----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:12:33]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.383082125000000 -3.496426030000000 0.000000000000000 b 3.383082125000000 3.496426030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.510212650000000 Atomic positions (fractional): *1 O 0.41377180641463 0.58622819358537 0.56888567645923 15.999 2 O 0.08622819358537 0.91377180641463 0.06888567645923 15.999 3 O 0.58622819358537 0.41377180641463 0.43111432354077 15.999 4 O 0.91377180641463 0.08622819358537 0.93111432354077 15.999 *5 K 0.58889424998629 0.91110575001371 0.25000000000000 39.098 6 K 0.91110575001371 0.58889424998629 0.75000000000000 39.098 7 K 0.41110575001371 0.08889424998629 0.75000000000000 39.098 8 K 0.08889424998629 0.41110575001371 0.25000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.766164250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.992852060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.510212650000000 Atomic positions (fractional): *1 O 0.50000000000000 0.08622819358537 0.56888567645923 15.999 > 1 2 O 0.50000000000000 0.41377180641463 0.06888567645923 15.999 > 2 3 O 0.50000000000000 0.91377180641463 0.43111432354077 15.999 > 3 4 O 0.50000000000000 0.58622819358537 0.93111432354077 15.999 > 4 5 O 0.00000000000000 0.58622819358537 0.56888567645923 15.999 > 1 6 O 0.00000000000000 0.91377180641463 0.06888567645923 15.999 > 2 7 O 0.00000000000000 0.41377180641463 0.43111432354077 15.999 > 3 8 O 0.00000000000000 0.08622819358537 0.93111432354077 15.999 > 4 *9 K 0.75000000000000 0.16110575001371 0.25000000000000 39.098 > 5 10 K 0.75000000000000 0.83889424998629 0.75000000000000 39.098 > 6 11 K 0.25000000000000 0.83889424998629 0.75000000000000 39.098 > 7 12 K 0.25000000000000 0.16110575001371 0.25000000000000 39.098 > 8 13 K 0.25000000000000 0.66110575001371 0.25000000000000 39.098 > 5 14 K 0.25000000000000 0.33889424998629 0.75000000000000 39.098 > 6 15 K 0.75000000000000 0.33889424998629 0.75000000000000 39.098 > 7 16 K 0.75000000000000 0.66110575001371 0.25000000000000 39.098 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.532328500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.985704119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.020425299999999 Atomic positions (fractional): *1 O 0.25000000000000 0.04311409679268 0.28444283822962 15.999 > 1 2 O 0.75000000000000 0.04311409679268 0.28444283822962 15.999 > 1 3 O 0.25000000000000 0.54311409679268 0.28444283822962 15.999 > 1 4 O 0.75000000000000 0.54311409679268 0.28444283822962 15.999 > 1 5 O 0.25000000000000 0.04311409679268 0.78444283822962 15.999 > 1 6 O 0.75000000000000 0.04311409679268 0.78444283822962 15.999 > 1 7 O 0.25000000000000 0.54311409679268 0.78444283822962 15.999 > 1 8 O 0.75000000000000 0.54311409679268 0.78444283822962 15.999 > 1 9 O 0.25000000000000 0.20688590320732 0.03444283822962 15.999 > 2 10 O 0.75000000000000 0.20688590320732 0.03444283822962 15.999 > 2 11 O 0.25000000000000 0.70688590320732 0.03444283822962 15.999 > 2 12 O 0.75000000000000 0.70688590320732 0.03444283822962 15.999 > 2 13 O 0.25000000000000 0.20688590320732 0.53444283822962 15.999 > 2 14 O 0.75000000000000 0.20688590320732 0.53444283822962 15.999 > 2 15 O 0.25000000000000 0.70688590320732 0.53444283822962 15.999 > 2 16 O 0.75000000000000 0.70688590320732 0.53444283822962 15.999 > 2 17 O 0.25000000000000 0.45688590320732 0.21555716177038 15.999 > 3 18 O 0.75000000000000 0.45688590320732 0.21555716177038 15.999 > 3 19 O 0.25000000000000 0.95688590320732 0.21555716177038 15.999 > 3 20 O 0.75000000000000 0.95688590320732 0.21555716177038 15.999 > 3 21 O 0.25000000000000 0.45688590320732 0.71555716177038 15.999 > 3 22 O 0.75000000000000 0.45688590320732 0.71555716177038 15.999 > 3 23 O 0.25000000000000 0.95688590320732 0.71555716177038 15.999 > 3 24 O 0.75000000000000 0.95688590320732 0.71555716177038 15.999 > 3 25 O 0.25000000000000 0.29311409679268 0.46555716177038 15.999 > 4 26 O 0.75000000000000 0.29311409679268 0.46555716177038 15.999 > 4 27 O 0.25000000000000 0.79311409679268 0.46555716177038 15.999 > 4 28 O 0.75000000000000 0.79311409679268 0.46555716177038 15.999 > 4 29 O 0.25000000000000 0.29311409679268 0.96555716177038 15.999 > 4 30 O 0.75000000000000 0.29311409679268 0.96555716177038 15.999 > 4 31 O 0.25000000000000 0.79311409679268 0.96555716177038 15.999 > 4 32 O 0.75000000000000 0.79311409679268 0.96555716177038 15.999 > 4 33 O 0.00000000000000 0.29311409679268 0.28444283822962 15.999 > 1 34 O 0.50000000000000 0.29311409679268 0.28444283822962 15.999 > 1 35 O 0.00000000000000 0.79311409679268 0.28444283822962 15.999 > 1 36 O 0.50000000000000 0.79311409679268 0.28444283822962 15.999 > 1 37 O 0.00000000000000 0.29311409679268 0.78444283822962 15.999 > 1 38 O 0.50000000000000 0.29311409679268 0.78444283822962 15.999 > 1 39 O 0.00000000000000 0.79311409679268 0.78444283822962 15.999 > 1 40 O 0.50000000000000 0.79311409679268 0.78444283822962 15.999 > 1 41 O 0.00000000000000 0.45688590320732 0.03444283822962 15.999 > 2 42 O 0.50000000000000 0.45688590320732 0.03444283822962 15.999 > 2 43 O 0.00000000000000 0.95688590320732 0.03444283822962 15.999 > 2 44 O 0.50000000000000 0.95688590320732 0.03444283822962 15.999 > 2 45 O 0.00000000000000 0.45688590320732 0.53444283822962 15.999 > 2 46 O 0.50000000000000 0.45688590320732 0.53444283822962 15.999 > 2 47 O 0.00000000000000 0.95688590320732 0.53444283822962 15.999 > 2 48 O 0.50000000000000 0.95688590320732 0.53444283822962 15.999 > 2 49 O 0.00000000000000 0.20688590320732 0.21555716177038 15.999 > 3 50 O 0.50000000000000 0.20688590320732 0.21555716177038 15.999 > 3 51 O 0.00000000000000 0.70688590320732 0.21555716177038 15.999 > 3 52 O 0.50000000000000 0.70688590320732 0.21555716177038 15.999 > 3 53 O 0.00000000000000 0.20688590320732 0.71555716177038 15.999 > 3 54 O 0.50000000000000 0.20688590320732 0.71555716177038 15.999 > 3 55 O 0.00000000000000 0.70688590320732 0.71555716177038 15.999 > 3 56 O 0.50000000000000 0.70688590320732 0.71555716177038 15.999 > 3 57 O 0.00000000000000 0.04311409679268 0.46555716177038 15.999 > 4 58 O 0.50000000000000 0.04311409679268 0.46555716177038 15.999 > 4 59 O 0.00000000000000 0.54311409679268 0.46555716177038 15.999 > 4 60 O 0.50000000000000 0.54311409679268 0.46555716177038 15.999 > 4 61 O 0.00000000000000 0.04311409679268 0.96555716177038 15.999 > 4 62 O 0.50000000000000 0.04311409679268 0.96555716177038 15.999 > 4 63 O 0.00000000000000 0.54311409679268 0.96555716177038 15.999 > 4 64 O 0.50000000000000 0.54311409679268 0.96555716177038 15.999 > 4 *65 K 0.37500000000000 0.08055287500685 0.12500000000000 39.098 > 5 66 K 0.87500000000000 0.08055287500685 0.12500000000000 39.098 > 5 67 K 0.37500000000000 0.58055287500685 0.12500000000000 39.098 > 5 68 K 0.87500000000000 0.58055287500685 0.12500000000000 39.098 > 5 69 K 0.37500000000000 0.08055287500685 0.62500000000000 39.098 > 5 70 K 0.87500000000000 0.08055287500685 0.62500000000000 39.098 > 5 71 K 0.37500000000000 0.58055287500685 0.62500000000000 39.098 > 5 72 K 0.87500000000000 0.58055287500685 0.62500000000000 39.098 > 5 73 K 0.37500000000000 0.41944712499315 0.37500000000000 39.098 > 6 74 K 0.87500000000000 0.41944712499315 0.37500000000000 39.098 > 6 75 K 0.37500000000000 0.91944712499315 0.37500000000000 39.098 > 6 76 K 0.87500000000000 0.91944712499315 0.37500000000000 39.098 > 6 77 K 0.37500000000000 0.41944712499315 0.87500000000000 39.098 > 6 78 K 0.87500000000000 0.41944712499315 0.87500000000000 39.098 > 6 79 K 0.37500000000000 0.91944712499315 0.87500000000000 39.098 > 6 80 K 0.87500000000000 0.91944712499315 0.87500000000000 39.098 > 6 81 K 0.12500000000000 0.41944712499315 0.37500000000000 39.098 > 7 82 K 0.62500000000000 0.41944712499315 0.37500000000000 39.098 > 7 83 K 0.12500000000000 0.91944712499315 0.37500000000000 39.098 > 7 84 K 0.62500000000000 0.91944712499315 0.37500000000000 39.098 > 7 85 K 0.12500000000000 0.41944712499315 0.87500000000000 39.098 > 7 86 K 0.62500000000000 0.41944712499315 0.87500000000000 39.098 > 7 87 K 0.12500000000000 0.91944712499315 0.87500000000000 39.098 > 7 88 K 0.62500000000000 0.91944712499315 0.87500000000000 39.098 > 7 89 K 0.12500000000000 0.08055287500685 0.12500000000000 39.098 > 8 90 K 0.62500000000000 0.08055287500685 0.12500000000000 39.098 > 8 91 K 0.12500000000000 0.58055287500685 0.12500000000000 39.098 > 8 92 K 0.62500000000000 0.58055287500685 0.12500000000000 39.098 > 8 93 K 0.12500000000000 0.08055287500685 0.62500000000000 39.098 > 8 94 K 0.62500000000000 0.08055287500685 0.62500000000000 39.098 > 8 95 K 0.12500000000000 0.58055287500685 0.62500000000000 39.098 > 8 96 K 0.62500000000000 0.58055287500685 0.62500000000000 39.098 > 8 97 K 0.12500000000000 0.33055287500685 0.12500000000000 39.098 > 5 98 K 0.62500000000000 0.33055287500685 0.12500000000000 39.098 > 5 99 K 0.12500000000000 0.83055287500685 0.12500000000000 39.098 > 5 100 K 0.62500000000000 0.83055287500685 0.12500000000000 39.098 > 5 101 K 0.12500000000000 0.33055287500685 0.62500000000000 39.098 > 5 102 K 0.62500000000000 0.33055287500685 0.62500000000000 39.098 > 5 103 K 0.12500000000000 0.83055287500685 0.62500000000000 39.098 > 5 104 K 0.62500000000000 0.83055287500685 0.62500000000000 39.098 > 5 105 K 0.12500000000000 0.16944712499315 0.37500000000000 39.098 > 6 106 K 0.62500000000000 0.16944712499315 0.37500000000000 39.098 > 6 107 K 0.12500000000000 0.66944712499315 0.37500000000000 39.098 > 6 108 K 0.62500000000000 0.66944712499315 0.37500000000000 39.098 > 6 109 K 0.12500000000000 0.16944712499315 0.87500000000000 39.098 > 6 110 K 0.62500000000000 0.16944712499315 0.87500000000000 39.098 > 6 111 K 0.12500000000000 0.66944712499315 0.87500000000000 39.098 > 6 112 K 0.62500000000000 0.66944712499315 0.87500000000000 39.098 > 6 113 K 0.37500000000000 0.16944712499315 0.37500000000000 39.098 > 7 114 K 0.87500000000000 0.16944712499315 0.37500000000000 39.098 > 7 115 K 0.37500000000000 0.66944712499315 0.37500000000000 39.098 > 7 116 K 0.87500000000000 0.66944712499315 0.37500000000000 39.098 > 7 117 K 0.37500000000000 0.16944712499315 0.87500000000000 39.098 > 7 118 K 0.87500000000000 0.16944712499315 0.87500000000000 39.098 > 7 119 K 0.37500000000000 0.66944712499315 0.87500000000000 39.098 > 7 120 K 0.87500000000000 0.66944712499315 0.87500000000000 39.098 > 7 121 K 0.37500000000000 0.33055287500685 0.12500000000000 39.098 > 8 122 K 0.87500000000000 0.33055287500685 0.12500000000000 39.098 > 8 123 K 0.37500000000000 0.83055287500685 0.12500000000000 39.098 > 8 124 K 0.87500000000000 0.83055287500685 0.12500000000000 39.098 > 8 125 K 0.37500000000000 0.33055287500685 0.62500000000000 39.098 > 8 126 K 0.87500000000000 0.33055287500685 0.62500000000000 39.098 > 8 127 K 0.37500000000000 0.83055287500685 0.62500000000000 39.098 > 8 128 K 0.87500000000000 0.83055287500685 0.62500000000000 39.098 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4786634 0.0000000 0.0000000 0.0000000 2.7503882 0.0000000 0.0000000 0.0000000 2.6121446 -------------------------- Born effective charges -------------------------- 1 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 0.0198167 0.0000000 0.0212852 -1.1230220 2 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 -0.0198167 0.0000000 -0.0212852 -1.1230220 3 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 0.0198167 0.0000000 0.0212852 -1.1230220 4 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 -0.0198167 0.0000000 -0.0212852 -1.1230220 5 K 1.1323313 0.0000000 -0.1963122 0.0000000 1.1544153 0.0000000 -0.0956659 0.0000000 1.1230220 6 K 1.1323313 0.0000000 0.1963122 0.0000000 1.1544153 0.0000000 0.0956659 0.0000000 1.1230220 7 K 1.1323313 0.0000000 -0.1963122 0.0000000 1.1544153 0.0000000 -0.0956659 0.0000000 1.1230220 8 K 1.1323313 0.0000000 0.1963122 0.0000000 1.1544153 0.0000000 0.0956659 0.0000000 1.1230220 ---------------------------------------------------------------------------- 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: 6000/6000 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 660 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (660, 650), data: False |-- (100, 98), data: True |-- (100, 98), data: True |-- (100, 98), data: True |-- (104, 104), data: True |-- (120, 118), data: True |-- (136, 134), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.768 Solver_block: 160 / 160 - Time: 0.549 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.407 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 6000/6000 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 660 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (660, 650), data: False |-- (100, 98), data: True |-- (100, 98), data: True |-- (100, 98), data: True |-- (104, 104), data: True |-- (120, 118), data: True |-- (136, 134), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yz) -0.00000000 (yz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:12:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:46]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.383082125000000 -3.496426030000000 0.000000000000000 b 3.383082125000000 3.496426030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.510212650000000 Atomic positions (fractional): 1 O 0.41377180641463 0.58622819358537 0.56888567645923 15.999 2 O 0.08622819358537 0.91377180641463 0.06888567645923 15.999 3 O 0.58622819358537 0.41377180641463 0.43111432354077 15.999 4 O 0.91377180641463 0.08622819358537 0.93111432354077 15.999 5 K 0.58889424998629 0.91110575001371 0.25000000000000 39.098 6 K 0.91110575001371 0.58889424998629 0.75000000000000 39.098 7 K 0.41110575001371 0.08889424998629 0.75000000000000 39.098 8 K 0.08889424998629 0.41110575001371 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.532328500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.985704119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.020425299999999 Atomic positions (fractional): 1 O 0.25000000000000 0.04311409679268 0.28444283822962 15.999 > 1 2 O 0.75000000000000 0.04311409679268 0.28444283822962 15.999 > 1 3 O 0.25000000000000 0.54311409679268 0.28444283822962 15.999 > 1 4 O 0.75000000000000 0.54311409679268 0.28444283822962 15.999 > 1 5 O 0.25000000000000 0.04311409679268 0.78444283822962 15.999 > 1 6 O 0.75000000000000 0.04311409679268 0.78444283822962 15.999 > 1 7 O 0.25000000000000 0.54311409679268 0.78444283822962 15.999 > 1 8 O 0.75000000000000 0.54311409679268 0.78444283822962 15.999 > 1 9 O 0.25000000000000 0.20688590320732 0.03444283822962 15.999 > 9 10 O 0.75000000000000 0.20688590320732 0.03444283822962 15.999 > 9 11 O 0.25000000000000 0.70688590320732 0.03444283822962 15.999 > 9 12 O 0.75000000000000 0.70688590320732 0.03444283822962 15.999 > 9 13 O 0.25000000000000 0.20688590320732 0.53444283822962 15.999 > 9 14 O 0.75000000000000 0.20688590320732 0.53444283822962 15.999 > 9 15 O 0.25000000000000 0.70688590320732 0.53444283822962 15.999 > 9 16 O 0.75000000000000 0.70688590320732 0.53444283822962 15.999 > 9 17 O 0.25000000000000 0.45688590320732 0.21555716177038 15.999 > 17 18 O 0.75000000000000 0.45688590320732 0.21555716177038 15.999 > 17 19 O 0.25000000000000 0.95688590320732 0.21555716177038 15.999 > 17 20 O 0.75000000000000 0.95688590320732 0.21555716177038 15.999 > 17 21 O 0.25000000000000 0.45688590320732 0.71555716177038 15.999 > 17 22 O 0.75000000000000 0.45688590320732 0.71555716177038 15.999 > 17 23 O 0.25000000000000 0.95688590320732 0.71555716177038 15.999 > 17 24 O 0.75000000000000 0.95688590320732 0.71555716177038 15.999 > 17 25 O 0.25000000000000 0.29311409679268 0.46555716177038 15.999 > 25 26 O 0.75000000000000 0.29311409679268 0.46555716177038 15.999 > 25 27 O 0.25000000000000 0.79311409679268 0.46555716177038 15.999 > 25 28 O 0.75000000000000 0.79311409679268 0.46555716177038 15.999 > 25 29 O 0.25000000000000 0.29311409679268 0.96555716177038 15.999 > 25 30 O 0.75000000000000 0.29311409679268 0.96555716177038 15.999 > 25 31 O 0.25000000000000 0.79311409679268 0.96555716177038 15.999 > 25 32 O 0.75000000000000 0.79311409679268 0.96555716177038 15.999 > 25 33 O 0.00000000000000 0.29311409679268 0.28444283822962 15.999 > 1 34 O 0.50000000000000 0.29311409679268 0.28444283822962 15.999 > 1 35 O 0.00000000000000 0.79311409679268 0.28444283822962 15.999 > 1 36 O 0.50000000000000 0.79311409679268 0.28444283822962 15.999 > 1 37 O 0.00000000000000 0.29311409679268 0.78444283822962 15.999 > 1 38 O 0.50000000000000 0.29311409679268 0.78444283822962 15.999 > 1 39 O 0.00000000000000 0.79311409679268 0.78444283822962 15.999 > 1 40 O 0.50000000000000 0.79311409679268 0.78444283822962 15.999 > 1 41 O 0.00000000000000 0.45688590320732 0.03444283822962 15.999 > 9 42 O 0.50000000000000 0.45688590320732 0.03444283822962 15.999 > 9 43 O 0.00000000000000 0.95688590320732 0.03444283822962 15.999 > 9 44 O 0.50000000000000 0.95688590320732 0.03444283822962 15.999 > 9 45 O 0.00000000000000 0.45688590320732 0.53444283822962 15.999 > 9 46 O 0.50000000000000 0.45688590320732 0.53444283822962 15.999 > 9 47 O 0.00000000000000 0.95688590320732 0.53444283822962 15.999 > 9 48 O 0.50000000000000 0.95688590320732 0.53444283822962 15.999 > 9 49 O 0.00000000000000 0.20688590320732 0.21555716177038 15.999 > 17 50 O 0.50000000000000 0.20688590320732 0.21555716177038 15.999 > 17 51 O 0.00000000000000 0.70688590320732 0.21555716177038 15.999 > 17 52 O 0.50000000000000 0.70688590320732 0.21555716177038 15.999 > 17 53 O 0.00000000000000 0.20688590320732 0.71555716177038 15.999 > 17 54 O 0.50000000000000 0.20688590320732 0.71555716177038 15.999 > 17 55 O 0.00000000000000 0.70688590320732 0.71555716177038 15.999 > 17 56 O 0.50000000000000 0.70688590320732 0.71555716177038 15.999 > 17 57 O 0.00000000000000 0.04311409679268 0.46555716177038 15.999 > 25 58 O 0.50000000000000 0.04311409679268 0.46555716177038 15.999 > 25 59 O 0.00000000000000 0.54311409679268 0.46555716177038 15.999 > 25 60 O 0.50000000000000 0.54311409679268 0.46555716177038 15.999 > 25 61 O 0.00000000000000 0.04311409679268 0.96555716177038 15.999 > 25 62 O 0.50000000000000 0.04311409679268 0.96555716177038 15.999 > 25 63 O 0.00000000000000 0.54311409679268 0.96555716177038 15.999 > 25 64 O 0.50000000000000 0.54311409679268 0.96555716177038 15.999 > 25 65 K 0.37500000000000 0.08055287500685 0.12500000000000 39.098 > 65 66 K 0.87500000000000 0.08055287500685 0.12500000000000 39.098 > 65 67 K 0.37500000000000 0.58055287500685 0.12500000000000 39.098 > 65 68 K 0.87500000000000 0.58055287500685 0.12500000000000 39.098 > 65 69 K 0.37500000000000 0.08055287500685 0.62500000000000 39.098 > 65 70 K 0.87500000000000 0.08055287500685 0.62500000000000 39.098 > 65 71 K 0.37500000000000 0.58055287500685 0.62500000000000 39.098 > 65 72 K 0.87500000000000 0.58055287500685 0.62500000000000 39.098 > 65 73 K 0.37500000000000 0.41944712499315 0.37500000000000 39.098 > 73 74 K 0.87500000000000 0.41944712499315 0.37500000000000 39.098 > 73 75 K 0.37500000000000 0.91944712499315 0.37500000000000 39.098 > 73 76 K 0.87500000000000 0.91944712499315 0.37500000000000 39.098 > 73 77 K 0.37500000000000 0.41944712499315 0.87500000000000 39.098 > 73 78 K 0.87500000000000 0.41944712499315 0.87500000000000 39.098 > 73 79 K 0.37500000000000 0.91944712499315 0.87500000000000 39.098 > 73 80 K 0.87500000000000 0.91944712499315 0.87500000000000 39.098 > 73 81 K 0.12500000000000 0.41944712499315 0.37500000000000 39.098 > 81 82 K 0.62500000000000 0.41944712499315 0.37500000000000 39.098 > 81 83 K 0.12500000000000 0.91944712499315 0.37500000000000 39.098 > 81 84 K 0.62500000000000 0.91944712499315 0.37500000000000 39.098 > 81 85 K 0.12500000000000 0.41944712499315 0.87500000000000 39.098 > 81 86 K 0.62500000000000 0.41944712499315 0.87500000000000 39.098 > 81 87 K 0.12500000000000 0.91944712499315 0.87500000000000 39.098 > 81 88 K 0.62500000000000 0.91944712499315 0.87500000000000 39.098 > 81 89 K 0.12500000000000 0.08055287500685 0.12500000000000 39.098 > 89 90 K 0.62500000000000 0.08055287500685 0.12500000000000 39.098 > 89 91 K 0.12500000000000 0.58055287500685 0.12500000000000 39.098 > 89 92 K 0.62500000000000 0.58055287500685 0.12500000000000 39.098 > 89 93 K 0.12500000000000 0.08055287500685 0.62500000000000 39.098 > 89 94 K 0.62500000000000 0.08055287500685 0.62500000000000 39.098 > 89 95 K 0.12500000000000 0.58055287500685 0.62500000000000 39.098 > 89 96 K 0.62500000000000 0.58055287500685 0.62500000000000 39.098 > 89 97 K 0.12500000000000 0.33055287500685 0.12500000000000 39.098 > 65 98 K 0.62500000000000 0.33055287500685 0.12500000000000 39.098 > 65 99 K 0.12500000000000 0.83055287500685 0.12500000000000 39.098 > 65 100 K 0.62500000000000 0.83055287500685 0.12500000000000 39.098 > 65 101 K 0.12500000000000 0.33055287500685 0.62500000000000 39.098 > 65 102 K 0.62500000000000 0.33055287500685 0.62500000000000 39.098 > 65 103 K 0.12500000000000 0.83055287500685 0.62500000000000 39.098 > 65 104 K 0.62500000000000 0.83055287500685 0.62500000000000 39.098 > 65 105 K 0.12500000000000 0.16944712499315 0.37500000000000 39.098 > 73 106 K 0.62500000000000 0.16944712499315 0.37500000000000 39.098 > 73 107 K 0.12500000000000 0.66944712499315 0.37500000000000 39.098 > 73 108 K 0.62500000000000 0.66944712499315 0.37500000000000 39.098 > 73 109 K 0.12500000000000 0.16944712499315 0.87500000000000 39.098 > 73 110 K 0.62500000000000 0.16944712499315 0.87500000000000 39.098 > 73 111 K 0.12500000000000 0.66944712499315 0.87500000000000 39.098 > 73 112 K 0.62500000000000 0.66944712499315 0.87500000000000 39.098 > 73 113 K 0.37500000000000 0.16944712499315 0.37500000000000 39.098 > 81 114 K 0.87500000000000 0.16944712499315 0.37500000000000 39.098 > 81 115 K 0.37500000000000 0.66944712499315 0.37500000000000 39.098 > 81 116 K 0.87500000000000 0.66944712499315 0.37500000000000 39.098 > 81 117 K 0.37500000000000 0.16944712499315 0.87500000000000 39.098 > 81 118 K 0.87500000000000 0.16944712499315 0.87500000000000 39.098 > 81 119 K 0.37500000000000 0.66944712499315 0.87500000000000 39.098 > 81 120 K 0.87500000000000 0.66944712499315 0.87500000000000 39.098 > 81 121 K 0.37500000000000 0.33055287500685 0.12500000000000 39.098 > 89 122 K 0.87500000000000 0.33055287500685 0.12500000000000 39.098 > 89 123 K 0.37500000000000 0.83055287500685 0.12500000000000 39.098 > 89 124 K 0.87500000000000 0.83055287500685 0.12500000000000 39.098 > 89 125 K 0.37500000000000 0.33055287500685 0.62500000000000 39.098 > 89 126 K 0.87500000000000 0.33055287500685 0.62500000000000 39.098 > 89 127 K 0.37500000000000 0.83055287500685 0.62500000000000 39.098 > 89 128 K 0.87500000000000 0.83055287500685 0.62500000000000 39.098 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4786634 0.0000000 0.0000000 0.0000000 2.7503882 0.0000000 0.0000000 0.0000000 2.6121446 -------------------------- Born effective charges -------------------------- 1 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 0.0198167 0.0000000 0.0212852 -1.1230220 2 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 -0.0198167 0.0000000 -0.0212852 -1.1230220 3 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 0.0198167 0.0000000 0.0212852 -1.1230220 4 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 -0.0198167 0.0000000 -0.0212852 -1.1230220 5 K 1.1323313 0.0000000 -0.1963122 0.0000000 1.1544153 0.0000000 -0.0956659 0.0000000 1.1230220 6 K 1.1323313 0.0000000 0.1963122 0.0000000 1.1544153 0.0000000 0.0956659 0.0000000 1.1230220 7 K 1.1323313 0.0000000 -0.1963122 0.0000000 1.1544153 0.0000000 -0.0956659 0.0000000 1.1230220 8 K 1.1323313 0.0000000 0.1963122 0.0000000 1.1544153 0.0000000 0.0956659 0.0000000 1.1230220 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:12:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:56]------------------------- 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. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.383082125000000 -3.496426030000000 0.000000000000000 b 3.383082125000000 3.496426030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.510212650000000 Atomic positions (fractional): 1 O 0.41377180641463 0.58622819358537 0.56888567645923 15.999 2 O 0.08622819358537 0.91377180641463 0.06888567645923 15.999 3 O 0.58622819358537 0.41377180641463 0.43111432354077 15.999 4 O 0.91377180641463 0.08622819358537 0.93111432354077 15.999 5 K 0.58889424998629 0.91110575001371 0.25000000000000 39.098 6 K 0.91110575001371 0.58889424998629 0.75000000000000 39.098 7 K 0.41110575001371 0.08889424998629 0.75000000000000 39.098 8 K 0.08889424998629 0.41110575001371 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.532328500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.985704119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.020425299999999 Atomic positions (fractional): 1 O 0.25000000000000 0.04311409679268 0.28444283822962 15.999 > 1 2 O 0.75000000000000 0.04311409679268 0.28444283822962 15.999 > 1 3 O 0.25000000000000 0.54311409679268 0.28444283822962 15.999 > 1 4 O 0.75000000000000 0.54311409679268 0.28444283822962 15.999 > 1 5 O 0.25000000000000 0.04311409679268 0.78444283822962 15.999 > 1 6 O 0.75000000000000 0.04311409679268 0.78444283822962 15.999 > 1 7 O 0.25000000000000 0.54311409679268 0.78444283822962 15.999 > 1 8 O 0.75000000000000 0.54311409679268 0.78444283822962 15.999 > 1 9 O 0.25000000000000 0.20688590320732 0.03444283822962 15.999 > 9 10 O 0.75000000000000 0.20688590320732 0.03444283822962 15.999 > 9 11 O 0.25000000000000 0.70688590320732 0.03444283822962 15.999 > 9 12 O 0.75000000000000 0.70688590320732 0.03444283822962 15.999 > 9 13 O 0.25000000000000 0.20688590320732 0.53444283822962 15.999 > 9 14 O 0.75000000000000 0.20688590320732 0.53444283822962 15.999 > 9 15 O 0.25000000000000 0.70688590320732 0.53444283822962 15.999 > 9 16 O 0.75000000000000 0.70688590320732 0.53444283822962 15.999 > 9 17 O 0.25000000000000 0.45688590320732 0.21555716177038 15.999 > 17 18 O 0.75000000000000 0.45688590320732 0.21555716177038 15.999 > 17 19 O 0.25000000000000 0.95688590320732 0.21555716177038 15.999 > 17 20 O 0.75000000000000 0.95688590320732 0.21555716177038 15.999 > 17 21 O 0.25000000000000 0.45688590320732 0.71555716177038 15.999 > 17 22 O 0.75000000000000 0.45688590320732 0.71555716177038 15.999 > 17 23 O 0.25000000000000 0.95688590320732 0.71555716177038 15.999 > 17 24 O 0.75000000000000 0.95688590320732 0.71555716177038 15.999 > 17 25 O 0.25000000000000 0.29311409679268 0.46555716177038 15.999 > 25 26 O 0.75000000000000 0.29311409679268 0.46555716177038 15.999 > 25 27 O 0.25000000000000 0.79311409679268 0.46555716177038 15.999 > 25 28 O 0.75000000000000 0.79311409679268 0.46555716177038 15.999 > 25 29 O 0.25000000000000 0.29311409679268 0.96555716177038 15.999 > 25 30 O 0.75000000000000 0.29311409679268 0.96555716177038 15.999 > 25 31 O 0.25000000000000 0.79311409679268 0.96555716177038 15.999 > 25 32 O 0.75000000000000 0.79311409679268 0.96555716177038 15.999 > 25 33 O 0.00000000000000 0.29311409679268 0.28444283822962 15.999 > 1 34 O 0.50000000000000 0.29311409679268 0.28444283822962 15.999 > 1 35 O 0.00000000000000 0.79311409679268 0.28444283822962 15.999 > 1 36 O 0.50000000000000 0.79311409679268 0.28444283822962 15.999 > 1 37 O 0.00000000000000 0.29311409679268 0.78444283822962 15.999 > 1 38 O 0.50000000000000 0.29311409679268 0.78444283822962 15.999 > 1 39 O 0.00000000000000 0.79311409679268 0.78444283822962 15.999 > 1 40 O 0.50000000000000 0.79311409679268 0.78444283822962 15.999 > 1 41 O 0.00000000000000 0.45688590320732 0.03444283822962 15.999 > 9 42 O 0.50000000000000 0.45688590320732 0.03444283822962 15.999 > 9 43 O 0.00000000000000 0.95688590320732 0.03444283822962 15.999 > 9 44 O 0.50000000000000 0.95688590320732 0.03444283822962 15.999 > 9 45 O 0.00000000000000 0.45688590320732 0.53444283822962 15.999 > 9 46 O 0.50000000000000 0.45688590320732 0.53444283822962 15.999 > 9 47 O 0.00000000000000 0.95688590320732 0.53444283822962 15.999 > 9 48 O 0.50000000000000 0.95688590320732 0.53444283822962 15.999 > 9 49 O 0.00000000000000 0.20688590320732 0.21555716177038 15.999 > 17 50 O 0.50000000000000 0.20688590320732 0.21555716177038 15.999 > 17 51 O 0.00000000000000 0.70688590320732 0.21555716177038 15.999 > 17 52 O 0.50000000000000 0.70688590320732 0.21555716177038 15.999 > 17 53 O 0.00000000000000 0.20688590320732 0.71555716177038 15.999 > 17 54 O 0.50000000000000 0.20688590320732 0.71555716177038 15.999 > 17 55 O 0.00000000000000 0.70688590320732 0.71555716177038 15.999 > 17 56 O 0.50000000000000 0.70688590320732 0.71555716177038 15.999 > 17 57 O 0.00000000000000 0.04311409679268 0.46555716177038 15.999 > 25 58 O 0.50000000000000 0.04311409679268 0.46555716177038 15.999 > 25 59 O 0.00000000000000 0.54311409679268 0.46555716177038 15.999 > 25 60 O 0.50000000000000 0.54311409679268 0.46555716177038 15.999 > 25 61 O 0.00000000000000 0.04311409679268 0.96555716177038 15.999 > 25 62 O 0.50000000000000 0.04311409679268 0.96555716177038 15.999 > 25 63 O 0.00000000000000 0.54311409679268 0.96555716177038 15.999 > 25 64 O 0.50000000000000 0.54311409679268 0.96555716177038 15.999 > 25 65 K 0.37500000000000 0.08055287500685 0.12500000000000 39.098 > 65 66 K 0.87500000000000 0.08055287500685 0.12500000000000 39.098 > 65 67 K 0.37500000000000 0.58055287500685 0.12500000000000 39.098 > 65 68 K 0.87500000000000 0.58055287500685 0.12500000000000 39.098 > 65 69 K 0.37500000000000 0.08055287500685 0.62500000000000 39.098 > 65 70 K 0.87500000000000 0.08055287500685 0.62500000000000 39.098 > 65 71 K 0.37500000000000 0.58055287500685 0.62500000000000 39.098 > 65 72 K 0.87500000000000 0.58055287500685 0.62500000000000 39.098 > 65 73 K 0.37500000000000 0.41944712499315 0.37500000000000 39.098 > 73 74 K 0.87500000000000 0.41944712499315 0.37500000000000 39.098 > 73 75 K 0.37500000000000 0.91944712499315 0.37500000000000 39.098 > 73 76 K 0.87500000000000 0.91944712499315 0.37500000000000 39.098 > 73 77 K 0.37500000000000 0.41944712499315 0.87500000000000 39.098 > 73 78 K 0.87500000000000 0.41944712499315 0.87500000000000 39.098 > 73 79 K 0.37500000000000 0.91944712499315 0.87500000000000 39.098 > 73 80 K 0.87500000000000 0.91944712499315 0.87500000000000 39.098 > 73 81 K 0.12500000000000 0.41944712499315 0.37500000000000 39.098 > 81 82 K 0.62500000000000 0.41944712499315 0.37500000000000 39.098 > 81 83 K 0.12500000000000 0.91944712499315 0.37500000000000 39.098 > 81 84 K 0.62500000000000 0.91944712499315 0.37500000000000 39.098 > 81 85 K 0.12500000000000 0.41944712499315 0.87500000000000 39.098 > 81 86 K 0.62500000000000 0.41944712499315 0.87500000000000 39.098 > 81 87 K 0.12500000000000 0.91944712499315 0.87500000000000 39.098 > 81 88 K 0.62500000000000 0.91944712499315 0.87500000000000 39.098 > 81 89 K 0.12500000000000 0.08055287500685 0.12500000000000 39.098 > 89 90 K 0.62500000000000 0.08055287500685 0.12500000000000 39.098 > 89 91 K 0.12500000000000 0.58055287500685 0.12500000000000 39.098 > 89 92 K 0.62500000000000 0.58055287500685 0.12500000000000 39.098 > 89 93 K 0.12500000000000 0.08055287500685 0.62500000000000 39.098 > 89 94 K 0.62500000000000 0.08055287500685 0.62500000000000 39.098 > 89 95 K 0.12500000000000 0.58055287500685 0.62500000000000 39.098 > 89 96 K 0.62500000000000 0.58055287500685 0.62500000000000 39.098 > 89 97 K 0.12500000000000 0.33055287500685 0.12500000000000 39.098 > 65 98 K 0.62500000000000 0.33055287500685 0.12500000000000 39.098 > 65 99 K 0.12500000000000 0.83055287500685 0.12500000000000 39.098 > 65 100 K 0.62500000000000 0.83055287500685 0.12500000000000 39.098 > 65 101 K 0.12500000000000 0.33055287500685 0.62500000000000 39.098 > 65 102 K 0.62500000000000 0.33055287500685 0.62500000000000 39.098 > 65 103 K 0.12500000000000 0.83055287500685 0.62500000000000 39.098 > 65 104 K 0.62500000000000 0.83055287500685 0.62500000000000 39.098 > 65 105 K 0.12500000000000 0.16944712499315 0.37500000000000 39.098 > 73 106 K 0.62500000000000 0.16944712499315 0.37500000000000 39.098 > 73 107 K 0.12500000000000 0.66944712499315 0.37500000000000 39.098 > 73 108 K 0.62500000000000 0.66944712499315 0.37500000000000 39.098 > 73 109 K 0.12500000000000 0.16944712499315 0.87500000000000 39.098 > 73 110 K 0.62500000000000 0.16944712499315 0.87500000000000 39.098 > 73 111 K 0.12500000000000 0.66944712499315 0.87500000000000 39.098 > 73 112 K 0.62500000000000 0.66944712499315 0.87500000000000 39.098 > 73 113 K 0.37500000000000 0.16944712499315 0.37500000000000 39.098 > 81 114 K 0.87500000000000 0.16944712499315 0.37500000000000 39.098 > 81 115 K 0.37500000000000 0.66944712499315 0.37500000000000 39.098 > 81 116 K 0.87500000000000 0.66944712499315 0.37500000000000 39.098 > 81 117 K 0.37500000000000 0.16944712499315 0.87500000000000 39.098 > 81 118 K 0.87500000000000 0.16944712499315 0.87500000000000 39.098 > 81 119 K 0.37500000000000 0.66944712499315 0.87500000000000 39.098 > 81 120 K 0.87500000000000 0.66944712499315 0.87500000000000 39.098 > 81 121 K 0.37500000000000 0.33055287500685 0.12500000000000 39.098 > 89 122 K 0.87500000000000 0.33055287500685 0.12500000000000 39.098 > 89 123 K 0.37500000000000 0.83055287500685 0.12500000000000 39.098 > 89 124 K 0.87500000000000 0.83055287500685 0.12500000000000 39.098 > 89 125 K 0.37500000000000 0.33055287500685 0.62500000000000 39.098 > 89 126 K 0.87500000000000 0.33055287500685 0.62500000000000 39.098 > 89 127 K 0.37500000000000 0.83055287500685 0.62500000000000 39.098 > 89 128 K 0.87500000000000 0.83055287500685 0.62500000000000 39.098 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4786634 0.0000000 0.0000000 0.0000000 2.7503882 0.0000000 0.0000000 0.0000000 2.6121446 -------------------------- Born effective charges -------------------------- 1 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 0.0198167 0.0000000 0.0212852 -1.1230220 2 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 -0.0198167 0.0000000 -0.0212852 -1.1230220 3 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 0.0198167 0.0000000 0.0212852 -1.1230220 4 O -1.1323313 0.0000000 0.0000000 0.0000000 -1.1544153 -0.0198167 0.0000000 -0.0212852 -1.1230220 5 K 1.1323313 0.0000000 -0.1963122 0.0000000 1.1544153 0.0000000 -0.0956659 0.0000000 1.1230220 6 K 1.1323313 0.0000000 0.1963122 0.0000000 1.1544153 0.0000000 0.0956659 0.0000000 1.1230220 7 K 1.1323313 0.0000000 -0.1963122 0.0000000 1.1544153 0.0000000 -0.0956659 0.0000000 1.1230220 8 K 1.1323313 0.0000000 0.1963122 0.0000000 1.1544153 0.0000000 0.0956659 0.0000000 1.1230220 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) --------------------------- 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 ... [ 10 10 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 311, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/155) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 8.074 ( 0.000 0.000 0.000) 0.000 25.500 ( 0.000 0.000 0.000) 0.000 25.524 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/155) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 20.345 -19.466 0.000) 28.157 0.605 ( 19.307 -21.946 0.000) 29.230 0.997 ( 39.837 -27.375 0.000) 48.336 2.755 ( 8.318 1.045 0.000) 8.384 3.116 ( 4.350 1.680 0.000) 4.663 3.490 ( 0.608 -8.231 0.000) 8.253 3.813 ( -3.295 -1.820 0.000) 3.764 4.239 ( 2.258 -2.573 0.000) 3.423 4.557 ( 4.932 3.361 0.000) 5.969 4.667 ( -1.204 -0.984 0.000) 1.555 4.697 ( 1.636 -0.874 0.000) 1.855 6.020 ( -7.023 1.958 0.000) 7.290 6.092 ( 0.150 1.221 0.000) 1.230 6.137 ( -1.739 0.885 0.000) 1.952 6.438 ( -0.120 4.252 0.000) 4.254 6.561 ( -7.986 -7.434 0.000) 10.910 6.622 ( 2.279 -5.729 0.000) 6.166 7.080 ( -1.135 -0.005 0.000) 1.135 7.561 ( 0.818 10.060 0.000) 10.093 7.665 ( 1.167 -0.762 0.000) 1.394 8.067 ( -0.690 0.319 0.000) 0.760 9.667 ( 2.334 11.790 0.000) 12.018 25.499 ( -0.019 0.128 0.000) 0.129 25.522 ( -0.268 0.092 0.000) 0.283 ======================= Grid point 2 (3/155) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 20.458 -20.277 0.000) 28.804 1.194 ( 18.975 -20.722 0.000) 28.097 1.938 ( 35.998 -24.677 0.000) 43.644 2.906 ( 14.238 1.326 0.000) 14.300 3.182 ( 4.443 -1.937 0.000) 4.847 3.662 ( 0.710 -13.772 0.000) 13.790 3.723 ( -8.518 2.209 0.000) 8.800 4.307 ( 1.500 -1.109 0.000) 1.865 4.481 ( -4.192 6.096 0.000) 7.398 4.746 ( 2.571 -1.497 0.000) 2.976 4.780 ( 9.291 -3.432 0.000) 9.905 5.833 ( -11.843 4.424 0.000) 12.642 6.072 ( 0.742 2.279 0.000) 2.397 6.100 ( -1.281 0.429 0.000) 1.351 6.370 ( -1.459 3.899 0.000) 4.163 6.534 ( -6.529 -3.448 0.000) 7.384 6.766 ( 3.057 -8.940 0.000) 9.448 7.067 ( -0.149 -0.572 0.000) 0.591 7.385 ( -2.832 11.550 0.000) 11.892 7.705 ( 2.112 -1.369 0.000) 2.517 8.044 ( -1.424 0.682 0.000) 1.579 9.465 ( -5.475 13.122 0.000) 14.218 25.496 ( 0.004 0.202 0.000) 0.202 25.515 ( -0.439 0.126 0.000) 0.456 ======================= Grid point 3 (4/155) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 19.234 -20.273 0.000) 27.946 1.755 ( 18.773 -18.726 0.000) 26.516 2.671 ( 20.884 -11.995 0.000) 24.084 3.184 ( 23.089 -6.237 0.000) 23.917 3.312 ( 7.364 -4.890 0.000) 8.839 3.507 ( -12.012 6.518 0.000) 13.667 3.886 ( 0.602 -15.588 0.000) 15.599 4.252 ( -10.404 2.311 0.000) 10.658 4.346 ( 3.221 8.389 0.000) 8.987 4.809 ( 2.484 -1.863 0.000) 3.105 4.930 ( 5.041 -0.374 0.000) 5.055 5.545 ( -15.724 7.344 0.000) 17.354 6.054 ( 2.088 2.891 0.000) 3.566 6.100 ( 0.899 -0.774 0.000) 1.186 6.283 ( -3.084 3.391 0.000) 4.583 6.457 ( -7.924 -0.667 0.000) 7.952 6.905 ( -2.639 -6.646 0.000) 7.151 7.180 ( -2.182 10.884 0.000) 11.100 7.188 ( 10.307 -10.019 0.000) 14.374 7.764 ( 2.685 -1.718 0.000) 3.187 8.006 ( -2.058 1.026 0.000) 2.299 9.132 ( -10.795 16.481 0.000) 19.701 25.494 ( 0.077 0.209 0.000) 0.223 25.506 ( -0.474 0.085 0.000) 0.482 ======================= Grid point 4 (5/155) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 18.771 -15.505 0.000) 24.347 2.283 ( 14.863 -18.168 0.000) 23.473 2.860 ( 1.791 3.187 0.000) 3.655 3.187 ( -14.250 10.828 0.000) 17.897 3.506 ( 12.812 -3.231 0.000) 13.214 3.767 ( 21.202 -17.633 0.000) 27.577 4.017 ( -13.107 4.443 0.000) 13.840 4.133 ( 5.617 -14.792 0.000) 15.823 4.269 ( 3.049 10.130 0.000) 10.579 4.873 ( 2.127 -2.534 0.000) 3.309 4.916 ( -4.038 4.909 0.000) 6.356 5.174 ( -16.173 9.135 0.000) 18.574 6.058 ( 4.037 2.765 0.000) 4.893 6.132 ( -0.761 -2.337 0.000) 2.458 6.195 ( -0.919 3.300 0.000) 3.425 6.332 ( -7.979 0.830 0.000) 8.022 6.922 ( -3.329 -4.028 0.000) 5.225 7.028 ( -0.066 7.875 0.000) 7.876 7.613 ( 16.128 -18.990 0.000) 24.915 7.831 ( 2.911 -1.837 0.000) 3.442 7.955 ( -2.490 1.321 0.000) 2.819 8.683 ( -14.739 19.514 0.000) 24.454 25.493 ( 0.181 0.167 0.000) 0.246 25.499 ( -0.407 -0.003 0.000) 0.407 ======================= Grid point 5 (6/155) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( -2.348 -10.260 0.000) 10.525 2.645 ( 2.348 10.260 0.000) 10.525 2.809 ( 6.550 -12.025 0.000) 13.693 2.809 ( -6.550 12.025 0.000) 13.693 3.756 ( -13.609 4.119 0.000) 14.219 3.756 ( 13.609 -4.119 0.000) 14.219 4.131 ( 0.492 -13.152 0.000) 13.162 4.131 ( -0.492 13.152 0.000) 13.162 4.564 ( 20.632 -14.003 0.000) 24.935 4.564 ( -20.632 14.003 0.000) 24.935 4.954 ( 3.305 -3.960 0.000) 5.158 4.954 ( -3.305 3.960 0.000) 5.158 6.097 ( -5.770 -2.107 0.000) 6.143 6.097 ( 5.770 2.107 0.000) 6.143 6.222 ( -6.090 -0.445 0.000) 6.106 6.222 ( 6.090 0.445 0.000) 6.106 6.948 ( -1.718 -5.226 0.000) 5.502 6.948 ( 1.718 5.226 0.000) 5.502 7.895 ( 2.800 -1.636 0.000) 3.243 7.895 ( -2.800 1.636 0.000) 3.243 8.155 ( 16.837 -20.925 0.000) 26.858 8.155 ( -16.837 20.925 0.000) 26.858 25.494 ( -0.297 -0.095 0.000) 0.312 25.494 ( 0.297 0.095 0.000) 0.312 ======================= Grid point 12 (7/155) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 24.840 -0.000 0.000) 24.840 0.815 ( 26.926 -0.000 0.000) 26.926 1.587 ( 52.330 -0.000 0.000) 52.330 2.935 ( 14.451 -0.000 0.000) 14.451 3.172 ( 1.627 -0.000 0.000) 1.627 3.450 ( 1.995 -0.000 0.000) 1.995 3.786 ( -0.758 0.000 0.000) 0.758 4.241 ( 0.864 -0.000 0.000) 0.864 4.582 ( -5.941 0.000 0.000) 5.941 4.693 ( 0.422 -0.000 0.000) 0.422 4.709 ( 9.497 -0.000 0.000) 9.497 5.907 ( -9.966 0.000 0.000) 9.966 6.085 ( -0.635 0.000 0.000) 0.635 6.099 ( -3.795 0.000 0.000) 3.795 6.429 ( -2.944 0.000 0.000) 2.944 6.461 ( -1.796 0.000 0.000) 1.796 6.617 ( 3.133 -0.000 0.000) 3.133 7.062 ( -1.016 0.000 0.000) 1.016 7.570 ( -7.295 0.000 0.000) 7.295 7.685 ( 2.226 -0.000 0.000) 2.226 8.052 ( -1.424 0.000 0.000) 1.424 9.748 ( -5.955 0.000 0.000) 5.955 25.499 ( -0.054 0.000 0.000) 0.054 25.517 ( -0.448 0.000 0.000) 0.448 ======================= Grid point 13 (8/155) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 22.315 -14.622 0.000) 26.679 1.279 ( 24.532 -10.145 0.000) 26.547 2.376 ( 45.825 -5.586 0.000) 46.164 3.155 ( 14.655 1.647 0.000) 14.747 3.221 ( 5.875 -2.223 0.000) 6.281 3.546 ( 4.246 -6.730 0.000) 7.957 3.721 ( -2.266 6.952 0.000) 7.312 4.235 ( -7.075 -2.660 0.000) 7.558 4.496 ( -1.798 2.015 0.000) 2.701 4.717 ( -1.028 -3.471 0.000) 3.620 4.859 ( 7.234 -2.489 0.000) 7.650 5.723 ( -11.149 4.102 0.000) 11.879 6.047 ( -4.258 -1.876 0.000) 4.653 6.086 ( 0.120 -0.565 0.000) 0.577 6.391 ( -5.803 -2.373 0.000) 6.269 6.399 ( -2.329 3.544 0.000) 4.241 6.697 ( 1.608 -5.224 0.000) 5.466 7.070 ( 2.419 -1.038 0.000) 2.632 7.415 ( -8.009 4.582 0.000) 9.227 7.729 ( 2.953 -0.647 0.000) 3.023 8.025 ( -1.977 0.312 0.000) 2.001 9.556 ( -8.225 10.627 0.000) 13.439 25.498 ( -0.059 0.067 0.000) 0.089 25.509 ( -0.577 0.094 0.000) 0.584 ======================= Grid point 14 (9/155) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 20.573 -17.887 0.000) 27.262 1.797 ( 20.779 -14.288 0.000) 25.217 2.948 ( 21.203 2.147 0.000) 21.311 3.328 ( 8.628 -7.187 0.000) 11.229 3.480 ( 21.589 -3.550 0.000) 21.879 3.523 ( -5.349 12.428 0.000) 13.530 3.770 ( 11.882 -9.274 0.000) 15.073 4.081 ( -14.681 0.133 0.000) 14.682 4.469 ( 1.339 3.097 0.000) 3.374 4.752 ( -2.927 -5.428 0.000) 6.167 4.953 ( 0.666 -1.377 0.000) 1.530 5.454 ( -12.337 9.334 0.000) 15.470 6.033 ( -4.312 -4.315 0.000) 6.100 6.101 ( 1.121 -0.162 0.000) 1.133 6.308 ( -1.987 4.009 0.000) 4.474 6.316 ( -7.689 -1.316 0.000) 7.801 6.778 ( -2.030 -5.595 0.000) 5.952 7.224 ( 11.665 -7.687 0.000) 13.970 7.232 ( -6.055 5.611 0.000) 8.255 7.788 ( 3.254 -1.100 0.000) 3.435 7.985 ( -2.329 0.745 0.000) 2.445 9.217 ( -11.263 16.317 0.000) 19.827 25.496 ( -0.015 0.060 0.000) 0.062 25.499 ( -0.589 0.032 0.000) 0.590 ======================= Grid point 15 (10/155) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 13.469 -13.683 0.000) 19.200 2.324 ( 19.759 -17.372 0.000) 26.309 3.003 ( 2.826 9.944 0.000) 10.338 3.225 ( -7.152 15.387 0.000) 16.968 3.568 ( 6.842 -9.291 0.000) 11.539 3.806 ( 8.743 -7.403 0.000) 11.456 3.835 ( -16.221 1.555 0.000) 16.295 4.233 ( 30.584 -8.458 0.000) 31.732 4.419 ( 0.210 5.676 0.000) 5.679 4.792 ( -3.328 -7.270 0.000) 7.995 4.900 ( -6.467 4.850 0.000) 8.084 5.110 ( -11.491 11.067 0.000) 15.953 6.014 ( -6.506 -3.806 0.000) 7.538 6.117 ( -1.146 -1.283 0.000) 1.720 6.223 ( -4.082 0.736 0.000) 4.148 6.251 ( 0.459 1.670 0.000) 1.732 6.805 ( -3.440 -4.611 0.000) 5.753 7.092 ( -2.817 4.546 0.000) 5.349 7.620 ( 17.678 -15.315 0.000) 23.389 7.854 ( 3.366 -1.407 0.000) 3.649 7.936 ( -2.473 1.180 0.000) 2.740 8.765 ( -14.087 20.341 0.000) 24.743 25.491 ( -0.511 -0.096 0.000) 0.520 25.496 ( 0.068 0.004 0.000) 0.068 ======================= Grid point 16 (11/155) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -4.878 -3.320 0.000) 5.901 2.744 ( -3.965 6.548 0.000) 7.655 2.884 ( 16.975 -4.617 0.000) 17.591 2.937 ( -1.008 11.633 0.000) 11.677 3.576 ( -14.861 1.987 0.000) 14.993 3.796 ( 4.232 -11.167 0.000) 11.942 3.997 ( 4.622 -6.765 0.000) 8.193 4.281 ( -5.063 13.241 0.000) 14.176 4.565 ( -9.996 16.054 0.000) 18.912 4.726 ( 12.193 -6.725 0.000) 13.924 4.915 ( -6.113 1.749 0.000) 6.359 4.929 ( 13.746 -8.551 0.000) 16.189 5.966 ( -6.217 -3.511 0.000) 7.140 6.087 ( -6.397 -3.451 0.000) 7.269 6.207 ( 3.698 1.951 0.000) 4.181 6.280 ( 2.991 -2.156 0.000) 3.687 6.825 ( -3.548 -5.750 0.000) 6.757 7.020 ( 0.312 3.021 0.000) 3.037 7.878 ( -2.607 1.667 0.000) 3.094 7.911 ( 2.666 -1.815 0.000) 3.225 8.145 ( 18.567 -17.582 0.000) 25.570 8.235 ( -15.492 22.500 0.000) 27.317 25.487 ( -0.391 -0.221 0.000) 0.449 25.498 ( 0.172 -0.073 0.000) 0.187 ======================= Grid point 17 (12/155) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -17.172 12.587 0.000) 21.291 2.347 ( -13.497 20.622 0.000) 24.646 2.858 ( -1.623 3.361 0.000) 3.732 3.319 ( 19.962 -8.405 0.000) 21.659 3.348 ( -11.215 3.286 0.000) 11.687 3.789 ( -17.140 26.231 0.000) 31.334 4.004 ( 0.160 -12.890 0.000) 12.891 4.155 ( 5.480 -5.325 0.000) 7.641 4.329 ( 1.440 13.299 0.000) 13.377 4.817 ( -6.165 -0.570 0.000) 6.191 4.835 ( -4.383 -6.573 0.000) 7.900 5.350 ( 22.385 -5.618 0.000) 23.080 5.945 ( -4.175 -4.367 0.000) 6.041 6.053 ( -4.699 -3.510 0.000) 5.865 6.247 ( 3.759 0.492 0.000) 3.791 6.397 ( 5.759 -4.631 0.000) 7.390 6.873 ( -3.751 -8.960 0.000) 9.713 7.008 ( 2.629 1.970 0.000) 3.285 7.677 ( -14.698 20.712 0.000) 25.398 7.825 ( -2.441 3.073 0.000) 3.925 7.969 ( 2.007 -1.500 0.000) 2.506 8.654 ( 15.970 -16.967 0.000) 23.301 25.486 ( -0.260 -0.311 0.000) 0.405 25.503 ( 0.277 -0.151 0.000) 0.316 ======================= Grid point 18 (13/155) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -18.536 17.091 0.000) 25.213 1.813 ( -14.525 23.984 0.000) 28.039 2.706 ( -6.022 13.788 0.000) 15.046 3.007 ( -18.108 17.699 0.000) 25.320 3.295 ( -7.411 8.172 0.000) 11.032 3.682 ( 18.346 -2.319 0.000) 18.492 4.136 ( 1.603 17.203 0.000) 17.277 4.156 ( -2.891 -11.100 0.000) 11.471 4.315 ( 5.319 -5.280 0.000) 7.495 4.747 ( -5.371 -1.389 0.000) 5.547 4.803 ( -9.408 -2.925 0.000) 9.852 5.704 ( 16.382 -3.749 0.000) 16.806 5.963 ( -2.444 -4.845 0.000) 5.427 6.049 ( -2.206 -3.149 0.000) 3.845 6.297 ( 2.054 -1.063 0.000) 2.313 6.547 ( 6.074 -2.567 0.000) 6.594 6.989 ( -2.694 -14.381 0.000) 14.632 7.023 ( 2.986 3.300 0.000) 4.451 7.211 ( -10.594 15.143 0.000) 18.481 7.759 ( -1.796 2.299 0.000) 2.917 8.014 ( 1.313 -1.349 0.000) 1.883 9.083 ( 11.348 -14.246 0.000) 18.214 25.488 ( -0.134 -0.356 0.000) 0.381 25.510 ( 0.333 -0.205 0.000) 0.391 ======================= Grid point 19 (14/155) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -16.607 20.439 0.000) 26.335 1.262 ( -10.713 25.992 0.000) 28.113 2.112 ( -10.548 42.739 0.000) 44.021 2.718 ( -8.586 -0.814 0.000) 8.625 3.158 ( -3.241 3.227 0.000) 4.574 3.895 ( 0.465 18.065 0.000) 18.071 3.913 ( 13.856 4.219 0.000) 14.484 4.240 ( -2.144 -5.533 0.000) 5.934 4.420 ( -2.860 -5.135 0.000) 5.878 4.683 ( -6.303 -0.573 0.000) 6.329 4.697 ( -3.478 -0.872 0.000) 3.585 5.941 ( 9.158 -2.761 0.000) 9.565 6.004 ( -1.324 -4.482 0.000) 4.673 6.079 ( -0.092 -3.152 0.000) 3.154 6.335 ( -0.132 -2.425 0.000) 2.429 6.634 ( 3.529 -0.155 0.000) 3.532 6.861 ( -3.616 11.606 0.000) 12.157 7.083 ( 0.851 0.259 0.000) 0.890 7.189 ( -1.035 -16.076 0.000) 16.109 7.706 ( -1.044 2.036 0.000) 2.288 8.045 ( 0.577 -1.104 