----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:32:34]------------------------- 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: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.622281685000000 -3.691092665000001 0.000000000000000 b 4.622281685000000 3.691092665000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.923851240000000 Atomic positions (fractional): *1 Na 0.98853303170422 0.65371316917527 0.25000000000000 22.990 2 Na 0.01146696829578 0.34628683082473 0.75000000000000 22.990 3 Na 0.34628683082473 0.01146696829578 0.25000000000000 22.990 4 Na 0.65371316917526 0.98853303170422 0.75000000000000 22.990 *5 Sb 0.20102224396297 0.79897775603703 0.75000000000000 121.760 6 Sb 0.79897775603703 0.20102224396297 0.25000000000000 121.760 *7 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.244563370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.382185330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.923851240000000 Atomic positions (fractional): *1 Na 0.82112310043974 0.83259006873552 0.25000000000000 22.990 > 1 2 Na 0.17887689956026 0.16740993126448 0.75000000000000 22.990 > 2 3 Na 0.17887689956026 0.83259006873552 0.25000000000000 22.990 > 3 4 Na 0.82112310043974 0.16740993126448 0.75000000000000 22.990 > 4 5 Na 0.32112310043974 0.33259006873552 0.25000000000000 22.990 > 1 6 Na 0.67887689956026 0.66740993126448 0.75000000000000 22.990 > 2 7 Na 0.67887689956026 0.33259006873552 0.25000000000000 22.990 > 3 8 Na 0.32112310043974 0.66740993126448 0.75000000000000 22.990 > 4 *9 Sb 0.50000000000000 0.29897775603703 0.75000000000000 121.760 > 5 10 Sb 0.50000000000000 0.70102224396297 0.25000000000000 121.760 > 6 11 Sb 0.00000000000000 0.79897775603703 0.75000000000000 121.760 > 5 12 Sb 0.00000000000000 0.20102224396297 0.25000000000000 121.760 > 6 *13 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 7 14 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 8 15 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 7 16 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.489126740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.764370660000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847702480000001 Atomic positions (fractional): *1 Na 0.41056155021987 0.41629503436776 0.12500000000000 22.990 > 1 2 Na 0.91056155021987 0.41629503436776 0.12500000000000 22.990 > 1 3 Na 0.41056155021987 0.91629503436776 0.12500000000000 22.990 > 1 4 Na 0.91056155021987 0.91629503436776 0.12500000000000 22.990 > 1 5 Na 0.41056155021987 0.41629503436776 0.62500000000000 22.990 > 1 6 Na 0.91056155021987 0.41629503436776 0.62500000000000 22.990 > 1 7 Na 0.41056155021987 0.91629503436776 0.62500000000000 22.990 > 1 8 Na 0.91056155021987 0.91629503436776 0.62500000000000 22.990 > 1 9 Na 0.08943844978013 0.08370496563224 0.37500000000000 22.990 > 2 10 Na 0.58943844978013 0.08370496563224 0.37500000000000 22.990 > 2 11 Na 0.08943844978013 0.58370496563224 0.37500000000000 22.990 > 2 12 Na 0.58943844978013 0.58370496563224 0.37500000000000 22.990 > 2 13 Na 0.08943844978013 0.08370496563224 0.87500000000000 22.990 > 2 14 Na 0.58943844978013 0.08370496563224 0.87500000000000 22.990 > 2 15 Na 0.08943844978013 0.58370496563224 0.87500000000000 22.990 > 2 16 Na 0.58943844978013 0.58370496563224 0.87500000000000 22.990 > 2 17 Na 0.08943844978013 0.41629503436776 0.12500000000000 22.990 > 3 18 Na 0.58943844978013 0.41629503436776 0.12500000000000 22.990 > 3 19 Na 0.08943844978013 0.91629503436776 0.12500000000000 22.990 > 3 20 Na 0.58943844978013 0.91629503436776 0.12500000000000 22.990 > 3 21 Na 0.08943844978013 0.41629503436776 0.62500000000000 22.990 > 3 22 Na 0.58943844978013 0.41629503436776 0.62500000000000 22.990 > 3 23 Na 0.08943844978013 0.91629503436776 0.62500000000000 22.990 > 3 24 Na 0.58943844978013 0.91629503436776 0.62500000000000 22.990 > 3 25 Na 0.41056155021987 0.08370496563224 0.37500000000000 22.990 > 4 26 Na 0.91056155021987 0.08370496563224 0.37500000000000 22.990 > 4 27 Na 0.41056155021987 0.58370496563224 0.37500000000000 22.990 > 4 28 Na 0.91056155021987 0.58370496563224 0.37500000000000 22.990 > 4 29 Na 0.41056155021987 0.08370496563224 0.87500000000000 22.990 > 4 30 Na 0.91056155021987 0.08370496563224 0.87500000000000 22.990 > 4 31 Na 0.41056155021987 0.58370496563224 0.87500000000000 22.990 > 4 32 Na 0.91056155021987 0.58370496563224 0.87500000000000 22.990 > 4 33 Na 0.16056155021987 0.16629503436776 0.12500000000000 22.990 > 1 34 Na 0.66056155021987 0.16629503436776 0.12500000000000 22.990 > 1 35 Na 0.16056155021987 0.66629503436776 0.12500000000000 22.990 > 1 36 Na 0.66056155021987 0.66629503436776 0.12500000000000 22.990 > 1 37 Na 0.16056155021987 0.16629503436776 0.62500000000000 22.990 > 1 38 Na 0.66056155021987 0.16629503436776 0.62500000000000 22.990 > 1 39 Na 0.16056155021987 0.66629503436776 