----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:53:04]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.051277144999999 3.051277144999999 3.846131310000000 b 3.051277144999999 -3.051277144999999 3.846131310000000 c 3.051277144999999 3.051277144999999 -3.846131310000000 Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 *3 F 0.63306204552407 0.86693795447593 0.50000000000000 18.998 4 F 0.13306204552407 0.63306204552407 0.76612409104815 18.998 5 F 0.36693795447593 0.13306204552407 0.50000000000000 18.998 6 F 0.86693795447593 0.36693795447593 0.23387590895185 18.998 *7 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.102554289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.102554289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.692262620000000 Atomic positions (fractional): *1 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 2 3 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 1 4 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 2 *5 F 0.36693795447593 0.13306204552407 0.50000000000000 18.998 > 3 6 F 0.63306204552407 0.13306204552407 0.00000000000000 18.998 > 4 7 F 0.13306204552407 0.36693795447593 0.00000000000000 18.998 > 5 8 F 0.86693795447593 0.36693795447593 0.50000000000000 18.998 > 6 9 F 0.86693795447593 0.63306204552407 0.00000000000000 18.998 > 3 10 F 0.13306204552407 0.63306204552407 0.50000000000000 18.998 > 4 11 F 0.63306204552407 0.86693795447593 0.50000000000000 18.998 > 5 12 F 0.36693795447593 0.86693795447593 0.00000000000000 18.998 > 6 *13 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 7 14 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 8 15 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 7 16 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.205108579999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.205108579999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.384525240000000 Atomic positions (fractional): *1 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 3 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 4 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 7 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 8 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 2 10 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 2 11 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 2 12 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 2 13 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 2 14 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 2 15 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 2 16 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 2 17 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 2 26 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 2 27 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 2 28 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 2 29 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 2 30 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 2 31 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 2 32 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 2 *33 F 0.18346897723796 0.06653102276204 0.25000000000000 18.998 > 3 34 F 0.68346897723796 0.06653102276204 0.25000000000000 18.998 > 3 35 F 0.18346897723796 0.56653102276204 0.25000000000000 18.998 > 3 36 F 0.68346897723796 0.56653102276204 0.25000000000000 18.998 > 3 37 F 0.18346897723796 0.06653102276204 0.75000000000000 18.998 > 3 38 F 0.68346897723796 0.06653102276204 0.75000000000000 18.998 > 3 39 F 0.18346897723796 0.56653102276204 0.75000000000000 18.998 > 3 40 F 0.68346897723796 0.56653102276204 0.75000000000000 18.998 > 3 41 F 0.31653102276204 0.06653102276204 0.00000000000000 18.998 > 4 42 F 0.81653102276204 0.06653102276204 0.00000000000000 18.998 > 4 43 F 0.31653102276204 0.56653102276204 0.00000000000000 18.998 > 4 44 F 0.81653102276204 0.56653102276204 0.00000000000000 18.998 > 4 45 F 0.31653102276204 0.06653102276204 0.50000000000000 18.998 > 4 46 F 0.81653102276204 0.06653102276204 0.50000000000000 18.998 > 4 47 F 0.31653102276204 0.56653102276204 0.50000000000000 18.998 > 4 48 F 0.81653102276204 0.56653102276204 0.50000000000000 18.998 > 4 49 F 0.06653102276204 0.18346897723796 0.00000000000000 18.998 > 5 50 F 0.56653102276204 0.18346897723796 0.00000000000000 18.998 > 5 51 F 0.06653102276204 0.68346897723796 0.00000000000000 18.998 > 5 52 F 0.56653102276204 0.68346897723796 0.00000000000000 18.998 > 5 53 F 0.06653102276204 0.18346897723796 0.50000000000000 18.998 > 5 54 F 0.56653102276204 0.18346897723796 0.50000000000000 18.998 > 5 55 F 0.06653102276204 0.68346897723796 0.50000000000000 18.998 > 5 56 F 0.56653102276204 0.68346897723796 0.50000000000000 18.998 > 5 57 F 0.43346897723796 0.18346897723796 0.25000000000000 18.998 > 6 58 F 0.93346897723796 0.18346897723796 0.25000000000000 18.998 > 6 59 F 0.43346897723796 0.68346897723796 0.25000000000000 18.998 > 6 60 F 0.93346897723796 0.68346897723796 0.25000000000000 18.998 > 6 61 F 0.43346897723796 0.18346897723796 0.75000000000000 18.998 > 6 62 F 0.93346897723796 0.18346897723796 0.75000000000000 18.998 > 6 63 F 0.43346897723796 0.68346897723796 0.75000000000000 18.998 > 6 64 F 0.93346897723796 0.68346897723796 0.75000000000000 18.998 > 6 65 F 0.43346897723796 0.31653102276204 0.00000000000000 18.998 > 3 66 F 0.93346897723796 0.31653102276204 0.00000000000000 18.998 > 3 67 F 0.43346897723796 0.81653102276204 0.00000000000000 18.998 > 3 68 F 0.93346897723796 0.81653102276204 0.00000000000000 18.998 > 3 69 F 0.43346897723796 0.31653102276204 0.50000000000000 18.998 > 3 70 F 0.93346897723796 0.31653102276204 0.50000000000000 18.998 > 3 71 F 0.43346897723796 0.81653102276204 0.50000000000000 18.998 > 3 72 F 0.93346897723796 0.81653102276204 0.50000000000000 18.998 > 3 73 F 0.06653102276204 0.31653102276204 0.25000000000000 18.998 > 4 74 F 0.56653102276204 0.31653102276204 0.25000000000000 18.998 > 4 75 F 0.06653102276204 0.81653102276204 0.25000000000000 18.998 > 4 76 F 0.56653102276204 0.81653102276204 0.25000000000000 18.998 > 4 77 F 0.06653102276204 0.31653102276204 0.75000000000000 18.998 > 4 78 F 0.56653102276204 0.31653102276204 0.75000000000000 18.998 > 4 79 F 0.06653102276204 0.81653102276204 0.75000000000000 18.998 > 4 80 F 0.56653102276204 0.81653102276204 0.75000000000000 18.998 > 4 81 F 0.31653102276204 0.43346897723796 0.25000000000000 18.998 > 5 82 F 0.81653102276204 0.43346897723796 0.25000000000000 18.998 > 5 83 F 0.31653102276204 0.93346897723796 0.25000000000000 18.998 > 5 84 F 0.81653102276204 0.93346897723796 0.25000000000000 18.998 > 5 85 F 0.31653102276204 0.43346897723796 0.75000000000000 18.998 > 5 86 F 0.81653102276204 0.43346897723796 0.75000000000000 18.998 > 5 87 F 0.31653102276204 0.93346897723796 0.75000000000000 18.998 > 5 88 F 0.81653102276204 0.93346897723796 0.75000000000000 18.998 > 5 89 F 0.18346897723796 0.43346897723796 0.00000000000000 18.998 > 6 90 F 0.68346897723796 0.43346897723796 0.00000000000000 18.998 > 6 91 F 0.18346897723796 0.93346897723796 0.00000000000000 18.998 > 6 92 F 0.68346897723796 0.93346897723796 0.00000000000000 18.998 > 6 93 F 0.18346897723796 0.43346897723796 0.50000000000000 18.998 > 6 94 F 0.68346897723796 0.43346897723796 0.50000000000000 18.998 > 6 95 F 0.18346897723796 0.93346897723796 0.50000000000000 18.998 > 6 96 F 0.68346897723796 0.93346897723796 0.50000000000000 18.998 > 6 *97 Cs 0.00000000000000 0.00000000000000 0.12500000000000 132.905 > 7 98 Cs 0.50000000000000 0.00000000000000 0.12500000000000 132.905 > 7 99 Cs 0.00000000000000 0.50000000000000 0.12500000000000 132.905 > 7 100 Cs 0.50000000000000 0.50000000000000 0.12500000000000 132.905 > 7 101 Cs 0.00000000000000 0.00000000000000 0.62500000000000 132.905 > 7 102 Cs 0.50000000000000 0.00000000000000 0.62500000000000 132.905 > 7 103 Cs 0.00000000000000 0.50000000000000 0.62500000000000 132.905 > 7 104 Cs 0.50000000000000 0.50000000000000 0.62500000000000 132.905 > 7 105 Cs 0.00000000000000 0.00000000000000 0.37500000000000 132.905 > 8 106 Cs 0.50000000000000 0.00000000000000 0.37500000000000 132.905 > 8 107 Cs 0.00000000000000 0.50000000000000 0.37500000000000 132.905 > 8 108 Cs 0.50000000000000 0.50000000000000 0.37500000000000 132.905 > 8 109 Cs 0.00000000000000 0.00000000000000 0.87500000000000 132.905 > 8 110 Cs 0.50000000000000 0.00000000000000 0.87500000000000 132.905 > 8 111 Cs 0.00000000000000 0.50000000000000 0.87500000000000 132.905 > 8 112 Cs 0.50000000000000 0.50000000000000 0.87500000000000 132.905 > 8 113 Cs 0.25000000000000 0.25000000000000 0.37500000000000 132.905 > 7 114 Cs 0.75000000000000 0.25000000000000 0.37500000000000 132.905 > 7 115 Cs 0.25000000000000 0.75000000000000 0.37500000000000 132.905 > 7 116 Cs 0.75000000000000 0.75000000000000 0.37500000000000 132.905 > 7 117 Cs 0.25000000000000 0.25000000000000 0.87500000000000 132.905 > 7 118 Cs 0.75000000000000 0.25000000000000 0.87500000000000 132.905 > 7 119 Cs 0.25000000000000 0.75000000000000 0.87500000000000 132.905 > 7 120 Cs 0.75000000000000 0.75000000000000 0.87500000000000 132.905 > 7 121 Cs 0.25000000000000 0.25000000000000 0.12500000000000 132.905 > 8 122 Cs 0.75000000000000 0.25000000000000 0.12500000000000 132.905 > 8 123 Cs 0.25000000000000 0.75000000000000 0.12500000000000 132.905 > 8 124 Cs 0.75000000000000 0.75000000000000 0.12500000000000 132.905 > 8 125 Cs 0.25000000000000 0.25000000000000 0.62500000000000 132.905 > 8 126 Cs 0.75000000000000 0.25000000000000 0.62500000000000 132.905 > 8 127 Cs 0.25000000000000 0.75000000000000 0.62500000000000 132.905 > 8 128 Cs 0.75000000000000 0.75000000000000 0.62500000000000 132.905 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1586321 0.0000000 0.0000000 0.0000000 2.1586321 0.0000000 0.0000000 0.0000000 2.1633090 -------------------------- Born effective charges -------------------------- 1 H 1.2292148 -0.8810890 0.0000000 -0.8810890 1.2292148 0.0000000 0.0000000 0.0000000 0.3005108 2 H 1.2292148 0.8810890 0.0000000 0.8810890 1.2292148 0.0000000 0.0000000 0.0000000 0.3005108 3 F -1.2452348 0.2928073 0.0000000 0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 4 F -1.2452348 -0.2928073 0.0000000 -0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 5 F -1.2452348 0.2928073 0.0000000 0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 6 F -1.2452348 -0.2928073 0.0000000 -0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 7 Cs 1.2612548 0.0000000 0.0000000 0.0000000 1.2612548 0.0000000 0.0000000 0.0000000 1.4295611 8 Cs 1.2612548 0.0000000 0.0000000 0.0000000 1.2612548 0.0000000 0.0000000 0.0000000 1.4295611 ---------------------------------------------------------------------------- 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: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 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: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.284 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.291 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 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: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:53:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:53:10]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.051277144999999 3.051277144999999 3.846131310000000 b 3.051277144999999 -3.051277144999999 3.846131310000000 c 3.051277144999999 3.051277144999999 -3.846131310000000 Atomic positions (fractional): 1 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 3 F 0.63306204552407 0.86693795447593 0.50000000000000 18.998 4 F 0.13306204552407 0.63306204552407 0.76612409104815 18.998 5 F 0.36693795447593 0.13306204552407 0.50000000000000 18.998 6 F 0.86693795447593 0.36693795447593 0.23387590895185 18.998 7 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.205108579999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.205108579999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.384525240000000 Atomic positions (fractional): 1 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 3 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 4 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 7 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 8 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 9 11 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 9 12 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 9 13 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 9 14 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 9 15 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 9 17 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 9 26 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 9 27 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 9 28 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 9 29 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 9 30 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 9 31 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 9 32 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 9 33 F 0.18346897723796 0.06653102276204 0.25000000000000 18.998 > 33 34 F 0.68346897723796 0.06653102276204 0.25000000000000 18.998 > 33 35 F 0.18346897723796 0.56653102276204 0.25000000000000 18.998 > 33 36 F 0.68346897723796 0.56653102276204 0.25000000000000 18.998 > 33 37 F 0.18346897723796 0.06653102276204 0.75000000000000 18.998 > 33 38 F 0.68346897723796 0.06653102276204 0.75000000000000 18.998 > 33 39 F 0.18346897723796 0.56653102276204 0.75000000000000 18.998 > 33 40 F 0.68346897723796 0.56653102276204 0.75000000000000 18.998 > 33 41 F 0.31653102276204 0.06653102276204 0.00000000000000 18.998 > 41 42 F 0.81653102276204 0.06653102276204 0.00000000000000 18.998 > 41 43 F 0.31653102276204 0.56653102276204 0.00000000000000 18.998 > 41 44 F 0.81653102276204 0.56653102276204 0.00000000000000 18.998 > 41 45 F 0.31653102276204 0.06653102276204 0.50000000000000 18.998 > 41 46 F 0.81653102276204 0.06653102276204 0.50000000000000 18.998 > 41 47 F 0.31653102276204 0.56653102276204 0.50000000000000 18.998 > 41 48 F 0.81653102276204 0.56653102276204 0.50000000000000 18.998 > 41 49 F 0.06653102276204 0.18346897723796 0.00000000000000 18.998 > 49 50 F 0.56653102276204 0.18346897723796 0.00000000000000 18.998 > 49 51 F 0.06653102276204 0.68346897723796 0.00000000000000 18.998 > 49 52 F 0.56653102276204 0.68346897723796 0.00000000000000 18.998 > 49 53 F 0.06653102276204 0.18346897723796 0.50000000000000 18.998 > 49 54 F 0.56653102276204 0.18346897723796 0.50000000000000 18.998 > 49 55 F 0.06653102276204 0.68346897723796 0.50000000000000 18.998 > 49 56 F 0.56653102276204 0.68346897723796 0.50000000000000 18.998 > 49 57 F 0.43346897723796 0.18346897723796 0.25000000000000 18.998 > 57 58 F 0.93346897723796 0.18346897723796 0.25000000000000 18.998 > 57 59 F 0.43346897723796 0.68346897723796 0.25000000000000 18.998 > 57 60 F 0.93346897723796 0.68346897723796 0.25000000000000 18.998 > 57 61 F 0.43346897723796 0.18346897723796 0.75000000000000 18.998 > 57 62 F 0.93346897723796 0.18346897723796 0.75000000000000 18.998 > 57 63 F 0.43346897723796 0.68346897723796 0.75000000000000 18.998 > 57 64 F 0.93346897723796 0.68346897723796 0.75000000000000 18.998 > 57 65 F 0.43346897723796 0.31653102276204 0.00000000000000 18.998 > 33 66 F 0.93346897723796 0.31653102276204 0.00000000000000 18.998 > 33 67 F 0.43346897723796 0.81653102276204 0.00000000000000 18.998 > 33 68 F 0.93346897723796 0.81653102276204 0.00000000000000 18.998 > 33 69 F 0.43346897723796 0.31653102276204 0.50000000000000 18.998 > 33 70 F 0.93346897723796 0.31653102276204 0.50000000000000 18.998 > 33 71 F 0.43346897723796 0.81653102276204 0.50000000000000 18.998 > 33 72 F 0.93346897723796 0.81653102276204 0.50000000000000 18.998 > 33 73 F 0.06653102276204 0.31653102276204 0.25000000000000 18.998 > 41 74 F 0.56653102276204 0.31653102276204 0.25000000000000 18.998 > 41 75 F 0.06653102276204 0.81653102276204 0.25000000000000 18.998 > 41 76 F 0.56653102276204 0.81653102276204 0.25000000000000 18.998 > 41 77 F 0.06653102276204 0.31653102276204 0.75000000000000 18.998 > 41 78 F 0.56653102276204 0.31653102276204 0.75000000000000 18.998 > 41 79 F 0.06653102276204 0.81653102276204 0.75000000000000 18.998 > 41 80 F 0.56653102276204 0.81653102276204 0.75000000000000 18.998 > 41 81 F 0.31653102276204 0.43346897723796 0.25000000000000 18.998 > 49 82 F 0.81653102276204 0.43346897723796 0.25000000000000 