0.000) 1.246 9.386 ( 5.432 -10.541 0.000) 11.858 25.492 ( -0.038 -0.344 0.000) 0.346 25.518 ( 0.261 -0.203 0.000) 0.331 ======================= Grid point 20 (15/155) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -0.000 24.368 0.000) 24.368 0.787 ( -0.000 27.466 0.000) 27.466 1.364 ( -0.000 47.317 0.000) 47.317 2.673 ( 0.000 -1.452 0.000) 1.452 3.089 ( -0.000 2.613 0.000) 2.613 3.656 ( -0.000 14.920 0.000) 14.920 3.929 ( -0.000 7.566 0.000) 7.566 4.244 ( -0.000 0.845 0.000) 0.845 4.449 ( 0.000 -5.388 0.000) 5.388 4.672 ( 0.000 -1.263 0.000) 1.263 4.676 ( 0.000 -0.252 0.000) 0.252 6.046 ( 0.000 -2.370 0.000) 2.370 6.050 ( 0.000 -3.353 0.000) 3.353 6.123 ( 0.000 -2.530 0.000) 2.530 6.375 ( 0.000 -3.852 0.000) 3.852 6.668 ( 0.000 -0.443 0.000) 0.443 6.700 ( -0.000 7.779 0.000) 7.779 7.090 ( -0.000 0.039 0.000) 0.039 7.382 ( 0.000 -11.858 0.000) 11.858 7.673 ( -0.000 1.493 0.000) 1.493 8.063 ( 0.000 -0.768 0.000) 0.768 9.543 ( 0.000 -6.465 0.000) 6.465 25.496 ( 0.000 -0.261 0.000) 0.261 25.522 ( 0.000 -0.141 0.000) 0.141 ======================= Grid point 23 (16/155) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 23.918 -0.000 0.000) 23.918 1.570 ( 23.726 -0.000 0.000) 23.726 2.972 ( 34.194 -0.000 0.000) 34.194 3.234 ( 2.641 -0.000 0.000) 2.641 3.430 ( 16.966 -0.000 0.000) 16.966 3.637 ( 17.144 -0.000 0.000) 17.144 3.772 ( -0.830 0.000 0.000) 0.830 4.048 ( -14.547 0.000 0.000) 14.547 4.485 ( -1.355 0.000 0.000) 1.355 4.647 ( -4.414 0.000 0.000) 4.414 4.921 ( 3.157 -0.000 0.000) 3.157 5.619 ( -7.637 0.000 0.000) 7.637 5.941 ( -7.012 0.000 0.000) 7.012 6.079 ( -0.553 0.000 0.000) 0.553 6.297 ( -4.953 0.000 0.000) 4.953 6.380 ( -3.869 0.000 0.000) 3.869 6.678 ( 0.905 -0.000 0.000) 0.905 7.127 ( 7.206 -0.000 0.000) 7.206 7.316 ( -8.550 0.000 0.000) 8.550 7.772 ( 3.386 -0.000 0.000) 3.386 7.996 ( -2.224 0.000 0.000) 2.224 9.483 ( -11.964 0.000 0.000) 11.964 25.497 ( -0.097 0.000 0.000) 0.097 25.500 ( -0.687 0.000 0.000) 0.687 ======================= Grid point 24 (17/155) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 22.341 -10.183 0.000) 24.552 1.948 ( 19.680 -6.658 0.000) 20.776 3.219 ( 6.582 4.173 0.000) 7.793 3.338 ( 5.885 -4.461 0.000) 7.385 3.638 ( -5.548 11.712 0.000) 12.959 3.680 ( 13.557 -2.299 0.000) 13.751 3.838 ( -15.451 -1.894 0.000) 15.567 4.084 ( 37.613 -2.227 0.000) 37.679 4.456 ( -4.277 -1.523 0.000) 4.540 4.593 ( -7.401 -4.943 0.000) 8.900 4.936 ( -1.383 0.092 0.000) 1.386 5.460 ( -5.391 9.784 0.000) 11.171 5.874 ( -7.105 -5.311 0.000) 8.870 6.052 ( -5.591 -1.985 0.000) 5.933 6.249 ( -0.483 0.662 0.000) 0.820 6.302 ( -4.553 1.322 0.000) 4.741 6.701 ( -0.795 -2.221 0.000) 2.359 7.189 ( -6.085 1.928 0.000) 6.383 7.315 ( 13.713 -5.491 0.000) 14.772 7.826 ( 3.404 -0.521 0.000) 3.444 7.959 ( -2.292 0.433 0.000) 2.333 9.217 ( -14.522 9.232 0.000) 17.208 25.490 ( -0.669 -0.014 0.000) 0.669 25.495 ( -0.086 -0.020 0.000) 0.088 ======================= Grid point 25 (18/155) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 10.732 -7.548 0.000) 13.121 2.386 ( 20.344 -14.943 0.000) 25.242 3.177 ( 1.034 9.814 0.000) 9.868 3.334 ( -10.140 12.632 0.000) 16.199 3.482 ( 1.708 -8.698 0.000) 8.864 3.634 ( -11.240 2.567 0.000) 11.530 3.879 ( 9.010 -2.346 0.000) 9.310 4.404 ( -5.764 -2.012 0.000) 6.105 4.539 ( -2.300 -6.774 0.000) 7.154 4.726 ( 32.162 -4.229 0.000) 32.438 4.873 ( -4.666 2.911 0.000) 5.499 5.183 ( -5.512 16.719 0.000) 17.604 5.851 ( -6.632 -4.830 0.000) 8.205 5.984 ( -7.802 -3.367 0.000) 8.497 6.235 ( -3.267 -0.913 0.000) 3.392 6.255 ( 2.479 1.278 0.000) 2.789 6.711 ( -2.109 -2.351 0.000) 3.158 7.095 ( -2.524 2.089 0.000) 3.276 7.680 ( 16.715 -12.339 0.000) 20.776 7.888 ( 3.729 -1.304 0.000) 3.951 7.916 ( -2.194 0.948 0.000) 2.390 8.806 ( -16.356 15.687 0.000) 22.662 25.482 ( -0.560 -0.131 0.000) 0.575 25.495 ( -0.028 -0.100 0.000) 0.104 ======================= Grid point 26 (19/155) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -4.803 0.572 0.000) 4.837 2.814 ( 5.594 1.388 0.000) 5.764 3.027 ( -9.514 8.347 0.000) 12.657 3.035 ( 7.531 -0.281 0.000) 7.536 3.454 ( -5.154 5.021 0.000) 7.195 3.643 ( 0.282 -11.585 0.000) 11.588 4.028 ( 6.202 -3.252 0.000) 7.003 4.345 ( -3.694 2.655 0.000) 4.549 4.581 ( -6.940 -10.571 0.000) 12.646 4.666 ( -6.895 14.577 0.000) 16.126 4.895 ( -4.887 9.572 0.000) 10.747 5.257 ( 31.445 -0.848 0.000) 31.457 5.821 ( -5.562 -4.169 0.000) 6.951 5.938 ( -5.514 -4.214 0.000) 6.940 6.244 ( -0.851 -4.840 0.000) 4.914 6.274 ( 2.183 1.044 0.000) 2.420 6.711 ( -2.844 -2.834 0.000) 4.015 7.056 ( 0.593 1.484 0.000) 1.598 7.866 ( -2.147 1.653 0.000) 2.710 7.922 ( 2.436 -1.913 0.000) 3.097 8.173 ( 16.596 -15.898 0.000) 22.982 8.304 ( -16.673 19.437 0.000) 25.608 25.477 ( -0.413 -0.269 0.000) 0.493 25.498 ( 0.057 -0.205 0.000) 0.212 ======================= Grid point 27 (20/155) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -13.246 11.827 0.000) 17.758 2.487 ( -9.100 22.627 0.000) 24.388 2.818 ( -9.175 2.437 0.000) 9.493 3.333 ( -0.995 6.245 0.000) 6.324 3.446 ( 16.774 -14.788 0.000) 22.362 3.815 ( 0.256 -11.788 0.000) 11.791 4.018 ( -7.748 30.582 0.000) 31.549 4.164 ( 4.507 -4.615 0.000) 6.451 4.487 ( 0.954 4.087 0.000) 4.197 4.619 ( -8.165 -9.313 0.000) 12.385 4.730 ( -5.970 3.646 0.000) 6.995 5.656 ( 22.107 0.579 0.000) 22.115 5.818 ( -3.536 -4.970 0.000) 6.099 5.941 ( -2.012 -3.953 0.000) 4.436 6.290 ( 1.286 0.279 0.000) 1.316 6.358 ( 2.359 -9.606 0.000) 9.891 6.711 ( -3.836 -4.164 0.000) 5.661 7.062 ( 2.093 0.847 0.000) 2.258 7.740 ( -11.617 15.192 0.000) 19.124 7.850 ( -4.630 7.415 0.000) 8.742 7.972 ( 1.364 -1.511 0.000) 2.035 8.635 ( 13.028 -16.865 0.000) 21.311 25.477 ( -0.257 -0.378 0.000) 0.457 25.503 ( 0.134 -0.302 0.000) 0.330 ======================= Grid point 28 (21/155) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -10.744 17.907 0.000) 20.882 2.009 ( -7.183 25.921 0.000) 26.898 2.681 ( -6.022 0.538 0.000) 6.046 3.223 ( 1.437 12.851 0.000) 12.931 3.403 ( -8.730 32.931 0.000) 34.068 3.862 ( 11.372 -12.952 0.000) 17.236 3.990 ( 4.556 -8.234 0.000) 9.410 4.273 ( -0.224 -4.371 0.000) 4.377 4.397 ( 2.232 14.419 0.000) 14.591 4.592 ( -9.129 -5.806 0.000) 10.819 4.639 ( -4.560 -2.726 0.000) 5.312 5.856 ( -1.681 -5.509 0.000) 5.760 5.891 ( 8.812 -1.586 0.000) 8.953 5.989 ( 2.993 -1.359 0.000) 3.288 6.299 ( -0.281 -0.371 0.000) 0.466 6.565 ( 5.641 -8.286 0.000) 10.024 6.731 ( -5.480 -10.395 0.000) 11.752 7.083 ( 1.741 0.551 0.000) 1.826 7.308 ( -8.433 17.907 0.000) 19.793 7.776 ( -0.887 2.691 0.000) 2.833 8.007 ( 0.626 -1.463 0.000) 1.591 9.017 ( 7.089 -15.238 0.000) 16.806 25.480 ( -0.109 -0.438 0.000) 0.451 25.510 ( 0.140 -0.355 0.000) 0.381 ======================= Grid point 29 (22/155) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -0.000 21.643 0.000) 21.643 1.569 ( -0.000 27.140 0.000) 27.140 2.639 ( 0.000 -0.712 0.000) 0.712 2.691 ( -0.000 45.131 0.000) 45.131 3.185 ( -0.000 4.098 0.000) 4.098 4.104 ( 0.000 -11.177 0.000) 11.177 4.164 ( -0.000 7.106 0.000) 7.106 4.167 ( -0.000 18.608 0.000) 18.608 4.253 ( 0.000 -8.894 0.000) 8.894 4.592 ( 0.000 -4.621 0.000) 4.621 4.646 ( 0.000 -2.241 0.000) 2.241 5.922 ( 0.000 -5.309 0.000) 5.309 5.986 ( 0.000 -2.639 0.000) 2.639 6.034 ( 0.000 -1.652 0.000) 1.652 6.303 ( 0.000 -1.240 0.000) 1.240 6.653 ( 0.000 -0.585 0.000) 0.585 6.925 ( 0.000 -18.870 0.000) 18.870 7.014 ( -0.000 14.498 0.000) 14.498 7.093 ( -0.000 0.206 0.000) 0.206 7.732 ( -0.000 2.494 0.000) 2.494 8.032 ( 0.000 -1.325 0.000) 1.325 9.270 ( 0.000 -12.557 0.000) 12.557 25.486 ( 0.000 -0.430 0.000) 0.430 25.516 ( 0.000 -0.322 0.000) 0.322 ======================= Grid point 34 (23/155) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 21.552 -0.000 0.000) 21.552 2.167 ( 15.167 -0.000 0.000) 15.167 3.284 ( 1.992 -0.000 0.000) 1.992 3.398 ( 4.122 -0.000 0.000) 4.122 3.512 ( -20.049 0.000 0.000) 20.049 3.714 ( -2.204 0.000 0.000) 2.204 3.841 ( 9.646 -0.000 0.000) 9.646 4.337 ( -8.864 0.000 0.000) 8.864 4.417 ( -10.651 0.000 0.000) 10.651 4.677 ( 41.732 -0.000 0.000) 41.732 4.903 ( -3.617 0.000 0.000) 3.617 5.534 ( 1.536 -0.000 0.000) 1.536 5.704 ( -7.765 0.000 0.000) 7.765 5.928 ( -7.990 0.000 0.000) 7.990 6.221 ( -6.656 0.000 0.000) 6.656 6.274 ( 2.122 -0.000 0.000) 2.122 6.679 ( -0.638 0.000 0.000) 0.638 7.127 ( -3.697 0.000 0.000) 3.697 7.485 ( 15.079 -0.000 0.000) 15.079 7.871 ( 3.128 -0.000 0.000) 3.128 7.930 ( -2.056 0.000 0.000) 2.056 9.044 ( -17.504 0.000 0.000) 17.504 25.480 ( -0.639 0.000 0.000) 0.639 25.494 ( -0.104 0.000 0.000) 0.104 ======================= Grid point 35 (24/155) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 5.708 -2.083 0.000) 6.076 2.507 ( 19.185 -8.741 0.000) 21.083 3.200 ( -18.495 2.759 0.000) 18.700 3.303 ( 1.499 3.799 0.000) 4.084 3.423 ( 0.630 -0.125 0.000) 0.643 3.650 ( 0.728 6.706 0.000) 6.745 3.957 ( 4.602 -1.673 0.000) 4.897 4.234 ( -8.637 -4.983 0.000) 9.971 4.302 ( -10.428 -6.931 0.000) 12.522 4.824 ( -6.333 0.674 0.000) 6.368 5.268 ( 37.701 0.811 0.000) 37.710 5.396 ( 0.076 16.880 0.000) 16.880 5.697 ( -3.782 -5.263 0.000) 6.481 5.837 ( -5.985 -2.210 0.000) 6.380 6.140 ( -5.752 -2.601 0.000) 6.313 6.297 ( 1.282 0.470 0.000) 1.366 6.670 ( -1.093 -0.477 0.000) 1.193 7.089 ( -0.774 0.651 0.000) 1.011 7.762 ( 13.946 -7.465 0.000) 15.819 7.899 ( -1.629 0.587 0.000) 1.732 7.922 ( 3.289 -1.369 0.000) 3.563 8.713 ( -19.027 7.859 0.000) 20.586 25.472 ( -0.510 -0.099 0.000) 0.520 25.493 ( -0.072 -0.098 0.000) 0.122 ======================= Grid point 36 (25/155) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -4.820 2.604 0.000) 5.478 2.911 ( -13.954 3.219 0.000) 14.320 2.915 ( 13.686 -8.842 0.000) 16.294 3.144 ( -1.758 12.031 0.000) 12.159 3.500 ( 0.276 -8.968 0.000) 8.972 3.557 ( 2.280 9.546 0.000) 9.815 4.041 ( 1.783 -4.076 0.000) 4.449 4.248 ( -2.069 -7.918 0.000) 8.183 4.312 ( -7.077 -11.353 0.000) 13.378 4.699 ( -7.380 3.037 0.000) 7.981 5.100 ( -0.537 23.276 0.000) 23.282 5.695 ( -3.757 -3.369 0.000) 5.046 5.712 ( 19.916 2.441 0.000) 20.065 5.843 ( 6.534 -2.622 0.000) 7.040 6.137 ( -2.741 -5.592 0.000) 6.228 6.301 ( 0.273 0.367 0.000) 0.457 6.660 ( -1.299 -0.512 0.000) 1.396 7.084 ( 1.087 0.603 0.000) 1.243 7.864 ( -1.136 1.502 0.000) 1.883 7.932 ( 2.104 -1.211 0.000) 2.428 8.163 ( 11.474 -14.563 0.000) 18.540 8.282 ( -17.896 13.166 0.000) 22.217 25.468 ( -0.339 -0.234 0.000) 0.412 25.495 ( -0.014 -0.232 0.000) 0.233 ======================= Grid point 37 (26/155) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -6.840 10.109 0.000) 12.205 2.715 ( -7.339 1.920 0.000) 7.586 2.726 ( -3.725 23.739 0.000) 24.030 3.380 ( 7.573 -17.662 0.000) 19.218 3.445 ( 0.665 8.817 0.000) 8.842 3.671 ( 2.208 -12.426 0.000) 12.621 4.136 ( 1.113 -6.234 0.000) 6.333 4.325 ( 3.009 8.752 0.000) 9.255 4.376 ( -5.187 -9.197 0.000) 10.559 4.491 ( -5.687 6.703 0.000) 8.791 4.791 ( -1.780 14.177 0.000) 14.288 5.707 ( -2.010 -4.538 0.000) 4.964 5.802 ( -0.025 -3.386 0.000) 3.386 6.063 ( 15.978 4.798 0.000) 16.683 6.220 ( -0.522 -9.708 0.000) 9.722 6.298 ( -0.358 0.126 0.000) 0.379 6.648 ( -1.196 -0.429 0.000) 1.270 7.096 ( 1.207 0.392 0.000) 1.269 7.788 ( -5.498 10.262 0.000) 11.642 7.879 ( -6.808 8.099 0.000) 10.581 7.968 ( 0.759 -1.192 0.000) 1.413 8.537 ( 6.801 -17.489 0.000) 18.765 25.468 ( -0.161 -0.355 0.000) 0.390 25.499 ( 0.029 -0.354 0.000) 0.356 ======================= Grid point 38 (27/155) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -0.000 15.588 0.000) 15.588 2.332 ( -0.000 26.039 0.000) 26.039 2.641 ( -0.000 0.913 0.000) 0.913 3.336 ( -0.000 6.847 0.000) 6.847 3.683 ( 0.000 -17.141 0.000) 17.141 3.901 ( 0.000 -14.596 0.000) 14.596 3.907 ( -0.000 38.330 0.000) 38.330 4.229 ( 0.000 -3.836 0.000) 3.836 4.428 ( 0.000 -5.983 0.000) 5.983 4.530 ( 0.000 -6.118 0.000) 6.118 4.611 ( -0.000 11.444 0.000) 11.444 5.764 ( 0.000 -5.358 0.000) 5.358 5.859 ( 0.000 -4.689 0.000) 4.689 6.111 ( -0.000 5.538 0.000) 5.538 6.288 ( 0.000 -0.061 0.000) 0.061 6.402 ( 0.000 -15.606 0.000) 15.606 6.640 ( 0.000 -0.219 0.000) 0.219 7.101 ( -0.000 0.309 0.000) 0.309 7.490 ( -0.000 17.342 0.000) 17.342 7.807 ( -0.000 2.640 0.000) 2.640 7.992 ( 0.000 -1.396 0.000) 1.396 8.839 ( 0.000 -17.089 0.000) 17.089 25.473 ( 0.000 -0.432 0.000) 0.432 25.505 ( 0.000 -0.411 0.000) 0.411 ======================= Grid point 45 (28/155) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -0.485 0.000 0.000) 0.485 2.706 ( 15.966 -0.000 0.000) 15.966 2.960 ( -15.432 0.000 0.000) 15.432 3.330 ( 1.098 -0.000 0.000) 1.098 3.475 ( 1.551 -0.000 0.000) 1.551 3.773 ( 7.428 -0.000 0.000) 7.428 3.967 ( -0.988 0.000 0.000) 0.988 4.055 ( -8.340 0.000 0.000) 8.340 4.086 ( -9.701 0.000 0.000) 9.701 4.704 ( -9.785 0.000 0.000) 9.785 5.569 ( -0.897 0.000 0.000) 0.897 5.624 ( 3.226 -0.000 0.000) 3.226 5.753 ( -3.096 0.000 0.000) 3.096 5.804 ( 32.280 -0.000 0.000) 32.280 6.016 ( -6.577 0.000 0.000) 6.577 6.307 ( -0.228 0.000 0.000) 0.228 6.655 ( -0.786 0.000 0.000) 0.786 7.093 ( 0.650 -0.000 0.000) 0.650 7.886 ( -0.708 0.000 0.000) 0.708 7.891 ( 10.732 -0.000 0.000) 10.732 7.947 ( 1.846 -0.000 0.000) 1.846 8.479 ( -19.518 0.000 0.000) 19.518 25.464 ( -0.370 0.000 0.000) 0.370 25.491 ( -0.063 0.000 0.000) 0.063 ======================= Grid point 46 (29/155) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -3.184 2.359 0.000) 3.962 2.769 ( -8.584 1.247 0.000) 8.674 2.962 ( 9.864 -8.164 0.000) 12.804 3.333 ( 0.587 12.147 0.000) 12.161 3.403 ( -1.350 -1.414 0.000) 1.955 3.752 ( 2.423 12.014 0.000) 12.256 3.964 ( -2.908 -4.870 0.000) 5.672 4.072 ( -3.432 -10.209 0.000) 10.771 4.103 ( 1.758 -11.435 0.000) 11.570 4.571 ( -8.862 -1.885 0.000) 9.060 5.447 ( 2.775 19.867 0.000) 20.060 5.620 ( -2.386 -0.578 0.000) 2.455 5.734 ( -0.933 -1.221 0.000) 1.536 6.010 ( -2.378 -7.173 0.000) 7.557 6.183 ( 19.789 2.666 0.000) 19.968 6.300 ( -0.414 -0.054 0.000) 0.417 6.645 ( -0.508 0.038 0.000) 0.510 7.104 ( 0.851 0.166 0.000) 0.867 7.878 ( 0.669 0.987 0.000) 1.192 7.952 ( 1.283 0.564 0.000) 1.402 8.104 ( 5.579 -10.605 0.000) 11.983 8.170 ( -14.742 6.228 0.000) 16.004 25.461 ( -0.188 -0.133 0.000) 0.230 25.491 ( -0.026 -0.148 0.000) 0.150 ======================= Grid point 47 (30/155) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -0.000 6.667 0.000) 6.667 2.683 ( -0.000 1.691 0.000) 1.691 3.039 ( -0.000 22.793 0.000) 22.793 3.204 ( 0.000 -14.364 0.000) 14.364 3.513 ( 0.000 -10.929 0.000) 10.929 3.595 ( -0.000 11.227 0.000) 11.227 4.031 ( 0.000 -7.385 0.000) 7.385 4.206 ( 0.000 -10.496 0.000) 10.496 4.293 ( 0.000 -10.335 0.000) 10.335 4.516 ( -0.000 0.870 0.000) 0.870 5.107 ( -0.000 27.248 0.000) 27.248 5.635 ( 0.000 -3.406 0.000) 3.406 5.754 ( 0.000 -2.483 0.000) 2.483 6.096 ( 0.000 -7.059 0.000) 7.059 6.281 ( -0.000 5.230 0.000) 5.230 6.291 ( -0.000 0.153 0.000) 0.153 6.639 ( -0.000 0.102 0.000) 0.102 7.109 ( -0.000 0.209 0.000) 0.209 7.873 ( -0.000 1.758 0.000) 1.758 7.918 ( -0.000 11.311 0.000) 11.311 7.961 ( 0.000 -0.517 0.000) 0.517 8.344 ( 0.000 -16.020 0.000) 16.020 25.463 ( 0.000 -0.262 0.000) 0.262 25.494 ( 0.000 -0.287 0.000) 0.287 ======================= Grid point 57 (31/155) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 0.000 -0.000 0.000) 0.000 2.712 ( 0.000 -0.000 0.000) 0.000 2.978 ( 0.000 -0.000 0.000) 0.000 3.347 ( 0.000 -0.000 0.000) 0.000 3.498 ( 0.000 -0.000 0.000) 0.000 3.867 ( -0.000 0.000 0.000) 0.000 3.921 ( -0.000 0.000 0.000) 0.000 3.971 ( 0.000 -0.000 0.000) 0.000 3.983 ( 0.000 -0.000 0.000) 0.000 4.471 ( 0.000 -0.000 0.000) 0.000 5.584 ( 0.000 -0.000 0.000) 0.000 5.677 ( 0.000 -0.000 0.000) 0.000 5.719 ( 0.000 -0.000 0.000) 0.000 5.896 ( 0.000 -0.000 0.000) 0.000 6.294 ( 0.000 -0.000 0.000) 0.000 6.362 ( 0.000 -0.000 0.000) 0.000 6.642 ( 0.000 -0.000 0.000) 0.000 7.112 ( 0.000 -0.000 0.000) 0.000 7.899 ( 0.000 -0.000 0.000) 0.000 7.975 ( 0.000 -0.000 0.000) 0.000 8.057 ( -0.000 0.000 0.000) 0.000 8.086 ( 0.000 -0.000 0.000) 0.000 25.459 ( 0.000 -0.000 0.000) 0.000 25.490 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 103 (32/155) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 0.000 27.320) 27.320 0.529 ( 0.000 0.000 26.941) 26.941 0.884 ( 0.000 0.000 45.833) 45.833 2.635 ( 0.000 0.000 -6.631) 6.631 3.087 ( 0.000 0.000 4.183) 4.183 3.257 ( 0.000 0.000 -14.783) 14.783 4.070 ( 0.000 0.000 10.043) 10.043 4.218 ( 0.000 0.000 1.222) 1.222 4.524 ( 0.000 0.000 -0.590) 0.590 4.603 ( 0.000 0.000 -7.472) 7.472 4.638 ( 0.000 0.000 -5.342) 5.342 5.853 ( 0.000 0.000 -21.386) 21.386 6.118 ( 0.000 0.000 1.898) 1.898 6.475 ( 0.000 0.000 -1.280) 1.280 6.485 ( 0.000 0.000 1.043) 1.043 6.568 ( 0.000 0.000 2.223) 2.223 6.611 ( 0.000 0.000 -0.428) 0.428 6.682 ( 0.000 0.000 0.629) 0.629 7.654 ( 0.000 0.000 1.572) 1.572 7.885 ( 0.000 0.000 17.037) 17.037 8.058 ( 0.000 0.000 -1.640) 1.640 9.568 ( 0.000 0.000 -4.094) 4.094 25.501 ( 0.000 0.000 0.130) 0.130 25.524 ( 0.000 0.000 -0.061) 0.061 ======================= Grid point 104 (33/155) ======================= q-point: ( 0.10 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 13.598 -11.281 16.496) 24.172 0.804 ( 16.896 -14.025 17.103) 27.833 1.360 ( 27.772 -23.147 30.461) 47.275 2.697 ( 8.066 0.009 -6.105) 10.116 3.122 ( 2.965 -0.542 2.477) 3.901 3.315 ( 1.199 -6.762 -14.386) 15.942 4.008 ( -5.987 0.154 12.696) 14.038 4.264 ( 3.274 -3.345 2.290) 5.211 4.539 ( 2.525 3.801 -2.857) 5.384 4.612 ( 1.557 -1.527 -6.165) 6.539 4.646 ( -0.418 -2.212 -4.217) 4.781 5.808 ( -4.642 1.154 -19.296) 19.880 6.106 ( -0.144 1.439 1.730) 2.255 6.258 ( -3.666 7.684 8.095) 11.748 6.432 ( -0.256 4.154 -0.618) 4.208 6.573 ( -7.005 -6.251 0.861) 9.428 6.630 ( 1.667 -5.336 0.985) 5.676 6.938 ( 7.515 -1.747 -8.955) 11.821 7.652 ( 0.486 1.171 2.884) 3.150 7.803 ( -3.333 5.626 16.453) 17.704 8.055 ( -0.825 0.030 -1.313) 1.551 9.550 ( 0.271 6.332 -8.462) 10.572 25.501 ( -0.083 -0.001 0.187) 0.205 25.521 ( -0.258 0.091 -0.052) 0.278 ======================= Grid point 105 (34/155) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 17.109 -18.105 3.468) 25.150 1.304 ( 20.146 -15.933 9.326) 27.326 2.150 ( 29.852 -23.602 19.083) 42.572 2.861 ( 13.727 -0.403 -5.185) 14.679 3.188 ( 3.842 -2.200 2.221) 4.953 3.454 ( 0.535 -8.687 -13.605) 16.151 3.907 ( -7.521 -0.960 10.240) 12.742 4.354 ( 2.960 -0.654 4.229) 5.203 4.446 ( -4.896 4.915 -4.417) 8.225 4.657 ( -0.358 -2.316 -8.071) 8.405 4.764 ( 9.092 -3.552 -1.847) 9.934 5.693 ( -6.914 2.818 -13.026) 15.014 6.078 ( -0.188 1.835 1.049) 2.122 6.152 ( -1.354 3.063 4.385) 5.518 6.362 ( -1.172 4.256 -0.556) 4.450 6.546 ( -5.735 -2.646 0.759) 6.361 6.761 ( 2.782 -8.445 -0.311) 8.897 7.000 ( 2.413 0.467 -5.450) 5.978 7.550 ( -5.369 8.946 13.467) 17.036 7.734 ( 0.973 -0.078 3.826) 3.949 8.033 ( -1.502 0.607 -1.192) 2.011 9.378 ( -5.884 11.362 -8.193) 15.194 25.499 ( -0.075 0.153 0.228) 0.285 25.514 ( -0.419 0.129 -0.030) 0.440 ======================= Grid point 106 (35/155) ======================= q-point: ( 0.30 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 16.405 -20.235 -2.609) 26.180 1.832 ( 21.303 -14.493 4.920) 26.231 2.759 ( 14.560 -8.724 7.346) 18.495 3.126 ( 13.891 -4.292 -7.873) 16.534 3.345 ( 10.669 -9.334 6.464) 15.580 3.503 ( -1.157 0.114 -1.993) 2.308 3.880 ( -3.185 -7.937 0.385) 8.561 4.260 ( -10.426 2.685 -0.472) 10.777 4.381 ( 5.189 6.617 3.737) 9.202 4.674 ( -1.916 -2.290 -11.329) 11.716 4.918 ( 4.684 -2.044 -1.921) 5.460 5.525 ( -8.098 5.288 -2.185) 9.915 6.056 ( 0.888 1.898 0.328) 2.121 6.122 ( 0.860 0.806 1.979) 2.303 6.275 ( -2.396 3.966 -0.519) 4.662 6.468 ( -7.334 0.196 0.729) 7.373 6.897 ( -1.649 -5.739 -0.635) 6.005 7.087 ( 6.314 -4.296 -5.951) 9.682 7.349 ( -1.958 5.436 12.212) 13.510 7.775 ( 2.419 -1.380 1.265) 3.059 7.996 ( -1.944 0.917 -0.997) 2.370 9.060 ( -10.966 15.421 -7.184) 20.240 25.496 ( 0.011 0.195 0.180) 0.265 25.506 ( -0.449 0.093 -0.005) 0.459 ======================= Grid point 107 (36/155) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 13.528 -19.235 -5.044) 24.050 2.333 ( 20.774 -11.263 1.497) 23.678 2.864 ( -0.773 4.214 0.294) 4.294 3.135 ( -10.033 5.652 -5.407) 12.722 3.491 ( 9.671 -1.116 -1.325) 9.824 3.809 ( 3.279 -10.013 0.780) 10.565 4.005 ( 12.970 -4.463 -0.042) 13.717 4.116 ( -8.439 -7.649 2.086) 11.579 4.345 ( 5.712 8.245 4.143) 10.853 4.656 ( -4.327 -0.582 -12.632) 13.365 4.970 ( 0.556 -1.843 1.176) 2.256 5.298 ( -9.285 8.237 9.336) 15.531 6.055 ( 2.892 1.827 -0.144) 3.424 6.134 ( -1.419 -1.479 0.125) 2.054 6.193 ( 0.488 4.051 -0.148) 4.083 6.335 ( -8.044 1.574 0.075) 8.197 6.918 ( -1.688 -2.850 -0.346) 3.331 7.054 ( -2.905 5.920 1.521) 6.767 7.592 ( 15.238 -16.859 -1.264) 22.760 7.836 ( 2.727 -1.646 0.532) 3.229 7.950 ( -2.286 1.188 -0.553) 2.635 8.623 ( -14.781 18.604 -6.042) 24.517 25.494 ( 0.131 0.162 0.113) 0.237 25.499 ( -0.377 0.007 0.023) 0.378 ======================= Grid point 108 (37/155) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 2.049 -12.747 -5.283) 13.950 2.581 ( -2.049 12.747 -5.283) 13.950 2.834 ( 0.058 -7.612 1.010) 7.679 2.834 ( -0.058 7.612 1.010) 7.679 3.695 ( -9.441 -0.124 -4.725) 10.558 3.695 ( 9.441 0.124 -4.725) 10.558 4.168 ( -6.450 -11.734 1.644) 13.490 4.168 ( 6.450 11.734 1.644) 13.490 4.500 ( -4.726 -2.340 -4.199) 6.741 4.500 ( 4.726 2.340 -4.199) 6.741 5.061 ( 4.851 -7.299 9.698) 13.071 5.061 ( -4.851 7.299 9.698) 13.071 6.091 ( -4.911 -1.884 -0.410) 5.276 6.091 ( 4.911 1.884 -0.410) 5.276 6.219 ( -6.070 -0.786 -0.416) 6.135 6.219 ( 6.070 0.786 -0.416) 6.135 6.955 ( -1.772 -4.826 0.448) 5.161 6.955 ( 1.772 4.826 0.448) 5.161 7.894 ( 1.624 -1.131 -0.101) 1.982 7.894 ( -1.624 1.131 -0.101) 1.982 8.110 ( 16.037 -19.735 -4.437) 25.814 8.110 ( -16.037 19.735 -4.437) 25.814 25.495 ( -0.267 -0.124 0.060) 0.300 25.495 ( 0.267 0.124 0.060) 0.300 ======================= Grid point 115 (38/155) ======================= q-point: ( 0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 20.747 -0.000 17.009) 26.828 0.955 ( 22.532 -0.000 13.548) 26.292 1.782 ( 43.824 -0.000 18.827) 47.697 2.864 ( 13.971 -0.000 -7.194) 15.714 3.163 ( 2.763 -0.000 1.235) 3.027 3.300 ( 3.162 -0.000 -12.543) 12.936 3.960 ( -2.861 0.000 12.712) 13.030 4.261 ( 1.179 -0.000 1.639) 2.019 4.522 ( -6.254 0.000 -7.386) 9.679 4.610 ( -0.471 0.000 -6.950) 6.966 4.707 ( 9.527 -0.000 -0.450) 9.537 5.738 ( -5.728 0.000 -15.715) 16.727 6.104 ( -1.062 0.000 1.848) 2.131 6.219 ( -7.620 0.000 9.100) 11.869 6.453 ( -2.314 0.000 1.537) 2.778 6.456 ( -1.355 0.000 -0.352) 1.400 6.620 ( 2.601 -0.000 0.990) 2.783 7.006 ( 2.382 -0.000 -4.900) 5.448 7.659 ( -2.159 0.000 4.307) 4.817 7.767 ( -4.964 0.000 11.819) 12.819 8.039 ( -1.363 0.000 -1.380) 1.940 9.591 ( -3.590 0.000 -12.722) 13.218 25.500 ( -0.071 0.000 0.103) 0.125 25.517 ( -0.438 0.000 -0.060) 0.442 ======================= Grid point 116 (39/155) ======================= q-point: ( 0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 21.737 -5.968 7.424) 23.733 1.416 ( 22.867 -12.694 11.308) 28.494 2.478 ( 39.587 -6.419 9.913) 41.311 3.087 ( 16.265 0.488 -8.046) 18.153 3.215 ( 3.386 -1.759 2.057) 4.335 3.399 ( 5.083 -4.603 -10.932) 12.905 3.877 ( -1.902 5.864 10.930) 12.549 4.270 ( -8.446 -3.376 2.519) 9.438 4.445 ( -1.661 -1.423 -6.903) 7.241 4.610 ( -0.725 -0.536 -7.788) 7.840 4.851 ( 7.404 -1.583 -0.966) 7.633 5.643 ( -5.038 2.341 -8.285) 9.975 6.075 ( -2.323 0.904 1.837) 3.096 6.129 ( -3.817 -0.971 4.697) 6.130 6.399 ( -2.089 3.324 0.029) 3.926 6.425 ( -4.930 -1.857 2.836) 5.983 6.694 ( 1.661 -5.053 0.218) 5.323 7.035 ( 2.786 -0.388 -3.309) 4.343 7.527 ( -10.025 3.806 10.295) 14.865 7.753 ( 2.041 -0.205 2.874) 3.530 8.013 ( -1.887 