0.62500000000000 22.990 > 1 40 Na 0.66056155021987 0.66629503436776 0.62500000000000 22.990 > 1 41 Na 0.33943844978013 0.33370496563224 0.37500000000000 22.990 > 2 42 Na 0.83943844978013 0.33370496563224 0.37500000000000 22.990 > 2 43 Na 0.33943844978013 0.83370496563224 0.37500000000000 22.990 > 2 44 Na 0.83943844978013 0.83370496563224 0.37500000000000 22.990 > 2 45 Na 0.33943844978013 0.33370496563224 0.87500000000000 22.990 > 2 46 Na 0.83943844978013 0.33370496563224 0.87500000000000 22.990 > 2 47 Na 0.33943844978013 0.83370496563224 0.87500000000000 22.990 > 2 48 Na 0.83943844978013 0.83370496563224 0.87500000000000 22.990 > 2 49 Na 0.33943844978013 0.16629503436776 0.12500000000000 22.990 > 3 50 Na 0.83943844978013 0.16629503436776 0.12500000000000 22.990 > 3 51 Na 0.33943844978013 0.66629503436776 0.12500000000000 22.990 > 3 52 Na 0.83943844978013 0.66629503436776 0.12500000000000 22.990 > 3 53 Na 0.33943844978013 0.16629503436776 0.62500000000000 22.990 > 3 54 Na 0.83943844978013 0.16629503436776 0.62500000000000 22.990 > 3 55 Na 0.33943844978013 0.66629503436776 0.62500000000000 22.990 > 3 56 Na 0.83943844978013 0.66629503436776 0.62500000000000 22.990 > 3 57 Na 0.16056155021987 0.33370496563224 0.37500000000000 22.990 > 4 58 Na 0.66056155021987 0.33370496563224 0.37500000000000 22.990 > 4 59 Na 0.16056155021987 0.83370496563224 0.37500000000000 22.990 > 4 60 Na 0.66056155021987 0.83370496563224 0.37500000000000 22.990 > 4 61 Na 0.16056155021987 0.33370496563224 0.87500000000000 22.990 > 4 62 Na 0.66056155021987 0.33370496563224 0.87500000000000 22.990 > 4 63 Na 0.16056155021987 0.83370496563224 0.87500000000000 22.990 > 4 64 Na 0.66056155021987 0.83370496563224 0.87500000000000 22.990 > 4 *65 Sb 0.25000000000000 0.14948887801852 0.37500000000000 121.760 > 5 66 Sb 0.75000000000000 0.14948887801852 0.37500000000000 121.760 > 5 67 Sb 0.25000000000000 0.64948887801852 0.37500000000000 121.760 > 5 68 Sb 0.75000000000000 0.64948887801852 0.37500000000000 121.760 > 5 69 Sb 0.25000000000000 0.14948887801852 0.87500000000000 121.760 > 5 70 Sb 0.75000000000000 0.14948887801852 0.87500000000000 121.760 > 5 71 Sb 0.25000000000000 0.64948887801852 0.87500000000000 121.760 > 5 72 Sb 0.75000000000000 0.64948887801852 0.87500000000000 121.760 > 5 73 Sb 0.25000000000000 0.35051112198148 0.12500000000000 121.760 > 6 74 Sb 0.75000000000000 0.35051112198148 0.12500000000000 121.760 > 6 75 Sb 0.25000000000000 0.85051112198148 0.12500000000000 121.760 > 6 76 Sb 0.75000000000000 0.85051112198148 0.12500000000000 121.760 > 6 77 Sb 0.25000000000000 0.35051112198148 0.62500000000000 121.760 > 6 78 Sb 0.75000000000000 0.35051112198148 0.62500000000000 121.760 > 6 79 Sb 0.25000000000000 0.85051112198148 0.62500000000000 121.760 > 6 80 Sb 0.75000000000000 0.85051112198148 0.62500000000000 121.760 > 6 81 Sb 0.00000000000000 0.39948887801852 0.37500000000000 121.760 > 5 82 Sb 0.50000000000000 0.39948887801852 0.37500000000000 121.760 > 5 83 Sb 0.00000000000000 0.89948887801852 0.37500000000000 121.760 > 5 84 Sb 0.50000000000000 0.89948887801852 0.37500000000000 121.760 > 5 85 Sb 0.00000000000000 0.39948887801852 0.87500000000000 121.760 > 5 86 Sb 0.50000000000000 0.39948887801852 0.87500000000000 121.760 > 5 87 Sb 0.00000000000000 0.89948887801852 0.87500000000000 121.760 > 5 88 Sb 0.50000000000000 0.89948887801852 0.87500000000000 121.760 > 5 89 Sb 0.00000000000000 0.10051112198148 0.12500000000000 121.760 > 6 90 Sb 0.50000000000000 0.10051112198148 0.12500000000000 121.760 > 6 91 Sb 0.00000000000000 0.60051112198148 0.12500000000000 121.760 > 6 92 Sb 0.50000000000000 0.60051112198148 0.12500000000000 121.760 > 6 93 Sb 0.00000000000000 0.10051112198148 0.62500000000000 121.760 > 6 94 Sb 0.50000000000000 0.10051112198148 0.62500000000000 121.760 > 6 95 Sb 0.00000000000000 0.60051112198148 0.62500000000000 121.760 > 6 96 Sb 0.50000000000000 0.60051112198148 0.62500000000000 121.760 > 6 *97 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 7 98 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 7 99 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 7 100 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 7 101 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 7 102 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 7 103 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 7 104 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 7 105 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 8 106 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 8 107 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 8 108 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 8 109 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 8 110 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 8 111 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 