18.998 > 49 83 F 0.31653102276204 0.93346897723796 0.25000000000000 18.998 > 49 84 F 0.81653102276204 0.93346897723796 0.25000000000000 18.998 > 49 85 F 0.31653102276204 0.43346897723796 0.75000000000000 18.998 > 49 86 F 0.81653102276204 0.43346897723796 0.75000000000000 18.998 > 49 87 F 0.31653102276204 0.93346897723796 0.75000000000000 18.998 > 49 88 F 0.81653102276204 0.93346897723796 0.75000000000000 18.998 > 49 89 F 0.18346897723796 0.43346897723796 0.00000000000000 18.998 > 57 90 F 0.68346897723796 0.43346897723796 0.00000000000000 18.998 > 57 91 F 0.18346897723796 0.93346897723796 0.00000000000000 18.998 > 57 92 F 0.68346897723796 0.93346897723796 0.00000000000000 18.998 > 57 93 F 0.18346897723796 0.43346897723796 0.50000000000000 18.998 > 57 94 F 0.68346897723796 0.43346897723796 0.50000000000000 18.998 > 57 95 F 0.18346897723796 0.93346897723796 0.50000000000000 18.998 > 57 96 F 0.68346897723796 0.93346897723796 0.50000000000000 18.998 > 57 97 Cs 0.00000000000000 0.00000000000000 0.12500000000000 132.905 > 97 98 Cs 0.50000000000000 0.00000000000000 0.12500000000000 132.905 > 97 99 Cs 0.00000000000000 0.50000000000000 0.12500000000000 132.905 > 97 100 Cs 0.50000000000000 0.50000000000000 0.12500000000000 132.905 > 97 101 Cs 0.00000000000000 0.00000000000000 0.62500000000000 132.905 > 97 102 Cs 0.50000000000000 0.00000000000000 0.62500000000000 132.905 > 97 103 Cs 0.00000000000000 0.50000000000000 0.62500000000000 132.905 > 97 104 Cs 0.50000000000000 0.50000000000000 0.62500000000000 132.905 > 97 105 Cs 0.00000000000000 0.00000000000000 0.37500000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.37500000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.37500000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.37500000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.87500000000000 132.905 > 105 110 Cs 0.50000000000000 0.00000000000000 0.87500000000000 132.905 > 105 111 Cs 0.00000000000000 0.50000000000000 0.87500000000000 132.905 > 105 112 Cs 0.50000000000000 0.50000000000000 0.87500000000000 132.905 > 105 113 Cs 0.25000000000000 0.25000000000000 0.37500000000000 132.905 > 97 114 Cs 0.75000000000000 0.25000000000000 0.37500000000000 132.905 > 97 115 Cs 0.25000000000000 0.75000000000000 0.37500000000000 132.905 > 97 116 Cs 0.75000000000000 0.75000000000000 0.37500000000000 132.905 > 97 117 Cs 0.25000000000000 0.25000000000000 0.87500000000000 132.905 > 97 118 Cs 0.75000000000000 0.25000000000000 0.87500000000000 132.905 > 97 119 Cs 0.25000000000000 0.75000000000000 0.87500000000000 132.905 > 97 120 Cs 0.75000000000000 0.75000000000000 0.87500000000000 132.905 > 97 121 Cs 0.25000000000000 0.25000000000000 0.12500000000000 132.905 > 105 122 Cs 0.75000000000000 0.25000000000000 0.12500000000000 132.905 > 105 123 Cs 0.25000000000000 0.75000000000000 0.12500000000000 132.905 > 105 124 Cs 0.75000000000000 0.75000000000000 0.12500000000000 132.905 > 105 125 Cs 0.25000000000000 0.25000000000000 0.62500000000000 132.905 > 105 126 Cs 0.75000000000000 0.25000000000000 0.62500000000000 132.905 > 105 127 Cs 0.25000000000000 0.75000000000000 0.62500000000000 132.905 > 105 128 Cs 0.75000000000000 0.75000000000000 0.62500000000000 132.905 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1586321 0.0000000 0.0000000 0.0000000 2.1586321 0.0000000 0.0000000 0.0000000 2.1633090 -------------------------- Born effective charges -------------------------- 1 H 1.2292148 -0.8810890 0.0000000 -0.8810890 1.2292148 0.0000000 0.0000000 0.0000000 0.3005108 2 H 1.2292148 0.8810890 0.0000000 0.8810890 1.2292148 0.0000000 0.0000000 0.0000000 0.3005108 3 F -1.2452348 0.2928073 0.0000000 0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 4 F -1.2452348 -0.2928073 0.0000000 -0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 5 F -1.2452348 0.2928073 0.0000000 0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 6 F -1.2452348 -0.2928073 0.0000000 -0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 7 Cs 1.2612548 0.0000000 0.0000000 0.0000000 1.2612548 0.0000000 0.0000000 0.0000000 1.4295611 8 Cs 1.2612548 0.0000000 0.0000000 0.0000000 1.2612548 0.0000000 0.0000000 0.0000000 1.4295611 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (xyy) 0.00000006 (xyy) 0.00000006 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:53:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:53:17]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.051277144999999 3.051277144999999 3.846131310000000 b 3.051277144999999 -3.051277144999999 3.846131310000000 c 3.051277144999999 3.051277144999999 -3.846131310000000 Atomic positions (fractional): 1 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 2 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 3 F 0.63306204552407 0.86693795447593 0.50000000000000 18.998 4 F 0.13306204552407 0.63306204552407 0.76612409104815 18.998 5 F 0.36693795447593 0.13306204552407 0.50000000000000 18.998 6 F 0.86693795447593 0.36693795447593 0.23387590895185 18.998 7 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.205108579999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.205108579999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.384525240000000 Atomic positions (fractional): 1 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 1 3 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 1 4 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 1 5 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 1 7 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 1 8 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 1 9 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 9 11 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 9 12 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 9 13 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 9 14 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 9 15 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 9 17 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 1 18 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 1 19 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 1 20 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 1 21 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 1 22 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 1 23 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 1 24 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 1 25 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 9 26 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 9 27 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 9 28 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 9 29 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 9 30 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 9 31 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 9 32 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 9 33 F 0.18346897723796 0.06653102276204 0.25000000000000 18.998 > 33 34 F 0.68346897723796 0.06653102276204 0.25000000000000 18.998 > 33 35 F 0.18346897723796 0.56653102276204 0.25000000000000 18.998 > 33 36 F 0.68346897723796 0.56653102276204 0.25000000000000 18.998 > 33 37 F 0.18346897723796 0.06653102276204 0.75000000000000 18.998 > 33 38 F 0.68346897723796 0.06653102276204 0.75000000000000 18.998 > 33 39 F 0.18346897723796 0.56653102276204 0.75000000000000 18.998 > 33 40 F 0.68346897723796 0.56653102276204 0.75000000000000 18.998 > 33 41 F 0.31653102276204 0.06653102276204 0.00000000000000 18.998 > 41 42 F 0.81653102276204 0.06653102276204 0.00000000000000 18.998 > 41 43 F 0.31653102276204 0.56653102276204 0.00000000000000 18.998 > 41 44 F 0.81653102276204 0.56653102276204 0.00000000000000 18.998 > 41 45 F 0.31653102276204 0.06653102276204 0.50000000000000 18.998 > 41 46 F 0.81653102276204 0.06653102276204 0.50000000000000 18.998 > 41 47 F 0.31653102276204 0.56653102276204 0.50000000000000 18.998 > 41 48 F 0.81653102276204 0.56653102276204 0.50000000000000 18.998 > 41 49 F 0.06653102276204 0.18346897723796 0.00000000000000 18.998 > 49 50 F 0.56653102276204 0.18346897723796 0.00000000000000 18.998 > 49 51 F 0.06653102276204 0.68346897723796 0.00000000000000 18.998 > 49 52 F 0.56653102276204 0.68346897723796 0.00000000000000 18.998 > 49 53 F 0.06653102276204 0.18346897723796 0.50000000000000 18.998 > 49 54 F 0.56653102276204 0.18346897723796 0.50000000000000 18.998 > 49 55 F 0.06653102276204 0.68346897723796 0.50000000000000 18.998 > 49 56 F 0.56653102276204 0.68346897723796 0.50000000000000 18.998 > 49 57 F 0.43346897723796 0.18346897723796 0.25000000000000 18.998 > 57 58 F 0.93346897723796 0.18346897723796 0.25000000000000 18.998 > 57 59 F 0.43346897723796 0.68346897723796 0.25000000000000 18.998 > 57 60 F 0.93346897723796 0.68346897723796 0.25000000000000 18.998 > 57 61 F 0.43346897723796 0.18346897723796 0.75000000000000 18.998 > 57 62 F 0.93346897723796 0.18346897723796 0.75000000000000 18.998 > 57 63 F 0.43346897723796 0.68346897723796 0.75000000000000 18.998 > 57 64 F 0.93346897723796 0.68346897723796 0.75000000000000 18.998 > 57 65 F 0.43346897723796 0.31653102276204 0.00000000000000 18.998 > 33 66 F 0.93346897723796 0.31653102276204 0.00000000000000 18.998 > 33 67 F 0.43346897723796 0.81653102276204 0.00000000000000 18.998 > 33 68 F 0.93346897723796 0.81653102276204 0.00000000000000 18.998 > 33 69 F 0.43346897723796 0.31653102276204 0.50000000000000 18.998 > 33 70 F 0.93346897723796 0.31653102276204 0.50000000000000 18.998 > 33 71 F 0.43346897723796 0.81653102276204 0.50000000000000 18.998 > 33 72 F 0.93346897723796 0.81653102276204 0.50000000000000 18.998 > 33 73 F 0.06653102276204 0.31653102276204 0.25000000000000 18.998 > 41 74 F 0.56653102276204 0.31653102276204 0.25000000000000 18.998 > 41 75 F 0.06653102276204 0.81653102276204 0.25000000000000 18.998 > 41 76 F 0.56653102276204 0.81653102276204 0.25000000000000 18.998 > 41 77 F 0.06653102276204 0.31653102276204 0.75000000000000 18.998 > 41 78 F 0.56653102276204 0.31653102276204 0.75000000000000 18.998 > 41 79 F 0.06653102276204 0.81653102276204 0.75000000000000 18.998 > 41 80 F 0.56653102276204 0.81653102276204 0.75000000000000 18.998 > 41 81 F 0.31653102276204 0.43346897723796 0.25000000000000 18.998 > 49 82 F 0.81653102276204 0.43346897723796 0.25000000000000 18.998 > 49 83 F 0.31653102276204 0.93346897723796 0.25000000000000 18.998 > 49 84 F 0.81653102276204 0.93346897723796 0.25000000000000 18.998 > 49 85 F 0.31653102276204 0.43346897723796 0.75000000000000 18.998 > 49 86 F 0.81653102276204 0.43346897723796 0.75000000000000 18.998 > 49 87 F 0.31653102276204 0.93346897723796 0.75000000000000 18.998 > 49 88 F 0.81653102276204 0.93346897723796 0.75000000000000 18.998 > 49 89 F 0.18346897723796 0.43346897723796 0.00000000000000 18.998 > 57 90 F 0.68346897723796 0.43346897723796 0.00000000000000 18.998 > 57 91 F 0.18346897723796 0.93346897723796 0.00000000000000 18.998 > 57 92 F 0.68346897723796 0.93346897723796 0.00000000000000 18.998 > 57 93 F 0.18346897723796 0.43346897723796 0.50000000000000 18.998 > 57 94 F 0.68346897723796 0.43346897723796 0.50000000000000 18.998 > 57 95 F 0.18346897723796 0.93346897723796 0.50000000000000 18.998 > 57 96 F 0.68346897723796 0.93346897723796 0.50000000000000 18.998 > 57 97 Cs 0.00000000000000 0.00000000000000 0.12500000000000 132.905 > 97 98 Cs 0.50000000000000 0.00000000000000 0.12500000000000 132.905 > 97 99 Cs 0.00000000000000 0.50000000000000 0.12500000000000 132.905 > 97 100 Cs 0.50000000000000 0.50000000000000 0.12500000000000 132.905 > 97 101 Cs 0.00000000000000 0.00000000000000 0.62500000000000 132.905 > 97 102 Cs 0.50000000000000 0.00000000000000 0.62500000000000 132.905 > 97 103 Cs 0.00000000000000 0.50000000000000 0.62500000000000 132.905 > 97 104 Cs 0.50000000000000 0.50000000000000 0.62500000000000 132.905 > 97 105 Cs 0.00000000000000 0.00000000000000 0.37500000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.37500000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.37500000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.37500000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.87500000000000 132.905 > 105 110 Cs 0.50000000000000 0.00000000000000 0.87500000000000 132.905 > 105 111 Cs 0.00000000000000 0.50000000000000 0.87500000000000 132.905 > 105 112 Cs 0.50000000000000 0.50000000000000 0.87500000000000 132.905 > 105 113 Cs 0.25000000000000 0.25000000000000 0.37500000000000 132.905 > 97 114 Cs 0.75000000000000 0.25000000000000 0.37500000000000 132.905 > 97 115 Cs 0.25000000000000 0.75000000000000 0.37500000000000 132.905 > 97 116 Cs 0.75000000000000 0.75000000000000 0.37500000000000 132.905 > 97 117 Cs 0.25000000000000 0.25000000000000 0.87500000000000 132.905 > 97 118 Cs 0.75000000000000 0.25000000000000 0.87500000000000 132.905 > 97 119 Cs 0.25000000000000 0.75000000000000 0.87500000000000 132.905 > 97 120 Cs 0.75000000000000 0.75000000000000 0.87500000000000 132.905 > 97 121 Cs 0.25000000000000 0.25000000000000 0.12500000000000 132.905 > 105 122 Cs 0.75000000000000 0.25000000000000 0.12500000000000 132.905 > 105 123 Cs 0.25000000000000 0.75000000000000 0.12500000000000 132.905 > 105 124 Cs 0.75000000000000 0.75000000000000 0.12500000000000 132.905 > 105 125 Cs 0.25000000000000 0.25000000000000 0.62500000000000 132.905 > 105 126 Cs 0.75000000000000 0.25000000000000 0.62500000000000 132.905 > 105 127 Cs 0.25000000000000 0.75000000000000 0.62500000000000 132.905 > 105 128 Cs 0.75000000000000 0.75000000000000 0.62500000000000 132.905 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1586321 0.0000000 0.0000000 0.0000000 2.1586321 0.0000000 0.0000000 0.0000000 2.1633090 -------------------------- Born effective charges -------------------------- 1 H 1.2292148 -0.8810890 0.0000000 -0.8810890 1.2292148 0.0000000 0.0000000 0.0000000 0.3005108 2 H 1.2292148 0.8810890 0.0000000 0.8810890 1.2292148 0.0000000 0.0000000 0.0000000 0.3005108 3 F -1.2452348 0.2928073 0.0000000 0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 4 F -1.2452348 -0.2928073 0.0000000 -0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 5 F -1.2452348 0.2928073 0.0000000 0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 6 F -1.2452348 -0.2928073 0.0000000 -0.2928073 -1.2452348 0.0000000 0.0000000 0.0000000 -0.8650360 7 Cs 1.2612548 0.0000000 0.0000000 0.0000000 1.2612548 0.0000000 0.0000000 0.0000000 1.4295611 8 Cs 1.2612548 0.0000000 0.0000000 0.0000000 1.2612548 0.0000000 0.0000000 0.0000000 1.4295611 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (xyy) 0.00000006 (xyy) 0.00000006 (xyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 112 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 18.574 ( 0.000 0.000 0.000) 0.000 18.702 ( 0.000 0.000 0.000) 0.000 35.604 ( 0.000 0.000 0.000) 0.000 35.604 ( 0.000 0.000 0.000) 0.000 35.979 ( 0.000 0.000 0.000) 0.000 36.805 ( 0.000 0.000 0.000) 0.000 49.117 ( 0.000 0.000 0.000) 0.000 49.117 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 5.860 5.860 0.000) 8.288 0.362 ( 8.492 8.492 0.000) 12.010 0.933 ( 21.779 21.779 0.000) 30.801 1.427 ( -0.188 -0.188 0.000) 0.266 1.461 ( 0.621 0.621 0.000) 0.878 2.269 ( 0.330 0.330 0.000) 0.467 2.713 ( -3.182 -3.182 0.000) 4.500 3.075 ( -0.768 -0.768 0.000) 1.086 3.120 ( -0.423 -0.423 0.000) 0.599 3.159 ( 1.059 1.059 0.000) 1.497 3.187 ( 4.331 4.331 0.000) 6.125 3.363 ( -3.934 -3.934 0.000) 5.564 3.732 ( 1.255 1.255 0.000) 1.775 3.932 ( 0.071 0.071 0.000) 0.100 4.083 ( -0.097 -0.097 0.000) 0.137 5.047 ( -2.408 -2.408 0.000) 3.406 18.585 ( 0.509 0.509 0.000) 0.720 18.705 ( 0.093 0.093 0.000) 0.131 35.609 ( 0.242 0.242 0.000) 0.342 35.967 ( -1.581 -1.581 0.000) 2.236 35.992 ( 0.587 0.587 0.000) 0.830 36.794 ( -0.513 -0.513 0.000) 0.725 49.044 ( -3.008 -3.008 0.000) 4.255 55.119 ( -13.638 -13.638 0.000) 19.287 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 7.301 7.301 0.000) 10.325 0.681 ( 6.887 6.887 0.000) 9.739 1.419 ( -2.867 -2.867 0.000) 4.054 1.419 ( -0.162 -0.162 0.000) 0.229 1.744 ( 17.336 17.336 0.000) 24.517 2.278 ( 0.038 0.038 0.000) 0.054 2.600 ( -1.854 -1.854 0.000) 2.622 3.047 ( -0.533 -0.533 0.000) 0.754 3.098 ( -0.642 -0.642 0.000) 0.907 3.131 ( -7.020 -7.020 0.000) 9.927 3.205 ( 1.121 1.121 0.000) 1.585 3.438 ( 7.276 7.276 0.000) 10.290 3.780 ( 1.349 1.349 0.000) 1.908 3.926 ( -0.656 -0.656 0.000) 0.928 4.075 ( -0.325 -0.325 0.000) 0.460 4.912 ( -3.967 -3.967 0.000) 5.610 18.611 ( 0.681 0.681 0.000) 0.963 18.699 ( -0.469 -0.469 0.000) 