0.276 -1.214) 2.261 9.438 ( -7.794 8.900 -11.198) 16.290 25.498 ( -0.104 0.038 0.091) 0.143 25.509 ( -0.553 0.066 -0.017) 0.557 ======================= Grid point 117 (40/155) ======================= q-point: ( 0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 19.650 -12.211 0.008) 23.135 1.950 ( 22.067 -14.606 9.354) 28.068 2.957 ( 16.018 2.022 0.873) 16.169 3.272 ( 6.623 1.970 -11.119) 13.091 3.397 ( 11.844 -6.423 4.276) 14.135 3.538 ( 6.720 -2.763 -5.695) 9.231 3.844 ( 9.553 -1.096 8.105) 12.576 4.098 ( -14.030 0.880 0.297) 14.061 4.497 ( 1.310 -3.550 -0.259) 3.793 4.588 ( -2.174 0.918 -10.170) 10.440 4.938 ( 1.432 -0.769 -1.473) 2.194 5.506 ( -5.872 6.040 2.659) 8.833 6.036 ( -3.761 -2.208 0.679) 4.414 6.118 ( -0.315 -0.559 1.343) 1.488 6.314 ( -1.954 3.741 0.490) 4.249 6.350 ( -7.269 -0.333 3.364) 8.017 6.779 ( -1.712 -5.761 0.220) 6.014 7.138 ( 6.303 -1.967 -5.516) 8.603 7.346 ( -4.025 0.738 8.423) 9.365 7.800 ( 2.944 -0.817 1.268) 3.308 7.976 ( -2.143 0.650 -0.901) 2.414 9.123 ( -11.314 14.926 -9.368) 20.942 25.496 ( -0.187 0.034 0.017) 0.190 25.500 ( -0.442 0.026 0.083) 0.451 ======================= Grid point 118 (41/155) ======================= q-point: ( 0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 15.420 -13.758 -4.237) 21.095 2.461 ( 19.094 -13.201 7.825) 24.496 2.972 ( 0.808 10.083 -2.686) 10.466 3.171 ( -3.836 12.515 -5.747) 14.296 3.558 ( 3.545 -5.991 -0.375) 6.971 3.725 ( 3.807 -4.309 -7.028) 9.081 3.862 ( -13.621 -3.921 1.639) 14.269 4.233 ( 23.870 -5.211 0.844) 24.447 4.506 ( -0.614 5.981 -4.847) 7.722 4.587 ( 2.978 -3.527 -0.447) 4.638 4.924 ( -3.037 -0.772 0.996) 3.288 5.294 ( -7.975 8.701 12.000) 16.832 6.011 ( -5.613 -3.429 -0.027) 6.578 6.116 ( -0.953 -0.209 -0.176) 0.991 6.228 ( -5.579 1.020 0.558) 5.699 6.268 ( 0.351 2.007 1.801) 2.719 6.813 ( -3.182 -4.792 0.727) 5.798 7.090 ( -2.942 4.384 -0.568) 5.310 7.598 ( 15.857 -14.626 -1.697) 21.639 7.859 ( 3.070 -1.200 0.466) 3.329 7.932 ( -2.259 1.049 -0.423) 2.526 8.688 ( -14.119 19.171 -7.767) 25.044 25.491 ( -0.455 -0.111 0.003) 0.468 25.497 ( -0.005 0.004 0.097) 0.097 ======================= Grid point 119 (42/155) ======================= q-point: (-0.50 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( -1.129 -4.821 -2.844) 5.710 2.716 ( -8.668 14.092 -3.789) 16.972 2.816 ( 7.866 1.295 -2.742) 8.430 3.023 ( 11.577 1.874 4.682) 12.627 3.514 ( -13.679 0.564 -4.633) 14.454 3.794 ( 5.460 -5.873 -1.732) 8.204 3.936 ( 0.017 -9.350 -3.052) 9.836 4.390 ( -3.454 6.395 -11.392) 13.513 4.416 ( -1.901 8.257 7.483) 11.304 4.643 ( 4.297 2.870 -4.324) 6.738 5.042 ( 9.995 -8.018 10.275) 16.424 5.077 ( -2.955 4.914 10.967) 12.375 5.973 ( -5.565 -3.473 0.752) 6.603 6.083 ( -6.051 -3.009 -0.367) 6.768 6.188 ( 2.662 1.523 -1.605) 3.462 6.290 ( 3.364 -1.199 0.641) 3.628 6.838 ( -3.236 -5.576 0.954) 6.517 7.024 ( 0.874 2.233 0.665) 2.488 7.877 ( -2.431 1.463 -0.126) 2.841 7.910 ( 2.495 -1.677 -0.145) 3.010 8.086 ( 11.623 -11.509 -5.914) 17.393 8.189 ( -9.340 15.676 -4.482) 18.790 25.488 ( -0.368 -0.246 0.064) 0.447 25.499 ( 0.145 -0.063 0.041) 0.164 ======================= Grid point 120 (43/155) ======================= q-point: (-0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -16.658 11.960 0.053) 20.507 2.298 ( -11.306 21.269 -3.374) 24.323 2.866 ( 0.496 1.549 0.769) 1.799 3.252 ( 2.645 3.204 -5.773) 7.113 3.379 ( 4.352 -5.844 1.627) 7.466 3.872 ( -13.933 17.329 6.628) 23.202 3.969 ( 5.909 -4.019 -4.478) 8.433 4.155 ( -5.353 -4.689 0.684) 7.150 4.313 ( 2.345 6.685 -0.045) 7.084 4.677 ( -0.538 -2.042 -7.191) 7.495 4.955 ( -4.153 1.765 5.826) 7.369 5.375 ( 15.261 -4.675 2.610) 16.173 5.959 ( -3.624 -4.190 1.371) 5.707 6.052 ( -4.584 -3.879 -0.050) 6.005 6.226 ( 3.355 0.094 -1.959) 3.886 6.403 ( 6.339 -4.003 0.140) 7.499 6.876 ( -2.986 -6.040 -0.498) 6.756 7.057 ( 3.953 -1.737 5.191) 6.752 7.632 ( -14.761 19.275 -4.159) 24.632 7.828 ( -2.171 2.536 0.447) 3.368 7.963 ( 1.873 -1.348 -0.598) 2.384 8.601 ( 15.537 -16.546 -5.430) 23.338 25.487 ( -0.233 -0.347 0.135) 0.440 25.503 ( 0.262 -0.141 0.000) 0.297 ======================= Grid point 121 (44/155) ======================= q-point: (-0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -15.851 18.676 0.218) 24.497 1.808 ( -12.795 21.646 2.791) 25.299 2.758 ( -6.254 7.136 3.805) 10.223 3.045 ( -12.055 16.669 1.970) 20.666 3.349 ( -10.623 13.787 7.511) 18.957 3.616 ( 12.208 0.733 -7.627) 14.413 4.063 ( 5.709 5.011 -3.907) 8.542 4.190 ( -4.027 -8.294 1.891) 9.412 4.333 ( 3.494 -2.860 -0.035) 4.516 4.679 ( -1.844 -0.924 -4.073) 4.565 4.852 ( -7.425 2.060 2.691) 8.162 5.616 ( 11.330 -1.818 -7.581) 13.753 5.982 ( -2.115 -4.634 1.570) 5.330 6.058 ( -2.162 -3.926 0.941) 4.580 6.276 ( 1.808 -1.458 -1.852) 2.971 6.550 ( 6.145 -2.237 -0.168) 6.542 6.917 ( -1.756 -4.268 -3.783) 5.968 7.114 ( -3.304 9.449 -0.740) 10.037 7.269 ( -2.775 -3.024 11.508) 12.218 7.770 ( -1.596 2.001 1.142) 2.803 8.005 ( 1.295 -1.247 -0.938) 2.028 9.019 ( 10.988 -13.917 -6.462) 18.873 25.490 ( -0.096 -0.401 0.230) 0.472 25.510 ( 0.320 -0.197 -0.030) 0.377 ======================= Grid point 122 (45/155) ======================= q-point: (-0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -9.411 22.322 4.554) 24.649 1.312 ( -12.150 21.294 8.552) 25.966 2.306 ( -10.179 37.422 18.069) 42.784 2.704 ( -8.663 1.188 -1.941) 8.957 3.176 ( -2.836 3.321 2.693) 5.131 3.630 ( 3.157 12.515 -16.870) 21.241 4.101 ( 10.767 5.204 8.302) 14.558 4.259 ( -2.450 -6.197 1.871) 6.921 4.412 ( -2.277 -4.327 -1.469) 5.106 4.655 ( -2.587 0.137 -3.460) 4.323 4.692 ( -5.790 2.635 0.199) 6.364 5.767 ( 6.475 -0.951 -15.292) 16.634 6.022 ( -1.258 -4.323 1.587) 4.774 6.103 ( -0.100 -4.519 2.450) 5.141 6.320 ( 0.122 -2.913 -1.236) 3.167 6.637 ( 3.808 -0.077 0.175) 3.813 6.852 ( -3.004 10.571 -0.804) 11.019 6.948 ( -2.373 -1.828 -7.952) 8.497 7.446 ( 2.156 -12.448 18.057) 22.038 7.728 ( -0.686 1.075 2.736) 3.019 8.037 ( 0.695 -1.123 -0.978) 1.643 9.313 ( 5.199 -10.265 -7.096) 13.518 25.495 ( 0.003 -0.381 0.323) 0.500 25.517 ( 0.248 -0.197 -0.058) 0.322 ======================= Grid point 123 (46/155) ======================= q-point: (-0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -0.000 22.602 10.358) 24.862 0.892 ( -0.000 19.716 16.442) 25.672 1.650 ( -0.000 38.970 25.758) 46.713 2.637 ( -0.000 0.117 -4.134) 4.136 3.117 ( -0.000 2.079 3.302) 3.902 3.452 ( -0.000 12.768 -16.103) 20.551 4.129 ( -0.000 6.721 13.895) 15.435 4.254 ( -0.000 0.677 1.032) 1.234 4.437 ( 0.000 -5.631 -1.396) 5.801 4.615 ( -0.000 0.612 -6.023) 6.054 4.664 ( 0.000 -0.085 -2.245) 2.247 5.830 ( 0.000 -1.114 -19.383) 19.415 6.068 ( 0.000 -3.372 1.861) 3.851 6.177 ( 0.000 -5.787 4.927) 7.600 6.370 ( 0.000 -4.130 -0.578) 4.170 6.672 ( -0.000 0.252 0.375) 0.452 6.708 ( -0.000 6.584 0.767) 6.629 6.920 ( -0.000 3.018 -10.873) 11.284 7.607 ( 0.000 -6.314 10.796) 12.507 7.739 ( 0.000 -4.026 11.345) 12.038 8.056 ( 0.000 -0.770 -0.919) 1.199 9.467 ( 0.000 -6.519 -6.774) 9.401 25.500 ( 0.000 -0.245 0.331) 0.412 25.522 ( 0.000 -0.137 -0.078) 0.158 ======================= Grid point 126 (47/155) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 22.470 -0.000 11.254) 25.131 1.647 ( 22.872 -0.000 7.465) 24.060 2.982 ( 28.184 -0.000 0.774) 28.195 3.243 ( 2.923 -0.000 1.347) 3.218 3.330 ( 15.280 -0.000 -9.728) 18.114 3.502 ( 14.211 -0.000 -7.927) 16.272 3.958 ( 4.958 -0.000 13.166) 14.069 4.063 ( -14.433 0.000 0.865) 14.458 4.352 ( -6.592 0.000 -14.155) 15.614 4.632 ( 2.432 -0.000 0.337) 2.455 4.926 ( 3.769 -0.000 0.283) 3.780 5.604 ( -2.869 0.000 -2.463) 3.781 6.002 ( -8.047 0.000 5.538) 9.769 6.086 ( 0.037 -0.000 0.405) 0.406 6.331 ( -5.810 0.000 3.138) 6.603 6.388 ( -3.653 0.000 0.795) 3.738 6.680 ( 1.163 -0.000 0.661) 1.337 7.095 ( 6.686 -0.000 -3.153) 7.393 7.388 ( -11.182 0.000 7.183) 13.290 7.789 ( 2.932 -0.000 1.856) 3.470 7.986 ( -2.072 0.000 -1.050) 2.323 9.363 ( -11.300 0.000 -11.799) 16.337 25.497 ( -0.122 0.000 0.038) 0.128 25.500 ( -0.660 0.000 -0.005) 0.660 ======================= Grid point 127 (48/155) ======================= q-point: ( 0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 20.719 -2.775 4.109) 21.304 2.072 ( 20.301 -11.534 10.070) 25.427 3.186 ( 6.504 4.169 -2.830) 8.227 3.323 ( 3.712 -3.481 -1.664) 5.354 3.507 ( 5.345 3.240 -10.436) 12.165 3.664 ( 7.157 3.151 -2.997) 8.375 3.839 ( -14.726 -0.735 0.091) 14.745 4.155 ( 22.087 1.030 1.787) 22.183 4.343 ( 0.835 -9.896 -6.117) 11.664 4.642 ( 0.656 2.592 5.298) 5.935 4.949 ( -0.187 0.755 1.041) 1.300 5.526 ( -3.089 6.219 4.440) 8.242 5.904 ( -7.665 -3.479 3.104) 8.972 6.082 ( -3.665 -1.561 2.079) 4.494 6.252 ( -3.461 0.497 0.932) 3.619 6.313 ( -4.472 0.925 1.226) 4.729 6.706 ( -0.399 -2.145 0.889) 2.356 7.195 ( -2.414 2.878 -0.759) 3.832 7.300 ( 7.218 -6.104 0.068) 9.453 7.837 ( 3.086 -0.357 1.093) 3.293 7.952 ( -2.100 0.364 -0.740) 2.256 9.110 ( -14.080 8.560 -10.669) 19.630 25.490 ( -0.620 0.013 0.015) 0.620 25.496 ( -0.138 -0.064 0.033) 0.155 ======================= Grid point 128 (49/155) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 14.569 -6.299 -1.001) 15.904 2.527 ( 16.137 -13.211 10.342) 23.278 3.132 ( 0.109 10.155 -4.078) 10.944 3.300 ( -5.471 10.787 -3.225) 12.517 3.463 ( -1.335 -5.570 -2.600) 6.290 3.624 ( -11.885 -0.009 -0.859) 11.916 3.796 ( 8.306 -2.262 -6.178) 10.596 4.314 ( -2.206 -8.066 -13.409) 15.803 4.573 ( -1.853 4.147 7.184) 8.500 4.762 ( 28.423 -2.289 5.325) 29.008 4.903 ( -0.309 2.066 2.946) 3.612 5.330 ( -5.466 11.285 11.151) 16.780 5.862 ( -6.441 -4.388 1.253) 7.894 6.010 ( -8.146 -2.217 2.480) 8.799 6.221 ( -0.540 0.730 -1.352) 1.628 6.263 ( -1.369 -0.795 0.906) 1.824 6.722 ( -1.657 -2.354 1.308) 3.162 7.093 ( -2.784 2.390 -0.118) 3.671 7.638 ( 15.770 -12.684 -4.135) 20.656 7.890 ( 3.089 -0.914 0.211) 3.228 7.914 ( -1.909 0.798 -0.271) 2.087 8.717 ( -15.951 14.837 -9.041) 23.586 25.482 ( -0.532 -0.121 0.044) 0.547 25.496 ( -0.063 -0.125 0.018) 0.141 ======================= Grid point 129 (50/155) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -2.359 0.655 0.445) 2.488 2.807 ( 0.299 8.420 -0.702) 8.454 2.968 ( 2.664 5.648 -3.770) 7.295 3.124 ( -0.602 -3.349 7.385) 8.131 3.388 ( -3.622 4.258 -6.293) 8.417 3.656 ( -0.464 -10.910 0.977) 10.964 3.950 ( 6.821 -3.507 -6.255) 9.897 4.347 ( -4.280 -1.815 -15.369) 16.057 4.500 ( -2.845 2.288 12.025) 12.567 4.695 ( -5.939 10.924 1.990) 12.592 5.077 ( -3.636 7.524 12.108) 14.712 5.288 ( 25.502 -0.851 3.396) 25.741 5.836 ( -5.029 -4.254 1.519) 6.760 5.945 ( -5.681 -3.367 0.809) 6.653 6.226 ( 0.834 -1.389 -2.026) 2.594 6.281 ( 0.503 -2.752 0.852) 2.925 6.729 ( -2.467 -2.954 1.837) 4.265 7.057 ( 0.871 0.895 0.401) 1.312 7.865 ( -2.089 1.544 -0.207) 2.606 7.919 ( 2.412 -2.037 -0.327) 3.174 8.102 ( 11.103 -10.722 -7.173) 17.021 8.251 ( -11.558 13.704 -5.324) 18.701 25.478 ( -0.395 -0.276 0.073) 0.487 25.498 ( 0.034 -0.216 -0.000) 0.218 ======================= Grid point 130 (51/155) ======================= q-point: (-0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -11.437 11.936 2.758) 16.759 2.465 ( -7.758 22.258 -1.761) 23.637 2.845 ( -8.339 2.711 2.167) 9.032 3.300 ( 2.096 4.163 -3.153) 5.627 3.446 ( 13.792 -11.177 -0.073) 17.752 3.810 ( -0.091 -9.394 -0.013) 9.394 4.091 ( 2.066 -3.460 -10.132) 10.904 4.131 ( -5.214 25.416 9.271) 27.552 4.325 ( -6.059 0.095 -6.114) 8.608 4.607 ( -2.809 -3.873 2.315) 5.315 4.947 ( -2.434 5.068 12.253) 13.481 5.612 ( 17.878 1.485 -3.807) 18.339 5.842 ( -2.983 -4.793 2.019) 5.996 5.937 ( -2.661 -3.937 -0.206) 4.756 6.257 ( 1.041 -0.430 -2.920) 3.130 6.395 ( 4.073 -8.441 2.372) 9.668 6.736 ( -3.634 -4.454 2.185) 6.150 7.086 ( 2.650 -1.060 3.303) 4.365 7.688 ( -13.011 16.936 -5.615) 22.082 7.845 ( -2.570 4.430 -0.140) 5.123 7.966 ( 1.273 -1.367 -0.546) 1.946 8.579 ( 12.493 -16.582 -5.764) 21.547 25.478 ( -0.242 -0.410 0.120) 0.491 25.503 ( 0.120 -0.302 -0.019) 0.325 ======================= Grid point 131 (52/155) ======================= q-point: (-0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -8.445 17.224 6.156) 20.146 2.010 ( -6.426 25.393 0.536) 26.199 2.702 ( -6.167 1.250 1.582) 6.489 3.237 ( 2.991 9.836 1.803) 10.437 3.500 ( -9.298 33.111 9.615) 35.711 3.798 ( 13.572 -6.484 -9.585) 17.836 3.988 ( -1.120 -9.150 -0.263) 9.222 4.156 ( -3.374 -2.497 -11.509) 12.250 4.301 ( 1.107 -2.321 2.002) 3.259 4.618 ( -2.729 -2.991 0.483) 4.077 4.824 ( -3.061 6.932 11.859) 14.073 5.786 ( 9.417 1.904 -9.217) 13.314 5.880 ( -1.600 -4.991 1.490) 5.449 5.972 ( -0.641 -4.141 -0.466) 4.216 6.271 ( -0.165 -0.822 -2.589) 2.722 6.589 ( 5.998 -5.253 1.024) 8.039 6.761 ( -4.718 -8.831 0.907) 10.054 7.160 ( 2.316 -3.799 8.949) 9.994 7.271 ( -7.960 16.051 -3.243) 18.208 7.785 ( -0.770 2.463 0.978) 2.760 8.000 ( 0.608 -1.370 -0.823) 1.710 8.951 ( 6.777 -14.976 -6.691) 17.748 25.482 ( -0.096 -0.496 0.197) 0.542 25.509 ( 0.133 -0.347 -0.037) 0.374 ======================= Grid point 132 (53/155) ======================= q-point: (-0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.000 19.959 9.942) 22.298 1.584 ( -0.000 26.257 2.175) 26.347 2.644 ( -0.000 0.483 -0.021) 0.483 2.829 ( -0.000 41.819 13.593) 43.972 3.206 ( -0.000 4.170 2.672) 4.953 3.854 ( -0.000 12.547 -21.025) 24.485 4.113 ( 0.000 -11.111 0.816) 11.141 4.234 ( 0.000 -8.884 -1.824) 9.069 4.320 ( -0.000 2.801 7.166) 7.694 4.619 ( 0.000 -0.985 -2.818) 2.985 4.697 ( -0.000 5.008 7.821) 9.287 5.831 ( -0.000 1.729 -14.301) 14.405 5.940 ( 0.000 -5.295 1.836) 5.604 6.032 ( 0.000 -4.832 0.824) 4.901 6.285 ( 0.000 -1.739 -1.756) 2.471 6.662 ( 0.000 -0.387 0.989) 1.062 6.863 ( 0.000 -7.812 -6.037) 9.873 6.996 ( -0.000 13.436 -1.839) 13.561 7.289 ( 0.000 -10.555 17.241) 20.216 7.746 ( -0.000 2.056 1.626) 2.622 8.024 ( 0.000 -1.334 -0.915) 1.618 9.197 ( 0.000 -12.304 -7.191) 14.251 25.489 ( 0.000 -0.500 0.286) 0.576 25.515 ( 0.000 -0.311 -0.055) 0.315 ======================= Grid point 137 (54/155) ======================= q-point: ( 0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 20.246 -0.000 7.474) 21.582 2.234 ( 15.216 -0.000 6.514) 16.552 3.260 ( 1.406 -0.000 -2.019) 2.460 3.352 ( 2.942 -0.000 -3.575) 4.630 3.488 ( -15.922 0.000 -2.889) 16.182 3.731 ( 3.843 -0.000 -9.404) 10.159 3.741 ( 0.554 -0.000 1.171) 1.296 4.117 ( -7.616 0.000 -12.924) 15.001 4.641 ( -3.786 0.000 12.652) 13.206 4.715 ( 38.022 -0.000 4.286) 38.263 4.940 ( -1.947 0.000 3.433) 3.947 5.576 ( 1.104 -0.000 3.578) 3.744 5.745 ( -8.190 0.000 4.021) 9.124 5.971 ( -8.456 0.000 4.045) 9.374 6.229 ( -6.733 0.000 0.775) 6.778 6.250 ( 1.276 -0.000 -2.339) 2.665 6.692 ( -0.149 0.000 1.712) 1.719 7.139 ( -4.811 0.000 1.325) 4.990 7.432 ( 14.356 -0.000 -5.401) 15.338 7.878 ( 2.850 -0.000 0.752) 2.948 7.925 ( -1.886 0.000 -0.527) 1.958 8.942 ( -16.871 0.000 -10.368) 19.802 25.480 ( -0.614 0.000 0.073) 0.618 25.493 ( -0.126 0.000 -0.036) 0.131 ======================= Grid point 138 (55/155) ======================= q-point: ( 0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 8.055 0.554 3.809) 8.928 2.585 ( 15.630 -10.073 7.379) 20.005 3.203 ( -16.519 2.790 0.260) 16.755 3.254 ( -0.035 4.839 -4.031) 6.298 3.388 ( 0.041 -2.197 -3.031) 3.744 3.631 ( 0.748 9.689 -3.879) 10.463 3.858 ( 5.176 -3.448 -5.355) 8.207 4.111 ( -4.769 -10.445 -8.322) 14.181 4.533 ( -8.368 1.572 15.567) 17.744 4.881 ( -4.306 1.043 5.145) 6.790 5.259 ( 32.545 1.316 -0.155) 32.572 5.472 ( 1.302 12.694 6.742) 14.432 5.717 ( -3.645 -4.566 2.074) 6.199 5.866 ( -6.648 -1.724 2.787) 7.411 6.147 ( -5.681 -2.536 0.685) 6.259 6.267 ( 0.746 0.112 -3.054) 3.145 6.690 ( -0.661 -0.387 2.244) 2.371 7.088 ( -0.952 0.930 -0.021) 1.331 7.704 ( 13.655 -8.162 -5.958) 16.988 7.896 ( -1.467 0.533 -0.310) 1.591 7.923 ( 2.669 -0.844 0.141) 2.803 8.624 ( -18.313 7.468 -9.095) 21.769 25.473 ( -0.490 -0.084 0.095) 0.506 25.492 ( -0.093 -0.119 -0.053) 0.160 ======================= Grid point 139 (56/155) ======================= q-point: (-0.50 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( -3.741 3.469 3.785) 6.353 2.903 ( -2.727 1.295 1.174) 3.239 2.988 ( 1.035 -6.386 5.189) 8.293 3.090 ( -0.915 11.212 -4.778) 12.222 3.435 ( 0.897 -2.919 -4.921) 5.791 3.585 ( 4.207 1.833 1.586) 4.855 3.962 ( 1.545 -3.733 -6.879) 7.978 4.212 ( -2.272 -8.449 -6.197) 10.721 4.409 ( -6.999 -3.001 12.964) 15.036 4.779 ( -4.121 5.508 6.241) 9.288 5.200 ( -1.560 16.887 8.915) 19.159 5.668 ( 12.511 0.944 -2.042) 12.712 5.735 ( 3.626 -1.282 1.765) 4.231 5.852 ( 2.828 -2.293 1.135) 3.813 6.153 ( -1.158 -5.800 1.345) 6.066 6.270 ( -0.137 -0.283 -3.017) 3.034 6.682 ( -1.096 -0.411 2.416) 2.685 7.082 ( 1.281 0.436 0.050) 1.354 7.862 ( -1.207 1.490 -0.354) 1.950 7.926 ( 2.336 -1.800 -0.848) 3.068 8.090 ( 7.163 -10.059 -7.262) 14.326 8.225 ( -13.529 8.620 -5.725) 17.033 25.469 ( -0.326 -0.221 0.100) 0.407 25.494 ( -0.029 -0.254 -0.052) 0.261 ======================= Grid point 140 (57/155) ======================= q-point: (-0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( -5.934 9.937 4.732) 12.504 2.708 ( -2.829 19.718 -0.509) 19.926 2.754 ( -7.392 5.525 2.288) 9.507 3.364 ( 7.575 -12.359 -1.361) 14.559 3.458 ( 2.962 1.043 0.927) 3.274 3.689 ( 2.851 -8.939 2.052) 9.604 4.009 ( -3.955 -5.595 -16.020) 17.423 4.248 ( -2.046 -1.373 1.032) 2.671 4.414 ( 1.061 3.554 4.975) 6.206 4.543 ( -4.405 14.106 5.204) 15.667 5.006 ( -0.901 6.449 14.893) 16.254 5.723 ( -1.255 -4.322 1.534) 4.755 5.800 ( 0.649 -2.536 -0.101) 2.619 5.971 ( 9.389 3.655 -6.877) 12.199 6.247 ( 0.763 -2.195 -2.196) 3.198 6.309 ( 2.257 -7.240 3.579) 8.385 6.670 ( -1.306 -0.331 2.250) 2.622 7.105 ( 1.420 -0.555 1.488) 2.131 7.739 ( -8.339 13.149 -5.712) 16.585 7.867 ( -3.220 4.269 -0.546) 5.375 7.963 ( 0.696 -1.085 -0.480) 1.376 8.478 ( 6.483 -17.276 -6.057) 19.421 25.469 ( -0.155 -0.362 0.110) 0.409 25.499 ( 0.022 -0.368 -0.046) 0.371 ======================= Grid point 141 (58/155) ======================= q-point: (-0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -0.000 14.618 6.380) 15.950 2.333 ( -0.000 25.739 0.242) 25.740 2.670 ( -0.000 1.344 2.394) 2.745 3.358 ( -0.000 6.406 2.484) 6.870 3.697 ( 0.000 -16.811 1.267) 16.859 3.898 ( 0.000 -13.406 0.034) 13.406 3.964 ( -0.000 34.716 5.659) 35.174 4.018 ( 0.000 -1.863 -25.189) 25.258 4.315 ( -0.000 1.078 7.180) 7.261 4.531 ( 0.000 -5.291 0.002) 5.291 4.918 ( -0.000 6.908 16.248) 17.655 5.784 ( 0.000 -5.298 1.962) 5.650 5.850 ( 0.000 -3.247 -1.335) 3.511 5.987 ( -0.000 4.008 -9.361) 10.183 6.257 ( 0.000 -0.475 -3.059) 3.096 6.493 ( 0.000 -13.867 5.227) 14.820 6.657 ( -0.000 0.059 1.714) 1.715 7.134 ( 0.000 -1.924 4.467) 4.864 7.442 ( -0.000 16.401 -4.907) 17.119 7.815 ( -0.000 2.472 0.769) 2.589 7.985 ( 0.000 -1.285 -0.685) 1.456 8.774 ( 0.000 -16.830 -6.580) 18.071 25.474 ( 0.000 -0.469 0.144) 0.491 25.505 ( 0.000 -0.413 -0.041) 0.415 ======================= Grid point 148 (59/155) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -0.762 0.000 6.486) 6.531 2.739 ( 14.495 -0.000 3.283) 14.862 2.975 ( -14.817 0.000 1.549) 14.898 3.292 ( 1.594 -0.000 -3.873) 4.189 3.401 ( 0.834 -0.000 -5.153) 5.220 3.824 ( 2.630 -0.000 -8.536) 8.932 3.841 ( 7.155 -0.000 5.032) 8.748 3.947 ( -4.454 0.000 -4.838) 6.576 4.383 ( -12.442 0.000 17.658) 21.601 4.785 ( -8.243 0.000 7.691) 11.274 5.568 ( 2.226 -0.000 -0.143) 2.230 5.643 ( 2.391 -0.000 2.368) 3.365 5.781 ( -2.978 0.000 2.450) 3.856 5.798 ( 25.272 -0.000 -0.109) 25.273 6.032 ( -4.261 0.000 1.507) 4.520 6.268 ( -0.588 0.000 -3.873) 3.917 6.679 ( -0.556 0.000 2.715) 2.772 7.094 ( 0.769 -0.000 0.110) 0.777 7.821 ( 10.161 -0.000 -7.082) 12.385 7.885 ( -0.495 0.000 -0.288) 0.573 7.947 ( 1.682 -0.000 0.063) 1.683 8.398 ( -18.714 0.000 -8.207) 20.435 25.466 ( -0.357 0.000 0.131) 0.380 25.490 ( -0.077 0.000 -0.092) 0.120 ======================= Grid point 149 (60/155) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -3.180 2.970 5.539) 7.044 2.793 ( -8.248 1.009 2.260) 8.612 2.978 ( 8.597 -8.495 1.546) 12.184 3.282 ( 1.117 11.900 -4.614) 12.812 3.370 ( -0.779 -2.825 -2.922) 4.138 3.765 ( 6.429 8.686 1.050) 10.857 3.907 ( -3.030 -1.219 -4.308) 5.406 4.080 ( 3.163 -9.994 1.969) 10.666 4.232 ( -8.632 -5.137 11.340) 15.149 4.692 ( -6.478 -3.747 10.303) 12.734 5.479 ( 2.559 17.448 3.419) 17.963 5.638 ( -1.984 -0.566 1.997) 2.871 5.751 ( -0.935 -0.464 1.769) 2.054 5.977 ( 0.038 -4.894 -3.086) 5.786 6.187 ( 15.655 0.816 0.336) 15.680 6.259 ( -0.262 -0.404 -3.919) 3.949 6.671 ( -0.437 0.144 2.722) 2.761 7.105 ( 0.994 0.336 0.196) 1.068 7.874 ( 0.622 0.972 -0.588) 1.295 7.941 ( 1.848 -0.214 -1.816) 2.600 8.034 ( 2.266 -6.808 -6.455) 9.651 8.113 ( -11.606 2.696 -5.730) 13.221 25.463 ( -0.181 -0.118 0.135) 0.255 25.490 ( -0.034 -0.166 -0.096) 0.194 ======================= Grid point 150 (61/155) ======================= q-point: (-0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -0.000 6.798 5.149) 8.528 2.714 ( -0.000 1.465 2.693) 3.066 3.023 ( -0.000 21.517 -1.588) 21.575 3.211 ( 0.000 -14.317 0.717) 14.335 3.456 ( 0.000 -6.388 -3.747) 7.406 3.700 ( -0.000 6.773 8.618) 10.961 3.901 ( 0.000 -3.574 -13.484) 13.950 4.185 ( 0.000 -5.478 4.287) 6.956 4.319 ( 0.000 -9.446 2.538) 9.781 4.690 ( -0.000 1.221 11.439) 11.504 5.189 ( -0.000 21.043 8.031) 22.523 5.655 ( 0.000 -3.361 2.135) 3.982 5.764 ( 0.000 -1.951 1.257) 2.321 6.040 ( 0.000 -2.913 -5.271) 6.023 6.250 ( 0.000 -0.117 -4.049) 4.051 6.299 ( -0.000 0.995 1.350) 1.677 6.664 ( -0.000 0.317 2.480) 2.500 7.111 ( 0.000 -0.033 0.498) 0.499 7.849 ( -0.000 10.817 -7.047) 12.910 7.875 ( -0.000 1.554 0.205) 1.568 7.956 ( 0.000 -0.545 -0.475) 0.723 8.284 ( 0.000 -15.931 -6.071) 17.049 25.464 ( 0.000 -0.249 0.120) 0.276 25.494 ( 0.000 -0.309 -0.075) 0.318 ======================= Grid point 160 (62/155) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 0.000 -0.000 5.842) 5.842 2.736 ( 0.000 -0.000 2.286) 2.286 2.982 ( 0.000 -0.000 0.406) 0.406 3.325 ( 0.000 -0.000 -2.148) 2.148 3.413 ( 0.000 -0.000 -7.064) 7.064 3.845 ( -0.000 0.000 -2.656) 2.656 3.993 ( -0.000 0.000 7.131) 7.131 4.021 ( 0.000 -0.000 3.850) 3.850 4.047 ( 0.000 -0.000 7.830) 7.830 4.593 ( 0.000 -0.000 10.764) 10.764 5.605 ( 0.000 -0.000 2.206) 2.206 5.678 ( 0.000 -0.000 1.770) 1.770 5.758 ( -0.000 0.000 2.630) 2.630 5.881 ( 0.000 -0.000 -1.605) 1.605 6.249 ( 0.000 -0.000 -4.440) 4.440 6.342 ( 0.000 -0.000 -1.871) 1.871 6.669 ( 0.000 -0.000 2.810) 2.810 7.116 ( 0.000 -0.000 0.436) 0.436 7.896 ( 0.000 -0.000 -0.765) 0.765 7.973 ( 0.000 -0.000 -0.193) 0.193 7.994 ( -0.000 0.000 -5.990) 5.990 8.010 ( 0.000 -0.000 -7.782) 7.782 25.460 ( 0.000 -0.000 0.152) 0.152 25.489 ( -0.000 0.000 -0.114) 0.114 ======================= Grid point 206 (63/155) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 0.000 24.539) 24.539 1.047 ( 0.000 0.000 26.872) 26.872 1.754 ( 0.000 0.000 44.563) 44.563 2.453 ( 0.000 0.000 -11.989) 11.989 2.920 ( 0.000 0.000 -19.570) 19.570 3.213 ( 0.000 0.000 8.998) 8.998 4.228 ( 0.000 0.000 -2.132) 2.132 4.276 ( 0.000 0.000 10.902) 10.902 4.424 ( 0.000 0.000 -8.820) 8.820 4.460 ( 0.000 0.000 -14.201) 14.201 4.506 ( 0.000 0.000 -1.355) 1.355 5.383 ( 0.000 0.000 -25.033) 25.033 6.169 ( 0.000 0.000 3.295) 3.295 6.439 ( 0.000 0.000 -2.391) 2.391 6.505 ( 0.000 0.000 1.126) 1.126 6.599 ( 0.000 0.000 -0.839) 0.839 6.620 ( 0.000 0.000 2.916) 2.916 6.696 ( 0.000 0.000 0.767) 0.767 7.702 ( 0.000 0.000 3.314) 3.314 8.012 ( 0.000 0.000 -3.052) 3.052 8.260 ( 0.000 0.000 20.633) 20.633 9.450 ( 0.000 0.000 -8.168) 8.168 25.505 ( 0.000 0.000 0.227) 0.227 25.522 ( 0.000 0.000 -0.128) 0.128 ======================= Grid point 207 (64/155) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 