.249 20.587 ( -9.977 -12.976 -12.901) 20.840 20.587 ( -9.977 -12.976 12.901) 20.840 ======================= Grid point 936 (113/132) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 2.014 8.803 -1.546) 9.162 2.493 ( 2.014 8.803 1.546) 9.162 3.377 ( 8.420 6.197 -12.034) 15.941 3.377 ( 8.420 6.197 12.034) 15.941 3.924 ( 8.744 4.310 -1.261) 9.829 3.924 ( 8.744 4.310 1.261) 9.829 8.477 ( 13.558 27.499 -1.227) 30.684 8.477 ( 13.558 27.499 1.227) 30.684 9.163 ( -6.658 12.524 -4.337) 14.832 9.163 ( -6.658 12.524 4.337) 14.832 12.415 ( -14.086 12.890 -8.097) 20.739 12.415 ( -14.086 12.890 8.097) 20.739 12.770 ( 33.535 24.142 -4.155) 41.530 12.770 ( 33.535 24.142 4.155) 41.530 13.938 ( 6.827 0.946 -16.777) 18.137 13.938 ( 6.827 0.946 16.777) 18.137 15.009 ( 24.111 -8.891 -4.369) 26.067 15.009 ( 24.111 -8.891 4.369) 26.067 16.928 ( -13.972 15.776 -8.793) 22.834 16.928 ( -13.972 15.776 8.793) 22.834 18.526 ( 6.548 -7.174 -11.253) 14.865 18.526 ( 6.548 -7.174 11.253) 14.865 20.262 ( -11.588 -14.206 -12.923) 22.429 20.262 ( -11.588 -14.206 12.923) 22.429 ======================= Grid point 938 (114/132) ======================= q-point: ( 0.35 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 0.151 8.498 -1.395) 8.613 2.599 ( 0.151 8.498 1.395) 8.613 3.552 ( 5.993 3.750 -8.192) 10.820 3.552 ( 5.993 3.750 8.192) 10.820 4.095 ( 7.501 1.617 -0.694) 7.705 4.095 ( 7.501 1.617 0.694) 7.705 8.713 ( 0.532 -1.472 -4.839) 5.086 8.713 ( 0.532 -1.472 4.839) 5.086 9.361 ( -1.062 37.675 -4.693) 37.981 9.361 ( -1.062 37.675 4.693) 37.981 12.236 ( -18.374 12.720 -9.300) 24.205 12.236 ( -18.374 12.720 9.300) 24.205 13.329 ( 12.705 5.333 -10.791) 17.501 13.329 ( 12.704 5.333 10.791) 17.501 14.243 ( 20.260 8.698 -12.377) 25.285 14.243 ( 20.260 8.698 12.377) 25.285 15.380 ( 24.091 -0.092 -4.349) 24.480 15.380 ( 24.091 -0.092 4.349) 24.480 16.860 ( -8.242 9.489 -7.702) 14.741 16.860 ( -8.242 9.489 7.702) 14.741 18.500 ( -0.188 -9.502 -10.329) 14.036 18.500 ( -0.188 -9.502 10.329) 14.036 19.930 ( -10.411 -12.432 -13.444) 21.064 19.930 ( -10.411 -12.432 13.444) 21.064 ======================= Grid point 940 (115/132) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -1.902 7.858 -1.335) 8.194 2.665 ( -1.902 7.858 1.335) 8.194 3.658 ( 3.271 1.503 -4.854) 6.043 3.658 ( 3.271 1.503 4.854) 6.043 4.208 ( 5.162 -1.082 -1.065) 5.380 4.208 ( 5.162 -1.082 1.065) 5.380 8.647 ( -1.542 -4.985 -1.219) 5.358 8.647 ( -1.542 -4.985 1.219) 5.358 9.698 ( -6.459 37.805 -3.153) 38.482 9.698 ( -6.459 37.805 3.153) 38.482 12.067 ( -15.463 13.393 -10.240) 22.876 12.067 ( -15.463 13.393 10.240) 22.876 13.471 ( 3.991 -0.293 -16.572) 17.049 13.471 ( 3.991 -0.293 16.572) 17.049 14.608 ( 13.005 2.110 -6.383) 14.640 14.608 ( 13.005 2.110 6.383) 14.640 15.796 ( 14.729 10.876 -4.529) 18.862 15.796 ( 14.729 10.876 4.529) 18.862 16.850 ( 3.670 -2.980 -3.635) 5.963 16.850 ( 3.670 -2.980 3.635) 5.963 18.341 ( -5.882 -9.476 -5.792) 12.568 18.341 ( -5.882 -9.476 5.792) 12.568 19.691 ( -5.130 -7.549 -13.408) 16.219 19.691 ( -5.130 -7.549 13.408) 16.219 ======================= Grid point 942 (116/132) ======================= q-point: ( 0.45 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -3.963 6.864 -1.320) 8.035 