----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:20:19]------------------------- 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: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.952211160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.952211160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.710759210000000 Atomic positions (fractional): *1 F 0.78650971304027 0.78650971304027 0.00000000000000 18.998 2 F 0.21349028695973 0.78650971304027 0.00000000000000 18.998 3 F 0.78650971304027 0.21349028695973 0.00000000000000 18.998 *4 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 5 F 0.21349028695973 0.21349028695973 0.00000000000000 18.998 *6 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 *7 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 8 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.952211160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.952211160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.710759210000000 Atomic positions (fractional): *1 F 0.78650971304027 0.78650971304027 0.00000000000000 18.998 > 1 2 F 0.21349028695973 0.78650971304027 0.00000000000000 18.998 > 2 3 F 0.78650971304027 0.21349028695973 0.00000000000000 18.998 > 3 *4 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 4 5 F 0.21349028695973 0.21349028695973 0.00000000000000 18.998 > 5 *6 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 6 *7 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 7 8 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.904422320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904422320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.843036840000000 Atomic positions (fractional): *1 F 0.39325485652013 0.39325485652013 0.00000000000000 18.998 > 1 2 F 0.89325485652013 0.39325485652013 0.00000000000000 18.998 > 1 3 F 0.39325485652013 0.89325485652013 0.00000000000000 18.998 > 1 4 F 0.89325485652013 0.89325485652013 0.00000000000000 18.998 > 1 5 F 0.39325485652013 0.39325485652013 0.25000000000000 18.998 > 1 6 F 0.89325485652013 0.39325485652013 0.25000000000000 18.998 > 1 7 F 0.39325485652013 0.89325485652013 0.25000000000000 18.998 > 1 8 F 0.89325485652013 0.89325485652013 0.25000000000000 18.998 > 1 9 F 0.39325485652013 0.39325485652013 0.50000000000000 18.998 > 1 10 F 0.89325485652013 0.39325485652013 0.50000000000000 18.998 > 1 11 F 0.39325485652013 0.89325485652013 0.50000000000000 18.998 > 1 12 F 0.89325485652013 0.89325485652013 0.50000000000000 18.998 > 1 13 F 0.39325485652013 0.39325485652013 0.75000000000000 18.998 > 1 14 F 0.89325485652013 0.39325485652013 0.75000000000000 18.998 > 1 15 F 0.39325485652013 0.89325485652013 0.75000000000000 18.998 > 1 16 F 0.89325485652013 0.89325485652013 0.75000000000000 18.998 > 1 17 F 0.10674514347987 0.39325485652013 0.00000000000000 18.998 > 2 18 F 0.60674514347987 0.39325485652013 0.00000000000000 18.998 > 2 19 F 0.10674514347987 0.89325485652013 0.00000000000000 18.998 > 2 20 F 0.60674514347987 0.89325485652013 0.00000000000000 18.998 > 2 21 F 0.10674514347987 0.39325485652013 0.25000000000000 18.998 > 2 22 F 0.60674514347987 0.39325485652013 0.25000000000000 18.998 > 2 23 F 0.10674514347987 0.89325485652013 0.25000000000000 18.998 > 2 24 F 0.60674514347987 0.89325485652013 0.25000000000000 18.998 > 2 25 F 0.10674514347987 0.39325485652013 0.50000000000000 18.998 > 2 26 F 0.60674514347987 0.39325485652013 0.50000000000000 18.998 > 2 27 F 0.10674514347987 0.89325485652013 0.50000000000000 18.998 > 2 28 F 0.60674514347987 0.89325485652013 0.50000000000000 18.998 > 2 29 F 0.10674514347987 0.39325485652013 0.75000000000000 18.998 > 2 30 F 0.60674514347987 0.39325485652013 0.75000000000000 18.998 > 2 31 F 0.10674514347987 0.89325485652013 0.75000000000000 18.998 > 2 32 F 0.60674514347987 0.89325485652013 0.75000000000000 18.998 > 2 33 F 0.39325485652013 0.10674514347987 0.00000000000000 18.998 > 3 34 F 0.89325485652013 0.10674514347987 0.00000000000000 18.998 > 3 35 F 0.39325485652013 0.60674514347987 0.00000000000000 18.998 > 3 36 F 0.89325485652013 0.60674514347987 0.00000000000000 18.998 > 3 37 F 0.39325485652013 0.10674514347987 0.25000000000000 18.998 > 3 38 F 0.89325485652013 0.10674514347987 0.25000000000000 18.998 > 3 39 F 0.39325485652013 0.60674514347987 0.25000000000000 18.998 > 3 40 F 0.89325485652013 0.60674514347987 0.25000000000000 18.998 > 3 41 F 0.39325485652013 0.10674514347987 0.50000000000000 18.998 > 3 42 F 0.89325485652013 0.10674514347987 0.50000000000000 18.998 > 3 43 F 0.39325485652013 0.60674514347987 0.50000000000000 18.998 > 3 44 F 0.89325485652013 0.60674514347987 0.50000000000000 18.998 > 3 45 F 0.39325485652013 0.10674514347987 0.75000000000000 18.998 > 3 46 F 0.89325485652013 0.10674514347987 0.75000000000000 18.998 > 3 47 F 0.39325485652013 0.60674514347987 0.75000000000000 18.998 > 3 48 F 0.89325485652013 0.60674514347987 0.75000000000000 18.998 > 3 *49 F 0.00000000000000 0.00000000000000 0.12500000000000 18.998 > 4 50 F 0.50000000000000 0.00000000000000 0.12500000000000 18.998 > 4 51 F 0.00000000000000 0.50000000000000 0.12500000000000 18.998 > 4 52 F 0.50000000000000 0.50000000000000 0.12500000000000 18.998 > 4 53 F 0.00000000000000 0.00000000000000 0.37500000000000 18.998 > 4 54 F 0.50000000000000 0.00000000000000 0.37500000000000 18.998 > 4 55 F 0.00000000000000 0.50000000000000 0.37500000000000 18.998 > 4 56 F 0.50000000000000 0.50000000000000 0.37500000000000 18.998 > 4 57 F 0.00000000000000 0.00000000000000 0.62500000000000 18.998 > 4 58 F 0.50000000000000 0.00000000000000 0.62500000000000 18.998 > 4 59 F 0.00000000000000 0.50000000000000 0.62500000000000 18.998 > 4 60 F 0.50000000000000 0.50000000000000 0.62500000000000 18.998 > 4 61 F 0.00000000000000 0.00000000000000 0.87500000000000 18.998 > 4 62 F 0.50000000000000 0.00000000000000 0.87500000000000 18.998 > 4 63 F 0.00000000000000 0.50000000000000 0.87500000000000 18.998 > 4 64 F 0.50000000000000 0.50000000000000 0.87500000000000 18.998 > 4 65 F 0.10674514347987 0.10674514347987 0.00000000000000 18.998 > 5 66 F 0.60674514347987 0.10674514347987 0.00000000000000 18.998 > 5 67 F 0.10674514347987 0.60674514347987 0.00000000000000 18.998 > 5 68 F 0.60674514347987 0.60674514347987 0.00000000000000 18.998 > 5 69 F 0.10674514347987 0.10674514347987 0.25000000000000 18.998 > 5 70 F 0.60674514347987 0.10674514347987 0.25000000000000 18.998 > 5 71 F 0.10674514347987 0.60674514347987 0.25000000000000 18.998 > 5 72 F 0.60674514347987 0.60674514347987 0.25000000000000 18.998 > 5 73 F 0.10674514347987 0.10674514347987 0.50000000000000 18.998 > 5 74 F 0.60674514347987 0.10674514347987 0.50000000000000 18.998 > 5 75 F 0.10674514347987 0.60674514347987 0.50000000000000 18.998 > 5 76 F 0.60674514347987 0.60674514347987 0.50000000000000 18.998 > 5 77 F 0.10674514347987 0.10674514347987 0.75000000000000 18.998 > 5 78 F 0.60674514347987 0.10674514347987 0.75000000000000 18.998 > 5 79 F 0.10674514347987 0.60674514347987 0.75000000000000 18.998 > 5 80 F 0.60674514347987 0.60674514347987 0.75000000000000 18.998 > 5 *81 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 6 82 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 6 83 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 6 84 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 6 85 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 6 86 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 6 87 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 6 88 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 6 89 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 90 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 6 91 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 6 92 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 6 93 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 6 94 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 6 95 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 6 96 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 6 *97 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 7 98 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 7 99 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 7 100 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 7 101 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 7 102 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 7 103 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 7 104 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 7 105 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 7 106 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 7 107 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 7 108 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 7 109 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 7 110 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 7 111 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 7 112 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 7 113 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 8 114 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 8 115 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 8 116 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 8 117 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 8 118 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 8 119 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 8 120 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 8 121 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 8 122 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 8 123 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 8 124 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 8 125 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 8 126 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 8 127 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 8 128 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8360345 0.0000000 0.0000000 0.0000000 1.8360345 0.0000000 0.0000000 0.0000000 1.9069959 -------------------------- Born effective charges -------------------------- 1 F -1.0052687 -0.0590681 0.0000000 -0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 2 F -1.0052687 0.0590681 0.0000000 0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 3 F -1.0052687 0.0590681 0.0000000 0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 4 F -0.7266307 0.0000000 0.0000000 0.0000000 -0.7266307 0.0000000 0.0000000 0.0000000 -1.6629058 5 F -1.0052687 -0.0590681 0.0000000 -0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 6 Al 2.4745288 0.0000000 0.0000000 0.0000000 2.4745288 0.0000000 0.0000000 0.0000000 2.9382857 7 K 1.3560598 0.0000000 0.0000000 0.0000000 0.9171170 0.0000000 0.0000000 0.0000000 1.2186444 8 K 0.9171170 0.0000000 0.0000000 0.0000000 1.3560598 0.0000000 0.0000000 0.0000000 1.2186444 ---------------------------------------------------------------------------- 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: 423 Number of blocks in projector: 435 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (423, 413), data: False |-- (72, 71), data: True |-- (86, 86), data: True |-- (102, 98), data: True |-- (163, 158), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.032 Solver_block: 80 / 80 - Time: 0.303 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.378 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 423 Number of blocks in projector: 435 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (423, 413), data: False |-- (72, 71), data: True |-- (86, 86), data: True |-- (102, 98), data: True |-- (163, 158), 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 2026-01-07 23:20:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:25]------------------------- 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): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.952211160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.952211160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.710759210000000 Atomic positions (fractional): 1 F 0.78650971304027 0.78650971304027 0.00000000000000 18.998 2 F 0.21349028695973 0.78650971304027 0.00000000000000 18.998 3 F 0.78650971304027 0.21349028695973 0.00000000000000 18.998 4 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 5 F 0.21349028695973 0.21349028695973 0.00000000000000 18.998 6 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 7 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 8 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.904422320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904422320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.843036840000000 Atomic positions (fractional): 1 F 0.39325485652013 0.39325485652013 0.00000000000000 18.998 > 1 2 F 0.89325485652013 0.39325485652013 0.00000000000000 18.998 > 1 3 F 0.39325485652013 0.89325485652013 0.00000000000000 18.998 > 1 4 F 0.89325485652013 0.89325485652013 0.00000000000000 18.998 > 1 5 F 0.39325485652013 0.39325485652013 0.25000000000000 18.998 > 1 6 F 0.89325485652013 0.39325485652013 0.25000000000000 18.998 > 1 7 F 0.39325485652013 0.89325485652013 0.25000000000000 18.998 > 1 8 F 0.89325485652013 0.89325485652013 0.25000000000000 18.998 > 1 9 F 0.39325485652013 0.39325485652013 0.50000000000000 18.998 > 1 10 F 0.89325485652013 0.39325485652013 0.50000000000000 18.998 > 1 11 F 0.39325485652013 0.89325485652013 0.50000000000000 18.998 > 1 12 F 0.89325485652013 0.89325485652013 0.50000000000000 18.998 > 1 13 F 0.39325485652013 0.39325485652013 0.75000000000000 18.998 > 1 14 F 0.89325485652013 0.39325485652013 0.75000000000000 18.998 > 1 15 F 0.39325485652013 0.89325485652013 0.75000000000000 18.998 > 1 16 F 0.89325485652013 0.89325485652013 0.75000000000000 18.998 > 1 17 F 0.10674514347987 0.39325485652013 0.00000000000000 18.998 > 17 18 F 0.60674514347987 0.39325485652013 0.00000000000000 18.998 > 17 19 F 0.10674514347987 0.89325485652013 0.00000000000000 18.998 > 17 20 F 0.60674514347987 0.89325485652013 0.00000000000000 18.998 > 17 21 F 0.10674514347987 0.39325485652013 0.25000000000000 18.998 > 17 22 F 0.60674514347987 0.39325485652013 0.25000000000000 18.998 > 17 23 F 0.10674514347987 0.89325485652013 0.25000000000000 18.998 > 17 24 F 0.60674514347987 0.89325485652013 0.25000000000000 18.998 > 17 25 F 0.10674514347987 0.39325485652013 0.50000000000000 18.998 > 17 26 F 0.60674514347987 0.39325485652013 0.50000000000000 18.998 > 17 27 F 0.10674514347987 0.89325485652013 0.50000000000000 18.998 > 17 28 F 0.60674514347987 0.89325485652013 0.50000000000000 18.998 > 17 29 F 0.10674514347987 0.39325485652013 0.75000000000000 18.998 > 17 30 F 0.60674514347987 0.39325485652013 0.75000000000000 18.998 > 17 31 F 0.10674514347987 0.89325485652013 0.75000000000000 18.998 > 17 32 F 0.60674514347987 0.89325485652013 0.75000000000000 18.998 > 17 33 F 0.39325485652013 0.10674514347987 0.00000000000000 18.998 > 33 34 F 0.89325485652013 0.10674514347987 0.00000000000000 18.998 > 33 35 F 0.39325485652013 0.60674514347987 0.00000000000000 18.998 > 33 36 F 0.89325485652013 0.60674514347987 0.00000000000000 18.998 > 33 37 F 0.39325485652013 0.10674514347987 0.25000000000000 18.998 > 33 38 F 0.89325485652013 0.10674514347987 0.25000000000000 18.998 > 33 39 F 0.39325485652013 0.60674514347987 0.25000000000000 18.998 > 33 40 F 0.89325485652013 0.60674514347987 0.25000000000000 18.998 > 33 41 F 0.39325485652013 0.10674514347987 0.50000000000000 18.998 > 33 42 F 0.89325485652013 0.10674514347987 0.50000000000000 18.998 > 33 43 F 0.39325485652013 0.60674514347987 0.50000000000000 18.998 > 33 44 F 0.89325485652013 0.60674514347987 0.50000000000000 18.998 > 33 45 F 0.39325485652013 0.10674514347987 0.75000000000000 18.998 > 33 46 F 0.89325485652013 0.10674514347987 0.75000000000000 18.998 > 33 47 F 0.39325485652013 0.60674514347987 0.75000000000000 18.998 > 33 48 F 0.89325485652013 0.60674514347987 0.75000000000000 18.998 > 33 49 F 0.00000000000000 0.00000000000000 0.12500000000000 18.998 > 49 50 F 0.50000000000000 0.00000000000000 0.12500000000000 18.998 > 49 51 F 0.00000000000000 0.50000000000000 0.12500000000000 18.998 > 49 52 F 0.50000000000000 0.50000000000000 0.12500000000000 18.998 > 49 53 F 0.00000000000000 0.00000000000000 0.37500000000000 18.998 > 49 54 F 0.50000000000000 0.00000000000000 0.37500000000000 18.998 > 49 55 F 0.00000000000000 0.50000000000000 0.37500000000000 18.998 > 49 56 F 0.50000000000000 0.50000000000000 0.37500000000000 18.998 > 49 57 F 0.00000000000000 0.00000000000000 0.62500000000000 18.998 > 49 58 F 0.50000000000000 0.00000000000000 0.62500000000000 18.998 > 49 59 F 0.00000000000000 0.50000000000000 0.62500000000000 18.998 > 49 60 F 0.50000000000000 0.50000000000000 0.62500000000000 18.998 > 49 61 F 0.00000000000000 0.00000000000000 0.87500000000000 18.998 > 49 62 F 0.50000000000000 0.00000000000000 0.87500000000000 18.998 > 49 63 F 0.00000000000000 0.50000000000000 0.87500000000000 18.998 > 49 64 F 0.50000000000000 0.50000000000000 0.87500000000000 18.998 > 49 65 F 0.10674514347987 0.10674514347987 0.00000000000000 18.998 > 65 66 F 0.60674514347987 0.10674514347987 0.00000000000000 18.998 > 