0.664 35.620 ( 0.271 0.271 0.000) 0.384 35.863 ( -3.443 -3.443 0.000) 4.869 36.023 ( 0.887 0.887 0.000) 1.254 36.769 ( -0.636 -0.636 0.000) 0.900 48.933 ( -1.770 -1.770 0.000) 2.503 54.452 ( -16.851 -16.851 0.000) 23.831 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.480 5.480 0.000) 7.749 0.910 ( 4.067 4.067 0.000) 5.752 1.264 ( -3.868 -3.868 0.000) 5.470 1.413 ( -0.161 -0.161 0.000) 0.228 2.265 ( -0.618 -0.618 0.000) 0.874 2.312 ( 9.942 9.942 0.000) 14.060 2.572 ( 0.283 0.283 0.000) 0.400 2.845 ( -6.027 -6.027 0.000) 8.523 3.034 ( -0.080 -0.080 0.000) 0.113 3.071 ( -0.599 -0.599 0.000) 0.847 3.245 ( 0.748 0.748 0.000) 1.057 3.713 ( 5.334 5.334 0.000) 7.543 3.848 ( 1.524 1.524 0.000) 2.155 3.879 ( -1.052 -1.052 0.000) 1.488 4.052 ( -0.809 -0.809 0.000) 1.145 4.751 ( -3.435 -3.435 0.000) 4.858 18.629 ( -0.057 -0.057 0.000) 0.080 18.675 ( -0.313 -0.313 0.000) 0.442 35.629 ( 0.123 0.123 0.000) 0.174 35.711 ( -3.424 -3.424 0.000) 4.842 36.057 ( 0.667 0.667 0.000) 0.943 36.747 ( -0.386 -0.386 0.000) 0.545 48.914 ( 0.535 0.535 0.000) 0.756 53.879 ( -10.045 -10.045 0.000) 14.206 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 3.036 ( -0.000 -0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 18.619 ( 0.000 0.000 0.000) 0.000 18.675 ( 0.000 0.000 0.000) 0.000 35.631 ( 0.000 0.000 0.000) 0.000 35.632 ( 0.000 0.000 0.000) 0.000 36.072 ( 0.000 0.000 0.000) 0.000 36.739 ( 0.000 0.000 0.000) 0.000 48.933 ( 0.000 0.000 0.000) 0.000 53.671 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/100) ======================= q-point: (-0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -0.000 -14.306 -6.501) 15.714 0.441 ( -0.000 -11.524 -10.098) 15.323 0.763 ( -0.000 -16.428 -20.736) 26.455 1.439 ( -0.000 0.538 -1.505) 1.598 1.468 ( -0.000 -1.940 -1.149) 2.255 2.255 ( 0.000 -0.316 1.399) 1.435 2.799 ( 0.000 -1.352 1.561) 2.065 2.946 ( 0.000 -7.755 6.874) 10.363 3.092 ( 0.000 0.493 0.260) 0.557 3.111 ( -0.000 -0.646 -0.083) 0.652 3.163 ( -0.000 -4.513 0.744) 4.574 3.690 ( -0.000 15.069 -13.772) 20.414 3.703 ( -0.000 -0.952 0.469) 1.061 3.905 ( 0.000 2.671 -0.116) 2.674 4.134 ( -0.000 0.102 -5.511) 5.512 5.142 ( 0.000 8.448 -2.909) 8.935 18.574 ( 0.000 -0.492 0.426) 0.651 18.696 ( 0.000 0.646 -0.115) 0.656 35.620 ( -0.000 -1.730 0.179) 1.739 35.762 ( 0.000 -7.237 7.434) 10.375 36.254 ( -0.000 9.012 -11.377) 14.514 36.772 ( 0.000 0.556 2.943) 2.995 49.134 ( -0.000 -0.578 -2.537) 2.602 52.471 ( 0.000 -131.159 166.485) 211.944 ======================= Grid point 11 (7/100) ======================= q-point: (-0.13 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 14.608 -6.994 -4.578) 16.831 0.720 ( 7.945 2.952 -13.900) 16.280 1.367 ( 11.058 11.265 -1.221) 15.833 1.452 ( 3.918 3.617 -2.429) 5.859 1.494 ( 2.862 0.740 -2.866) 4.118 2.260 ( 0.912 -0.906 2.669) 2.962 2.714 ( 2.098 -7.748 0.092) 8.027 3.033 ( -0.710 -0.751 3.444) 3.595 3.107 ( -0.519 1.986 0.384) 2.088 3.158 ( -0.586 2.627 -1.400) 3.034 3.320 ( 6.842 0.901 0.499) 6.919 3.352 ( -6.659 -4.986 -8.308) 11.757 3.742 ( 0.649 1.752 0.788) 2.028 3.886 ( -3.785 3.621 0.018) 5.239 4.130 ( -0.365 0.014 -5.644) 5.655 4.986 ( -1.947 -5.373 3.098) 6.500 18.596 ( 1.020 0.426 0.440) 1.190 18.689 ( -1.110 0.802 0.216) 1.386 35.638 ( 2.264 -1.798 0.089) 2.892 35.854 ( 0.146 0.106 3.973) 3.977 36.116 ( -2.226 -1.516 -8.161) 8.594 36.752 ( -0.778 -0.455 2.996) 3.129 49.088 ( 1.938 -4.690 -7.314) 8.902 53.778 ( -3.789 10.933 80.459) 81.287 ======================= Grid point 12 (8/100) ======================= q-point: (-0.13 -0.01 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 11.949 -1.319 -2.905) 12.368 0.934 ( 6.084 3.369 -10.696) 12.759 1.335 ( -3.802 -3.359 0.760) 5.130 1.472 ( 0.698 -0.622 -4.205) 4.307 2.042 ( 10.753 13.991 0.579) 17.655 2.253 ( 1.582 -2.276 4.390) 5.192 2.630 ( 3.063 -5.071 -0.780) 5.975 2.925 ( -5.753 -4.791 3.685) 8.344 3.069 ( -2.112 -0.668 -2.394) 3.261 3.142 ( -2.212 -1.515 -6.036) 6.605 3.199 ( -1.075 2.648 0.557) 2.912 3.565 ( 8.748 1.718 5.647) 10.553 3.817 ( 2.121 3.123 -0.431) 3.799 3.873 ( -3.855 2.627 -0.195) 4.669 4.117 ( -0.872 -0.160 -6.137) 6.201 4.832 ( -0.311 -6.992 3.852) 7.989 18.626 ( 0.775 0.366 0.034) 0.857 18.673 ( -1.314 0.217 0.419) 1.396 35.644 ( 1.752 -1.620 0.010) 2.387 35.775 ( -3.463 -3.175 0.858) 4.776 36.092 ( 0.458 0.059 -4.875) 4.897 36.727 ( -0.524 -0.567 3.145) 3.239 49.074 ( 3.889 -2.273 -13.773) 14.491 53.545 ( -24.581 5.577 41.323) 48.404 ======================= Grid point 13 (9/100) ======================= q-point: (-0.13 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 6.867 -1.578 -2.088) 7.349 1.074 ( 2.028 1.313 -8.780) 9.106 1.202 ( -0.807 -2.971 -0.053) 3.079 1.473 ( 0.022 -0.091 -5.819) 5.820 2.223 ( 1.465 -2.405 5.262) 5.968 2.391 ( 1.503 6.643 4.511) 8.170 2.626 ( 4.113 -3.279 0.311) 5.269 2.720 ( -4.590 -2.056 0.948) 5.118 3.052 ( -0.038 0.410 -1.896) 1.940 3.090 ( -1.124 -0.479 -3.296) 3.515 3.230 ( -1.323 2.261 0.604) 2.689 3.702 ( 4.178 -1.167 8.457) 9.505 3.836 ( -2.391 1.183 -0.734) 2.767 3.955 ( 2.196 3.952 -0.918) 4.613 4.080 ( -1.211 -1.424 -7.262) 7.498 4.715 ( 2.626 -5.995 3.118) 7.250 18.623 ( -0.711 -0.120 -0.251) 0.764 18.669 ( 0.178 0.268 0.364) 0.486 35.644 ( 1.010 -1.324 0.053) 1.666 35.652 ( -1.674 -1.988 0.159) 2.603 36.107 ( 0.500 0.028 -3.838) 3.871 36.711 ( -0.044 -0.366 3.310) 3.330 49.124 ( 3.550 -1.518 -17.954) 18.364 53.236 ( -21.231 12.661 30.909) 39.578 ======================= Grid point 17 (10/100) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 -12.412 -5.634) 13.631 0.837 ( -0.000 -10.314 -8.337) 13.262 1.350 ( -0.000 -4.372 -10.097) 11.003 1.517 ( -0.000 -5.307 -9.980) 11.303 1.525 ( -0.000 -0.624 -1.415) 1.546 2.204 ( 0.000 -0.733 5.198) 5.249 2.783 ( 0.000 -2.141 3.429) 4.043 2.970 ( 0.000 -2.796 2.673) 3.868 3.075 ( 0.000 0.645 0.253) 0.693 3.125 ( -0.000 -0.131 -0.083) 0.155 3.265 ( -0.000 -7.857 2.812) 8.345 3.632 ( -0.000 9.887 -8.131) 12.801 3.702 ( 0.000 0.597 0.216) 0.635 3.837 ( 0.000 4.086 -0.323) 4.099 4.284 ( -0.000 0.399 -10.803) 10.810 4.974 ( 0.000 5.798 4.998) 7.655 18.581 ( -0.000 -1.085 0.493) 1.192 18.681 ( 0.000 1.140 -0.279) 1.174 35.663 ( -0.000 -2.648 0.174) 2.654 35.772 ( 0.000 -3.195 3.099) 4.451 36.302 ( -0.000 4.379 -8.658) 9.703 36.676 ( 0.000 0.862 5.646) 5.712 49.311 ( -0.000 -6.724 -10.659) 12.602 51.886 ( 0.000 -38.452 82.594) 91.106 ======================= Grid point 18 (11/100) ======================= q-point: (-0.27 -0.02 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 2.326 -2.326 -10.579) 11.078 0.801 ( 9.843 -9.843 -8.541) 16.331 1.304 ( 7.067 -7.067 -20.457) 22.768 1.470 ( -0.860 0.860 -0.778) 1.444 1.527 ( 2.440 -2.440 -5.720) 6.680 2.191 ( -0.767 0.767 5.136) 5.250 2.714 ( -1.870 1.870 0.267) 2.658 2.920 ( 2.845 -2.845 5.648) 6.934 3.095 ( 0.676 -0.676 0.345) 1.017 3.153 ( 3.184 -3.184 1.786) 4.844 3.162 ( 2.512 -2.512 0.088) 3.554 3.690 ( 1.433 -1.433 2.156) 2.959 3.731 ( -8.551 8.551 -6.752) 13.851 3.929 ( -0.252 0.252 -0.041) 0.359 4.288 ( -0.179 0.179 -11.008) 11.011 5.050 ( -8.000 8.000 1.736) 11.446 18.571 ( 0.440 -0.440 0.419) 0.750 18.699 ( -0.183 0.183 -0.010) 0.259 35.605 ( 0.365 -0.365 0.170) 0.543 35.736 ( 3.763 -3.763 3.051) 6.134 36.360 ( -4.375 4.375 -8.173) 10.250 36.686 ( -0.552 0.552 5.617) 5.671 49.194 ( 1.707 -1.707 -7.622) 7.995 51.273 ( 57.468 -57.468 80.714) 114.542 ======================= Grid point 20 (12/100) ======================= q-point: (-0.27 -0.02 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 11.594 -6.704 -4.522) 14.135 1.112 ( 6.261 2.517 -11.653) 13.466 1.370 ( -2.427 -1.408 0.736) 2.901 1.529 ( -0.242 1.850 -2.321) 2.978 1.812 ( 9.136 9.950 -5.784) 14.694 2.207 ( 2.355 -2.735 6.234) 7.203 2.767 ( 3.303 -6.182 0.531) 7.029 2.934 ( -2.096 -3.489 3.400) 5.303 3.081 ( -1.248 2.101 -0.181) 2.450 3.145 ( -2.579 2.059 -0.307) 3.314 3.366 ( -7.222 -4.405 -9.593) 12.790 3.451 ( 9.383 -0.480 5.525) 10.900 3.739 ( 1.244 3.214 1.219) 3.655 3.805 ( -4.380 4.029 -0.721) 5.995 4.274 ( -0.291 -0.268 -10.119) 10.127 4.853 ( -0.723 -4.927 7.824) 9.274 18.613 ( 1.439 0.370 0.438) 1.549 18.660 ( -1.554 0.496 -0.087) 1.634 35.687 ( 2.448 -2.230 -0.012) 3.312 35.796 ( -1.186 -1.013 1.530) 2.185 36.229 ( -1.211 -0.904 -8.139) 8.278 36.655 ( -0.642 -0.463 5.736) 5.790 49.445 ( 8.329 -1.086 -20.603) 22.249 52.290 ( -11.836 13.125 63.106) 65.534 ======================= Grid point 21 (13/100) ======================= q-point: (-0.27 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 8.894 -3.456 -3.017) 10.008 1.178 ( -2.594 -1.564 -1.016) 3.195 1.328 ( 4.495 -0.420 -9.207) 10.254 1.564 ( -1.829 2.916 -5.123) 6.172 2.112 ( 0.361 6.333 4.104) 7.555 2.205 ( 4.482 -2.785 7.129) 8.870 2.707 ( 2.943 -5.002 0.185) 5.807 2.761 ( -4.998 -4.398 1.512) 6.827 3.079 ( -0.775 0.883 -2.104) 2.410 3.161 ( -0.776 2.877 0.654) 3.051 3.201 ( -3.504 -1.696 -6.169) 7.294 3.590 ( 6.598 -2.195 7.424) 10.172 3.801 ( -3.864 3.776 -1.134) 5.521 3.871 ( 2.971 3.806 0.984) 4.927 4.260 ( 0.541 -1.354 -8.864) 8.983 4.754 ( 2.652 -6.354 7.407) 10.112 18.629 ( -1.237 0.140 -0.332) 1.289 18.653 ( 0.834 0.409 0.492) 1.051 35.683 ( 1.328 -2.223 -0.202) 2.598 35.699 ( -2.345 -2.864 0.359) 3.719 36.213 ( 0.474 -0.406 -7.045) 7.073 36.635 ( -0.055 -0.676 5.909) 5.948 49.603 ( 6.567 0.621 -30.707) 31.407 52.145 ( -27.391 17.312 48.060) 57.963 ======================= Grid point 22 (14/100) ======================= q-point: (-0.27 -0.02 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 1.310 -1.310 -0.549) 1.932 1.133 ( 2.808 -2.808 0.388) 3.991 1.397 ( 2.921 -2.921 -12.977) 13.619 1.570 ( -2.893 2.893 -5.763) 7.067 2.132 ( 0.550 -0.550 7.552) 7.592 2.254 ( -0.403 0.403 8.441) 8.461 2.647 ( -1.109 1.109 0.127) 1.573 2.689 ( 3.290 -3.290 1.201) 4.805 3.098 ( -0.222 0.222 -2.594) 2.613 3.137 ( -1.025 1.025 -4.470) 4.699 3.189 ( -1.421 1.421 0.287) 2.030 3.635 ( 4.042 -4.042 7.592) 9.504 3.799 ( -3.563 3.563 -1.649) 5.302 3.952 ( -0.484 0.484 1.180) 1.364 4.248 ( 2.014 -2.014 -7.997) 8.489 4.714 ( 5.268 -5.268 6.701) 10.020 18.614 ( -0.736 0.736 -0.402) 1.116 18.669 ( 0.369 -0.369 0.346) 0.626 35.627 ( -0.086 0.086 0.055) 0.133 35.681 ( 2.013 -2.013 -0.133) 2.851 36.216 ( 0.533 -0.533 -6.645) 6.688 36.627 ( 0.489 -0.489 6.013) 6.052 49.686 ( 1.884 -1.884 -34.806) 34.908 52.024 ( -24.689 24.689 44.047) 56.207 ======================= Grid point 26 (15/100) ======================= q-point: (-0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 -8.952 -3.210) 9.510 1.168 ( -0.000 -8.665 -6.057) 10.572 1.390 ( 0.000 3.410 -1.229) 3.624 1.512 ( 0.000 3.824 0.175) 3.828 1.916 ( -0.000 -4.062 -13.724) 14.313 2.107 ( 0.000 -2.009 7.946) 8.196 2.794 ( -0.000 -4.867 2.496) 5.470 2.956 ( 0.000 0.604 1.417) 1.540 3.054 ( 0.000 0.823 0.004) 0.823 3.104 ( 0.000 1.519 0.744) 1.691 3.359 ( 0.000 -8.499 5.397) 10.068 3.595 ( -0.000 8.326 -7.616) 11.283 3.680 ( 0.000 0.133 0.720) 0.733 3.761 ( 0.000 3.828 -0.439) 3.853 4.496 ( -0.000 0.961 -12.963) 12.998 4.738 ( 0.000 3.534 9.526) 10.161 18.600 ( -0.000 -1.548 0.400) 1.598 18.660 ( 0.000 1.499 -0.378) 1.546 35.716 ( -0.000 -2.506 -0.063) 2.507 35.773 ( 0.000 -0.907 1.457) 1.716 36.398 ( -0.000 1.868 -8.425) 8.630 36.535 ( 0.000 0.680 7.618) 7.648 49.864 ( -0.000 -15.661 -24.803) 29.333 51.033 ( 0.000 -2.954 52.825) 52.908 ======================= Grid point 27 (16/100) ======================= q-point: (-0.40 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -4.263 -8.137 -7.816) 12.061 1.135 ( 8.506 -8.881 -6.277) 13.806 1.432 ( -2.298 3.616 -0.654) 4.334 1.597 ( 3.390 -0.618 -5.819) 6.763 1.871 ( 4.210 -4.682 -16.619) 17.772 2.043 ( -2.883 -0.299 8.908) 9.368 2.697 ( -2.120 -1.175 1.373) 2.786 2.865 ( -3.311 -1.695 4.143) 5.568 3.085 ( 1.698 0.212 0.897) 1.932 3.166 ( 2.961 -1.231 1.777) 3.666 3.223 ( 0.993 -4.583 2.592) 5.358 3.667 ( -0.058 1.880 -0.707) 2.009 3.696 ( -3.967 3.627 -3.029) 6.170 3.898 ( 2.421 2.991 -0.657) 3.904 4.511 ( -0.867 1.273 -13.691) 13.777 4.807 ( -5.695 8.090 5.821) 11.479 18.578 ( 0.469 -1.024 0.377) 1.187 18.688 ( 0.049 0.938 -0.169) 0.955 35.633 ( -1.482 -2.326 0.169) 2.763 35.753 ( 1.514 -2.037 1.765) 3.092 36.433 ( -1.872 2.992 -8.023) 8.765 36.547 ( -0.511 0.891 7.526) 7.595 49.585 ( 4.943 -14.293 -18.174) 23.644 50.903 ( 19.713 -25.639 55.381) 64.133 ======================= Grid point 30 (17/100) ======================= q-point: (-0.40 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 6.377 -5.526 -3.062) 8.977 1.220 ( -4.178 -4.528 2.128) 6.519 1.443 ( 4.649 4.707 -5.410) 8.546 1.504 ( -3.180 6.053 1.142) 6.932 2.001 ( -0.128 2.450 -5.284) 5.826 2.131 ( 2.612 -1.710 8.043) 8.628 2.819 ( 0.287 -5.171 -0.564) 5.209 2.836 ( -1.792 -4.848 1.158) 5.297 3.082 ( -0.389 1.751 -1.011) 2.059 3.096 ( -0.179 2.248 0.560) 2.323 3.377 ( -7.161 -2.646 -7.336) 10.587 3.511 ( 8.151 -2.807 7.001) 11.106 3.741 ( -3.390 3.904 -1.175) 5.303 3.763 ( 3.223 4.236 1.250) 5.467 4.474 ( 0.559 -1.738 -10.829) 10.981 4.679 ( 0.949 -3.059 10.990) 11.447 18.630 ( -1.582 0.279 -0.366) 1.647 18.637 ( 1.533 0.290 0.413) 1.613 35.734 ( 1.231 -1.818 -0.502) 2.252 35.743 ( -1.773 -1.974 0.534) 2.706 36.371 ( -0.018 -0.576 -8.360) 8.379 36.522 ( 0.083 -0.600 7.659) 7.683 50.184 ( 10.248 4.482 -37.141) 38.789 50.958 ( -18.812 9.689 45.244) 49.948 ======================= Grid point 31 (18/100) ======================= q-point: ( 0.60 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -5.536 -0.999 4.617) 7.277 1.239 ( 6.644 -4.262 -1.332) 8.005 1.512 ( -5.334 6.072 1.405) 8.203 1.659 ( 5.815 2.025 -9.215) 11.083 1.959 ( -5.964 0.749 4.690) 7.624 2.151 ( 2.541 -1.811 7.242) 7.886 2.670 ( -2.581 -2.834 -0.209) 3.839 2.742 ( 0.810 -3.624 -0.711) 3.781 3.109 ( -0.142 2.202 -1.405) 2.616 3.168 ( 1.537 1.133 -0.690) 2.030 3.228 ( -3.873 -0.910 -4.977) 6.372 3.582 ( 5.755 -3.986 7.099) 9.970 3.753 ( -3.397 3.859 -1.788) 5.443 3.906 ( 2.269 2.251 0.971) 3.341 4.452 ( 3.099 -3.834 -7.855) 9.274 4.651 ( 3.178 -3.819 10.500) 11.616 18.608 ( -1.286 0.611 -0.424) 1.486 18.669 ( 1.072 -0.127 0.255) 1.110 35.643 ( -1.947 -1.645 -0.023) 2.549 35.729 ( 1.516 -1.813 -0.630) 2.446 36.368 ( 0.736 -0.696 -8.046) 8.109 36.515 ( 0.843 -1.034 7.684) 7.799 50.417 ( 0.624 5.980 -46.612) 46.998 50.769 ( -23.647 17.262 40.582) 50.041 ======================= Grid point 34 (19/100) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 -2.138 3.580) 4.170 1.286 ( 0.000 7.038 0.851) 7.090 1.372 ( 0.000 4.803 0.959) 4.898 1.407 ( -0.000 -6.263 -2.429) 6.717 1.973 ( 0.000 1.212 8.676) 8.761 2.148 ( -0.000 1.804 -9.508) 9.677 2.885 ( -0.000 -5.739 0.292) 5.746 2.894 ( 0.000 4.003 -0.578) 4.045 3.058 ( 0.000 1.104 0.603) 1.258 3.066 ( -0.000 -1.656 -0.399) 1.703 3.412 ( 0.000 -8.561 7.684) 11.504 3.550 ( -0.000 9.731 -7.183) 12.095 3.693 ( -0.000 -2.638 0.668) 2.721 3.706 ( 0.000 2.267 -0.695) 2.371 4.493 ( 0.000 1.067 11.496) 11.546 4.712 ( -0.000 0.547 -11.815) 11.828 18.627 ( -0.000 -1.672 0.377) 1.714 18.634 ( 0.000 1.680 -0.408) 1.729 35.753 ( 0.000 0.914 0.595) 1.090 35.765 ( -0.000 -1.541 -0.629) 1.665 36.378 ( 0.000 -0.175 8.417) 8.418 36.529 ( -0.000 0.191 -7.626) 7.628 50.136 ( 0.000 9.530 33.960) 35.272 50.851 ( -0.000 -18.529 -42.304) 46.184 ======================= Grid point 35 (20/100) ======================= q-point: (-0.54 -0.04 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -4.884 -6.935 -4.061) 9.404 1.330 ( -4.499 6.149 0.170) 7.621 1.377 ( 6.770 -6.056 -1.664) 9.234 1.580 ( 5.096 5.537 3.082) 8.132 1.959 ( -0.381 -3.652 3.577) 5.127 2.173 ( -0.486 1.448 -11.706) 11.806 2.731 ( -2.460 -4.703 0.891) 5.382 2.842 ( -5.797 -0.876 1.431) 6.035 3.066 ( 1.615 -0.179 0.734) 1.782 3.130 ( 2.582 1.498 1.341) 3.272 3.250 ( -0.868 -5.110 5.103) 7.274 3.657 ( -2.233 4.456 -4.618) 6.794 3.685 ( 1.208 -0.631 0.379) 1.415 3.843 ( 3.745 4.164 -1.563) 5.814 4.529 ( -3.173 5.378 8.593) 10.622 4.718 ( -2.454 2.570 -12.505) 13.000 18.598 ( 0.358 -1.475 0.354) 1.558 18.668 ( 0.111 1.384 -0.313) 1.423 35.686 ( -2.242 -2.965 0.097) 3.719 35.752 ( -0.338 -0.214 0.897) 0.982 36.380 ( -0.463 0.768 8.183) 8.232 36.536 ( -0.884 1.271 -7.475) 7.634 50.277 ( 6.463 -2.140 39.927) 40.503 50.475 ( 10.486 -26.414 -31.846) 42.683 ======================= Grid point 36 (21/100) ======================= q-point: (-0.54 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 2.080 -2.080 -6.768) 7.379 1.356 ( -4.771 4.771 0.484) 6.765 1.386 ( 7.010 -7.010 -2.761) 10.291 1.766 ( -2.880 2.880 12.512) 13.158 1.831 ( 4.576 -4.576 -7.796) 10.132 2.185 ( -0.866 0.866 -12.108) 12.170 2.647 ( -0.381 0.381 1.366) 1.469 2.756 ( -0.967 0.967 1.296) 1.884 3.099 ( 1.114 -1.114 1.158) 1.955 3.152 ( 2.190 -2.190 4.054) 5.102 3.201 ( -0.011 0.011 1.767) 1.767 3.686 ( -4.488 4.488 -5.676) 8.515 3.688 ( 3.004 -3.004 2.189) 4.780 3.931 ( -0.123 0.123 -0.700) 0.721 4.558 ( -6.782 6.782 6.432) 11.548 4.719 ( -3.204 3.204 -12.435) 13.235 18.585 ( 0.877 -0.877 0.378) 1.297 18.686 ( -0.558 0.558 -0.174) 0.809 35.619 ( 0.364 -0.364 0.086) 0.521 35.744 ( 0.069 -0.069 1.064) 1.068 36.384 ( -0.802 0.802 8.040) 8.120 36.540 ( -1.568 1.568 -7.369) 7.695 50.292 ( 21.485 -21.485 -29.169) 42.119 50.323 ( 9.279 -9.279 42.596) 44.571 ======================= Grid point 39 (22/100) ======================= q-point: ( 0.46 -0.04 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -9.544 -6.104 4.854) 12.325 1.286 ( -4.034 4.237 6.347) 8.632 1.356 ( 1.851 -1.300 -0.416) 2.300 1.577 ( 2.605 5.120 2.311) 6.192 1.962 ( -3.678 4.055 10.138) 11.522 2.075 ( -2.531 -3.023 -7.484) 8.459 2.752 ( -3.775 -3.816 -1.108) 5.481 2.878 ( 0.577 -5.344 -2.476) 5.918 3.078 ( 0.301 2.147 -0.452) 2.215 3.145 ( 2.632 2.238 -0.343) 3.472 3.348 ( -7.325 -0.946 -5.467) 9.189 3.532 ( 7.609 -4.590 8.015) 11.966 3.712 ( -1.766 3.106 -1.622) 3.924 3.821 ( 4.142 3.996 0.992) 5.841 4.484 ( 1.171 -1.131 12.287) 12.395 4.694 ( 2.835 -3.958 -8.971) 10.207 18.605 ( -1.497 0.400 -0.416) 1.605 18.663 ( 1.466 0.239 0.253) 1.507 35.687 ( -2.717 -2.258 -0.027) 3.533 35.771 ( 0.357 -0.594 -1.176) 1.365 36.386 ( 1.491 -1.030 8.461) 8.653 36.529 ( 0.704 -0.501 -7.608) 7.657 49.904 ( -15.809 4.234 28.402) 32.779 51.168 ( -0.140 11.449 -55.374) 56.545 ======================= Grid point 40 (23/100) ======================= q-point: ( 0.46 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -3.412 3.412 7.682) 9.072 1.287 ( -6.354 6.354 8.327) 12.251 1.368 ( 3.931 -3.931 -0.896) 5.631 1.677 ( -3.606 3.606 8.216) 9.671 1.974 ( -5.075 5.075 9.973) 12.287 1.981 ( 2.283 -2.283 -10.309) 10.803 2.657 ( 1.065 -1.065 0.290) 1.534 2.814 ( 1.819 -1.819 -4.593) 5.264 3.117 ( -1.030 1.030 -0.791) 1.658 3.220 ( 0.698 -0.698 -0.295) 1.030 3.234 ( -3.218 3.218 -4.767) 6.590 3.561 ( 5.935 -5.935 7.901) 11.527 3.729 ( -2.697 2.697 -2.168) 4.387 3.921 ( 0.185 -0.185 0.356) 0.442 4.486 ( 1.510 -1.510 12.264) 12.448 4.679 ( 5.800 -5.800 -6.463) 10.443 18.593 ( -0.940 0.940 -0.441) 1.401 18.684 ( 0.550 -0.550 0.015) 0.778 35.620 ( -0.323 0.323 -0.046) 0.458 35.767 ( 0.305 -0.305 -1.404) 1.468 36.391 ( 1.887 -1.887 8.417) 8.830 36.532 ( 0.828 -0.828 -7.538) 7.628 49.763 ( -12.000 12.000 26.903) 31.809 51.287 ( -14.251 14.251 -61.236) 64.467 ======================= Grid point 42 (24/100) ======================= q-point: ( 0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 7.777 9.825) 12.531 1.058 ( 0.000 11.018 3.395) 11.529 1.374 ( 0.000 -0.604 0.422) 0.737 1.514 ( -0.000 -1.855 -0.153) 1.861 1.694 ( 0.000 9.526 9.656) 13.565 2.237 ( -0.000 2.539 -5.791) 6.323 2.845 ( -0.000 3.555 -2.845) 4.553 2.979 ( -0.000 -2.057 -1.200) 2.381 3.053 ( -0.000 -1.157 0.060) 1.158 3.110 ( -0.000 -1.533 0.011) 1.533 3.426 ( 0.000 -9.160 10.146) 13.670 3.458 ( 0.000 10.644 -5.133) 11.817 3.701 ( -0.000 0.146 -1.176) 1.185 3.752 ( -0.000 -4.006 0.522) 4.040 4.276 ( 0.000 -0.145 10.422) 10.423 4.908 ( -0.000 -1.066 -8.396) 8.464 18.609 ( 0.000 1.544 -0.507) 1.626 18.653 ( -0.000 -1.521 0.327) 1.556 35.715 ( 0.000 2.146 0.100) 2.148 35.804 ( -0.000 -0.027 -1.932) 1.932 36.240 ( 0.000 -1.713 8.303) 8.478 36.660 ( -0.000 -0.641 -5.697) 5.733 49.464 ( 0.000 7.784 17.912) 19.530 52.134 ( -0.000 -9.660 -63.488) 64.219 ======================= Grid point 43 (25/100) ======================= q-point: ( 0.33 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -4.259 7.109 4.282) 9.328 1.216 ( -2.341 3.569 3.902) 5.783 1.346 ( -1.227 1.360 2.722) 3.281 1.499 ( 3.390 -2.441 1.238) 4.357 1.944 ( 8.012 3.315 1.189) 8.751 2.277 ( -2.880 4.303 -7.145) 8.823 2.818 ( -5.252 0.225 -0.439) 5.275 2.859 ( -4.347 -4.223 -1.248) 6.188 3.059 ( 1.082 -0.685 1.376) 1.880 3.104 ( 2.480 -0.913 -0.317) 2.661 3.241 ( -2.010 -5.066 7.226) 9.051 3.636 ( -2.312 7.654 -6.418) 10.253 3.720 ( 3.534 -3.706 1.014) 5.221 3.788 ( 4.191 3.949 -1.513) 5.954 4.284 ( -0.885 1.833 9.566) 9.780 4.870 ( -4.418 2.156 -9.171) 10.405 18.624 ( 0.290 -1.579 0.303) 1.633 18.645 ( 0.318 1.394 -0.433) 1.494 35.725 ( -1.654 0.782 0.432) 1.880 35.754 ( -2.153 -2.408 -0.599) 3.285 36.222 ( -0.383 0.322 7.431) 7.448 36.648 ( -0.503 0.034 -5.747) 5.769 49.600 ( -0.268 6.171 25.427) 26.167 51.809 ( 13.606 -32.513 -44.394) 56.684 ======================= Grid point 44 (26/100) ======================= q-point: ( 0.33 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -1.422 -2.480 -1.876) 3.419 1.223 ( -4.813 6.693 0.388) 8.253 1.431 ( 0.101 4.741 10.533) 11.551 1.509 ( 2.560 -3.207 3.766) 5.570 2.068 ( 5.626 -4.340 -5.687) 9.101 2.302 ( -3.914 4.907 -8.332) 10.431 2.660 ( -2.358 -4.178 0.803) 4.864 2.755 ( -3.244 1.466 -1.959) 4.063 3.077 ( 1.484 0.232 1.966) 2.474 3.132 ( 0.314 -2.558 3.519) 4.362 3.161 ( 0.971 -0.170 1.854) 2.100 3.705 ( -2.725 4.461 -6.185) 8.098 3.721 ( 3.839 -3.787 1.685) 5.650 3.927 ( 1.792 2.043 -1.344) 3.032 4.309 ( -3.621 4.699 7.482) 9.549 4.832 ( -5.789 4.678 -8.597) 11.372 18.600 ( 0.541 -1.284 0.336) 1.434 18.674 ( -0.113 0.945 -0.263) 0.988 35.643 ( -1.567 -2.058 0.037) 2.587 35.719 ( -1.551 1.120 0.407) 1.956 36.227 ( -0.520 0.793 6.829) 6.894 36.642 ( -0.829 0.673 -5.824) 5.921 49.697 ( 0.659 2.235 30.727) 30.815 51.496 ( 25.331 -34.377 -35.990) 55.846 ======================= Grid point 48 (27/100) ======================= q-point: ( 0.33 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -11.236 -5.559 7.291) 14.502 0.974 ( -7.277 5.475 11.668) 14.802 1.411 ( 0.511 2.718 2.246) 3.563 1.493 ( -4.113 0.401 4.006) 5.755 1.617 ( -7.719 7.806 10.045) 14.880 2.182 ( -0.179 -1.914 -5.820) 6.129 2.712 ( -1.575 -5.008 -0.278) 5.257 2.951 ( -0.288 -1.477 -4.872) 5.100 3.099 ( 0.367 1.853 -0.558) 1.969 3.179 ( 0.219 3.436 0.372) 3.463 3.276 ( -7.352 0.968 -2.958) 7.984 3.539 ( 9.405 -7.268 9.518) 15.227 3.719 ( -1.105 1.878 -1.753) 2.797 3.889 ( 3.433 2.956 0.291) 4.540 4.282 ( 0.402 -0.148 10.566) 10.575 4.909 ( 4.913 -5.515 -4.999) 8.919 18.586 ( -1.071 0.505 -0.500) 1.286 18.687 ( 0.997 0.358 -0.028) 1.060 35.636 ( -2.295 -1.654 -0.139) 2.833 35.793 ( -1.511 1.134 -2.607) 3.220 36.276 ( 3.383 -2.133 8.708) 9.583 36.671 ( 0.837 -0.497 -5.665) 5.748 49.285 ( -6.678 -0.872 13.708) 15.273 52.181 ( -25.013 22.838 -81.686) 88.429 ======================= Grid point 50 (28/100) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 9.193 11.702) 14.881 0.727 ( 0.000 14.483 3.578) 14.918 1.160 ( 0.000 19.514 7.183) 20.794 1.427 ( 0.000 -0.294 2.228) 2.247 1.508 ( 0.000 1.546 0.493) 1.623 2.271 ( -0.000 1.390 -2.122) 2.537 2.840 ( -0.000 2.488 -2.411) 3.464 3.029 ( -0.000 1.054 -4.016) 4.152 3.078 ( -0.000 -0.877 -0.156) 0.891 3.117 ( 0.000 -0.075 0.623) 0.628 3.309 ( 0.000 9.482 -1.705) 9.634 3.420 ( 0.000 -11.002 13.065) 17.081 3.720 ( -0.000 0.249 -0.834) 0.870 3.832 ( -0.000 -4.240 0.218) 4.246 4.130 ( 0.000 -0.378 5.626) 5.639 5.051 ( -0.000 -1.998 -3.145) 3.726 18.591 ( 0.000 1.124 -0.539) 1.246 18.677 ( -0.000 -1.193 0.161) 1.203 35.666 ( 0.000 2.503 -0.097) 2.505 35.847 ( -0.000 1.694 -5.069) 5.345 36.136 ( 0.000 -3.350 8.937) 9.544 36.757 ( -0.000 -0.817 -2.977) 3.087 49.157 ( 0.000 1.778 5.693) 5.964 53.611 ( -0.000 4.991 -92.613) 92.747 ======================= Grid point 51 (29/100) ======================= q-point: ( 0.20 -0.05 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -3.035 11.064 4.668) 12.386 0.906 ( -3.243 10.679 8.402) 13.970 1.377 ( -0.707 -2.052 0.014) 2.170 1.498 ( -1.587 -0.085 1.033) 1.896 1.742 ( 14.127 13.148 2.128) 19.416 2.298 ( -1.845 2.954 -3.428) 4.887 2.776 ( -8.230 3.436 -0.505) 8.933 2.999 ( -2.096 -3.336 -3.422) 5.218 3.070 ( 0.976 -2.646 0.875) 2.953 3.136 ( 2.335 -1.392 0.666) 2.799 3.196 ( -2.882 -5.249 7.831) 9.858 3.545 ( 0.402 11.788 -4.251) 12.538 3.753 ( 2.830 0.673 -0.175) 2.914 3.796 ( 4.261 -4.651 0.217) 6.312 4.119 ( -0.054 -0.567 6.189) 6.215 4.972 ( -5.735 0.508 -4.641) 7.395 18.619 ( 0.183 1.206 -0.247) 1.244 18.660 ( 0.892 -1.574 -0.116) 1.813 35.687 ( -2.177 2.229 0.013) 3.116 35.827 ( -1.746 -2.496 -1.792) 3.534 36.095 ( -0.332 -0.010 5.865) 5.875 36.737 ( -0.390 -0.592 -3.050) 3.131 49.152 ( -4.514 4.105 10.715) 12.330 53.362 ( 10.070 -33.427 -46.861) 58.435 ======================= Grid point 52 (30/100) ======================= q-point: ( 0.20 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -3.045 9.349 1.877) 10.010 1.057 ( -0.413 6.324 8.194) 10.359 1.271 ( -3.504 -1.961 -0.217) 4.021 1.475 ( -0.095 -0.501 3.806) 3.840 2.175 ( 10.143 2.084 -2.386) 10.626 2.321 ( -2.759 4.988 -4.809) 7.458 2.716 ( -5.389 4.687 -0.606) 7.168 2.786 ( -4.380 -7.274 -1.032) 8.553 3.043 ( 0.430 -0.616 1.610) 1.777 3.102 ( -0.676 -1.798 4.078) 4.508 3.171 ( 3.202 -1.618 -0.300) 3.600 3.727 ( -1.042 6.036 -7.120) 9.392 3.784 ( 3.788 -4.527 0.620) 5.935 3.882 ( 3.076 4.518 -0.056) 5.466 4.105 ( -1.060 0.381 7.441) 7.526 4.864 ( -7.832 3.295 -4.243) 9.497 18.624 ( 0.084 -1.209 0.195) 1.228 18.661 ( 0.454 0.533 -0.345) 0.781 35.680 ( -2.018 1.081 0.107) 2.291 35.706 ( -3.064 -2.657 -0.291) 4.066 36.106 ( -0.002 0.857 4.176) 4.263 36.721 ( -0.528 -0.048 -3.192) 3.236 49.173 ( -3.201 5.274 15.518) 16.699 52.892 ( 19.481 -38.001 -29.846) 52.100 ======================= Grid point 53 (31/100) ======================= q-point: ( 0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -3.312 3.312 1.510) 4.922 1.112 ( -3.499 3.499 4.304) 6.558 1.224 ( -2.294 2.294 3.549) 4.808 1.467 ( 0.571 -0.571 4.488) 4.560 2.250 ( 0.664 -0.664 -4.576) 4.672 2.385 ( 0.062 -0.062 -5.242) 5.242 2.647 ( 2.119 -2.119 0.090) 2.999 2.720 ( -4.533 4.533 -1.816) 6.662 3.051 ( 0.184 -0.184 2.204) 2.219 3.070 ( 0.626 -0.626 2.606) 2.752 3.190 ( 2.447 -2.447 0.099) 3.462 3.773 ( 3.687 -3.687 1.027) 5.315 3.777 ( -2.806 2.806 -7.624) 8.595 3.971 ( 0.622 -0.622 -0.797) 1.187 4.097 ( -3.103 3.103 8.106) 9.217 4.813 ( -6.496 6.496 -3.807) 9.945 18.608 ( 0.694 -0.694 0.224) 1.006 18.674 ( -0.252 0.252 -0.215) 0.416 35.628 ( 0.165 -0.165 -0.044) 0.237 35.679 ( -1.820 1.820 0.031) 2.575 36.116 ( -0.442 0.442 3.813) 3.864 36.715 ( -0.390 0.390 -3.275) 3.321 49.201 ( -3.800 3.800 17.367) 18.180 52.694 ( 30.601 -30.601 -26.145) 50.561 ======================= Grid point 58 (32/100) ======================= q-point: ( 0.20 -0.05 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -3.904 3.904 9.199) 10.729 0.576 ( -6.041 6.041 15.906) 18.055 1.008 ( -18.268 18.268 9.316) 27.463 1.453 ( -0.453 0.453 2.695) 2.770 1.462 ( -0.197 0.197 0.156) 0.319 2.253 ( 0.057 -0.057 -1.817) 1.819 2.714 ( 2.801 -2.801 0.135) 3.964 3.026 ( -2.249 2.249 -5.588) 6.429 3.095 ( -1.100 1.100 0.166) 1.565 3.158 ( -1.247 1.247 0.302) 1.789 3.179 ( -4.023 4.023 -0.915) 5.762 3.549 ( 9.986 -9.986 12.797) 19.057 3.721 ( -1.343 1.343 -1.139) 2.215 3.931 ( 0.055 -0.055 -0.136) 0.157 4.134 ( 0.066 -0.066 5.518) 5.519 5.058 ( 5.161 -5.161 0.598) 7.324 18.580 ( -0.536 0.536 -0.489) 0.902 18.701 ( -0.022 0.022 -0.261) 0.263 35.608 ( -0.278 0.278 -0.105) 0.407 35.819 ( -3.165 3.165 -6.234) 7.675 36.187 ( 4.461 -4.461 10.600) 12.335 36.766 ( 0.525 -0.525 -2.954) 3.046 49.083 ( 1.793 -1.793 4.151) 4.864 53.349 ( -47.697 47.697 -137.286) 152.962 ======================= Grid point 59 (33/100) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 12.420 -0.000) 12.420 0.359 ( 0.000 17.077 -0.000) 17.077 0.575 ( 0.000 27.220 -0.000) 27.220 1.425 ( -0.000 -0.610 0.000) 0.610 1.457 ( 0.000 2.218 -0.000) 2.218 2.266 ( 0.000 0.624 -0.000) 0.624 2.815 ( 0.000 1.866 -0.000) 1.866 3.093 ( -0.000 -0.635 0.000) 0.635 3.110 ( 0.000 0.283 -0.000) 0.283 3.125 ( -0.000 -0.400 0.000) 0.400 3.170 ( 0.000 4.760 -0.000) 4.760 3.378 ( -0.000 -5.674 0.000) 5.674 3.713 ( 0.000 1.245 -0.000) 1.245 3.904 ( -0.000 -2.698 0.000) 2.698 4.084 ( -0.000 -0.134 0.000) 0.134 5.093 ( -0.000 -0.487 0.000) 0.487 18.580 ( 0.000 0.595 -0.000) 0.595 18.695 ( -0.000 -0.665 0.000) 0.665 35.622 ( 0.000 1.708 -0.000) 1.708 35.983 ( -0.000 -1.419 0.000) 1.419 35.986 ( 0.000 0.614 -0.000) 0.614 36.799 ( -0.000 -0.544 0.000) 0.544 49.110 ( -0.000 -0.506 0.000) 0.506 55.221 ( -0.000 -19.407 0.000) 19.407 ======================= Grid point 60 (34/100) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -9.377 17.120 -0.000) 19.520 0.557 ( 4.770 9.902 -0.000) 10.991 1.366 ( 18.644 19.851 -0.000) 27.233 1.410 ( 0.284 -1.370 0.000) 1.399 1.481 ( -2.203 0.930 -0.000) 2.391 2.284 ( -0.427 1.357 -0.000) 1.422 2.716 ( -9.162 2.442 -0.000) 9.481 3.060 ( -0.770 -0.766 0.000) 1.086 3.108 ( -0.329 -0.798 0.000) 0.863 3.156 ( 3.166 -0.576 0.000) 3.218 3.237 ( -2.544 -7.616 0.000) 8.030 3.344 ( 2.192 10.103 -0.000) 10.338 3.749 ( 1.577 0.420 0.000) 1.632 3.887 ( 3.967 -3.916 0.000) 5.575 4.077 ( -0.018 -0.558 0.000) 0.558 5.016 ( -5.348 -0.753 -0.000) 5.401 18.600 ( 0.325 0.938 -0.000) 0.993 18.692 ( 1.054 -1.199 0.000) 1.597 35.639 ( -1.855 2.251 -0.000) 2.917 35.920 ( -1.997 -2.955 0.000) 3.567 36.009 ( 0.502 1.061 -0.000) 1.174 36.780 ( -0.434 -0.751 0.000) 0.868 49.019 ( -6.011 0.343 -0.000) 6.020 54.641 ( -2.426 -32.249 0.000) 32.341 ======================= Grid point 61 (35/100) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -1.869 13.081 -0.000) 13.214 0.824 ( 4.074 6.775 -0.000) 7.906 1.341 ( -2.943 -3.776 0.000) 4.788 1.432 ( -2.035 0.575 -0.000) 2.115 2.048 ( 15.096 11.726 -0.000) 19.115 2.295 ( -1.857 1.841 -0.000) 2.615 2.623 ( -5.384 3.546 -0.000) 6.447 2.970 ( -5.953 -8.387 0.000) 10.285 3.037 ( -0.171 -0.503 0.000) 0.531 3.082 ( -0.413 -0.899 0.000) 0.989 3.205 ( 2.974 -0.917 0.000) 3.112 3.628 ( 2.898 10.816 -0.000) 11.197 3.805 ( 2.538 1.052 0.000) 2.748 3.872 ( 2.281 -4.060 0.000) 4.657 4.057 ( -0.027 -1.491 0.000) 1.491 4.869 ( -7.378 -0.147 -0.000) 7.379 18.626 ( 0.271 0.629 -0.000) 0.685 18.678 ( 0.291 -1.338 0.000) 1.369 35.644 ( -1.609 1.745 -0.000) 2.374 35.785 ( -3.611 -3.997 0.000) 5.386 36.044 ( 0.597 1.079 -0.000) 1.233 36.757 ( -0.513 -0.487 0.000) 0.707 48.946 ( -3.728 2.723 -0.000) 4.616 53.951 ( 2.411 -31.708 0.000) 31.800 ======================= Grid point 62 (36/100) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -2.133 7.599 -0.000) 7.893 0.981 ( 1.363 2.633 -0.000) 2.965 1.205 ( -2.905 -1.484 -0.000) 3.262 1.416 ( -0.756 0.366 -0.000) 0.840 2.273 ( -1.980 1.429 -0.000) 2.442 2.434 ( 7.175 1.804 0.000) 7.398 2.631 ( -3.376 5.009 -0.000) 6.041 2.729 ( -2.112 -5.195 0.000) 5.608 3.033 ( 0.286 -0.113 0.000) 0.307 3.058 ( -0.183 -0.689 0.000) 0.712 3.236 ( 2.371 -1.559 0.000) 2.837 3.830 ( 1.072 -2.635 0.000) 2.844 3.839 ( -1.019 6.756 -0.000) 6.832 3.884 ( 2.286 0.957 0.000) 2.478 4.016 ( 0.364 -2.401 0.000) 2.428 4.745 ( -6.448 2.787 -0.000) 7.025 18.621 ( -0.146 -0.704 0.000) 0.719 18.673 ( 0.270 0.084 0.000) 0.283 35.645 ( -1.262 0.965 -0.000) 1.589 35.653 ( -2.022 -1.713 0.000) 2.650 36.070 ( 0.149 0.578 -0.000) 0.597 36.742 ( -0.323 -0.036 -0.000) 0.325 48.957 ( -2.339 3.377 -0.000) 4.108 53.532 ( 12.995 -23.528 0.000) 26.878 ======================= Grid point 67 (37/100) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( -0.000 0.000 -12.301) 12.301 0.230 ( -0.000 0.000 -12.301) 12.301 0.594 ( -0.000 0.000 -31.690) 31.690 1.445 ( -0.000 0.000 -1.445) 1.445 1.445 ( -0.000 0.000 -1.445) 1.445 2.253 ( 0.000 -0.000 1.081) 1.081 2.786 ( 0.000 -0.000 0.947) 0.947 2.786 ( 0.000 -0.000 0.947) 0.947 3.097 ( 0.000 -0.000 0.321) 0.321 3.097 ( 0.000 -0.000 0.321) 0.321 3.124 ( 0.000 -0.000 0.526) 0.526 3.684 ( 0.000 -0.000 1.076) 1.076 3.934 ( -0.000 0.000 -0.091) 0.091 3.934 ( -0.000 0.000 -0.091) 0.091 4.135 ( -0.000 0.000 -5.505) 5.505 5.370 ( 0.000 -0.000 2.033) 2.033 18.572 ( 0.000 -0.000 0.219) 0.219 18.702 ( -0.000 0.000 -0.095) 0.095 35.602 ( 0.000 -0.000 0.199) 0.199 35.602 ( 0.000 -0.000 0.199) 0.199 36.455 ( -0.000 0.000 -1.790) 1.790 36.778 ( 0.000 -0.000 2.931) 2.931 49.129 ( -0.000 0.000 -1.306) 1.306 49.129 ( -0.000 0.000 -1.306) 1.306 ======================= Grid point 69 (38/100) ======================= q-point: (-0.07 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 6.450 6.450 -4.970) 10.387 0.812 ( 5.572 5.572 -12.488) 14.767 1.410 ( -2.924 -2.924 0.912) 4.235 1.453 ( 0.768 0.768 -3.478) 3.644 1.762 ( 15.863 15.863 -2.053) 22.527 2.244 ( -0.422 -0.422 3.691) 3.739 2.612 ( -1.777 -1.777 -1.242) 2.803 3.005 ( -2.186 -2.186 4.179) 5.199 3.117 ( -1.373 -1.373 -1.174) 2.269 3.188 ( -0.682 -0.682 -3.666) 3.791 3.231 ( -3.872 -3.872 -4.838) 7.308 3.404 ( 6.280 6.280 3.379) 9.502 3.779 ( 1.735 1.735 0.285) 2.470 3.923 ( -0.514 -0.514 0.315) 0.792 4.129 ( -0.220 -0.220 -5.666) 5.675 4.879 ( -4.174 -4.174 3.416) 6.821 18.608 ( 0.782 0.782 0.266) 1.137 18.694 ( -0.474 -0.474 0.465) 0.816 35.620 ( 0.276 0.276 0.000) 0.391 35.835 ( -2.059 -2.059 2.185) 3.641 36.092 ( -0.607 -0.607 -6.369) 6.427 36.740 ( -0.677 -0.677 3.060) 3.206 49.032 ( -0.204 -0.204 -10.642) 10.646 53.858 ( -5.359 -5.359 58.442) 58.931 ======================= Grid point 70 (39/100) ======================= q-point: (-0.07 -0.07 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 5.235 5.235 -2.888) 7.947 1.011 ( 3.771 3.771 -10.066) 11.392 1.255 ( -3.821 -3.821 0.896) 5.477 1.469 ( 0.182 0.182 -5.883) 5.889 2.217 ( -0.843 -0.843 5.097) 5.234 2.284 ( 8.921 8.921 2.989) 12.965 2.580 ( 0.047 0.047 -0.818) 0.821 2.821 ( -5.139 -5.139 2.384) 7.649 3.057 ( -0.464 -0.464 -2.107) 2.207 3.114 ( -1.281 -1.281 -4.428) 4.784 3.237 ( 0.759 0.759 0.836) 1.360 3.620 ( 3.548 3.548 7.372) 8.918 3.863 ( 0.458 0.458 -0.159) 0.667 3.907 ( 1.800 1.800 -1.762) 3.096 4.108 ( -0.947 -0.947 -5.943) 6.092 4.720 ( -3.227 -3.227 3.173) 5.558 18.631 ( 0.019 0.019 -0.175) 0.177 18.670 ( -0.287 -0.287 0.493) 0.638 35.628 ( 0.098 0.098 0.057) 0.150 35.707 ( -3.260 -3.260 0.354) 4.623 36.097 ( 0.403 0.403 -4.159) 4.198 36.716 ( -0.430 -0.430 3.251) 3.307 49.068 ( 1.530 1.530 -16.584) 16.725 53.533 ( -7.420 -7.420 35.803) 37.309 ======================= Grid point 71 (40/100) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 0.000 -2.472) 2.472 1.093 ( 0.000 0.000 -9.730) 9.730 1.165 ( 0.000 0.000 0.778) 0.778 1.472 ( 0.000 0.000 -6.598) 6.598 2.194 ( 0.000 0.000 5.629) 5.629 2.470 ( 0.000 0.000 5.703) 5.703 2.587 ( 0.000 0.000 -0.205) 0.205 2.698 ( 0.000 0.000 0.904) 0.904 3.057 ( 0.000 0.000 -2.068) 2.068 3.084 ( -0.000 -0.000 -2.965) 2.965 3.255 ( 0.000 0.000 0.719) 0.719 3.689 ( 0.000 0.000 8.867) 8.867 3.845 ( 0.000 0.000 -0.909) 0.909 4.015 ( 0.000 0.000 1.063) 1.063 4.051 ( -0.000 -0.000 -9.265) 9.265 4.648 ( 0.000 0.000 2.571) 2.571 18.621 ( 0.000 0.000 -0.284) 0.284 18.672 ( 0.000 0.000 0.368) 0.368 35.630 ( 0.000 0.000 0.122) 0.122 35.630 ( 0.000 0.000 0.132) 0.132 36.107 ( 0.000 0.000 -3.714) 3.714 36.707 ( 0.000 0.000 3.355) 3.355 49.109 ( 0.000 0.000 -18.880) 18.880 53.371 ( 0.000 0.000 31.353) 31.353 ======================= Grid point 76 (41/100) ======================= q-point: (-0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -0.000 -10.186 -9.017) 13.603 0.603 ( -0.000 -11.599 -8.498) 14.379 1.227 ( -0.000 -5.269 -26.349) 26.871 1.481 ( -0.000 -0.043 -3.314) 3.314 1.500 ( -0.000 -1.414 -2.306) 2.705 2.201 ( 0.000 0.201 4.741) 4.745 2.760 ( 0.000 -0.281 2.532) 2.548 2.862 ( -0.000 -7.211 3.379) 7.964 3.084 ( 0.000 0.331 0.570) 0.659 3.109 ( -0.000 -1.312 0.429) 1.381 3.143 ( -0.000 -3.849 1.380) 4.088 3.672 ( 0.000 -1.201 2.073) 2.396 3.848 ( 0.000 8.020 -4.436) 9.165 3.908 ( 0.000 2.609 -0.206) 2.617 4.290 ( -0.000 0.203 -11.195) 11.197 5.155 ( 0.000 11.219 1.548) 11.325 18.567 ( 0.000 -0.282 0.360) 0.457 18.699 ( 0.000 0.604 -0.219) 0.642 35.616 ( -0.000 -1.777 0.281) 1.799 35.676 ( -0.000 -5.705 2.708) 6.315 36.416 ( -0.000 6.348 -6.937) 9.404 36.692 ( 0.000 0.581 5.606) 5.636 49.202 ( -0.000 -3.708 -4.639) 5.938 50.478 ( 0.000 -92.389 60.798) 110.599 ======================= Grid point 79 (42/100) ======================= q-point: (-0.21 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 9.916 -0.941 -4.995) 11.142 1.169 ( 4.090 3.176 -13.039) 14.030 1.314 ( -3.240 -3.637 1.034) 4.980 1.578 ( 0.546 2.530 -6.793) 7.269 2.033 ( 7.586 10.371 0.090) 12.850 2.139 ( 1.328 -3.436 7.572) 8.420 2.649 ( 2.158 -4.421 -1.119) 5.046 2.851 ( -3.616 -4.338 4.157) 7.013 3.109 ( -1.724 0.256 -1.701) 2.435 3.185 ( -1.572 2.014 0.792) 2.674 3.284 ( -4.540 -3.375 -8.466) 10.183 3.448 ( 6.895 0.463 6.534) 9.510 3.810 ( 2.342 3.298 1.004) 4.168 3.880 ( -3.065 2.916 -0.512) 4.261 4.265 ( -0.648 -0.589 -9.352) 9.393 4.733 ( -0.856 -5.987 6.568) 8.928 18.623 ( 1.104 0.584 0.277) 1.279 18.666 ( -1.312 0.009 0.240) 1.334 35.644 ( 1.782 -1.650 0.007) 2.428 35.758 ( -2.663 -2.571 0.928) 3.816 36.211 ( -0.405 -0.686 -7.618) 7.659 36.643 ( -0.611 -0.683 5.840) 5.912 49.451 ( 7.603 2.054 -26.529) 27.673 52.555 ( -11.213 10.197 61.090) 62.942 ======================= Grid point 80 (43/100) ======================= q-point: (-0.21 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 5.841 -1.029 -3.552) 6.913 1.152 ( -3.191 -0.942 1.302) 3.573 1.324 ( 3.945 -0.107 -13.077) 13.659 1.617 ( -1.389 2.100 -9.001) 9.346 2.090 ( 1.916 -3.606 8.491) 9.422 2.271 ( 0.472 4.631 8.238) 9.462 2.626 ( 2.561 -2.837 -0.318) 3.836 2.696 ( -3.260 -2.023 1.546) 4.137 3.096 ( 0.064 0.719 -2.636) 2.733 3.172 ( -2.144 -1.106 -5.357) 5.875 3.213 ( -0.826 1.981 1.223) 2.470 3.549 ( 4.086 -1.694 7.949) 9.097 3.856 ( -1.783 1.506 -1.354) 2.699 3.946 ( 0.945 3.417 1.235) 3.754 4.232 ( -0.345 -1.220 -8.386) 8.481 4.634 ( 2.159 -4.772 5.465) 7.570 18.629 ( -0.714 -0.046 -0.437) 0.838 18.660 ( 0.383 0.241 0.559) 0.719 35.643 ( 1.128 -1.480 0.043) 1.862 35.648 ( -1.574 -1.915 0.206) 2.487 36.206 ( 0.339 -0.226 -6.675) 6.688 36.623 ( -0.068 -0.457 6.044) 6.062 49.621 ( 4.329 0.870 -35.322) 35.597 52.451 ( -15.849 11.232 51.294) 54.849 ======================= Grid point 84 (44/100) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.000 -9.756 -6.104) 11.508 0.969 ( -0.000 -10.376 -6.447) 12.215 1.458 ( -0.000 3.083 -3.396) 4.587 1.559 ( -0.000 0.707 -2.005) 2.126 1.825 ( -0.000 -4.413 -20.010) 20.491 2.076 ( 0.000 -0.839 8.444) 8.486 2.720 ( 0.000 -2.008 3.184) 3.765 2.919 ( 0.000 -4.027 3.011) 5.028 3.067 ( 0.000 0.251 0.551) 0.605 3.116 ( 0.000 -0.383 1.090) 1.155 3.209 ( -0.000 -6.063 3.161) 6.837 3.649 ( 0.000 -0.585 1.993) 2.077 3.786 ( -0.000 7.077 -5.317) 8.851 3.843 ( 0.000 3.972 -0.316) 3.984 4.520 ( -0.000 1.185 -14.260) 14.309 4.872 ( 0.000 9.527 5.865) 11.188 18.574 ( -0.000 -1.010 0.346) 1.068 18.687 ( 0.000 1.090 -0.341) 1.143 35.660 ( -0.000 -2.802 0.211) 2.810 35.726 ( -0.000 -3.520 1.948) 4.023 36.454 ( -0.000 3.568 -7.727) 8.511 36.552 ( 0.000 0.904 7.565) 7.619 49.544 ( -0.000 -14.562 -14.171) 20.319 50.662 ( 0.000 -33.619 50.093) 60.329 ======================= Grid point 85 (45/100) ======================= q-point: (-0.34 -0.09 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.404 -1.404 -10.131) 10.324 0.938 ( 9.941 -9.941 -6.799) 15.616 1.492 ( -2.090 2.090 -1.460) 3.297 1.568 ( 1.600 -1.600 -6.490) 6.873 1.786 ( 3.349 -3.349 -22.295) 22.793 2.057 ( -1.179 1.179 9.251) 9.400 2.700 ( -0.898 0.898 1.338) 1.844 2.821 ( 2.042 -2.042 4.867) 5.659 3.083 ( 0.573 -0.573 0.929) 1.232 3.116 ( 2.156 -2.156 2.177) 3.746 3.150 ( 3.184 -3.184 1.275) 4.680 3.645 ( 1.389 -1.389 2.558) 3.226 3.818 ( -5.548 5.548 -3.121) 8.444 3.932 ( -0.297 0.297 -0.276) 0.503 4.532 ( -0.753 0.753 -14.861) 14.899 4.994 ( -8.678 8.678 4.210) 12.975 18.564 ( 0.395 -0.395 0.341) 0.654 18.701 ( -0.327 0.327 -0.210) 0.508 35.602 ( 0.453 -0.453 0.182) 0.666 35.694 ( 3.417 -3.417 1.694) 5.120 36.498 ( -2.955 2.955 -6.729) 7.921 36.562 ( -0.564 0.564 7.471) 7.514 49.358 ( 7.033 -7.033 -9.823) 13.979 50.219 ( 35.521 -35.521 37.936) 62.950 ======================= Grid point 88 (46/100) ======================= q-point: (-0.34 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 7.212 -3.030 -3.578) 8.603 1.144 ( -5.504 -2.723 3.153) 6.903 1.526 ( 5.533 3.283 -9.591) 11.549 1.624 ( -4.217 5.664 0.165) 7.064 2.047 ( -1.729 0.163 1.723) 2.447 2.082 ( 3.607 -1.773 5.184) 6.559 2.712 ( 2.061 -4.683 -0.742) 5.170 2.733 ( -2.880 -4.499 1.429) 5.530 3.116 ( -0.685 1.542 -1.774) 2.449 3.144 ( 0.172 2.264 1.210) 2.573 3.324 ( -5.322 -2.382 -6.888) 9.025 3.455 ( 6.372 -2.559 7.167) 9.926 3.824 ( -3.113 3.808 -1.338) 5.097 3.849 ( 2.723 3.881 1.298) 4.915 4.429 ( -0.414 -2.462 -9.249) 9.580 4.599 ( 1.619 -4.339 8.968) 10.094 18.636 ( -1.211 0.227 -0.417) 1.301 18.644 ( 1.084 0.326 0.479) 1.229 35.687 ( 1.655 -2.464 -0.275) 2.981 35.693 ( -2.003 -2.675 0.328) 3.358 36.357 ( 0.202 -0.700 -8.189) 8.222 36.507 ( -0.086 -0.776 7.707) 7.746 50.301 ( 10.030 6.378 -43.927) 45.506 51.200 ( -16.970 12.604 51.475) 55.646 ======================= Grid point 89 (47/100) ======================= q-point: ( 0.66 -0.09 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -2.501 2.501 3.513) 4.985 1.150 ( 4.599 -4.599 -2.034) 6.814 1.628 ( -5.316 5.316 1.606) 7.687 1.651 ( 2.509 -2.509 -13.660) 14.114 1.996 ( -2.074 2.074 7.310) 7.877 2.101 ( 2.544 -2.544 5.782) 6.810 2.640 ( -0.059 0.059 0.627) 0.632 2.683 ( 2.428 -2.428 -0.689) 3.502 3.143 ( -0.756 0.756 -2.039) 2.302 3.177 ( -0.142 0.142 0.877) 0.899 3.232 ( -1.501 1.501 -5.646) 6.032 3.495 ( 4.410 -4.410 7.467) 9.729 3.830 ( -3.478 3.478 -1.585) 5.168 3.931 ( -0.169 0.169 0.923) 0.954 4.391 ( 1.785 -1.785 -7.430) 7.847 4.573 ( 3.561 -3.561 8.287) 9.698 18.622 ( -0.792 0.792 -0.501) 1.227 18.662 ( 0.522 -0.522 0.356) 0.819 35.626 ( -0.018 0.018 0.021) 0.033 35.684 ( 2.295 -2.295 -0.278) 3.257 36.354 ( 0.603 -0.603 -7.952) 7.997 36.498 ( 0.547 -0.547 7.761) 7.800 50.485 ( -0.145 0.145 -50.591) 50.591 51.134 ( -17.114 17.114 49.783) 55.354 ======================= Grid point 92 (48/100) ======================= q-point: (-0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.000 -6.119 -1.726) 6.358 1.260 ( -0.000 -8.050 -4.144) 9.054 1.413 ( 0.000 5.427 -1.037) 5.525 1.493 ( 0.000 5.550 2.478) 6.078 1.964 ( 0.000 -1.889 6.569) 6.835 2.177 ( -0.000 1.069 -13.734) 13.776 2.758 ( -0.000 -5.864 1.301) 6.006 2.924 ( 0.000 -1.226 1.908) 2.268 3.054 ( 0.000 0.246 0.003) 0.246 3.082 ( 0.000 0.930 1.567) 1.822 3.259 ( 0.000 -6.349 5.378) 8.321 3.641 ( 0.000 -1.517 0.970) 1.801 3.745 ( -0.000 7.627 -6.242) 9.855 3.768 ( 0.000 3.668 -0.325) 3.682 4.564 ( 0.000 6.492 8.964) 11.068 4.744 ( -0.000 2.283 -13.314) 13.508 18.594 ( -0.000 -1.500 0.331) 1.536 18.667 ( 0.000 1.475 -0.379) 1.523 35.717 ( -0.000 -2.879 -0.028) 2.879 35.748 ( 0.000 -1.452 1.163) 1.860 36.385 ( 0.000 0.761 8.250) 8.285 36.546 ( -0.000 1.481 -7.348) 7.495 50.202 ( 0.000 -4.073 36.714) 36.939 50.365 ( -0.000 -26.916 -28.352) 39.094 ======================= Grid point 93 (49/100) ======================= q-point: (-0.47 -0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -3.332 -5.535 -7.087) 9.590 1.228 ( 8.199 -8.002 -3.927) 12.111 1.443 ( -3.994 4.451 -0.427) 5.995 1.673 ( 6.261 2.872 -0.664) 6.920 1.876 ( -3.302 -3.477 6.929) 8.426 2.194 ( -0.143 0.655 -17.022) 17.035 2.665 ( -0.734 -1.401 1.865) 2.445 2.802 ( -3.588 -2.795 2.523) 5.201 3.066 ( 1.481 -0.010 1.103) 1.847 3.121 ( 1.414 -2.304 2.748) 3.855 3.175 ( 2.245 -2.586 2.837) 4.447 3.633 ( 2.078 -1.910 2.103) 3.520 3.774 ( -4.243 4.657 -3.480) 7.198 3.913 ( 1.842 2.359 -1.003) 3.157 4.696 ( -5.688 10.182 6.074) 13.150 4.774 ( -1.990 2.682 -14.142) 14.531 18.572 ( 0.421 -0.984 0.315) 1.115 18.692 ( -0.123 0.918 -0.263) 0.963 35.629 ( -1.328 -2.325 0.188) 2.684 35.726 ( 1.605 -2.207 1.226) 2.991 36.398 ( -0.508 0.897 8.122) 8.187 36.572 ( -1.333 2.161 -6.817) 7.275 49.941 ( 11.805 -23.879 -19.320) 32.907 50.092 ( 11.274 -15.562 33.146) 38.313 ======================= Grid point 97 (50/100) ======================= q-point: ( 0.53 -0.10 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -7.734 -0.818 5.528) 9.541 1.267 ( 5.626 -3.215 -1.348) 6.618 1.410 ( -5.661 3.949 9.246) 11.538 1.698 ( 2.020 6.449 4.798) 8.288 1.988 ( -3.208 -5.014 -7.530) 9.599 2.055 ( -2.271 4.029 2.918) 5.468 2.666 ( -1.824 -3.633 0.611) 4.111 2.780 ( 1.754 -4.020 -3.170) 5.412 3.125 ( 0.119 1.960 -0.140) 1.968 3.174 ( 2.625 0.741 -0.285) 2.742 3.331 ( -5.547 -0.360 -5.983) 8.167 3.441 ( 5.850 -4.218 8.103) 10.848 3.785 ( -2.845 3.636 -1.572) 4.877 3.891 ( 2.581 2.612 0.656) 3.730 4.453 ( 1.618 -1.868 10.629) 10.913 4.598 ( 1.818 -4.762 -7.742) 9.269 18.616 ( -1.272 0.669 -0.445) 1.504 18.665 ( 1.219 -0.119 0.110) 1.230 35.644 ( -1.848 -1.671 -0.008) 2.491 35.742 ( 2.023 -2.143 -0.800) 3.054 36.363 ( 0.812 -1.040 8.404) 8.507 36.516 ( 0.700 -0.756 -7.615) 7.684 50.042 ( -14.242 8.921 36.434) 40.123 51.411 ( 2.580 10.227 -59.367) 60.297 ======================= Grid point 100 (51/100) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 4.240 8.512) 9.510 1.260 ( 0.000 8.626 1.579) 8.770 1.364 ( 0.000 0.460 0.255) 0.526 1.449 ( -0.000 -4.394 -1.867) 4.774 1.848 ( 0.000 4.931 4.490) 6.669 2.307 ( -0.000 4.223 -7.303) 8.436 2.886 ( -0.000 -6.371 -0.472) 6.389 2.906 ( 0.000 1.636 -0.712) 1.784 3.044 ( 0.000 0.114 0.828) 0.836 3.074 ( -0.000 -1.611 -0.398) 1.659 3.267 ( 0.000 -6.362 7.803) 10.068 3.665 ( -0.000 2.020 -2.211) 2.995 3.696 ( -0.000 5.461 -4.035) 6.790 3.718 ( 0.000 1.736 -0.626) 1.845 4.293 ( 0.000 2.441 9.900) 10.196 4.917 ( -0.000 1.805 -9.877) 10.041 18.620 ( -0.000 -1.645 0.326) 1.677 18.642 ( 0.000 1.627 -0.419) 1.680 35.743 ( 0.000 0.432 0.526) 0.680 35.777 ( -0.000 -2.334 -0.731) 2.445 36.226 ( 0.000 0.167 7.591) 7.593 36.654 ( -0.000 0.089 -5.670) 5.671 49.605 ( 0.000 5.341 22.994) 23.607 51.658 ( -0.000 -33.363 -42.697) 54.186 ======================= Grid point 101 (52/100) ======================= q-point: ( 0.39 -0.11 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -3.170 -3.024 -0.858) 4.464 1.323 ( -4.896 6.038 0.605) 7.797 1.382 ( 3.723 -1.846 1.399) 4.385 1.477 ( 1.518 3.124 5.743) 6.712 1.948 ( 5.176 -2.607 -1.426) 5.968 2.375 ( -2.742 5.062 -9.502) 11.110 2.721 ( -2.665 -5.861 0.343) 6.448 2.831 ( -4.238 -1.453 -0.483) 4.507 3.050 ( 0.929 -0.277 1.105) 1.470 3.100 ( 2.432 -0.303 1.639) 2.948 3.158 ( -0.210 -2.892 4.697) 5.520 3.651 ( 2.723 -2.915 1.357) 4.213 3.750 ( -1.751 3.987 -3.314) 5.472 3.885 ( 2.166 4.072 -3.052) 5.531 4.379 ( -2.777 7.915 7.517) 11.264 4.934 ( -3.768 3.865 -10.281) 11.611 18.591 ( 0.325 -1.451 0.292) 1.516 18.674 ( 0.040 1.311 -0.298) 1.345 35.684 ( -2.177 -3.126 0.152) 3.812 35.738 ( -0.187 -0.658 0.577) 0.895 36.236 ( -0.322 0.916 7.052) 7.119 36.658 ( -0.658 0.917 -5.547) 5.660 49.673 ( 1.339 0.472 25.214) 25.254 51.054 ( 16.222 -39.097 -29.003) 51.311 ======================= Grid point 102 (53/100) ======================= q-point: (-0.61 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.739 -0.739 -4.521) 4.641 1.344 ( -4.912 4.912 1.081) 7.030 1.406 ( 5.311 -5.311 0.238) 7.514 1.538 ( -3.863 3.863 11.028) 12.307 1.956 ( 5.908 -5.908 -5.582) 10.048 2.400 ( -4.415 4.415 -10.479) 12.198 2.610 ( 0.452 -0.452 2.328) 2.414 2.772 ( -0.395 0.395 -2.780) 2.836 3.076 ( 0.942 -0.942 1.327) 1.880 3.085 ( 1.367 -1.367 3.092) 3.647 3.154 ( 0.976 -0.976 3.183) 3.469 3.649 ( 3.079 -3.079 1.870) 4.739 3.776 ( -2.682 2.682 -4.146) 5.619 3.946 ( 0.019 -0.019 -0.902) 0.903 4.444 ( -7.631 7.631 5.759) 12.232 4.933 ( -4.868 4.868 -10.180) 12.289 18.579 ( 0.825 -0.825 0.313) 1.208 18.690 ( -0.567 0.567 -0.208) 0.828 35.617 ( 0.407 -0.407 0.103) 0.585 35.728 ( 0.302 -0.302 0.707) 0.826 36.243 ( -0.729 0.729 6.857) 6.934 36.661 ( -1.136 1.136 -5.494) 5.724 49.691 ( 2.563 -2.563 25.934) 26.186 50.807 ( 31.119 -31.119 -25.219) 50.723 ======================= Grid point 106 (54/100) ======================= q-point: ( 0.39 -0.11 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -4.866 4.866 7.350) 10.069 1.074 ( -4.705 4.705 14.034) 15.531 1.389 ( 3.233 -3.233 -1.245) 4.739 1.543 ( -2.737 2.737 6.101) 7.226 1.829 ( -11.415 11.415 5.530) 17.064 2.143 ( 1.418 -1.418 -7.087) 7.365 2.639 ( 1.523 -1.523 1.437) 2.589 2.912 ( 2.398 -2.398 -5.492) 6.454 3.126 ( -0.374 0.374 -0.066) 0.533 3.215 ( 0.547 -0.547 0.675) 1.027 3.325 ( -4.587 4.587 -4.844) 8.096 3.393 ( 6.322 -6.322 9.907) 13.345 3.764 ( -2.252 2.252 -1.442) 3.496 3.919 ( 0.289 -0.289 -0.086) 0.418 4.277 ( 0.417 -0.417 9.954) 9.972 4.793 ( 4.826 -4.826 -5.636) 8.852 18.601 ( -0.931 0.931 -0.456) 1.393 18.686 ( 0.519 -0.519 -0.290) 0.789 35.620 ( -0.293 0.293 -0.014) 0.414 35.797 ( 0.924 -0.924 -1.811) 2.233 36.233 ( 1.726 -1.726 8.358) 8.707 36.658 ( 0.763 -0.763 -5.735) 5.836 49.321 ( -4.472 4.472 20.107) 21.078 52.564 ( -10.589 10.589 -73.913) 75.415 ======================= Grid point 108 (55/100) ======================= q-point: ( 0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 8.562 9.667) 12.914 