8 112 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 8 113 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 7 114 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 7 115 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 7 116 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 7 117 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 7 118 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 7 119 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 7 120 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 7 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 8 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 8 123 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 8 124 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 8 125 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 8 126 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 8 127 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 8 128 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 88.5479228 0.0000000 0.0000000 0.0000000 20.1472199 0.0000000 0.0000000 0.0000000 61.8782021 -------------------------- Born effective charges -------------------------- 1 Na 1.1754901 0.1893703 0.0000000 -0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 2 Na 1.1754901 0.1893703 0.0000000 -0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 3 Na 1.1754901 -0.1893703 0.0000000 0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 4 Na 1.1754901 -0.1893703 0.0000000 0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 5 Sb -3.1700499 0.0000000 0.0000000 0.0000000 -4.1808204 0.0000000 0.0000000 0.0000000 -5.4760016 6 Sb -3.1700499 0.0000000 0.0000000 0.0000000 -4.1808204 0.0000000 0.0000000 0.0000000 -5.4760016 7 Au 0.8190696 0.0000000 0.0000000 0.0000000 1.4708602 0.4104776 0.0000000 5.8136013 2.0229014 8 Au 0.8190696 0.0000000 0.0000000 0.0000000 1.4708602 -0.4104776 0.0000000 -5.8136013 2.0229014 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 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: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.739 Solver_block: 160 / 160 - Time: 0.529 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.379 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yz) 0.00000000 (yz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 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: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:32:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:46]------------------------- 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: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.622281685000000 -3.691092665000001 0.000000000000000 b 4.622281685000000 3.691092665000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.923851240000000 Atomic positions (fractional): 1 Na 0.98853303170422 0.65371316917527 0.25000000000000 22.990 2 Na 0.01146696829578 0.34628683082473 0.75000000000000 22.990 3 Na 0.34628683082473 0.01146696829578 0.25000000000000 22.990 4 Na 0.65371316917526 0.98853303170422 0.75000000000000 22.990 5 Sb 0.20102224396297 0.79897775603703 0.75000000000000 121.760 6 Sb 0.79897775603703 0.20102224396297 0.25000000000000 121.760 7 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.489126740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.764370660000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847702480000001 Atomic positions (fractional): 1 Na 0.41056155021987 0.41629503436776 0.12500000000000 22.990 > 1 2 Na 0.91056155021987 0.41629503436776 0.12500000000000 22.990 > 1 3 Na 0.41056155021987 0.91629503436776 0.12500000000000 22.990 > 1 4 Na 0.91056155021987 0.91629503436776 0.12500000000000 22.990 > 1 5 Na 0.41056155021987 0.41629503436776 0.62500000000000 22.990 > 1 6 Na 0.91056155021987 0.41629503436776 0.62500000000000 22.990 > 1 7 Na 0.41056155021987 0.91629503436776 0.62500000000000 22.990 > 1 8 Na 0.91056155021987 0.91629503436776 0.62500000000000 22.990 > 1 9 Na 0.08943844978013 0.08370496563224 0.37500000000000 22.990 > 9 10 Na 0.58943844978013 0.08370496563224 0.37500000000000 22.990 > 9 11 Na 0.08943844978013 0.58370496563224 0.37500000000000 22.990 > 9 12 Na 0.58943844978013 0.58370496563224 0.37500000000000 22.990 > 9 13 Na 0.08943844978013 0.08370496563224 0.87500000000000 22.990 > 9 14 Na 0.58943844978013 0.08370496563224 0.87500000000000 22.990 > 9 15 Na 0.08943844978013 0.58370496563224 0.87500000000000 22.990 > 9 16 Na 0.58943844978013 0.58370496563224 0.87500000000000 22.990 > 9 17 Na 0.08943844978013 0.41629503436776 0.12500000000000 22.990 > 17 18 Na 0.58943844978013 0.41629503436776 0.12500000000000 22.990 > 17 19 Na 0.08943844978013 0.91629503436776 0.12500000000000 22.990 > 17 20 Na 0.58943844978013 0.91629503436776 0.12500000000000 22.990 > 17 21 Na 0.08943844978013 0.41629503436776 0.62500000000000 