65 67 F 0.10674514347987 0.60674514347987 0.00000000000000 18.998 > 65 68 F 0.60674514347987 0.60674514347987 0.00000000000000 18.998 > 65 69 F 0.10674514347987 0.10674514347987 0.25000000000000 18.998 > 65 70 F 0.60674514347987 0.10674514347987 0.25000000000000 18.998 > 65 71 F 0.10674514347987 0.60674514347987 0.25000000000000 18.998 > 65 72 F 0.60674514347987 0.60674514347987 0.25000000000000 18.998 > 65 73 F 0.10674514347987 0.10674514347987 0.50000000000000 18.998 > 65 74 F 0.60674514347987 0.10674514347987 0.50000000000000 18.998 > 65 75 F 0.10674514347987 0.60674514347987 0.50000000000000 18.998 > 65 76 F 0.60674514347987 0.60674514347987 0.50000000000000 18.998 > 65 77 F 0.10674514347987 0.10674514347987 0.75000000000000 18.998 > 65 78 F 0.60674514347987 0.10674514347987 0.75000000000000 18.998 > 65 79 F 0.10674514347987 0.60674514347987 0.75000000000000 18.998 > 65 80 F 0.60674514347987 0.60674514347987 0.75000000000000 18.998 > 65 81 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 81 82 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 81 83 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 81 84 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 81 85 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 81 86 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 81 87 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 81 88 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 81 89 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 90 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 91 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 81 94 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 81 95 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 81 96 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 81 97 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 97 98 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 97 99 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 97 100 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 97 101 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 97 102 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 97 103 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 97 104 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 97 105 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 97 106 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 97 107 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 97 108 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 97 109 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 97 110 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 97 111 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 97 112 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 97 113 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 113 114 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 113 115 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 113 116 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 113 117 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 113 118 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 113 119 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 113 120 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 113 121 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 113 122 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 113 123 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 113 124 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 113 125 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 113 126 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 113 127 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 113 128 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8360345 0.0000000 0.0000000 0.0000000 1.8360345 0.0000000 0.0000000 0.0000000 1.9069959 -------------------------- Born effective charges -------------------------- 1 F -1.0052687 -0.0590681 0.0000000 -0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 2 F -1.0052687 0.0590681 0.0000000 0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 3 F -1.0052687 0.0590681 0.0000000 0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 4 F -0.7266307 0.0000000 0.0000000 0.0000000 -0.7266307 0.0000000 0.0000000 0.0000000 -1.6629058 5 F -1.0052687 -0.0590681 0.0000000 -0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 6 Al 2.4745288 0.0000000 0.0000000 0.0000000 2.4745288 0.0000000 0.0000000 0.0000000 2.9382857 7 K 1.3560598 0.0000000 0.0000000 0.0000000 0.9171170 0.0000000 0.0000000 0.0000000 1.2186444 8 K 0.9171170 0.0000000 0.0000000 0.0000000 1.3560598 0.0000000 0.0000000 0.0000000 1.2186444 ---------------------------------------------------------------------------- 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[ 49, 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[ 81, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (xzz) 0.00000006 (xzz) 0.00000006 (xzz) 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 2026-01-07 23:20:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.952211160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.952211160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.710759210000000 Atomic positions (fractional): 1 F 0.78650971304027 0.78650971304027 0.00000000000000 18.998 2 F 0.21349028695973 0.78650971304027 0.00000000000000 18.998 3 F 0.78650971304027 0.21349028695973 0.00000000000000 18.998 4 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 5 F 0.21349028695973 0.21349028695973 0.00000000000000 18.998 6 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 7 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 8 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.904422320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904422320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.843036840000000 Atomic positions (fractional): 1 F 0.39325485652013 0.39325485652013 0.00000000000000 18.998 > 1 2 F 0.89325485652013 0.39325485652013 0.00000000000000 18.998 > 1 3 F 0.39325485652013 0.89325485652013 0.00000000000000 18.998 > 1 4 F 0.89325485652013 0.89325485652013 0.00000000000000 18.998 > 1 5 F 0.39325485652013 0.39325485652013 0.25000000000000 18.998 > 1 6 F 0.89325485652013 0.39325485652013 0.25000000000000 18.998 > 1 7 F 0.39325485652013 0.89325485652013 0.25000000000000 18.998 > 1 8 F 0.89325485652013 0.89325485652013 0.25000000000000 18.998 > 1 9 F 0.39325485652013 0.39325485652013 0.50000000000000 18.998 > 1 10 F 0.89325485652013 0.39325485652013 0.50000000000000 18.998 > 1 11 F 0.39325485652013 0.89325485652013 0.50000000000000 18.998 > 1 12 F 0.89325485652013 0.89325485652013 0.50000000000000 18.998 > 1 13 F 0.39325485652013 0.39325485652013 0.75000000000000 18.998 > 1 14 F 0.89325485652013 0.39325485652013 0.75000000000000 18.998 > 1 15 F 0.39325485652013 0.89325485652013 0.75000000000000 18.998 > 1 16 F 0.89325485652013 0.89325485652013 0.75000000000000 18.998 > 1 17 F 0.10674514347987 0.39325485652013 0.00000000000000 18.998 > 17 18 F 0.60674514347987 0.39325485652013 0.00000000000000 18.998 > 17 19 F 0.10674514347987 0.89325485652013 0.00000000000000 18.998 > 17 20 F 0.60674514347987 0.89325485652013 0.00000000000000 18.998 > 17 21 F 0.10674514347987 0.39325485652013 0.25000000000000 18.998 > 17 22 F 0.60674514347987 0.39325485652013 0.25000000000000 18.998 > 17 23 F 0.10674514347987 0.89325485652013 0.25000000000000 18.998 > 17 24 F 0.60674514347987 0.89325485652013 0.25000000000000 18.998 > 17 25 F 0.10674514347987 0.39325485652013 0.50000000000000 18.998 > 17 26 F 0.60674514347987 0.39325485652013 0.50000000000000 18.998 > 17 27 F 0.10674514347987 0.89325485652013 0.50000000000000 18.998 > 17 28 F 0.60674514347987 0.89325485652013 0.50000000000000 18.998 > 17 29 F 0.10674514347987 0.39325485652013 0.75000000000000 18.998 > 17 30 F 0.60674514347987 0.39325485652013 0.75000000000000 18.998 > 17 31 F 0.10674514347987 0.89325485652013 0.75000000000000 18.998 > 17 32 F 0.60674514347987 0.89325485652013 0.75000000000000 18.998 > 17 33 F 0.39325485652013 0.10674514347987 0.00000000000000 18.998 > 33 34 F 0.89325485652013 0.10674514347987 0.00000000000000 18.998 > 33 35 F 0.39325485652013 0.60674514347987 0.00000000000000 18.998 > 33 36 F 0.89325485652013 0.60674514347987 0.00000000000000 18.998 > 33 37 F 0.39325485652013 0.10674514347987 0.25000000000000 18.998 > 33 38 F 0.89325485652013 0.10674514347987 0.25000000000000 18.998 > 33 39 F 0.39325485652013 0.60674514347987 0.25000000000000 18.998 > 33 40 F 0.89325485652013 0.60674514347987 0.25000000000000 18.998 > 33 41 F 0.39325485652013 0.10674514347987 0.50000000000000 18.998 > 33 42 F 0.89325485652013 0.10674514347987 0.50000000000000 18.998 > 33 43 F 0.39325485652013 0.60674514347987 0.50000000000000 18.998 > 33 44 F 0.89325485652013 0.60674514347987 0.50000000000000 18.998 > 33 45 F 0.39325485652013 0.10674514347987 0.75000000000000 18.998 > 33 46 F 0.89325485652013 0.10674514347987 0.75000000000000 18.998 > 33 47 F 0.39325485652013 0.60674514347987 0.75000000000000 18.998 > 33 48 F 0.89325485652013 0.60674514347987 0.75000000000000 18.998 > 33 49 F 0.00000000000000 0.00000000000000 0.12500000000000 18.998 > 49 50 F 0.50000000000000 0.00000000000000 0.12500000000000 18.998 > 49 51 F 0.00000000000000 0.50000000000000 0.12500000000000 18.998 > 49 52 F 0.50000000000000 0.50000000000000 0.12500000000000 18.998 > 49 53 F 0.00000000000000 0.00000000000000 0.37500000000000 18.998 > 49 54 F 0.50000000000000 0.00000000000000 0.37500000000000 18.998 > 49 55 F 0.00000000000000 0.50000000000000 0.37500000000000 18.998 > 49 56 F 0.50000000000000 0.50000000000000 0.37500000000000 18.998 > 49 57 F 0.00000000000000 0.00000000000000 0.62500000000000 18.998 > 49 58 F 0.50000000000000 0.00000000000000 0.62500000000000 18.998 > 49 59 F 0.00000000000000 0.50000000000000 0.62500000000000 18.998 > 49 60 F 0.50000000000000 0.50000000000000 0.62500000000000 18.998 > 49 61 F 0.00000000000000 0.00000000000000 0.87500000000000 18.998 > 49 62 F 0.50000000000000 0.00000000000000 0.87500000000000 18.998 > 49 63 F 0.00000000000000 0.50000000000000 0.87500000000000 18.998 > 49 64 F 0.50000000000000 0.50000000000000 0.87500000000000 18.998 > 49 65 F 0.10674514347987 0.10674514347987 0.00000000000000 18.998 > 65 66 F 0.60674514347987 0.10674514347987 0.00000000000000 18.998 > 65 67 F 0.10674514347987 0.60674514347987 0.00000000000000 18.998 > 65 68 F 0.60674514347987 0.60674514347987 0.00000000000000 18.998 > 65 69 F 0.10674514347987 0.10674514347987 0.25000000000000 18.998 > 65 70 F 0.60674514347987 0.10674514347987 0.25000000000000 18.998 > 65 71 F 0.10674514347987 0.60674514347987 0.25000000000000 18.998 > 65 72 F 0.60674514347987 0.60674514347987 0.25000000000000 18.998 > 65 73 F 0.10674514347987 0.10674514347987 0.50000000000000 18.998 > 65 74 F 0.60674514347987 0.10674514347987 0.50000000000000 18.998 > 65 75 F 0.10674514347987 0.60674514347987 0.50000000000000 18.998 > 65 76 F 0.60674514347987 0.60674514347987 0.50000000000000 18.998 > 65 77 F 0.10674514347987 0.10674514347987 0.75000000000000 18.998 > 65 78 F 0.60674514347987 0.10674514347987 0.75000000000000 18.998 > 65 79 F 0.10674514347987 0.60674514347987 0.75000000000000 18.998 > 65 80 F 0.60674514347987 0.60674514347987 0.75000000000000 18.998 > 65 81 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 81 82 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 81 83 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 81 84 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 81 85 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 81 86 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 81 87 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 81 88 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 81 89 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 90 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 91 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 81 94 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 81 95 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 81 96 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 81 97 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 97 98 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 97 99 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 97 100 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 97 101 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 97 102 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 97 103 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 97 104 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 97 105 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 97 106 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 97 107 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 97 108 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 97 109 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 97 110 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 97 111 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 97 112 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 97 113 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 113 114 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 113 115 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 113 116 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 113 117 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 113 118 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 113 119 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 113 120 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 113 121 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 113 122 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 113 123 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 113 124 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 113 125 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 113 126 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 113 127 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 113 128 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8360345 0.0000000 0.0000000 0.0000000 1.8360345 0.0000000 0.0000000 0.0000000 1.9069959 -------------------------- Born effective charges -------------------------- 1 F -1.0052687 -0.0590681 0.0000000 -0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 2 F -1.0052687 0.0590681 0.0000000 0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 3 F -1.0052687 0.0590681 0.0000000 0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 4 F -0.7266307 0.0000000 0.0000000 0.0000000 -0.7266307 0.0000000 0.0000000 0.0000000 -1.6629058 5 F -1.0052687 -0.0590681 0.0000000 -0.0590681 -1.0052687 0.0000000 0.0000000 0.0000000 -0.9281672 6 Al 2.4745288 0.0000000 0.0000000 0.0000000 2.4745288 0.0000000 0.0000000 0.0000000 2.9382857 7 K 1.3560598 0.0000000 0.0000000 0.0000000 0.9171170 0.0000000 0.0000000 0.0000000 1.2186444 8 K 0.9171170 0.0000000 0.0000000 0.0000000 1.3560598 0.0000000 0.0000000 0.0000000 1.2186444 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (xzz) 0.00000006 (xzz) 0.00000006 (xzz) 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 ... [ 8 8 13 ] 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: 0.82, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 6.424 ( 0.000 0.000 0.000) 0.000 6.424 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 9.859 ( 0.000 0.000 0.000) 0.000 10.381 ( 0.000 0.000 0.000) 0.000 11.169 ( 0.000 0.000 0.000) 0.000 11.169 ( 0.000 0.000 0.000) 0.000 11.810 ( 0.000 0.000 0.000) 0.000 15.384 ( 0.000 0.000 0.000) 0.000 16.893 ( 0.000 0.000 0.000) 0.000 18.806 ( 0.000 0.000 0.000) 0.000 18.806 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 17.197 0.000 0.000) 17.197 0.481 ( 22.151 0.000 0.000) 22.151 0.925 ( 41.723 0.000 0.000) 41.723 2.700 ( -8.263 0.000 0.000) 8.263 2.888 ( -0.239 0.000 0.000) 0.239 3.042 ( 8.719 0.000 0.000) 8.719 3.138 ( 6.781 0.000 0.000) 6.781 3.784 ( -3.554 0.000 0.000) 3.554 4.581 ( -0.137 0.000 0.000) 0.137 5.481 ( 0.825 0.000 0.000) 0.825 5.833 ( -5.494 0.000 0.000) 5.494 6.416 ( -0.664 0.000 0.000) 0.664 6.428 ( 0.378 0.000 0.000) 0.378 6.738 ( -0.734 0.000 0.000) 0.734 7.082 ( -3.215 0.000 0.000) 3.215 9.860 ( 0.087 0.000 0.000) 0.087 10.368 ( -1.081 0.000 0.000) 1.081 11.163 ( -0.520 0.000 0.000) 0.520 11.574 ( 1.882 0.000 0.000) 1.882 11.858 ( 4.320 0.000 0.000) 4.320 15.378 ( -0.611 0.000 0.000) 0.611 16.893 ( -0.000 0.000 0.000) 0.000 18.769 ( -3.366 0.000 0.000) 3.366 20.573 ( 0.171 0.000 0.000) 0.171 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 16.224 0.000 0.000) 16.224 0.913 ( 18.471 0.000 0.000) 18.471 1.695 ( 30.176 0.000 0.000) 30.176 2.514 ( -9.398 0.000 0.000) 9.398 2.881 ( -0.473 0.000 0.000) 0.473 3.226 ( 8.334 0.000 0.000) 8.334 3.368 ( 15.421 0.000 0.000) 15.421 3.685 ( -5.517 0.000 0.000) 5.517 4.578 ( -0.190 0.000 0.000) 0.190 5.504 ( 1.212 0.000 0.000) 1.212 5.649 ( -12.167 0.000 0.000) 12.167 6.398 ( -0.986 0.000 0.000) 0.986 6.438 ( 0.520 0.000 0.000) 0.520 6.719 ( -1.032 0.000 0.000) 1.032 7.002 ( -3.877 0.000 0.000) 3.877 9.862 ( 0.123 0.000 