7.122 -3.629 24.949) 26.198 1.184 ( 11.068 -7.993 21.228) 25.239 2.015 ( 15.905 -16.646 36.034) 42.761 2.524 ( 7.436 -1.612 -11.592) 13.867 2.988 ( 2.863 -6.088 -19.109) 20.259 3.234 ( 2.096 -0.914 9.148) 9.429 4.194 ( -5.527 1.511 2.724) 6.344 4.314 ( 0.529 -4.849 1.771) 5.189 4.387 ( -1.980 0.311 -7.342) 7.611 4.491 ( 0.072 -2.008 -9.809) 10.013 4.561 ( 7.336 -0.416 -2.078) 7.636 5.384 ( -0.855 -1.123 -22.691) 22.735 6.154 ( -0.328 1.677 3.186) 3.616 6.377 ( -3.613 7.322 3.753) 8.986 6.414 ( 0.209 4.073 -0.705) 4.138 6.581 ( -5.560 -4.310 -0.340) 7.042 6.660 ( 1.547 -3.441 2.020) 4.279 6.812 ( 7.898 -0.553 -4.270) 8.995 7.708 ( 0.766 -0.005 3.298) 3.386 8.009 ( -0.524 0.250 -2.671) 2.734 8.176 ( -5.938 5.110 20.024) 21.502 9.380 ( -3.974 5.430 -9.656) 11.769 25.505 ( -0.091 -0.085 0.207) 0.242 25.520 ( -0.231 0.083 -0.108) 0.268 ======================= Grid point 208 (65/155) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 11.577 -9.176 16.948) 22.482 1.535 ( 16.100 -11.388 14.127) 24.258 2.563 ( 18.229 -18.145 21.527) 33.540 2.699 ( 11.546 -3.625 -10.677) 16.139 3.147 ( 3.786 -7.092 -17.959) 19.676 3.325 ( 6.405 -5.343 11.879) 14.515 4.053 ( -8.935 2.306 1.528) 9.353 4.287 ( -4.505 0.595 -8.933) 10.022 4.439 ( 5.241 1.680 3.800) 6.688 4.502 ( -4.355 -4.510 -7.554) 9.817 4.719 ( 8.349 -3.949 -2.049) 9.460 5.402 ( 1.063 -1.685 -15.997) 16.120 6.116 ( -0.743 2.342 2.758) 3.694 6.237 ( -2.608 5.072 3.992) 6.962 6.351 ( -0.413 4.750 -0.580) 4.803 6.547 ( -4.478 -1.043 -0.972) 4.699 6.758 ( 2.344 -6.342 -0.004) 6.762 6.896 ( 4.258 1.028 -4.754) 6.464 7.719 ( 0.351 0.380 4.221) 4.252 7.947 ( -6.906 7.133 14.557) 17.620 8.004 ( -2.999 1.306 0.774) 3.361 9.184 ( -7.867 9.612 -11.594) 16.991 25.503 ( -0.160 0.064 0.220) 0.280 25.513 ( -0.370 0.130 -0.062) 0.397 ======================= Grid point 209 (66/155) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 13.481 -13.844 6.416) 20.361 1.953 ( 18.233 -10.745 7.736) 22.533 2.848 ( 8.141 -1.515 -4.908) 9.626 2.981 ( 3.916 -6.575 0.287) 7.658 3.280 ( 5.769 -3.769 -14.374) 15.941 3.644 ( 12.355 -16.517 16.309) 26.295 3.895 ( -4.648 2.569 -1.168) 5.438 4.214 ( -5.371 -0.674 -3.032) 6.204 4.410 ( -1.615 4.955 -4.605) 6.954 4.522 ( 0.456 -1.705 0.094) 1.768 4.877 ( 4.484 -4.672 -1.086) 6.567 5.456 ( 2.644 -0.758 -5.192) 5.875 6.075 ( -0.448 1.792 1.817) 2.591 6.162 ( -0.384 2.426 1.972) 3.150 6.268 ( -1.012 5.124 -0.303) 5.231 6.468 ( -5.448 2.137 -1.148) 5.964 6.882 ( -0.393 -4.698 -1.059) 4.832 6.955 ( 5.145 -3.388 -7.055) 9.366 7.622 ( -6.345 5.889 14.615) 16.986 7.820 ( 0.542 0.563 4.097) 4.170 7.968 ( -1.584 0.600 -1.862) 2.517 8.874 ( -11.729 13.375 -11.808) 21.351 25.499 ( -0.106 0.156 0.197) 0.272 25.506 ( -0.385 0.111 -0.015) 0.401 ======================= Grid point 210 (67/155) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 12.382 -15.875 -1.628) 20.198 2.353 ( 17.713 -6.461 0.983) 18.880 2.861 ( -2.721 5.930 -1.212) 6.636 2.990 ( -6.309 -0.303 -9.203) 11.162 3.437 ( 9.161 -2.374 -5.064) 10.733 3.724 ( -7.333 -1.523 -5.518) 9.302 4.123 ( 6.978 -0.988 7.634) 10.389 4.174 ( 1.181 -9.990 4.019) 10.833 4.300 ( -4.457 0.310 -7.828) 9.013 4.542 ( 3.692 4.450 0.310) 5.790 5.030 ( 5.900 -8.348 6.469) 12.098 5.456 ( -1.529 3.337 6.425) 7.399 6.059 ( 0.940 0.738 0.711) 1.391 6.137 ( -1.800 0.255 0.198) 1.829 6.191 ( 1.841 5.155 -0.079) 5.475 6.327 ( -7.137 3.695 -1.053) 8.106 6.905 ( 0.610 -0.787 -1.207) 1.564 7.030 ( -3.961 -0.961 -4.776) 6.279 7.617 ( 8.391 -7.970 4.850) 12.548 7.852 ( 2.092 -1.029 1.142) 2.596 7.934 ( -1.731 0.795 -1.046) 2.173 8.464 ( -14.662 16.153 -10.194) 24.079 25.497 ( 0.022 0.141 0.136) 0.197 25.500 ( -0.302 0.033 0.027) 0.305 ======================= Grid point 211 (68/155) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 3.696 -12.329 -5.995) 14.199 2.471 ( -3.696 12.329 -5.995) 14.199 2.824 ( -6.487 -3.000 -1.640) 7.333 2.824 ( 6.487 3.000 -1.640) 7.333 3.609 ( -8.578 1.028 -4.412) 9.701 3.609 ( 8.578 -1.028 -4.412) 9.701 4.153 ( -5.376 -9.142 -2.013) 10.795 4.153 ( 5.376 9.142 -2.013) 10.795 4.461 ( 0.518 -10.863 -0.277) 10.879 4.461 ( -0.518 10.863 -0.277) 10.879 5.288 ( 8.126 -9.557 13.130) 18.159 5.288 ( -8.126 9.557 13.130) 18.159 6.087 ( -2.809 -1.870 0.064) 3.375 6.087 ( 2.809 1.870 0.064) 3.375 6.203 ( -5.606 -1.712 -1.228) 5.989 6.203 ( 5.606 1.712 -1.228) 5.989 6.949 ( -4.075 -3.728 -1.556) 5.738 6.949 ( 4.075 3.728 -1.556) 5.738 7.890 ( 0.737 -1.020 -0.299) 1.293 7.890 ( -0.737 1.020 -0.299) 1.293 8.005 ( 12.059 -15.282 -5.756) 20.299 8.005 ( -12.059 15.282 -5.756) 20.299 25.496 ( -0.203 -0.143 0.075) 0.259 25.496 ( 0.203 0.143 0.075) 0.259 ======================= Grid point 218 (69/155) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 15.368 -0.000 19.765) 25.037 1.316 ( 15.932 -0.000 22.806) 27.820 2.234 ( 27.733 -0.000 26.503) 38.360 2.671 ( 12.999 -0.000 -12.616) 18.114 3.007 ( 5.393 -0.000 -17.164) 17.991 3.267 ( 3.497 -0.000 9.378) 10.009 4.195 ( -2.861 0.000 11.671) 12.017 4.204 ( -4.421 0.000 -14.916) 15.557 4.339 ( -4.150 0.000 -4.915) 6.432 4.492 ( 2.357 -0.000 -4.586) 5.156 4.687 ( 9.440 -0.000 -1.589) 9.573 5.377 ( 1.181 -0.000 -20.430) 20.464 6.152 ( -1.542 0.000 3.020) 3.391 6.345 ( -7.645 0.000 2.793) 8.139 6.459 ( -0.839 0.000 1.203) 1.467 6.472 ( -1.743 0.000 0.635) 1.855 6.663 ( 2.144 -0.000 3.099) 3.768 6.909 ( 4.898 -0.000 -4.650) 6.753 7.721 ( 0.846 -0.000 3.220) 3.329 7.999 ( -1.024 0.000 -2.700) 2.888 8.084 ( -11.003 0.000 18.763) 21.751 9.341 ( -6.806 0.000 -13.078) 14.743 25.503 ( -0.119 0.000 0.176) 0.212 25.515 ( -0.412 0.000 -0.089) 0.421 ======================= Grid point 219 (70/155) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 17.262 0.455 16.674) 24.004 1.674 ( 20.301 -8.831 15.155) 26.829 2.710 ( 24.409 -6.584 13.083) 28.466 2.870 ( 13.708 0.712 -13.638) 19.349 3.142 ( 7.148 -5.380 -15.054) 17.512 3.355 ( 6.748 -3.156 11.697) 13.868 4.027 ( -4.757 6.921 -3.875) 9.249 4.198 ( -6.425 -0.695 -5.928) 8.770 4.311 ( -6.328 -7.914 -1.417) 10.232 4.555 ( 6.547 0.909 1.655) 6.813 4.819 ( 7.860 0.119 -2.291) 8.187 5.423 ( 4.083 -0.906 -14.006) 14.617 6.115 ( -2.239 1.078 2.449) 3.489 6.219 ( -6.189 1.385 3.533) 7.260 6.402 ( -1.367 3.534 0.432) 3.814 6.471 ( -3.017 -1.670 1.536) 3.775 6.717 ( 1.709 -3.248 2.152) 4.255 6.959 ( 3.064 0.397 -4.210) 5.222 7.710 ( -4.095 0.687 6.225) 7.483 7.893 ( -8.460 2.791 13.263) 15.977 7.979 ( -1.583 0.167 -2.256) 2.761 9.175 ( -9.454 6.378 -15.273) 19.061 25.501 ( -0.188 -0.002 0.131) 0.229 25.508 ( -0.497 0.025 -0.035) 0.499 ======================= Grid point 220 (71/155) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 17.024 -5.166 8.857) 19.873 2.127 ( 22.356 -9.493 9.026) 25.911 2.980 ( 8.576 1.940 -0.367) 8.800 3.028 ( 6.831 2.259 -11.343) 13.433 3.344 ( 9.421 -5.146 -13.202) 17.016 3.551 ( 2.593 -7.436 9.964) 12.700 3.943 ( 4.623 -0.501 -5.896) 7.509 4.066 ( -12.409 -1.459 0.409) 12.501 4.352 ( 1.966 -2.654 -1.683) 3.707 4.639 ( 7.501 1.876 6.510) 10.107 4.902 ( 3.525 -0.092 -1.894) 4.003 5.493 ( 2.938 0.075 -4.291) 5.201 6.061 ( -3.219 0.275 1.871) 3.734 6.145 ( -3.040 -0.252 1.373) 3.345 6.323 ( -2.103 3.733 0.403) 4.304 6.421 ( -4.460 1.190 3.027) 5.520 6.788 ( -0.799 -4.721 0.578) 4.823 7.019 ( 5.499 -0.099 -6.349) 8.400 7.550 ( -9.808 0.975 12.231) 15.708 7.840 ( 1.419 0.255 3.166) 3.479 7.951 ( -1.628 0.387 -1.689) 2.378 8.882 ( -12.193 11.936 -15.023) 22.733 25.497 ( -0.332 0.000 0.074) 0.340 25.501 ( -0.338 -0.000 0.047) 0.341 ======================= Grid point 221 (72/155) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 14.298 -8.868 1.247) 16.871 2.571 ( 20.748 -6.056 3.132) 21.840 2.912 ( -4.898 9.530 -4.150) 11.491 3.031 ( 3.947 7.931 -6.899) 11.229 3.550 ( 10.202 -1.951 -7.099) 12.581 3.574 ( -6.389 -5.063 -1.478) 8.285 3.896 ( -13.966 -5.836 1.701) 15.231 4.112 ( -0.150 -8.469 -12.758) 15.314 4.439 ( 12.433 6.486 5.119) 14.928 4.724 ( 7.748 5.382 4.785) 10.578 4.990 ( 5.233 -8.154 7.643) 12.341 5.472 ( -2.857 3.808 5.951) 7.621 6.020 ( -4.255 -2.084 1.033) 4.850 6.113 ( -1.798 0.262 0.014) 1.817 6.234 ( -4.537 2.433 -0.110) 5.150 6.320 ( -2.125 3.966 3.120) 5.475 6.823 ( -2.538 -4.180 0.065) 4.891 7.051 ( 1.001 3.172 -3.621) 4.917 7.592 ( 7.318 -11.210 1.974) 13.532 7.872 ( 2.163 -0.584 0.940) 2.430 7.919 ( -1.686 0.693 -0.857) 2.014 8.484 ( -14.215 15.942 -12.942) 24.974 25.492 ( -0.408 -0.128 0.082) 0.435 25.499 ( -0.086 -0.011 0.045) 0.097 ======================= Grid point 222 (73/155) ======================= q-point: (-0.50 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 2.614 -4.195 -3.249) 5.915 2.611 ( -6.135 16.497 -6.081) 18.621 2.801 ( 3.872 3.168 0.787) 5.064 3.048 ( 13.825 3.438 -2.703) 14.501 3.470 ( -10.788 -0.497 0.697) 10.822 3.710 ( 7.187 -1.351 -6.283) 9.641 3.901 ( -4.379 -12.288 -1.586) 13.141 4.148 ( -4.916 -4.597 -10.749) 12.683 4.529 ( 9.989 4.222 2.401) 11.107 4.644 ( -0.542 12.509 3.777) 13.078 5.266 ( 8.387 -9.456 12.329) 17.656 5.292 ( -7.667 8.557 11.196) 16.043 5.994 ( -4.316 -3.306 1.394) 5.612 6.074 ( -4.999 -1.924 -0.413) 5.372 6.157 ( 0.425 1.466 -1.507) 2.145 6.293 ( 3.040 0.747 -0.492) 3.169 6.840 ( -2.724 -3.636 -0.886) 4.629 7.050 ( 4.558 0.646 1.646) 4.889 7.871 ( -2.686 1.341 -0.711) 3.085 7.901 ( 2.264 -2.731 -1.772) 3.965 7.942 ( 0.004 -2.180 -6.973) 7.306 8.080 ( -0.102 4.509 -6.384) 7.816 25.489 ( -0.312 -0.274 0.132) 0.436 25.499 ( 0.078 -0.067 -0.001) 0.103 ======================= Grid point 223 (74/155) ======================= q-point: (-0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -11.103 16.125 -1.604) 19.643 2.301 ( -8.650 14.126 3.041) 16.841 2.869 ( 3.012 0.057 -1.359) 3.305 3.112 ( 2.547 4.188 -8.974) 10.225 3.377 ( -0.943 1.868 -1.665) 2.674 3.828 ( 5.885 -2.648 -4.907) 8.107 3.996 ( -1.665 -1.441 1.899) 2.908 4.157 ( -4.779 -6.992 -3.234) 9.065 4.366 ( -7.566 13.145 6.787) 16.617 4.604 ( 7.147 3.325 0.580) 7.904 5.063 ( -4.729 7.924 6.079) 11.050 5.438 ( 3.100 -2.151 3.302) 5.014 5.993 ( -2.723 -3.855 2.131) 5.179 6.054 ( -3.813 -4.584 0.294) 5.970 6.182 ( 2.302 -0.851 -2.421) 3.448 6.384 ( 6.147 -3.021 -2.554) 7.310 6.848 ( -2.521 -2.933 -1.828) 4.278 7.150 ( 6.794 1.182 1.370) 7.031 7.577 ( -11.924 8.328 1.261) 14.599 7.843 ( -1.569 1.634 1.081) 2.510 7.946 ( 1.468 -0.893 -1.090) 2.035 8.455 ( 14.237 -15.460 -9.502) 23.065 25.491 ( -0.169 -0.396 0.198) 0.474 25.503 ( 0.211 -0.143 -0.041) 0.258 ======================= Grid point 224 (75/155) ======================= q-point: (-0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -8.432 18.727 5.529) 21.269 1.933 ( -10.939 15.912 8.933) 21.275 2.770 ( -8.475 3.802 -4.319) 10.244 3.095 ( 2.589 10.543 5.299) 12.080 3.307 ( -0.055 6.028 -17.896) 18.885 3.656 ( -14.619 16.563 16.865) 27.793 4.027 ( 12.297 -0.022 -0.782) 12.322 4.200 ( -4.121 -7.757 -3.198) 9.348 4.280 ( -0.300 -4.607 -2.738) 5.368 4.634 ( 3.176 3.823 -0.743) 5.026 4.900 ( -4.148 7.597 2.767) 9.087 5.461 ( 1.636 2.281 -8.147) 8.617 6.021 ( -1.554 -4.307 2.534) 5.233 6.087 ( -1.511 -5.536 2.195) 6.143 6.235 ( 1.222 -2.671 -2.302) 3.732 6.521 ( 6.093 -2.547 -3.345) 7.403 6.844 ( -3.567 -2.527 -3.426) 5.554 7.033 ( -4.139 12.674 -5.598) 14.460 7.575 ( 3.536 -10.367 17.141) 20.342 7.809 ( -0.471 0.231 3.426) 3.466 7.978 ( 1.170 -0.926 -1.747) 2.297 8.848 ( 10.361 -13.501 -10.920) 20.221 25.495 ( -0.027 -0.450 0.271) 0.526 25.509 ( 0.278 -0.196 -0.075) 0.348 ======================= Grid point 225 (76/155) ======================= q-point: (-0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -4.224 17.064 14.002) 22.475 1.552 ( -8.638 16.091 14.879) 23.557 2.598 ( -5.708 4.564 -5.240) 8.993 2.739 ( -7.782 28.485 20.837) 36.140 3.235 ( 1.052 6.975 -15.933) 17.424 3.321 ( -5.891 7.774 5.301) 11.102 4.199 ( 9.198 -0.107 0.695) 9.224 4.270 ( -0.255 -6.773 -3.421) 7.592 4.354 ( 1.613 -3.131 -2.371) 4.245 4.581 ( -2.969 3.611 -4.902) 6.774 4.701 ( -5.653 9.120 2.029) 10.921 5.447 ( 2.075 3.331 -16.441) 16.902 6.066 ( -0.735 -4.301 2.935) 5.258 6.168 ( 0.342 -6.830 4.279) 8.067 6.291 ( 0.060 -3.931 -1.743) 4.301 6.626 ( 5.382 -0.346 -2.155) 5.808 6.804 ( -4.953 0.216 -5.922) 7.723 6.834 ( -2.401 6.930 -1.334) 7.454 7.704 ( -0.076 -1.504 5.934) 6.122 7.899 ( 3.203 -9.583 15.473) 18.480 8.012 ( 1.245 -1.840 -0.154) 2.227 9.137 ( 5.173 -10.747 -10.778) 16.075 25.502 ( 0.051 -0.371 0.302) 0.482 25.516 ( 0.211 -0.191 -0.108) 0.305 ======================= Grid point 226 (77/155) ======================= q-point: (-0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -0.000 11.676 21.356) 24.339 1.258 ( -0.000 14.249 20.241) 24.753 2.234 ( -0.000 28.332 33.184) 43.634 2.505 ( -0.000 3.208 -9.539) 10.065 3.093 ( -0.000 10.745 -20.750) 23.367 3.234 ( -0.000 1.630 9.110) 9.255 4.270 ( -0.000 0.813 -1.007) 1.294 4.363 ( -0.000 4.458 8.157) 9.296 4.367 ( 0.000 -4.389 -6.180) 7.579 4.492 ( -0.000 0.190 -4.679) 4.683 4.547 ( -0.000 5.786 -8.705) 10.452 5.421 ( -0.000 2.560 -20.971) 21.127 6.118 ( 0.000 -3.446 3.179) 4.689 6.282 ( 0.000 -8.188 5.597) 9.918 6.351 ( 0.000 -4.405 -1.465) 4.642 6.684 ( -0.000 0.848 0.859) 1.207 6.724 ( -0.000 4.592 0.742) 4.652 6.736 ( -0.000 2.406 -8.233) 8.577 7.703 ( -0.000 0.222 3.532) 3.539 8.002 ( 0.000 -1.721 -0.559) 1.809 8.115 ( 0.000 -8.836 18.588) 20.582 9.310 ( 0.000 -8.305 -9.428) 12.565 25.506 ( 0.000 -0.112 0.251) 0.275 25.520 ( 0.000 -0.146 -0.124) 0.191 ======================= Grid point 229 (78/155) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 20.349 -0.000 11.878) 23.562 1.859 ( 19.345 -0.000 17.370) 25.999 3.000 ( 16.437 -0.000 1.548) 16.510 3.088 ( 13.177 -0.000 -14.825) 19.835 3.200 ( 6.438 -0.000 -8.753) 10.866 3.469 ( 11.941 -0.000 6.837) 13.759 4.002 ( -7.161 0.000 -20.446) 21.664 4.056 ( -14.300 0.000 -2.038) 14.444 4.229 ( 8.188 -0.000 14.993) 17.083 4.671 ( 7.880 -0.000 3.367) 8.569 4.924 ( 5.370 -0.000 -0.652) 5.409 5.491 ( 5.478 -0.000 -9.720) 11.157 6.096 ( -1.436 0.000 0.910) 1.700 6.110 ( -8.472 0.000 4.661) 9.670 6.387 ( -4.704 0.000 2.184) 5.186 6.412 ( -3.260 0.000 1.654) 3.655 6.721 ( 1.586 -0.000 3.471) 3.816 7.016 ( 5.161 -0.000 -4.681) 6.968 7.572 ( -14.176 0.000 11.076) 17.990 7.850 ( 0.102 -0.000 5.022) 5.023 7.957 ( -1.662 0.000 -1.962) 2.572 9.068 ( -11.519 0.000 -17.845) 21.240 25.498 ( -0.190 0.000 0.057) 0.199 25.500 ( -0.595 0.000 0.005) 0.595 ======================= Grid point 230 (79/155) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 18.130 3.315 10.138) 21.035 2.289 ( 19.744 -11.682 11.860) 25.826 3.130 ( 5.214 4.176 -2.913) 7.288 3.209 ( 8.630 4.378 -11.811) 15.270 3.339 ( 3.290 -6.523 -5.124) 8.923 3.606 ( 5.996 3.199 -1.748) 7.018 3.827 ( -16.684 -0.664 -1.811) 16.796 3.941 ( -1.236 -3.534 -16.155) 16.583 4.481 ( 21.085 -3.183 13.783) 25.390 4.765 ( 6.338 1.778 6.887) 9.528 4.967 ( 2.527 2.069 0.708) 3.342 5.552 ( 3.235 1.953 -2.557) 4.563 5.980 ( -7.767 -0.445 4.157) 8.821 6.095 ( -1.452 -1.539 -0.317) 2.140 6.291 ( -6.322 1.247 2.200) 6.809 6.353 ( -5.508 -0.747 2.724) 6.190 6.748 ( 0.787 -0.980 3.507) 3.725 7.118 ( 7.266 1.108 -6.194) 9.612 7.382 ( -9.461 -3.327 8.196) 12.952 7.868 ( 1.964 0.141 2.238) 2.980 7.931 ( -1.615 0.154 -1.464) 2.185 8.831 ( -13.670 6.951 -17.622) 23.361 25.491 ( -0.543 0.032 0.066) 0.548 25.496 ( -0.224 -0.117 0.004) 0.253 ======================= Grid point 231 (80/155) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 14.166 -1.141 4.124) 14.798 2.723 ( 15.347 -10.344 9.184) 20.660 3.035 ( -1.022 12.261 -6.260) 13.805 3.224 ( 4.565 7.723 -3.877) 9.774 3.408 ( -5.956 -4.507 -1.287) 7.580 3.609 ( -11.855 -4.691 -1.125) 12.798 3.677 ( 7.019 -0.478 -6.289) 9.436 4.019 ( 0.553 -5.311 -15.534) 16.426 4.709 ( 7.626 7.257 6.810) 12.537 4.898 ( 6.600 4.278 5.482) 9.587 5.004 ( 13.462 -5.776 9.060) 17.224 5.503 ( -2.047 6.376 5.632) 8.750 5.902 ( -6.194 -2.912 2.854) 7.416 6.058 ( -6.326 -0.365 1.806) 6.589 6.198 ( -2.694 1.095 -0.613) 2.972 6.290 ( -4.362 -1.675 1.677) 4.964 6.768 ( -0.016 -0.964 3.527) 3.657 7.096 ( -1.313 2.896 0.554) 3.228 7.542 ( 10.367 -13.027 -4.865) 17.345 7.892 ( 0.188 0.217 -0.394) 0.487 7.909 ( 0.238 0.109 0.136) 0.295 8.477 ( -14.943 12.399 -15.312) 24.729 25.484 ( -0.472 -0.112 0.123) 0.501 25.495 ( -0.139 -0.165 -0.040) 0.219 ======================= Grid point 232 (81/155) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 2.138 2.090 1.394) 3.299 2.777 ( -2.891 16.804 -2.585) 17.246 2.933 ( 4.059 2.912 0.876) 5.072 3.241 ( -2.770 4.455 -8.234) 9.763 3.295 ( 1.218 -6.747 9.742) 11.913 3.666 ( -0.054 -10.341 -0.161) 10.342 3.798 ( 3.159 -3.104 -9.192) 10.204 4.087 ( 3.524 -0.940 -11.496) 12.060 4.690 ( 2.258 3.478 6.359) 7.591 4.784 ( -3.251 11.688 7.286) 14.151 5.279 ( -0.362 3.979 9.037) 9.881 5.382 ( 10.507 2.282 5.789) 12.212 5.875 ( -4.190 -3.980 2.500) 6.296 5.971 ( -5.428 -1.304 1.846) 5.880 6.174 ( 0.178 0.015 -2.967) 2.973 6.293 ( -0.114 -3.862 -0.260) 3.872 6.776 ( -1.086 -1.336 3.099) 3.545 7.095 ( 2.781 -1.624 4.069) 5.189 7.848 ( -4.333 2.806 -3.506) 6.240 7.878 ( 4.777 -6.842 -6.643) 10.666 7.946 ( 1.010 0.272 -3.984) 4.119 8.116 ( -3.195 3.587 -8.082) 9.402 25.480 ( -0.349 -0.287 0.173) 0.483 25.497 ( -0.025 -0.240 -0.080) 0.255 ======================= Grid point 233 (82/155) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -6.474 12.352 5.013) 14.819 2.448 ( -5.553 20.101 0.710) 20.866 2.870 ( -7.463 3.225 -0.384) 8.139 3.204 ( 7.584 0.573 -8.183) 11.172 3.448 ( 5.107 0.419 1.331) 5.294 3.812 ( 3.022 -5.801 -0.784) 6.587 3.864 ( -5.148 -10.670 -7.930) 14.256 4.182 ( 9.916 1.842 -3.857) 10.798 4.437 ( -11.624 19.774 13.325) 26.527 4.683 ( -1.303 -0.338 5.223) 5.394 5.134 ( -0.597 7.903 7.334) 10.798 5.535 ( 9.159 2.985 -3.906) 10.395 5.888 ( -2.696 -4.628 2.828) 6.057 5.944 ( -2.863 -3.554 1.172) 4.711 6.188 ( 0.316 -1.013 -3.951) 4.090 6.402 ( 4.570 -5.999 -2.306) 7.886 6.772 ( -2.607 -1.815 1.763) 3.633 7.214 ( 5.418 -5.274 8.813) 11.612 7.541 ( -12.937 13.314 -8.008) 20.218 7.852 ( -1.053 2.140 0.765) 2.505 7.951 ( 0.982 -0.955 -1.018) 1.707 8.422 ( 11.034 -15.904 -10.255) 21.906 25.482 ( -0.202 -0.456 0.227) 0.548 25.502 ( 0.078 -0.316 -0.110) 0.343 ======================= Grid point 234 (83/155) ======================= q-point: (-0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -3.139 16.975 8.923) 19.433 2.061 ( -6.209 20.901 5.720) 22.541 2.706 ( -6.395 3.378 -2.080) 7.525 3.307 ( 7.932 4.817 2.641) 9.649 3.432 ( 2.150 7.375 -19.027) 20.519 3.762 ( -5.982 22.363 13.204) 26.651 3.968 ( -4.233 -13.366 -2.309) 14.209 4.098 ( -3.208 -3.562 4.072) 6.290 4.323 ( 10.762 1.128 -1.007) 10.868 4.637 ( -6.081 -0.226 1.619) 6.296 5.005 ( 0.155 10.878 7.027) 12.951 5.577 ( 5.155 5.644 -11.563) 13.861 5.925 ( -1.614 -5.167 3.022) 6.200 5.985 ( -1.023 -5.772 1.973) 6.185 6.210 ( -0.218 -1.921 -3.631) 4.113 6.563 ( 5.798 -4.899 -4.802) 8.982 6.747 ( -4.436 -1.910 -0.401) 4.846 7.155 ( -4.662 13.694 -6.606) 15.903 7.451 ( 1.856 -11.724 17.452) 21.106 7.815 ( -0.340 1.453 2.336) 2.772 7.976 ( 0.523 -1.051 -1.566) 1.957 8.773 ( 6.098 -14.701 -11.484) 19.627 25.487 ( -0.067 -0.574 0.287) 0.645 25.508 ( 0.108 -0.350 -0.127) 0.388 ======================= Grid point 235 (84/155) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -0.000 21.711 8.894) 23.462 1.719 ( -0.000 16.481 14.236) 21.778 2.607 ( -0.000 3.562 -4.365) 5.634 3.156 ( -0.000 32.569 15.516) 36.076 3.314 ( -0.000 3.978 8.991) 9.832 3.413 ( -0.000 10.726 -20.296) 22.956 4.116 ( 0.000 -11.096 -1.855) 11.250 4.200 ( 0.000 -7.741 -0.608) 7.765 4.431 ( -0.000 1.323 2.921) 3.206 4.537 ( -0.000 1.432 -5.633) 5.812 4.831 ( -0.000 12.578 6.020) 13.944 5.532 ( -0.000 5.371 -15.331) 16.245 5.989 ( 0.000 -5.238 3.130) 6.102 6.070 ( 0.000 -6.837 3.263) 7.576 6.242 ( 0.000 -2.927 -2.648) 3.947 6.690 ( -0.000 0.252 1.869) 1.886 6.708 ( 0.000 -4.240 -9.704) 10.590 6.946 ( -0.000 10.648 -3.268) 11.139 7.637 ( 0.000 -9.721 15.316) 18.140 7.815 ( 0.000 -2.918 7.534) 8.079 7.997 ( 0.000 -1.336 -1.586) 2.074 9.013 ( 0.000 -12.494 -11.521) 16.995 25.495 ( 0.000 -0.570 0.326) 0.656 25.514 ( 0.000 -0.300 -0.129) 0.327 ======================= Grid point 240 (85/155) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 15.235 -0.000 9.352) 17.877 2.402 ( 16.710 -0.000 11.323) 20.185 3.224 ( 1.998 -0.000 -2.149) 2.934 3.297 ( 0.650 -0.000 -1.183) 1.350 3.372 ( 3.385 -0.000 -9.084) 9.694 3.582 ( -13.267 0.000 -4.820) 14.115 3.717 ( 4.456 -0.000 -3.776) 5.840 3.862 ( -2.267 0.000 -13.565) 13.754 4.852 ( 29.736 -0.000 9.975) 31.365 4.854 ( 2.692 -0.000 9.310) 9.691 5.013 ( 1.222 -0.000 3.622) 3.823 5.628 ( 3.582 -0.000 0.713) 3.652 5.844 ( -8.513 0.000 5.806) 10.304 6.037 ( -6.139 0.000 1.100) 6.237 6.214 ( -3.633 0.000 -0.163) 3.636 6.250 ( -7.054 0.000 1.331) 7.178 6.761 ( 1.218 -0.000 5.492) 5.625 7.195 ( -8.468 0.000 5.352) 10.018 7.290 ( 12.235 -0.000 -8.904) 15.132 7.899 ( 2.003 -0.000 1.423) 2.457 7.909 ( -1.529 0.000 -1.287) 1.998 8.666 ( -15.525 0.000 -17.709) 23.551 25.482 ( -0.551 0.000 0.129) 0.565 25.492 ( -0.189 0.000 -0.072) 0.202 ======================= Grid point 241 (86/155) ======================= q-point: ( 0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 9.539 4.814 6.869) 12.702 2.753 ( 10.957 -11.204 9.055) 18.099 3.176 ( -1.281 7.141 -2.203) 7.583 3.235 ( -13.584 1.337 1.832) 13.772 3.314 ( -1.533 -0.982 -4.165) 4.546 3.517 ( 5.476 3.955 -6.194) 9.164 3.770 ( 5.081 0.654 -5.771) 7.717 3.943 ( 2.685 -8.962 -8.246) 12.470 4.813 ( -3.961 3.965 12.609) 13.798 4.990 ( -1.015 2.882 5.587) 6.368 5.286 ( 24.882 0.132 3.357) 25.108 5.605 ( 1.818 8.104 5.699) 10.073 5.779 ( -3.596 -2.810 4.278) 6.255 5.931 ( -7.605 -1.567 3.449) 8.496 6.163 ( -5.245 -1.811 0.670) 5.589 6.193 ( -1.454 -1.196 -3.784) 4.227 6.771 ( 0.227 0.336 6.503) 6.516 7.099 ( -1.744 1.371 1.779) 2.844 7.544 ( 11.797 -9.319 -10.143) 18.136 7.883 ( -1.472 0.526 -1.292) 2.028 7.929 ( 1.749 -0.232 0.465) 1.825 8.381 ( -16.250 6.271 -15.488) 23.308 25.475 ( -0.439 -0.063 0.178) 0.478 25.491 ( -0.148 -0.151 -0.118) 0.242 ======================= Grid point 242 (87/155) ======================= q-point: (-0.50 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -1.096 5.245 6.083) 8.106 2.944 ( -5.607 1.800 2.123) 6.260 2.998 ( -0.931 14.488 -3.602) 14.958 3.096 ( 0.479 -8.178 5.239) 9.724 3.341 ( 3.108 -3.390 -4.371) 6.345 3.595 ( 4.587 -2.000 -1.965) 5.376 3.811 ( 1.726 1.246 -5.862) 6.237 4.137 ( 7.347 -5.873 -2.452) 9.721 4.670 ( -8.544 0.947 12.963) 15.554 4.903 ( -1.472 7.583 6.190) 9.899 5.371 ( -0.940 10.540 7.525) 12.985 5.631 ( 12.632 3.861 -1.483) 13.292 5.780 ( -1.063 -2.078 3.166) 3.933 5.894 ( -1.308 -1.272 3.264) 3.739 6.158 ( -0.390 -1.987 -2.367) 3.115 6.212 ( 0.091 -5.206 -1.514) 5.423 6.759 ( -0.935 0.485 5.788) 5.883 7.104 ( 1.971 -1.458 2.947) 3.833 7.825 ( -3.145 1.447 -8.898) 9.548 7.850 ( 4.153 -6.381 -5.493) 9.388 7.960 ( 0.027 0.419 -2.690) 2.723 8.081 ( -5.847 0.980 -8.219) 10.134 25.472 ( -0.292 -0.204 0.210) 0.414 25.492 ( -0.070 -0.289 -0.146) 0.331 ======================= Grid point 243 (88/155) ======================= q-point: (-0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -4.070 9.360 7.675) 12.770 2.702 ( -1.503 21.732 0.268) 21.785 2.789 ( -7.059 2.516 0.740) 7.530 3.318 ( 9.844 -5.780 -4.652) 12.327 3.470 ( 2.834 -6.367 0.253) 6.974 3.638 ( -6.348 -4.558 -12.203) 14.491 3.822 ( 3.514 -0.359 4.976) 6.103 4.306 ( 7.078 -2.260 2.663) 7.893 4.546 ( -8.647 1.222 8.683) 12.315 4.681 ( -2.135 17.837 8.424) 19.841 5.239 ( 0.480 5.795 8.461) 10.267 5.726 ( 6.554 2.098 -4.502) 8.224 5.801 ( -0.798 -2.111 1.637) 2.788 5.884 ( -0.789 0.042 0.255) 0.830 6.168 ( -0.657 -1.122 -5.124) 5.286 6.353 ( 3.536 -7.862 -0.507) 8.635 6.733 ( -1.414 0.572 4.473) 4.726 7.187 ( 2.287 -5.284 7.815) 9.707 7.569 ( -8.783 12.706 -11.441) 19.222 7.867 ( -0.760 1.673 0.348) 1.870 7.949 ( 0.512 -0.825 -0.945) 1.355 8.314 ( 5.602 -16.548 -10.696) 20.485 25.473 ( -0.136 -0.378 0.238) 0.467 25.497 ( -0.001 -0.392 -0.161) 0.424 ======================= Grid point 244 (89/155) ======================= q-point: (-0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( -0.000 12.482 9.679) 15.794 2.354 ( -0.000 24.117 2.443) 24.240 2.699 ( -0.000 2.758 -0.185) 2.764 3.436 ( -0.000 2.941 5.320) 6.079 3.510 ( -0.000 2.833 -25.951) 26.105 3.713 ( 0.000 -16.081 -0.163) 16.082 3.931 ( 0.000 -8.715 4.365) 9.747 4.154 ( -0.000 28.386 12.804) 31.140 4.485 ( -0.000 3.589 9.458) 10.116 4.517 ( 0.000 -2.941 -1.907) 3.506 5.155 ( -0.000 8.291 8.328) 11.751 5.721 ( -0.000 7.063 -11.843) 13.790 5.837 ( 0.000 -5.099 3.438) 6.150 5.904 ( 0.000 -3.950 1.504) 4.226 6.181 ( 0.000 -1.531 -4.656) 4.901 6.505 ( 0.000 -8.985 -4.344) 9.980 6.707 ( -0.000 0.935 3.555) 3.676 7.310 ( -0.000 13.742 -8.552) 16.186 7.311 ( 0.000 -9.302 13.808) 16.649 7.837 ( -0.000 1.824 1.551) 2.394 7.966 ( 0.000 -0.944 -1.309) 1.614 8.597 ( 0.000 -16.369 -11.607) 20.067 25.478 ( 0.000 -0.526 0.268) 0.591 25.503 ( 0.000 -0.426 -0.157) 0.454 ======================= Grid point 251 (90/155) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -1.502 0.000 9.157) 9.279 2.818 ( 10.912 -0.000 4.540) 11.819 3.014 ( -14.070 0.000 2.237) 14.246 3.215 ( 1.016 -0.000 -2.875) 3.049 3.315 ( 0.047 -0.000 -4.056) 4.057 3.705 ( 9.158 -0.000 -5.131) 10.498 3.831 ( 1.413 -0.000 -5.691) 5.864 3.923 ( 9.501 -0.000 3.121) 10.000 4.712 ( -12.941 0.000 15.699) 20.345 4.952 ( -5.833 0.000 8.346) 10.182 5.564 ( 8.005 -0.000 0.038) 8.005 5.722 ( 2.782 -0.000 5.410) 6.084 5.819 ( 11.974 -0.000 2.423) 12.216 5.828 ( -3.629 0.000 2.172) 4.229 6.065 ( -1.561 0.000 1.700) 2.308 6.172 ( -1.439 0.000 -5.631) 5.812 6.770 ( -0.735 0.000 7.133) 7.171 7.101 ( 0.784 -0.000 0.903) 1.195 7.631 ( 9.245 -0.000 -12.135) 15.255 7.867 ( -1.432 0.000 -2.232) 2.651 7.949 ( 1.217 -0.000 0.085) 1.220 8.183 ( -15.763 0.000 -13.149) 20.527 25.469 ( -0.321 0.000 0.224) 0.391 25.488 ( -0.114 0.000 -0.170) 0.205 ======================= Grid point 252 (91/155) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( -3.248 4.057 7.901) 9.457 2.838 ( -7.780 0.924 1.847) 8.050 3.016 ( 5.797 -8.592 2.401) 10.639 3.201 ( 1.305 9.354 -2.661) 9.812 3.303 ( -0.138 -2.866 -3.912) 4.852 3.703 ( 1.428 6.093 -8.150) 10.276 3.916 ( 9.362 3.855 6.081) 11.810 4.143 ( 8.122 -8.031 4.079) 12.129 4.487 ( -15.313 -1.111 14.104) 20.848 4.883 ( -4.504 -2.905 8.190) 9.788 5.563 ( 3.169 12.096 4.418) 13.262 5.700 ( -1.546 1.378 4.169) 4.655 5.800 ( 0.328 0.070 3.210) 3.228 5.913 ( 0.701 -1.797 -2.525) 3.177 6.148 ( -0.453 -0.086 -5.744) 5.763 6.205 ( 9.863 -2.314 -0.159) 10.132 6.754 ( -0.750 0.537 6.189) 6.258 7.118 ( 1.348 -0.143 1.452) 1.986 7.792 ( 1.348 -3.611 -13.166) 13.719 7.823 ( -1.597 -0.235 -6.817) 7.006 7.957 ( -2.539 1.334 -1.767) 3.369 7.993 ( -3.157 -2.231 -4.229) 5.730 25.466 ( -0.163 -0.094 0.243) 0.307 25.488 ( -0.054 -0.193 -0.190) 0.276 ======================= Grid point 253 (92/155) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -0.000 6.793 7.740) 10.298 2.762 ( -0.000 1.553 1.669) 2.280 2.992 ( -0.000 18.797 -0.988) 18.823 3.230 ( 0.000 -13.910 1.155) 13.958 3.387 ( 0.000 -7.001 -3.377) 7.772 3.622 ( -0.000 5.767 -14.530) 15.633 3.903 ( -0.000 6.424 12.123) 13.720 4.347 ( 0.000 -4.057 11.578) 12.268 4.376 ( 0.000 -6.720 2.920) 7.327 4.869 ( -0.000 4.879 7.023) 8.552 5.361 ( -0.000 13.562 8.064) 15.778 5.714 ( 0.000 -3.211 3.844) 5.009 5.810 ( 0.000 -0.289 2.777) 2.792 5.919 ( -0.000 1.997 -5.722) 6.061 6.148 ( 0.000 -0.772 -6.215) 6.263 6.313 ( 0.000 -2.719 -0.449) 2.755 6.737 ( -0.000 0.970 5.304) 5.392 7.147 ( 0.000 -2.494 3.917) 4.643 7.657 ( -0.000 9.377 -12.552) 15.668 7.874 ( 0.000 -0.070 -0.833) 0.836 7.942 ( 0.000 -0.837 -1.069) 1.357 8.126 ( 0.000 -14.339 -9.523) 17.213 25.467 ( 0.000 -0.231 0.243) 0.336 25.491 ( 0.000 -0.341 -0.186) 0.389 ======================= Grid point 263 (93/155) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 0.000 -0.000 7.960) 7.960 2.783 ( 0.000 -0.000 2.126) 2.126 2.997 ( 0.000 -0.000 1.339) 1.339 3.269 ( 0.000 -0.000 -3.613) 3.613 3.295 ( 0.000 -0.000 -3.982) 3.982 3.752 ( -0.000 0.000 -7.141) 7.141 4.125 ( -0.000 0.000 6.671) 6.671 4.166 ( 0.000 -0.000 9.706) 9.706 4.254 ( 0.000 -0.000 13.068) 13.068 4.801 ( 0.000 -0.000 9.098) 9.098 5.666 ( 0.000 -0.000 4.012) 4.012 5.769 ( 0.000 -0.000 6.688) 6.688 5.803 ( -0.000 0.000 2.927) 2.927 5.837 ( 0.000 -0.000 -2.763) 2.763 6.137 ( 0.000 -0.000 -6.817) 6.817 6.301 ( 0.000 -0.000 -2.229) 2.229 6.752 ( 0.000 -0.000 6.053) 6.053 7.130 ( 0.000 -0.000 1.106) 1.106 7.780 ( 0.000 -0.000 -11.611) 11.611 7.798 ( 0.000 -0.000 -13.964) 13.964 7.928 ( 0.000 -0.000 -0.207) 0.207 7.967 ( -0.000 0.000 -0.386) 0.386 25.464 ( 0.000 -0.000 0.258) 0.258 25.486 ( -0.000 0.000 -0.206) 0.206 ======================= Grid point 309 (94/155) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 21.520) 21.520 1.556 ( 0.000 0.000 26.007) 26.007 2.184 ( 0.000 0.000 -15.798) 15.798 2.458 ( 0.000 0.000 -7.141) 7.141 2.650 ( 0.000 0.000 27.193) 27.193 3.432 ( 0.000 0.000 13.674) 13.674 4.039 ( 0.000 0.000 -15.275) 15.275 4.051 ( 0.000 0.000 -28.672) 28.672 4.375 ( 0.000 0.000 1.772) 1.772 4.471 ( 0.000 0.000 -2.194) 2.194 4.484 ( 0.000 0.000 10.768) 10.768 4.969 ( 0.000 0.000 -17.299) 17.299 6.240 ( 0.000 0.000 3.924) 3.924 6.385 ( 0.000 0.000 -3.279) 3.279 6.529 ( 0.000 0.000 1.317) 1.317 6.580 ( 0.000 0.000 -1.177) 1.177 6.671 ( 0.000 0.000 2.193) 2.193 6.707 ( 0.000 0.000 0.221) 0.221 7.776 ( 0.000 0.000 4.244) 4.244 7.943 ( 0.000 0.000 -4.044) 4.044 8.646 ( 0.000 0.000 19.125) 19.125 9.254 ( 0.000 0.000 -12.169) 12.169 25.509 ( 0.000 0.000 0.268) 0.268 25.519 ( 0.000 0.000 -0.198) 0.198 ======================= Grid point 310 (95/155) ======================= q-point: ( 0.10 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 7.032 -5.576 20.652) 22.517 1.626 ( 6.734 -2.102 25.369) 26.332 2.263 ( 6.890 -2.866 -15.387) 17.101 2.543 ( 5.493 -5.534 -13.648) 15.718 2.759 ( 4.358 -10.009 27.285) 29.388 3.468 ( 3.764 -1.796 15.042) 15.609 3.931 ( -9.066 -1.115 -23.038) 24.783 4.174 ( 5.862 -4.370 -18.480) 19.873 4.374 ( 0.156 2.718 3.375) 4.336 4.457 ( 0.888 0.161 2.300) 2.470 4.564 ( 5.037 -4.177 4.609) 8.003 4.999 ( 0.475 -3.940 -16.676) 17.141 6.223 ( -0.495 1.830 3.801) 4.248 6.360 ( -0.952 2.625 -2.855) 3.994 6.460 ( -2.042 5.299 3.110) 6.475 6.558 ( -3.700 -1.056 -1.895) 4.289 6.700 ( 1.995 -1.565 1.965) 3.208 6.760 ( 5.051 -0.150 -1.665) 5.320 7.780 ( 0.531 -0.000 4.116) 4.150 7.943 ( -0.193 0.017 -3.949) 3.954 8.555 ( -6.762 5.295 18.913) 20.772 9.167 ( -6.020 5.488 -12.640) 15.038 25.509 ( -0.113 -0.053 0.224) 0.256 25.517 ( -0.192 0.057 -0.165) 0.260 ======================= Grid point 311 (96/155) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 7.116 -4.268 23.640) 25.054 1.828 ( 11.893 -7.016 16.344) 21.396 2.438 ( 9.439 -4.002 -14.515) 17.770 2.736 ( 7.670 -5.779 -21.811) 23.831 3.000 ( 3.852 -11.775 20.038) 23.558 3.635 ( 10.060 -8.812 18.737) 23.020 3.815 ( -8.924 -1.763 -19.582) 21.592 4.305 ( -1.591 4.034 5.464) 6.975 4.317 ( -0.820 -7.898 -12.112) 14.483 4.472 ( 6.294 5.125 -1.205) 8.206 4.732 ( 5.233 -7.408 4.214) 10.001 5.108 ( 4.888 -6.277 -14.146) 16.229 6.177 ( -1.180 2.569 3.430) 4.445 6.280 ( -3.264 3.551 -0.389) 4.838 6.359 ( -0.354 6.087 2.338) 6.530 6.502 ( -3.332 1.609 -3.543) 5.123 6.765 ( 2.284 -2.913 0.820) 3.791 6.828 ( 3.850 0.316 -2.526) 4.616 7.792 ( 0.786 -0.264 3.732) 3.823 7.935 ( -0.520 0.248 -3.399) 3.447 8.314 ( -11.299 8.744 18.327) 23.238 8.939 ( -10.118 9.098 -13.909) 19.458 25.507 ( -0.205 0.040 0.168) 0.269 25.512 ( -0.309 0.112 -0.096) 0.343 ======================= Grid point 312 (97/155) ======================= q-point: ( 0.30 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 7.614 -5.970 16.733) 19.329 2.123 ( 12.872 -7.306 9.666) 17.678 2.636 ( 8.423 -4.418 -12.392) 15.621 2.859 ( 1.677 0.420 -21.189) 21.260 3.184 ( 4.214 -7.876 10.321) 13.649 3.716 ( -7.540 -1.353 -13.023) 15.109 3.982 ( 7.580 -15.874 13.845) 22.386 4.242 ( 4.665 6.686 5.032) 9.580 4.315 ( -9.324 -4.069 -3.617) 10.797 4.520 ( 6.512 3.152 -2.858) 7.779 4.926 ( 6.819 -8.796 6.751) 13.017 5.318 ( 9.192 -7.137 -9.305) 14.900 6.124 ( -1.343 1.982 3.019) 3.853 6.192 ( -2.202 2.383 0.785) 3.339 6.267 ( 0.066 6.527 0.681) 6.563 6.412 ( -3.152 4.365 -4.635) 7.104 6.847 ( 1.119 -4.723 -2.572) 5.493 6.861 ( 1.825 0.734 -2.038) 2.832 7.804 ( -0.232 -0.139 4.439) 4.447 7.923 ( -0.596 0.387 -2.288) 2.396 8.017 ( -10.157 8.058 15.234) 20.004 8.620 ( -12.714 11.597 -14.421) 22.452 25.503 ( -0.191 0.123 0.130) 0.262 25.505 ( -0.312 0.122 -0.035) 0.337 ======================= Grid point 313 (98/155) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 7.650 -8.171 5.410) 12.432 2.371 ( 8.800 -2.180 0.133) 9.067 2.783 ( 4.030 -1.734 -6.960) 8.227 2.804 ( -3.279 1.759 -9.106) 9.837 3.370 ( 6.711 -5.752 0.834) 8.878 3.620 ( -6.191 0.439 -6.762) 9.179 4.144 ( -1.581 -2.018 -0.939) 2.730 4.201 ( -6.671 -0.163 -2.074) 6.988 4.330 ( 4.975 -4.657 8.225) 10.682 4.533 ( 2.129 4.482 -2.154) 5.410 5.226 ( 12.280 -12.499 12.697) 21.639 5.525 ( 5.608 -4.306 0.226) 7.074 6.089 ( -0.688 0.650 2.501) 2.674 6.145 ( -1.206 1.480 0.675) 2.024 6.185 ( 1.264 5.438 -0.560) 5.611 6.283 ( -4.082 5.865 -3.796) 8.092 6.871 ( 1.960 1.292 -2.145) 3.180 6.909 ( -3.105 -4.843 -5.805) 8.173 7.763 ( -1.128 0.081 8.963) 9.034 7.884 ( 0.285 0.854 2.748) 2.891 7.910 ( -1.057 0.112 -1.413) 1.768 8.248 ( -13.374 12.577 -11.927) 21.893 25.499 ( -0.078 0.110 0.089) 0.162 25.500 ( -0.217 0.064 0.008) 0.227 ======================= Grid point 314 (99/155) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 2.176 -7.420 -4.810) 9.107 2.361 ( -2.176 7.420 -4.810) 9.107 2.797 ( -2.886 -2.582 -0.817) 3.958 2.797 ( 2.886 2.582 -0.817) 3.958 3.520 ( -4.392 1.733 -4.381) 6.441 3.520 ( 4.392 -1.733 -4.381) 6.441 4.138 ( -5.296 -4.198 0.536) 6.780 4.138 ( 5.296 4.198 0.536) 6.780 4.457 ( -1.847 -6.843 -0.418) 7.100 4.457 ( 1.847 6.843 -0.418) 7.100 5.529 ( 5.647 -5.969 10.761) 13.539 5.529 ( -5.647 5.969 10.761) 13.539 6.096 ( -0.885 -2.659 0.924) 2.950 6.096 ( 0.885 2.659 0.924) 2.950 6.173 ( -4.247 -3.045 -1.757) 5.513 6.173 ( 4.247 3.045 -1.757) 5.513 6.893 ( -4.874 -3.204 -3.717) 6.917 6.893 ( 4.874 3.204 -3.717) 6.917 7.877 ( 4.404 -3.637 -1.329) 5.864 7.877 ( -4.404 3.637 -1.329) 5.864 7.920 ( 2.961 -5.721 -2.394) 6.873 7.920 ( -2.961 5.721 -2.394) 6.873 25.498 ( -0.113 -0.097 0.047) 0.156 25.498 ( 0.113 0.097 0.047) 0.156 ======================= Grid point 321 (100/155) ======================= q-point: ( 0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 11.792 -0.000 20.220) 23.407 1.766 ( 12.810 -0.000 23.533) 26.794 2.393 ( 12.234 -0.000 -16.032) 20.167 2.619 ( 10.032 -0.000 -15.109) 18.136 2.786 ( 8.751 -0.000 22.512) 24.153 3.520 ( 5.470 -0.000 16.486) 17.370 3.797 ( -8.268 0.000 -24.507) 25.864 4.180 ( -0.288 0.000 -13.208) 13.211 4.411 ( -1.144 0.000 10.690) 10.751 4.485 ( 6.968 -0.000 2.666) 7.460 4.650 ( 8.489 -0.000 -1.840) 8.686 4.998 ( 3.868 -0.000 -18.169) 18.576 6.216 ( -2.112 0.000 3.581) 4.157 6.340 ( -4.361 0.000 -2.146) 4.860 6.484 ( -1.883 0.000 0.681) 2.002 6.490 ( -1.948 0.000 1.122) 2.248 6.724 ( 2.567 -0.000 3.057) 3.992 6.834 ( 4.498 -0.000 -3.239) 5.543 7.789 ( 0.664 -0.000 3.820) 3.877 7.938 ( -0.493 0.000 -3.587) 3.621 8.447 ( -12.665 0.000 18.547) 22.458 9.081 ( -10.606 0.000 -14.311) 17.813 25.506 ( -0.190 0.000 0.201) 0.277 25.513 ( -0.353 0.000 -0.135) 0.378 ======================= Grid point 322 (101/155) ======================= q-point: ( 0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 12.167 0.019 19.782) 23.225 1.990 ( 16.439 -1.988 17.716) 24.250 2.583 ( 12.966 0.228 -15.520) 20.225 2.808 ( 10.242 -3.099 -19.381) 22.139 2.977 ( 9.344 -5.436 14.885) 18.396 3.644 ( 5.758 -5.614 16.603) 18.448 3.690 ( -6.220 -0.497 -21.233) 22.131 4.151 ( -7.654 -3.539 -7.518) 11.298 4.396 ( 4.538 3.426 10.333) 11.794 4.623 ( 8.672 -0.826 3.758) 9.488 4.770 ( 7.861 0.023 -1.968) 8.104 5.128 ( 8.650 -4.816 -16.044) 18.853 6.168 ( -3.155 0.971 2.927) 4.412 6.249 ( -5.602 1.369 -0.270) 5.773 6.420 ( -1.282 3.777 1.419) 4.233 6.479 ( -1.808 0.002 -0.688) 1.935 6.768 ( 2.069 -1.025 2.879) 3.690 6.884 ( 2.840 0.439 -3.469) 4.505 7.796 ( -0.230 -0.178 3.707) 3.719 7.927 ( -0.896 0.064 -3.044) 3.174 8.205 ( -15.063 3.861 17.578) 23.469 8.869 ( -12.850 4.942 -16.498) 21.488 25.503 ( -0.271 -0.013 0.132) 0.302 25.507 ( -0.427 0.002 -0.067) 0.432 ======================= Grid point 323 (102/155) ======================= q-point: ( 0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 11.662 0.182 15.552) 19.439 2.296 ( 18.499 -3.141 8.256) 20.500 2.757 ( 10.799 0.933 -12.677) 16.679 2.927 ( 4.623 2.910 -13.896) 14.931 3.190 ( 9.212 -5.892 3.749) 11.560 3.623 ( -4.246 -0.205 -10.611) 11.431 3.813 ( -1.129 -11.205 4.981) 12.314 4.053 ( -13.593 -4.979 -3.422) 14.875 4.474 ( 13.195 5.049 10.239) 17.448 4.727 ( 9.249 5.430 0.073) 10.726 4.918 ( 7.385 -6.796 6.123) 11.756 5.350 ( 8.752 -6.368 -10.275) 14.924 6.105 ( -3.376 0.752 2.541) 4.292 6.162 ( -4.053 0.229 0.219) 4.065 6.335 ( -2.191 4.496 1.139) 5.129 6.434 ( -1.973 2.452 -1.873) 3.662 6.806 ( 0.603 -1.361 1.663) 2.232 6.917 ( 3.490 0.908 -4.077) 5.443 7.763 ( -6.284 -0.358 7.943) 10.135 7.911 ( -1.301 0.025 -2.236) 2.587 7.959 ( -7.080 3.567 10.735) 13.345 8.569 ( -13.905 8.944 -17.127) 23.805 25.499 ( -0.368 -0.019 0.103) 0.383 25.502 ( -0.323 -0.022 -0.027) 0.324 ======================= Grid point 324 (103/155) ======================= q-point: ( 0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 10.385 -1.766 6.797) 12.537 2.555 ( 12.276 3.717 -5.845) 14.095 2.818 ( 3.876 3.862 -2.419) 5.983 2.951 ( 9.235 6.342 -3.549) 11.751 3.410 ( 8.978 -5.145 -3.603) 10.957 3.554 ( -4.352 0.420 -3.963) 5.901 3.916 ( -14.396 -7.612 0.091) 16.285 3.926 ( -6.431 -11.848 -4.672) 14.267 4.563 ( 11.141 8.605 6.451) 15.484 4.738 ( 6.990 9.341 -2.079) 11.851 5.207 ( 10.526 -12.918 12.966) 21.113 5.518 ( 2.569 -3.920 -1.167) 4.830 6.055 ( -3.489 -0.936 2.662) 4.487 6.116 ( -2.755 -0.156 0.165) 2.764 6.231 ( -3.532 4.010 0.182) 5.347 6.344 ( -2.692 5.171 -1.865) 6.121 6.825 ( -0.076 -0.885 1.133) 1.440 6.970 ( 6.110 1.836 -4.393) 7.746 7.685 ( -4.030 -5.270 7.339) 9.893 7.887 ( -1.226 0.035 -0.745) 1.435 7.908 ( 0.198 0.708 1.075) 1.302 8.217 ( -13.396 11.003 -14.015) 22.292 25.494 ( -0.348 -0.119 0.134) 0.392 25.498 ( -0.169 -0.045 -0.054) 0.183 ======================= Grid point 325 (104/155) ======================= q-point: (-0.50 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 3.782 0.473 -0.640) 3.865 2.494 ( 0.947 11.449 -6.179) 13.044 2.839 ( 4.079 5.751 2.885) 7.618 2.967 ( 6.122 8.077 -4.279) 11.001 3.490 ( -2.309 2.058 0.129) 3.095 3.589 ( 8.614 -1.969 -5.745) 10.540 3.876 ( -8.063 -12.022 0.112) 14.475 4.000 ( -6.863 -11.620 -5.169) 14.451 4.583 ( 8.389 8.139 3.635) 12.241 4.688 ( 6.292 10.589 0.108) 12.318 5.480 ( 1.779 -6.494 9.045) 11.276 5.490 ( -7.123 2.712 8.452) 11.381 6.029 ( -3.078 -2.617 2.401) 4.700 6.071 ( -4.182 -0.950 0.052) 4.289 6.136 ( -1.247 2.073 -0.369) 2.447 6.259 ( 0.659 2.421 -3.405) 4.229 6.835 ( 0.399 -0.182 1.716) 1.771 7.045 ( 8.426 2.941 -3.337) 9.528 7.791 ( -7.025 -2.297 -3.898) 8.356 7.851 ( 0.980 -4.008 -2.379) 4.762 7.912 ( 0.561 0.482 0.053) 0.742 7.968 ( 1.471 0.513 -4.480) 4.743 25.492 ( -0.231 -0.253 0.173) 0.384 25.498 ( -0.016 -0.113 -0.091) 0.146 ======================= Grid point 326 (105/155) ======================= q-point: (-0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -3.729 12.477 5.378) 14.089 2.372 ( -3.188 9.061 3.351) 10.173 2.795 ( -0.860 5.183 -5.686) 7.742 2.886 ( 0.022 5.398 -13.390) 14.438 3.405 ( 0.168 7.250 6.023) 9.427 3.756 ( 12.400 0.627 -5.603) 13.622 3.977 ( -2.872 -10.868 -1.651) 11.362 4.061 ( -6.698 -10.958 -4.243) 13.526 4.526 ( 0.709 13.046 7.775) 15.204 4.648 ( 6.747 7.582 1.895) 10.325 5.213 ( -10.411 10.396 9.539) 17.534 5.471 ( -6.907 2.566 -0.646) 7.396 6.043 ( -2.023 -3.806 2.949) 5.222 6.068 ( -1.623 -5.278 1.342) 5.683 6.141 ( 0.795 -1.649 -1.571) 2.412 6.299 ( 3.882 -2.438 -6.144) 7.665 6.836 ( -0.766 -0.081 1.274) 1.489 7.064 ( 2.788 8.681 -8.209) 12.269 7.716 ( -1.020 -6.174 10.919) 12.585 7.870 ( -0.390 -0.133 1.737) 1.785 7.924 ( 1.043 -0.285 -0.835) 1.366 8.247 ( 11.822 -13.808 -11.907) 21.730 25.495 ( -0.084 -0.375 0.206) 0.436 25.501 ( 0.125 -0.195 -0.116) 0.259 ======================= Grid point 327 (106/155) ======================= q-point: (-0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -3.489 12.035 15.251) 19.738 2.128 ( -7.022 12.411 10.931) 17.968 2.615 ( -7.389 7.497 -10.262) 14.701 2.858 ( -0.588 2.801 -23.913) 24.083 3.314 ( 4.640 9.912 13.511) 17.388 3.890 ( 7.254 4.671 -8.664) 12.227 3.989 ( -6.994 6.521 7.823) 12.354 4.121 ( -0.945 -8.324 -0.938) 8.430 4.318 ( -4.428 1.331 6.136) 7.683 4.608 ( 1.506 9.133 -3.136) 9.773 4.976 ( -3.301 9.314 5.582) 11.349 5.297 ( -5.322 6.369 -9.160) 12.361 6.078 ( -1.117 -4.310 3.210) 5.489 6.148 ( 0.408 -6.623 4.419) 7.972 6.189 ( 0.403 -3.717 -2.487) 4.491 6.413 ( 4.502 -3.998 -7.515) 9.629 6.809 ( -2.909 0.040 0.130) 2.913 6.928 ( -2.097 8.124 -5.104) 9.821 7.798 ( -0.232 -0.754 5.070) 5.131 7.917 ( 0.765 -1.922 -0.368) 2.101 8.009 ( 6.515 -9.806 13.755) 18.105 8.609 ( 9.840 -13.418 -13.869) 21.661 25.500 ( 0.041 -0.420 0.223) 0.478 25.507 ( 0.205 -0.239 -0.130) 0.341 ======================= Grid point 328 (107/155) ======================= q-point: (-0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -2.718 9.550 22.185) 24.306 1.852 ( -5.294 12.547 15.801) 20.860 2.413 ( -5.240 6.925 -12.069) 14.869 2.754 ( -2.744 7.311 -24.736) 25.940 3.213 ( 4.545 17.621 21.914) 28.485 3.600 ( -11.526 9.151 18.435) 23.589 4.001 ( 9.164 3.365 -16.720) 19.361 4.233 ( 0.264 -4.168 -5.028) 6.537 4.331 ( -2.855 -3.907 -0.492) 4.864 4.444 ( -2.993 6.815 -7.422) 10.512 4.797 ( -2.683 10.317 7.302) 12.921 5.168 ( 0.031 6.826 -12.493) 14.236 6.129 ( -0.460 -4.396 3.505) 5.641 6.248 ( 0.502 -4.410 -1.481) 4.679 6.268 ( 0.749 -7.590 4.742) 8.981 6.529 ( 4.078 -2.932 -7.163) 8.749 6.752 ( -3.698 0.732 0.042) 3.770 6.805 ( -2.019 4.710 -1.681) 5.393 7.787 ( -0.522 0.532 3.904) 3.975 7.935 ( 0.248 -0.531 -3.367) 3.417 8.283 ( 5.510 -12.723 18.654) 23.242 8.905 ( 5.500 -11.813 -13.428) 18.711 25.507 ( 0.079 -0.314 0.212) 0.387 25.513 ( 0.162 -0.211 -0.142) 0.301 ======================= Grid point 329 (108/155) ======================= q-point: (-0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -0.000 10.786 19.069) 21.908 1.640 ( -0.000 6.338 25.434) 26.212 2.278 ( -0.000 5.913 -13.817) 15.029 2.608 ( -0.000 8.655 -19.646) 21.468 2.942 ( -0.000 19.294 30.076) 35.732 3.462 ( -0.000 2.081 14.322) 14.473 4.080 ( -0.000 1.656 -15.290) 15.380 4.137 ( -0.000 5.648 -24.654) 25.292 4.347 ( 0.000 -2.070 1.977) 2.863 4.435 ( 0.000 -2.181 -2.291) 3.163 4.625 ( -0.000 9.267 10.303) 13.858 5.075 ( -0.000 6.402 -14.842) 16.164 6.185 ( 0.000 -3.605 3.688) 5.158 6.312 ( 0.000 -4.224 -2.562) 4.940 6.386 ( 0.000 -7.215 5.247) 8.922 6.598 ( 0.000 -1.088 -6.327) 6.420 6.704 ( -0.000 1.025 1.147) 1.538 6.732 ( -0.000 2.859 -0.001) 2.859 7.777 ( -0.000 0.246 4.157) 4.164 7.943 ( 0.000 -0.227 -3.998) 4.005 8.493 ( 0.000 -10.087 18.984) 21.498 9.101 ( 0.000 -9.586 -12.473) 15.731 25.510 ( 0.000 -0.073 0.199) 0.212 25.517 ( 0.000 -0.141 -0.156) 0.210 ======================= Grid point 332 (109/155) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 16.140 -0.000 14.477) 21.682 2.205 ( 15.293 -0.000 17.507) 23.246 2.788 ( 13.450 -0.000 -15.371) 20.425 2.940 ( 9.917 -0.000 -13.413) 16.682 3.100 ( 10.986 -0.000 5.820) 12.432 3.614 ( -3.241 0.000 -19.095) 19.368 3.659 ( 1.162 -0.000 10.809) 10.871 3.983 ( -12.045 0.000 -5.477) 13.232 4.537 ( 12.042 -0.000 17.102) 20.916 4.747 ( 9.732 -0.000 4.196) 10.598 4.898 ( 7.215 -0.000 -1.957) 7.475 5.239 ( 11.136 -0.000 -15.897) 19.410 6.124 ( -3.416 0.000 1.849) 3.884 6.163 ( -6.819 0.000 0.967) 6.887 6.418 ( -3.424 0.000 1.321) 3.670 6.440 ( -2.899 0.000 0.902) 3.036 6.793 ( 2.072 -0.000 3.668) 4.213 6.929 ( 3.242 -0.000 -4.175) 5.286 7.756 ( -6.505 0.000 6.847) 9.445 7.911 ( -1.238 0.000 -2.743) 3.009 8.022 ( -10.896 0.000 13.574) 17.406 8.706 ( -13.765 0.000 -19.364) 23.758 25.499 ( -0.289 0.000 0.050) 0.294 25.500 ( -0.507 0.000 0.001) 0.507 ======================= Grid point 333 (110/155) ======================= q-point: ( 0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 14.351 5.354 12.753) 19.931 2.499 ( 16.502 -6.563 8.598) 19.731 2.958 ( 11.148 3.956 -10.925) 16.102 3.063 ( 8.370 1.202 -6.570) 10.709 3.272 ( 9.487 -3.076 -0.041) 9.974 3.577 ( -2.668 1.279 -7.894) 8.430 3.674 ( -2.056 -4.689 -3.466) 6.183 3.790 ( -15.448 -1.707 -3.134) 15.855 4.756 ( 16.858 3.161 12.832) 21.421 4.900 ( 10.098 -1.415 7.052) 12.398 4.975 ( 5.895 1.059 1.106) 6.090 5.421 ( 9.625 -1.955 -10.738) 14.552 6.047 ( -6.071 0.646 2.744) 6.693 6.093 ( -3.551 -1.492 0.044) 3.852 6.327 ( -5.531 2.427 1.883) 6.327 6.388 ( -5.666 -0.892 0.351) 5.746 6.824 ( 2.384 0.181 3.992) 4.653 6.997 ( 6.417 0.175 -5.863) 8.693 7.596 ( -13.396 -1.254 13.118) 18.791 7.891 ( -1.528 0.093 -2.516) 2.945 7.934 ( -1.199 0.825 4.761) 4.978 8.464 ( -13.941 5.031 -19.792) 24.727 25.492 ( -0.469 0.003 0.103) 0.480 25.496 ( -0.308 -0.111 -0.052) 0.331 ======================= Grid point 334 (111/155) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 11.612 4.043 8.077) 14.711 2.777 ( 10.716 2.215 -7.412) 13.217 2.977 ( 6.343 5.437 5.017) 9.746 3.181 ( 9.040 5.139 -1.272) 10.476 3.425 ( -1.659 -5.877 1.983) 6.421 3.537 ( 4.574 -0.343 -5.085) 6.848 3.600 ( -13.644 -5.442 -1.874) 14.809 3.751 ( 1.626 -5.207 -11.631) 12.847 4.835 ( 7.690 8.790 5.914) 13.091 4.949 ( 4.725 7.241 0.512) 8.661 5.217 ( 13.183 -8.028 11.551) 19.279 5.531 ( 3.215 0.921 -2.605) 4.239 5.966 ( -5.436 -1.629 3.743) 6.798 6.068 ( -3.261 -1.010 -0.603) 3.467 6.205 ( -5.788 2.154 1.268) 6.305 6.302 ( -6.550 -0.510 -1.252) 6.688 6.861 ( 3.399 0.962 6.208) 7.143 7.093 ( 6.746 1.378 -2.290) 7.256 7.516 ( -3.902 -9.077 4.155) 10.718 7.859 ( -2.942 0.487 -3.786) 4.820 7.925 ( 0.695 0.523 1.368) 1.620 8.166 ( -12.214 8.155 -15.415) 21.291 25.487 ( -0.400 -0.126 0.191) 0.461 25.494 ( -0.226 -0.175 -0.135) 0.316 ======================= Grid point 335 (112/155) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 5.666 5.283 4.155) 8.791 2.708 ( 2.347 14.436 -5.072) 15.480 2.979 ( -0.210 6.154 3.007) 6.852 3.102 ( -3.950 8.088 -5.398) 10.495 3.479 ( -0.735 -8.114 9.053) 12.179 3.643 ( 5.923 -1.876 -2.824) 6.825 3.656 ( -1.526 -12.231 -3.386) 12.782 3.879 ( 10.779 -0.210 -10.669) 15.168 4.796 ( 3.988 7.615 5.262) 10.079 4.888 ( 2.036 8.108 2.494) 8.724 5.428 ( -0.174 -0.359 6.134) 6.147 5.479 ( -0.140 4.164 3.566) 5.484 5.936 ( -3.338 -3.158 3.814) 5.972 6.009 ( -4.069 0.297 1.692) 4.416 6.127 ( -2.147 0.295 -1.433) 2.598 6.251 ( -1.714 -1.952 -4.277) 5.004 6.874 ( 1.293 2.513 8.053) 8.534 7.184 ( 7.284 -1.047 2.454) 7.757 7.646 ( -6.824 -2.513 -9.128) 11.671 7.796 ( 0.884 -5.632 -6.301) 8.497 7.928 ( 