22.990 > 17 22 Na 0.58943844978013 0.41629503436776 0.62500000000000 22.990 > 17 23 Na 0.08943844978013 0.91629503436776 0.62500000000000 22.990 > 17 24 Na 0.58943844978013 0.91629503436776 0.62500000000000 22.990 > 17 25 Na 0.41056155021987 0.08370496563224 0.37500000000000 22.990 > 25 26 Na 0.91056155021987 0.08370496563224 0.37500000000000 22.990 > 25 27 Na 0.41056155021987 0.58370496563224 0.37500000000000 22.990 > 25 28 Na 0.91056155021987 0.58370496563224 0.37500000000000 22.990 > 25 29 Na 0.41056155021987 0.08370496563224 0.87500000000000 22.990 > 25 30 Na 0.91056155021987 0.08370496563224 0.87500000000000 22.990 > 25 31 Na 0.41056155021987 0.58370496563224 0.87500000000000 22.990 > 25 32 Na 0.91056155021987 0.58370496563224 0.87500000000000 22.990 > 25 33 Na 0.16056155021987 0.16629503436776 0.12500000000000 22.990 > 1 34 Na 0.66056155021987 0.16629503436776 0.12500000000000 22.990 > 1 35 Na 0.16056155021987 0.66629503436776 0.12500000000000 22.990 > 1 36 Na 0.66056155021987 0.66629503436776 0.12500000000000 22.990 > 1 37 Na 0.16056155021987 0.16629503436776 0.62500000000000 22.990 > 1 38 Na 0.66056155021987 0.16629503436776 0.62500000000000 22.990 > 1 39 Na 0.16056155021987 0.66629503436776 0.62500000000000 22.990 > 1 40 Na 0.66056155021987 0.66629503436776 0.62500000000000 22.990 > 1 41 Na 0.33943844978013 0.33370496563224 0.37500000000000 22.990 > 9 42 Na 0.83943844978013 0.33370496563224 0.37500000000000 22.990 > 9 43 Na 0.33943844978013 0.83370496563224 0.37500000000000 22.990 > 9 44 Na 0.83943844978013 0.83370496563224 0.37500000000000 22.990 > 9 45 Na 0.33943844978013 0.33370496563224 0.87500000000000 22.990 > 9 46 Na 0.83943844978013 0.33370496563224 0.87500000000000 22.990 > 9 47 Na 0.33943844978013 0.83370496563224 0.87500000000000 22.990 > 9 48 Na 0.83943844978013 0.83370496563224 0.87500000000000 22.990 > 9 49 Na 0.33943844978013 0.16629503436776 0.12500000000000 22.990 > 17 50 Na 0.83943844978013 0.16629503436776 0.12500000000000 22.990 > 17 51 Na 0.33943844978013 0.66629503436776 0.12500000000000 22.990 > 17 52 Na 0.83943844978013 0.66629503436776 0.12500000000000 22.990 > 17 53 Na 0.33943844978013 0.16629503436776 0.62500000000000 22.990 > 17 54 Na 0.83943844978013 0.16629503436776 0.62500000000000 22.990 > 17 55 Na 0.33943844978013 0.66629503436776 0.62500000000000 22.990 > 17 56 Na 0.83943844978013 0.66629503436776 0.62500000000000 22.990 > 17 57 Na 0.16056155021987 0.33370496563224 0.37500000000000 22.990 > 25 58 Na 0.66056155021987 0.33370496563224 0.37500000000000 22.990 > 25 59 Na 0.16056155021987 0.83370496563224 0.37500000000000 22.990 > 25 60 Na 0.66056155021987 0.83370496563224 0.37500000000000 22.990 > 25 61 Na 0.16056155021987 0.33370496563224 0.87500000000000 22.990 > 25 62 Na 0.66056155021987 0.33370496563224 0.87500000000000 22.990 > 25 63 Na 0.16056155021987 0.83370496563224 0.87500000000000 22.990 > 25 64 Na 0.66056155021987 0.83370496563224 0.87500000000000 22.990 > 25 65 Sb 0.25000000000000 0.14948887801852 0.37500000000000 121.760 > 65 66 Sb 0.75000000000000 0.14948887801852 0.37500000000000 121.760 > 65 67 Sb 0.25000000000000 0.64948887801852 0.37500000000000 121.760 > 65 68 Sb 0.75000000000000 0.64948887801852 0.37500000000000 121.760 > 65 69 Sb 0.25000000000000 0.14948887801852 0.87500000000000 121.760 > 65 70 Sb 0.75000000000000 0.14948887801852 0.87500000000000 121.760 > 65 71 Sb 0.25000000000000 0.64948887801852 0.87500000000000 121.760 > 65 72 Sb 0.75000000000000 0.64948887801852 0.87500000000000 121.760 > 65 73 Sb 0.25000000000000 0.35051112198148 0.12500000000000 121.760 > 73 74 Sb 0.75000000000000 0.35051112198148 0.12500000000000 121.760 > 73 75 Sb 0.25000000000000 0.85051112198148 0.12500000000000 121.760 > 73 76 Sb 0.75000000000000 0.85051112198148 0.12500000000000 121.760 > 73 77 Sb 0.25000000000000 0.35051112198148 0.62500000000000 121.760 > 73 78 Sb 0.75000000000000 0.35051112198148 0.62500000000000 121.760 > 73 79 Sb 0.25000000000000 0.85051112198148 0.62500000000000 121.760 > 73 80 Sb 0.75000000000000 0.85051112198148 0.62500000000000 121.760 > 73 81 Sb 0.00000000000000 0.39948887801852 0.37500000000000 121.760 > 65 82 Sb 0.50000000000000 0.39948887801852 0.37500000000000 121.760 > 65 83 Sb 0.00000000000000 0.89948887801852 0.37500000000000 121.760 > 65 84 Sb 0.50000000000000 0.89948887801852 0.37500000000000 121.760 > 65 85 Sb 0.00000000000000 0.39948887801852 0.87500000000000 121.760 > 65 86 Sb 0.50000000000000 0.39948887801852 0.87500000000000 121.760 > 65 87 Sb 0.00000000000000 0.89948887801852 0.87500000000000 121.760 > 65 88 Sb 0.50000000000000 0.89948887801852 0.87500000000000 121.760 > 65 89 Sb 0.00000000000000 0.10051112198148 0.12500000000000 121.760 > 73 90 Sb 0.50000000000000 0.10051112198148 0.12500000000000 121.760 > 73 91 Sb 0.00000000000000 0.60051112198148 