0.000) 0.123 10.341 ( -1.382 0.000 0.000) 1.382 11.149 ( -0.686 0.000 0.000) 0.686 11.623 ( 2.521 0.000 0.000) 2.521 11.973 ( 6.131 0.000 0.000) 6.131 15.361 ( -0.874 0.000 0.000) 0.874 16.893 ( -0.001 0.000 0.000) 0.001 18.678 ( -4.872 0.000 0.000) 4.872 20.578 ( 0.240 0.000 0.000) 0.240 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 11.688 0.000 0.000) 11.688 1.231 ( 11.160 0.000 0.000) 11.160 2.155 ( 13.608 0.000 0.000) 13.608 2.322 ( -8.055 0.000 0.000) 8.055 2.870 ( -0.524 0.000 0.000) 0.524 3.372 ( 5.165 0.000 0.000) 5.165 3.575 ( -4.361 0.000 0.000) 4.361 3.766 ( 20.395 0.000 0.000) 20.395 4.574 ( -0.134 0.000 0.000) 0.134 5.339 ( -16.045 0.000 0.000) 16.045 5.527 ( 0.895 0.000 0.000) 0.895 6.379 ( -0.735 0.000 0.000) 0.735 6.447 ( 0.357 0.000 0.000) 0.357 6.699 ( -0.728 0.000 0.000) 0.728 6.935 ( -2.209 0.000 0.000) 2.209 9.865 ( 0.087 0.000 0.000) 0.087 10.316 ( -0.891 0.000 0.000) 0.891 11.137 ( -0.465 0.000 0.000) 0.465 11.669 ( 1.700 0.000 0.000) 1.700 12.090 ( 4.374 0.000 0.000) 4.374 15.345 ( -0.624 0.000 0.000) 0.624 16.893 ( -0.000 0.000 0.000) 0.000 18.584 ( -3.532 0.000 0.000) 3.532 20.583 ( 0.169 0.000 0.000) 0.169 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.451 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 10.306 ( 0.000 0.000 0.000) 0.000 11.131 ( 0.000 0.000 0.000) 0.000 11.688 ( 0.000 0.000 0.000) 0.000 12.138 ( 0.000 0.000 0.000) 0.000 15.338 ( 0.000 0.000 0.000) 0.000 16.893 ( 0.000 0.000 0.000) 0.000 18.545 ( 0.000 0.000 0.000) 0.000 20.584 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 16.264 16.264 0.000) 23.001 0.814 ( 18.034 18.034 0.000) 25.504 1.144 ( 26.193 26.193 0.000) 37.043 2.632 ( -5.364 -5.364 0.000) 7.586 2.886 ( -0.216 -0.216 0.000) 0.305 3.112 ( 6.118 6.118 0.000) 8.652 3.214 ( 6.354 6.354 0.000) 8.986 3.744 ( -3.747 -3.747 0.000) 5.299 4.522 ( -2.824 -2.824 0.000) 3.993 5.490 ( 0.831 0.831 0.000) 1.176 5.823 ( -3.023 -3.023 0.000) 4.276 6.419 ( -0.188 -0.188 0.000) 0.266 6.421 ( -0.107 -0.107 0.000) 0.152 6.764 ( 0.801 0.801 0.000) 1.132 7.071 ( -2.025 -2.025 0.000) 2.864 9.861 ( 0.089 0.089 0.000) 0.126 10.235 ( -6.072 -6.072 0.000) 8.587 11.250 ( 3.354 3.354 0.000) 4.744 11.566 ( 0.889 0.889 0.000) 1.258 11.957 ( 6.374 6.374 0.000) 9.014 15.371 ( -0.602 -0.602 0.000) 0.851 16.893 ( -0.003 -0.003 0.000) 0.004 18.887 ( 3.801 3.801 0.000) 5.375 20.416 ( -6.999 -6.999 0.000) 9.898 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 16.990 12.167 0.000) 20.898 1.090 ( 12.534 22.945 0.000) 26.145 1.755 ( 23.346 9.235 0.000) 25.106 2.524 ( -3.149 0.353 0.000) 3.168 2.879 ( -0.436 -0.150 0.000) 0.461 3.264 ( 7.595 3.769 0.000) 8.479 3.410 ( 12.745 3.754 0.000) 13.286 3.638 ( -5.890 -4.331 0.000) 7.311 4.482 ( -1.421 -6.865 0.000) 7.011 5.513 ( 1.222 0.848 0.000) 1.488 5.688 ( -9.702 1.564 0.000) 9.827 6.402 ( -0.990 0.352 0.000) 1.050 6.430 ( 0.509 -0.672 0.000) 0.843 6.762 ( -0.715 2.985 0.000) 3.070 7.001 ( -3.910 -0.319 0.000) 3.923 9.863 ( 0.125 0.094 0.000) 0.157 10.156 ( -2.144 -12.324 0.000) 12.509 11.279 ( 0.129 8.237 0.000) 8.238 11.609 ( 2.576 -0.615 0.000) 2.648 12.093 ( 6.436 9.486 0.000) 11.463 15.355 ( -0.862 -0.577 0.000) 1.037 16.893 ( -0.004 -0.008 0.000) 0.008 18.859 ( -4.783 14.147 0.000) 14.934 20.363 ( 0.612 -17.014 0.000) 17.025 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 10.929 11.161 0.000) 15.620 1.366 ( 13.101 22.025 0.000) 25.627 1.946 ( -3.501 -5.212 0.000) 6.278 2.575 ( 6.282 13.659 0.000) 15.035 2.869 ( -0.508 -0.086 0.000) 0.516 3.402 ( 5.009 2.876 0.000) 5.776 3.519 ( -4.741 -5.167 0.000) 7.012 3.746 ( 17.744 -1.596 0.000) 17.815 4.450 ( -1.901 -9.382 0.000) 9.573 5.440 ( -12.511 6.732 0.000) 14.207 5.537 ( 0.903 0.867 0.000) 1.251 6.383 ( -0.739 0.345 0.000) 0.816 6.440 ( 0.351 -0.690 0.000) 0.774 6.744 ( -0.822 3.676 0.000) 3.767 6.932 ( -2.363 -0.360 0.000) 2.390 9.866 ( 0.089 0.098 0.000) 0.132 10.128 ( -0.708 -13.804 0.000) 13.823 11.275 ( -0.315 9.750 0.000) 9.755 11.656 ( 1.657 -0.981 0.000) 1.925 12.212 ( 4.445 10.561 0.000) 11.458 15.338 ( -0.619 -0.553 0.000) 0.830 16.892 ( -0.003 -0.012 0.000) 0.013 18.751 ( -4.450 14.488 0.000) 15.156 20.392 ( 1.481 -16.634 0.000) 16.700 ======================= Grid point 13 (9/105) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 11.145 0.000) 11.145 1.557 ( 0.000 32.402 0.000) 32.402 1.837 ( -0.000 -19.862 0.000) 19.862 2.654 ( 0.000 17.352 0.000) 17.352 2.862 ( 0.000 -0.077 0.000) 0.077 3.457 ( 0.000 2.709 0.000) 2.709 3.465 ( 0.000 -5.628 0.000) 5.628 3.991 ( -0.000 -4.490 0.000) 4.490 4.413 ( 0.000 -11.238 0.000) 11.238 5.275 ( 0.000 10.561 0.000) 10.561 5.547 ( 0.000 0.875 0.000) 0.875 6.374 ( 0.000 0.340 0.000) 0.340 6.444 ( 0.000 -0.696 0.000) 0.696 6.734 ( 0.000 3.726 0.000) 3.726 6.907 ( 0.000 -0.510 0.000) 0.510 9.867 ( 0.000 0.100 0.000) 0.100 10.122 ( 0.000 -13.912 0.000) 13.912 11.271 ( 0.000 10.095 0.000) 10.095 11.674 ( 0.000 -1.122 0.000) 1.122 12.261 ( 0.000 10.833 0.000) 10.833 15.332 ( 0.000 -0.544 0.000) 0.544 16.892 ( 0.000 -0.015 0.000) 0.015 18.701 ( 0.000 13.753 0.000) 13.753 20.409 ( 0.000 -15.551 0.000) 15.551 ======================= Grid point 20 (10/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 4.596 4.596 0.000) 6.499 1.359 ( 15.575 15.575 0.000) 22.026 2.159 ( 21.675 21.675 0.000) 30.653 2.537 ( 3.676 3.676 0.000) 5.199 2.874 ( -0.313 -0.313 0.000) 0.443 3.375 ( 6.119 6.119 0.000) 8.654 3.514 ( -7.100 -7.100 0.000) 10.042 3.522 ( 7.080 7.080 0.000) 10.013 4.351 ( -5.284 -5.284 0.000) 7.473 5.536 ( 1.248 1.248 0.000) 1.766 5.662 ( -4.106 -4.106 0.000) 5.807 6.409 ( -0.261 -0.261 0.000) 0.369 6.414 ( -0.256 -0.256 0.000) 0.362 6.807 ( 1.149 1.149 0.000) 1.625 6.975 ( -2.228 -2.228 0.000) 3.150 9.866 ( 0.132 0.132 0.000) 0.187 9.949 ( -6.769 -6.769 0.000) 9.573 11.410 ( 3.904 3.904 0.000) 5.521 11.612 ( 0.879 0.879 0.000) 1.244 12.304 ( 9.687 9.687 0.000) 13.700 15.339 ( -0.809 -0.809 0.000) 1.144 16.892 ( -0.011 -0.011 0.000) 0.015 19.108 ( 6.345 6.345 0.000) 8.973 20.043 ( -9.907 -9.907 0.000) 14.011 ======================= Grid point 21 (11/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 1.896 -10.428 0.000) 10.599 1.654 ( 11.268 16.052 0.000) 19.612 2.324 ( -0.875 31.730 0.000) 31.742 2.813 ( 15.202 8.596 0.000) 17.464 2.866 ( -0.437 -0.148 0.000) 0.461 3.366 ( -6.130 -9.121 0.000) 10.989 3.490 ( 4.311 5.182 0.000) 6.741 3.714 ( 10.782 -1.102 0.000) 10.838 4.252 ( -4.428 -8.817 0.000) 9.867 5.536 ( -6.784 1.830 0.000) 7.027 5.560 ( 0.923 1.277 0.000) 1.576 6.392 ( -0.747 0.472 0.000) 0.883 6.421 ( 0.332 -1.026 0.000) 1.078 6.818 ( 0.124 2.683 0.000) 2.686 6.921 ( -2.418 -0.709 0.000) 2.520 9.862 ( -2.097 -10.216 0.000) 10.429 9.868 ( 0.093 0.139 0.000) 0.167 11.456 ( 0.979 6.786 0.000) 6.857 11.636 ( 1.045 -0.859 0.000) 1.353 12.473 ( 5.986 12.940 0.000) 14.258 15.324 ( -0.573 -0.723 0.000) 0.923 16.892 ( -0.007 -0.018 0.000) 0.019 19.105 ( -3.994 16.986 0.000) 17.449 19.980 ( 1.581 -20.070 0.000) 20.133 ======================= Grid point 22 (12/105) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 -17.951 0.000) 17.951 1.782 ( 0.000 16.907 0.000) 16.907 2.304 ( -0.000 35.743 0.000) 35.743 2.860 ( -0.000 -0.108 0.000) 0.108 2.977 ( 0.000 13.177 0.000) 13.177 3.294 ( 0.000 -10.424 0.000) 10.424 3.538 ( 0.000 4.747 0.000) 4.747 3.873 ( -0.000 -6.197 0.000) 6.197 4.184 ( 0.000 -10.166 0.000) 10.166 5.448 ( 0.000 5.112 0.000) 5.112 5.571 ( 0.000 1.290 0.000) 1.290 6.383 ( 0.000 0.467 0.000) 0.467 6.425 ( 0.000 -1.038 0.000) 1.038 6.819 ( 0.000 3.534 0.000) 3.534 6.893 ( 0.000 -0.770 0.000) 0.770 9.842 ( 0.000 -11.174 0.000) 11.174 9.869 ( 0.000 0.141 0.000) 0.141 11.465 ( 0.000 7.525 0.000) 7.525 11.647 ( -0.000 -1.295 0.000) 1.295 12.539 ( 0.000 14.125 0.000) 14.125 15.318 ( 0.000 -0.680 0.000) 0.680 16.892 ( 0.000 -0.021 0.000) 0.021 19.050 ( 0.000 17.527 0.000) 17.527 20.009 ( 0.000 -20.413 0.000) 20.413 ======================= Grid point 30 (13/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -8.109 -8.109 0.000) 11.468 1.981 ( 13.659 13.659 0.000) 19.317 2.862 ( -0.228 -0.228 0.000) 0.322 2.931 ( 14.645 14.645 0.000) 20.712 2.943 ( 12.339 12.339 0.000) 17.450 3.161 ( -9.355 -9.355 0.000) 13.230 3.594 ( 3.939 3.939 0.000) 5.571 3.714 ( 1.325 1.325 0.000) 1.874 4.084 ( -7.232 -7.232 0.000) 10.227 5.526 ( -2.007 -2.007 0.000) 2.839 5.585 ( 0.946 0.946 0.000) 1.337 6.400 ( -0.180 -0.180 0.000) 0.255 6.402 ( -0.264 -0.264 0.000) 0.374 6.852 ( 0.858 0.858 0.000) 1.214 6.899 ( -1.300 -1.300 0.000) 1.839 9.715 ( -4.015 -4.015 0.000) 5.678 9.871 ( 0.098 0.098 0.000) 0.138 11.554 ( 2.697 2.697 0.000) 3.814 11.624 ( -0.220 -0.220 0.000) 0.312 12.707 ( 8.353 8.353 0.000) 11.813 15.311 ( -0.476 -0.476 0.000) 0.673 16.892 ( -0.012 -0.012 0.000) 0.018 19.368 ( 5.242 5.242 0.000) 7.413 19.658 ( -7.484 -7.484 0.000) 10.584 ======================= Grid point 31 (14/105) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 -12.039 0.000) 12.039 2.146 ( 0.000 16.666 0.000) 16.666 2.858 ( -0.000 -0.076 0.000) 0.076 2.974 ( 0.000 26.290 0.000) 26.290 3.044 ( 0.000 -12.712 0.000) 12.712 3.202 ( 0.000 8.094 0.000) 8.094 3.636 ( 0.000 3.921 0.000) 3.921 3.749 ( -0.000 -5.213 0.000) 5.213 3.984 ( 0.000 -8.982 0.000) 8.982 5.496 ( 0.000 0.114 0.000) 0.114 5.596 ( 0.000 0.956 0.000) 0.956 6.392 ( 0.000 0.321 0.000) 0.321 6.404 ( 0.000 -0.778 0.000) 0.778 6.865 ( 0.000 0.910 0.000) 0.910 6.878 ( -0.000 -0.582 0.000) 0.582 9.676 ( 0.000 -4.759 0.000) 4.759 9.872 ( 0.000 0.100 0.000) 0.100 11.579 ( 0.000 3.453 0.000) 3.453 11.624 ( -0.000 -0.856 0.000) 0.856 12.798 ( 0.000 9.420 0.000) 9.420 15.306 ( 0.000 -0.420 0.000) 0.420 16.892 ( 0.000 -0.015 0.000) 0.015 19.366 ( 0.000 11.254 0.000) 11.254 19.636 ( -0.000 -13.510 0.000) 13.510 ======================= Grid point 44 (15/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.295 ( -0.000 -0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 9.629 ( 0.000 0.000 0.000) 0.000 9.873 ( 0.000 0.000 0.000) 0.000 11.615 ( 0.000 0.000 0.000) 0.000 11.615 ( 0.000 0.000 0.000) 0.000 12.901 ( 0.000 0.000 0.000) 0.000 15.301 ( 0.000 0.000 0.000) 0.000 16.891 ( 0.000 0.000 0.000) 0.000 19.488 ( 0.000 0.000 0.000) 0.000 19.488 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/105) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 -0.000 22.741) 22.741 0.481 ( -0.000 -0.000 22.741) 22.741 1.350 ( 0.000 0.000 62.218) 62.218 2.833 ( 0.000 0.000 -2.221) 2.221 2.833 ( 0.000 0.000 -2.221) 2.221 2.871 ( 0.000 0.000 -0.704) 0.704 2.988 ( -0.000 0.000 8.994) 8.994 4.504 ( 0.000 -0.000 -7.669) 7.669 4.504 ( 0.000 0.000 -7.669) 7.669 5.334 ( 0.000 0.000 18.935) 18.935 5.504 ( -0.000 -0.000 3.041) 3.041 5.997 ( 0.000 -0.000 -24.616) 24.616 5.997 ( 0.000 0.000 -24.616) 24.616 7.204 ( 0.000 0.000 27.796) 27.796 7.204 ( 0.000 0.000 27.796) 27.796 10.349 ( 0.000 0.000 -2.990) 2.990 11.137 ( 0.000 -0.000 -3.044) 3.044 11.137 ( -0.000 0.000 -3.044) 3.044 11.805 ( 0.000 0.000 -0.503) 0.503 12.449 ( 0.000 0.000 10.383) 10.383 15.252 ( -0.000 -0.000 -12.168) 12.168 18.639 ( 0.000 0.000 2.961) 2.961 18.789 ( -0.000 -0.000 -1.592) 1.592 18.789 ( -0.000 -0.000 -1.592) 1.592 ======================= Grid point 82 (17/105) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 10.371 0.000 18.206) 20.953 0.902 ( 27.380 0.000 11.800) 29.814 1.491 ( 13.156 0.000 53.158) 54.762 2.688 ( -8.011 0.000 -1.166) 8.095 2.979 ( 3.690 0.000 2.962) 4.731 3.005 ( 8.300 0.000 0.149) 8.302 3.025 ( 8.622 0.000 -1.591) 8.767 4.294 ( -13.299 0.000 23.203) 26.744 4.502 ( -0.179 0.000 -7.719) 7.721 5.239 ( -3.475 0.000 -20.581) 20.873 5.513 ( 0.760 0.000 2.959) 3.055 5.989 ( -0.727 0.000 -24.601) 24.612 6.296 ( 12.197 0.000 -21.488) 24.708 7.197 ( -0.622 0.000 27.851) 27.858 7.217 ( 1.069 0.000 25.659) 25.681 10.273 ( -6.587 0.000 -1.318) 6.718 10.980 ( -14.217 0.000 27.745) 31.175 11.131 ( -0.515 0.000 -3.039) 3.082 11.829 ( -24.478 0.000 30.136) 38.825 11.852 ( 4.278 0.000 -0.546) 4.313 15.130 ( -5.391 0.000 -16.739) 17.586 17.529 ( -23.140 0.000 38.690) 45.082 18.752 ( -3.316 0.000 -1.540) 3.656 20.000 ( 29.323 0.000 -35.502) 46.046 ======================= Grid point 83 (18/105) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 13.572 0.000 12.828) 18.675 1.400 ( 19.305 0.000 21.487) 28.886 1.846 ( 17.731 0.000 25.007) 30.655 2.507 ( -9.195 0.000 -0.686) 9.221 2.991 ( 0.532 0.000 9.683) 9.697 3.208 ( 8.324 0.000 -1.689) 8.494 3.291 ( 16.344 0.000 -5.132) 17.131 4.045 ( -10.514 0.000 28.115) 30.017 4.497 ( -0.252 0.000 -7.841) 7.845 5.177 ( -3.515 0.000 -29.427) 29.636 5.534 ( 1.147 0.000 2.799) 3.025 5.969 ( -1.107 0.000 -24.611) 24.636 6.364 ( -3.494 0.000 -14.544) 14.957 7.181 ( -0.869 0.000 27.992) 28.006 7.240 ( 1.007 0.000 24.043) 24.064 10.135 ( -5.243 0.000 3.945) 6.562 10.729 ( -7.808 0.000 42.732) 43.439 11.118 ( -0.675 0.000 -3.023) 3.097 11.628 ( -1.582 0.000 3.042) 3.429 11.967 ( 6.068 0.000 -0.656) 6.103 15.061 ( -1.929 0.000 -22.695) 22.777 17.292 ( -4.880 0.000 30.025) 30.419 18.663 ( -4.799 0.000 -1.412) 5.003 20.325 ( 7.443 0.000 -21.215) 22.482 ======================= Grid point 84 (19/105) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 10.784 0.000 10.163) 14.818 1.728 ( 11.853 0.000 32.941) 35.009 2.124 ( 7.785 0.000 2.469) 8.167 2.318 ( -8.019 0.000 -0.422) 8.030 3.009 ( 1.043 0.000 11.696) 11.742 3.354 ( 5.176 0.000 -1.681) 5.442 3.665 ( 17.220 0.000 -7.187) 18.659 3.858 ( -6.644 0.000 23.802) 24.712 4.492 ( -0.179 0.000 -7.969) 7.971 5.069 ( -6.521 0.000 -20.383) 21.401 5.556 ( 0.882 0.000 2.731) 2.870 5.947 ( -0.857 0.000 -24.726) 24.740 6.247 ( -5.701 0.000 -15.246) 16.277 7.165 ( -0.609 0.000 28.145) 28.152 7.257 ( 0.559 0.000 24.502) 24.508 10.065 ( -1.704 0.000 5.032) 5.312 10.626 ( -2.785 0.000 38.370) 38.471 11.105 ( -0.455 0.000 -3.001) 3.035 11.631 ( 0.809 0.000 -3.247) 3.347 12.082 ( 4.327 0.000 -0.773) 4.395 15.033 ( -0.820 0.000 -24.524) 24.538 17.234 ( -1.389 0.000 26.612) 26.648 18.571 ( -3.479 0.000 -1.281) 3.707 20.418 ( 2.387 0.000 -14.715) 14.907 ======================= Grid point 85 (20/105) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.000 0.000 9.519) 9.519 1.863 ( 0.000 0.000 39.562) 39.562 2.194 ( 0.000 0.000 -7.619) 7.619 2.220 ( 0.000 0.000 -0.460) 0.460 3.023 ( 0.000 0.000 12.996) 12.996 3.411 ( 0.000 0.000 -1.666) 1.666 3.773 ( 0.000 0.000 23.144) 23.144 3.894 ( 0.000 0.000 -12.990) 12.990 4.490 ( 0.000 0.000 -8.024) 8.024 4.973 ( 0.000 0.000 -11.789) 11.789 5.566 ( 0.000 0.000 2.749) 2.749 5.937 ( 0.000 0.000 -24.822) 24.822 6.181 ( 0.000 0.000 -17.771) 17.771 7.158 ( 0.000 0.000 28.212) 28.212 7.263 ( 0.000 0.000 24.848) 24.848 10.049 ( 0.000 0.000 4.985) 4.985 10.598 ( -0.000 0.000 36.922) 36.922 11.100 ( 0.000 0.000 -2.990) 2.990 11.642 ( 0.000 0.000 -4.411) 4.411 12.130 ( 0.000 0.000 -0.824) 0.824 15.025 ( 0.000 0.000 -24.907) 24.907 17.221 ( 0.000 0.000 25.753) 25.753 18.532 ( 0.000 0.000 -1.226) 1.226 20.442 ( 0.000 0.000 -12.956) 12.956 ======================= Grid point 91 (21/105) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 14.365 14.365 8.558) 22.044 1.023 ( 16.726 16.726 12.496) 26.752 1.630 ( 12.939 12.939 46.333) 49.815 2.621 ( -5.279 -5.279 -1.065) 7.541 2.986 ( 0.071 0.071 9.026) 9.027 3.097 ( 6.082 6.082 -1.211) 8.686 3.105 ( 8.663 8.663 -6.058) 13.668 4.195 ( -8.785 -8.785 29.379) 31.899 4.450 ( -2.552 -2.552 -7.026) 7.898 5.226 ( -0.761 -0.761 -30.496) 30.515 5.522 ( 0.783 0.783 2.909) 3.113 6.003 ( 0.338 0.338 -24.457) 24.461 6.386 ( 4.432 4.432 -18.494) 19.527 7.209 ( 0.166 0.166 24.380) 24.381 7.211 ( 0.277 0.277 27.564) 27.567 10.210 ( -5.811 -5.811 -2.408) 8.563 10.738 ( -13.552 -13.552 44.273) 48.243 11.218 ( 3.312 3.312 -3.144) 5.641 11.661 ( -6.190 -6.190 13.701) 16.259 11.959 ( 5.106 5.106 1.208) 7.322 15.091 ( -2.480 -2.480 -19.987) 20.292 17.377 ( -8.171 -8.171 33.732) 35.656 18.866 ( 3.602 3.602 -1.965) 5.459 20.048 ( 4.443 4.443 -27.382) 28.094 ======================= Grid point 92 (22/105) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 11.156 18.293 6.303) 22.335 1.448 ( 18.162 4.824 16.361) 24.916 1.953 ( 13.634 11.601 26.901) 32.313 2.509 ( -3.893 -0.213 -1.188) 4.076 2.993 ( 0.718 0.161 10.024) 10.051 3.247 ( 7.589 3.880 -1.455) 8.647 3.336 ( 13.392 3.990 -5.067) 14.864 3.986 ( -10.151 -5.570 28.255) 30.536 4.413 ( -1.339 -6.204 -6.491) 9.078 5.203 ( -1.883 1.775 -31.720) 31.825 5.543 ( 1.161 0.825 2.778) 3.122 5.999 ( -0.471 1.952 -24.179) 24.262 6.381 ( -4.647 0.749 -13.501) 14.298 7.193 ( -0.913 1.052 26.539) 26.576 7.235 ( 1.062 -0.544 24.396) 24.425 10.077 ( -5.447 -5.509 0.171) 7.749 10.550 ( -4.973 -10.164 44.801) 46.208 11.252 ( 0.379 7.738 -2.284) 8.077 11.606 ( -0.112 -1.317 1.453) 1.964 12.080 ( 6.204 8.982 -1.025) 10.965 15.049 ( -1.492 -0.945 -23.438) 23.504 17.264 ( -3.159 -2.086 28.218) 28.471 18.837 ( -4.759 13.530 -2.126) 14.499 20.158 ( 5.267 -13.390 -17.530) 22.679 ======================= Grid point 93 (23/105) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 11.736 16.783 4.877) 21.052 1.749 ( 9.627 -1.474 15.128) 17.992 2.050 ( -2.975 6.378 20.545) 21.717 2.512 ( 2.714 10.673 -3.942) 11.697 3.020 ( 1.753 1.234 12.045) 12.234 3.386 ( 5.016 2.985 -1.474) 