2.688 ( -3.963 6.864 1.320) 8.035 3.694 ( 0.272 -0.470 -3.480) 3.522 3.694 ( 0.272 -0.470 3.480) 3.522 4.248 ( 1.965 -3.403 -1.091) 4.078 4.248 ( 1.965 -3.403 1.091) 4.078 8.605 ( 1.747 -3.026 -0.300) 3.507 8.605 ( 1.747 -3.026 0.300) 3.507 9.838 ( -18.223 31.563 -2.113) 36.507 9.838 ( -18.223 31.563 2.113) 36.507 11.996 ( -9.382 16.250 -10.774) 21.637 11.996 ( -9.382 16.250 10.774) 21.637 13.502 ( 1.145 -1.984 -17.559) 17.708 13.502 ( 1.145 -1.984 17.559) 17.708 14.727 ( 2.707 -4.689 -3.928) 6.689 14.727 ( 2.707 -4.689 3.928) 6.689 15.992 ( -6.718 11.636 -3.340) 13.845 15.992 ( -6.718 11.636 3.340) 13.845 16.888 ( 9.571 -16.578 -1.391) 19.193 16.888 ( 9.571 -16.578 1.391) 19.193 18.213 ( 0.995 -1.724 -1.996) 2.819 18.213 ( 0.995 -1.724 1.996) 2.819 19.610 ( 1.638 -2.837 -13.119) 13.522 19.610 ( 1.638 -2.837 13.119) 13.522 ======================= Grid point 972 (117/132) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 5.267 9.123 -2.330) 10.789 2.203 ( 5.267 9.123 2.330) 10.789 2.822 ( 7.406 12.828 -16.206) 21.956 2.822 ( 7.406 12.828 16.207) 21.956 3.451 ( 5.889 10.200 -13.194) 17.687 3.451 ( 5.889 10.200 13.194) 17.687 7.020 ( 26.654 46.167 -6.841) 53.746 7.020 ( 26.654 46.167 6.841) 53.746 9.307 ( 3.040 5.265 -22.810) 23.606 9.307 ( 3.040 5.265 22.810) 23.606 10.098 ( 30.668 53.119 -7.253) 61.764 10.098 ( 30.668 53.119 7.253) 61.764 13.060 ( 5.462 9.460 -8.200) 13.659 13.060 ( 5.462 9.460 8.200) 13.659 13.537 ( 3.511 6.082 -6.060) 9.276 13.537 ( 3.511 6.082 6.060) 9.276 14.523 ( -7.059 -12.227 -4.651) 14.865 14.523 ( -7.059 -12.227 4.651) 14.865 17.570 ( -1.968 -3.408 -4.606) 6.058 17.570 ( -1.968 -3.408 4.606) 6.058 17.938 ( 5.056 8.758 -6.858) 12.219 17.938 ( 5.056 8.758 6.858) 12.219 20.869 ( -6.479 -11.222 -14.067) 19.125 20.869 ( -6.479 -11.222 14.067) 19.125 ======================= Grid point 974 (118/132) ======================= q-point: ( 0.20 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 4.551 9.602 -1.655) 10.754 2.382 ( 4.551 9.602 1.655) 10.754 3.075 ( 8.204 10.545 -14.622) 19.807 3.075 ( 8.204 10.545 14.622) 19.807 3.651 ( 6.566 8.013 -6.903) 12.449 3.651 ( 6.566 8.013 6.903) 12.449 7.886 ( 21.454 41.772 -2.629) 47.033 7.886 ( 21.454 41.772 2.629) 47.033 9.335 ( -1.965 4.973 -14.372) 15.334 9.335 ( -1.965 4.973 14.372) 15.334 11.231 ( 39.821 45.012 -4.536) 60.269 11.231 ( 39.821 45.012 4.536) 60.269 13.111 ( -14.410 18.702 -8.060) 24.948 13.111 ( -14.410 18.702 8.060) 24.948 13.732 ( 13.032 -1.753 -3.573) 13.626 13.732 ( 13.031 -1.753 3.573) 13.626 14.341 ( 4.716 -14.780 -8.842) 17.857 14.341 ( 4.716 -14.780 8.842) 17.857 17.476 ( -13.464 12.473 -5.616) 19.193 17.476 ( -13.464 12.473 5.616) 19.193 18.135 ( 13.368 -4.138 -7.880) 16.060 18.135 ( 13.368 -4.138 7.880) 16.060 20.613 ( -8.657 -13.926 -13.677) 21.353 20.613 ( -8.657 -13.926 13.677) 21.353 ======================= Grid point 976 (119/132) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 3.087 10.200 -1.318) 10.738 2.548 ( 3.087 10.200 1.318) 10.738 3.305 ( 7.685 7.702 -12.060) 16.242 3.305 ( 7.685 7.702 12.060) 16.242 3.833 ( 6.856 5.127 -2.499) 8.918 3.833 ( 6.856 5.127 2.499) 8.918 8.517 ( 11.267 22.601 -5.222) 25.788 8.517 ( 11.267 22.601 5.222) 25.788 9.421 ( -0.955 22.630 -0.847) 22.666 9.421 ( -0.955 22.630 0.847) 22.666 12.285 ( 35.942 28.913 -3.462) 46.257 12.285 ( 35.942 28.913 3.462) 46.257 13.008 ( -18.197 21.786 -8.111) 29.522 13.008 ( -18.197 21.786 8.111) 29.522 13.850 ( 4.199 -0.786 -14.096) 14.729 13.850 ( 4.199 -0.786 14.096) 14.729 14.474 ( 24.186 -11.167 -6.114) 27.332 14.474 ( 24.186 -11.167 6.114) 27.332 17.350 ( -16.250 13.458 -7.213) 22.298 17.350 ( -16.250 13.458 7.213) 22.298 18.291 ( 11.263 -7.851 -10.396) 17.221 18.291 ( 11.263 -7.851 10.396) 17.221 20.300 ( -10.195 -15.595 -13.740) 23.150 20.300 ( -10.195 -15.595 13.740) 23.150 ======================= Grid point 978 (120/132) ======================= q-point: ( 0.30 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 1.000 10.599 -1.172) 10.711 2.688 ( 1.000 10.599 1.172) 10.711 3.488 ( 6.160 4.876 -8.684) 11.710 3.488 ( 6.160 4.876 8.684) 11.710 3.986 ( 6.722 1.844 -0.347) 6.979 3.986 ( 6.722 1.844 0.347) 6.979 8.693 ( 0.187 -1.162 -6.594) 6.699 8.693 ( 0.187 -1.162 6.594) 6.699 9.785 ( 1.269 44.343 -5.829) 44.743 9.785 ( 1.269 44.343 5.829) 44.743 12.685 ( -13.271 13.126 -6.748) 19.848 12.685 ( -13.271 13.126 6.748) 19.848 13.188 ( 12.067 18.363 -6.775) 22.993 13.188 ( 12.067 18.363 6.775) 22.993 14.015 ( 14.378 6.840 -15.479) 22.206 14.015 ( 14.378 6.840 15.479) 22.206 14.867 ( 30.305 -5.510 -4.592) 31.143 14.867 ( 30.305 -5.510 4.592) 31.143 17.179 ( -16.240 8.303 -6.868) 19.489 17.179 ( -16.240 8.303 6.868) 19.489 18.355 ( 5.743 -9.303 -10.548) 15.192 18.355 ( 5.743 -9.303 10.548) 15.192 19.970 ( -9.823 -14.591 -13.936) 22.441 19.970 ( -9.823 -14.591 13.936) 22.441 ======================= Grid point 980 (121/132) ======================= q-point: ( 0.35 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( -1.493 10.538 -1.125) 10.702 2.790 ( -1.493 10.538 1.125) 10.702 3.613 ( 4.069 2.408 -5.218) 7.042 3.613 ( 4.069 2.408 5.218) 7.042 4.098 ( 5.858 -1.394 -0.918) 6.091 4.098 ( 5.858 -1.394 0.918) 6.091 8.622 ( -2.091 -6.021 -2.208) 6.745 8.622 ( -2.091 -6.021 2.208) 6.745 10.233 ( -4.490 47.488 -3.858) 47.856 10.233 ( -4.490 47.488 3.858) 47.856 12.518 ( -18.999 14.601 -7.767) 25.189 12.518 ( -18.999 14.601 7.767) 25.189 13.420 ( 3.514 5.147 -14.213) 15.519 13.420 ( 3.514 5.147 14.213) 15.519 14.387 ( 16.281 5.075 -8.437) 19.027 14.387 ( 16.281 5.075 8.437) 19.027 15.417 ( 34.276 3.047 -3.826) 34.624 15.417 ( 34.276 3.047 3.826) 34.624 16.949 ( -14.730 -1.541 -4.164) 15.384 16.949 ( -14.730 -1.541 4.164) 15.384 18.303 ( -0.638 -9.176 -7.247) 11.710 18.303 ( -0.638 -9.176 7.247) 11.710 19.700 ( -6.244 -10.262 -13.255) 17.888 19.700 ( -6.244 -10.262 13.255) 17.888 ======================= Grid point 982 (122/132) ======================= q-point: ( 0.40 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( -4.091 9.837 -1.118) 10.712 2.843 ( -4.091 9.837 1.118) 10.712 3.676 ( 1.623 0.366 -2.824) 3.278 3.676 ( 1.623 0.366 2.824) 3.278 4.157 ( 4.069 -4.007 -1.058) 5.807 4.157 ( 4.069 -4.007 1.058) 5.807 8.546 ( 0.325 -5.040 -0.375) 5.064 8.546 ( 0.325 -5.040 0.375) 5.064 10.522 ( -16.053 43.863 -1.843) 46.745 10.522 ( -16.053 43.863 1.843) 46.745 12.373 ( -14.527 16.470 -8.406) 23.515 12.373 ( -14.527 16.470 8.406) 23.515 13.484 ( 