0.12500000000000 121.760 > 73 92 Sb 0.50000000000000 0.60051112198148 0.12500000000000 121.760 > 73 93 Sb 0.00000000000000 0.10051112198148 0.62500000000000 121.760 > 73 94 Sb 0.50000000000000 0.10051112198148 0.62500000000000 121.760 > 73 95 Sb 0.00000000000000 0.60051112198148 0.62500000000000 121.760 > 73 96 Sb 0.50000000000000 0.60051112198148 0.62500000000000 121.760 > 73 97 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 97 98 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 97 99 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 97 100 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 97 101 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 97 102 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 97 103 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 97 104 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 97 105 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 105 106 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 105 107 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 105 108 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 105 109 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 105 110 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 105 111 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 105 112 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 105 113 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 97 114 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 97 115 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 97 116 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 97 117 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 97 118 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 97 119 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 97 120 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 97 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 105 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 105 123 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 105 124 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 105 125 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 105 126 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 105 127 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 105 128 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 88.5479228 0.0000000 0.0000000 0.0000000 20.1472199 0.0000000 0.0000000 0.0000000 61.8782021 -------------------------- Born effective charges -------------------------- 1 Na 1.1754901 0.1893703 0.0000000 -0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 2 Na 1.1754901 0.1893703 0.0000000 -0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 3 Na 1.1754901 -0.1893703 0.0000000 0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 4 Na 1.1754901 -0.1893703 0.0000000 0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 5 Sb -3.1700499 0.0000000 0.0000000 0.0000000 -4.1808204 0.0000000 0.0000000 0.0000000 -5.4760016 6 Sb -3.1700499 0.0000000 0.0000000 0.0000000 -4.1808204 0.0000000 0.0000000 0.0000000 -5.4760016 7 Au 0.8190696 0.0000000 0.0000000 0.0000000 1.4708602 0.4104776 0.0000000 5.8136013 2.0229014 8 Au 0.8190696 0.0000000 0.0000000 0.0000000 1.4708602 -0.4104776 0.0000000 -5.8136013 2.0229014 ---------------------------------------------------------------------------- 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] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yz) -0.00000002 (yz) 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 22:32:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:58]------------------------- 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: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.622281685000000 -3.691092665000001 0.000000000000000 b 4.622281685000000 3.691092665000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.923851240000000 Atomic positions (fractional): 1 Na 0.98853303170422 0.65371316917527 0.25000000000000 22.990 2 Na 0.01146696829578 0.34628683082473 0.75000000000000 22.990 3 Na 0.34628683082473 0.01146696829578 0.25000000000000 22.990 4 Na 0.65371316917526 0.98853303170422 0.75000000000000 22.990 5 Sb 0.20102224396297 0.79897775603703 0.75000000000000 121.760 6 Sb 0.79897775603703 0.20102224396297 0.25000000000000 121.760 7 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.489126740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.764370660000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.847702480000001 Atomic positions (fractional): 1 Na 0.41056155021987 0.41629503436776 0.12500000000000 22.990 > 1 2 Na 0.91056155021987 0.41629503436776 0.12500000000000 22.990 > 1 3 Na 0.41056155021987 0.91629503436776 0.12500000000000 22.990 > 1 4 Na 0.91056155021987 0.91629503436776 0.12500000000000 22.990 > 1 5 Na 0.41056155021987 0.41629503436776 0.62500000000000 