6.021 3.653 ( 14.795 -1.096 -5.641) 15.872 3.798 ( -6.680 -5.561 22.589) 24.203 4.383 ( -1.659 -8.396 -6.217) 10.578 5.139 ( -3.941 4.932 -23.083) 23.931 5.566 ( 0.884 0.847 2.704) 2.968 5.992 ( -0.070 3.354 -23.499) 23.737 6.246 ( -6.553 -0.073 -14.928) 16.303 7.176 ( -0.624 1.022 27.247) 27.273 7.252 ( 0.555 -0.488 24.505) 24.517 10.001 ( -1.993 -6.168 0.969) 6.554 10.487 ( -1.580 -8.239 40.704) 41.560 11.250 ( -0.304 9.565 -1.798) 9.737 11.619 ( 0.860 -0.965 -3.229) 3.478 12.198 ( 4.430 10.084 -1.306) 11.091 15.026 ( -0.729 -0.605 -24.730) 24.748 17.222 ( -1.097 -0.956 25.745) 25.786 18.730 ( -4.374 13.783 -1.985) 14.596 20.249 ( 3.081 -14.878 -12.910) 19.938 ======================= Grid point 94 (24/105) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 22.494 5.406) 23.135 1.818 ( -0.000 -18.740 -1.766) 18.823 2.007 ( -0.000 14.147 36.549) 39.191 2.543 ( 0.000 13.200 -7.182) 15.028 3.044 ( 0.000 2.427 13.238) 13.458 3.441 ( 0.000 2.822 -1.468) 3.181 3.706 ( 0.000 -6.259 22.613) 23.464 3.860 ( 0.000 -3.040 -11.548) 11.942 4.356 ( 0.000 -9.868 -5.404) 11.251 5.082 ( 0.000 7.452 -16.208) 17.839 5.576 ( 0.000 0.851 2.692) 2.823 5.994 ( 0.000 4.663 -22.508) 22.986 6.167 ( 0.000 -1.244 -18.139) 18.182 7.169 ( 0.000 1.017 27.487) 27.505 7.258 ( 0.000 -0.495 24.759) 24.764 9.982 ( 0.000 -6.454 0.902) 6.517 10.472 ( -0.000 -7.616 39.553) 40.279 11.246 ( 0.000 9.991 -1.756) 10.144 11.629 ( 0.000 -1.044 -4.302) 4.427 12.247 ( 0.000 10.387 -1.331) 10.472 15.018 ( 0.000 -0.535 -25.016) 25.022 17.211 ( 0.000 -0.768 25.058) 25.070 18.681 ( 0.000 13.068 -1.901) 13.205 20.282 ( 0.000 -14.249 -11.625) 18.390 ======================= Grid point 101 (25/105) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 3.893 3.893 0.652) 5.544 1.668 ( 14.354 14.354 17.414) 26.745 2.307 ( 17.109 17.109 18.754) 30.612 2.502 ( 1.727 1.727 -2.833) 3.740 3.001 ( 0.963 0.963 11.110) 11.193 3.361 ( 6.168 6.168 -1.286) 8.818 3.452 ( 7.098 7.098 -4.539) 11.016 3.823 ( -9.300 -9.300 25.960) 29.101 4.293 ( -4.844 -4.844 -5.461) 8.761 5.231 ( 0.742 0.742 -30.161) 30.180 5.565 ( 1.215 1.215 2.696) 3.197 6.028 ( 0.815 0.815 -23.457) 23.485 6.353 ( -3.837 -3.837 -12.362) 13.500 7.215 ( 0.147 0.147 22.978) 22.979 7.222 ( 0.209 0.209 26.720) 26.722 9.936 ( -6.462 -6.462 -1.205) 9.218 10.412 ( -3.465 -3.465 44.902) 45.168 11.374 ( 3.801 3.801 -3.436) 6.379 11.591 ( -0.031 -0.031 -0.998) 0.999 12.282 ( 9.428 9.428 -1.904) 13.469 15.028 ( -0.969 -0.969 -24.536) 24.574 17.224 ( -1.511 -1.511 25.736) 25.824 19.074 ( 5.911 5.911 -3.224) 8.960 19.905 ( -7.486 -7.486 -12.267) 16.204 ======================= Grid point 102 (26/105) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 1.943 -9.859 0.211) 10.051 1.924 ( 8.633 16.481 14.953) 23.870 2.426 ( 1.236 23.224 12.727) 26.511 2.688 ( 6.970 6.727 -4.307) 10.600 3.062 ( 5.196 2.482 12.631) 13.881 3.476 ( 4.305 5.273 -1.305) 6.931 3.599 ( -1.605 -6.920 15.173) 16.753 3.664 ( 3.035 -3.537 1.884) 5.027 4.203 ( -3.909 -8.073 -4.469) 10.021 5.231 ( -0.658 3.548 -23.476) 23.752 5.589 ( 0.913 1.277 2.651) 3.081 6.046 ( 1.357 1.479 -22.236) 22.327 6.235 ( -6.536 -1.482 -14.672) 16.130 7.202 ( -0.589 1.313 25.400) 25.441 7.239 ( 0.588 -0.696 24.686) 24.702 9.838 ( -2.811 -7.846 -0.881) 8.381 10.371 ( -0.906 -3.043 42.499) 42.617 11.422 ( 1.094 6.316 -3.079) 7.111 11.598 ( 0.474 -0.931 -3.325) 3.485 12.450 ( 5.968 12.576 -2.188) 14.091 15.011 ( -0.566 -0.718 -25.087) 25.104 17.201 ( -0.714 -0.933 24.268) 24.297 19.066 ( -4.026 16.091 -3.687) 16.992 19.876 ( 2.420 -18.366 -9.502) 20.820 ======================= Grid point 103 (27/105) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.000 -16.988 0.237) 16.990 2.010 ( -0.000 20.275 10.414) 22.793 2.455 ( 0.000 26.251 20.167) 33.103 2.734 ( 0.000 5.035 -8.675) 10.030 3.141 ( 0.000 6.465 11.606) 13.285 3.518 ( 0.000 -11.266 21.304) 24.099 3.524 ( 0.000 4.810 -1.297) 4.982 3.779 ( -0.000 -4.362 -8.366) 9.434 4.148 ( 0.000 -9.410 -3.303) 9.973 5.219 ( 0.000 5.259 -18.806) 19.527 5.599 ( 0.000 1.303 2.630) 2.935 6.084 ( 0.000 2.872 -19.504) 19.714 6.134 ( -0.000 -1.742 -19.011) 19.091 7.196 ( 0.000 1.362 25.875) 25.910 7.245 ( 0.000 -0.671 24.649) 24.659 9.811 ( 0.000 -8.372 -0.954) 8.426 10.363 ( -0.000 -2.931 41.711) 41.814 11.432 ( 0.000 7.064 -2.798) 7.598 11.604 ( -0.000 -1.264 -4.195) 4.381 12.515 ( 0.000 13.728 -2.207) 13.905 15.005 ( 0.000 -0.643 -25.221) 25.229 17.194 ( 0.000 -0.806 23.795) 23.808 19.011 ( 0.000 16.546 -3.640) 16.941 19.912 ( 0.000 -18.960 -8.875) 20.935 ======================= Grid point 111 (28/105) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -7.557 -7.557 1.354) 10.773 2.255 ( 13.659 13.659 16.914) 25.675 2.716 ( 4.783 4.783 -9.160) 11.387 2.925 ( 10.380 10.380 5.763) 15.771 3.126 ( 5.859 5.859 12.342) 14.865 3.401 ( -8.911 -8.911 21.069) 24.551 3.582 ( 3.978 3.978 -1.125) 5.738 3.656 ( 1.363 1.363 -5.410) 5.743 4.050 ( -6.497 -6.497 -3.072) 9.688 5.286 ( 1.688 1.688 -19.234) 19.382 5.614 ( 0.977 0.977 2.684) 3.019 6.066 ( 0.855 0.855 -21.498) 21.532 6.176 ( -3.815 -3.815 -16.437) 17.300 7.223 ( 0.177 0.177 24.050) 24.051 7.227 ( 0.024 0.024 25.406) 25.406 9.713 ( -3.838 -3.838 -0.213) 5.432 10.335 ( -0.832 -0.832 41.271) 41.288 11.514 ( 2.586 2.586 -3.898) 5.345 11.583 ( -0.398 -0.398 -3.676) 3.719 12.678 ( 8.237 8.237 -2.661) 11.949 14.999 ( -0.438 -0.438 -25.307) 25.315 17.186 ( -0.520 -0.520 23.212) 23.224 19.314 ( 4.817 4.817 -5.030) 8.468 19.580 ( -6.749 -6.749 -7.221) 11.968 ======================= Grid point 112 (29/105) ======================= q-point: (-0.50 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 -11.287 1.925) 11.450 2.419 ( 0.000 18.989 14.874) 24.121 2.790 ( 0.000 1.179 -7.274) 7.369 2.943 ( -0.000 13.580 7.780) 15.650 3.277 ( 0.000 5.607 7.619) 9.460 3.280 ( -0.000 -7.140 18.545) 19.872 3.622 ( 0.000 3.917 -1.343) 4.140 3.689 ( -0.000 -3.781 -5.265) 6.482 3.963 ( 0.000 -8.164 -1.858) 8.373 5.303 ( 0.000 2.746 -16.036) 16.270 5.625 ( 0.000 1.018 2.725) 2.909 6.100 ( 0.000 -1.273 -19.936) 19.976 6.102 ( -0.000 -0.775 -19.387) 19.403 7.219 ( 0.000 0.763 24.860) 24.872 7.232 ( 0.000 -0.465 24.663) 24.667 9.674 ( 0.000 -4.274 -0.093) 4.275 10.327 ( 0.000 -0.842 40.744) 40.753 11.538 ( 0.000 3.206 -3.806) 4.976 11.581 ( -0.000 -0.848 -4.155) 4.240 12.768 ( 0.000 9.254 -2.767) 9.659 14.994 ( 0.000 -0.388 -25.369) 25.372 17.180 ( 0.000 -0.464 22.840) 22.845 19.309 ( 0.000 10.615 -5.306) 11.867 19.564 ( -0.000 -12.716 -6.701) 14.374 ======================= Grid point 125 (30/105) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 0.000 2.738) 2.738 2.801 ( 0.001 0.001 36.868) 36.868 2.801 ( -0.001 -0.001 -6.697) 6.697 2.801 ( -0.000 -0.000 -6.697) 6.697 3.344 ( 0.000 0.000 5.846) 5.846 3.344 ( 0.000 0.000 5.846) 5.846 3.640 ( 0.000 0.000 -4.185) 4.185 3.669 ( 0.000 0.000 -1.059) 1.059 3.849 ( 0.000 0.000 -0.472) 0.472 5.333 ( 0.000 0.000 -13.384) 13.384 5.637 ( 0.000 0.000 2.838) 2.838 6.086 ( 0.000 0.000 -20.366) 20.366 6.086 ( 0.000 0.000 -20.366) 20.366 7.227 ( 0.000 0.000 24.698) 24.698 7.227 ( 0.000 0.000 24.698) 24.698 9.630 ( 0.000 0.000 0.140) 0.140 10.319 ( 0.000 0.000 40.272) 40.272 11.571 ( 0.000 0.000 -4.146) 4.146 11.571 ( 0.000 0.000 -4.146) 4.146 12.870 ( 0.000 0.000 -2.923) 2.923 14.990 ( 0.000 0.000 -25.421) 25.421 17.175 ( 0.000 0.000 22.498) 22.498 19.424 ( 0.000 0.000 -5.951) 5.951 19.424 ( 0.000 0.000 -5.951) 5.951 ======================= Grid point 162 (31/105) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 -0.000 20.379) 20.379 0.932 ( 0.000 0.000 20.379) 20.379 2.540 ( -0.000 -0.000 52.146) 52.146 2.766 ( 0.000 0.000 -4.248) 4.248 2.766 ( -0.000 0.000 -4.248) 4.248 2.850 ( 0.000 0.000 -1.263) 1.263 3.238 ( 0.000 0.000 14.371) 14.371 4.269 ( 0.000 -0.000 -14.531) 14.531 4.269 ( -0.000 -0.000 -14.531) 14.531 5.530 ( 0.000 0.000 -20.014) 20.014 5.530 ( 0.000 0.000 -20.014) 20.014 5.592 ( 0.000 -0.000 5.200) 5.200 5.851 ( 0.000 0.000 28.906) 28.906 7.779 ( 0.000 0.000 27.245) 27.245 7.779 ( 0.000 0.000 27.245) 27.245 10.262 ( -0.000 0.000 -5.252) 5.252 11.043 ( 0.000 -0.000 -5.948) 5.948 11.043 ( -0.000 0.000 -5.948) 5.948 11.790 ( 0.000 0.000 -0.899) 0.899 12.769 ( -0.000 -0.000 20.063) 20.063 14.927 ( 0.000 0.000 -17.555) 17.555 18.693 ( 0.000 0.000 1.431) 1.431 18.743 ( 0.000 0.000 -2.765) 2.765 18.743 ( 0.000 0.000 -2.765) 2.765 ======================= Grid point 163 (32/105) ======================= q-point: ( 0.12 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 6.277 0.000 18.963) 19.974 1.150 ( 17.746 0.000 12.630) 21.782 2.580 ( 3.411 0.000 48.442) 48.561 2.651 ( -7.163 0.000 -2.448) 7.570 2.877 ( 9.481 0.000 -5.398) 10.910 2.980 ( 8.248 0.000 -2.717) 8.684 3.247 ( 1.149 0.000 14.710) 14.755 4.265 ( -0.344 0.000 -14.658) 14.662 4.320 ( 4.295 0.000 -14.174) 14.810 5.264 ( -17.305 0.000 8.612) 19.329 5.517 ( -0.988 0.000 -18.839) 18.865 5.604 ( 0.918 0.000 3.987) 4.091 6.001 ( 6.491 0.000 -0.520) 6.512 7.773 ( -0.524 0.000 27.293) 27.298 7.786 ( 0.517 0.000 27.423) 27.428 10.203 ( -4.684 0.000 -4.681) 6.622 11.038 ( -0.502 0.000 -5.942) 5.963 11.107 ( 5.418 0.000 -3.896) 6.673 11.836 ( 4.162 0.000 -0.975) 4.275 12.537 ( -19.056 0.000 33.393) 38.448 14.763 ( -11.337 0.000 -18.064) 21.327 18.134 ( -18.778 0.000 19.778) 27.273 18.708 ( -3.180 0.000 -2.677) 4.157 19.417 ( 27.589 0.000 -21.283) 34.844 ======================= Grid point 164 (33/105) ======================= q-point: ( 0.25 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 10.164 0.000 16.115) 19.053 1.555 ( 18.935 0.000 2.718) 19.129 2.485 ( -8.551 0.000 -1.378) 8.661 2.656 ( 3.103 0.000 40.836) 40.953 3.092 ( 8.751 0.000 -6.345) 10.809 3.158 ( 8.286 0.000 -2.978) 8.805 3.320 ( 7.191 0.000 13.884) 15.636 4.256 ( -0.497 0.000 -14.976) 14.984 4.418 ( 4.166 0.000 -8.024) 9.041 4.925 ( -13.842 0.000 17.786) 22.538 5.495 ( -1.033 0.000 -18.876) 18.905 5.624 ( 0.919 0.000 3.928) 4.034 6.031 ( -3.433 0.000 -13.385) 13.819 7.760 ( -0.720 0.000 27.415) 27.425 7.798 ( 0.576 0.000 27.554) 27.560 10.107 ( -3.842 0.000 -3.759) 5.375 11.025 ( -0.648 0.000 -5.919) 5.955 11.244 ( 7.195 0.000 0.518) 7.213 11.947 ( 5.893 0.000 -1.166) 6.007 12.124 ( -17.795 0.000 45.312) 48.681 14.573 ( -6.280 0.000 -23.011) 23.852 17.882 ( -7.014 0.000 24.031) 25.034 18.622 ( -4.603 0.000 -2.459) 5.219 19.842 ( 13.858 0.000 -23.062) 26.905 ======================= Grid point 165 (34/105) ======================= q-point: ( 0.38 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 9.380 0.000 14.030) 16.877 1.891 ( 12.107 0.000 -4.331) 12.859 2.305 ( -7.913 0.000 -0.778) 7.951 2.693 ( 0.433 0.000 36.865) 36.868 3.211 ( 3.570 0.000 -0.401) 3.593 3.305 ( 5.215 0.000 -2.959) 5.996 3.526 ( 9.684 0.000 2.363) 9.968 4.246 ( -0.367 0.000 -15.320) 15.325 4.444 ( -2.436 0.000 17.353) 17.523 4.744 ( -2.303 0.000 3.077) 3.844 5.477 ( -0.635 0.000 -19.521) 19.532 5.640 ( 0.542 0.000 4.471) 4.504 5.901 ( -7.304 0.000 -17.032) 18.532 7.746 ( -0.496 0.000 27.545) 27.550 7.808 ( 0.407 0.000 27.391) 27.394 10.050 ( -1.605 0.000 -3.517) 3.866 11.013 ( -0.430 0.000 -5.886) 5.902 11.397 ( 7.188 0.000 3.123) 7.837 11.821 ( -11.239 0.000 47.283) 48.600 12.059 ( 4.195 0.000 -1.369) 4.413 14.486 ( -2.371 0.000 -26.467) 26.573 17.790 ( -2.451 0.000 24.170) 24.294 18.534 ( -3.336 0.000 -2.235) 4.015 20.040 ( 5.701 0.000 -20.157) 20.948 ======================= Grid point 166 (35/105) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 0.000 0.000 13.634) 13.634 2.026 ( 0.000 0.000 -8.037) 8.037 2.206 ( 0.000 0.000 -0.899) 0.899 2.692 ( -0.000 0.000 37.080) 37.080 3.252 ( 0.000 0.000 1.307) 1.307 3.362 ( 0.000 0.000 -2.919) 2.919 3.639 ( 0.000 0.000 -3.498) 3.498 4.242 ( 0.000 0.000 -15.476) 15.476 4.395 ( 0.000 0.000 29.490) 29.490 4.747 ( 0.000 0.000 -3.270) 3.270 5.470 ( 0.000 0.000 -19.811) 19.811 5.646 ( 0.000 0.000 4.717) 4.717 5.807 ( 0.000 0.000 -18.184) 18.184 7.741 ( 0.000 0.000 27.601) 27.601 7.813 ( 0.000 0.000 27.274) 27.274 10.034 ( 0.000 0.000 -3.555) 3.555 11.008 ( 0.000 0.000 -5.870) 5.870 11.507 ( 0.000 0.000 -8.507) 8.507 11.672 ( 0.000 0.000 59.618) 59.618 12.106 ( 0.000 0.000 -1.457) 1.457 14.463 ( 0.000 0.000 -27.473) 27.473 17.765 ( 0.000 0.000 24.048) 24.048 18.496 ( 0.000 0.000 -2.140) 2.140 20.098 ( 0.000 0.000 -18.864) 18.864 ======================= Grid point 172 (36/105) ======================= q-point: ( 0.12 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 7.797 7.797 12.020) 16.312 1.264 ( 13.032 13.032 11.950) 21.964 2.586 ( -5.029 -5.029 -2.356) 7.493 2.632 ( 4.466 4.466 45.419) 45.855 2.980 ( 8.279 8.279 -5.822) 13.076 3.045 ( 5.802 5.802 -2.575) 8.600 3.252 ( 0.794 0.794 14.657) 14.700 4.237 ( -1.535 -1.535 -12.979) 13.159 4.386 ( 4.784 4.784 -15.132) 16.576 5.087 ( -13.510 -13.510 15.715) 24.738 5.534 ( 0.293 0.293 -20.376) 20.381 5.605 ( 0.569 0.569 4.985) 5.049 6.055 ( 2.766 2.766 -7.911) 8.826 7.773 ( -0.318 -0.318 27.549) 27.552 7.784 ( 0.176 0.176 27.270) 27.271 10.140 ( -5.078 -5.078 -4.185) 8.312 11.080 ( 1.701 1.701 -1.170) 2.675 11.121 ( 3.157 3.157 -6.224) 7.660 11.882 ( 4.040 4.040 0.231) 5.718 12.376 ( -13.183 -13.183 38.119) 42.434 14.668 ( -6.973 -6.973 -19.959) 22.263 17.977 ( -9.380 -9.380 22.155) 25.823 18.809 ( 3.059 3.059 -3.425) 5.517 19.517 ( 9.413 9.413 -22.174) 25.863 ======================= Grid point 173 (37/105) ======================= q-point: ( 0.25 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 9.105 7.668 8.852) 14.834 1.601 ( 15.560 6.366 4.255) 17.341 2.466 ( -5.851 -1.647 -1.695) 6.310 2.734 ( 4.293 6.862 37.748) 38.606 3.142 ( 5.528 4.997 -3.573) 8.265 3.213 ( 9.046 4.466 -3.996) 10.851 3.315 ( 6.849 -0.258 12.887) 14.597 4.207 ( -1.486 -3.365 -11.812) 12.372 4.489 ( 4.222 5.208 -8.022) 10.454 4.796 ( -12.486 -10.508 17.378) 23.840 5.530 ( -0.222 2.253 -19.784) 19.913 5.625 ( 1.021 0.231 3.989) 4.124 6.045 ( -4.181 0.558 -14.886) 15.472 7.761 ( -0.666 0.067 27.482) 27.490 7.793 ( 0.470 -0.364 27.393) 27.399 10.033 ( -4.387 -6.031 -3.248) 8.134 11.082 ( -0.451 4.697 -1.474) 4.944 11.242 ( 6.940 0.019 -0.978) 7.008 11.949 ( -1.959 -1.979 20.656) 20.843 12.123 ( -5.522 2.213 21.834) 22.630 14.540 ( -4.721 -2.713 -24.216) 24.821 17.829 ( -4.819 -3.829 23.490) 24.283 18.776 ( -4.642 11.853 -3.634) 13.238 19.743 ( 10.319 -8.152 -20.557) 24.403 ======================= Grid point 174 (38/105) ======================= q-point: ( 0.38 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 10.731 5.590 6.711) 13.836 1.817 ( 3.232 -0.708 0.057) 3.309 2.381 ( -1.111 4.836 -3.475) 6.058 2.786 ( 0.589 8.464 33.838) 34.885 3.226 ( 3.043 2.342 0.489) 3.871 3.358 ( 4.915 4.047 -1.557) 6.554 3.521 ( 9.636 -0.523 1.703) 9.799 4.172 ( -1.786 -5.250 -9.785) 11.247 4.471 ( -6.009 -2.087 30.891) 31.539 4.680 ( 1.931 -1.934 -15.160) 15.405 5.536 ( 1.012 4.180 -19.642) 20.107 5.642 ( 0.560 0.289 3.800) 3.852 5.903 ( -7.991 0.089 -16.736) 18.546 7.749 ( -0.410 0.266 27.471) 27.475 7.801 ( 0.323 -0.591 27.282) 27.291 9.967 ( -1.912 -6.859 -2.902) 7.689 11.073 ( -0.347 4.977 -1.847) 5.320 11.391 ( 6.974 -0.511 2.233) 7.340 11.780 ( -9.094 -3.307 43.668) 44.728 12.164 ( 3.880 8.987 -1.389) 9.887 14.471 ( -1.984 -1.316 -27.037) 27.142 17.761 ( -1.921 -2.238 23.484) 23.668 18.673 ( -4.150 11.948 -3.326) 13.078 19.913 ( 5.516 -11.340 -18.167) 22.115 ======================= Grid point 175 (39/105) ======================= q-point: (-0.50 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 0.000 15.634 8.283) 17.693 1.772 ( -0.000 -15.630 -2.377) 15.810 2.390 ( 0.000 8.986 -7.474) 11.688 2.784 ( -0.000 8.601 34.920) 35.964 3.263 ( 0.000 1.984 0.867) 2.165 3.412 ( 0.000 3.891 -1.269) 4.092 3.633 ( 0.000 -0.556 -2.765) 2.820 4.147 ( 0.000 -6.665 -6.895) 9.590 4.394 ( 0.000 -4.272 33.187) 33.461 4.720 ( 0.000 0.628 -15.898) 15.910 5.559 ( 0.000 6.638 -19.143) 20.262 5.647 ( 0.000 0.144 3.071) 3.075 5.794 ( 0.000 -1.140 -16.715) 16.753 7.745 ( 0.000 0.365 27.500) 27.502 7.805 ( 0.000 -0.686 27.178) 27.186 9.948 ( 0.000 -7.142 -2.895) 7.706 11.069 ( 0.000 5.038 -1.990) 5.417 11.497 ( 0.000 -0.867 -8.384) 8.429 11.652 ( -0.000 -1.868 55.590) 55.622 12.210 ( 0.000 9.299 -2.174) 9.550 14.451 ( 0.000 -1.021 -27.892) 27.911 17.741 ( 0.000 -1.905 23.393) 23.471 18.627 ( 0.000 11.305 -3.164) 11.740 19.971 ( 0.000 -11.431 -17.230) 20.677 ======================= Grid point 182 (40/105) ======================= q-point: ( 0.25 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 2.020 2.020 2.194) 3.601 1.842 ( 13.372 13.372 2.876) 19.128 2.428 ( -1.244 -1.244 -4.379) 4.719 2.907 ( 8.218 8.218 31.600) 33.670 3.268 ( 3.702 3.702 8.962) 10.379 3.320 ( 6.882 6.882 -7.233) 12.126 3.345 ( 4.634 4.634 4.594) 8.003 4.137 ( -3.244 -3.244 -9.084) 10.176 4.508 ( -10.324 -10.324 37.171) 39.935 4.643 ( 3.613 3.613 -24.576) 25.102 5.565 ( 1.252 1.252 -20.688) 20.764 5.638 ( 0.972 0.972 3.901) 4.136 6.017 ( -3.765 -3.765 -16.896) 17.715 7.760 ( -0.169 -0.169 27.386) 27.387 7.787 ( -0.088 -0.088 27.227) 27.227 9.902 ( -5.624 -5.624 -2.067) 8.218 11.174 ( 2.562 2.562 10.249) 10.871 11.267 ( 3.507 3.507 -6.842) 8.450 11.843 ( -6.794 -6.794 38.072) 39.265 12.243 ( 7.613 7.613 -0.301) 10.771 14.480 ( -2.553 -2.553 -26.535) 