0.333 2.183 -16.402) 16.550 13.484 ( 0.333 2.183 16.402) 16.550 14.603 ( 7.348 -2.313 -3.975) 8.669 14.603 ( 7.348 -2.313 3.975) 8.669 16.034 ( 25.179 11.413 -3.485) 27.863 16.034 ( 25.179 11.413 3.485) 27.863 16.625 ( -10.444 -18.984 -0.608) 21.676 16.625 ( -10.444 -18.984 0.608) 21.676 18.197 ( -1.795 -4.505 -2.759) 5.579 18.197 ( -1.795 -4.505 2.759) 5.579 19.562 ( -0.808 -5.322 -11.940) 13.097 19.562 ( -0.808 -5.322 11.940) 13.097 ======================= Grid point 1014 (123/132) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 5.521 9.563 -1.193) 11.107 2.574 ( 5.521 9.563 1.193) 11.107 3.276 ( 5.420 9.387 -11.880) 16.082 3.276 ( 5.420 9.387 11.880) 16.082 3.798 ( 3.855 6.677 -3.121) 8.317 3.798 ( 3.855 6.677 3.121) 8.317 8.533 ( 11.320 19.607 -6.935) 23.678 8.533 ( 11.320 19.607 6.935) 23.678 9.560 ( 11.804 20.445 -1.184) 23.638 9.560 ( 11.804 20.445 1.184) 23.638 12.097 ( 23.481 40.671 -3.412) 47.086 12.097 ( 23.481 40.671 3.412) 47.086 13.412 ( 4.876 8.446 -7.553) 12.336 13.412 ( 4.876 8.446 7.553) 12.336 13.752 ( 3.379 5.853 -1.299) 6.882 13.752 ( 3.379 5.853 1.299) 6.882 14.134 ( -2.293 -3.972 -12.462) 13.279 14.134 ( -2.293 -3.972 12.462) 13.279 17.629 ( 0.566 0.980 -2.475) 2.721 17.629 ( 0.566 0.980 2.475) 2.721 18.086 ( 0.376 0.651 -9.587) 9.616 18.086 ( 0.376 0.651 9.587) 9.616 20.309 ( -9.369 -16.227 -14.132) 23.469 20.309 ( -9.369 -16.227 14.132) 23.469 ======================= Grid point 1016 (124/132) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 3.774 10.639 -0.989) 11.332 2.757 ( 3.774 10.639 0.989) 11.332 3.444 ( 5.045 6.188 -8.628) 11.755 3.444 ( 5.045 6.188 8.628) 11.755 3.914 ( 3.992 2.963 -0.715) 5.023 3.914 ( 3.992 2.963 0.715) 5.023 8.683 ( -0.374 -1.152 -7.591) 7.687 8.683 ( -0.374 -1.152 7.591) 7.687 10.117 ( 12.632 41.764 -6.565) 44.123 10.117 ( 12.632 41.764 6.565) 44.123 12.755 ( 14.634 17.767 -3.507) 23.284 12.755 ( 14.634 17.767 3.507) 23.283 13.485 ( -11.644 25.482 -5.896) 28.630 13.485 ( -11.644 25.482 5.896) 28.630 13.898 ( 6.454 6.217 -14.289) 16.867 13.898 ( 6.454 6.217 14.289) 16.867 14.286 ( 25.884 -7.763 -7.350) 28.004 14.286 ( 25.884 -7.763 7.350) 28.004 17.510 ( -13.671 0.824 -5.520) 14.767 17.510 ( -13.671 0.824 5.520) 14.767 18.151 ( 7.369 -4.842 -11.151) 14.216 18.151 ( 7.369 -4.842 11.151) 14.216 19.983 ( -9.326 -15.593 -14.450) 23.215 19.983 ( -9.326 -15.593 14.450) 23.215 ======================= Grid point 1018 (125/132) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( 0.931 11.550 -0.937) 11.625 2.910 ( 0.931 11.550 0.937) 11.625 3.571 ( 4.011 3.371 -5.334) 7.477 3.571 ( 4.011 3.371 5.334) 7.477 3.994 ( 4.179 -1.025 -0.576) 4.341 3.994 ( 4.179 -1.025 0.576) 4.341 8.603 ( -2.863 -6.402 -2.996) 7.626 8.603 ( -2.863 -6.402 2.996) 7.626 10.727 ( 4.755 47.958 -4.254) 48.381 10.727 ( 4.755 47.958 4.254) 48.381 12.909 ( -8.408 9.294 -4.962) 13.480 12.909 ( -8.408 9.294 4.962) 13.480 13.541 ( -7.867 17.739 -10.220) 21.933 13.541 ( -7.867 17.739 10.220) 21.933 14.176 ( 14.471 7.896 -11.110) 19.879 14.176 ( 14.471 7.896 11.110) 19.879 14.783 ( 36.930 -2.941 -3.909) 37.253 14.783 ( 36.930 -2.941 3.909) 37.253 17.213 ( -17.524 -5.716 -3.175) 18.704 17.213 ( -17.524 -5.716 3.175) 18.704 18.196 ( 3.557 -5.707 -8.170) 10.582 18.196 ( 3.557 -5.707 8.170) 10.582 19.702 ( -6.751 -11.762 -13.455) 19.104 19.702 ( -6.751 -11.762 13.455) 19.104 ======================= Grid point 1020 (126/132) ======================= q-point: ( 0.35 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -2.598 11.707 -0.946) 12.029 3.013 ( -2.598 11.707 0.946) 12.029 3.649 ( 2.370 1.195 -2.633) 3.739 3.649 ( 2.370 1.195 2.633) 3.739 4.039 ( 4.223 -4.435 -0.954) 6.198 4.039 ( 4.223 -4.435 0.954) 6.198 8.497 ( -1.295 -6.217 -0.171) 6.352 8.497 ( -1.295 -6.217 0.171) 6.352 11.199 ( -6.845 48.125 -1.516) 48.633 11.199 ( -6.845 48.125 1.516) 48.633 12.788 ( -15.440 12.341 -4.679) 20.312 12.788 ( -15.440 12.341 4.679) 20.312 13.569 ( -4.692 10.066 -14.371) 18.162 13.569 ( -4.692 10.066 14.371) 18.162 14.438 ( 10.159 0.187 -5.850) 11.725 14.438 ( 10.159 0.187 5.850) 11.725 15.449 ( 40.478 -1.727 -2.545) 40.595 15.449 ( 40.478 -1.727 2.545) 40.595 16.793 ( -20.259 -12.669 -0.912) 23.911 16.793 ( -20.259 -12.669 0.912) 23.911 18.171 ( -0.048 -3.841 -3.812) 5.412 18.171 ( -0.048 -3.841 3.812) 5.412 19.530 ( -2.449 -6.773 -10.940) 13.098 19.530 ( -2.449 -6.773 10.940) 13.098 ======================= Grid point 1022 (127/132) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( -6.101 10.568 -0.955) 12.240 3.049 ( -6.101 10.568 0.955) 12.240 3.675 ( 0.230 -0.398 -1.340) 1.416 3.675 ( 0.230 -0.398 1.340) 1.416 4.053 ( 3.578 -6.198 -0.998) 7.226 4.053 ( 3.578 -6.198 0.998) 7.226 8.452 ( 2.391 -4.141 -1.068) 4.900 8.452 ( 2.391 -4.141 1.068) 4.900 11.393 ( -24.026 41.614 -0.019) 48.051 11.393 ( -24.026 41.614 0.019) 48.051 12.701 ( -9.463 16.390 -4.801) 19.525 12.701 ( -9.463 16.390 4.801) 19.525 13.579 ( -4.533 7.851 -15.155) 17.659 13.579 ( -4.533 7.851 15.155) 17.659 14.526 ( 3.019 -5.229 -3.321) 6.891 14.526 ( 3.019 -5.229 3.321) 6.891 15.957 ( 16.356 -28.329 -0.359) 32.714 15.957 ( 16.356 -28.329 0.359) 32.714 16.394 ( -3.432 5.944 -3.885) 7.887 16.394 ( -3.432 5.944 3.885) 7.887 18.147 ( 0.691 -1.197 -2.079) 2.496 18.147 ( 0.691 -1.197 2.079) 2.496 19.477 ( 1.912 -3.311 -9.505) 10.245 19.477 ( 1.912 -3.311 9.505) 10.245 ======================= Grid point 1058 (128/132) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 5.717 9.901 -0.854) 11.465 2.964 ( 5.717 9.901 0.854) 11.465 3.551 ( 2.584 4.476 -5.245) 7.364 3.551 ( 2.584 4.476 5.245) 7.364 3.950 ( 0.399 0.691 -0.268) 0.842 3.950 ( 0.399 0.691 0.268) 0.842 8.595 ( -3.613 -6.258 -3.292) 7.941 8.595 ( -3.613 -6.258 3.292) 7.941 10.940 ( 22.571 39.095 -4.286) 45.346 10.940 ( 22.571 39.095 4.286) 45.346 13.001 ( 4.345 7.525 -3.626) 9.415 13.001 ( 4.345 7.525 3.626) 9.415 13.916 ( 6.098 10.562 -3.688) 12.741 13.916 ( 6.098 10.562 3.688) 12.741 14.081 ( 4.798 8.310 -13.833) 16.836 14.081 ( 4.798 8.310 13.833) 16.836 14.254 ( 8.082 13.998 -2.370) 16.336 14.254 ( 8.082 13.998 2.370) 16.336 17.355 ( -8.788 -15.221 -2.089) 17.699 17.355 ( -8.788 -15.221 2.089) 17.699 18.121 ( 0.443 0.767 -8.754) 8.798 18.121 ( 0.443 0.767 8.754) 8.798 19.702 ( -7.016 -12.153 -13.605) 19.545 19.702 ( -7.016 -12.153 13.605) 19.545 ======================= Grid point 1060 (129/132) ======================= q-point: ( 0.30 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( 