1.004 ( 0.000 12.447 2.215) 12.642 1.375 ( -0.000 0.056 -0.447) 0.450 1.518 ( -0.000 -0.778 -0.196) 0.802 1.563 ( 0.000 14.256 4.641) 14.993 2.318 ( -0.000 3.393 -2.936) 4.487 2.893 ( -0.000 2.338 -2.050) 3.109 3.010 ( -0.000 -3.055 -2.500) 3.948 3.052 ( -0.000 -1.416 0.062) 1.417 3.106 ( -0.000 -1.024 0.373) 1.089 3.236 ( 0.000 -6.896 9.686) 11.890 3.542 ( 0.000 12.931 -3.676) 13.443 3.718 ( -0.000 -0.146 -0.653) 0.669 3.743 ( -0.000 -4.207 0.423) 4.229 4.120 ( 0.000 -0.484 6.176) 6.195 5.036 ( -0.000 0.326 -5.010) 5.020 18.618 ( 0.000 1.445 -0.436) 1.509 18.648 ( -0.000 -1.544 0.198) 1.557 35.713 ( 0.000 1.870 0.079) 1.871 35.845 ( -0.000 -1.635 -2.431) 2.929 36.100 ( 0.000 -0.433 6.377) 6.391 36.742 ( -0.000 -0.614 -3.013) 3.075 49.209 ( 0.000 3.275 9.326) 9.884 53.238 ( -0.000 -34.828 -49.453) 60.487 ======================= Grid point 109 (56/100) ======================= q-point: ( 0.26 -0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.367 6.490 6.819) 9.421 1.140 ( -6.626 11.197 2.506) 13.250 1.334 ( -2.349 -1.855 -0.023) 2.993 1.475 ( 0.058 -2.057 0.989) 2.283 1.939 ( 11.176 5.788 -0.223) 12.588 2.384 ( -2.568 5.437 -4.175) 7.320 2.834 ( -5.483 1.206 -1.103) 5.721 2.881 ( -4.029 -6.661 -0.974) 7.846 3.034 ( 0.397 -0.887 1.117) 1.481 3.106 ( 1.860 -1.529 0.678) 2.502 3.122 ( -0.310 -2.475 4.468) 5.118 3.702 ( 3.388 -3.706 0.528) 5.049 3.738 ( 0.392 3.366 -3.450) 4.836 3.830 ( 1.806 8.781 -3.437) 9.601 4.122 ( -0.549 1.796 7.676) 7.903 5.006 ( -5.392 2.859 -5.238) 8.042 18.619 ( 0.307 -1.555 0.183) 1.595 18.653 ( 0.348 1.195 -0.313) 1.283 35.718 ( -1.514 0.472 0.260) 1.607 35.765 ( -2.396 -3.129 -0.560) 3.980 36.107 ( -0.057 0.965 4.594) 4.694 36.731 ( -0.382 -0.016 -3.060) 3.084 49.245 ( -3.361 4.670 12.764) 14.001 52.514 ( 15.305 -47.326 -28.788) 57.469 ======================= Grid point 110 (57/100) ======================= q-point: ( 0.26 -0.12 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -1.018 1.317 2.644) 3.125 1.219 ( -5.687 7.516 0.552) 9.441 1.276 ( -2.682 3.173 4.296) 5.976 1.449 ( 1.242 -2.076 2.668) 3.601 2.151 ( 7.794 -3.922 -3.075) 9.251 2.438 ( -4.032 6.129 -5.640) 9.253 2.645 ( -2.060 -5.753 0.660) 6.147 2.803 ( -3.475 3.200 -2.742) 5.462 3.039 ( 0.812 0.129 1.917) 2.086 3.068 ( -0.245 -1.452 2.853) 3.211 3.136 ( 2.708 -1.818 0.963) 3.401 3.694 ( 3.747 -4.071 1.053) 5.632 3.807 ( -0.027 2.334 -4.389) 4.971 3.957 ( 0.450 1.433 -1.846) 2.380 4.179 ( -4.280 7.251 6.266) 10.496 4.959 ( -7.186 5.700 -4.867) 10.383 18.596 ( 0.500 -1.294 0.190) 1.400 18.678 ( -0.107 0.849 -0.168) 0.872 35.642 ( -1.476 -2.144 0.030) 2.603 35.714 ( -1.386 0.845 0.174) 1.633 36.124 ( -0.314 0.858 3.962) 4.066 36.726 ( -0.617 0.515 -3.133) 3.234 49.274 ( -3.199 4.303 14.989) 15.919 52.043 ( 31.081 -43.308 -21.439) 57.456 ======================= Grid point 116 (58/100) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 11.481 -0.000) 11.481 0.692 ( 0.000 15.335 -0.000) 15.335 1.098 ( 0.000 23.460 -0.000) 23.460 1.407 ( -0.000 -1.099 0.000) 1.099 1.504 ( 0.000 1.867 -0.000) 1.867 2.289 ( 0.000 1.814 -0.000) 1.814 2.864 ( 0.000 2.705 -0.000) 2.705 3.075 ( -0.000 -1.087 0.000) 1.087 3.110 ( -0.000 -0.197 0.000) 0.197 3.113 ( -0.000 -0.834 0.000) 0.834 3.239 ( -0.000 -7.476 0.000) 7.476 3.325 ( 0.000 10.192 -0.000) 10.192 3.728 ( 0.000 0.137 -0.000) 0.137 3.830 ( -0.000 -4.321 0.000) 4.321 4.077 ( -0.000 -0.550 0.000) 0.550 5.082 ( -0.000 -0.393 0.000) 0.393 18.597 ( 0.000 1.074 -0.000) 1.074 18.675 ( -0.000 -1.216 0.000) 1.216 35.667 ( 0.000 2.443 -0.000) 2.443 35.941 ( -0.000 -2.651 0.000) 2.651 36.004 ( 0.000 1.119 -0.000) 1.119 36.785 ( -0.000 -0.798 0.000) 0.798 49.104 ( 0.000 0.095 -0.000) 0.095 54.640 ( -0.000 -36.858 0.000) 36.858 ======================= Grid point 117 (59/100) ======================= q-point: ( 0.13 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.613 9.016 -0.000) 9.387 0.840 ( -9.346 15.008 -0.000) 17.680 1.375 ( -0.743 -1.984 0.000) 2.118 1.489 ( -2.721 -0.269 -0.000) 2.734 1.723 ( 15.501 14.530 -0.000) 21.246 2.330 ( -1.411 3.311 -0.000) 3.599 2.782 ( -9.230 3.576 -0.000) 9.899 3.043 ( -0.421 -0.927 0.000) 1.018 3.069 ( -2.896 -8.612 0.000) 9.086 3.088 ( -0.227 -1.083 0.000) 1.106 3.139 ( 3.010 -1.118 0.000) 3.211 3.590 ( 1.056 13.626 -0.000) 13.667 3.752 ( 2.354 -0.165 0.000) 2.360 3.794 ( 4.445 -4.565 0.000) 6.372 4.059 ( -0.105 -1.230 0.000) 1.235 5.016 ( -6.051 0.877 -0.000) 6.114 18.622 ( 0.059 1.033 -0.000) 1.035 18.662 ( 1.101 -1.550 0.000) 1.901 35.687 ( -2.149 2.142 -0.000) 3.034 35.849 ( -2.479 -3.790 0.000) 4.529 36.034 ( 0.355 1.341 -0.000) 1.388 36.766 ( -0.354 -0.570 0.000) 0.672 49.052 ( -5.678 2.759 -0.000) 6.313 53.831 ( 7.363 -46.033 0.000) 46.618 ======================= Grid point 118 (60/100) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 1.628 5.166 -0.000) 5.417 0.977 ( -5.486 12.209 -0.000) 13.385 1.275 ( -3.502 -2.368 -0.000) 4.227 1.438 ( -1.287 -0.158 -0.000) 1.297 2.197 ( 11.223 2.641 0.000) 11.530 2.368 ( -2.568 5.301 -0.000) 5.890 2.723 ( -5.609 5.586 -0.000) 7.916 2.796 ( -4.403 -8.290 0.000) 9.387 3.027 ( 0.272 -0.490 0.000) 0.561 3.061 ( -0.161 -1.051 0.000) 1.063 3.174 ( 3.354 -2.020 0.000) 3.915 3.777 ( 3.902 -4.683 0.000) 6.096 3.828 ( 2.903 1.040 0.000) 3.084 3.865 ( -1.307 11.939 -0.000) 12.010 4.020 ( -0.538 -1.886 0.000) 1.961 4.905 ( -8.365 3.507 -0.000) 9.071 18.622 ( 0.065 -1.189 0.000) 1.191 18.665 ( 0.466 0.390 -0.000) 0.608 35.679 ( -1.936 0.986 -0.000) 2.172 35.709 ( -3.177 -2.810 0.000) 4.241 36.066 ( 0.212 1.067 -0.000) 1.088 36.751 ( -0.460 -0.046 -0.000) 0.463 49.029 ( -4.510 4.988 -0.000) 6.725 53.180 ( 19.923 -42.677 0.000) 47.098 ======================= Grid point 119 (61/100) ======================= q-point: ( 0.13 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.929 0.929 -0.000) 1.314 1.057 ( -7.505 7.505 -0.000) 10.614 1.208 ( -1.525 1.525 -0.000) 2.156 1.423 ( -0.202 0.202 -0.000) 0.285 2.293 ( 1.429 -1.429 0.000) 2.021 2.436 ( -0.569 0.569 -0.000) 0.804 2.645 ( 2.538 -2.538 0.000) 3.589 2.740 ( -5.165 5.165 -0.000) 7.305 3.028 ( 0.390 -0.390 0.000) 0.552 3.045 ( 0.459 -0.459 0.000) 0.650 3.188 ( 2.869 -2.869 0.000) 4.057 3.763 ( 3.757 -3.757 0.000) 5.313 3.889 ( 0.839 -0.839 0.000) 1.187 3.979 ( 0.645 -0.645 0.000) 0.911 3.980 ( -6.697 6.697 -0.000) 9.470 4.850 ( -6.936 6.936 -0.000) 9.809 18.606 ( 0.678 -0.678 0.000) 0.958 18.676 ( -0.206 0.206 -0.000) 0.292 35.628 ( 0.200 -0.200 0.000) 0.282 35.679 ( -1.753 1.753 -0.000) 2.480 36.080 ( -0.401 0.401 -0.000) 0.567 36.746 ( -0.345 0.345 -0.000) 0.488 49.040 ( -4.544 4.544 -0.000) 6.426 52.943 ( 32.849 -32.849 0.000) 46.456 ======================= Grid point 133 (62/100) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -0.000 0.000 -11.853) 11.853 0.455 ( -0.000 0.000 -11.853) 11.853 1.172 ( -0.000 0.000 -30.414) 30.414 1.483 ( -0.000 0.000 -2.554) 2.554 1.483 ( -0.000 0.000 -2.554) 2.554 2.204 ( 0.000 -0.000 4.497) 4.497 2.760 ( 0.000 -0.000 1.794) 1.794 2.760 ( 0.000 -0.000 1.794) 1.794 3.088 ( 0.000 -0.000 0.674) 0.674 3.088 ( 0.000 -0.000 0.674) 0.674 3.109 ( 0.000 -0.000 1.146) 1.146 3.656 ( 0.000 -0.000 1.908) 1.908 3.936 ( -0.000 0.000 -0.168) 0.168 3.936 ( -0.000 0.000 -0.168) 0.168 4.292 ( -0.000 0.000 -11.364) 11.364 5.313 ( 0.000 -0.000 4.050) 4.050 18.566 ( 0.000 -0.000 0.381) 0.381 18.705 ( -0.000 0.000 -0.193) 0.193 35.597 ( 0.000 -0.000 0.303) 0.303 35.597 ( 0.000 -0.000 0.303) 0.303 36.503 ( -0.000 0.000 -3.326) 3.326 36.698 ( 0.000 -0.000 5.593) 5.593 49.163 ( -0.000 0.000 -2.329) 2.329 49.163 ( -0.000 0.000 -2.329) 2.329 ======================= Grid point 136 (63/100) ======================= q-point: (-0.14 -0.14 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 4.586 4.586 -4.623) 7.965 1.231 ( -3.786 -3.786 1.750) 5.633 1.243 ( 3.459 3.459 -13.880) 14.717 1.619 ( 1.150 1.150 -9.854) 9.987 2.083 ( -1.411 -1.411 9.006) 9.224 2.206 ( 5.938 5.938 5.152) 9.851 2.600 ( -0.394 -0.394 -1.283) 1.399 2.767 ( -3.704 -3.704 3.108) 6.091 3.102 ( -0.582 -0.582 -2.502) 2.634 3.215 ( 0.385 0.385 0.789) 0.958 3.223 ( -2.415 -2.415 -6.204) 7.082 3.478 ( 2.557 2.557 7.516) 8.341 3.862 ( 1.383 1.383 0.204) 1.966 3.921 ( 1.365 1.365 -0.057) 1.932 4.249 ( -0.963 -0.963 -8.576) 8.683 4.638 ( -2.698 -2.698 5.488) 6.684 18.634 ( 0.352 0.352 -0.080) 0.505 18.660 ( -0.404 -0.404 0.466) 0.738 35.627 ( 0.043 0.043 0.070) 0.093 35.699 ( -2.939 -2.939 0.460) 4.182 36.203 ( -0.087 -0.087 -7.021) 7.022 36.630 ( -0.530 -0.530 5.964) 6.011 49.524 ( 4.638 4.638 -32.186) 32.847 52.642 ( -2.428 -2.428 57.035) 57.138 ======================= Grid point 137 (64/100) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 0.000 -3.795) 3.795 1.142 ( 0.000 0.000 1.751) 1.751 1.323 ( 0.000 0.000 -14.093) 14.093 1.641 ( 0.000 0.000 -11.161) 11.161 2.048 ( 0.000 0.000 9.779) 9.779 2.322 ( 0.000 0.000 9.968) 9.968 2.595 ( 0.000 0.000 -0.707) 0.707 2.675 ( 0.000 0.000 1.565) 1.565 3.105 ( 0.000 0.000 -2.857) 2.857 3.159 ( -0.000 -0.000 -4.986) 4.986 3.235 ( 0.000 0.000 1.420) 1.420 3.530 ( 0.000 0.000 8.146) 8.146 3.870 ( 0.000 0.000 -1.687) 1.687 3.987 ( 0.000 0.000 1.879) 1.879 4.217 ( 0.000 0.000 -8.435) 8.435 4.581 ( 0.000 0.000 4.553) 4.553 18.629 ( 0.000 0.000 -0.497) 0.497 18.663 ( 0.000 0.000 0.588) 0.588 35.627 ( 0.000 0.000 0.150) 0.150 35.628 ( 0.000 0.000 0.164) 0.164 36.204 ( 0.000 0.000 -6.528) 6.528 36.618 ( 0.000 0.000 6.093) 6.093 49.631 ( 0.000 0.000 -37.074) 37.074 52.570 ( 0.000 0.000 52.543) 52.543 ======================= Grid point 142 (65/100) ======================= q-point: (-0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.000 -7.084 -9.262) 11.661 0.766 ( -0.000 -8.563 -8.881) 12.337 1.513 ( -0.000 2.119 -3.894) 4.433 1.551 ( -0.000 -1.028 -3.003) 3.174 1.748 ( -0.000 -2.821 -25.408) 25.564 2.072 ( 0.000 0.284 9.069) 9.073 2.710 ( 0.000 0.566 2.816) 2.872 2.801 ( -0.000 -6.474 3.275) 7.255 3.070 ( 0.000 0.121 0.909) 0.917 3.093 ( 0.000 -1.586 1.247) 2.018 3.113 ( -0.000 -3.178 1.866) 3.685 3.629 ( 0.000 -1.093 2.457) 2.689 3.900 ( 0.000 3.856 -1.743) 4.231 3.912 ( 0.000 2.548 -0.248) 2.560 4.540 ( -0.000 0.722 -15.322) 15.339 5.095 ( 0.000 10.563 4.635) 11.535 18.560 ( 0.000 -0.303 0.362) 0.472 18.704 ( 0.000 0.565 -0.301) 0.641 35.611 ( -0.000 -1.809 0.278) 1.830 35.641 ( -0.000 -4.147 1.279) 4.340 36.533 ( -0.000 3.586 -5.840) 6.853 36.568 ( 0.000 0.598 7.544) 7.568 49.302 ( -0.000 -8.496 -5.960) 10.378 49.774 ( -0.000 -45.813 22.071) 50.853 ======================= Grid point 146 (66/100) ======================= q-point: (-0.28 -0.15 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 4.721 -0.800 -3.781) 6.101 1.108 ( -3.762 -0.964 3.074) 4.953 1.576 ( 4.205 1.507 -12.942) 13.691 1.739 ( -5.535 5.568 0.481) 7.865 1.968 ( 4.591 -5.259 0.185) 6.984 2.098 ( -1.532 1.110 9.834) 10.014 2.639 ( 1.743 -2.402 -1.120) 3.172 2.665 ( -2.073 -2.135 1.618) 3.387 3.144 ( 0.163 1.135 -2.447) 2.702 3.184 ( -0.381 1.578 1.870) 2.477 3.282 ( -3.203 -1.627 -6.392) 7.333 3.408 ( 3.860 -1.842 7.175) 8.353 3.885 ( -1.151 2.033 -1.726) 2.904 3.918 ( 0.804 2.705 1.725) 3.307 4.382 ( -0.759 -1.837 -7.725) 7.976 4.518 ( 1.470 -3.188 6.849) 7.696 18.639 ( -0.675 0.061 -0.547) 0.871 18.649 ( 0.567 0.168 0.594) 0.838 35.643 ( 1.281 -1.664 -0.039) 2.100 35.645 ( -1.437 -1.814 0.146) 2.319 36.345 ( 0.198 -0.435 -7.992) 8.006 36.493 ( -0.113 -0.507 7.719) 7.737 50.418 ( 6.369 4.447 -49.787) 50.390 51.424 ( -10.283 8.297 56.833) 58.348 ======================= Grid point 150 (67/100) ======================= q-point: (-0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.000 -6.802 -5.267) 8.603 1.085 ( -0.000 -8.630 -6.026) 10.526 1.509 ( 0.000 3.985 -2.267) 4.584 1.580 ( 0.000 2.750 0.654) 2.826 1.912 ( 0.000 -2.617 7.981) 8.399 2.195 ( -0.000 0.696 -19.026) 19.039 2.671 ( 0.000 -2.275 1.977) 3.014 2.858 ( 0.000 -4.970 3.417) 6.031 3.055 ( 0.000 -0.205 0.736) 0.764 3.086 ( 0.000 -0.593 2.092) 2.175 3.149 ( 0.000 -4.468 3.324) 5.569 3.611 ( 0.000 -1.409 1.967) 2.420 3.848 ( 0.000 3.928 -0.244) 3.936 3.865 ( -0.000 4.099 -3.435) 5.348 4.759 ( 0.000 11.688 6.250) 13.254 4.795 ( -0.000 2.473 -14.826) 15.031 18.568 ( -0.000 -0.994 0.294) 1.037 18.693 ( 0.000 1.063 -0.352) 1.120 35.656 ( -0.000 -2.904 0.199) 2.911 35.697 ( -0.000 -3.409 1.301) 3.649 36.403 ( 0.000 0.932 8.172) 8.225 36.587 ( -0.000 2.430 -6.511) 6.950 49.823 ( -0.000 -24.429 -15.401) 28.879 49.956 ( 0.000 -19.206 27.872) 33.848 ======================= Grid point 151 (68/100) ======================= q-point: (-0.41 -0.16 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.741 -0.741 -8.884) 8.945 1.059 ( 8.055 -8.055 -6.077) 12.911 1.519 ( -3.193 3.193 -1.256) 4.687 1.665 ( 3.168 -3.168 -4.550) 6.385 1.857 ( -1.191 1.191 11.776) 11.896 2.203 ( -0.319 0.319 -21.476) 21.481 2.664 ( -0.349 0.349 2.529) 2.577 2.746 ( 1.783 -1.783 2.958) 3.887 3.062 ( 0.608 -0.608 1.213) 1.487 3.075 ( 1.294 -1.294 2.093) 2.781 3.114 ( 3.256 -3.256 2.558) 5.267 3.599 ( 1.338 -1.338 2.314) 2.989 3.861 ( -3.708 3.708 -1.751) 5.529 3.939 ( -0.208 0.208 -0.396) 0.494 4.820 ( -1.672 1.672 -15.545) 15.724 4.899 ( -8.295 8.295 5.849) 13.108 18.558 ( 0.422 -0.422 0.322) 0.678 18.706 ( -0.407 0.407 -0.298) 0.648 35.599 ( 0.499 -0.499 0.154) 0.722 35.669 ( 2.996 -2.996 1.022) 4.359 36.414 ( -0.569 0.569 8.150) 8.189 36.616 ( -1.807 1.807 -5.799) 6.337 49.548 ( 13.353 -13.353 -10.268) 21.495 49.722 ( 17.612 -17.612 18.207) 30.852 ======================= Grid point 155 (69/100) ======================= q-point: ( 0.59 -0.16 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -3.681 3.681 4.862) 7.124 1.192 ( 4.030 -4.030 -2.313) 6.151 1.490 ( -4.024 4.024 11.750) 13.056 1.818 ( -2.654 2.654 10.998) 11.620 1.889 ( 2.033 -2.033 -11.795) 12.140 2.108 ( -0.955 0.955 -4.592) 4.787 2.623 ( 0.500 -0.500 1.132) 1.335 2.714 ( 2.618 -2.618 -2.454) 4.442 3.143 ( -0.047 0.047 1.820) 1.821 3.186 ( -0.344 0.344 -1.686) 1.755 3.346 ( -1.991 1.991 -6.667) 7.238 3.357 ( 3.960 -3.960 7.419) 9.295 3.853 ( -2.923 2.923 -0.825) 4.216 3.921 ( -0.245 0.245 0.163) 0.383 4.413 ( 1.921 -1.921 8.845) 9.253 4.523 ( 2.108 -2.108 -6.736) 7.366 18.631 ( -0.776 0.776 -0.394) 1.166 18.657 ( 0.637 -0.637 0.121) 0.909 35.626 ( -0.004 0.004 -0.034) 0.035 35.691 ( 2.612 -2.612 -0.405) 3.716 36.347 ( 0.432 -0.432 8.185) 8.208 36.501 ( 0.610 -0.610 -7.655) 7.703 50.244 ( -9.976 9.976 44.526) 46.707 51.528 ( -0.473 0.473 -60.229) 60.233 ======================= Grid point 158 (70/100) ======================= q-point: ( 0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.000 -1.647 1.856) 2.482 1.327 ( -0.000 -5.928 -3.073) 6.677 1.414 ( 0.000 3.934 5.199) 6.519 1.426 ( 0.000 6.219 -0.388) 6.231 1.889 ( 0.000 -0.786 1.512) 1.704 2.404 ( -0.000 5.036 -10.183) 11.361 2.749 ( -0.000 -6.324 -0.333) 6.333 2.893 ( -0.000 -2.801 1.204) 3.048 3.048 ( 0.000 0.096 1.980) 1.982 3.054 ( -0.000 -0.515 -0.078) 0.521 3.160 ( 0.000 -4.210 5.132) 6.638 3.620 ( -0.000 -2.287 1.075) 2.527 3.773 ( 0.000 3.488 -0.237) 3.496 3.856 ( -0.000 5.362 -5.603) 7.755 4.409 ( 0.000 9.281 7.659) 12.033 4.974 ( -0.000 3.496 -10.952) 11.496 18.588 ( -0.000 -1.452 0.282) 1.479 18.674 ( 0.000 1.433 -0.336) 1.472 35.718 ( -0.000 -3.243 -0.048) 3.244 35.729 ( -0.000 -1.738 0.883) 1.949 36.239 ( 0.000 0.941 7.149) 7.211 36.665 ( -0.000 1.030 -5.406) 5.504 49.657 ( 0.000 -0.785 22.490) 22.504 50.881 ( -0.000 -40.193 -26.059) 47.901 ======================= Grid point 159 (71/100) ======================= q-point: (-0.54 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -2.585 -3.131 -4.903) 6.366 1.284 ( 6.183 -5.939 -2.166) 8.843 1.432 ( -3.951 4.306 2.575) 6.387 1.580 ( 0.414 5.350 6.760) 8.631 1.856 ( 3.107 -5.816 -2.459) 7.037 2.475 ( -2.764 4.509 -12.540) 13.610 2.630 ( -1.658 -2.624 1.946) 3.664 2.784 ( -1.109 -2.848 -1.159) 3.269 3.045 ( 1.145 -0.275 1.243) 1.712 3.073 ( 0.736 -1.861 2.202) 2.975 3.113 ( 2.625 -2.240 3.716) 5.071 3.598 ( 1.839 -2.235 1.677) 3.345 3.824 ( -2.102 3.425 -1.990) 4.484 3.935 ( 0.947 1.203 -1.351) 2.042 4.585 ( -5.439 11.026 5.647) 13.529 5.018 ( -3.100 4.052 -11.590) 12.664 18.566 ( 0.387 -0.966 0.271) 1.076 18.697 ( -0.215 0.917 -0.260) 0.977 35.626 ( -1.215 -2.283 0.176) 2.592 35.707 ( 1.595 -2.221 0.783) 2.844 36.255 ( -0.425 0.896 6.963) 7.034 36.683 ( -0.898 1.452 -5.042) 5.323 49.617 ( 3.856 -5.546 18.638) 19.824 50.287 ( 18.265 -33.991 -16.904) 42.128 ======================= Grid point 166 (72/100) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 6.868 