26.780 17.757 ( -2.770 -2.770 22.981) 23.312 18.981 ( 4.787 4.787 -5.510) 8.728 19.593 ( -3.455 -3.455 -16.472) 17.182 ======================= Grid point 183 (41/105) ======================= q-point: ( 0.38 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 1.718 -8.974 1.102) 9.203 2.040 ( 4.404 16.194 -0.160) 16.783 2.454 ( 3.935 2.086 -8.364) 9.476 3.021 ( 2.200 13.029 27.523) 30.530 3.314 ( 2.316 5.310 5.425) 7.937 3.452 ( 4.475 4.768 -0.177) 6.542 3.508 ( 8.674 -0.573 -1.506) 8.823 4.064 ( -3.943 -4.832 -5.471) 8.296 4.284 ( -8.385 -12.580 34.961) 38.090 4.751 ( 4.849 6.188 -19.487) 21.013 5.601 ( 2.589 1.715 -20.070) 20.309 5.657 ( 0.723 1.128 2.697) 3.011 5.890 ( -7.658 -1.847 -16.658) 18.426 7.756 ( -0.139 0.362 27.229) 27.232 7.788 ( 0.054 -0.631 27.115) 27.122 9.814 ( -2.640 -6.736 -1.402) 7.369 11.190 ( -0.046 5.622 8.909) 10.535 11.380 ( 6.078 -0.351 -1.336) 6.233 11.697 ( -6.702 -4.449 36.804) 37.673 12.391 ( 5.633 11.509 -3.173) 13.201 14.439 ( -1.308 -1.489 -28.227) 28.297 17.714 ( -1.336 -2.005 22.644) 22.772 18.961 ( -4.027 13.720 -6.136) 15.559 19.621 ( 3.796 -14.721 -14.166) 20.780 ======================= Grid point 184 (42/105) ======================= q-point: (-0.50 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 -14.587 0.883) 14.613 2.071 ( -0.000 18.500 -0.917) 18.523 2.518 ( 0.000 3.410 -11.979) 12.455 3.033 ( 0.000 14.318 28.624) 32.005 3.346 ( 0.000 5.363 1.637) 5.607 3.503 ( 0.000 4.589 -0.339) 4.602 3.616 ( 0.000 -1.118 -0.782) 1.365 4.003 ( 0.000 -6.830 0.488) 6.848 4.196 ( 0.000 -12.402 30.730) 33.139 4.809 ( 0.000 6.476 -17.810) 18.951 5.652 ( 0.000 0.329 -2.049) 2.075 5.676 ( -0.000 3.435 -19.464) 19.765 5.764 ( -0.000 -1.592 -12.076) 12.180 7.755 ( 0.000 0.535 27.239) 27.244 7.788 ( 0.000 -0.805 27.004) 27.016 9.787 ( 0.000 -7.144 -1.284) 7.259 11.189 ( 0.000 5.889 7.869) 9.829 11.475 ( 0.000 -1.158 -8.206) 8.287 11.596 ( -0.000 -3.296 44.983) 45.103 12.453 ( 0.000 12.677 -3.544) 13.163 14.426 ( 0.000 -1.210 -28.795) 28.820 17.700 ( 0.000 -1.828 22.520) 22.594 18.908 ( 0.000 13.978 -5.989) 15.207 19.670 ( 0.000 -15.701 -13.731) 20.858 ======================= Grid point 192 (43/105) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -6.280 -6.280 2.613) 9.258 2.336 ( 9.620 9.620 -6.442) 15.053 2.495 ( 2.891 2.891 -12.137) 12.807 3.268 ( 8.333 8.333 19.816) 23.055 3.418 ( 4.081 4.081 15.028) 16.098 3.510 ( 2.044 2.044 -6.798) 7.387 3.551 ( 3.960 3.960 -1.662) 5.841 3.971 ( -4.435 -4.435 -4.062) 7.472 4.022 ( -10.662 -10.662 36.819) 39.787 4.883 ( 5.594 5.594 -16.483) 18.284 5.630 ( 1.551 1.551 -20.100) 20.219 5.677 ( 0.690 0.690 1.046) 1.430 5.816 ( -4.840 -4.840 -15.407) 16.859 7.763 ( 0.223 0.223 26.980) 26.982 7.777 ( -0.315 -0.315 27.022) 27.026 9.707 ( -3.357 -3.357 -0.357) 4.761 11.285 ( 2.714 2.714 23.294) 23.609 11.394 ( 2.289 2.289 -7.650) 8.307 11.598 ( -4.862 -4.862 28.454) 29.273 12.604 ( 7.830 7.830 -4.253) 11.863 14.414 ( -0.867 -0.867 -29.214) 29.239 17.681 ( -1.091 -1.091 22.134) 22.187 19.172 ( 3.746 3.746 -8.337) 9.878 19.381 ( -5.188 -5.188 -11.326) 13.494 ======================= Grid point 193 (44/105) ======================= q-point: (-0.50 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -9.491 3.385) 10.077 2.415 ( -0.000 13.098 -9.538) 16.203 2.557 ( 0.000 0.865 -14.328) 14.354 3.341 ( 0.000 13.951 21.074) 25.274 3.455 ( 0.000 4.436 1.188) 4.593 3.582 ( 0.000 -0.850 4.107) 4.194 3.598 ( 0.000 2.749 -2.367) 3.628 3.854 ( 0.000 -7.927 23.338) 24.648 3.943 ( 0.000 -10.019 12.585) 16.086 4.950 ( 0.000 6.152 -15.346) 16.533 5.661 ( 0.000 0.471 -11.101) 11.111 5.693 ( -0.000 -1.289 -19.624) 19.666 5.732 ( -0.000 -1.285 -3.561) 3.785 7.765 ( -0.000 0.383 26.982) 26.985 7.774 ( 0.000 -0.481 26.907) 26.911 9.672 ( 0.000 -3.642 -0.089) 3.643 11.307 ( -0.000 5.262 22.970) 23.565 11.453 ( 0.000 -0.804 -8.095) 8.135 11.517 ( -0.000 -4.114 29.019) 29.309 12.690 ( 0.000 8.761 -4.538) 9.867 14.405 ( 0.000 -0.730 -29.576) 29.585 17.669 ( 0.000 -1.028 21.958) 21.982 19.159 ( 0.000 8.944 -8.695) 12.474 19.376 ( 0.000 -10.860 -10.802) 15.317 ======================= Grid point 206 (45/105) ======================= q-point: (-0.50 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 0.000 4.515) 4.515 2.566 ( 0.000 0.000 -15.028) 15.028 2.566 ( 0.000 0.000 -15.028) 15.028 3.518 ( 0.000 0.000 -7.416) 7.416 3.549 ( 0.000 0.000 13.004) 13.004 3.549 ( 0.000 0.000 13.004) 13.004 3.638 ( 0.000 0.000 -1.895) 1.895 3.704 ( -0.000 -0.000 45.956) 45.956 3.836 ( 0.000 0.000 -0.842) 0.842 5.025 ( 0.000 0.000 -14.107) 14.107 5.667 ( 0.000 0.000 -19.587) 19.587 5.667 ( 0.000 0.000 -19.587) 19.587 5.717 ( 0.000 0.000 4.691) 4.691 7.769 ( 0.000 0.000 26.887) 26.887 7.769 ( 0.000 0.000 26.887) 26.887 9.635 ( 0.000 0.000 0.247) 0.247 11.391 ( 0.000 0.000 59.693) 59.693 11.444 ( 0.000 0.000 -8.059) 8.059 11.444 ( 0.000 0.000 -8.059) 8.059 12.787 ( 0.000 0.000 -4.858) 4.858 14.397 ( 0.000 0.000 -29.871) 29.871 17.658 ( 0.000 0.000 21.760) 21.760 19.256 ( 0.000 0.000 -9.742) 9.742 19.256 ( 0.000 0.000 -9.742) 9.742 ======================= Grid point 243 (46/105) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 0.000 15.686) 15.686 1.310 ( -0.000 -0.000 15.686) 15.686 2.656 ( 0.000 0.000 -6.494) 6.494 2.656 ( 0.000 0.000 -6.494) 6.494 2.820 ( -0.000 -0.000 -1.549) 1.549 3.509 ( 0.000 0.000 41.531) 41.531 3.552 ( 0.000 0.000 15.288) 15.288 3.945 ( 0.000 0.000 -15.171) 15.171 3.945 ( 0.000 0.000 -15.171) 15.171 5.162 ( 0.000 0.000 -15.908) 15.908 5.162 ( 0.000 0.000 -15.908) 15.908 5.710 ( 0.000 0.000 5.976) 5.976 6.448 ( 0.000 0.000 26.885) 26.885 8.324 ( -0.000 -0.000 25.196) 25.196 8.324 ( 0.000 0.000 25.196) 25.196 10.140 ( 0.000 0.000 -6.261) 6.261 10.892 ( 0.000 0.000 -8.565) 8.565 10.892 ( 0.000 0.000 -8.565) 8.565 11.769 ( 0.000 0.000 -1.099) 1.099 13.217 ( 0.000 0.000 19.541) 19.541 14.625 ( -0.000 -0.000 -7.451) 7.451 18.667 ( 0.000 0.000 -4.514) 4.514 18.679 ( 0.000 -0.000 -3.251) 3.251 18.679 ( -0.000 0.000 -3.251) 3.251 ======================= Grid point 244 (47/105) ======================= q-point: ( 0.12 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 4.459 0.000 14.954) 15.605 1.408 ( 8.541 0.000 11.736) 14.515 2.581 ( -5.523 0.000 -4.511) 7.131 2.720 ( 5.509 0.000 -8.414) 10.057 2.919 ( 7.432 0.000 -3.002) 8.015 3.479 ( -2.879 0.000 33.271) 33.395 3.580 ( 3.165 0.000 18.916) 19.179 3.938 ( -0.639 0.000 -15.343) 15.356 4.011 ( 5.791 0.000 -11.667) 13.025 5.154 ( -0.723 0.000 -15.831) 15.847 5.178 ( 1.304 0.000 -12.383) 12.452 5.717 ( 0.600 0.000 5.875) 5.906 6.333 ( -10.487 0.000 24.494) 26.644 8.319 ( -0.438 0.000 25.239) 25.243 8.335 ( 0.857 0.000 25.404) 25.419 10.093 ( -3.729 0.000 -5.636) 6.758 10.887 ( -0.493 0.000 -8.565) 8.579 10.965 ( 6.151 0.000 -8.983) 10.887 11.813 ( 4.003 0.000 -1.188) 4.176 13.174 ( -4.043 0.000 24.945) 25.270 14.460 ( -13.359 0.000 -6.730) 14.958 18.389 ( -9.964 0.000 5.635) 11.447 18.646 ( -2.998 0.000 -3.150) 4.348 19.061 ( 18.683 0.000 -14.106) 23.410 ======================= Grid point 245 (48/105) ======================= q-point: ( 0.25 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 7.915 0.000 13.174) 15.369 1.621 ( 10.612 0.000 4.135) 11.389 2.446 ( -7.290 0.000 -2.651) 7.757 2.852 ( 6.260 0.000 -12.322) 13.821 3.089 ( 8.187 0.000 -3.524) 8.913 3.415 ( -2.835 0.000 27.377) 27.523 3.675 ( 5.493 0.000 18.326) 19.132 3.920 ( -0.949 0.000 -15.786) 15.814 4.166 ( 8.504 0.000 -7.935) 11.631 5.135 ( -0.992 0.000 -15.683) 15.715 5.206 ( 1.185 0.000 -2.699) 2.947 5.733 ( 0.799 0.000 5.670) 5.726 6.039 ( -16.484 0.000 18.139) 24.510 8.308 ( -0.592 0.000 25.346) 25.353 8.354 ( 0.848 0.000 25.894) 25.908 10.014 ( -3.320 0.000 -4.807) 5.842 10.874 ( -0.621 0.000 -8.554) 8.577 11.113 ( 7.228 0.000 -9.964) 12.310 11.920 ( 5.653 0.000 -1.412) 5.827 13.059 ( -6.323 0.000 37.928) 38.451 14.179 ( -11.580 0.000 -10.381) 15.552 18.239 ( -4.872 0.000 10.081) 11.197 18.565 ( -4.337 0.000 -2.899) 5.217 19.410 ( 13.849 0.000 -18.418) 23.044 ======================= Grid point 246 (49/105) ======================= q-point: ( 0.38 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 8.365 0.000 11.495) 14.216 1.813 ( 6.864 0.000 -2.067) 7.168 2.285 ( -7.539 0.000 -1.300) 7.651 2.960 ( 3.733 0.000 -15.762) 16.198 3.237 ( 5.297 0.000 -3.523) 6.362 3.369 ( -1.479 0.000 26.379) 26.421 3.787 ( 4.465 0.000 15.434) 16.067 3.901 ( -0.737 0.000 -16.298) 16.314 4.344 ( 7.555 0.000 -6.940) 10.259 5.117 ( -0.686 0.000 -15.582) 15.597 5.241 ( 2.947 0.000 10.587) 10.990 5.683 ( -16.380 0.000 9.287) 18.829 5.747 ( 0.535 0.000 5.508) 5.534 8.297 ( -0.401 0.000 25.456) 25.459 8.368 ( 0.471 0.000 26.323) 26.327 9.962 ( -1.598 0.000 -4.543) 4.816 10.863 ( -0.402 0.000 -8.531) 8.540 11.243 ( 4.628 0.000 -11.281) 12.193 12.027 ( 4.015 0.000 -1.652) 4.341 12.938 ( -4.538 0.000 49.025) 49.235 14.003 ( -5.187 0.000 -16.157) 16.969 18.169 ( -2.036 0.000 11.585) 11.762 18.482 ( -3.142 0.000 -2.642) 4.105 19.630 ( 7.038 0.000 -18.682) 19.964 ======================= Grid point 247 (50/105) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 0.000 0.000 11.304) 11.304 1.888 ( 0.000 0.000 -4.438) 4.438 2.184 ( 0.000 0.000 -1.263) 1.263 3.001 ( 0.000 0.000 -17.174) 17.174 3.295 ( 0.000 0.000 -3.450) 3.450 3.353 ( 0.000 0.000 26.489) 26.489 3.838 ( 0.000 0.000 14.287) 14.287 3.893 ( 0.000 0.000 -16.549) 16.549 4.434 ( 0.000 0.000 -7.129) 7.129 5.109 ( 0.000 0.000 -15.550) 15.550 5.337 ( -0.000 0.000 40.027) 40.027 5.429 ( 0.000 0.000 -17.950) 17.950 5.753 ( 0.000 0.000 5.451) 5.451 8.293 ( 0.000 0.000 25.503) 25.503 8.373 ( 0.000 0.000 26.473) 26.473 9.946 ( 0.000 0.000 -4.537) 4.537 10.859 ( 0.000 0.000 -8.517) 8.517 11.293 ( 0.000 0.000 -11.998) 11.998 12.072 ( 0.000 0.000 -1.755) 1.755 12.888 ( 0.000 0.000 52.872) 52.872 13.951 ( 0.000 0.000 -18.352) 18.352 18.148 ( 0.000 0.000 11.929) 11.929 18.447 ( 0.000 0.000 -2.532) 2.532 19.704 ( 0.000 0.000 -18.388) 18.388 ======================= Grid point 253 (51/105) ======================= q-point: ( 0.12 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 2.641 2.641 11.001) 11.618 1.510 ( 8.278 8.278 11.278) 16.256 2.517 ( -4.751 -4.751 -4.574) 8.128 2.801 ( 5.879 5.879 -9.220) 12.416 2.984 ( 5.867 5.867 -3.023) 8.831 3.491 ( -0.078 -0.078 32.811) 32.811 3.572 ( 0.954 0.954 15.412) 15.471 3.950 ( 0.172 0.172 -13.347) 13.349 4.052 ( 4.454 4.454 -10.928) 12.613 5.158 ( -0.058 -0.058 -16.225) 16.225 5.182 ( 0.546 0.546 -8.350) 8.385 5.723 ( 0.503 0.503 5.971) 6.013 6.229 ( -9.419 -9.419 21.633) 25.406 8.325 ( -0.081 -0.081 25.539) 25.540 8.331 ( 0.263 0.263 25.350) 25.353 10.044 ( -4.024 -4.024 -4.917) 7.520 10.957 ( 2.847 2.847 -8.894) 9.763 10.961 ( 2.828 2.828 -9.099) 9.939 11.864 ( 4.574 4.574 -1.315) 6.601 13.132 ( -3.915 -3.915 29.818) 30.327 14.336 ( -10.219 -10.219 -7.577) 16.318 18.286 ( -6.073 -6.073 8.066) 11.783 18.730 ( 2.314 2.314 -4.048) 5.205 19.130 ( 7.674 7.674 -15.782) 19.153 ======================= Grid point 254 (52/105) ======================= q-point: ( 0.25 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 6.225 -1.387 7.426) 9.789 1.706 ( 9.189 7.315 6.027) 13.201 2.403 ( -5.857 -3.570 -4.118) 8.001 2.926 ( 5.513 6.091 -11.467) 14.106 3.137 ( 7.876 4.325 -3.197) 9.537 3.457 ( -2.200 3.868 25.516) 25.901 3.651 ( 5.535 -1.838 16.474) 17.476 3.939 ( -1.016 1.159 -12.374) 12.469 4.187 ( 7.795 2.300 -8.680) 11.891 5.149 ( -0.578 1.127 -14.539) 14.595 5.196 ( 0.590 -0.941 0.229) 1.134 5.733 ( 0.182 -0.146 6.484) 6.488 5.968 ( -14.395 -6.343 13.611) 20.801 8.313 ( -0.670 0.402 25.598) 25.610 8.347 ( 0.776 -0.568 25.854) 25.872 9.957 ( -3.680 -4.671 -3.876) 7.098 10.947 ( -0.641 6.131 -9.027) 10.931 11.107 ( 7.181 -0.529 -9.976) 12.303 11.986 ( 6.483 5.962 -1.653) 8.961 13.022 ( -6.003 -3.415 41.046) 41.623 14.115 ( -9.337 -5.361 -12.293) 16.341 18.184 ( -3.608 -3.631 10.441) 11.628 18.692 ( -4.378 9.562 -4.276) 11.352 19.348 ( 11.032 -5.158 -17.218) 21.090 ======================= Grid point 255 (53/105) ======================= q-point: ( 0.38 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 7.545 -5.937 3.676) 10.280 1.850 ( 3.505 5.472 3.324) 7.299 2.288 ( -4.375 -0.282 -4.735) 6.453 3.020 ( 3.198 5.343 -13.639) 14.993 3.282 ( 5.310 4.011 -3.366) 7.457 3.419 ( -1.289 4.658 24.295) 24.771 3.770 ( 5.145 -1.320 13.132) 14.166 3.913 ( -1.339 0.802 -11.477) 11.583 4.351 ( 6.923 0.889 -8.288) 10.835 5.134 ( -0.944 0.863 -5.562) 5.707 5.222 ( 2.761 -1.388 5.829) 6.598 5.621 ( -13.325 -4.791 4.789) 14.948 5.771 ( -0.967 1.379 4.774) 5.063 8.301 ( -0.395 0.395 25.638) 25.644 8.360 ( 0.427 -0.709 26.308) 26.321 9.899 ( -1.795 -5.209 -3.439) 6.495 10.935 ( -0.442 6.055 -9.048) 10.896 11.236 ( 4.574 -0.639 -11.237) 12.149 12.109 ( 4.644 7.409 -2.122) 8.997 12.907 ( -4.351 -2.865 50.606) 50.874 13.970 ( -4.410 -2.868 -17.633) 18.401 18.130 ( -1.638 -2.718 11.381) 11.815 18.598 ( -3.778 9.563 -3.808) 10.965 19.538 ( 6.472 -8.258 -17.264) 20.202 ======================= Grid point 256 (54/105) ======================= q-point: (-0.50 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.000 -11.588 -0.988) 11.630 1.860 ( -0.000 6.948 6.942) 9.822 2.242 ( 0.000 2.768 -6.449) 7.018 3.054 ( 0.000 4.983 -14.606) 15.432 3.341 ( 0.000 4.027 -3.624) 5.417 3.405 ( 0.000 4.799 24.691) 25.153 3.837 ( 0.000 -0.043 14.144) 14.144 3.890 ( 0.000 -0.353 -13.656) 13.661 4.433 ( 0.000 0.176 -8.883) 8.885 5.120 ( 0.000 -0.029 1.105) 1.105 5.311 ( 0.000 -1.707 23.373) 23.435 5.403 ( 0.000 -2.271 -17.517) 17.664 5.768 ( 0.000 1.220 5.138) 5.281 8.297 ( 0.000 0.423 25.647) 25.650 8.364 ( 0.000 -0.763 26.481) 26.492 9.881 ( 0.000 -5.395 -3.379) 6.366 10.930 ( 0.000 6.011 -9.052) 10.866 11.286 ( 0.000 -0.694 -11.916) 11.936 12.161 ( 0.000 8.052 -2.419) 8.407 12.858 ( 0.000 -2.708 54.089) 54.157 13.925 ( 0.000 -2.244 -19.586) 19.714 18.113 ( 0.000 -2.491 11.604) 11.869 18.556 ( 0.000 9.064 -3.562) 9.738 19.608 ( 0.000 -8.732 -17.097) 19.197 ======================= Grid point 263 (55/105) ======================= q-point: ( 0.25 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -0.234 -0.234 3.840) 3.854 1.882 ( 8.266 8.266 1.783) 11.824 2.319 ( -3.896 -3.896 -6.060) 8.190 3.060 ( 5.823 5.823 -11.280) 13.966 3.258 ( 6.672 6.672 -2.547) 9.774 3.549 ( 2.898 2.898 21.491) 21.878 3.632 ( 1.871 1.871 14.700) 14.937 3.948 ( -0.437 -0.437 -8.170) 8.194 4.270 ( 5.388 5.388 -9.307) 12.029 5.163 ( -2.005 -2.005 14.594) 14.867 5.175 ( 1.058 1.058 -16.902) 16.968 5.693 ( -5.645 -5.645 6.103) 10.049 5.827 ( -4.480 -4.480 3.354) 7.168 8.318 ( -0.151 -0.151 26.152) 26.153 8.339 ( 0.012 0.012 25.764) 25.764 9.855 ( -4.472 -4.472 -2.376) 6.756 11.091 ( 3.055 3.055 -10.084) 10.971 11.095 ( 3.235 3.235 -9.909) 10.914 12.145 ( 8.441 8.441 -2.204) 12.139 12.928 ( -5.121 -5.121 47.862) 48.407 13.992 ( -5.550 -5.550 -16.858) 18.595 18.118 ( -2.576 -2.576 11.199) 11.777 18.856 ( 3.379 3.379 -6.341) 7.940 19.260 ( -0.948 -0.948 -15.218) 15.277 ======================= Grid point 264 (56/105) ======================= q-point: ( 0.38 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 1.005 -8.002 2.416) 8.419 2.009 ( 3.131 8.225 -2.080) 9.044 2.264 ( -0.898 -1.720 -9.057) 9.263 3.154 ( 3.026 6.504 -11.344) 13.422 3.388 ( 5.012 5.659 -2.665) 8.015 3.552 ( -0.769 7.574 19.393) 20.834 3.741 ( 6.180 -1.283 12.169) 13.709 3.923 ( -1.905 -0.085 -5.195) 5.534 4.388 ( 5.012 2.475 -9.348) 10.892 5.104 ( -3.019 -3.716 28.394) 28.795 5.216 ( 3.090 0.796 -15.545) 15.870 5.508 ( -9.717 -5.515 -7.968) 13.723 5.795 ( -0.148 0.945 4.449) 4.551 8.311 ( -0.266 0.487 26.077) 26.083 8.343 ( 0.231 -0.747 26.241) 26.253 9.783 ( -2.263 -5.167 -1.559) 5.853 11.079 ( -0.542 6.892 -10.012) 12.166 11.218 ( 4.446 -0.915 -11.137) 12.026 12.307 ( 6.123 10.404 -3.027) 12.445 12.828 ( -3.876 -4.279 54.005) 54.313 13.901 ( -2.960 -3.306 -20.822) 21.289 18.077 ( -1.298 -2.191 11.576) 11.853 18.823 ( -3.857 10.658 -6.890) 13.264 19.321 ( 4.410 -11.244 -14.205) 18.646 ======================= Grid point 265 (57/105) ======================= q-point: (-0.50 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 -11.820 1.970) 11.983 2.031 ( -0.000 8.390 -2.534) 8.764 2.264 ( 0.000 -0.345 -11.468) 11.473 3.186 ( 0.000 6.670 -11.400) 13.208 3.444 ( 0.000 5.385 -3.116) 6.222 3.542 ( 0.000 7.833 19.982) 21.462 3.836 ( 0.000 -0.091 13.756) 13.757 3.878 ( 0.000 -0.770 -7.449) 7.489 4.446 ( 0.000 0.818 -9.436) 9.471 5.066 ( 0.000 -4.541 34.661) 34.957 5.301 ( 0.000 0.413 -12.093) 12.100 5.348 ( -0.000 -2.672 -17.163) 17.370 5.795 ( 0.000 1.214 4.994) 5.139 8.309 ( 0.000 0.603 25.987) 25.994 8.346 ( 0.000 -0.887 26.481) 26.496 9.759 ( 0.000 -5.426 -1.368) 5.596 11.073 ( 0.000 6.830 -10.014) 12.121 11.267 ( 0.000 -0.989 -11.743) 11.784 12.375 ( 0.000 11.296 -3.837) 11.930 12.784 ( 0.000 -4.049 56.817) 56.962 13.870 ( 0.000 -2.674 -22.236) 22.396 18.063 ( 0.000 -2.103 11.671) 11.859 18.775 ( 0.000 10.708 -6.643) 12.602 19.374 ( 0.000 -12.377 -14.189) 18.829 ======================= Grid point 273 (58/105) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -5.018 -5.018 3.518) 7.921 2.150 ( 4.267 4.267 -9.368) 11.143 2.236 ( -0.311 -0.311 -11.869) 11.877 3.264 ( 3.624 3.624 -10.235) 11.447 3.499 ( 4.334 4.334 -2.335) 6.559 3.712 ( 4.348 4.348 15.412) 16.593 3.723 ( 2.363 2.363 11.372) 11.853 3.907 ( -1.511 -1.511 -0.732) 2.259 4.433 ( 1.218 1.218 -5.391) 5.659 5.022 ( -3.043 -3.043 35.101) 35.364 5.240 ( 1.689 1.689 -17.274) 17.438 5.397 ( -5.081 -5.081 -16.912) 18.375 5.810 ( 0.472 0.472 4.926) 4.971 8.319 ( 0.185 0.185 26.415) 26.417 8.332 ( -0.262 -0.262 26.240) 26.242 9.699 ( -2.705 -2.705 -0.395) 3.846 11.199 ( 1.897 1.897 -11.074) 11.395 11.203 ( 1.775 1.775 -11.016) 11.299 12.504 ( 7.477 7.477 -3.655) 11.188 12.744 ( -3.310 -3.310 57.011) 57.203 13.844 ( -1.944 -1.944 -23.486) 23.646 18.041 ( -1.192 -1.192 11.740) 11.860 18.986 ( 2.479 2.479 -9.189) 9.835 19.135 ( -3.737 -3.737 -11.868) 12.992 ======================= Grid point 274 (59/105) ======================= q-point: (-0.50 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.000 -7.573 4.087) 8.605 2.181 ( -0.000 5.312 -11.288) 12.475 2.248 ( 0.000 -0.798 -14.035) 14.058 3.302 ( 0.000 3.928 -9.756) 10.517 3.548 ( 0.000 3.999 -2.449) 4.689 3.710 ( 0.000 7.428 13.687) 15.573 3.834 ( -0.000 -0.102 13.312) 13.312 3.859 ( 0.000 -0.974 -1.095) 1.465 4.440 ( 0.000 -1.777 -0.539) 1.857 4.992 ( 0.000 -1.489 31.766) 31.801 5.298 ( 0.000 -0.876 -18.069) 18.090 5.300 ( -0.000 -1.672 -17.222) 17.303 5.815 ( 0.000 0.651 5.157) 5.198 8.320 ( -0.000 0.430 26.321) 26.324 8.330 ( 0.000 -0.517 26.466) 26.471 9.670 ( 0.000 -2.878 -0.075) 2.879 11.194 ( 0.000 4.283 -11.008) 11.812 11.248 ( 0.000 -0.706 -11.586) 11.607 12.589 ( 0.000 7.997 -5.037) 9.451 12.705 ( 0.000 -3.047 59.412) 59.490 13.823 ( 0.000 -1.615 -24.451) 24.504 18.028 ( 0.000 -1.175 11.786) 11.844 18.967 ( 0.000 6.848 -9.463) 11.681 19.139 ( 0.000 -8.823 -11.557) 14.540 ======================= Grid point 287 (60/105) ======================= q-point: (-0.50 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 0.000 5.003) 5.003 2.239 ( 0.000 0.000 -14.863) 14.863 2.239 ( 0.000 0.000 -14.863) 14.863 3.344 ( 0.000 0.000 -9.101) 9.101 3.593 ( 0.000 0.000 -2.320) 2.320 3.816 ( 0.000 0.000 -1.025) 1.025 3.833 ( 0.000 0.000 13.120) 13.120 3.833 ( 0.000 0.000 13.120) 13.120 4.406 ( 0.000 0.000 7.548) 7.548 4.988 ( 0.000 0.000 23.809) 23.809 5.282 ( 0.000 0.000 -17.307) 17.307 5.282 ( 0.000 0.000 -17.307) 17.307 5.822 ( 0.000 0.000 5.256) 5.256 8.325 ( 0.000 0.000 26.457) 26.457 8.325 ( 0.000 0.000 26.457) 26.457 9.640 ( 0.000 0.000 0.298) 0.298 11.240 ( 0.000 0.000 -11.523) 11.523 11.240 ( 0.000 0.000 -11.523) 11.523 12.671 ( 0.000 0.000 60.515) 60.515 12.678 ( 0.000 0.000 -5.479) 5.479 13.806 ( 0.000 0.000 -25.254) 25.254 18.016 ( 0.000 0.000 11.820) 11.820 19.041 ( 0.000 0.000 -10.541) 10.541 19.041 ( 0.000 0.000 -10.541) 10.541 ======================= Grid point 324 (61/105) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 0.000 8.267) 8.267 1.562 ( -0.000 -0.000 8.267) 8.267 2.490 ( 0.000 0.000 -9.474) 9.474 2.490 ( 0.000 0.000 -9.474) 9.474 2.788 ( 0.000 0.000 -1.487) 1.487 3.713 ( 0.000 0.000 -5.777) 5.777 3.713 ( 0.000 0.000 -5.777) 5.777 3.848 ( 0.000 0.000 12.812) 12.812 4.266 ( 0.000 0.000 31.389) 31.389 4.849 ( 0.000 0.000 -14.691) 14.691 4.849 ( -0.000 -0.000 -14.691) 14.691 5.830 ( 0.000 0.000 5.352) 5.352 6.921 ( 0.000 0.000 18.292) 18.292 8.819 ( 0.000 0.000 22.446) 22.446 8.819 ( 0.000 0.000 22.446) 22.446 10.012 ( 0.000 0.000 -5.819) 5.819 10.691 ( 0.000 -0.000 -10.714) 10.714 10.691 ( 0.000 0.000 -10.714) 10.714 11.746 ( -0.000 -0.000 -1.049) 1.049 13.372 ( 0.000 0.000 -5.483) 5.483 14.826 ( 0.000 0.000 27.375) 27.375 18.490 ( 0.000 0.000 -12.736) 12.736 18.613 ( 0.000 -0.000 -2.986) 2.986 18.613 ( 0.000 0.000 -2.986) 2.986 ======================= Grid point 325 (62/105) ======================= q-point: ( 0.12 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 3.251 0.000 7.702) 8.360 1.614 ( 4.550 0.000 7.651) 8.901 2.451 ( -3.338 0.000 -8.116) 8.775 2.520 ( 2.584 0.000 -10.599) 10.909 2.862 ( 6.350 0.000 -2.274) 6.744 3.703 ( -0.914 0.000 -5.858) 5.929 3.731 ( 1.561 0.000 -3.265) 3.619 3.863 ( 1.378 0.000 12.186) 12.264 4.277 ( 1.246 0.000 28.075) 28.102 4.843 ( -0.612 0.000 -14.643) 14.655 4.888 ( 3.432 0.000 -14.657) 15.054 5.835 ( 0.445 0.000 5.281) 5.299 6.808 ( -10.216 0.000 19.689) 22.182 8.815 ( -0.357 0.000 22.490) 22.493 8.834 ( 1.316 0.000 22.732) 22.770 9.979 ( -2.743 0.000 -5.202) 5.881 10.686 ( -0.502 0.000 -10.727) 10.739 10.750 ( 4.993 0.000 -11.544) 12.578 11.789 ( 3.838 0.000 -1.132) 4.001 13.353 ( -1.771 0.000 -7.024) 7.244 14.726 ( -8.610 0.000 31.616) 32.768 18.383 ( -5.178 0.000 -6.436) 8.261 18.582 ( -2.813 0.000 -2.895) 4.036 18.809 ( 12.833 0.000 -10.114) 16.339 ======================= Grid point 326 (63/105) ======================= q-point: ( 0.25 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 5.943 0.000 6.059) 8.487 1.730 ( 5.862 0.000 6.165) 8.507 2.361 ( -5.183 0.000 -5.836) 7.805 2.585 ( 3.303 0.000 -12.537) 12.965 3.020 ( 7.922 0.000 -2.924) 8.445 3.677 ( -1.388 0.000 -6.074) 6.230 3.763 ( 1.046 0.000 4.753) 4.867 3.913 ( 3.651 0.000 7.986) 8.781 4.318 ( 2.329 0.000 19.637) 19.774 4.826 ( -0.869 0.000 -14.539) 14.565 4.976 ( 4.446 0.000 -14.412) 15.082 5.847 ( 0.610 0.000 5.119) 5.155 6.531 ( -14.931 0.000 23.764) 28.066 8.806 ( -0.477 0.000 22.596) 22.601 8.866 ( 1.524 0.000 23.471) 23.520 9.918 ( -2.724 0.000 -4.328) 5.113 10.673 ( -0.619 0.000 -10.753) 10.770 10.871 ( 5.889 0.000 -13.069) 14.335 11.891 ( 5.405 0.000 -1.338) 5.568 13.305 ( -2.537 0.000 -10.605) 10.904 14.522 ( -9.504 0.000 39.952) 41.067 18.300 ( -2.915 0.000 -4.136) 5.060 18.506 ( -4.068 0.000 -2.669) 4.865 19.079 ( 11.976 0.000 -13.471) 18.025 ======================= Grid point 327 (64/105) ======================= q-point: ( 0.38 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 6.702 0.000 3.654) 7.633 1.836 ( 3.785 0.000 4.608) 5.963 2.240 ( -5.927 0.000 -3.249) 6.759 2.646 ( 2.253 0.000 -13.643) 13.828 3.166 ( 5.337 0.000 -3.127) 6.185 3.649 ( -1.131 0.000 -6.330) 6.430 3.771 ( -0.073 0.000 11.220) 11.221 4.012 ( 5.060 0.000 5.359) 7.370 4.355 ( 0.866 0.000 8.497) 8.541 4.810 ( -0.620 0.000 -14.455) 14.468 5.058 ( 3.076 0.000 -13.612) 13.955 5.858 ( 0.419 0.000 4.971) 4.989 6.239 ( -11.315 0.000 29.694) 31.777 8.797 ( -0.319 0.000 22.700) 22.703 8.893 ( 0.925 0.000 24.227) 24.245 9.873 ( -1.475 0.000 -3.939) 4.206 10.662 ( -0.390 0.000 -10.764) 10.771 10.975 ( 3.679 0.000 -14.251) 14.719 11.993 ( 3.828 0.000 -1.557) 4.132 13.257 ( -1.793 0.000 -13.888) 14.003 14.362 ( -5.336 0.000 46.249) 46.556 18.256 ( -1.358 0.000 -3.205) 3.480 18.428 ( -2.945 0.000 -2.437) 3.822 19.282 ( 6.904 0.000 -14.658) 16.202 ======================= Grid point 328 (65/105) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 0.000 0.000 3.930) 3.930 1.927 ( 0.000 0.000 1.850) 1.850 2.155 ( 0.000 0.000 -1.413) 1.413 2.671 ( 0.000 0.000 -13.918) 13.918 3.225 ( 0.000 0.000 -3.151) 3.151 3.636 ( 0.000 0.000 -6.460) 6.460 3.769 ( 0.000 0.000 12.721) 12.721 4.077 ( 0.000 0.000 6.939) 6.939 4.359 ( 0.000 0.000 1.247) 1.247 4.803 ( 0.000 0.000 -14.425) 14.425 5.093 ( 0.000 0.000 -13.253) 13.253 5.863 ( 0.000 0.000 4.914) 4.914 6.111 ( -0.000 0.000 33.225) 33.225 8.794 ( 0.000 0.000 22.743) 22.743 8.903 ( 0.000 0.000 24.536) 24.536 9.857 ( 0.000 0.000 -3.865) 3.865 10.658 ( 0.000 0.000 -10.765) 10.765 11.015 ( 0.000 0.000 -14.683) 14.683 12.036 ( 0.000 0.000 -1.651) 1.651 13.237 ( 0.000 0.000 -15.138) 15.138 14.305 ( 0.000 0.000 48.382) 48.382 18.241 ( 0.000 0.000 -2.944) 2.944 18.396 ( 0.000 0.000 -2.338) 2.338 19.356 ( 0.000 0.000 -14.881) 14.881 ======================= Grid point 334 (66/105) ======================= q-point: ( 0.12 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.102 0.102 7.023) 7.024 1.706 ( 5.717 5.717 7.061) 10.734 2.390 ( -4.122 -4.122 -7.607) 9.583 2.583 ( 4.166 4.166 -11.272) 12.719 2.927 ( 5.715 5.715 -2.391) 8.429 3.717 ( 0.333 0.333 -2.357) 2.404 3.730 ( 0.755 0.755 -5.305) 5.412 3.877 ( 1.260 1.260 11.918) 12.051 4.287 ( 1.070 1.070 25.386) 25.431 4.846 ( -0.004 -0.004 -14.115) 14.115 4.915 ( 2.613 2.613 -15.178) 15.622 5.841 ( 0.507 0.507 5.225) 5.274 6.702 ( -9.575 -9.575 20.963) 24.957 8.828 ( 0.288 0.288 22.897) 22.901 8.830 ( 0.459 0.459 22.687) 22.696 9.944 ( -2.876 -2.876 -4.511) 6.074 10.741 ( 2.197 2.197 -11.627) 12.034 10.747 ( 2.291 2.291 -11.492) 11.940 11.836 ( 4.285 4.285 -1.282) 6.194 13.334 ( -1.677 -1.677 -8.414) 8.742 14.640 ( -7.389 -7.389 35.057) 36.582 18.324 ( -3.616 -3.616 -4.425) 6.763 18.648 ( 1.547 1.547 -3.739) 4.331 18.844 ( 5.617 5.617 -11.736) 14.172 ======================= Grid point 335 (67/105) ======================= q-point: ( 0.25 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 3.467 -4.191 5.656) 7.847 1.829 ( 5.456 5.249 5.079) 9.117 2.294 ( -4.921 -4.852 -6.289) 9.344 2.672 ( 4.035 6.468 -12.073) 14.278 3.075 ( 7.590 4.888 -2.681) 9.418 3.701 ( -1.117 2.211 -4.183) 4.862 3.766 ( 1.678 0.186 2.077) 2.677 3.920 ( 3.129 0.667 8.786) 9.351 4.322 ( 2.037 0.619 18.146) 18.271 4.842 ( -0.260 1.209 -13.881) 13.936 4.985 ( 3.582 0.908 -15.223) 15.665 5.854 ( 0.702 0.651 5.117) 5.206 6.442 ( -13.996 -8.011 24.760) 29.549 8.817 ( -0.581 0.991 22.944) 22.973 8.859 ( 1.461 -0.596 23.512) 23.565 9.879 ( -2.895 -3.181 -3.482) 5.534 10.731 ( -0.646 4.957 -11.582) 12.614 10.865 ( 5.868 -0.526 -13.066) 14.333 11.951 ( 6.051 5.378 -1.646) 8.261 13.289 ( -2.391 -1.434 -11.637) 11.967 14.462 ( -8.420 -5.223 41.993) 43.147 18.260 ( -2.424 -2.618 -3.055) 4.697 18.602 ( -4.172 7.337 -4.301) 9.473 19.034 ( 10.145 -3.818 -12.996) 16.923 ======================= Grid point 336 (68/105) ======================= q-point: ( 0.38 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 4.517 -7.804 4.198) 9.947 1.918 ( 2.805 3.272 2.413) 4.940 2.192 ( -4.354 -3.736 -4.469) 7.272 2.744 ( 2.605 7.807 -12.043) 14.586 3.215 ( 5.171 4.420 -2.915) 7.401 3.678 ( -0.970 2.671 -5.217) 5.941 3.786 ( 0.284 1.218 8.945) 9.032 4.009 ( 4.769 -0.222 5.612) 7.368 4.353 ( 0.577 0.074 8.179) 8.200 4.838 ( -0.053 2.365 -14.544) 14.735 5.049 ( 2.303 -0.763 -13.909) 14.119 5.868 ( 0.531 0.823 5.016) 5.111 6.170 ( -10.542 -6.262 30.323) 32.708 8.807 ( -0.359 0.879 23.030) 23.049 8.885 ( 0.904 -0.678 24.277) 24.304 9.831 ( -1.576 -3.448 -2.974) 4.819 10.719 ( -0.430 4.888 -11.570) 12.568 10.969 ( 3.663 -0.568 -14.228) 14.703 12.065 ( 4.298 6.498 -2.010) 8.046 13.244 ( -1.690 -1.181 -14.610) 14.754 14.318 ( -4.877 -3.867 47.418) 47.825 18.222 ( -1.229 -2.255 -2.453) 3.551 18.517 ( -3.343 7.122 -4.010) 8.831 19.214 ( 6.313 -6.170 -13.763) 16.351 ======================= Grid point 337 (69/105) ======================= q-point: (-0.50 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.000 -9.699 3.673) 10.371 1.945 ( 0.000 1.475 0.534) 1.568 2.139 ( -0.000 -1.720 -3.070) 3.519 2.773 ( 0.000 8.251 -11.871) 14.456 3.272 ( 0.000 4.247 -2.990) 5.195 3.667 ( 0.000 2.841 -5.560) 6.244 3.787 ( 0.000 1.551 10.682) 10.794 4.072 ( 0.000 -0.487 6.647) 6.665 4.354 ( 0.000 -0.221 1.776) 1.790 4.838 ( 0.000 2.936 -15.375) 15.653 5.074 ( 0.000 -1.619 -12.822) 12.924 5.874 ( 0.000 0.981 4.807) 4.906 6.051 ( -0.000 -5.458 33.705) 34.144 8.803 ( 0.000 0.852 23.055) 23.071 8.895 ( 0.000 -0.700 24.594) 24.604 9.815 ( 0.000 -3.546 -2.863) 4.558 10.715 ( 0.000 4.847 -11.560) 12.535 11.009 ( 0.000 -0.585 -14.649) 14.661 12.113 ( 0.000 6.973 -2.160) 7.300 13.225 ( 0.000 -1.078 -15.754) 15.791 14.266 ( 0.000 -3.484 49.307) 49.430 18.209 ( 0.000 -2.169 -2.281) 3.148 18.479 ( 0.000 6.750 -3.818) 7.755 19.282 ( 0.000 -6.711 -13.968) 15.497 ======================= Grid point 344 (70/105) ======================= q-point: ( 0.25 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -1.778 -1.778 4.766) 5.389 1.926 ( 3.782 3.782 2.408) 5.866 2.189 ( -4.760 -4.760 -6.016) 9.028 2.810 ( 6.205 6.205 -11.577) 14.527 3.205 ( 6.836 6.836 -2.417) 9.966 3.761 ( 2.054 2.054 1.189) 3.139 3.766 ( 0.816 0.816 -3.196) 3.398 3.943 ( 1.729 1.729 8.602) 8.943 4.346 ( 1.401 1.401 13.542) 13.686 4.867 ( 1.153 1.153 -12.553) 12.658 5.011 ( 1.352 1.352 -16.698) 16.807 5.871 ( 0.859 0.859 5.246) 5.384 6.226 ( -11.568 -11.568 27.755) 32.218 8.838 ( 0.220 0.220 23.937) 23.939 8.849 ( 0.362 0.362 23.405) 23.411 9.807 ( -3.284 -3.284 -2.124) 5.106 10.850 ( 2.607 2.607 -13.250) 13.753 10.853 ( 2.476 2.476 -12.842) 13.311 12.094 ( 7.626 7.626 -2.371) 11.042 13.251 ( -2.025 -2.025 -14.036) 14.325 14.332 ( -6.405 -6.405 46.347) 47.223 18.211 ( -1.990 -1.990 -2.235) 3.594 18.729 ( 2.087 2.087 -5.702) 6.421 18.972 ( 0.283 0.283 -12.333) 12.339 ======================= Grid point 345 (71/105) ======================= q-point: ( 0.38 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 0.199 -7.583 3.940) 8.548 1.977 ( 0.893 2.250 -0.638) 2.504 2.110 ( -2.406 -3.769 -5.215) 6.870 2.918 ( 3.728 7.874 -10.577) 13.703 3.333 ( 4.748 6.208 -2.488) 8.202 3.753 ( -0.567 3.729 -3.770) 5.334 3.816 ( 1.431 2.039 5.000) 5.586 4.003 ( 3.850 -0.260 5.905) 7.054 4.363 ( -0.083 0.604 6.020) 6.051 4.891 ( 1.097 2.396 -13.384) 13.641 5.031 ( 0.403 -0.958 -15.139) 15.175 5.887 ( 0.613 0.772 6.111) 6.190 6.005 ( -8.391 -8.514 31.314) 33.518 8.830 ( -0.389 1.183 23.820) 23.852 8.869 ( 0.818 -0.784 24.339) 24.366 9.752 ( -1.818 -3.636 -1.348) 4.283 10.837 ( -0.507 5.723 -12.988) 14.202 10.954 ( 3.617 -0.799 -14.144) 14.621 12.239 ( 5.446 9.239 -3.067) 11.154 13.212 ( -1.432 -1.649 -16.298) 16.444 14.219 ( -3.990 -5.063 50.048) 50.462 18.178 ( -1.082 -1.813 -1.861) 2.814 18.684 ( -3.645 7.984 -6.348) 10.832 19.049 ( 4.474 -8.660 -11.722) 15.245 ======================= Grid point 346 (72/105) ======================= q-point: (-0.50 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 -10.379 3.597) 10.985 1.979 ( 0.000 1.561 -2.257) 2.744 2.089 ( -0.000 -2.791 -4.514) 5.307 2.958 ( 0.000 8.436 -10.051) 13.122 3.385 ( 0.000 5.967 -2.578) 6.500 3.746 ( 0.000 3.966 -4.371) 5.902 3.829 ( 0.000 2.810 6.937) 7.485 4.058 ( 0.000 -0.777 5.912) 5.963 4.355 ( 0.000 0.034 0.982) 0.983 4.905 ( 0.000 3.042 -15.918) 16.206 5.033 ( 0.000 -2.133 -11.920) 12.109 5.898 ( 0.000 1.188 4.676) 4.825 5.907 ( -0.000 -7.480 34.991) 35.781 8.826 ( 0.000 1.192 23.785) 23.815 8.878 ( 0.000 -0.842 24.696) 24.710 9.733 ( 0.000 -3.772 -1.144) 3.941 10.832 ( 0.000 5.683 -12.955) 14.146 10.993 ( 0.000 -0.826 -14.542) 14.565 12.300 ( 0.000 9.925 -3.345) 10.473 13.197 ( 0.000 -1.495 -17.198) 17.262 14.176 ( 0.000 -4.667 51.427) 51.639 18.167 ( 0.000 -1.767 -1.752) 2.489 18.640 ( 0.000 7.847 -6.172) 9.983 19.101 ( 0.000 -9.699 -11.814) 15.285 ======================= Grid point 354 (73/105) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -4.432 -4.432 3.968) 7.418 2.009 ( 0.549 0.549 -3.323) 3.412 2.046 ( -1.840 -1.840 -5.550) 6.130 3.052 ( 4.600 4.600 -9.605) 11.600 3.450 ( 4.369 4.369 -2.293) 6.590 3.789 ( 0.294 0.294 -1.341) 1.404 3.897 ( 4.202 4.202 1.632) 6.163 4.008 ( 1.220 1.220 5.552) 5.814 4.358 ( -1.323 -1.323 0.305) 1.895 4.935 ( 1.738 1.738 -11.211) 11.477 5.009 ( -1.075 -1.075 -15.058) 15.135 5.832 ( -5.550 -5.550 34.289) 35.176 5.914 ( 0.248 0.248 5.541) 5.552 8.850 ( 0.307 0.307 24.612) 24.615 8.857 ( 0.043 0.043 24.324) 24.324 9.691 ( -2.048 -2.048 -0.336) 2.916 10.939 ( 1.493 1.493 -13.925) 14.084 10.939 ( 1.508 1.508 -14.139) 14.299 12.415 ( 6.620 6.620 -4.078) 10.212 13.181 ( -1.157 -1.157 -17.922) 17.996 14.126 ( -3.358 -3.358 52.467) 52.681 18.148 ( -1.021 -1.021 -1.551) 2.120 18.806 ( 1.411 1.411 -7.887) 8.135 18.905 ( -2.577 -2.577 -10.060) 10.700 ======================= Grid point 355 (74/105) ======================= q-point: (-0.50 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 -6.452 4.054) 7.620 2.005 ( 0.000 0.843 -4.725) 4.799 2.036 ( 0.000 -1.999 -5.357) 5.718 3.102 ( 0.000 4.879 -9.188) 10.403 3.498 ( 0.000 4.234 -2.286) 4.811 3.791 ( 0.000 0.600 -1.328) 1.457 3.937 ( 0.000 6.748 2.843) 7.323 4.042 ( -0.000 -0.635 5.120) 5.159 4.331 ( 0.000 -2.613 -4.239) 4.980 4.957 ( 0.000 1.847 -13.149) 13.278 4.994 ( -0.000 -1.434 -11.153) 11.245 5.770 ( -0.000 -4.918 36.000) 36.334 5.919 ( 0.000 0.728 4.668) 4.724 8.848 ( 0.000 0.836 24.485) 24.499 8.863 ( 0.000 -0.507 24.754) 24.759 9.669 ( 0.000 -2.139 -0.045) 2.140 10.932 ( 0.000 3.545 -13.978) 14.421 10.977 ( 0.000 -0.586 -14.407) 14.418 12.489 ( 0.000 7.116 -4.483) 8.410 13.169 ( 0.000 -1.037 -18.582) 18.611 14.089 ( 0.000 -3.159 53.424) 53.517 18.137 ( 0.000 -1.005 -1.451) 1.765 18.781 ( 0.000 5.062 -8.119) 9.568 18.915 ( 0.000 -7.040 -9.716) 11.999 ======================= Grid point 368 (75/105) ======================= q-point: (-0.50 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 0.000 4.369) 4.369 2.013 ( -0.000 -0.000 -5.701) 5.701 2.013 ( 0.000 0.000 -5.701) 5.701 3.154 ( 0.000 0.000 -8.865) 8.865 3.545 ( 0.000 0.000 -2.222) 2.222 3.795 ( 0.000 0.000 -0.975) 0.975 4.035 ( 0.000 0.000 4.772) 4.772 4.035 ( 0.000 0.000 4.772) 4.772 4.280 ( 0.000 0.000 -9.883) 9.883 4.978 ( 0.000 0.000 -10.862) 10.862 4.978 ( 0.000 0.000 -10.862) 10.862 5.717 ( -0.000 -0.000 36.100) 36.100 5.927 ( 0.000 0.000 4.689) 4.689 8.857 ( 0.000 0.000 24.768) 24.768 8.857 ( 0.000 0.000 24.768) 24.768 9.646 ( 0.000 0.000 0.280) 0.280 10.971 ( 0.000 0.000 -14.345) 14.345 