2.096 11.406 -0.844) 11.627 3.141 ( 2.096 11.406 0.844) 11.627 3.623 ( 2.130 1.926 -2.479) 3.794 3.623 ( 2.130 1.926 2.479) 3.794 3.946 ( 1.080 -3.730 -0.697) 3.945 3.946 ( 1.080 -3.730 0.697) 3.945 8.469 ( -2.890 -6.436 -0.178) 7.058 8.469 ( -2.890 -6.436 0.178) 7.058 11.632 ( 10.247 41.298 -0.759) 42.557 11.632 ( 10.247 41.298 0.759) 42.557 13.078 ( -4.243 8.493 -1.184) 9.567 13.078 ( -4.243 8.493 1.184) 9.567 13.891 ( -15.958 16.881 -10.243) 25.388 13.891 ( -15.958 16.881 10.243) 25.388 14.270 ( 10.570 0.445 -9.029) 13.909 14.270 ( 10.570 0.445 9.029) 13.909 14.757 ( 32.939 0.444 -2.341) 33.025 14.757 ( 32.939 0.444 2.341) 33.025 16.967 ( -15.734 -17.270 -1.482) 23.410 16.967 ( -15.734 -17.270 1.482) 23.410 18.135 ( 0.847 -1.042 -4.574) 4.767 18.135 ( 0.847 -1.043 4.574) 4.767 19.513 ( -3.615 -7.185 -10.457) 13.192 19.513 ( -3.615 -7.185 10.457) 13.192 ======================= Grid point 1062 (130/132) ======================= q-point: ( 0.35 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( -3.382 11.752 -0.862) 12.260 3.249 ( -3.382 11.752 0.862) 12.260 3.662 ( 1.120 0.133 -0.707) 1.331 3.662 ( 1.120 0.133 0.707) 1.331 3.925 ( 3.007 -6.795 -0.841) 7.478 3.925 ( 3.007 -6.795 0.841) 7.478 8.387 ( 0.047 -4.587 -1.301) 4.768 8.387 ( 0.047 -4.587 1.301) 4.768 12.071 ( -6.176 36.204 -2.367) 36.804 12.071 ( -6.176 36.204 2.368) 36.804 13.046 ( -11.900 15.829 -0.649) 19.814 13.046 ( -11.900 15.829 0.649) 19.814 13.808 ( -10.294 13.229 -12.420) 20.863 13.808 ( -10.294 13.229 12.420) 20.863 14.404 ( 6.045 -3.258 -5.180) 8.602 14.404 ( 6.045 -3.258 5.180) 8.602 15.263 ( 31.340 -18.278 -0.475) 36.284 15.263 ( 31.340 -18.278 0.475) 36.284 16.549 ( -12.840 -9.234 -4.165) 16.355 16.549 ( -12.840 -9.234 4.165) 16.355 18.132 ( 0.122 -0.700 -1.947) 2.072 18.132 ( 0.121 -0.700 1.947) 2.072 19.428 ( -0.214 -3.573 -7.059) 7.914 19.428 ( -0.214 -3.573 7.059) 7.914 ======================= Grid point 1100 (131/132) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( 5.394 9.343 -0.840) 10.821 3.352 ( 5.394 9.343 0.840) 10.821 3.647 ( 0.254 0.440 -0.398) 0.645 3.647 ( 0.254 0.440 0.398) 0.645 3.855 ( -2.831 -4.903 -0.535) 5.687 3.855 ( -2.831 -4.903 0.535) 5.687 8.363 ( -2.263 -3.920 -1.339) 4.720 8.363 ( -2.263 -3.920 1.340) 4.720 12.295 ( 13.313 23.059 -3.176) 26.815 12.295 ( 13.313 23.059 3.176) 26.815 13.279 ( 6.848 11.861 -4.345) 14.369 13.279 ( 6.848 11.861 4.345) 14.369 14.168 ( 1.617 2.801 -8.817) 9.392 14.168 ( 1.617 2.801 8.817) 9.392 14.215 ( 1.380 2.390 -8.894) 9.313 14.215 ( 1.380 2.390 8.894) 9.313 14.777 ( 0.358 0.620 -0.150) 0.731 14.777 ( 0.358 0.620 0.150) 0.732 16.617 ( -8.843 -15.316 -4.283) 18.197 16.617 ( -8.843 -15.316 4.283) 18.197 18.127 ( -0.053 -0.092 -1.919) 1.922 18.127 ( -0.053 -0.092 1.920) 1.922 19.412 ( -1.774 -3.073 -5.928) 6.908 19.412 ( -1.774 -3.073 5.928) 6.908 ======================= Grid point 1102 (132/132) ======================= q-point: ( 0.35 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.466 ( -5.333 9.237 -0.772) 10.693 3.466 ( -5.333 9.237 0.772) 10.693 3.644 ( 1.468 -2.543 -0.743) 3.029 3.644 ( 1.468 -2.543 0.743) 3.029 3.793 ( 2.890 -5.005 -0.397) 5.793 3.793 ( 2.890 -5.005 0.397) 5.793 8.323 ( 0.972 -1.684 -1.798) 2.648 8.323 ( 0.972 -1.684 1.798) 2.648 12.519 ( -5.326 9.224 -2.822) 11.019 12.519 ( -5.326 9.224 2.822) 11.019 13.449 ( -10.827 18.753 -2.977) 21.858 13.449 ( -10.827 18.753 2.977) 21.858 14.082 ( -8.117 14.058 -9.307) 18.712 14.082 ( -8.117 14.058 9.307) 18.712 14.329 ( 1.877 -3.252 -6.981) 7.927 14.329 ( 1.877 -3.252 6.981) 7.927 14.777 ( 14.602 -25.292 -1.621) 29.249 14.777 ( 14.602 -25.292 1.621) 29.249 16.449 ( 1.041 -1.803 -5.531) 5.909 16.449 ( 1.041 -1.803 5.531) 5.909 18.127 ( 0.036 -0.063 -0.717) 0.721 18.127 ( 0.036 -0.063 0.717) 0.721 19.383 ( 0.626 -1.084 -2.745) 3.017 19.383 ( 0.626 -1.084 2.745) 3.017 =================== 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 3/38400 10.0 9732.469 9732.469 7621.071 0.000 0.000 -0.000 3/38400 20.0 1710.547 1710.547 1476.147 0.000 0.000 -0.000 3/38400 30.0 863.555 863.555 736.129 -0.000 0.000 -0.000 3/38400 40.0 674.928 674.928 577.083 -0.000 0.000 -0.000 3/38400 50.0 575.526 575.526 491.652 -0.000 0.000 -0.000 3/38400 60.0 494.467 494.467 421.085 -0.000 0.000 -0.000 3/38400 70.0 420.383 420.383 358.124 -0.000 0.000 -0.000 3/38400 80.0 353.703 353.703 302.354 -0.000 0.000 -0.000 3/38400 90.0 296.573 296.573 254.175 -0.000 0.000 -0.000 3/38400 100.0 249.669 249.669 213.627 -0.000 0.000 -0.000 3/38400 110.0 212.115 212.115 180.199 -0.000 0.000 -0.000 3/38400 120.0 182.331 182.331 153.008 -0.000 0.000 -0.000 3/38400 130.0 158.685 158.685 131.035 -0.000 0.000 -0.000 3/38400 140.0 139.777 139.777 113.295 -0.000 0.000 -0.000 3/38400 150.0 124.502 124.502 98.927 -0.000 0.000 -0.000 3/38400 160.0 112.019 112.019 87.224 -0.000 0.000 -0.000 3/38400 170.0 101.695 101.695 77.618 -0.000 0.000 -0.000 3/38400 180.0 93.058 93.058 69.667 -0.000 0.000 -0.000 3/38400 190.0 85.751 85.751 63.028 -0.000 0.000 -0.000 3/38400 200.0 79.505 79.505 57.436 -0.000 0.000 -0.000 3/38400 210.0 74.116 74.116 52.683 -0.000 0.000 -0.000 3/38400 220.0 69.423 69.423 48.611 -0.000 0.000 -0.000 3/38400 230.0 65.305 65.305 45.095 -0.000 0.000 -0.000 3/38400 240.0 61.664 61.664 42.035 -0.000 0.000 -0.000 3/38400 250.0 58.422 58.422 39.353 -0.000 0.000 -0.000 3/38400 260.0 55.518 55.518 36.988 -0.000 0.000 -0.000 3/38400 270.0 52.901 52.901 34.890 -0.000 0.000 -0.000 3/38400 280.0 50.532 50.532 33.017 -0.000 0.000 -0.000 3/38400 290.0 48.376 48.376 31.336 -0.000 0.000 -0.000 3/38400 300.0 46.406 46.406 29.820 -0.000 0.000 -0.000 3/38400 310.0 44.597 44.597 28.448 -0.000 0.000 -0.000 3/38400 320.0 42.932 42.932 27.199 -0.000 0.000 -0.000 3/38400 330.0 41.392 41.392 26.058 -0.000 0.000 -0.000 3/38400 340.0 39.965 39.965 25.011 -0.000 0.000 -0.000 3/38400 350.0 38.638 38.638 24.049 -0.000 0.000 -0.000 3/38400 360.0 37.400 37.400 23.161 -0.000 0.000 -0.000 3/38400 370.0 36.243 36.243 22.338 -0.000 0.000 -0.000 3/38400 380.0 35.158 35.158 21.574 -0.000 0.000 -0.000 3/38400 390.0 34.140 34.140 20.863 -0.000 0.000 -0.000 3/38400 400.0 33.181 33.181 20.200 -0.000 0.000 -0.000 3/38400 410.0 32.277 32.277 19.579 -0.000 0.000 -0.000 3/38400 420.0 31.423 31.423 18.997 -0.000 0.000 -0.000 3/38400 430.0 30.615 30.615 18.450 -0.000 0.000 -0.000 3/38400 440.0 29.849 29.849 17.935 -0.000 0.000 -0.000 3/38400 450.0 29.122 29.122 17.449 -0.000 0.000 -0.000 3/38400 460.0 28.431 28.431 16.991 -0.000 0.000 -0.000 3/38400 470.0 27.773 27.773 16.557 -0.000 0.000 -0.000 3/38400 480.0 27.146 27.146 16.145 -0.000 0.000 -0.000 3/38400 490.0 26.547 26.547 15.754 -0.000 0.000 -0.000 3/38400 500.0 25.975 25.975 15.383 -0.000 0.000 -0.000 3/38400 510.0 25.429 25.429 15.030 -0.000 0.000 -0.000 3/38400 520.0 24.905 24.905 14.693 -0.000 0.000 -0.000 3/38400 530.0 24.403 24.403 14.371 -0.000 0.000 -0.000 3/38400 540.0 23.922 23.922 14.064 -0.000 0.000 -0.000 3/38400 550.0 23.459 23.459 13.771 -0.000 0.000 -0.000 3/38400 560.0 23.015 23.015 13.490 -0.000 0.000 -0.000 3/38400 570.0 22.588 22.588 13.220 -0.000 0.000 -0.000 3/38400 580.0 22.176 22.176 12.962 -0.000 0.000 -0.000 3/38400 590.0 21.780 21.780 12.714 -0.000 0.000 -0.000 3/38400 600.0 21.398 21.398 12.476 -0.000 0.000 -0.000 3/38400 610.0 21.030 21.030 12.246 -0.000 0.000 -0.000 3/38400 620.0 20.674 20.674 12.026 -0.000 0.000 -0.000 3/38400 630.0 20.330 20.330 11.813 -0.000 0.000 -0.000 3/38400 640.0 19.998 19.998 11.608 -0.000 0.000 -0.000 3/38400 650.0 19.677 19.677 11.411 -0.000 0.000 -0.000 3/38400 660.0 19.366 19.366 11.220 -0.000 0.000 -0.000 3/38400 670.0 19.065 19.065 11.035 -0.000 0.000 -0.000 3/38400 680.0 18.773 18.773 10.857 -0.000 0.000 -0.000 3/38400 690.0 18.490 18.490 10.685 -0.000 0.000 -0.000 3/38400 700.0 18.216 18.216 10.518 -0.000 0.000 -0.000 3/38400 710.0 17.950 17.950 10.357 -0.000 0.000 -0.000 3/38400 720.0 17.692 17.692 10.201 -0.000 0.000 -0.000 3/38400 730.0 17.441 17.441 10.049 -0.000 0.000 -0.000 3/38400 740.0 17.198 17.198 9.902 -0.000 0.000 -0.000 3/38400 750.0 16.961 16.961 9.759 -0.000 0.000 -0.000 3/38400 760.0 16.731 16.731 9.621 -0.000 0.000 -0.000 3/38400 770.0 16.507 16.507 9.486 -0.000 0.000 -0.000 3/38400 780.0 16.289 16.289 9.356 -0.000 0.000 -0.000 3/38400 790.0 16.076 16.076 9.229 -0.000 0.000 -0.000 3/38400 800.0 15.870 15.870 9.105 -0.000 0.000 -0.000 3/38400 810.0 15.668 15.668 8.985 -0.000 0.000 -0.000 3/38400 820.0 15.472 15.472 8.868 -0.000 0.000 -0.000 3/38400 830.0 15.281 15.281 8.754 -0.000 0.000 -0.000 3/38400 840.0 15.094 15.094 8.643 -0.000 0.000 -0.000 3/38400 850.0 14.912 14.912 8.535 -0.000 0.000 -0.000 3/38400 860.0 14.734 14.734 8.430 -0.000 0.000 -0.000 3/38400 870.0 14.561 14.561 8.327 -0.000 0.000 -0.000 3/38400 880.0 14.392 14.392 8.227 -0.000 0.000 -0.000 3/38400 890.0 14.226 14.226 8.130 -0.000 0.000 -0.000 3/38400 900.0 14.065 14.065 8.034 -0.000 0.000 -0.000 3/38400 910.0 13.907 13.907 7.941 -0.000 0.000 -0.000 3/38400 920.0 13.752 13.752 7.850 -0.000 0.000 -0.000 3/38400 930.0 13.601 13.601 7.761 -0.000 0.000 -0.000 3/38400 940.0 13.454 13.454 7.675 -0.000 0.000 -0.000 3/38400 950.0 13.309 13.309 7.590 -0.000 0.000 -0.000 3/38400 960.0 13.168 13.168 7.507 -0.000 0.000 -0.000 3/38400 970.0 13.030 13.030 7.426 -0.000 0.000 -0.000 3/38400 980.0 12.894 12.894 7.346 -0.000 0.000 -0.000 3/38400 990.0 12.762 12.762 7.269 -0.000 0.000 -0.000 3/38400 1000.0 12.632 12.632 7.193 -0.000 0.000 -0.000 3/38400 Thermal conductivity related properties were written into "kappa-m20204.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:18:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|