22.990 > 1 6 Na 0.91056155021987 0.41629503436776 0.62500000000000 22.990 > 1 7 Na 0.41056155021987 0.91629503436776 0.62500000000000 22.990 > 1 8 Na 0.91056155021987 0.91629503436776 0.62500000000000 22.990 > 1 9 Na 0.08943844978013 0.08370496563224 0.37500000000000 22.990 > 9 10 Na 0.58943844978013 0.08370496563224 0.37500000000000 22.990 > 9 11 Na 0.08943844978013 0.58370496563224 0.37500000000000 22.990 > 9 12 Na 0.58943844978013 0.58370496563224 0.37500000000000 22.990 > 9 13 Na 0.08943844978013 0.08370496563224 0.87500000000000 22.990 > 9 14 Na 0.58943844978013 0.08370496563224 0.87500000000000 22.990 > 9 15 Na 0.08943844978013 0.58370496563224 0.87500000000000 22.990 > 9 16 Na 0.58943844978013 0.58370496563224 0.87500000000000 22.990 > 9 17 Na 0.08943844978013 0.41629503436776 0.12500000000000 22.990 > 17 18 Na 0.58943844978013 0.41629503436776 0.12500000000000 22.990 > 17 19 Na 0.08943844978013 0.91629503436776 0.12500000000000 22.990 > 17 20 Na 0.58943844978013 0.91629503436776 0.12500000000000 22.990 > 17 21 Na 0.08943844978013 0.41629503436776 0.62500000000000 22.990 > 17 22 Na 0.58943844978013 0.41629503436776 0.62500000000000 22.990 > 17 23 Na 0.08943844978013 0.91629503436776 0.62500000000000 22.990 > 17 24 Na 0.58943844978013 0.91629503436776 0.62500000000000 22.990 > 17 25 Na 0.41056155021987 0.08370496563224 0.37500000000000 22.990 > 25 26 Na 0.91056155021987 0.08370496563224 0.37500000000000 22.990 > 25 27 Na 0.41056155021987 0.58370496563224 0.37500000000000 22.990 > 25 28 Na 0.91056155021987 0.58370496563224 0.37500000000000 22.990 > 25 29 Na 0.41056155021987 0.08370496563224 0.87500000000000 22.990 > 25 30 Na 0.91056155021987 0.08370496563224 0.87500000000000 22.990 > 25 31 Na 0.41056155021987 0.58370496563224 0.87500000000000 22.990 > 25 32 Na 0.91056155021987 0.58370496563224 0.87500000000000 22.990 > 25 33 Na 0.16056155021987 0.16629503436776 0.12500000000000 22.990 > 1 34 Na 0.66056155021987 0.16629503436776 0.12500000000000 22.990 > 1 35 Na 0.16056155021987 0.66629503436776 0.12500000000000 22.990 > 1 36 Na 0.66056155021987 0.66629503436776 0.12500000000000 22.990 > 1 37 Na 0.16056155021987 0.16629503436776 0.62500000000000 22.990 > 1 38 Na 0.66056155021987 0.16629503436776 0.62500000000000 22.990 > 1 39 Na 0.16056155021987 0.66629503436776 0.62500000000000 22.990 > 1 40 Na 0.66056155021987 0.66629503436776 0.62500000000000 22.990 > 1 41 Na 0.33943844978013 0.33370496563224 0.37500000000000 22.990 > 9 42 Na 0.83943844978013 0.33370496563224 0.37500000000000 22.990 > 9 43 Na 0.33943844978013 0.83370496563224 0.37500000000000 22.990 > 9 44 Na 0.83943844978013 0.83370496563224 0.37500000000000 22.990 > 9 45 Na 0.33943844978013 0.33370496563224 0.87500000000000 22.990 > 9 46 Na 0.83943844978013 0.33370496563224 0.87500000000000 22.990 > 9 47 Na 0.33943844978013 0.83370496563224 0.87500000000000 22.990 > 9 48 Na 0.83943844978013 0.83370496563224 0.87500000000000 22.990 > 9 49 Na 0.33943844978013 0.16629503436776 0.12500000000000 22.990 > 17 50 Na 0.83943844978013 0.16629503436776 0.12500000000000 22.990 > 17 51 Na 0.33943844978013 0.66629503436776 0.12500000000000 22.990 > 17 52 Na 0.83943844978013 0.66629503436776 0.12500000000000 22.990 > 17 53 Na 0.33943844978013 0.16629503436776 0.62500000000000 22.990 > 17 54 Na 0.83943844978013 0.16629503436776 0.62500000000000 22.990 > 17 55 Na 0.33943844978013 0.66629503436776 0.62500000000000 22.990 > 17 56 Na 0.83943844978013 0.66629503436776 0.62500000000000 22.990 > 17 57 Na 0.16056155021987 0.33370496563224 0.37500000000000 22.990 > 25 58 Na 0.66056155021987 0.33370496563224 0.37500000000000 22.990 > 25 59 Na 0.16056155021987 0.83370496563224 0.37500000000000 22.990 > 25 60 Na 0.66056155021987 0.83370496563224 0.37500000000000 22.990 > 25 61 Na 0.16056155021987 0.33370496563224 0.87500000000000 22.990 > 25 62 Na 0.66056155021987 0.33370496563224 0.87500000000000 22.990 > 25 63 Na 0.16056155021987 0.83370496563224 0.87500000000000 22.990 > 25 64 Na 0.66056155021987 0.83370496563224 0.87500000000000 22.990 > 25 65 Sb 0.25000000000000 0.14948887801852 0.37500000000000 121.760 > 65 66 Sb 0.75000000000000 0.14948887801852 0.37500000000000 121.760 > 65 67 Sb 0.25000000000000 0.64948887801852 0.37500000000000 121.760 > 65 68 Sb 0.75000000000000 0.64948887801852 0.37500000000000 121.760 > 65 69 Sb 0.25000000000000 0.14948887801852 0.87500000000000 121.760 > 65 70 Sb 0.75000000000000 0.14948887801852 0.87500000000000 121.760 > 65 71 Sb 0.25000000000000 0.64948887801852 0.87500000000000 121.760 > 65 72 Sb 0.75000000000000 0.64948887801852 0.87500000000000 121.760 > 65 73 Sb 0.25000000000000 0.35051112198148 0.12500000000000 121.760 > 73 74 Sb 0.75000000000000 0.35051112198148 0.12500000000000 121.760 > 73 75 Sb 0.25000000000000 0.85051112198148 0.12500000000000 121.760 > 73 76 Sb 