0.243 0.843 -0.004) 0.878 7.981 ( -0.040 0.024 -4.674) 4.675 25.484 ( -0.282 -0.290 0.258) 0.480 25.494 ( -0.107 -0.265 -0.200) 0.348 ======================= Grid point 336 (113/155) ======================= q-point: (-0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -0.627 12.247 7.301) 14.272 2.498 ( -2.635 14.712 3.812) 15.425 2.820 ( -8.352 6.344 -4.257) 11.320 2.970 ( 2.162 6.070 -14.168) 15.565 3.541 ( 2.229 2.729 7.946) 8.693 3.757 ( -2.655 -13.272 -2.131) 13.702 3.841 ( 4.895 -7.103 1.246) 8.716 4.058 ( 16.219 3.702 -8.349) 18.614 4.677 ( -5.289 14.327 10.248) 18.392 4.784 ( -1.751 4.123 4.310) 6.216 5.248 ( -3.319 8.920 5.302) 10.894 5.459 ( -0.628 4.921 -4.421) 6.645 5.951 ( -2.232 -4.101 3.416) 5.786 5.988 ( -0.915 -3.276 3.373) 4.790 6.117 ( -0.971 -1.634 -2.875) 3.447 6.302 ( 2.495 -3.693 -7.525) 8.746 6.838 ( -1.300 2.134 5.738) 6.259 7.212 ( -1.078 9.599 -10.096) 13.973 7.579 ( -0.996 -10.034 12.404) 15.985 7.868 ( 0.046 -0.018 0.548) 0.550 7.931 ( 0.614 -0.437 -0.688) 1.020 8.197 ( 8.732 -14.546 -12.791) 21.248 25.487 ( -0.144 -0.456 0.303) 0.566 25.498 ( 0.011 -0.356 -0.237) 0.428 ======================= Grid point 337 (114/155) ======================= q-point: (-0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( -0.114 15.714 12.371) 19.999 2.228 ( -4.895 13.767 10.543) 18.018 2.613 ( -5.932 6.517 -7.169) 11.361 2.926 ( 1.401 5.609 -24.489) 25.162 3.530 ( 4.804 4.743 12.022) 13.788 3.897 ( -2.941 -11.575 -5.232) 13.039 3.968 ( 4.780 4.790 7.586) 10.166 4.241 ( 13.843 3.252 -5.907) 15.398 4.287 ( -10.662 13.110 13.235) 21.464 4.655 ( -8.554 5.526 -1.167) 10.250 5.106 ( 0.751 10.462 4.175) 11.289 5.363 ( 0.652 6.924 -10.224) 12.364 5.990 ( -1.132 -4.969 3.609) 6.245 6.057 ( 0.303 -6.253 5.499) 8.332 6.139 ( -0.673 -3.155 -3.329) 4.636 6.409 ( 3.006 -4.924 -10.053) 11.591 6.782 ( -2.251 1.776 3.721) 4.697 7.016 ( -3.009 9.617 -7.509) 12.566 7.758 ( 1.106 -7.089 10.970) 13.108 7.888 ( 0.983 -3.364 4.073) 5.373 7.962 ( 1.443 -3.852 3.982) 5.725 8.521 ( 5.391 -14.839 -14.590) 21.497 25.493 ( -0.030 -0.565 0.316) 0.649 25.504 ( 0.065 -0.398 -0.240) 0.470 ======================= Grid point 338 (115/155) ======================= q-point: (-0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -0.000 14.534 17.516) 22.761 1.998 ( -0.000 13.030 14.335) 19.371 2.473 ( -0.000 6.919 -9.408) 11.679 2.843 ( -0.000 6.897 -26.941) 27.810 3.540 ( -0.000 2.784 13.732) 14.012 3.647 ( -0.000 27.997 23.244) 36.388 4.015 ( 0.000 -7.451 -8.285) 11.143 4.229 ( 0.000 -6.307 2.949) 6.963 4.372 ( -0.000 10.330 -9.787) 14.230 4.415 ( -0.000 1.223 -6.558) 6.671 4.948 ( -0.000 12.063 6.674) 13.786 5.274 ( -0.000 6.959 -11.308) 13.278 6.055 ( 0.000 -5.102 3.634) 6.264 6.163 ( 0.000 -7.762 6.481) 10.112 6.187 ( 0.000 -4.097 -3.068) 5.118 6.509 ( 0.000 -4.810 -10.600) 11.640 6.735 ( -0.000 1.566 2.877) 3.275 6.875 ( -0.000 7.106 -3.959) 8.135 7.790 ( -0.000 0.221 4.285) 4.290 7.927 ( 0.000 -1.057 -2.300) 2.531 8.129 ( 0.000 -13.691 17.667) 22.351 8.765 ( 0.000 -13.484 -14.249) 19.618 25.501 ( 0.000 -0.534 0.282) 0.603 25.510 ( 0.000 -0.339 -0.205) 0.397 ======================= Grid point 343 (116/155) ======================= q-point: ( 0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 14.339 -0.000 9.010) 16.935 2.610 ( 11.896 -0.000 9.195) 15.035 3.162 ( 5.135 -0.000 -3.697) 6.327 3.200 ( 14.881 -0.000 -7.608) 16.713 3.329 ( -0.285 0.000 3.914) 3.924 3.525 ( -15.769 0.000 -1.596) 15.849 3.614 ( 0.446 -0.000 -11.542) 11.550 3.617 ( 2.947 -0.000 -5.798) 6.503 4.996 ( 5.785 -0.000 5.413) 7.922 5.063 ( 5.137 -0.000 1.965) 5.500 5.085 ( 20.786 -0.000 13.159) 24.601 5.565 ( 9.913 -0.000 -7.739) 12.576 5.946 ( -7.357 0.000 4.351) 8.548 6.024 ( -4.377 0.000 -1.009) 4.491 6.242 ( -7.781 0.000 2.125) 8.065 6.274 ( -7.623 0.000 0.939) 7.680 6.871 ( 3.614 -0.000 5.120) 6.267 7.113 ( 9.031 -0.000 -8.907) 12.685 7.382 ( -12.569 0.000 14.417) 19.127 7.866 ( -2.122 0.000 -3.887) 4.429 7.935 ( 0.336 -0.000 2.421) 2.444 8.297 ( -13.473 0.000 -19.292) 23.531 25.485 ( -0.466 0.000 0.152) 0.490 25.490 ( -0.276 0.000 -0.110) 0.297 ======================= Grid point 344 (117/155) ======================= q-point: ( 0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 8.937 7.165 8.463) 14.242 2.878 ( 7.465 -6.996 1.901) 10.406 3.156 ( 3.671 8.165 0.970) 9.004 3.251 ( -10.600 0.361 0.386) 10.614 3.298 ( -11.273 -1.261 1.955) 11.511 3.408 ( 9.155 -1.092 -5.706) 10.842 3.647 ( 7.749 0.222 -4.593) 9.010 3.797 ( 12.087 -5.566 -7.484) 15.267 5.001 ( 0.024 5.114 7.032) 8.695 5.074 ( 0.943 3.993 2.706) 4.915 5.391 ( 16.305 -0.020 7.204) 17.825 5.646 ( 5.137 5.716 -2.106) 7.969 5.870 ( -3.481 -1.338 4.862) 6.128 5.975 ( -4.747 -3.328 0.670) 5.836 6.138 ( -4.875 0.376 -0.502) 4.916 6.179 ( -6.424 -2.091 -0.045) 6.756 6.923 ( 3.239 0.532 8.360) 8.981 7.180 ( -0.320 2.470 4.894) 5.491 7.357 ( 3.545 -10.105 -5.714) 12.137 7.813 ( -5.107 1.116 -8.297) 9.806 7.941 ( 0.667 0.232 0.806) 1.071 8.085 ( -10.071 3.600 -12.412) 16.384 25.479 ( -0.372 -0.071 0.227) 0.442 25.488 ( -0.220 -0.151 -0.186) 0.325 ======================= Grid point 345 (118/155) ======================= q-point: (-0.50 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 1.077 6.709 7.661) 10.240 2.905 ( -2.992 6.532 -4.906) 8.700 3.012 ( -4.685 10.403 3.077) 11.817 3.149 ( 0.881 2.612 -0.883) 2.895 3.300 ( -0.003 -10.229 1.105) 10.289 3.480 ( -3.008 -3.740 -7.516) 8.918 3.823 ( 14.562 0.744 5.489) 15.580 4.076 ( 14.801 -3.536 -4.570) 15.889 4.878 ( -6.079 4.144 8.398) 11.165 4.993 ( -1.435 6.154 2.583) 6.827 5.480 ( 0.350 7.068 4.400) 8.333 5.605 ( 5.551 6.531 -1.791) 8.757 5.860 ( -1.665 -1.675 4.895) 5.435 5.965 ( -1.378 -0.285 3.251) 3.542 6.087 ( -2.742 -0.591 -3.154) 4.221 6.185 ( 0.758 -4.671 -2.696) 5.446 6.916 ( -1.023 2.638 10.902) 11.264 7.213 ( 3.437 -5.242 7.967) 10.138 7.545 ( -3.902 -0.488 -15.849) 16.329 7.715 ( -0.176 -6.589 -10.924) 12.759 7.941 ( -0.411 1.044 -0.223) 1.144 7.971 ( -0.620 -0.518 -2.709) 2.827 25.477 ( -0.245 -0.216 0.298) 0.442 25.488 ( -0.126 -0.290 -0.256) 0.407 ======================= Grid point 346 (119/155) ======================= q-point: (-0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -2.782 8.303 8.476) 12.187 2.726 ( -0.142 15.295 0.538) 15.305 2.780 ( -6.295 8.192 0.364) 10.338 3.133 ( 5.442 8.479 -13.242) 16.639 3.471 ( -1.227 -8.564 -0.000) 8.651 3.496 ( -4.650 -13.085 -2.460) 14.103 3.993 ( 11.085 2.698 10.727) 15.660 4.308 ( 12.592 -0.449 -2.951) 12.941 4.726 ( -10.113 1.932 9.091) 13.735 4.829 ( -2.173 14.014 5.780) 15.314 5.341 ( -0.396 7.285 3.526) 8.104 5.582 ( 3.324 7.980 -8.504) 12.126 5.866 ( -1.948 -3.408 4.242) 5.779 5.956 ( 0.472 -0.440 5.663) 5.699 6.069 ( -1.951 -1.792 -4.469) 5.195 6.278 ( 2.277 -3.910 -6.743) 8.120 6.852 ( -1.543 2.865 8.257) 8.875 7.304 ( -3.199 8.159 -11.354) 14.342 7.422 ( -0.161 -10.149 11.618) 15.428 7.860 ( 0.701 -2.610 -2.468) 3.660 7.932 ( 0.198 -0.302 -0.405) 0.543 8.090 ( 3.902 -12.936 -11.367) 17.658 25.478 ( -0.109 -0.391 0.347) 0.534 25.492 ( -0.035 -0.405 -0.302) 0.506 ======================= Grid point 347 (120/155) ======================= q-point: (-0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -0.000 10.153 10.078) 14.306 2.450 ( -0.000 20.357 8.110) 21.913 2.648 ( -0.000 5.160 -4.996) 7.183 3.043 ( -0.000 8.494 -22.129) 23.703 3.541 ( 0.000 -4.687 5.128) 6.947 3.685 ( 0.000 -14.361 -2.498) 14.577 4.076 ( 0.000 -1.861 10.124) 10.294 4.426 ( -0.000 22.970 14.345) 27.082 4.443 ( 0.000 -0.022 -6.140) 6.141 4.639 ( -0.000 7.837 5.481) 9.563 5.249 ( -0.000 7.677 2.356) 8.030 5.482 ( -0.000 8.310 -12.047) 14.635 5.911 ( 0.000 -4.697 4.232) 6.322 5.989 ( 0.000 -3.444 6.997) 7.799 6.088 ( 0.000 -2.854 -4.886) 5.659 6.358 ( 0.000 -4.918 -9.901) 11.055 6.799 ( -0.000 2.771 6.152) 6.747 7.128 ( -0.000 9.916 -9.956) 14.052 7.616 ( 0.000 -13.066 16.307) 20.896 7.872 ( 0.000 -0.176 1.667) 1.676 7.942 ( 0.000 -0.864 -0.361) 0.936 8.341 ( 0.000 -15.806 -14.698) 21.584 25.484 ( 0.000 -0.536 0.359) 0.645 25.498 ( 0.000 -0.458 -0.302) 0.548 ======================= Grid point 354 (121/155) ======================= q-point: ( 0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( -2.643 0.000 7.948) 8.376 2.894 ( 5.491 -0.000 2.567) 6.061 3.055 ( -11.832 0.000 2.222) 12.039 3.187 ( -1.847 0.000 -1.917) 2.662 3.260 ( 1.776 -0.000 0.356) 1.811 3.550 ( 4.020 -0.000 -10.439) 11.186 3.812 ( 16.214 -0.000 3.181) 16.523 3.948 ( 14.933 -0.000 -0.735) 14.951 4.958 ( -10.655 0.000 9.526) 14.293 5.068 ( -5.428 0.000 3.287) 6.345 5.592 ( 8.095 -0.000 3.292) 8.739 5.772 ( 2.234 -0.000 -2.096) 3.064 5.881 ( 3.941 -0.000 3.620) 5.352 5.894 ( 1.073 -0.000 4.998) 5.112 6.079 ( -3.581 0.000 -3.117) 4.747 6.089 ( -0.678 0.000 0.443) 0.810 6.956 ( -0.226 0.000 11.320) 11.323 7.154 ( -1.704 0.000 6.086) 6.320 7.381 ( 7.604 -0.000 -13.106) 15.152 7.721 ( -8.931 0.000 -14.709) 17.208 7.951 ( 0.485 -0.000 0.118) 0.499 7.991 ( -5.212 0.000 -4.531) 6.906 25.474 ( -0.273 0.000 0.264) 0.379 25.484 ( -0.165 0.000 -0.226) 0.280 ======================= Grid point 355 (122/155) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -3.860 4.186 7.199) 9.179 2.846 ( -6.801 1.526 -1.271) 7.085 3.070 ( 3.253 -6.276 3.287) 7.796 3.206 ( 0.588 4.525 2.783) 5.345 3.225 ( 0.466 -0.912 -3.629) 3.770 3.514 ( 0.137 7.780 -10.609) 13.157 4.067 ( 16.300 1.932 8.288) 18.388 4.209 ( 12.883 -5.270 1.995) 14.061 4.738 ( -15.946 0.256 11.324) 19.559 4.972 ( -6.007 -1.084 0.579) 6.131 5.632 ( 4.077 8.160 3.198) 9.666 5.751 ( 2.133 3.843 -0.573) 4.433 5.838 ( -2.836 2.111 2.219) 4.174 5.961 ( 1.734 -1.109 5.508) 5.880 6.036 ( -2.819 -0.615 -4.167) 5.068 6.192 ( 7.058 -1.912 -1.894) 7.554 6.920 ( -1.985 1.452 11.323) 11.587 7.181 ( 1.602 -3.358 5.650) 6.765 7.500 ( -1.643 -0.280 -16.478) 16.562 7.605 ( -2.053 -5.839 -13.803) 15.127 7.941 ( -1.156 0.520 0.006) 1.267 7.959 ( 0.217 -0.480 -0.770) 0.933 25.472 ( -0.138 -0.101 0.305) 0.350 25.483 ( -0.081 -0.187 -0.269) 0.338 ======================= Grid point 356 (123/155) ======================= q-point: (-0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -0.000 6.043 7.500) 9.632 2.762 ( -0.000 2.742 -1.798) 3.279 3.012 ( -0.000 16.879 3.656) 17.270 3.255 ( 0.000 -12.729 1.407) 12.807 3.328 ( 0.000 -8.724 -2.661) 9.121 3.356 ( -0.000 12.291 -12.942) 17.849 4.141 ( -0.000 4.716 11.840) 12.745 4.404 ( 0.000 -2.627 -0.769) 2.737 4.597 ( 0.000 -2.974 13.650) 13.970 4.940 ( -0.000 2.235 -0.552) 2.302 5.478 ( -0.000 12.987 5.018) 13.923 5.731 ( -0.000 7.170 -7.756) 10.563 5.799 ( 0.000 -2.904 4.988) 5.772 5.975 ( -0.000 1.142 8.047) 8.128 6.023 ( 0.000 -1.600 -6.540) 6.733 6.264 ( 0.000 -1.421 -4.820) 5.025 6.877 ( -0.000 2.333 9.542) 9.823 7.282 ( 0.000 -8.545 10.222) 13.323 7.386 ( -0.000 7.153 -15.082) 16.692 7.775 ( 0.000 -11.176 -10.857) 15.582 7.930 ( -0.000 0.032 0.277) 0.279 7.986 ( 0.000 -4.056 -3.727) 5.508 25.473 ( 0.000 -0.245 0.340) 0.419 25.487 ( 0.000 -0.336 -0.305) 0.454 ======================= Grid point 366 (124/155) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 0.000 -0.000 6.459) 6.459 2.802 ( -0.000 0.000 -0.425) 0.425 3.039 ( 0.000 -0.000 3.033) 3.033 3.192 ( 0.000 -0.000 -4.278) 4.278 3.284 ( 0.000 -0.000 2.881) 2.881 3.582 ( -0.000 0.000 -9.985) 9.985 4.259 ( -0.000 0.000 6.696) 6.696 4.321 ( 0.000 -0.000 5.396) 5.396 4.523 ( 0.000 -0.000 14.255) 14.255 4.888 ( -0.000 0.000 -0.873) 0.873 5.756 ( 0.000 -0.000 5.313) 5.313 5.794 ( -0.000 0.000 -1.184) 1.184 5.804 ( 0.000 -0.000 -0.107) 0.107 5.976 ( -0.000 0.000 11.129) 11.129 6.000 ( 0.000 -0.000 -7.195) 7.195 6.255 ( 0.000 -0.000 -2.985) 2.985 6.913 ( 0.000 -0.000 10.981) 10.981 7.171 ( 0.000 -0.000 3.722) 3.722 7.494 ( 0.000 -0.000 -16.994) 16.994 7.527 ( 0.000 -0.000 -13.671) 13.671 7.934 ( 0.000 -0.000 0.584) 0.584 7.958 ( -0.000 0.000 -0.556) 0.556 25.470 ( 0.000 -0.000 0.304) 0.304 25.481 ( -0.000 0.000 -0.269) 0.269 ======================= Grid point 412 (125/155) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 0.000 0.000 -18.678) 18.678 1.853 ( 0.000 0.000 18.678) 18.678 2.042 ( 0.000 0.000 -24.492) 24.492 2.042 ( 0.000 0.000 24.492) 24.492 3.395 ( 0.000 0.000 -38.277) 38.277 3.395 ( 0.000 0.000 38.277) 38.277 3.726 ( 0.000 0.000 -16.413) 16.413 3.726 ( 0.000 0.000 16.413) 16.413 4.423 ( 0.000 0.000 -2.723) 2.723 4.423 ( 0.000 0.000 2.723) 2.723 4.698 ( 0.000 0.000 -11.918) 11.918 4.698 ( 0.000 0.000 11.918) 11.918 6.316 ( 0.000 0.000 -3.850) 3.850 6.316 ( 0.000 0.000 3.850) 3.850 6.555 ( 0.000 0.000 -1.356) 1.356 6.555 ( 0.000 0.000 1.356) 1.356 6.701 ( 0.000 0.000 -0.904) 0.904 6.701 ( 0.000 0.000 0.904) 0.904 7.861 ( 0.000 0.000 -4.472) 4.472 7.861 ( 0.000 0.000 4.472) 4.472 8.984 ( 0.000 0.000 -15.948) 15.948 8.984 ( 0.000 0.000 15.948) 15.948 25.514 ( 0.000 0.000 -0.253) 0.253 25.514 ( 0.000 0.000 0.253) 0.253 ======================= Grid point 414 (126/155) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 6.304 -3.959 -17.512) 19.029 1.937 ( 6.304 -3.959 17.512) 19.029 2.115 ( 6.093 -3.319 -24.105) 25.084 2.115 ( 6.093 -3.319 24.105) 25.084 3.395 ( -4.868 -5.085 -31.923) 32.690 3.395 ( -4.868 -5.085 31.923) 32.690 3.800 ( 7.121 -3.290 -19.047) 20.598 3.800 ( 7.121 -3.290 19.047) 20.598 4.435 ( 2.543 2.350 -2.759) 4.427 4.435 ( 2.543 2.350 2.759) 4.427 4.735 ( 0.471 -5.436 -11.403) 12.641 4.735 ( 0.471 -5.436 11.403) 12.641 6.296 ( -0.644 2.085 -3.672) 4.271 6.296 ( -0.644 2.085 3.672) 4.271 6.514 ( -2.569 2.368 -2.582) 4.344 6.514 ( -2.569 2.368 2.582) 4.344 6.732 ( 2.991 -0.606 -1.436) 3.373 6.732 ( 2.991 -0.606 1.436) 3.373 7.862 ( 0.176 0.026 -4.352) 4.356 7.862 ( 0.176 0.026 4.352) 4.356 8.892 ( -6.788 5.423 -15.997) 18.204 8.892 ( -6.788 5.423 15.997) 18.204 25.513 ( -0.149 0.009 -0.209) 0.257 25.513 ( -0.149 0.009 0.209) 0.257 ======================= Grid point 416 (127/155) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 7.012 -4.666 -10.432) 13.408 2.107 ( 7.012 -4.666 10.432) 13.408 2.287 ( 9.300 -3.916 -19.837) 22.256 2.287 ( 9.300 -3.916 19.837) 22.256 3.403 ( -4.711 -6.279 -21.393) 22.788 3.403 ( -4.711 -6.279 21.393) 22.788 4.016 ( 7.661 -9.640 -18.516) 22.236 4.016 ( 7.661 -9.640 18.516) 22.236 4.410 ( 2.248 5.365 -4.695) 7.475 4.410 ( 2.248 5.365 4.695) 7.475 4.873 ( 4.550 -8.272 -10.053) 13.791 4.873 ( 4.550 -8.272 10.053) 13.791 6.241 ( -1.760 2.792 -2.999) 4.460 6.241 ( -1.760 2.792 2.999) 4.460 6.426 ( -2.310 4.673 -4.066) 6.611 6.426 ( -2.310 4.673 4.066) 6.611 6.789 ( 2.847 -0.858 -1.634) 3.393 6.789 ( 2.847 -0.858 1.634) 3.393 7.865 ( 0.198 -0.053 -3.826) 3.832 7.865 ( 0.198 -0.053 3.826) 3.832 8.649 ( -11.395 8.933 -16.344) 21.835 8.649 ( -11.395 8.933 16.344) 21.835 25.510 ( -0.252 0.073 -0.130) 0.293 25.510 ( -0.252 0.073 0.130) 0.293 ======================= Grid point 418 (128/155) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 3.920 -2.403 -6.257) 7.765 2.243 ( 3.920 -2.403 6.257) 7.765 2.493 ( 10.124 -4.674 -7.070) 13.203 2.493 ( 10.124 -4.674 7.070) 13.203 3.436 ( -2.305 -5.214 -14.704) 15.770 3.436 ( -2.305 -5.214 14.704) 15.770 4.184 ( -3.640 -6.013 -7.482) 10.266 4.184 ( -3.640 -6.013 7.482) 10.266 4.412 ( 6.801 2.120 -7.791) 10.557 4.412 ( 6.801 2.120 7.791) 10.557 5.111 ( 10.462 -10.147 -11.344) 18.469 5.111 ( 10.462 -10.147 11.344) 18.469 6.177 ( -1.787 1.861 -2.163) 3.367 6.177 ( -1.787 1.861 2.163) 3.367 6.316 ( -1.616 6.498 -4.421) 8.024 6.316 ( -1.616 6.498 4.421) 8.024 6.832 ( 1.076 -0.984 -0.806) 1.666 6.832 ( 1.076 -0.984 0.806) 1.666 7.870 ( 0.121 -0.297 -3.002) 3.020 7.870 ( 0.121 -0.297 3.002) 3.020 8.326 ( -12.784 10.160 -16.032) 22.884 8.326 ( -12.784 10.160 16.032) 22.884 25.504 ( -0.250 0.119 -0.071) 0.286 25.504 ( -0.250 0.119 0.071) 0.286 ======================= Grid point 420 (129/155) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 1.323 -0.566 -8.022) 8.150 2.299 ( 1.323 -0.566 8.022) 8.150 2.697 ( 7.569 -4.135 -1.334) 8.727 2.697 ( 7.569 -4.135 1.334) 8.727 3.468 ( -1.275 -2.433 -7.917) 8.380 3.468 ( -1.275 -2.433 7.917) 8.380 4.161 ( -3.273 -1.291 -2.105) 4.100 4.161 ( -3.273 -1.291 2.105) 4.100 4.460 ( 1.250 1.043 -5.289) 5.534 4.460 ( 1.250 1.043 5.289) 5.534 5.446 ( 11.626 -10.896 -8.566) 18.091 5.446 ( 11.626 -10.896 8.566) 18.091 6.144 ( -0.699 0.377 -1.958) 2.113 6.144 ( -0.699 0.377 1.958) 2.113 6.197 ( -1.230 6.702 -3.494) 7.657 6.197 ( -1.230 6.702 3.494) 7.657 6.848 ( -0.658 -0.895 -0.671) 1.298 6.848 ( -0.658 -0.895 0.671) 1.298 7.874 ( -0.372 -0.365 -2.528) 2.581 7.874 ( -0.372 -0.365 2.528) 2.581 8.021 ( -9.046 7.879 -11.039) 16.302 8.021 ( -9.046 7.879 11.039) 16.302 25.500 ( -0.149 0.087 -0.032) 0.176 25.500 ( -0.149 0.087 0.032) 0.176 ======================= Grid point 422 (130/155) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 0.000 -0.000 0.000) 0.000 2.311 ( 0.000 -0.000 0.000) 0.000 2.791 ( 0.000 -0.000 0.000) 0.000 2.791 ( 0.000 -0.000 0.000) 0.000 3.472 ( -0.000 -0.000 0.000) 0.000 3.472 ( 0.000 -0.000 0.000) 0.000 4.149 ( 0.000 -0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 -0.000 0.000) 0.000 4.451 ( 0.000 -0.000 0.000) 0.000 5.644 ( 0.000 -0.000 -0.000) 0.000 5.644 ( 0.000 -0.000 0.000) 0.000 6.114 ( -0.000 -0.000 -0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 -0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 -0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 7.858 ( 0.000 -0.000 0.000) 0.000 7.858 ( 0.000 0.000 0.000) 0.000 7.903 ( -0.000 -0.000 0.000) 0.000 7.903 ( -0.000 0.000 -0.000) 0.000 25.498 ( 0.000 -0.000 0.000) 0.000 25.498 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 436 (131/155) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 10.306 -0.000 -16.175) 19.179 2.043 ( 10.306 -0.000 16.175) 19.179 2.227 ( 11.952 -0.000 -20.144) 23.422 2.227 ( 11.952 -0.000 20.144) 23.422 3.299 ( -3.206 0.000 -26.892) 27.082 3.299 ( -3.206 0.000 26.892) 27.082 3.866 ( 5.226 -0.000 -18.396) 19.124 3.866 ( 5.226 -0.000 18.396) 19.124 4.534 ( 6.579 -0.000 -0.662) 6.612 4.534 ( 6.579 -0.000 0.662) 6.612 4.706 ( 2.664 -0.000 -11.033) 11.350 4.706 ( 2.664 -0.000 11.033) 11.350 6.285 ( -2.888 0.000 -3.382) 4.447 6.285 ( -2.888 0.000 3.382) 4.447 6.496 ( -2.006 0.000 -0.327) 2.033 6.496 ( -2.006 0.000 0.327) 2.033 6.779 ( 3.407 -0.000 -2.702) 4.348 6.779 ( 3.407 -0.000 2.702) 4.348 7.865 ( 0.117 -0.000 -3.965) 3.967 7.865 ( 0.117 -0.000 3.965) 3.967 8.785 ( -12.514 0.000 -16.544) 20.744 8.785 ( -12.514 0.000 16.544) 20.744 25.510 ( -0.274 0.000 -0.181) 0.328 25.510 ( -0.274 0.000 0.181) 0.328 ======================= Grid point 438 (132/155) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 9.797 -0.546 -11.080) 14.800 2.202 ( 9.797 -0.546 11.080) 14.800 2.435 ( 14.560 -0.415 -14.857) 20.807 2.435 ( 14.560 -0.415 14.857) 20.807 3.299 ( -0.320 -3.422 -18.765) 19.077 3.299 ( -0.320 -3.422 18.765) 19.077 3.944 ( -1.154 -5.347 -13.639) 14.695 3.944 ( -1.154 -5.347 13.639) 14.695 4.589 ( 9.109 6.379 -7.658) 13.502 4.589 ( 9.109 6.379 7.658) 13.502 4.851 ( 7.891 -7.517 -11.061) 15.528 4.851 ( 7.891 -7.517 11.061) 15.528 6.221 ( -4.232 0.993 -2.366) 4.949 6.221 ( -4.232 0.993 2.366) 4.949 6.452 ( -1.541 2.519 -1.773) 3.444 6.452 ( -1.541 2.519 1.773) 3.444 6.824 ( 2.491 -0.012 -2.954) 3.864 6.824 ( 2.491 -0.012 2.954) 3.864 7.864 ( -0.291 -0.084 -3.458) 3.471 7.864 ( -0.291 -0.084 3.458) 3.471 8.543 ( -15.257 4.255 -17.394) 23.525 8.543 ( -15.257 4.255 17.394) 23.525 25.506 ( -0.350 -0.009 -0.106) 0.366 25.506 ( -0.350 -0.009 0.106) 0.366 ======================= Grid point 440 (133/155) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 7.624 1.672 -10.621) 13.180 2.326 ( 7.624 1.672 10.621) 13.180 2.657 ( 15.460 0.450 -8.015) 17.420 2.657 ( 15.460 0.450 8.015) 17.420 3.370 ( 1.716 -4.080 -12.559) 13.316 3.370 ( 1.716 -4.080 12.559) 13.316 3.952 ( -9.821 -7.341 -6.786) 14.014 3.952 ( -9.821 -7.341 6.786) 14.014 4.648 ( 11.169 7.553 -7.061) 15.220 4.648 ( 11.169 7.553 7.061) 15.220 5.120 ( 10.780 -10.283 -12.753) 19.611 5.120 ( 10.780 -10.283 12.753) 19.611 6.149 ( -3.727 0.338 -1.671) 4.098 6.149 ( -3.727 0.338 1.671) 4.098 6.376 ( -2.026 4.505 -3.129) 5.847 6.376 ( -2.026 4.505 3.129) 5.847 6.852 ( 2.063 0.477 -2.922) 3.608 6.852 ( 2.063 0.477 2.922) 3.608 7.858 ( -1.192 -0.524 -3.308) 3.555 7.858 ( -1.192 -0.524 3.308) 3.555 8.240 ( -14.287 6.417 -16.734) 22.920 8.240 ( -14.287 6.417 16.734) 22.920 25.501 ( -0.348 -0.026 -0.085) 0.359 25.501 ( -0.348 -0.026 0.085) 0.359 ======================= Grid point 442 (134/155) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 5.980 4.279 -10.132) 12.519 2.381 ( 5.980 4.279 10.132) 12.519 2.857 ( 13.648 3.432 -5.051) 14.952 2.857 ( 13.648 3.432 5.051) 14.952 3.441 ( 1.703 -2.067 -5.680) 6.280 3.441 ( 1.703 -2.067 5.680) 6.280 3.906 ( -11.838 -10.336 -0.842) 15.738 3.906 ( -11.838 -10.336 0.842) 15.738 4.671 ( 8.841 9.782 -4.678) 13.990 4.671 ( 8.841 9.782 4.678) 13.990 5.424 ( 7.689 -10.793 -8.562) 15.777 5.424 ( 7.689 -10.793 8.562) 15.777 6.106 ( -2.986 -0.947 -1.751) 3.589 6.106 ( -2.986 -0.947 1.751) 3.589 6.266 ( -2.968 5.318 -4.085) 7.333 6.266 ( -2.968 5.318 4.085) 7.333 6.884 ( 4.564 1.581 -4.397) 6.532 6.884 ( 4.564 1.581 4.397) 6.532 7.830 ( -5.137 -1.028 -5.690) 7.734 7.830 ( -5.137 -1.028 5.690) 7.734 7.988 ( -6.556 4.658 -8.282) 11.544 7.988 ( -6.556 4.658 8.282) 11.544 25.497 ( -0.262 -0.086 -0.125) 0.303 25.497 ( -0.262 -0.086 0.125) 0.303 ======================= Grid point 444 (135/155) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 4.516 5.588 -4.219) 8.331 2.388 ( 4.516 5.588 4.219) 8.331 2.899 ( 3.100 9.105 -3.138) 10.117 2.899 ( 3.100 9.105 3.138) 10.117 3.504 ( 5.571 0.002 -2.530) 6.118 3.504 ( 5.571 0.002 2.530) 6.118 3.919 ( -9.093 -12.753 -3.626) 16.077 3.919 ( -9.093 -12.753 3.626) 16.077 4.654 ( 8.421 9.594 -3.213) 13.164 4.654 ( 8.421 9.594 3.213) 13.164 5.576 ( -3.901 -3.388 -0.219) 5.171 5.576 ( -3.901 -3.388 0.219) 5.171 6.068 ( -3.299 -0.806 -0.843) 3.499 6.068 ( -3.299 -0.806 0.843) 3.499 6.171 ( -1.247 1.971 -4.490) 5.060 6.171 ( -1.247 1.971 4.490) 5.060 6.928 ( 5.634 4.120 -7.208) 10.033 6.928 ( 5.634 4.120 7.208) 10.033 7.789 ( -2.509 -5.545 -2.883) 6.735 7.789 ( -2.509 -5.545 2.883) 6.735 7.921 ( 0.403 0.873 -0.969) 1.365 7.921 ( 0.403 0.873 0.969) 1.365 25.496 ( -0.126 -0.187 -0.160) 0.277 25.496 ( -0.126 -0.187 0.160) 0.277 ======================= Grid point 446 (136/155) ======================= q-point: (-0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 2.261 5.971 -6.530) 9.133 2.355 ( 2.261 5.971 6.530) 9.133 2.722 ( -5.805 10.638 -1.336) 12.192 2.722 ( -5.805 10.638 1.336) 12.192 3.580 ( 8.044 4.730 -10.787) 14.263 3.580 ( 8.044 4.730 10.787) 14.263 3.996 ( -4.887 -12.460 -2.784) 13.671 3.996 ( -4.887 -12.460 2.784) 13.671 4.635 ( 6.046 9.840 -3.359) 12.028 4.635 ( 6.046 9.840 3.359) 12.028 5.392 ( -12.582 7.960 -7.619) 16.725 5.392 ( -12.582 7.960 7.619) 16.725 6.082 ( -1.090 -4.763 -1.111) 5.011 6.082 ( -1.090 -4.763 1.111) 5.011 6.174 ( 1.356 -2.028 -5.688) 6.190 6.174 ( 1.356 -2.028 5.688) 6.190 6.911 ( 1.255 4.906 -6.529) 8.262 6.911 ( 1.255 4.906 6.529) 8.262 7.867 ( 0.064 -1.795 -3.001) 3.498 7.867 ( 0.064 -1.795 3.001) 3.498 8.014 ( 7.273 -9.783 -11.266) 16.599 8.014 ( 7.273 -9.783 11.266) 16.599 25.498 ( 0.019 -0.289 -0.179) 0.341 25.498 ( 0.019 -0.289 0.179) 0.341 ======================= Grid point 448 (137/155) ======================= q-point: (-0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -0.565 6.807 -5.006) 8.468 2.279 ( -0.565 6.807 5.006) 8.468 2.472 ( -7.563 9.296 -5.770) 13.300 2.472 ( -7.563 