10.971 ( 0.000 0.000 -14.345) 14.345 12.568 ( 0.000 0.000 -4.944) 4.944 13.157 ( 0.000 0.000 -19.139) 19.139 14.055 ( 0.000 0.000 54.225) 54.225 18.126 ( 0.000 0.000 -1.346) 1.346 18.837 ( 0.000 0.000 -8.861) 8.861 18.837 ( 0.000 0.000 -8.861) 8.861 ======================= Grid point 405 (76/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.000 -0.000 0.613) 0.613 1.650 ( 0.000 0.000 0.613) 0.613 2.290 ( 0.000 -0.000 -8.667) 8.667 2.290 ( -0.000 0.000 -8.667) 8.667 2.761 ( -0.000 0.000 -1.071) 1.071 3.724 ( 0.000 0.000 6.305) 6.305 3.724 ( 0.000 0.000 6.305) 6.305 4.070 ( 0.000 0.000 8.319) 8.319 4.543 ( 0.000 0.000 -14.955) 14.955 4.543 ( 0.000 0.000 -14.955) 14.955 4.803 ( 0.000 0.000 20.194) 20.194 5.925 ( 0.000 0.000 3.642) 3.642 7.206 ( -0.000 -0.000 9.559) 9.559 9.249 ( 0.000 0.000 18.770) 18.770 9.249 ( 0.000 0.000 18.770) 18.770 9.908 ( 0.000 0.000 -4.079) 4.079 10.455 ( 0.000 0.000 -11.848) 11.848 10.455 ( 0.000 0.000 -11.848) 11.848 11.727 ( -0.000 -0.000 -0.753) 0.753 13.159 ( 0.000 0.000 -11.340) 11.340 15.561 ( 0.000 0.000 38.725) 38.725 18.143 ( 0.000 0.000 -20.278) 20.278 18.560 ( 0.000 0.000 -2.078) 2.078 18.560 ( -0.000 -0.000 -2.078) 2.078 ======================= Grid point 406 (77/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 2.166 0.000 0.089) 2.167 1.716 ( 5.776 0.000 2.287) 6.212 2.272 ( -1.680 0.000 -7.966) 8.141 2.310 ( 1.809 0.000 -8.707) 8.893 2.825 ( 5.690 0.000 -1.339) 5.845 3.714 ( -0.877 0.000 6.409) 6.468 3.741 ( 1.580 0.000 4.879) 5.129 4.073 ( 0.141 0.000 7.212) 7.213 4.537 ( -0.549 0.000 -14.935) 14.945 4.588 ( 4.163 0.000 -13.730) 14.347 4.773 ( -2.717 0.000 18.731) 18.927 5.929 ( 0.339 0.000 3.599) 3.615 7.128 ( -7.053 0.000 11.196) 13.233 9.246 ( -0.262 0.000 18.834) 18.836 9.272 ( 2.018 0.000 19.248) 19.354 9.886 ( -1.869 0.000 -3.626) 4.079 10.448 ( -0.552 0.000 -11.895) 11.908 10.495 ( 3.501 0.000 -12.746) 13.218 11.768 ( 3.704 0.000 -0.810) 3.791 13.117 ( -3.725 0.000 -11.884) 12.454 15.518 ( -3.721 0.000 40.218) 40.390 18.117 ( -1.928 0.000 -18.381) 18.482 18.530 ( -2.665 0.000 -2.015) 3.341 18.658 ( 8.300 0.000 -4.651) 9.514 ======================= Grid point 407 (78/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 3.701 0.000 -1.615) 4.038 1.862 ( 7.271 0.000 6.007) 9.431 2.224 ( -2.766 0.000 -6.148) 6.742 2.360 ( 2.691 0.000 -8.729) 9.134 2.972 ( 7.547 0.000 -1.735) 7.744 3.690 ( -1.328 0.000 6.679) 6.809 3.789 ( 3.007 0.000 1.889) 3.551 4.069 ( -0.441 0.000 3.976) 4.001 4.522 ( -0.796 0.000 -14.896) 14.918 4.653 ( -2.786 0.000 0.211) 2.794 4.747 ( 4.558 0.000 4.142) 6.159 5.938 ( 0.470 0.000 3.498) 3.529 6.941 ( -9.776 0.000 15.249) 18.113 9.239 ( -0.347 0.000 18.981) 18.984 9.323 ( 2.527 0.000 20.379) 20.535 9.841 ( -2.115 0.000 -2.933) 3.616 10.435 ( -0.676 0.000 -11.999) 12.018 10.582 ( 4.357 0.000 -14.476) 15.117 11.867 ( 5.205 0.000 -0.954) 5.291 13.022 ( -4.882 0.000 -13.048) 13.932 15.426 ( -4.526 0.000 43.025) 43.263 18.078 ( -1.636 0.000 -16.488) 16.569 18.458 ( -3.852 0.000 -1.860) 4.278 18.858 ( 9.755 0.000 -7.731) 12.447 ======================= Grid point 408 (79/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 3.525 0.000 -4.526) 5.737 1.991 ( 4.557 0.000 9.389) 10.436 2.163 ( -2.768 0.000 -3.345) 4.342 2.412 ( 2.040 0.000 -8.716) 8.951 3.112 ( 5.144 0.000 -2.022) 5.527 3.664 ( -1.052 0.000 7.013) 7.091 3.858 ( 3.026 0.000 0.366) 3.048 4.065 ( 0.287 0.000 -1.463) 1.491 4.507 ( -0.581 0.000 -14.870) 14.882 4.544 ( -5.497 0.000 6.677) 8.649 4.873 ( 5.233 0.000 -2.469) 5.786 5.946 ( 0.327 0.000 3.402) 3.418 6.757 ( -6.849 0.000 19.476) 20.645 9.233 ( -0.231 0.000 19.120) 19.121 9.368 ( 1.616 0.000 21.458) 21.519 9.804 ( -1.281 0.000 -2.577) 2.878 10.423 ( -0.419 0.000 -12.086) 12.093 10.661 ( 2.817 0.000 -15.819) 16.068 11.965 ( 3.677 0.000 -1.105) 3.840 12.933 ( -3.200 0.000 -14.062) 14.422 15.346 ( -2.812 0.000 44.971) 45.059 18.051 ( -0.870 0.000 -15.619) 15.643 18.385 ( -2.787 0.000 -1.700) 3.265 19.032 ( 6.121 0.000 -9.335) 11.163 ======================= Grid point 409 (80/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.000 0.000 -6.789) 6.789 2.040 ( 0.000 0.000 10.702) 10.702 2.128 ( 0.000 0.000 -1.163) 1.163 2.435 ( 0.000 0.000 -8.714) 8.714 3.169 ( 0.000 0.000 -2.159) 2.159 3.652 ( 0.000 0.000 7.196) 7.196 3.893 ( -0.000 0.000 1.356) 1.356 4.075 ( 0.000 0.000 -6.616) 6.616 4.475 ( 0.000 0.000 7.671) 7.671 4.500 ( 0.000 0.000 -14.864) 14.864 4.932 ( 0.000 0.000 -2.304) 2.304 5.950 ( 0.000 0.000 3.364) 3.364 6.681 ( -0.000 0.000 21.286) 21.286 9.230 ( 0.000 0.000 19.175) 19.175 9.386 ( 0.000 0.000 21.887) 21.887 9.791 ( 0.000 0.000 -2.493) 2.493 10.418 ( 0.000 0.000 -12.117) 12.117 10.692 ( 0.000 0.000 -16.296) 16.296 12.006 ( 0.000 0.000 -1.170) 1.170 12.898 ( 0.000 0.000 -14.451) 14.451 15.316 ( 0.000 0.000 45.581) 45.581 18.042 ( 0.000 0.000 -15.368) 15.368 18.354 ( 0.000 0.000 -1.632) 1.632 19.098 ( 0.000 0.000 -9.794) 9.794 ======================= Grid point 415 (81/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.347 0.347 2.261) 2.313 1.790 ( 5.290 5.290 1.058) 7.556 2.224 ( -2.905 -2.905 -7.477) 8.531 2.369 ( 3.923 3.923 -8.410) 10.075 2.887 ( 5.467 5.467 -1.471) 7.870 3.716 ( -0.132 -0.132 4.045) 4.049 3.748 ( 0.943 0.943 5.995) 6.141 4.073 ( -0.146 -0.146 5.892) 5.896 4.575 ( 1.656 1.656 -11.484) 11.720 4.587 ( 1.717 1.717 -16.047) 16.230 4.746 ( -2.426 -2.426 17.505) 17.839 5.933 ( 0.411 0.411 3.555) 3.602 7.053 ( -6.658 -6.658 12.699) 15.809 9.266 ( 0.766 0.766 19.175) 19.205 9.270 ( 0.818 0.818 19.469) 19.504 9.863 ( -1.907 -1.907 -3.139) 4.139 10.485 ( 1.379 1.379 -12.815) 12.962 10.492 ( 1.579 1.579 -12.763) 12.957 11.813 ( 4.049 4.049 -0.908) 5.798 13.079 ( -3.397 -3.397 -12.372) 13.272 15.480 ( -3.387 -3.387 41.443) 41.719 18.096 ( -1.652 -1.652 -17.066) 17.225 18.581 ( 0.926 0.926 -2.612) 2.922 18.661 ( 3.526 3.526 -5.789) 7.641 ======================= Grid point 416 (82/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 2.817 -3.023 2.555) 4.858 1.901 ( 4.517 3.205 1.999) 5.888 2.163 ( -2.625 -3.908 -5.507) 7.245 2.459 ( 4.375 7.146 -7.820) 11.461 3.029 ( 7.326 5.056 -1.711) 9.064 3.704 ( -0.950 1.171 4.473) 4.720 3.787 ( 2.707 -0.191 2.841) 3.929 4.064 ( -0.685 -0.624 2.567) 2.729 4.561 ( -1.370 3.140 -14.331) 14.735 4.632 ( -2.738 -1.492 1.199) 3.341 4.739 ( 5.082 -0.686 2.608) 5.753 5.944 ( 0.578 0.587 3.454) 3.551 6.877 ( -9.226 -5.720 16.408) 19.674 9.259 ( -0.441 1.763 19.472) 19.557 9.317 ( 2.460 -0.495 20.467) 20.620 9.818 ( -2.175 -2.008 -2.374) 3.794 10.475 ( -0.673 3.488 -12.881) 13.362 10.576 ( 4.346 -0.532 -14.500) 15.147 11.921 ( 5.714 4.905 -1.147) 7.618 12.991 ( -4.488 -2.683 -13.435) 14.417 15.395 ( -4.212 -2.774 43.793) 44.082 18.061 ( -1.506 -1.359 -15.613) 15.744 18.524 ( -4.123 5.549 -2.978) 7.528 18.819 ( 8.764 -3.397 -7.549) 12.056 ======================= Grid point 417 (83/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 4.337 -5.745 1.616) 7.377 1.941 ( -1.192 -0.943 -0.068) 1.522 2.133 ( 0.014 -2.277 0.293) 2.295 2.540 ( 3.034 9.407 -7.279) 12.275 3.165 ( 4.989 4.702 -1.913) 7.118 3.682 ( -0.902 1.667 5.490) 5.808 3.852 ( 2.970 -0.530 0.352) 3.037 4.055 ( 0.151 -0.937 -2.353) 2.537 4.498 ( -4.619 -2.144 -7.058) 8.703 4.571 ( -1.427 3.784 -1.515) 4.319 4.864 ( 5.145 -0.775 -2.212) 5.654 5.955 ( 0.411 0.773 3.354) 3.467 6.704 ( -6.453 -4.778 20.238) 21.772 9.251 ( -0.284 1.630 19.616) 19.686 9.362 ( 1.595 -0.572 21.532) 21.599 9.780 ( -1.324 -2.112 -1.957) 3.169 10.463 ( -0.433 3.475 -12.935) 13.401 10.655 ( 2.811 -0.551 -15.836) 16.093 12.029 ( 4.060 5.804 -1.391) 7.218 12.909 ( -2.975 -2.086 -14.378) 14.830 15.319 ( -2.668 -2.367 45.470) 45.610 18.036 ( -0.835 -1.247 -14.875) 14.950 18.443 ( -3.100 5.092 -2.771) 6.574 18.978 ( 5.669 -4.873 -8.812) 11.556 ======================= Grid point 418 (84/105) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -0.000 -12.049 4.155) 12.745 1.887 ( 0.000 2.358 -5.036) 5.560 2.140 ( -0.000 -1.209 3.774) 3.963 2.574 ( 0.000 10.178 -7.080) 12.399 3.220 ( 0.000 4.547 -2.016) 4.974 3.672 ( 0.000 1.801 5.840) 6.112 3.887 ( 0.000 -0.553 0.875) 1.036 4.064 ( 0.000 -1.024 -6.828) 6.904 4.435 ( 0.000 -2.958 -2.526) 3.890 4.558 ( 0.000 4.573 -5.418) 7.090 4.922 ( 0.000 -0.861 -1.983) 2.162 5.960 ( 0.000 0.856 3.310) 3.419 6.633 ( -0.000 -4.382 21.861) 22.296 9.248 ( 0.000 1.583 19.668) 19.731 9.379 ( -0.000 -0.589 21.957) 21.964 9.765 ( 0.000 -2.154 -1.852) 2.841 10.458 ( 0.000 3.459 -12.951) 13.405 10.685 ( 0.000 -0.557 -16.310) 16.319 12.074 ( 0.000 6.195 -1.492) 6.372 12.877 ( 0.000 -1.876 -14.745) 14.864 15.291 ( 0.000 -2.244 46.009) 46.064 18.027 ( 0.000 -1.224 -14.645) 14.696 18.409 ( 0.000 4.790 -2.662) 5.480 19.040 ( 0.000 -5.309 -9.205) 10.626 ======================= Grid point 425 (85/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -2.170 -2.170 4.059) 5.088 1.971 ( 2.651 2.651 1.603) 4.078 2.087 ( -2.874 -2.874 -3.584) 5.419 2.614 ( 7.062 7.062 -6.902) 12.140 3.161 ( 6.857 6.857 -1.700) 9.845 3.729 ( 0.740 0.740 0.536) 1.176 3.792 ( 1.226 1.226 3.746) 4.128 4.044 ( -1.109 -1.109 -0.388) 1.615 4.536 ( -4.768 -4.768 -6.760) 9.548 4.682 ( 3.188 3.188 -4.707) 6.518 4.737 ( 2.409 2.409 0.496) 3.443 5.960 ( 0.820 0.820 3.362) 3.556 6.726 ( -7.907 -7.907 19.224) 22.240 9.304 ( 0.910 0.910 20.294) 20.335 9.305 ( 0.799 0.799 20.945) 20.975 9.769 ( -2.320 -2.320 -1.446) 3.586 10.558 ( 1.870 1.870 -14.647) 14.884 10.567 ( 1.767 1.767 -14.456) 14.670 12.052 ( 6.967 6.967 -1.620) 9.985 12.922 ( -3.610 -3.610 -14.300) 15.184 15.324 ( -3.619 -3.619 45.340) 45.628 18.031 ( -1.351 -1.351 -14.547) 14.672 18.627 ( 1.160 1.160 -3.899) 4.230 18.762 ( 0.726 0.726 -7.664) 7.733 ======================= Grid point 426 (86/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.461 -7.975 3.416) 8.688 1.972 ( -1.912 2.551 -0.448) 3.220 2.076 ( 1.245 -2.955 2.282) 3.935 2.737 ( 4.324 8.601 -6.474) 11.601 3.288 ( 4.664 6.443 -1.730) 8.140 3.727 ( -0.490 2.394 1.565) 2.902 3.842 ( 2.837 -0.047 0.321) 2.856 4.028 ( -0.068 -1.471 -4.037) 4.297 4.419 ( -5.559 -5.095 -7.269) 10.474 4.688 ( -0.518 6.662 -2.430) 7.110 4.844 ( 4.910 -1.054 -1.612) 5.274 5.975 ( 0.584 1.041 3.275) 3.486 6.578 ( -5.505 -6.577 22.035) 23.646 9.294 ( -0.382 2.201 20.745) 20.865 9.347 ( 1.546 -0.711 21.671) 21.738 9.729 ( -1.427 -2.465 -0.891) 2.984 10.549 ( -0.459 4.310 -14.562) 15.193 10.641 ( 2.793 -0.727 -15.839) 16.100 12.185 ( 4.997 8.268 -2.094) 9.885 12.855 ( -2.454 -2.833 -15.096) 15.555 15.258 ( -2.391 -3.213 46.535) 46.707 18.008 ( -0.789 -1.283 -13.942) 14.023 18.570 ( -3.549 6.314 -4.359) 8.454 18.847 ( 4.344 -6.962 -7.582) 11.172 ======================= Grid point 427 (87/105) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.000 -10.753 2.913) 11.140 1.946 ( 0.000 2.884 -0.828) 3.000 2.093 ( -0.000 -2.806 4.446) 5.257 2.784 ( 0.000 9.056 -6.392) 11.084 3.340 ( 0.000 6.273 -1.759) 6.515 3.721 ( 0.000 2.672 2.155) 3.433 3.877 ( 0.000 -0.027 -0.166) 0.168 4.035 ( -0.000 -1.542 -7.304) 7.465 4.348 ( 0.000 -5.365 -7.099) 8.898 4.682 ( 0.000 6.735 -2.356) 7.136 4.899 ( 0.000 -1.182 -1.268) 1.734 5.982 ( 0.000 1.127 3.232) 3.423 6.517 ( -0.000 -6.019 23.192) 23.960 9.290 ( 0.000 2.157 20.783) 20.895 9.364 ( -0.000 -0.736 22.090) 22.103 9.713 ( 0.000 -2.525 -0.737) 2.631 10.544 ( 0.000 4.296 -14.549) 15.170 10.671 ( 0.000 -0.738 -16.304) 16.320 12.241 ( 0.000 8.831 -2.284) 9.121 12.828 ( 0.000 -2.546 -15.416) 15.625 15.231 ( 0.000 -3.089 46.946) 47.047 17.999 ( 0.000 -1.267 -13.740) 13.799 18.529 ( 0.000 6.074 -4.226) 7.400 18.896 ( 0.000 -7.733 -7.776) 10.967 ======================= Grid point 435 (88/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -4.615 -4.615 3.012) 7.189 2.019 ( 0.060 0.060 3.602) 3.603 2.020 ( -0.510 -0.510 2.612) 2.710 2.883 ( 4.947 4.947 -6.395) 9.479 3.408 ( 4.417 4.417 -1.637) 6.457 3.763 ( 0.671 0.671 -0.782) 1.229 3.870 ( 2.704 2.704 -1.693) 4.183 4.003 ( -0.629 -0.629 -5.745) 5.814 4.297 ( -6.039 -6.039 -9.119) 12.493 4.811 ( 2.544 2.544 -1.134) 3.772 4.832 ( 1.695 1.695 -1.031) 2.610 5.994 ( 0.709 0.709 3.233) 3.385 6.455 ( -4.550 -4.550 23.732) 24.589 9.334 ( 0.538 0.538 21.946) 21.959 9.335 ( 0.515 0.515 21.607) 21.619 9.685 ( -1.530 -1.530 -0.215) 2.175 10.626 ( 1.213 1.213 -15.859) 15.952 10.628 ( 1.081 1.081 -15.756) 15.830 12.342 ( 5.947 5.947 -2.811) 8.867 12.802 ( -1.946 -1.946 -15.766) 16.005 15.198 ( -2.198 -2.198 47.434) 47.536 17.986 ( -0.762 -0.762 -13.390) 13.433 18.668 ( 0.717 0.717 -5.186) 5.284 18.730 ( -1.649 -1.649 -6.606) 7.005 ======================= Grid point 436 (89/105) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -6.262 2.860) 6.884 1.996 ( 0.000 1.680 3.252) 3.661 2.037 ( 0.000 -2.122 4.754) 5.206 2.936 ( 0.000 5.110 -6.446) 8.225 3.457 ( 0.000 4.337 -1.623) 4.631 3.767 ( 0.000 1.254 -0.606) 1.393 3.910 ( 0.000 3.666 -3.269) 4.912 4.005 ( -0.000 -1.183 -7.723) 7.813 4.215 ( 0.000 -7.018 -8.859) 11.303 4.813 ( 0.000 4.988 -0.832) 5.057 4.877 ( 0.000 -0.822 -0.626) 1.033 6.002 ( 0.000 0.744 3.219) 3.304 6.405 ( -0.000 -4.147 24.396) 24.746 9.330 ( 0.000 1.479 21.809) 21.859 9.351 ( -0.000 -0.462 22.184) 22.189 9.669 ( 0.000 -1.574 -0.016) 1.574 10.622 ( 0.000 2.776 -15.781) 16.023 10.657 ( 0.000 -0.498 -16.252) 16.260 12.409 ( 0.000 6.339 -3.105) 7.058 12.780 ( 0.000 -1.731 -16.040) 16.133 15.174 ( 0.000 -2.140 47.766) 47.814 17.978 ( 0.000 -0.753 -13.201) 13.223 18.640 ( 0.000 4.007 -5.328) 6.666 18.747 ( 0.000 -5.653 -6.328) 8.485 ======================= Grid point 449 (90/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.000 0.000 2.934) 2.934 2.014 ( 0.000 0.000 4.869) 4.869 2.014 ( 0.000 0.000 4.869) 4.869 2.991 ( 0.000 0.000 -6.528) 6.528 3.505 ( 0.000 0.000 -1.598) 1.598 3.777 ( 0.000 0.000 -0.697) 0.697 3.992 ( 0.000 0.000 -7.876) 7.876 3.992 ( 0.000 0.000 -7.876) 7.876 4.099 ( 0.000 0.000 -7.058) 7.058 4.868 ( 0.000 0.000 -0.378) 0.378 4.868 ( 0.000 0.000 -0.378) 0.378 6.010 ( 0.000 0.000 3.229) 3.229 6.359 ( -0.000 -0.000 24.843) 24.843 9.346 ( 0.000 0.000 22.213) 22.213 9.346 ( 0.000 0.000 22.213) 22.213 9.651 ( 0.000 0.000 0.198) 0.198 10.652 ( 0.000 0.000 -16.220) 16.220 10.652 ( 0.000 0.000 -16.220) 16.220 12.479 ( 0.000 0.000 -3.455) 3.455 12.761 ( 0.000 0.000 -16.286) 16.286 15.150 ( 0.000 0.000 48.077) 48.077 17.970 ( 0.000 0.000 -13.017) 13.017 18.684 ( 0.000 0.000 -5.720) 5.720 18.684 ( 0.000 0.000 -5.720) 5.720 ======================= Grid point 486 (91/105) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 0.000 -1.483) 1.483 1.627 ( 0.000 0.000 -1.483) 1.483 2.167 ( 0.000 0.000 -2.931) 2.931 2.167 ( -0.000 0.000 -2.931) 2.931 2.746 ( -0.000 -0.000 -0.390) 0.390 3.933 ( -0.000 0.000 12.767) 12.767 3.933 ( 0.000 -0.000 12.767) 12.767 4.187 ( -0.000 0.000 2.863) 2.863 4.232 ( 0.000 0.000 -14.815) 14.815 4.232 ( 0.000 0.000 -14.815) 14.815 5.089 ( 0.000 0.000 7.064) 7.064 5.977 ( 0.000 0.000 1.285) 1.285 7.332 ( 0.000 0.000 2.850) 2.850 9.569 ( 0.000 0.000 10.365) 10.365 9.569 ( 0.000 0.000 10.365) 10.365 9.849 ( 0.000 0.000 -1.462) 1.462 10.230 ( 0.000 0.000 -8.084) 8.084 10.230 ( 0.000 0.000 -8.084) 8.084 11.716 ( 0.000 0.000 -0.274) 0.274 12.984 ( 0.000 0.000 -4.673) 4.673 16.266 ( 0.000 0.000 23.959) 23.959 17.717 ( -0.000 -0.000 -16.683) 16.683 18.530 ( 0.000 -0.000 -0.742) 0.742 18.530 ( 0.000 0.000 -0.742) 0.742 ======================= Grid point 487 (92/105) ======================= q-point: ( 0.12 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.293 0.000 -1.745) 2.172 1.728 ( 8.905 0.000 -0.285) 8.909 2.159 ( -0.717 0.000 -2.648) 2.743 2.187 ( 1.790 0.000 -2.957) 3.456 2.806 ( 5.422 0.000 -0.470) 5.442 3.910 ( -1.726 0.000 10.488) 10.629 3.926 ( -0.651 0.000 12.878) 12.894 4.110 ( -3.690 0.000 -5.484) 6.610 4.226 ( -0.560 0.000 -14.855) 14.865 4.370 ( 8.864 0.000 -4.969) 10.162 5.039 ( -4.469 0.000 6.553) 7.932 5.980 ( 0.285 0.000 1.270) 1.301 7.279 ( -4.750 0.000 3.542) 5.925 9.568 ( -0.098 0.000 10.472) 10.472 9.605 ( 3.168 0.000 11.054) 11.499 9.834 ( -1.354 0.000 -1.297) 1.875 10.222 ( -0.695 0.000 -8.186) 8.215 10.251 ( 1.887 0.000 -8.924) 9.121 11.756 ( 3.629 0.000 -0.294) 3.641 12.936 ( -4.233 0.000 -4.775) 6.381 16.238 ( -2.461 0.000 24.122) 24.247 17.712 ( -0.399 0.000 -16.200) 16.205 18.502 ( -2.583 0.000 -0.720) 2.682 18.598 ( 6.051 0.000 -1.347) 6.199 ======================= Grid point 488 (93/105) ======================= q-point: ( 0.25 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 1.892 0.000 -2.535) 3.163 1.955 ( 11.404 0.000 2.472) 11.668 2.140 ( -1.052 0.000 -1.891) 2.164 2.236 ( 2.726 0.000 -3.000) 4.054 2.948 ( 7.309 0.000 -0.608) 7.334 3.878 ( -1.099 0.000 6.342) 6.437 3.908 ( -0.970 0.000 13.164) 13.200 4.035 ( -3.524 0.000 -6.217) 7.146 4.210 ( -0.825 0.000 -14.960) 14.983 4.555 ( 7.472 0.000 -2.056) 7.750 4.930 ( -4.751 0.000 5.236) 7.070 5.987 ( 0.398 0.000 1.236) 1.299 7.153 ( -6.540 0.000 5.154) 8.326 9.565 ( -0.133 0.000 10.719) 10.719 9.686 ( 4.100 0.000 12.770) 13.412 9.800 ( -1.723 0.000 -1.032) 2.008 10.205 ( -0.857 0.000 -8.419) 8.463 10.300 ( 2.477 0.000 -10.862) 11.141 11.853 ( 5.093 0.000 -0.345) 5.105 12.827 ( -5.539 0.000 -5.023) 7.477 16.174 ( -3.363 0.000 24.332) 24.563 17.703 ( -0.490 0.000 -15.255) 15.262 18.432 ( -3.733 0.000 -0.665) 3.792 18.754 ( 7.989 0.000 -2.445) 8.355 ======================= Grid point 489 (94/105) ======================= q-point: ( 0.38 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 1.397 0.000 -3.595) 3.857 2.119 ( -0.792 0.000 -0.941) 1.230 2.162 ( 7.460 0.000 5.297) 9.149 2.290 ( 2.085 0.000 -2.990) 3.645 3.083 ( 4.980 0.000 -0.715) 5.031 3.872 ( 0.601 0.000 1.783) 1.881 3.889 ( -0.736 0.000 13.488) 13.508 3.964 ( -3.210 0.000 -5.938) 6.750 4.194 ( -0.613 0.000 -15.083) 15.095 4.623 ( -0.935 0.000 1.732) 1.968 4.900 ( 1.903 0.000 2.067) 2.810 5.995 ( 0.278 0.000 1.204) 1.235 7.031 ( -4.561 0.000 6.698) 8.103 9.563 ( -0.090 0.000 10.949) 10.950 9.760 ( 2.664 0.000 14.502) 14.745 9.768 ( -1.133 0.000 -0.859) 1.421 10.190 ( -0.532 0.000 -8.634) 8.650 10.346 ( 1.679 0.000 -12.721) 12.831 11.949 ( 3.594 0.000 -0.399) 3.616 12.726 ( -3.640 0.000 -5.277) 6.411 16.111 ( -2.310 0.000 24.346) 24.455 17.694 ( -0.312 0.000 -14.502) 14.505 18.360 ( -2.700 0.000 -0.608) 2.768 18.901 ( 5.319 0.000 -3.203) 6.208 ======================= Grid point 490 (95/105) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.000 0.000 -4.139) 4.139 2.110 ( 0.000 0.000 -0.457) 0.457 2.243 ( 0.000 0.000 6.523) 6.523 2.314 ( 0.000 0.000 -2.929) 2.929 3.138 ( 0.000 0.000 -0.761) 0.761 3.881 ( 0.000 0.000 13.640) 13.640 3.897 ( -0.000 0.000 -0.187) 0.187 3.911 ( 0.000 0.000 -6.008) 6.008 4.187 ( 0.000 0.000 -15.141) 15.141 4.599 ( 0.000 0.000 3.353) 3.353 4.933 ( 0.000 0.000 0.802) 0.802 5.998 ( 0.000 0.000 1.191) 1.191 6.980 ( 0.000 0.000 7.322) 7.322 9.562 ( 0.000 0.000 11.040) 11.040 9.756 ( 0.000 0.000 -0.853) 0.853 9.789 ( -0.000 0.000 15.264) 15.264 10.184 ( 0.000 0.000 -8.717) 8.717 10.364 ( 0.000 0.000 -13.471) 13.471 11.989 ( 0.000 0.000 -0.422) 0.422 12.686 ( 0.000 0.000 -5.384) 5.384 16.085 ( 0.000 0.000 24.308) 24.308 17.690 ( 0.000 0.000 -14.227) 14.227 18.330 ( 0.000 0.000 -0.584) 0.584 18.959 ( 0.000 0.000 -3.448) 3.448 ======================= Grid point 496 (96/105) ======================= q-point: ( 0.12 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 1.928 1.928 -0.102) 2.729 1.778 ( 5.722 5.722 -1.036) 8.159 2.113 ( -2.295 -2.295 -2.767) 4.265 2.256 ( 4.452 4.452 -2.559) 6.796 2.866 ( 5.310 5.310 -0.517) 7.527 3.866 ( -2.327 -2.327 9.262) 9.829 3.945 ( 0.287 0.287 11.975) 11.982 4.070 ( -2.823 -2.823 -6.343) 7.495 4.260 ( 0.967 0.967 -14.855) 14.917 4.420 ( 5.516 5.516 -2.735) 8.266 4.994 ( -3.960 -3.960 6.107) 8.286 5.984 ( 0.355 0.355 1.255) 1.352 7.228 ( -4.555 -4.555 4.170) 7.674 9.597 ( 1.293 1.293 10.990) 11.141 9.608 ( 1.626 1.626 11.351) 11.582 9.818 ( -1.357 -1.357 -1.126) 2.226 10.239 ( 0.446 0.446 -9.141) 9.163 10.248 ( 0.766 0.766 -8.919) 8.984 11.800 ( 3.925 3.925 -0.328) 5.561 12.892 ( -3.878 -3.878 -4.879) 7.341 16.212 ( -2.361 -2.361 24.232) 24.461 17.708 ( -0.386 -0.386 -15.751) 15.761 18.543 ( 0.581 0.581 -0.935) 1.245 18.588 ( 2.214 2.214 -1.602) 3.518 ======================= Grid point 497 (97/105) ======================= q-point: ( 0.25 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 1.741 1.855 -0.368) 2.570 1.923 ( 5.023 -0.664 0.337) 5.078 2.090 ( 1.521 -2.708 -1.568) 3.479 2.357 ( 4.910 8.129 -2.183) 9.745 3.005 ( 7.165 5.062 -0.607) 8.794 3.830 ( -0.930 -2.579 6.673) 7.214 3.936 ( -0.943 0.935 11.043) 11.123 4.007 ( -3.115 -2.330 -6.357) 7.453 4.245 ( -1.868 1.956 -14.817) 15.062 4.568 ( 6.708 1.827 -1.083) 7.036 4.902 ( -3.655 -2.360 4.892) 6.547 5.993 ( 0.504 0.532 1.220) 1.423 7.108 ( -6.293 -4.120 5.629) 9.395 9.598 ( -0.200 2.881 11.395) 11.755 9.682 ( 4.000 -0.270 12.928) 13.536 9.784 ( -1.739 -1.378 -0.844) 2.374 10.226 ( -0.810 1.861 -9.311) 9.529 10.293 ( 2.456 -0.603 -10.921) 11.210 11.905 ( 5.533 4.660 -0.411) 7.245 12.792 ( -5.116 -3.111 -5.130) 7.885 16.150 ( -3.248 -2.152 24.356) 24.665 17.698 ( -0.479 -0.364 -14.854) 14.866 18.483 ( -3.999 4.469 -1.004) 6.081 18.718 ( 7.373 -3.214 -2.371) 8.385 ======================= Grid point 498 (98/105) ======================= q-point: ( 0.38 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 2.401 2.216 -1.603) 3.640 1.931 ( -2.143 -7.757 -0.422) 8.059 2.190 ( 5.339 -1.261 2.721) 6.124 2.449 ( 3.429 10.557 -1.719) 11.233 3.137 ( 4.873 4.820 -0.681) 6.888 3.832 ( 1.041 -2.291 4.588) 5.233 3.913 ( -1.093 0.746 9.338) 9.431 3.943 ( -2.861 -1.765 -5.874) 6.768 4.198 ( -2.174 -0.360 -15.019) 15.180 4.635 ( -0.260 1.748 1.932) 2.618 4.891 ( 2.324 -0.758 1.961) 3.134 6.003 ( 0.360 0.718 1.187) 1.433 6.989 ( -4.400 -3.720 7.019) 9.081 9.594 ( -0.142 2.774 11.648) 11.974 9.752 ( -1.116 -1.415 -0.534) 1.879 9.755 ( 2.591 -0.403 14.506) 14.741 10.211 ( -0.514 1.928 -9.474) 9.682 10.338 ( 1.674 -0.633 -12.807) 12.932 12.009 ( 3.929 5.438 -0.497) 6.728 12.698 ( -3.399 -2.469 -5.382) 6.828 16.089 ( -2.243 -1.978 24.324) 24.507 17.690 ( -0.308 -0.350 -14.126) 14.134 18.405 ( -2.950 4.011 -0.908) 5.061 18.854 ( 4.979 -4.209 -3.020) 7.186 ======================= Grid point 499 (99/105) ======================= q-point: (-0.50 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 5.642 -2.952) 6.368 1.897 ( 0.000 -12.731 0.464) 12.739 2.250 ( -0.000 -1.527 4.088) 4.364 2.487 ( 0.000 11.258 -1.376) 11.342 3.191 ( 0.000 4.714 -0.713) 4.768 3.858 ( -0.000 -1.823 7.063) 7.294 3.897 ( -0.000 -1.215 -6.046) 6.167 3.901 ( 0.000 0.051 5.286) 5.287 4.172 ( 0.000 -1.820 -14.849) 14.960 4.622 ( 0.000 2.640 3.021) 4.012 4.927 ( 0.000 -0.535 0.871) 1.022 6.007 ( 0.000 0.799 1.174) 1.420 6.941 ( 0.000 -3.563 7.578) 8.373 9.592 ( 0.000 2.726 11.742) 12.054 9.739 ( 0.000 -1.429 -0.644) 1.568 9.784 ( -0.000 -0.439 15.376) 15.382 10.206 ( 0.000 1.943 -9.535) 9.731 10.357 ( 0.000 -0.637 -13.565) 13.580 12.053 ( 0.000 5.782 -0.533) 5.807 12.661 ( 0.000 -2.244 -5.489) 5.930 16.064 ( 0.000 -1.916 24.276) 24.351 17.686 ( 0.000 -0.346 -13.858) 13.862 18.372 ( 0.000 3.764 -0.862) 3.862 18.909 ( 0.000 -4.545 -3.236) 5.579 ======================= Grid point 506 (100/105) ======================= q-point: ( 0.25 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -2.323 -2.323 1.485) 3.605 1.988 ( 3.798 3.798 0.208) 5.375 2.043 ( 0.080 0.080 -0.869) 0.876 2.527 ( 7.465 7.465 -1.833) 10.716 3.137 ( 6.841 6.841 -0.614) 9.694 3.790 ( -1.125 -1.125 4.787) 5.045 3.938 ( -0.689 -0.689 9.923) 9.971 3.951 ( -2.776 -2.776 -6.526) 7.616 4.236 ( -3.005 -3.005 -14.832) 15.428 4.649 ( 5.068 5.068 0.077) 7.168 4.853 ( -1.483 -1.483 3.957) 4.478 6.007 ( 0.755 0.755 1.187) 1.597 6.998 ( -5.722 -5.722 6.723) 10.521 9.666 ( 1.767 1.767 12.728) 12.971 9.682 ( 1.679 1.679 13.570) 13.776 9.749 ( -1.775 -1.775 -0.515) 2.562 10.268 ( 0.891 0.891 -11.475) 11.544 10.284 ( 0.810 0.810 -10.895) 10.955 12.029 ( 6.609 6.609 -0.575) 9.364 12.711 ( -4.173 -4.173 -5.381) 7.986 16.093 ( -3.000 -3.000 24.338) 24.705 17.689 ( -0.456 -0.456 -14.031) 14.046 18.572 ( 0.689 0.689 -1.379) 1.689 18.658 ( 0.614 0.614 -2.435) 2.586 ======================= Grid point 507 (101/105) ======================= q-point: ( 0.38 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -1.223 -8.102 1.005) 8.255 1.964 ( -2.122 6.901 -0.154) 7.222 2.148 ( 5.182 -2.400 2.761) 6.343 2.654 ( 4.403 8.549 -1.698) 9.765 3.264 ( 4.642 6.535 -0.626) 8.041 3.788 ( 0.980 -1.692 3.229) 3.775 3.897 ( -2.171 -2.294 -6.259) 7.010 3.913 ( -1.578 -0.841 7.701) 7.905 4.152 ( -3.973 -3.965 -13.995) 15.078 4.715 ( 0.732 5.563 1.549) 5.821 4.872 ( 2.919 -0.910 1.813) 3.554 6.022 ( 0.541 0.998 1.160) 1.623 6.891 ( -4.018 -5.175 7.748) 10.147 9.666 ( -0.242 3.670 13.276) 13.776 9.716 ( -1.172 -1.805 -0.214) 2.163 9.745 ( 2.514 -0.526 14.856) 15.077 10.261 ( -0.465 2.522 -11.393) 11.678 10.323 ( 1.653 -0.776 -12.959) 13.088 12.155 ( 4.744 7.727 -0.746) 9.098 12.634 ( -2.840 -3.337 -5.625) 7.130 16.036 ( -2.097 -2.792 24.236) 24.486 17.681 ( -0.296 -0.437 -13.341) 13.352 18.510 ( -3.399 5.355 -1.476) 6.512 18.741 ( 4.017 -6.064 -2.583) 7.718 ======================= Grid point 508 (102/105) ======================= q-point: (-0.50 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.000 -10.672 0.747) 10.698 1.940 ( 0.000 7.637 -0.023) 7.637 2.205 ( -0.000 -2.465 4.149) 4.826 2.702 ( 0.000 8.780 -1.633) 8.930 3.315 ( 0.000 6.409 -0.631) 6.440 3.813 ( -0.000 -2.263 3.993) 4.589 3.865 ( 0.000 -1.726 -6.088) 6.328 3.891 ( 0.000 -1.188 4.205) 4.370 4.105 ( 0.000 -4.144 -12.711) 13.369 4.716 ( 0.000 5.932 2.058) 6.279 4.913 ( 0.000 -0.774 1.023) 1.283 6.028 ( 0.000 1.097 1.150) 1.589 6.846 ( 0.000 -4.952 8.157) 9.542 9.663 ( 0.000 3.596 13.328) 13.804 9.703 ( 0.000 -1.800 -0.162) 1.807 9.773 ( -0.000 -0.581 15.595) 15.606 10.256 ( 0.000 2.547 -11.398) 11.679 10.341 ( 0.000 -0.786 -13.738) 13.760 12.208 ( 0.000 8.218 -0.815) 8.259 12.603 ( 0.000 -3.032 -5.729) 6.482 16.013 ( 0.000 -2.716 24.174) 24.326 17.678 ( 0.000 -0.430 -13.082) 13.089 18.471 ( 0.000 5.103 -1.402) 5.292 18.786 ( 0.000 -6.635 -2.716) 7.169 ======================= Grid point 516 (103/105) ======================= q-point: ( 0.38 0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -4.775 -4.775 0.967) 6.822 2.100 ( 1.651 1.651 3.205) 3.965 2.102 ( 1.736 1.736 2.917) 3.813 2.796 ( 4.686 4.686 -2.007) 6.925 3.385 ( 4.446 4.446 -0.596) 6.315 3.768 ( -0.097 -0.097 1.585) 1.591 3.853 ( -1.678 -1.678 -6.569) 6.984 3.881 ( -2.045 -2.045 3.201) 4.314 4.064 ( -3.462 -3.462 -10.207) 11.320 4.825 ( 3.076 3.076 1.018) 4.467 4.864 ( 1.064 1.064 1.725) 2.288 6.041 ( 0.697 0.697 1.148) 1.514 6.793 ( -3.632 -3.632 8.422) 9.864 9.682 ( -1.218 -1.218 0.061) 1.724 9.732 ( 1.175 1.175 14.689) 14.783 9.738 ( 0.938 0.938 15.278) 15.335 10.305 ( 0.740 0.740 -13.290) 13.331 10.311 ( 0.476 0.476 -12.966) 12.983 12.302 ( 5.556 5.556 -1.011) 7.922 12.572 ( -2.290 -2.290 -5.853) 6.689 15.983 ( -1.973 -1.973 24.108) 24.269 17.673 ( -0.283 -0.283 -12.671) 12.677 18.595 ( 0.394 0.394 -1.794) 1.879 18.638 ( -1.188 -1.188 -2.244) 2.803 ======================= Grid point 517 (104/105) ======================= q-point: (-0.50 0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 0.000 -6.097 0.950) 6.171 2.081 ( 0.000 5.191 3.210) 6.103 2.158 ( 0.000 -1.795 4.531) 4.873 2.845 ( 0.000 4.724 -2.161) 5.195 3.434 ( 0.000 4.376 -0.589) 4.415 3.775 ( -0.000 -1.092 1.297) 1.696 3.832 ( 0.000 -1.233 -6.042) 6.166 3.851 ( 0.000 -2.332 -2.074) 3.121 4.027 ( 0.000 -2.724 -6.520) 7.066 4.838 ( 0.000 4.786 1.398) 4.986 4.898 ( 0.000 -0.565 1.156) 1.287 6.048 ( 0.000 0.753 1.148) 1.373 6.753 ( 0.000 -3.468 8.686) 9.353 9.668 ( 0.000 -1.239 0.053) 1.241 9.731 ( 0.000 2.442 15.049) 15.246 9.762 ( 0.000 -0.385 15.753) 15.758 10.303 ( 0.000 1.720 -13.161) 13.273 10.327 ( 0.000 -0.494 -13.843) 13.852 12.364 ( 0.000 5.882 -1.115) 5.987 12.546 ( 0.000 -2.052 -5.955) 6.298 15.962 ( 0.000 -1.927 24.047) 24.124 17.670 ( 0.000 -0.276 -12.417) 12.420 18.566 ( 0.000 3.476 -1.814) 3.921 18.658 ( 0.000 -4.857 -2.183) 5.325 ======================= Grid point 530 (105/105) ======================= q-point: (-0.50 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 0.000 1.030) 1.030 2.138 ( 0.000 0.000 4.712) 4.712 2.138 ( 0.000 0.000 4.712) 4.712 2.896 ( 0.000 0.000 -2.415) 2.415 3.482 ( 0.000 0.000 -0.581) 0.581 3.767 ( 0.000 0.000 -0.253) 0.253 3.818 ( 0.000 0.000 -5.989) 5.989 3.818 ( 0.000 0.000 -5.989) 5.989 3.999 ( 0.000 0.000 -2.489) 2.489 4.891 ( 0.000 0.000 1.205) 1.205 4.891 ( 0.000 0.000 1.205) 1.205 6.057 ( 0.000 0.000 1.152) 1.152 6.715 ( 0.000 0.000 8.892) 8.892 9.654 ( 0.000 0.000 0.071) 0.071 9.758 ( 0.000 0.000 15.803) 15.803 9.758 ( 0.000 0.000 15.803) 15.803 10.322 ( 0.000 0.000 -13.870) 13.870 10.322 ( 0.000 0.000 -13.870) 13.870 12.430 ( 0.000 0.000 -1.246) 1.246 12.524 ( 0.000 0.000 -6.044) 6.044 15.940 ( 0.000 0.000 23.989) 23.989 17.667 ( 0.000 0.000 -12.164) 12.164 18.604 ( 0.000 0.000 -1.957) 1.957 18.604 ( 0.000 0.000 -1.957) 1.957 =================== 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 3/19968 10.0 345.680 345.680 338.058 -0.000 -0.000 0.000 3/19968 20.0 43.245 43.245 62.692 -0.000 -0.000 0.000 3/19968 30.0 15.371 15.371 30.301 0.000 -0.000 0.000 3/19968 40.0 8.109 8.109 18.080 0.000 -0.000 0.000 3/19968 50.0 5.279 5.279 12.646 0.000 -0.000 0.000 3/19968 60.0 3.874 3.874 9.848 0.000 -0.000 0.000 3/19968 70.0 3.061 3.061 8.262 0.000 -0.000 0.000 3/19968 80.0 2.540 2.540 7.306 0.000 -0.000 0.000 3/19968 90.0 2.182 2.182 6.704 0.000 -0.000 0.000 3/19968 100.0 1.923 1.923 6.307 0.000 -0.000 0.000 3/19968 110.0 1.727 1.727 6.031 0.000 -0.000 0.000 3/19968 120.0 1.574 1.574 5.827 0.000 -0.000 0.000 3/19968 130.0 1.452 1.452 5.664 0.000 -0.000 0.000 3/19968 140.0 1.352 1.352 5.526 0.000 -0.000 0.000 3/19968 150.0 1.268 1.268 5.402 0.000 -0.000 0.000 3/19968 160.0 1.197 1.197 5.286 0.000 -0.000 0.000 3/19968 170.0 1.136 1.136 5.175 0.000 -0.000 0.000 3/19968 180.0 1.083 1.083 5.066 0.000 -0.000 0.000 3/19968 190.0 1.035 1.035 4.959 0.000 -0.000 0.000 3/19968 200.0 0.993 0.993 4.853 0.000 -0.000 0.000 3/19968 210.0 0.955 0.955 4.749 0.000 -0.000 0.000 3/19968 220.0 0.921 0.921 4.647 0.000 -0.000 0.000 3/19968 230.0 0.889 0.889 4.546 0.000 -0.000 0.000 3/19968 240.0 0.860 0.860 4.447 0.000 -0.000 0.000 3/19968 250.0 0.833 0.833 4.349 0.000 -0.000 0.000 3/19968 260.0 0.808 0.808 4.255 0.000 -0.000 0.000 3/19968 270.0 0.784 0.784 4.162 0.000 -0.000 0.000 3/19968 280.0 0.762 0.762 4.071 0.000 -0.000 0.000 3/19968 290.0 0.741 0.741 3.984 0.000 -0.000 0.000 3/19968 300.0 0.722 0.722 3.898 0.000 -0.000 0.000 3/19968 310.0 0.703 0.703 3.815 0.000 -0.000 0.000 3/19968 320.0 0.686 0.686 3.734 0.000 0.000 0.000 3/19968 330.0 0.669 0.669 3.656 0.000 0.000 0.000 3/19968 340.0 0.653 0.653 3.581 0.000 0.000 0.000 3/19968 350.0 0.638 0.638 3.507 0.000 0.000 0.000 3/19968 360.0 0.623 0.623 3.436 0.000 0.000 0.000 3/19968 370.0 0.610 0.610 3.367 0.000 0.000 0.000 3/19968 380.0 0.596 0.596 3.301 0.000 0.000 0.000 3/19968 390.0 0.584 0.584 3.236 0.000 0.000 0.000 3/19968 400.0 0.571 0.571 3.174 0.000 0.000 0.000 3/19968 410.0 0.560 0.560 3.113 0.000 0.000 0.000 3/19968 420.0 0.548 0.548 3.055 0.000 0.000 0.000 3/19968 430.0 0.538 0.538 2.998 0.000 0.000 0.000 3/19968 440.0 0.527 0.527 2.943 0.000 0.000 0.000 3/19968 450.0 0.517 0.517 2.890 0.000 0.000 0.000 3/19968 460.0 0.507 0.507 2.838 0.000 0.000 0.000 3/19968 470.0 0.498 0.498 2.788 0.000 0.000 0.000 3/19968 480.0 0.489 0.489 2.740 0.000 0.000 0.000 3/19968 490.0 0.480 0.480 2.693 0.000 0.000 0.000 3/19968 500.0 0.472 0.472 2.648 0.000 0.000 0.000 3/19968 510.0 0.464 0.464 2.603 0.000 0.000 0.000 3/19968 520.0 0.456 0.456 2.561 0.000 0.000 0.000 3/19968 530.0 0.448 0.448 2.519 0.000 0.000 0.000 3/19968 540.0 0.441 0.441 2.479 0.000 0.000 0.000 3/19968 550.0 0.434 0.434 2.440 0.000 0.000 0.000 3/19968 560.0 0.427 0.427 2.402 0.000 0.000 0.000 3/19968 570.0 0.420 0.420 2.365 0.000 0.000 0.000 3/19968 580.0 0.413 0.413 2.329 0.000 0.000 0.000 3/19968 590.0 0.407 0.407 2.294 0.000 0.000 0.000 3/19968 600.0 0.401 0.401 2.260 0.000 0.000 0.000 3/19968 610.0 0.395 0.395 2.227 0.000 0.000 0.000 3/19968 620.0 0.389 0.389 2.195 0.000 0.000 0.000 3/19968 630.0 0.383 0.383 2.163 0.000 0.000 0.000 3/19968 640.0 0.378 0.378 2.133 0.000 0.000 0.000 3/19968 650.0 0.373 0.373 2.103 0.000 0.000 0.000 3/19968 660.0 0.367 0.367 2.074 0.000 0.000 0.000 3/19968 670.0 0.362 0.362 2.046 0.000 0.000 0.000 3/19968 680.0 0.357 0.357 2.019 0.000 0.000 0.000 3/19968 690.0 0.353 0.353 1.992 0.000 0.000 0.000 3/19968 700.0 0.348 0.348 1.966 0.000 0.000 0.000 3/19968 710.0 0.343 0.343 1.941 0.000 0.000 0.000 3/19968 720.0 0.339 0.339 1.916 0.000 0.000 0.000 3/19968 730.0 0.335 0.335 1.892 0.000 0.000 0.000 3/19968 740.0 0.330 0.330 1.868 0.000 0.000 0.000 3/19968 750.0 0.326 0.326 1.845 0.000 0.000 0.000 3/19968 760.0 0.322 0.322 1.822 0.000 0.000 0.000 3/19968 770.0 0.318 0.318 1.800 0.000 0.000 0.000 3/19968 780.0 0.314 0.314 1.779 0.000 0.000 0.000 3/19968 790.0 0.311 0.311 1.758 0.000 0.000 0.000 3/19968 800.0 0.307 0.307 1.737 0.000 0.000 0.000 3/19968 810.0 0.303 0.303 1.717 0.000 0.000 0.000 3/19968 820.0 0.300 0.300 1.698 0.000 0.000 0.000 3/19968 830.0 0.296 0.296 1.678 0.000 0.000 0.000 3/19968 840.0 0.293 0.293 1.660 0.000 0.000 0.000 3/19968 850.0 0.290 0.290 1.641 0.000 0.000 0.000 3/19968 860.0 0.287 0.287 1.623 0.000 0.000 0.000 3/19968 870.0 0.284 0.284 1.606 0.000 0.000 0.000 3/19968 880.0 0.280 0.280 1.588 0.000 0.000 0.000 3/19968 890.0 0.277 0.277 1.571 0.000 0.000 0.000 3/19968 900.0 0.274 0.274 1.555 0.000 0.000 0.000 3/19968 910.0 0.272 0.272 1.539 0.000 0.000 0.000 3/19968 920.0 0.269 0.269 1.523 0.000 0.000 0.000 3/19968 930.0 0.266 0.266 1.507 0.000 0.000 0.000 3/19968 940.0 0.263 0.263 1.492 0.000 0.000 0.000 3/19968 950.0 0.261 0.261 1.477 0.000 0.000 0.000 3/19968 960.0 0.258 0.258 1.462 0.000 0.000 0.000 3/19968 970.0 0.255 0.255 1.448 0.000 0.000 0.000 3/19968 980.0 0.253 0.253 1.434 0.000 0.000 0.000 3/19968 990.0 0.251 0.251 1.420 0.000 0.000 0.000 3/19968 1000.0 0.248 0.248 1.406 0.000 0.000 0.000 3/19968 Thermal conductivity related properties were written into "kappa-m8813.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:21:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|