7.760) 10.363 1.234 ( 0.000 10.026 1.063) 10.082 1.358 ( -0.000 -1.018 0.396) 1.092 1.474 ( -0.000 -3.410 -0.851) 3.515 1.800 ( 0.000 8.045 1.163) 8.128 2.412 ( -0.000 5.687 -3.845) 6.864 2.905 ( -0.000 -6.571 -1.529) 6.747 2.919 ( -0.000 -0.097 -0.666) 0.673 3.029 ( 0.000 -0.867 0.647) 1.082 3.080 ( -0.000 -1.284 -0.277) 1.314 3.133 ( 0.000 -3.546 6.175) 7.121 3.663 ( -0.000 -3.246 0.467) 3.280 3.728 ( 0.000 1.332 -0.378) 1.385 3.813 ( 0.000 11.775 -6.437) 13.420 4.127 ( 0.000 2.393 7.833) 8.190 5.065 ( -0.000 2.513 -5.633) 6.168 18.615 ( -0.000 -1.625 0.199) 1.637 18.649 ( 0.000 1.518 -0.301) 1.547 35.735 ( 0.000 0.119 0.323) 0.344 35.791 ( -0.000 -3.302 -0.729) 3.382 36.108 ( 0.000 0.934 4.801) 4.891 36.735 ( -0.000 0.005 -3.000) 3.000 49.285 ( 0.000 3.809 11.520) 12.133 52.344 ( -0.000 -49.860 -28.351) 57.357 ======================= Grid point 167 (73/100) ======================= q-point: ( 0.32 -0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -0.870 2.639 4.143) 4.989 1.308 ( -2.725 0.609 0.631) 2.863 1.350 ( -4.182 7.416 0.865) 8.558 1.420 ( 1.273 -2.496 1.241) 3.064 1.980 ( 7.807 -1.475 -1.498) 8.085 2.512 ( -2.804 6.597 -4.974) 8.725 2.717 ( -4.053 -7.013 0.014) 8.100 2.860 ( -2.119 -0.246 -2.306) 3.141 3.024 ( 0.668 -0.317 1.581) 1.745 3.072 ( 0.210 -1.721 2.395) 2.957 3.085 ( 1.870 -1.457 1.865) 3.016 3.629 ( 2.386 -3.161 0.854) 4.052 3.790 ( 1.128 2.680 -1.212) 3.151 3.952 ( 0.120 1.887 -3.767) 4.215 4.255 ( -2.789 10.973 5.624) 12.642 5.086 ( -4.686 4.723 -5.798) 8.825 18.587 ( 0.314 -1.442 0.174) 1.486 18.679 ( -0.002 1.243 -0.190) 1.258 35.681 ( -2.071 -3.162 0.127) 3.782 35.730 ( -0.147 -1.048 0.235) 1.084 36.129 ( -0.162 1.122 4.144) 4.296 36.738 ( -0.465 0.667 -2.950) 3.060 49.329 ( -2.072 3.245 12.039) 12.640 51.500 ( 20.110 -49.917 -17.597) 56.620 ======================= Grid point 168 (74/100) ======================= q-point: (-0.68 -0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.715 0.715 -0.048) 1.012 1.301 ( -2.402 2.402 2.988) 4.524 1.391 ( 3.318 -3.318 0.978) 4.793 1.407 ( -6.819 6.819 2.756) 10.030 2.035 ( 6.755 -6.755 -2.884) 9.979 2.561 ( -5.403 5.403 -6.545) 10.061 2.569 ( 1.178 -1.178 1.820) 2.468 2.843 ( -0.807 0.807 -4.205) 4.357 3.039 ( 0.767 -0.767 1.717) 2.031 3.044 ( 0.466 -0.466 2.482) 2.568 3.096 ( 2.088 -2.088 2.362) 3.782 3.621 ( 3.029 -3.029 1.140) 4.433 3.839 ( -0.955 0.955 -2.495) 2.837 3.962 ( 0.182 -0.182 -0.669) 0.716 4.352 ( -8.430 8.430 3.795) 12.511 5.083 ( -6.024 6.024 -5.730) 10.266 18.574 ( 0.798 -0.798 0.187) 1.144 18.693 ( -0.576 0.576 -0.138) 0.827 35.615 ( 0.441 -0.441 0.072) 0.628 35.718 ( 0.438 -0.438 0.339) 0.706 36.140 ( -0.654 0.654 3.973) 4.079 36.740 ( -0.821 0.821 -2.939) 3.159 49.342 ( -2.274 2.274 12.117) 12.537 51.188 ( 38.431 -38.431 -14.763) 56.319 ======================= Grid point 174 (75/100) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 9.933 -0.000) 9.933 0.983 ( 0.000 12.994 -0.000) 12.994 1.382 ( -0.000 -1.367 0.000) 1.367 1.519 ( 0.000 17.243 -0.000) 17.243 1.520 ( -0.000 -0.505 0.000) 0.505 2.346 ( 0.000 3.814 -0.000) 3.814 2.913 ( 0.000 1.786 -0.000) 1.786 3.050 ( -0.000 -1.314 0.000) 1.314 3.082 ( -0.000 -7.658 0.000) 7.658 3.092 ( -0.000 -1.193 0.000) 1.193 3.101 ( -0.000 -0.658 0.000) 0.658 3.580 ( 0.000 14.362 -0.000) 14.362 3.724 ( -0.000 -0.232 0.000) 0.232 3.738 ( -0.000 -4.364 0.000) 4.364 4.060 ( -0.000 -1.185 0.000) 1.185 5.084 ( 0.000 0.722 -0.000) 0.722 18.623 ( 0.000 1.366 -0.000) 1.366 18.646 ( -0.000 -1.554 0.000) 1.554 35.712 ( 0.000 1.765 -0.000) 1.765 35.877 ( -0.000 -3.528 0.000) 3.528 36.030 ( 0.000 1.431 -0.000) 1.431 36.770 ( -0.000 -0.602 0.000) 0.602 49.122 ( 0.000 1.819 -0.000) 1.819 53.738 ( -0.000 -50.300 0.000) 50.300 ======================= Grid point 175 (76/100) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 1.089 7.096 -0.000) 7.179 1.119 ( -7.730 12.297 -0.000) 14.525 1.333 ( -1.976 -1.903 0.000) 2.743 1.466 ( -1.309 -1.982 0.000) 2.375 1.942 ( 12.048 6.590 0.000) 13.732 2.424 ( -2.227 5.825 -0.000) 6.236 2.847 ( -5.857 1.981 -0.000) 6.183 2.891 ( -4.057 -8.038 0.000) 9.004 3.023 ( 0.073 -0.978 0.000) 0.981 3.064 ( -0.094 -1.240 0.000) 1.243 3.111 ( 2.494 -1.595 0.000) 2.961 3.696 ( 3.380 -4.054 0.000) 5.279 3.766 ( 2.883 0.895 0.000) 3.019 3.888 ( -0.860 15.120 -0.000) 15.144 4.029 ( -0.222 -1.599 0.000) 1.614 5.056 ( -5.740 3.080 -0.000) 6.514 18.618 ( 0.315 -1.541 0.000) 1.573 18.656 ( 0.360 1.092 -0.000) 1.150 35.716 ( -1.457 0.360 -0.000) 1.501 35.771 ( -2.559 -3.552 0.000) 4.378 36.062 ( 0.150 1.395 -0.000) 1.403 36.759 ( -0.328 -0.033 -0.000) 0.330 49.126 ( -4.403 4.331 -0.000) 6.177 52.794 ( 15.588 -54.101 0.000) 56.302 ======================= Grid point 176 (77/100) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.551 2.689 -0.000) 2.745 1.206 ( -7.125 10.123 -0.000) 12.379 1.253 ( -2.554 0.244 -0.000) 2.566 1.422 ( 0.359 -1.431 0.000) 1.476 2.179 ( 8.453 -3.818 0.000) 9.276 2.493 ( -3.765 6.526 -0.000) 7.534 2.639 ( -2.105 -6.293 0.000) 6.636 2.835 ( -3.874 4.490 -0.000) 5.931 3.017 ( 0.673 -0.509 0.000) 0.844 3.040 ( 0.113 -1.010 0.000) 1.016 3.126 ( 2.963 -2.508 0.000) 3.882 3.684 ( 3.703 -4.187 0.000) 5.589 3.851 ( 2.514 1.010 0.000) 2.709 3.985 ( -0.746 -1.367 0.000) 1.557 4.105 ( -5.394 11.269 -0.000) 12.494 5.005 ( -7.683 6.056 -0.000) 9.783 18.594 ( 0.487 -1.299 0.000) 1.388 18.680 ( -0.106 0.810 -0.000) 0.817 35.642 ( -1.436 -2.176 0.000) 2.607 35.712 ( -1.334 0.740 -0.000) 1.525 36.087 ( -0.221 0.894 -0.000) 0.921 36.755 ( -0.531 0.454 -0.000) 0.698 49.136 ( -4.560 5.157 -0.000) 6.884 52.249 ( 33.147 -46.841 0.000) 57.383 ======================= Grid point 199 (78/100) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.000 0.000 -10.972) 10.972 0.668 ( -0.000 0.000 -10.972) 10.972 1.537 ( -0.000 0.000 -3.135) 3.135 1.537 ( -0.000 0.000 -3.135) 3.135 1.718 ( -0.000 0.000 -28.194) 28.194 2.077 ( 0.000 -0.000 9.196) 9.196 2.720 ( 0.000 -0.000 2.443) 2.443 2.720 ( 0.000 -0.000 2.443) 2.443 3.072 ( 0.000 -0.000 1.030) 1.030 3.072 ( 0.000 -0.000 1.030) 1.030 3.081 ( 0.000 -0.000 1.798) 1.798 3.616 ( 0.000 -0.000 2.323) 2.323 3.940 ( -0.000 0.000 -0.220) 0.220 3.940 ( -0.000 0.000 -0.220) 0.220 4.548 ( -0.000 0.000 -15.741) 15.741 5.220 ( 0.000 -0.000 5.942) 5.942 18.558 ( 0.000 -0.000 0.449) 0.449 18.710 ( -0.000 0.000 -0.285) 0.285 35.591 ( 0.000 -0.000 0.278) 0.278 35.591 ( 0.000 -0.000 0.278) 0.278 36.575 ( 0.000 -0.000 7.542) 7.542 36.575 ( -0.000 0.000 -4.328) 4.328 49.212 ( -0.000 0.000 -2.887) 2.887 49.212 ( -0.000 0.000 -2.887) 2.887 ======================= Grid point 203 (79/100) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 0.000 -3.761) 3.761 1.099 ( 0.000 0.000 2.874) 2.874 1.590 ( 0.000 0.000 -14.231) 14.231 1.840 ( 0.000 0.000 12.475) 12.475 1.870 ( 0.000 0.000 -13.061) 13.061 2.111 ( 0.000 0.000 12.528) 12.528 2.614 ( 0.000 0.000 -1.337) 1.337 2.643 ( 0.000 0.000 1.733) 1.733 3.157 ( 0.000 0.000 -2.688) 2.688 3.202 ( 0.000 0.000 2.105) 2.105 3.264 ( 0.000 0.000 -6.169) 6.169 3.388 ( 0.000 0.000 7.160) 7.160 3.906 ( 0.000 0.000 -2.187) 2.187 3.948 ( 0.000 0.000 2.273) 2.273 4.362 ( 0.000 0.000 -7.138) 7.138 4.483 ( 0.000 0.000 5.915) 5.915 18.639 ( 0.000 0.000 -0.617) 0.617 18.651 ( 0.000 0.000 0.652) 0.652 35.625 ( 0.000 0.000 0.063) 0.063 35.625 ( 0.000 0.000 0.076) 0.076 36.341 ( 0.000 0.000 -7.906) 7.906 36.488 ( 0.000 0.000 7.717) 7.717 50.466 ( 0.000 0.000 -52.007) 52.007 51.513 ( 0.000 0.000 58.862) 58.862 ======================= Grid point 208 (80/100) ======================= q-point: (-0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -0.000 -4.737 -8.224) 9.491 0.927 ( -0.000 -6.192 -8.262) 10.325 1.573 ( -0.000 2.177 -2.937) 3.656 1.603 ( -0.000 -0.222 -2.225) 2.236 1.876 ( 0.000 -0.793 11.397) 11.424 2.207 ( -0.000 0.448 -23.196) 23.200 2.660 ( 0.000 0.644 2.480) 2.563 2.739 ( -0.000 -5.725 3.371) 6.643 3.051 ( 0.000 -0.113 1.124) 1.130 3.064 ( 0.000 -1.236 1.822) 2.202 3.074 ( 0.000 -2.746 2.281) 3.570 3.584 ( 0.000 -1.063 2.265) 2.502 3.917 ( 0.000 2.522 -0.237) 2.533 3.924 ( 0.000 1.897 -1.050) 2.169 4.838 ( -0.000 1.555 -16.104) 16.179 4.990 ( 0.000 9.454 6.442) 11.440 18.554 ( 0.000 -0.400 0.352) 0.533 18.710 ( -0.000 0.550 -0.343) 0.648 35.606 ( -0.000 -1.795 0.199) 1.806 35.624 ( -0.000 -3.202 0.704) 3.278 36.420 ( 0.000 0.592 8.174) 8.195 36.636 ( -0.000 2.030 -5.238) 5.617 49.417 ( -0.000 -14.243 -6.235) 15.548 49.509 ( -0.000 -20.768 8.651) 22.498 ======================= Grid point 216 (81/100) ======================= q-point: (-0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.000 -3.598 -3.051) 4.717 1.189 ( -0.000 -6.863 -4.917) 8.442 1.498 ( 0.000 3.909 7.744) 8.675 1.544 ( 0.000 4.905 -1.438) 5.112 1.830 ( -0.000 -4.522 0.866) 4.604 2.505 ( -0.000 4.559 -13.412) 14.166 2.650 ( -0.000 -3.021 0.280) 3.034 2.805 ( -0.000 -5.380 1.547) 5.598 3.042 ( 0.000 -0.689 0.637) 0.938 3.043 ( 0.000 -0.620 2.453) 2.530 3.087 ( 0.000 -3.109 3.282) 4.521 3.578 ( 0.000 -1.843 1.498) 2.375 3.852 ( 0.000 3.923 -0.154) 3.927 3.920 ( -0.000 1.630 -2.556) 3.032 4.644 ( 0.000 12.305 5.919) 13.655 5.051 ( -0.000 3.723 -12.157) 12.714 18.563 ( -0.000 -0.998 0.254) 1.030 18.699 ( 0.000 1.054 -0.305) 1.097 35.653 ( -0.000 -2.949 0.141) 2.953 35.677 ( -0.000 -3.157 0.848) 3.269 36.260 ( 0.000 0.959 7.016) 7.081 36.693 ( -0.000 1.587 -4.820) 5.074 49.570 ( 0.000 -7.193 14.777) 16.435 50.096 ( -0.000 -34.628 -13.454) 37.149 ======================= Grid point 217 (82/100) ======================= q-point: (-0.48 -0.23 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.204 -0.204 -6.623) 6.630 1.158 ( 5.951 -5.951 -4.465) 9.527 1.510 ( -3.538 3.538 4.055) 6.440 1.663 ( -1.459 1.459 6.698) 7.009 1.739 ( 4.141 -4.141 -3.402) 6.773 2.552 ( -2.797 2.797 -14.491) 15.021 2.611 ( -0.333 0.333 2.949) 2.986 2.725 ( 2.650 -2.650 -1.768) 4.144 3.039 ( 0.749 -0.749 1.300) 1.677 3.040 ( 0.712 -0.712 1.686) 1.963 3.059 ( 2.671 -2.671 3.144) 4.915 3.561 ( 1.318 -1.318 1.752) 2.558 3.888 ( -2.602 2.602 -1.163) 3.859 3.947 ( -0.038 0.038 -0.422) 0.426 4.784 ( -7.468 7.468 6.189) 12.242 5.088 ( -2.577 2.577 -12.742) 13.253 18.552 ( 0.448 -0.448 0.273) 0.690 18.711 ( -0.453 0.453 -0.288) 0.703 35.597 ( 0.492 -0.492 0.107) 0.704 35.655 ( 2.654 -2.654 0.588) 3.799 36.270 ( -0.530 0.530 6.996) 7.036 36.711 ( -1.125 1.125 -4.412) 4.690 49.481 ( 6.444 -6.444 8.726) 12.618 49.726 ( 19.458 -19.458 -8.629) 28.838 ======================= Grid point 224 (83/100) ======================= q-point: ( 0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 3.717 5.081) 6.295 1.345 ( 0.000 0.031 1.866) 1.866 1.374 ( -0.000 -3.814 -1.991) 4.302 1.426 ( 0.000 6.387 0.344) 6.396 1.886 ( -0.000 0.510 -0.480) 0.700 2.542 ( -0.000 6.561 -4.561) 7.991 2.766 ( -0.000 -6.433 -1.347) 6.573 2.886 ( -0.000 -2.760 -0.448) 2.797 3.014 ( 0.000 -0.700 1.574) 1.723 3.056 ( -0.000 -1.139 -0.093) 1.143 3.075 ( 0.000 -2.288 3.682) 4.335 3.604 ( -0.000 -2.558 0.679) 2.646 3.777 ( 0.000 3.318 -0.134) 3.321 3.950 ( -0.000 1.899 -4.402) 4.794 4.284 ( 0.000 12.348 5.549) 13.538 5.136 ( -0.000 4.295 -6.166) 7.515 18.584 ( -0.000 -1.416 0.174) 1.427 18.679 ( 0.000 1.376 -0.211) 1.392 35.716 ( -0.000 -1.859 0.495) 1.924 35.719 ( -0.000 -3.582 -0.078) 3.582 36.131 ( 0.000 1.208 4.223) 4.393 36.743 ( -0.000 0.737 -2.864) 2.957 49.352 ( 0.000 2.457 10.641) 10.921 51.284 ( -0.000 -51.733 -16.035) 54.161 ======================= Grid point 225 (84/100) ======================= q-point: (-0.62 -0.24 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -1.836 -0.108 -0.497) 1.905 1.307 ( 3.166 -3.014 -0.170) 4.374 1.349 ( -1.011 0.390 3.621) 3.780 1.521 ( -3.966 6.537 0.783) 7.686 1.901 ( 5.545 -5.468 -1.902) 8.016 2.589 ( -2.766 -2.434 1.430) 3.952 2.648 ( -2.532 3.227 -5.361) 6.750 2.846 ( 0.266 -0.577 -4.532) 4.577 3.016 ( 1.217 -0.452 1.929) 2.325 3.039 ( 0.261 -1.578 2.175) 2.700 3.052 ( 1.896 -1.714 1.617) 3.024 3.573 ( 1.602 -2.347 0.978) 3.005 3.851 ( -0.322 3.055 -0.894) 3.199 3.959 ( 0.056 -0.300 -1.119) 1.159 4.495 ( -5.095 11.195 3.743) 12.857 5.189 ( -3.873 4.995 -6.504) 9.069 18.562 ( 0.362 -0.955 0.166) 1.035 18.701 ( -0.261 0.919 -0.164) 0.970 35.623 ( -1.145 -2.226 0.111) 2.506 35.697 ( 1.570 -2.200 0.374) 2.728 36.150 ( -0.348 0.904 4.047) 4.161 36.756 ( -0.621 1.034 -2.698) 2.955 49.371 ( -0.752 0.838 8.331) 8.407 50.543 ( 22.923 -41.760 -9.910) 48.658 ======================= Grid point 232 (85/100) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 7.818 -0.000) 7.818 1.224 ( 0.000 10.602 -0.000) 10.602 1.353 ( -0.000 -1.318 0.000) 1.318 1.482 ( -0.000 -3.144 0.000) 3.144 1.791 ( 0.000 9.133 -0.000) 9.133 2.448 ( 0.000 6.085 -0.000) 6.085 2.926 ( -0.000 -0.626 0.000) 0.626 2.928 ( -0.000 -7.402 0.000) 7.402 3.023 ( -0.000 -1.334 0.000) 1.334 3.065 ( -0.000 -1.342 0.000) 1.342 3.083 ( -0.000 -1.112 0.000) 1.112 3.658 ( -0.000 -3.397 0.000) 3.397 3.732 ( 0.000 1.190 -0.000) 1.190 3.897 ( 0.000 16.200 -0.000) 16.200 4.030 ( -0.000 -1.577 0.000) 1.577 5.118 ( 0.000 2.730 -0.000) 2.730 18.613 ( -0.000 -1.618 0.000) 1.618 18.652 ( 0.000 1.456 -0.000) 1.456 35.732 ( 0.000 0.009 -0.000) 0.009 35.800 ( -0.000 -3.920 0.000) 3.920 36.061 ( 0.000 1.510 -0.000) 1.510 36.763 ( -0.000 -0.024 0.000) 0.024 49.178 ( 0.000 3.460 -0.000) 3.460 52.621 ( -0.000 -57.537 0.000) 57.537 ======================= Grid point 233 (86/100) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.338 4.419 -0.000) 4.432 1.303 ( -2.208 -0.862 -0.000) 2.371 1.344 ( -6.030 9.715 -0.000) 11.435 1.409 ( 0.839 -3.502 0.000) 3.601 1.994 ( 8.466 -1.139 0.000) 8.542 2.557 ( -2.302 6.312 -0.000) 6.719 2.719 ( -4.779 -6.837 0.000) 8.342 2.890 ( -1.285 0.872 -0.000) 1.552 3.003 ( 0.564 -0.925 0.000) 1.084 3.039 ( 0.018 -1.190 0.000) 1.190 3.076 ( 1.793 -1.767 0.000) 2.517 3.621 ( 2.261 -3.241 0.000) 3.952 3.801 ( 2.060 2.419 -0.000) 3.177 3.997 ( -0.283 -1.460 0.000) 1.487 4.193 ( -3.033 14.303 -0.000) 14.621 5.141 ( -5.010 5.018 -0.000) 7.092 18.585 ( 0.313 -1.440 0.000) 1.474 18.681 ( -0.018 1.212 -0.000) 1.212 35.679 ( -2.012 -3.148 0.000) 3.736 35.728 ( -0.158 -1.234 0.000) 1.244 36.090 ( -0.088 1.237 -0.000) 1.240 36.765 ( -0.391 0.583 -0.000) 0.702 49.218 ( -3.226 4.347 -0.000) 5.413 51.669 ( 21.458 -54.287 0.000) 58.374 ======================= Grid point 234 (87/100) ======================= q-point: ( 0.25 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -1.560 1.560 -0.000) 2.206 1.275 ( -1.522 1.522 -0.000) 2.152 1.380 ( 2.504 -2.504 0.000) 3.541 1.389 ( -7.615 7.615 -0.000) 10.769 2.062 ( 7.027 -7.027 0.000) 9.938 2.551 ( 1.472 -1.472 0.000) 2.082 2.626 ( -5.528 5.528 -0.000) 7.818 2.895 ( -1.332 1.332 -0.000) 1.883 3.003 ( 0.831 -0.831 0.000) 1.175 3.023 ( 0.539 -0.539 0.000) 0.762 3.077 ( 2.181 -2.181 0.000) 3.084 3.610 ( 2.996 -2.996 0.000) 4.237 3.863 ( -0.112 0.112 -0.000) 0.158 3.968 ( 0.251 -0.251 0.000) 0.355 4.315 ( -8.879 8.879 -0.000) 12.557 5.138 ( -6.431 6.431 -0.000) 9.095 18.572 ( 0.791 -0.791 0.000) 1.119 18.694 ( -0.581 0.581 -0.000) 0.821 35.614 ( 0.454 -0.454 0.000) 0.642 35.715 ( 0.485 -0.485 0.000) 0.687 36.102 ( -0.624 0.624 -0.000) 0.883 36.768 ( -0.709 0.709 -0.000) 1.003 49.230 ( -3.973 3.973 -0.000) 5.618 51.328 ( 41.175 -41.175 0.000) 58.230 ======================= Grid point 266 (88/100) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.000 0.000 -9.479) 9.479 0.859 ( -0.000 0.000 -9.479) 9.479 1.596 ( -0.000 0.000 -3.136) 3.136 1.596 ( -0.000 0.000 -3.136) 3.136 1.871 ( 0.000 -0.000 12.646) 12.646 2.212 ( -0.000 0.000 -24.790) 24.790 2.671 ( 0.000 -0.000 2.757) 2.757 2.671 ( 0.000 -0.000 2.757) 2.757 3.043 ( 0.000 -0.000 2.231) 2.231 3.050 ( 0.000 -0.000 1.271) 1.271 3.050 ( 0.000 -0.000 1.271) 1.271 3.573 ( 0.000 -0.000 2.258) 2.258 3.944 ( -0.000 0.000 -0.235) 0.235 3.944 ( -0.000 0.000 -0.235) 0.235 4.855 ( -0.000 0.000 -16.610) 16.610 5.095 ( 0.000 -0.000 7.388) 7.388 18.550 ( 0.000 -0.000 0.421) 0.421 18.715 ( -0.000 0.000 -0.342) 0.342 35.587 ( 0.000 -0.000 0.171) 0.171 35.587 ( 0.000 -0.000 0.171) 0.171 36.426 ( 0.000 -0.000 8.186) 8.186 36.659 ( -0.000 0.000 -4.527) 4.527 49.267 ( -0.000 0.000 -2.910) 2.910 49.267 ( -0.000 0.000 -2.910) 2.910 ======================= Grid point 275 (89/100) ======================= q-point: (-0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.000 -2.727 -6.058) 6.644 1.065 ( -0.000 -4.676 -6.468) 7.982 1.570 ( 0.000 3.229 8.203) 8.816 1.622 ( -0.000 2.653 -2.264) 3.488 1.727 ( -0.000 -4.964 1.668) 5.237 2.582 ( -0.000 2.837 -14.447) 14.723 2.621 ( 0.000 -0.254 1.661) 1.681 2.692 ( -0.000 -4.950 -0.884) 5.028 3.022 ( 0.000 -1.533 2.578) 2.999 3.030 ( 0.000 -0.387 1.051) 1.120 3.037 ( 0.000 -1.284 1.612) 2.060 3.547 ( 0.000 -1.147 1.720) 2.068 3.921 ( 0.000 2.539 -0.182) 2.545 3.941 ( -0.000 0.654 -0.799) 1.033 4.864 ( 0.000 8.237 6.825) 10.697 5.116 ( -0.000 2.376 -13.203) 13.415 18.548 ( 0.000 -0.468 0.285) 0.548 18.716 ( 0.000 0.557 -0.312) 0.638 35.603 ( -0.000 -1.743 0.103) 1.746 35.614 ( -0.000 -2.596 0.381) 2.624 36.276 ( 0.000 0.571 7.022) 7.045 36.724 ( -0.000 1.221 -4.111) 4.288 49.404 ( -0.000 -7.576 3.372) 8.292 49.525 ( -0.000 -19.881 -5.263) 20.566 ======================= Grid point 283 (90/100) ======================= q-point: (-0.55 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.000 0.290 0.604) 0.670 1.262 ( -0.000 -5.682 -2.795) 6.332 1.364 ( 0.000 1.633 5.017) 5.276 1.563 ( 0.000 5.770 -0.642) 5.806 1.839 ( -0.000 -4.419 -0.919) 4.513 2.644 ( -0.000 1.917 -1.791) 2.623 2.657 ( -0.000 -4.096 -0.758) 4.166 2.841 ( -0.000 -0.188 -4.912) 4.916 2.998 ( 0.000 -0.859 2.167) 2.331 3.033 ( -0.000 -1.101 0.344) 1.153 3.036 ( 0.000 -1.569 1.965) 2.514 3.556 ( -0.000 -2.061 0.850) 2.230 3.854 ( 0.000 3.926 -0.072) 3.927 3.959 ( -0.000 -0.225 -1.575) 1.591 4.549 ( 0.000 12.168 3.972) 12.800 5.230 ( -0.000 4.583 -6.816) 8.214 18.559 ( -0.000 -0.995 0.155) 1.007 18.704 ( 0.000 1.049 -0.183) 1.065 35.651 ( -0.000 -2.969 0.064) 2.970 35.665 ( -0.000 -2.925 0.432) 2.956 36.154 ( 0.000 0.996 4.083) 4.203 36.763 ( -0.000 1.125 -2.587) 2.821 49.378 ( 0.000 0.104 6.441) 6.442 50.300 ( -0.000 -42.568 -7.966) 43.307 ======================= Grid point 284 (91/100) ======================= q-point: (-0.55 -0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.511 0.511 -2.861) 2.951 1.221 ( 4.236 -4.236 -2.267) 6.405 1.381 ( -1.606 1.606 6.555) 6.937 1.624 ( -3.335 3.335 -0.019) 4.716 1.789 ( 4.681 -4.681 -1.854) 6.875 2.563 ( -0.596 0.596 2.033) 2.201 2.670 ( 1.831 -1.831 -1.536) 3.011 2.862 ( -1.884 1.884 -8.902) 9.292 2.997 ( 1.491 -1.491 2.636) 3.376 3.015 ( 0.389 -0.389 0.957) 1.104 3.025 ( 0.886 -0.886 0.746) 1.458 3.535 ( 1.281 -1.281 0.975) 2.057 3.904 ( -1.927 1.927 -0.640) 2.799 3.954 ( 0.148 -0.148 -0.294) 0.361 4.682 ( -6.594 6.594 4.332) 10.283 5.276 ( -3.208 3.208 -7.136) 8.455 18.548 ( 0.453 -0.453 0.160) 0.660 18.716 ( -0.480 0.480 -0.178) 0.702 35.595 ( 0.459 -0.459 0.054) 0.652 35.647 ( 2.435 -2.435 0.265) 3.454 36.165 ( -0.495 0.495 4.063) 4.123 36.776 ( -0.777 0.777 -2.412) 2.650 49.371 ( 0.454 -0.454 3.541) 3.599 49.855 ( 23.933 -23.933 -4.964) 34.209 ======================= Grid point 291 (92/100) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 5.219 -0.000) 5.219 1.331 ( -0.000 -0.821 0.000) 0.821 1.396 ( -0.000 -4.972 0.000) 4.972 1.419 ( 0.000 8.423 -0.000) 8.423 1.892 ( 0.000 0.910 -0.000) 0.910 2.582 ( 0.000 6.240 -0.000) 6.240 2.783 ( -0.000 -6.547 0.000) 6.547 2.894 ( -0.000 -1.877 0.000) 1.877 2.997 ( -0.000 -1.184 0.000) 1.184 3.039 ( -0.000 -1.208 0.000) 1.208 3.057 ( -0.000 -1.368 0.000) 1.368 3.597 ( -0.000 -2.635 0.000) 2.635 3.778 ( 0.000 3.247 -0.000) 3.247 3.999 ( -0.000 -1.414 0.000) 1.414 4.225 ( 0.000 15.371 -0.000) 15.371 5.194 ( 0.000 4.570 -0.000) 4.570 18.582 ( -0.000 -1.403 0.000) 1.403 18.681 ( 0.000 1.347 -0.000) 1.347 35.712 ( -0.000 -1.890 0.000) 1.890 35.720 ( -0.000 -3.746 0.000) 3.746 36.090 ( 0.000 1.360 -0.000) 1.360 36.770 ( 0.000 0.640 -0.000) 0.640 49.254 ( 0.000 3.712 -0.000) 3.712 51.438 ( -0.000 -56.429 0.000) 56.429 ======================= Grid point 292 (93/100) ======================= q-point: ( 0.31 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -1.533 1.883 -0.000) 2.429 1.299 ( -0.338 -0.009 -0.000) 0.338 1.330 ( 1.767 -3.635 0.000) 4.042 1.516 ( -4.682 6.935 -0.000) 8.368 1.920 ( 6.093 -5.419 0.000) 8.154 2.572 ( -3.241 -3.323 0.000) 4.642 2.700 ( -0.942 2.590 -0.000) 2.756 2.900 ( 0.245 1.022 -0.000) 1.051 2.985 ( 0.839 -0.883 0.000) 1.218 3.017 ( 0.088 -0.844 0.000) 0.849 3.042 ( 1.171 -1.459 0.000) 1.871 3.563 ( 1.501 -2.371 0.000) 2.806 3.859 ( 0.345 3.011 -0.000) 3.030 3.971 ( -0.276 -1.046 0.000) 1.082 4.458 ( -4.926 11.216 -0.000) 12.250 5.250 ( -4.146 5.326 -0.000) 6.750 18.561 ( 0.353 -0.951 0.000) 1.014 18.703 ( -0.275 0.920 -0.000) 0.960 35.622 ( -1.121 -2.200 0.000) 2.469 35.693 ( 1.559 -2.192 0.000) 2.690 36.112 ( -0.316 0.913 -0.000) 0.966 36.781 ( -0.528 0.901 -0.000) 1.044 49.295 ( -2.271 2.998 -0.000) 3.761 50.637 ( 24.613 -44.719 0.000) 51.045 ======================= Grid point 331 (94/100) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.000 0.000 -7.172) 7.172 1.015 ( -0.000 0.000 -7.172) 7.172 1.627 ( 0.000 -0.000 12.953) 12.953 1.650 ( -0.000 0.000 -2.557) 2.557 1.650 ( -0.000 0.000 -2.557) 2.557 2.621 ( 0.000 -0.000 2.526) 2.526 2.621 ( 0.000 -0.000 2.526) 2.526 2.627 ( -0.000 0.000 -19.597) 19.597 3.002 ( 0.000 -0.000 2.121) 2.121 3.026 ( 0.000 -0.000 1.223) 1.223 3.026 ( 0.000 -0.000 1.223) 1.223 3.535 ( 0.000 -0.000 1.762) 1.762 3.948 ( -0.000 0.000 -0.203) 0.203 3.948 ( -0.000 0.000 -0.203) 0.203 4.953 ( 0.000 -0.000 7.645) 7.645 5.141 ( -0.000 0.000 -13.621) 13.621 18.543 ( 0.000 -0.000 0.317) 0.317 18.722 ( -0.000 0.000 -0.321) 0.321 35.585 ( 0.000 -0.000 0.062) 0.062 35.585 ( 0.000 -0.000 0.062) 0.062 36.282 ( 0.000 -0.000 7.039) 7.039 36.737 ( -0.000 0.000 -3.773) 3.773 49.317 ( -0.000 0.000 -2.381) 2.381 49.317 ( -0.000 0.000 -2.381) 2.381 ======================= Grid point 342 (95/100) ======================= q-point: (-0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -0.000 -0.718 -2.784) 2.875 1.160 ( -0.000 -3.808 -3.595) 5.237 1.400 ( 0.000 1.600 7.542) 7.710 1.655 ( 0.000 3.126 -1.239) 3.362 1.739 ( -0.000 -4.471 -1.123) 4.610 2.599 ( -0.000 -1.695 0.723) 1.843 2.616 ( -0.000 -2.800 1.589) 3.219 2.887 ( -0.000 3.013 -10.435) 10.862 2.979 ( 0.000 -0.902 1.828) 2.038 3.013 ( 0.000 -0.623 0.946) 1.132 3.014 ( 0.000 -0.652 0.637) 0.911 3.522 ( 0.000 -1.217 0.942) 1.538 3.924 ( 0.000 2.574 -0.098) 2.576 3.953 ( -0.000 -0.219 -0.484) 0.531 4.752 ( 0.000 7.127 4.811) 8.599 5.310 ( -0.000 2.948 -7.390) 7.956 18.543 ( -0.000 -0.494 0.160) 0.519 18.721 ( 0.000 0.570 -0.190) 0.601 35.602 ( -0.000 -1.687 0.035) 1.688 35.609 ( -0.000 -2.229 0.166) 2.235 36.170 ( 0.000 0.550 4.081) 4.118 36.784 ( -0.000 0.842 -2.284) 2.434 49.365 ( 0.000 -0.991 1.129) 1.502 49.604 ( -0.000 -24.081 -3.043) 24.272 ======================= Grid point 350 (96/100) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 2.492 -0.000) 2.492 1.288 ( -0.000 -5.282 0.000) 5.282 1.322 ( 0.000 0.040 -0.000) 0.040 1.569 ( 0.000 6.152 -0.000) 6.152 1.849 ( -0.000 -4.365 0.000) 4.365 2.650 ( -0.000 -0.550 0.000) 0.550 2.666 ( -0.000 -4.731 0.000) 4.731 2.899 ( 0.000 3.271 -0.000) 3.271 2.975 ( -0.000 -0.892 0.000) 0.892 3.017 ( -0.000 -0.852 0.000) 0.852 3.029 ( -0.000 -1.267 0.000) 1.267 3.548 ( -0.000 -2.124 0.000) 2.124 3.855 ( 0.000 3.927 -0.000) 3.927 3.974 ( -0.000 -0.998 0.000) 0.998 4.510 ( 0.000 12.037 -0.000) 12.037 5.295 ( 0.000 4.887 -0.000) 4.887 18.557 ( -0.000 -0.991 0.000) 0.991 18.706 ( 0.000 1.047 -0.000) 1.047 35.650 ( -0.000 -2.978 0.000) 2.978 35.661 ( -0.000 -2.831 0.000) 2.831 36.115 ( 0.000 1.018 -0.000) 1.018 36.787 ( 0.000 0.984 -0.000) 0.984 49.320 ( 0.000 2.524 -0.000) 2.524 50.376 ( -0.000 -45.602 0.000) 45.602 ======================= Grid point 351 (97/100) ======================= q-point: ( 0.37 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -1.226 1.226 -0.000) 1.734 1.242 ( 3.553 -3.553 0.000) 5.024 1.321 ( -0.676 0.676 -0.000) 0.955 1.626 ( -3.765 3.765 -0.000) 5.324 1.806 ( 4.854 -4.854 0.000) 6.865 2.543 ( -0.749 0.749 -0.000) 1.060 2.683 ( 3.629 -3.629 0.000) 5.132 2.952 ( -3.099 3.099 -0.000) 4.383 2.968 ( 0.659 -0.659 0.000) 0.932 3.006 ( 0.288 -0.288 0.000) 0.407 3.018 ( 0.852 -0.852 0.000) 1.204 3.526 ( 1.257 -1.257 0.000) 1.777 3.910 ( -1.686 1.686 -0.000) 2.385 3.956 ( 0.232 -0.232 0.000) 0.328 4.639 ( -6.189 6.189 -0.000) 8.752 5.344 ( -3.431 3.431 -0.000) 4.852 18.546 ( 0.451 -0.451 0.000) 0.638 18.718 ( -0.489 0.489 -0.000) 0.691 35.595 ( 0.442 -0.442 0.000) 0.625 35.645 ( 2.360 -2.360 0.000) 3.338 36.126 ( -0.482 0.482 -0.000) 0.681 36.798 ( -0.671 0.671 -0.000) 0.949 49.340 ( -1.431 1.431 -0.000) 2.023 49.903 ( 25.584 -25.584 0.000) 36.181 ======================= Grid point 399 (98/100) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -0.000 0.000 -3.937) 3.937 1.119 ( -0.000 0.000 -3.937) 3.937 1.418 ( 0.000 -0.000 8.664) 8.664 1.687 ( -0.000 0.000 -1.450) 1.450 1.687 ( -0.000 0.000 -1.450) 1.450 2.582 ( 0.000 -0.000 1.563) 1.563 2.582 ( 0.000 -0.000 1.563) 1.563 2.921 ( -0.000 0.000 -11.473) 11.473 2.969 ( 0.000 -0.000 1.312) 1.312 3.007 ( 0.000 -0.000 0.768) 0.768 3.007 ( 0.000 -0.000 0.768) 0.768 3.509 ( 0.000 -0.000 0.959) 0.959 3.951 ( -0.000 0.000 -0.119) 0.119 3.951 ( -0.000 0.000 -0.119) 0.119 4.827 ( 0.000 -0.000 5.391) 5.391 5.342 ( -0.000 0.000 -7.621) 7.621 18.538 ( 0.000 -0.000 0.168) 0.168 18.727 ( -0.000 0.000 -0.198) 0.198 35.584 ( 0.000 -0.000 0.006) 0.006 35.584 ( 0.000 -0.000 0.006) 0.006 36.176 ( 0.000 -0.000 4.092) 4.092 36.793 ( -0.000 0.000 -2.149) 2.149 49.352 ( -0.000 0.000 -1.350) 1.350 49.352 ( -0.000 0.000 -1.350) 1.350 ======================= Grid point 410 (99/100) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 0.693 -0.000) 0.693 1.194 ( -0.000 -3.517 0.000) 3.517 1.329 ( 0.000 0.400 -0.000) 0.400 1.667 ( 0.000 3.325 -0.000) 3.325 1.750 ( -0.000 -4.337 0.000) 4.337 2.592 ( -0.000 -2.452 0.000) 2.452 2.600 ( -0.000 -2.865 0.000) 2.865 2.961 ( -0.000 -0.479 0.000) 0.479 2.988 ( 0.000 3.989 -0.000) 3.989 3.004 ( -0.000 -0.423 0.000) 0.423 3.008 ( -0.000 -0.767 0.000) 0.767 3.513 ( -0.000 -1.234 0.000) 1.234 3.925 ( 0.000 2.591 -0.000) 2.591 3.958 ( -0.000 -0.557 0.000) 0.557 4.704 ( 0.000 6.631 -0.000) 6.631 5.380 ( 0.000 3.150 -0.000) 3.150 18.542 ( -0.000 -0.498 0.000) 0.498 18.723 ( 0.000 0.576 -0.000) 0.576 35.602 ( -0.000 -1.665 0.000) 1.665 35.607 ( -0.000 -2.102 0.000) 2.102 36.131 ( 0.000 0.542 -0.000) 0.542 36.806 ( 0.000 0.733 -0.000) 0.733 49.355 ( 0.000 1.032 -0.000) 1.032 49.633 ( -0.000 -25.645 0.000) 25.645 ======================= Grid point 468 (100/100) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.000 0.000 -0.000) 0.000 1.157 ( -0.000 0.000 -0.000) 0.000 1.333 ( -0.000 0.000 -0.000) 0.000 1.701 ( -0.000 0.000 -0.000) 0.000 1.701 ( -0.000 0.000 -0.000) 0.000 2.567 ( -0.000 0.000 -0.000) 0.000 2.567 ( -0.000 0.000 -0.000) 0.000 2.956 ( -0.000 0.000 -0.000) 0.000 3.000 ( -0.000 0.000 -0.000) 0.000 3.000 ( -0.000 0.000 -0.000) 0.000 3.032 ( -0.000 0.000 -0.000) 0.000 3.500 ( -0.000 0.000 -0.000) 0.000 3.952 ( -0.000 0.000 -0.000) 0.000 3.952 ( -0.000 0.000 -0.000) 0.000 4.773 ( -0.000 0.000 -0.000) 0.000 5.414 ( -0.000 0.000 -0.000) 0.000 18.537 ( -0.000 0.000 -0.000) 0.000 18.729 ( -0.000 0.000 -0.000) 0.000 35.584 ( -0.000 0.000 -0.000) 0.000 35.584 ( -0.000 0.000 -0.000) 0.000 36.137 ( -0.000 0.000 -0.000) 0.000 36.814 ( -0.000 0.000 -0.000) 0.000 49.365 ( -0.000 0.000 -0.000) 0.000 49.365 ( -0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 64.515 64.515 64.576 -0.000 0.000 0.000 3/21504 20.0 19.097 19.097 19.476 -0.000 0.000 0.000 3/21504 30.0 8.437 8.437 8.905 -0.000 0.000 0.000 3/21504 40.0 4.907 4.907 5.361 -0.000 0.000 0.000 3/21504 50.0 3.467 3.467 3.810 -0.000 0.000 0.000 3/21504 60.0 3.702 3.702 3.209 -0.000 0.000 0.000 3/21504 70.0 8.448 8.448 3.940 -0.000 0.000 0.000 3/21504 80.0 23.300 23.300 7.219 -0.000 0.000 0.000 3/21504 90.0 46.015 46.015 12.872 -0.000 0.000 0.000 3/21504 100.0 49.219 49.219 14.838 -0.000 0.000 0.000 3/21504 110.0 37.674 37.674 11.678 -0.000 0.000 0.000 3/21504 120.0 28.696 28.696 8.267 -0.000 0.000 0.000 3/21504 130.0 22.014 22.014 5.886 -0.000 0.000 0.000 3/21504 140.0 16.659 16.659 4.293 -0.000 0.000 0.000 3/21504 150.0 12.513 12.513 3.229 -0.000 0.000 0.000 3/21504 160.0 9.437 9.437 2.514 -0.000 0.000 0.000 3/21504 170.0 7.195 7.195 2.023 -0.000 0.000 0.000 3/21504 180.0 5.565 5.565 1.677 -0.000 0.000 0.000 3/21504 190.0 4.372 4.372 1.426 -0.000 0.000 0.000 3/21504 200.0 3.493 3.493 1.239 -0.000 0.000 0.000 3/21504 210.0 2.839 2.839 1.096 -0.000 0.000 0.000 3/21504 220.0 2.346 2.346 0.985 -0.000 0.000 0.000 3/21504 230.0 1.971 1.971 0.897 -0.000 0.000 0.000 3/21504 240.0 1.681 1.681 0.825 -0.000 0.000 0.000 3/21504 250.0 1.455 1.455 0.766 -0.000 0.000 0.000 3/21504 260.0 1.276 1.276 0.717 -0.000 0.000 0.000 3/21504 270.0 1.132 1.132 0.676 -0.000 0.000 0.000 3/21504 280.0 1.015 1.015 0.641 -0.000 0.000 0.000 3/21504 290.0 0.919 0.919 0.611 -0.000 0.000 0.000 3/21504 300.0 0.840 0.840 0.585 -0.000 0.000 0.000 3/21504 310.0 0.773 0.773 0.562 -0.000 0.000 0.000 3/21504 320.0 0.716 0.716 0.542 -0.000 0.000 0.000 3/21504 330.0 0.668 0.668 0.525 -0.000 0.000 0.000 3/21504 340.0 0.626 0.626 0.509 -0.000 0.000 0.000 3/21504 350.0 0.590 0.590 0.496 -0.000 0.000 0.000 3/21504 360.0 0.558 0.558 0.483 -0.000 0.000 0.000 3/21504 370.0 0.530 0.530 0.473 -0.000 0.000 0.000 3/21504 380.0 0.505 0.505 0.463 -0.000 0.000 0.000 3/21504 390.0 0.483 0.483 0.454 -0.000 0.000 0.000 3/21504 400.0 0.463 0.463 0.447 -0.000 0.000 0.000 3/21504 410.0 0.446 0.446 0.440 -0.000 0.000 0.000 3/21504 420.0 0.429 0.429 0.434 -0.000 0.000 0.000 3/21504 430.0 0.415 0.415 0.428 -0.000 0.000 0.000 3/21504 440.0 0.401 0.401 0.423 -0.000 0.000 0.000 3/21504 450.0 0.389 0.389 0.418 -0.000 0.000 0.000 3/21504 460.0 0.378 0.378 0.414 -0.000 0.000 0.000 3/21504 470.0 0.367 0.367 0.410 -0.000 0.000 0.000 3/21504 480.0 0.358 0.358 0.407 -0.000 0.000 0.000 3/21504 490.0 0.349 0.349 0.404 -0.000 0.000 0.000 3/21504 500.0 0.341 0.341 0.401 -0.000 0.000 0.000 3/21504 510.0 0.333 0.333 0.398 -0.000 0.000 0.000 3/21504 520.0 0.325 0.325 0.396 -0.000 0.000 0.000 3/21504 530.0 0.319 0.319 0.393 -0.000 0.000 0.000 3/21504 540.0 0.312 0.312 0.391 -0.000 0.000 0.000 3/21504 550.0 0.306 0.306 0.389 -0.000 0.000 0.000 3/21504 560.0 0.300 0.300 0.387 -0.000 0.000 0.000 3/21504 570.0 0.295 0.295 0.385 -0.000 0.000 0.000 3/21504 580.0 0.290 0.290 0.383 -0.000 0.000 0.000 3/21504 590.0 0.285 0.285 0.381 -0.000 0.000 0.000 3/21504 600.0 0.280 0.280 0.380 -0.000 0.000 0.000 3/21504 610.0 0.276 0.276 0.378 -0.000 0.000 0.000 3/21504 620.0 0.271 0.271 0.377 -0.000 0.000 0.000 3/21504 630.0 0.267 0.267 0.375 -0.000 0.000 0.000 3/21504 640.0 0.264 0.264 0.373 -0.000 0.000 0.000 3/21504 650.0 0.260 0.260 0.372 -0.000 0.000 0.000 3/21504 660.0 0.256 0.256 0.370 -0.000 0.000 0.000 3/21504 670.0 0.253 0.253 0.369 -0.000 0.000 0.000 3/21504 680.0 0.249 0.249 0.368 -0.000 0.000 0.000 3/21504 690.0 0.246 0.246 0.366 -0.000 0.000 0.000 3/21504 700.0 0.243 0.243 0.365 -0.000 0.000 0.000 3/21504 710.0 0.240 0.240 0.363 -0.000 0.000 0.000 3/21504 720.0 0.237 0.237 0.362 -0.000 0.000 0.000 3/21504 730.0 0.234 0.234 0.360 -0.000 0.000 0.000 3/21504 740.0 0.232 0.232 0.359 -0.000 0.000 0.000 3/21504 750.0 0.229 0.229 0.357 -0.000 0.000 0.000 3/21504 760.0 0.226 0.226 0.356 -0.000 0.000 0.000 3/21504 770.0 0.224 0.224 0.355 -0.000 0.000 0.000 3/21504 780.0 0.221 0.221 0.353 -0.000 0.000 0.000 3/21504 790.0 0.219 0.219 0.352 -0.000 0.000 0.000 3/21504 800.0 0.217 0.217 0.350 -0.000 0.000 0.000 3/21504 810.0 0.214 0.214 0.349 -0.000 0.000 0.000 3/21504 820.0 0.212 0.212 0.347 -0.000 0.000 0.000 3/21504 830.0 0.210 0.210 0.346 -0.000 0.000 0.000 3/21504 840.0 0.208 0.208 0.344 -0.000 0.000 0.000 3/21504 850.0 0.206 0.206 0.343 -0.000 0.000 0.000 3/21504 860.0 0.204 0.204 0.341 -0.000 0.000 0.000 3/21504 870.0 0.202 0.202 0.340 -0.000 0.000 0.000 3/21504 880.0 0.200 0.200 0.339 -0.000 0.000 0.000 3/21504 890.0 0.198 0.198 0.337 -0.000 0.000 0.000 3/21504 900.0 0.196 0.196 0.336 -0.000 0.000 0.000 3/21504 910.0 0.194 0.194 0.334 -0.000 0.000 0.000 3/21504 920.0 0.193 0.193 0.333 -0.000 0.000 0.000 3/21504 930.0 0.191 0.191 0.331 -0.000 0.000 0.000 3/21504 940.0 0.189 0.189 0.330 -0.000 0.000 0.000 3/21504 950.0 0.188 0.188 0.328 -0.000 0.000 0.000 3/21504 960.0 0.186 0.186 0.327 -0.000 0.000 0.000 3/21504 970.0 0.184 0.184 0.325 -0.000 0.000 0.000 3/21504 980.0 0.183 0.183 0.324 -0.000 0.000 0.000 3/21504 990.0 0.181 0.181 0.322 -0.000 0.000 0.000 3/21504 1000.0 0.180 0.180 0.321 -0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m18112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:54:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|