9.296 5.770) 13.300 3.608 ( 8.357 7.464 -16.206) 19.702 3.608 ( 8.357 7.464 16.206) 19.702 4.101 ( -3.079 -7.725 -2.513) 8.687 4.101 ( -3.079 -7.725 2.513) 8.687 4.489 ( -3.739 12.549 -9.093) 15.942 4.489 ( -3.739 12.549 9.093) 15.942 5.118 ( -5.658 8.628 -8.898) 13.624 5.118 ( -5.658 8.628 8.898) 13.624 6.137 ( -0.574 -4.511 -2.869) 5.376 6.137 ( -0.574 -4.511 2.869) 5.376 6.263 ( 2.664 -5.573 -7.326) 9.583 6.263 ( 2.664 -5.573 7.326) 9.583 6.845 ( -1.691 3.461 -3.307) 5.077 6.845 ( -1.691 3.461 3.307) 5.077 7.869 ( -0.283 0.159 -3.121) 3.138 7.869 ( -0.283 0.159 3.121) 3.138 8.320 ( 9.082 -13.262 -16.118) 22.763 8.320 ( 9.082 -13.262 16.118) 22.763 25.504 ( 0.119 -0.330 -0.178) 0.393 25.504 ( 0.119 -0.330 0.178) 0.393 ======================= Grid point 450 (138/155) ======================= q-point: (-0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -2.727 8.992 -10.998) 14.465 2.138 ( -2.727 8.992 10.998) 14.465 2.265 ( -4.489 6.837 -22.280) 23.734 2.265 ( -4.489 6.837 22.280) 23.734 3.628 ( 10.291 9.155 -20.512) 24.708 3.628 ( 10.291 9.155 20.512) 24.708 3.980 ( -12.171 8.195 -18.399) 23.533 3.980 ( -12.171 8.195 18.399) 23.533 4.357 ( -0.750 -1.575 -2.613) 3.142 4.357 ( -0.750 -1.575 2.613) 3.142 4.960 ( -0.464 8.939 -9.498) 13.051 4.960 ( -0.464 8.939 9.498) 13.051 6.195 ( -0.267 -4.493 -3.218) 5.533 6.195 ( -0.267 -4.493 3.218) 5.533 6.389 ( 2.445 -5.965 -7.028) 9.537 6.389 ( 2.445 -5.965 7.028) 9.537 6.772 ( -2.225 2.363 -1.631) 3.632 6.772 ( -2.225 2.363 1.631) 3.632 7.863 ( -0.177 0.156 -3.980) 3.987 7.863 ( -0.177 0.156 3.980) 3.987 8.620 ( 5.735 -12.587 -16.239) 21.332 8.620 ( 5.735 -12.587 16.239) 21.332 25.510 ( 0.115 -0.256 -0.166) 0.326 25.510 ( 0.115 -0.256 0.166) 0.326 ======================= Grid point 452 (139/155) ======================= q-point: (-0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -0.000 8.258 -16.763) 18.687 1.983 ( -0.000 8.258 16.763) 18.687 2.138 ( -0.000 5.861 -25.978) 26.631 2.138 ( -0.000 5.861 25.978) 26.631 3.577 ( -0.000 12.555 -32.384) 34.732 3.577 ( -0.000 12.555 32.384) 34.732 3.766 ( -0.000 2.379 -16.727) 16.895 3.766 ( -0.000 2.379 16.727) 16.895 4.391 ( 0.000 -2.322 -2.349) 3.303 4.391 ( 0.000 -2.322 2.349) 3.303 4.831 ( -0.000 8.247 -11.287) 13.979 4.831 ( -0.000 8.247 11.287) 13.979 6.254 ( 0.000 -3.874 -3.418) 5.167 6.254 ( 0.000 -3.874 3.418) 5.167 6.487 ( 0.000 -4.590 -5.386) 7.077 6.487 ( 0.000 -4.590 5.386) 7.077 6.724 ( -0.000 1.610 -0.821) 1.807 6.724 ( -0.000 1.610 0.821) 1.807 7.861 ( -0.000 0.026 -4.445) 4.445 7.861 ( -0.000 0.026 4.445) 4.445 8.829 ( 0.000 -10.038 -15.874) 18.782 8.829 ( 0.000 -10.038 15.874) 18.782 25.514 ( 0.000 -0.107 -0.178) 0.207 25.514 ( 0.000 -0.107 0.178) 0.207 ======================= Grid point 458 (140/155) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 10.888 -0.000 -9.345) 14.349 2.356 ( 10.888 -0.000 9.345) 14.349 2.670 ( 16.330 -0.000 -10.497) 19.413 2.670 ( 16.330 -0.000 10.497) 19.413 3.294 ( 2.834 -0.000 -13.770) 14.059 3.294 ( 2.834 -0.000 13.770) 14.059 3.848 ( -7.058 0.000 -8.565) 11.099 3.848 ( -7.058 0.000 8.565) 11.099 4.806 ( 11.131 -0.000 -1.328) 11.210 4.806 ( 11.131 -0.000 1.328) 11.210 4.921 ( 11.311 -0.000 -13.486) 17.602 4.921 ( 11.311 -0.000 13.486) 17.602 6.157 ( -4.968 0.000 -1.295) 5.134 6.157 ( -4.968 0.000 1.295) 5.134 6.440 ( -2.826 0.000 -0.802) 2.938 6.440 ( -2.826 0.000 0.802) 2.938 6.858 ( 2.242 -0.000 -3.307) 3.995 6.858 ( 2.242 -0.000 3.307) 3.995 7.850 ( -1.643 0.000 -3.729) 4.075 7.850 ( -1.643 0.000 3.729) 4.075 8.340 ( -15.510 0.000 -18.436) 24.092 8.340 ( -15.510 0.000 18.436) 24.092 25.500 ( -0.401 0.000 -0.024) 0.401 25.500 ( -0.401 0.000 0.024) 0.401 ======================= Grid point 460 (141/155) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 10.800 2.947 -9.136) 14.450 2.501 ( 10.800 2.947 9.136) 14.450 2.909 ( 16.238 -0.015 -6.503) 17.492 2.909 ( 16.238 -0.015 6.503) 17.492 3.369 ( 4.459 -2.124 -9.246) 10.482 3.369 ( 4.459 -2.124 9.246) 10.482 3.722 ( -12.116 -2.265 -3.900) 12.928 3.722 ( -12.116 -2.265 3.900) 12.928 4.907 ( 9.613 5.806 -3.937) 11.900 4.907 ( 9.613 5.806 3.937) 11.900 5.168 ( 13.095 -6.033 -14.554) 20.486 5.168 ( 13.095 -6.033 14.554) 20.486 6.085 ( -4.741 -0.361 -1.128) 4.887 6.085 ( -4.741 -0.361 1.128) 4.887 6.367 ( -5.296 1.656 -2.069) 5.922 6.367 ( -5.296 1.656 2.069) 5.922 6.901 ( 3.989 -0.161 -4.235) 5.820 6.901 ( 3.989 -0.161 4.235) 5.820 7.808 ( -5.071 -0.421 -7.116) 8.748 7.808 ( -5.071 -0.421 7.116) 8.748 8.113 ( -10.958 2.958 -15.051) 18.851 8.113 ( -10.958 2.958 15.051) 18.851 25.494 ( -0.390 -0.058 -0.096) 0.406 25.494 ( -0.390 -0.058 0.096) 0.406 ======================= Grid point 462 (142/155) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 9.289 6.740 -10.720) 15.705 2.580 ( 9.289 6.740 10.720) 15.705 3.113 ( 10.673 3.546 -6.499) 12.990 3.113 ( 10.673 3.546 6.499) 12.990 3.467 ( 4.675 -2.196 -3.148) 6.049 3.467 ( 4.675 -2.196 3.148) 6.049 3.603 ( -9.129 -6.880 -3.539) 11.967 3.603 ( -9.129 -6.880 3.539) 11.967 4.924 ( 6.604 8.537 -3.095) 11.228 4.924 ( 6.604 8.537 3.095) 11.228 5.417 ( 8.173 -4.891 -8.706) 12.904 5.417 ( 8.173 -4.891 8.706) 12.904 6.035 ( -3.972 -1.653 -2.919) 5.199 6.035 ( -3.972 -1.653 2.919) 5.199 6.249 ( -6.311 2.135 -3.243) 7.410 6.249 ( -6.311 2.135 3.243) 7.410 6.995 ( 7.870 -0.354 -7.031) 10.559 6.995 ( 7.870 -0.354 7.031) 10.559 7.697 ( -9.987 -0.838 -12.182) 15.774 7.697 ( -9.987 -0.838 12.182) 15.774 7.972 ( -2.747 2.394 -4.532) 5.815 7.972 ( -2.747 2.394 4.532) 5.815 25.490 ( -0.316 -0.154 -0.198) 0.403 25.490 ( -0.316 -0.154 0.198) 0.403 ======================= Grid point 464 (143/155) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 6.584 9.171 -7.048) 13.309 2.583 ( 6.584 9.171 7.048) 13.309 3.032 ( -5.236 9.907 -2.674) 11.520 3.032 ( -5.236 9.907 2.674) 11.520 3.603 ( -4.350 -13.624 -2.619) 14.540 3.603 ( -4.350 -13.624 2.619) 14.540 3.686 ( 14.161 1.739 -8.351) 16.532 3.686 ( 14.161 1.739 8.351) 16.532 4.880 ( 4.218 7.995 -2.940) 9.506 4.880 ( 4.218 7.995 2.940) 9.506 5.502 ( -1.920 0.751 -1.357) 2.468 5.502 ( -1.920 0.751 1.357) 2.468 6.005 ( -3.014 -1.328 -2.494) 4.132 6.005 ( -3.014 -1.328 2.494) 4.132 6.154 ( -3.018 0.299 -4.426) 5.365 6.154 ( -3.018 0.299 4.426) 5.365 7.079 ( 4.502 4.790 -11.483) 13.232 7.079 ( 4.502 4.790 11.483) 13.232 7.644 ( -2.687 -8.711 -7.230) 11.635 7.644 ( -2.687 -8.711 7.230) 11.635 7.936 ( 0.145 0.728 -0.927) 1.188 7.936 ( 0.145 0.728 0.927) 1.188 25.490 ( -0.197 -0.281 -0.273) 0.439 25.490 ( -0.197 -0.281 0.273) 0.439 ======================= Grid point 466 (144/155) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 2.917 9.778 -4.806) 11.279 2.516 ( 2.917 9.778 4.806) 11.279 2.775 ( -7.632 11.096 -3.146) 13.830 2.775 ( -7.632 11.096 3.146) 13.830 3.693 ( -3.811 -8.518 -5.951) 11.068 3.693 ( -3.811 -8.518 5.951) 11.068 3.904 ( 16.305 1.499 -6.136) 17.486 3.904 ( 16.305 1.499 6.136) 17.486 4.804 ( -1.163 8.177 -2.789) 8.717 4.804 ( -1.163 8.177 2.789) 8.717 5.358 ( -6.046 7.734 -5.927) 11.467 5.358 ( -6.046 7.734 5.927) 11.467 6.008 ( -0.914 -3.438 -2.247) 4.208 6.008 ( -0.914 -3.438 2.247) 4.208 6.151 ( 0.057 -2.381 -6.910) 7.309 6.151 ( 0.057 -2.381 6.910) 7.309 6.997 ( -1.671 6.818 -10.535) 12.659 6.997 ( -1.671 6.818 10.535) 12.659 7.815 ( 2.176 -8.186 -8.423) 11.945 7.815 ( 2.176 -8.186 8.423) 11.945 7.976 ( 3.651 -6.108 -7.446) 10.299 7.976 ( 3.651 -6.108 7.446) 10.299 25.493 ( -0.070 -0.412 -0.314) 0.522 25.493 ( -0.070 -0.412 0.314) 0.522 ======================= Grid point 468 (145/155) ======================= q-point: (-0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 0.079 9.319 -4.059) 10.165 2.399 ( 0.079 9.319 4.059) 10.165 2.520 ( -4.643 10.975 -11.875) 16.824 2.520 ( -4.643 10.975 11.875) 16.824 3.753 ( 0.478 -3.682 -10.038) 10.702 3.753 ( 0.478 -3.682 10.038) 10.702 4.100 ( 13.127 2.209 -7.197) 15.132 4.100 ( 13.127 2.209 7.197) 15.132 4.543 ( -12.256 13.338 -10.724) 21.051 4.543 ( -12.256 13.338 10.724) 21.051 5.201 ( -0.013 7.677 -6.441) 10.021 5.201 ( -0.013 7.677 6.441) 10.021 6.060 ( -0.392 -4.620 -3.573) 5.854 6.060 ( -0.392 -4.620 3.573) 5.854 6.215 ( 1.114 -5.212 -9.356) 10.768 6.215 ( 1.114 -5.212 9.356) 10.768 6.880 ( -1.909 5.236 -6.322) 8.428 6.880 ( -1.909 5.236 6.322) 8.428 7.866 ( -0.055 -0.399 -3.176) 3.202 7.866 ( -0.055 -0.399 3.176) 3.202 8.220 ( 4.609 -14.525 -16.388) 22.379 8.220 ( 4.609 -14.525 16.388) 22.379 25.499 ( 0.015 -0.486 -0.309) 0.576 25.499 ( 0.015 -0.486 0.309) 0.576 ======================= Grid point 470 (146/155) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -0.000 9.962 -12.608) 16.069 2.258 ( -0.000 9.962 12.608) 16.069 2.343 ( -0.000 8.781 -24.235) 25.777 2.343 ( -0.000 8.781 24.235) 25.777 3.806 ( 0.000 -1.178 -13.072) 13.125 3.806 ( 0.000 -1.178 13.072) 13.125 4.074 ( -0.000 20.775 -20.090) 28.900 4.074 ( -0.000 20.775 20.090) 28.900 4.304 ( 0.000 -2.901 -4.869) 5.667 4.304 ( 0.000 -2.901 4.869) 5.667 5.091 ( -0.000 8.739 -8.219) 11.997 5.091 ( -0.000 8.739 8.219) 11.997 6.124 ( 0.000 -4.792 -3.475) 5.920 6.124 ( 0.000 -4.792 3.475) 5.920 6.315 ( 0.000 -6.706 -9.239) 11.416 6.315 ( 0.000 -6.706 9.239) 11.416 6.799 ( -0.000 3.862 -3.759) 5.389 6.799 ( -0.000 3.862 3.759) 5.389 7.865 ( -0.000 0.222 -3.649) 3.656 7.865 ( -0.000 0.222 3.649) 3.656 8.467 ( 0.000 -14.450 -16.758) 22.127 8.467 ( 0.000 -14.450 16.758) 22.127 25.506 ( 0.000 -0.433 -0.251) 0.501 25.506 ( 0.000 -0.433 0.251) 0.501 ======================= Grid point 480 (147/155) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 11.121 -0.000 -1.716) 11.253 2.694 ( 11.121 -0.000 1.716) 11.253 3.117 ( 12.343 -0.000 -0.314) 12.347 3.117 ( 12.343 -0.000 0.314) 12.347 3.433 ( 3.116 -0.000 -7.065) 7.721 3.433 ( 3.116 -0.000 7.065) 7.721 3.531 ( -8.451 0.000 -2.367) 8.776 3.531 ( -8.451 0.000 2.367) 8.776 5.063 ( 5.931 -0.000 -1.687) 6.166 5.063 ( 5.931 -0.000 1.687) 6.166 5.352 ( 15.643 -0.000 -13.424) 20.613 5.352 ( 15.643 -0.000 13.424) 20.613 6.003 ( -5.520 0.000 -1.664) 5.766 6.003 ( -5.520 0.000 1.664) 5.766 6.275 ( -8.015 0.000 -0.980) 8.075 6.275 ( -8.015 0.000 0.980) 8.075 6.969 ( 5.799 -0.000 -5.909) 8.279 6.969 ( 5.799 -0.000 5.909) 8.279 7.694 ( -9.684 0.000 -15.131) 17.964 7.694 ( -9.684 0.000 15.131) 17.964 8.017 ( -4.857 0.000 -7.926) 9.296 8.017 ( -4.857 0.000 7.926) 9.296 25.488 ( -0.372 0.000 -0.141) 0.398 25.488 ( -0.372 0.000 0.141) 0.398 ======================= Grid point 482 (148/155) ======================= q-point: ( 0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 7.660 4.646 -7.755) 11.849 2.803 ( 7.660 4.646 7.755) 11.849 3.238 ( -0.532 1.391 -5.032) 5.247 3.238 ( -0.532 1.391 5.032) 5.247 3.316 ( -6.969 -2.147 -1.944) 7.547 3.316 ( -6.969 -2.147 1.944) 7.547 3.662 ( 15.513 -2.624 -5.513) 16.672 3.662 ( 15.513 -2.624 5.513) 16.672 5.085 ( 1.426 4.754 -1.757) 5.265 5.085 ( 1.426 4.754 1.757) 5.265 5.541 ( 9.678 2.399 -7.670) 12.579 5.541 ( 9.678 2.399 7.670) 12.579 5.950 ( -2.871 -2.217 -3.090) 4.765 5.950 ( -2.871 -2.217 3.090) 4.765 6.159 ( -6.799 -0.203 -1.752) 7.024 6.159 ( -6.799 -0.203 1.752) 7.024 7.085 ( 7.322 -2.561 -8.886) 11.796 7.085 ( 7.322 -2.561 8.886) 11.796 7.536 ( -10.601 0.046 -17.036) 20.065 7.536 ( -10.601 0.046 17.036) 20.065 7.966 ( -1.428 0.901 -2.260) 2.821 7.966 ( -1.428 0.901 2.260) 2.821 25.484 ( -0.297 -0.112 -0.229) 0.392 25.484 ( -0.297 -0.112 0.229) 0.392 ======================= Grid point 484 (149/155) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 0.285 7.083 -7.985) 10.678 2.777 ( 0.285 7.083 7.985) 10.678 3.086 ( -2.717 9.365 -4.350) 10.678 3.086 ( -2.717 9.365 4.350) 10.678 3.363 ( -3.270 -9.329 -4.684) 10.939 3.363 ( -3.270 -9.329 4.684) 10.939 3.957 ( 18.380 -1.115 -7.384) 19.839 3.957 ( 18.380 -1.115 7.384) 19.839 4.989 ( -3.283 5.252 -3.071) 6.913 4.989 ( -3.283 5.252 3.071) 6.913 5.554 ( 1.619 6.459 -3.354) 7.456 5.554 ( 1.619 6.459 3.354) 7.456 5.951 ( -1.692 -1.043 -4.068) 4.528 5.951 ( -1.692 -1.043 4.068) 4.528 6.109 ( -1.197 -1.189 -4.399) 4.712 6.109 ( -1.197 -1.189 4.399) 4.712 7.171 ( -0.065 3.350 -14.424) 14.808 7.171 ( -0.065 3.350 14.424) 14.808 7.481 ( -1.034 -9.627 -11.320) 14.896 7.481 ( -1.034 -9.627 11.320) 14.896 7.945 ( -0.103 0.482 -0.590) 0.769 7.945 ( -0.103 0.482 0.590) 0.769 25.483 ( -0.188 -0.255 -0.318) 0.449 25.483 ( -0.188 -0.255 0.318) 0.449 ======================= Grid point 486 (150/155) ======================= q-point: (-0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( -2.951 7.000 -6.974) 10.313 2.645 ( -2.951 7.000 6.974) 10.313 2.897 ( 0.297 15.032 -10.081) 18.102 2.897 ( 0.297 15.032 10.081) 18.102 3.475 ( -2.627 -12.273 -0.493) 12.561 3.475 ( -2.627 -12.273 0.493) 12.561 4.190 ( 13.698 2.320 -8.891) 16.494 4.190 ( 13.698 2.320 8.891) 16.494 4.856 ( -5.008 5.937 -3.363) 8.464 4.856 ( -5.008 5.937 3.363) 8.464 5.432 ( -0.979 9.530 -6.543) 11.602 5.432 ( -0.979 9.530 6.543) 11.602 5.952 ( -0.975 -2.723 -4.508) 5.356 5.952 ( -0.975 -2.723 4.508) 5.356 6.126 ( 0.550 -1.074 -8.238) 8.325 6.126 ( 0.550 -1.074 8.238) 8.325 7.053 ( -2.966 6.171 -12.396) 14.161 7.053 ( -2.966 6.171 12.396) 14.161 7.696 ( 2.690 -13.352 -13.754) 19.357 7.696 ( 2.690 -13.352 13.754) 19.357 7.954 ( 0.759 -1.706 -2.958) 3.498 7.954 ( 0.759 -1.706 2.958) 3.498 25.486 ( -0.073 -0.401 -0.378) 0.556 25.486 ( -0.073 -0.401 0.378) 0.556 ======================= Grid point 488 (151/155) ======================= q-point: (-0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -0.000 7.747 -8.447) 11.462 2.516 ( -0.000 7.747 8.447) 11.462 2.678 ( -0.000 14.792 -15.628) 21.518 2.678 ( -0.000 14.792 15.628) 21.518 3.625 ( 0.000 -10.919 -3.705) 11.530 3.625 ( 0.000 -10.919 3.705) 11.530 4.282 ( -0.000 1.226 -10.263) 10.336 4.282 ( -0.000 1.226 10.263) 10.336 4.642 ( -0.000 15.947 -6.241) 17.125 4.642 ( -0.000 15.947 6.241) 17.125 5.305 ( -0.000 7.091 -5.379) 8.900 5.305 ( -0.000 7.091 5.379) 8.900 5.996 ( 0.000 -3.981 -4.602) 6.085 5.996 ( 0.000 -3.981 4.602) 6.085 6.158 ( 0.000 -3.300 -10.192) 10.713 6.158 ( 0.000 -3.300 10.192) 10.713 6.944 ( -0.000 5.904 -8.844) 10.634 6.944 ( -0.000 5.904 8.844) 10.634 7.843 ( 0.000 -3.964 -5.500) 6.780 7.843 ( 0.000 -3.964 5.500) 6.780 8.057 ( 0.000 -11.694 -13.194) 17.630 8.057 ( 0.000 -11.694 13.194) 17.630 25.492 ( 0.000 -0.502 -0.380) 0.630 25.492 ( 0.000 -0.502 0.380) 0.630 ======================= Grid point 502 (152/155) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -1.928 0.000 -3.554) 4.043 2.886 ( -1.928 0.000 3.554) 4.043 3.116 ( -4.873 0.000 -4.130) 6.388 3.116 ( -4.873 0.000 4.130) 6.388 3.358 ( 2.848 -0.000 -8.524) 8.988 3.358 ( 2.848 -0.000 8.524) 8.988 3.896 ( 19.157 -0.000 -4.359) 19.647 3.896 ( 19.157 -0.000 4.359) 19.647 5.074 ( -7.634 0.000 -2.696) 8.096 5.074 ( -7.634 0.000 2.696) 8.096 5.684 ( 4.756 -0.000 -5.657) 7.390 5.684 ( 4.756 -0.000 5.657) 7.390 5.936 ( 2.615 -0.000 -1.314) 2.927 5.936 ( 2.615 -0.000 1.314) 2.927 6.074 ( -2.628 0.000 -1.681) 3.120 6.074 ( -2.628 0.000 1.681) 3.120 7.156 ( 5.183 -0.000 -10.166) 11.411 7.156 ( 5.183 -0.000 10.166) 11.411 7.389 ( -9.003 0.000 -17.173) 19.390 7.389 ( -9.003 0.000 17.173) 19.390 7.956 ( -0.731 0.000 -0.544) 0.911 7.956 ( -0.731 0.000 0.544) 0.911 25.479 ( -0.220 0.000 -0.260) 0.340 25.479 ( -0.220 0.000 0.260) 0.340 ======================= Grid point 504 (153/155) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( -5.283 2.938 -4.695) 7.654 2.788 ( -5.283 2.938 4.695) 7.654 3.142 ( 1.667 -4.699 -4.099) 6.455 3.142 ( 1.667 -4.699 4.099) 6.455 3.325 ( 0.047 7.562 -8.464) 11.350 3.325 ( 0.047 7.562 8.464) 11.350 4.193 ( 16.691 -1.462 -3.999) 17.226 4.193 ( 16.691 -1.462 3.999) 17.226 4.910 ( -11.371 -0.108 -6.473) 13.085 4.910 ( -11.371 -0.108 6.473) 13.085 5.699 ( 3.691 6.395 -3.632) 8.229 5.699 ( 3.691 6.395 3.632) 8.229 5.913 ( -3.437 0.209 -4.807) 5.913 5.913 ( -3.437 0.209 4.807) 5.913 6.117 ( 3.921 -0.270 -5.928) 7.112 6.117 ( 3.921 -0.270 5.928) 7.112 7.183 ( -2.719 2.019 -15.522) 15.887 7.183 ( -2.719 2.019 15.522) 15.887 7.351 ( 0.349 -7.494 -11.566) 13.786 7.351 ( 0.349 -7.494 11.566) 13.786 7.947 ( -0.196 0.165 -0.529) 0.588 7.947 ( -0.196 0.165 0.529) 0.588 25.478 ( -0.110 -0.144 -0.313) 0.362 25.478 ( -0.110 -0.144 0.313) 0.362 ======================= Grid point 506 (154/155) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( -0.000 4.520 -5.279) 6.950 2.693 ( -0.000 4.520 5.279) 6.950 3.138 ( -0.000 15.399 -9.296) 17.987 3.138 ( -0.000 15.399 9.296) 17.987 3.285 ( 0.000 -10.835 -1.856) 10.993 3.285 ( 0.000 -10.835 1.856) 10.993 4.329 ( -0.000 1.498 -7.146) 7.302 4.329 ( -0.000 1.498 7.146) 7.302 4.834 ( 0.000 -1.418 -9.931) 10.032 4.834 ( 0.000 -1.418 9.931) 10.032 5.589 ( -0.000 11.735 -6.740) 13.533 5.589 ( -0.000 11.735 6.740) 13.533 5.904 ( 0.000 -2.368 -5.854) 6.315 5.904 ( 0.000 -2.368 5.854) 6.315 6.136 ( -0.000 0.981 -8.051) 8.111 6.136 ( -0.000 0.981 8.051) 8.111 7.103 ( -0.000 4.563 -13.758) 14.495 7.103 ( -0.000 4.563 13.758) 14.495 7.521 ( 0.000 -13.287 -13.895) 19.225 7.521 ( 0.000 -13.287 13.895) 19.225 7.946 ( 0.000 -0.214 -1.259) 1.278 7.946 ( 0.000 -0.214 1.259) 1.278 25.480 ( 0.000 -0.291 -0.367) 0.469 25.480 ( 0.000 -0.291 0.367) 0.469 ======================= Grid point 526 (155/155) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 0.000 -0.000 -3.546) 3.546 2.764 ( 0.000 -0.000 3.546) 3.546 3.109 ( 0.000 -0.000 -4.149) 4.149 3.109 ( 0.000 -0.000 4.149) 4.149 3.397 ( 0.000 -0.000 -8.446) 8.446 3.397 ( 0.000 -0.000 8.446) 8.446 4.352 ( 0.000 -0.000 -2.113) 2.113 4.352 ( 0.000 -0.000 2.113) 2.113 4.770 ( 0.000 -0.000 -10.520) 10.520 4.770 ( 0.000 -0.000 10.520) 10.520 5.793 ( 0.000 -0.000 -0.710) 0.710 5.793 ( 0.000 -0.000 0.710) 0.710 5.868 ( 0.000 -0.000 -6.378) 6.378 5.868 ( 0.000 -0.000 6.378) 6.378 6.161 ( 0.000 -0.000 -7.343) 7.343 6.161 ( 0.000 -0.000 7.343) 7.343 7.173 ( 0.000 -0.000 -15.735) 15.735 7.173 ( 0.000 -0.000 15.735) 15.735 7.295 ( 0.000 -0.000 -9.573) 9.573 7.295 ( 0.000 -0.000 9.573) 9.573 7.946 ( 0.000 -0.000 -0.653) 0.653 7.946 ( 0.000 -0.000 0.653) 0.653 25.476 ( 0.000 -0.000 -0.302) 0.302 25.476 ( 0.000 -0.000 0.302) 0.302 =================== 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 3/19200 10.0 1813.357 1896.336 2764.460 0.000 0.000 -0.000 3/19200 20.0 471.702 466.515 424.285 0.000 0.000 -0.000 3/19200 30.0 134.849 126.596 122.791 0.000 0.000 -0.000 3/19200 40.0 60.940 56.666 55.708 0.000 0.000 -0.000 3/19200 50.0 35.174 32.702 32.378 0.000 0.000 -0.000 3/19200 60.0 23.595 21.942 21.866 0.000 0.000 -0.000 3/19200 70.0 17.449 16.213 16.259 0.000 0.000 -0.000 3/19200 80.0 13.775 12.780 12.892 0.000 0.000 -0.000 3/19200 90.0 11.377 10.537 10.685 0.000 0.000 -0.000 3/19200 100.0 9.703 8.971 9.140 0.000 0.000 -0.000 3/19200 110.0 8.472 7.822 8.001 0.000 0.000 -0.000 3/19200 120.0 7.531 6.944 7.128 0.000 0.000 -0.000 3/19200 130.0 6.788 6.252 6.436 0.000 0.000 -0.000 3/19200 140.0 6.185 5.691 5.874 0.000 0.000 -0.000 3/19200 150.0 5.686 5.228 5.408 0.000 0.000 -0.000 3/19200 160.0 5.265 4.838 5.014 0.000 0.000 -0.000 3/19200 170.0 4.905 4.505 4.676 0.000 0.000 -0.000 3/19200 180.0 4.594 4.217 4.384 0.000 0.000 -0.000 3/19200 190.0 4.321 3.965 4.127 0.000 0.000 -0.000 3/19200 200.0 4.081 3.743 3.900 0.000 0.000 -0.000 3/19200 210.0 3.866 3.545 3.698 0.000 0.000 -0.000 3/19200 220.0 3.674 3.368 3.516 0.000 0.000 -0.000 3/19200 230.0 3.501 3.209 3.352 0.000 0.000 -0.000 3/19200 240.0 3.344 3.064 3.204 0.000 0.000 -0.000 3/19200 250.0 3.201 2.933 3.068 0.000 0.000 -0.000 3/19200 260.0 3.070 2.812 2.943 0.000 0.000 -0.000 3/19200 270.0 2.950 2.701 2.829 0.000 0.000 -0.000 3/19200 280.0 2.838 2.599 2.723 0.000 0.000 -0.000 3/19200 290.0 2.736 2.505 2.625 0.000 0.000 -0.000 3/19200 300.0 2.640 2.417 2.534 0.000 0.000 -0.000 3/19200 310.0 2.551 2.336 2.450 0.000 0.000 -0.000 3/19200 320.0 2.468 2.259 2.370 0.000 0.000 -0.000 3/19200 330.0 2.391 2.188 2.296 0.000 0.000 -0.000 3/19200 340.0 2.318 2.121 2.227 0.000 0.000 -0.000 3/19200 350.0 2.249 2.058 2.161 0.000 0.000 -0.000 3/19200 360.0 2.185 1.999 2.100 0.000 0.000 -0.000 3/19200 370.0 2.124 1.944 2.042 0.000 0.000 -0.000 3/19200 380.0 2.067 1.891 1.987 0.000 0.000 -0.000 3/19200 390.0 2.012 1.841 1.935 0.000 0.000 -0.000 3/19200 400.0 1.961 1.794 1.885 0.000 0.000 -0.000 3/19200 410.0 1.912 1.749 1.838 0.000 0.000 -0.000 3/19200 420.0 1.865 1.706 1.794 0.000 0.000 -0.000 3/19200 430.0 1.821 1.666 1.751 0.000 0.000 -0.000 3/19200 440.0 1.779 1.627 1.711 0.000 0.000 -0.000 3/19200 450.0 1.738 1.590 1.672 0.000 0.000 -0.000 3/19200 460.0 1.700 1.555 1.635 0.000 0.000 -0.000 3/19200 470.0 1.663 1.521 1.600 0.000 0.000 -0.000 3/19200 480.0 1.628 1.489 1.566 0.000 0.000 -0.000 3/19200 490.0 1.594 1.458 1.534 0.000 0.000 -0.000 3/19200 500.0 1.562 1.428 1.503 0.000 0.000 -0.000 3/19200 510.0 1.531 1.400 1.473 0.000 0.000 -0.000 3/19200 520.0 1.501 1.372 1.445 0.000 0.000 -0.000 3/19200 530.0 1.472 1.346 1.417 0.000 0.000 -0.000 3/19200 540.0 1.444 1.321 1.390 0.000 0.000 -0.000 3/19200 550.0 1.418 1.297 1.365 0.000 0.000 -0.000 3/19200 560.0 1.392 1.273 1.340 0.000 0.000 -0.000 3/19200 570.0 1.368 1.250 1.317 0.000 0.000 -0.000 3/19200 580.0 1.344 1.229 1.294 0.000 0.000 -0.000 3/19200 590.0 1.321 1.208 1.272 0.000 0.000 -0.000 3/19200 600.0 1.298 1.187 1.250 0.000 0.000 -0.000 3/19200 610.0 1.277 1.168 1.230 0.000 0.000 -0.000 3/19200 620.0 1.256 1.149 1.210 0.000 0.000 -0.000 3/19200 630.0 1.236 1.130 1.190 0.000 0.000 -0.000 3/19200 640.0 1.217 1.112 1.172 0.000 0.000 -0.000 3/19200 650.0 1.198 1.095 1.153 0.000 0.000 -0.000 3/19200 660.0 1.179 1.078 1.136 0.000 0.000 -0.000 3/19200 670.0 1.162 1.062 1.119 0.000 0.000 -0.000 3/19200 680.0 1.144 1.046 1.102 0.000 0.000 -0.000 3/19200 690.0 1.128 1.031 1.086 0.000 0.000 -0.000 3/19200 700.0 1.112 1.016 1.071 0.000 0.000 -0.000 3/19200 710.0 1.096 1.002 1.055 0.000 0.000 -0.000 3/19200 720.0 1.080 0.988 1.041 0.000 0.000 -0.000 3/19200 730.0 1.066 0.974 1.026 0.000 0.000 -0.000 3/19200 740.0 1.051 0.961 1.012 0.000 0.000 -0.000 3/19200 750.0 1.037 0.948 0.999 0.000 0.000 -0.000 3/19200 760.0 1.023 0.935 0.986 0.000 0.000 -0.000 3/19200 770.0 1.010 0.923 0.973 0.000 0.000 -0.000 3/19200 780.0 0.997 0.911 0.960 0.000 0.000 -0.000 3/19200 790.0 0.984 0.900 0.948 0.000 0.000 -0.000 3/19200 800.0 0.972 0.888 0.936 0.000 0.000 -0.000 3/19200 810.0 0.960 0.877 0.925 0.000 0.000 -0.000 3/19200 820.0 0.948 0.867 0.913 0.000 0.000 -0.000 3/19200 830.0 0.937 0.856 0.902 0.000 0.000 -0.000 3/19200 840.0 0.925 0.846 0.891 0.000 0.000 -0.000 3/19200 850.0 0.914 0.836 0.881 0.000 0.000 -0.000 3/19200 860.0 0.904 0.826 0.871 0.000 0.000 -0.000 3/19200 870.0 0.893 0.816 0.861 0.000 0.000 -0.000 3/19200 880.0 0.883 0.807 0.851 0.000 0.000 -0.000 3/19200 890.0 0.873 0.798 0.841 0.000 0.000 -0.000 3/19200 900.0 0.863 0.789 0.832 0.000 0.000 -0.000 3/19200 910.0 0.854 0.780 0.823 0.000 0.000 -0.000 3/19200 920.0 0.845 0.772 0.814 0.000 0.000 -0.000 3/19200 930.0 0.835 0.764 0.805 0.000 0.000 -0.000 3/19200 940.0 0.827 0.755 0.796 0.000 0.000 -0.000 3/19200 950.0 0.818 0.747 0.788 0.000 0.000 -0.000 3/19200 960.0 0.809 0.740 0.780 0.000 0.000 -0.000 3/19200 970.0 0.801 0.732 0.772 0.000 0.000 -0.000 3/19200 980.0 0.793 0.724 0.764 0.000 0.000 -0.000 3/19200 990.0 0.785 0.717 0.756 0.000 0.000 -0.000 3/19200 1000.0 0.777 0.710 0.748 0.000 0.000 -0.000 3/19200 Thermal conductivity related properties were written into "kappa-m10108.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:14:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|