0.75000000000000 0.85051112198148 0.12500000000000 121.760 > 73 77 Sb 0.25000000000000 0.35051112198148 0.62500000000000 121.760 > 73 78 Sb 0.75000000000000 0.35051112198148 0.62500000000000 121.760 > 73 79 Sb 0.25000000000000 0.85051112198148 0.62500000000000 121.760 > 73 80 Sb 0.75000000000000 0.85051112198148 0.62500000000000 121.760 > 73 81 Sb 0.00000000000000 0.39948887801852 0.37500000000000 121.760 > 65 82 Sb 0.50000000000000 0.39948887801852 0.37500000000000 121.760 > 65 83 Sb 0.00000000000000 0.89948887801852 0.37500000000000 121.760 > 65 84 Sb 0.50000000000000 0.89948887801852 0.37500000000000 121.760 > 65 85 Sb 0.00000000000000 0.39948887801852 0.87500000000000 121.760 > 65 86 Sb 0.50000000000000 0.39948887801852 0.87500000000000 121.760 > 65 87 Sb 0.00000000000000 0.89948887801852 0.87500000000000 121.760 > 65 88 Sb 0.50000000000000 0.89948887801852 0.87500000000000 121.760 > 65 89 Sb 0.00000000000000 0.10051112198148 0.12500000000000 121.760 > 73 90 Sb 0.50000000000000 0.10051112198148 0.12500000000000 121.760 > 73 91 Sb 0.00000000000000 0.60051112198148 0.12500000000000 121.760 > 73 92 Sb 0.50000000000000 0.60051112198148 0.12500000000000 121.760 > 73 93 Sb 0.00000000000000 0.10051112198148 0.62500000000000 121.760 > 73 94 Sb 0.50000000000000 0.10051112198148 0.62500000000000 121.760 > 73 95 Sb 0.00000000000000 0.60051112198148 0.62500000000000 121.760 > 73 96 Sb 0.50000000000000 0.60051112198148 0.62500000000000 121.760 > 73 97 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 97 98 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 97 99 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 97 100 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 97 101 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 97 102 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 97 103 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 97 104 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 97 105 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 105 106 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 105 107 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 105 108 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 105 109 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 105 110 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 105 111 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 105 112 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 105 113 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 97 114 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 97 115 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 97 116 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 97 117 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 97 118 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 97 119 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 97 120 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 97 121 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 105 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 105 123 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 105 124 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 105 125 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 105 126 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 105 127 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 105 128 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 88.5479228 0.0000000 0.0000000 0.0000000 20.1472199 0.0000000 0.0000000 0.0000000 61.8782021 -------------------------- Born effective charges -------------------------- 1 Na 1.1754901 0.1893703 0.0000000 -0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 2 Na 1.1754901 0.1893703 0.0000000 -0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 3 Na 1.1754901 -0.1893703 0.0000000 0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 4 Na 1.1754901 -0.1893703 0.0000000 0.2205360 1.3549801 0.0000000 0.0000000 0.0000000 1.7265501 5 Sb -3.1700499 0.0000000 0.0000000 0.0000000 -4.1808204 0.0000000 0.0000000 0.0000000 -5.4760016 6 Sb -3.1700499 0.0000000 0.0000000 0.0000000 -4.1808204 0.0000000 0.0000000 0.0000000 -5.4760016 7 Au 0.8190696 0.0000000 0.0000000 0.0000000 1.4708602 0.4104776 0.0000000 5.8136013 2.0229014 8 Au 0.8190696 0.0000000 0.0000000 0.0000000 1.4708602 -0.4104776 0.0000000 -5.8136013 2.0229014 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 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: 0.71, Number of G-points: 299, Lambda: 0.56 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 5.474 -16.496 0.000) 17.380 0.343 ( 14.521 -10.182 0.000) 17.735 0.488 ( 14.804 -17.953 0.000) 23.269 1.052 ( 0.468 1.806 0.000) 1.865 1.471 ( 0.400 -2.990 0.000) 3.016 1.668 ( 7.289 2.121 0.000) 7.591 1.972 ( 2.846 -6.328 0.000) 6.938 2.089 ( -0.974 -2.623 0.000) 2.798 2.482 ( -1.315 2.239 0.000) 2.597 2.777 ( -4.113 2.000 0.000) 4.573 2.829 ( -7.577 0.377 0.000) 7.587 3.007 ( -4.289 -3.336 0.000) 5.434 3.009 ( 5.212 -3.937 0.000) 6.532 3.129 ( -10.283 -6.620 0.000) 12.230 3.505 ( 5.703 -1.643 0.000) 5.935 3.929 ( -0.677 -2.826 0.000) 2.906 4.354 ( -0.262 -1.190 0.000) 1.219 4.383 ( 1.135 1.901 0.000) 2.214 4.553 ( -0.538 -1.734 0.000) 1.815 4.895 ( -9.669 -3.938 0.000) 10.440 5.215 ( 6.745 -0.239 0.000) 6.749 5.293 ( 3.633 2.563 0.000) 4.446 5.917 ( 1.218 4.613 0.000) 4.771 6.103 ( -6.822 -5.597 0.000) 8.824 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 3.862 -12.428 0.000) 13.015 0.642 ( 12.334 -7.670 0.000) 14.525 0.865 ( 8.375 -13.061 0.000) 15.516 1.026 ( 1.020 2.526 0.000) 2.724 1.537 ( 0.627 -4.585 0.000) 4.627 1.748 ( 10.682 2.062 0.000) 10.879 2.107 ( 0.284 -5.669 0.000) 5.676 2.155 ( 4.814 -5.129 0.000) 7.034 2.425 ( -2.296 2.137 0.000) 3.136 2.695 ( -2.590 3.416 0.000) 4.286 2.727 ( -5.990 1.195 0.000) 6.108 3.043 ( -3.492 2.429 0.000) 4.254 3.070 ( -4.158 -8.592 0.000) 9.545 3.140 ( 4.482 -5.206 0.000) 6.870 3.611 ( 9.357 1.459 0.000) 9.470 3.974 ( -1.315 -4.511 0.000) 4.699 4.361 ( 1.722 3.296 0.000) 3.719 4.392 ( 0.750 -3.786 0.000) 3.860 4.579 ( -0.606 -2.586 0.000) 2.656 4.818 ( -10.393 -2.248 0.000) 10.633 5.218 ( -1.078 3.397 0.000) 3.564 5.394 ( 10.063 -3.203 0.000) 10.561 5.851 ( 2.035 6.580 0.000) 6.888 6.090 ( -4.292 -1.370 0.000) 4.506 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 1.405 -5.745 0.000) 5.914 0.859 ( 8.367 -4.362 0.000) 9.436 1.016 ( 1.749 0.553 0.000) 1.834 1.084 ( 2.840 -7.505 0.000) 8.024 1.612 ( 0.591 -4.088 0.000) 4.130 1.848 ( 9.819 1.527 0.000) 9.937 2.179 ( 1.610 -3.269 0.000) 3.644 2.273 ( -0.223 -4.306 0.000) 4.312 2.371 ( -2.306 1.128 0.000) 2.567 2.618 ( -1.170 3.500 0.000) 3.691 2.689 ( 1.616 -0.476 0.000) 1.684 2.923 ( -5.048 3.740 0.000) 6.283 3.234 ( -1.147 -14.331 0.000) 14.377 3.260 ( 3.050 -4.367 0.000) 5.327 3.654 ( 8.334 7.127 0.000) 10.966 4.026 ( -1.629 -4.485 0.000) 4.772 4.328 ( 1.729 3.607 0.000) 4.000 4.481 ( 2.459 -4.590 0.000) 5.208 4.611 ( -0.388 -2.209 0.000) 2.243 4.725 ( -8.458 -0.847 0.000) 8.500 5.139 ( -2.619 3.307 0.000) 4.218 5.567 ( 8.978 -3.660 0.000) 9.695 5.774 ( 1.397 5.984 0.000) 6.145 6.040 ( -4.318 1.001 0.000) 4.433 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.095 -0.702 0.000) 0.709 0.969 ( 2.934 -1.264 0.000) 3.195 1.043 ( 0.989 -0.824 0.000) 1.288 1.177 ( 0.495 -2.536 0.000) 2.584 1.663 ( 0.255 -1.648 0.000) 1.667 1.921 ( 4.313 0.623 0.000) 4.358 2.233 ( 0.984 -1.290 0.000) 1.623 2.288 ( -1.923 -1.020 0.000) 2.177 2.340 ( -1.008 0.306 0.000) 1.054 2.570 ( -0.288 1.512 0.000) 1.539 2.744 ( 3.564 -0.425 0.000) 3.589 2.835 ( -3.139 0.835 0.000) 3.248 3.333 ( 1.107 -1.705 0.000) 2.033 3.431 ( -2.218 -12.983 0.000) 13.171 3.603 ( 5.205 9.871 0.000) 11.159 4.063 ( -0.869 -2.087 0.000) 2.261 4.301 ( 0.843 1.790 0.000) 1.979 4.557 ( 1.591 -1.434 0.000) 2.141 4.632 ( -0.127 -0.858 0.000) 0.867 4.658 ( -3.567 -0.473 0.000) 3.598 5.078 ( -1.388 1.103 0.000) 1.773 5.676 ( 3.333 1.370 0.000) 3.604 5.739 ( 1.748 -0.719 0.000) 1.890 5.971 ( -3.021 1.297 0.000) 3.288 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 11.622 0.000 0.000) 11.622 0.305 ( 11.912 0.000 0.000) 11.912 0.687 ( 22.149 0.000 0.000) 22.149 1.074 ( 0.835 0.000 0.000) 0.835 1.454 ( 0.732 0.000 0.000) 0.732 1.824 ( 14.269 0.000 0.000) 14.269 1.939 ( 0.843 0.000 0.000) 0.843 2.098 ( 3.834 0.000 0.000) 3.834 2.479 ( -2.549 -0.000 0.000) 2.549 2.719 ( -5.524 -0.000 0.000) 5.524 2.723 ( -6.522 -0.000 0.000) 6.522 2.956 ( -5.014 -0.000 0.000) 5.014 3.068 ( 7.439 0.000 0.000) 7.439 3.107 ( 6.293 0.000 0.000) 6.293 3.557 ( 6.482 0.000 0.000) 6.482 3.897 ( -1.097 -0.000 0.000) 1.097 4.376 ( 2.342 0.000 0.000) 2.342 4.419 ( 2.120 0.000 0.000) 2.120 4.528 ( -1.203 -0.000 0.000) 1.203 4.755 ( -8.893 -0.000 0.000) 8.893 5.304 ( 7.723 0.000 0.000) 7.723 5.319 ( -0.430 -0.000 0.000) 0.430 6.000 ( 4.146 0.000 0.000) 4.146 6.019 ( -2.259 -0.000 0.000) 2.259 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 8.297 -8.734 0.000) 12.047 0.558 ( 8.065 -14.070 0.000) 16.218 0.916 ( 12.837 -1.906 0.000) 12.978 1.073 ( 1.109 1.716 0.000) 2.043 1.487 ( 0.849 -2.906 0.000) 3.028 1.903 ( 3.753 2.358 0.000) 4.432 2.062 ( 9.731 -4.319 0.000) 10.646 2.156 ( 3.179 -2.127 0.000) 3.825 2.424 ( -3.373 1.958 0.000) 3.900 2.665 ( -4.638 -0.614 0.000) 4.678 2.672 ( -1.853 -0.147 0.000) 1.859 2.923 ( -4.996 -3.795 0.000) 6.274 3.127 ( 4.144 5.489 0.000) 6.877 3.165 ( 6.880 -1.242 0.000) 6.991 3.684 ( 7.355 -4.572 0.000) 8.660 3.903 ( -1.343 -2.680 0.000) 2.998 4.399 ( 3.211 0.860 0.000) 3.324 4.425 ( 1.879 2.423 0.000) 3.066 4.533 ( -0.869 -2.380 0.000) 2.534 4.674 ( -7.628 -2.067 0.000) 7.904 5.262 ( -1.800 4.155 0.000) 4.528 5.436 ( 6.929 -4.300 0.000) 8.155 5.956 ( -0.952 3.727 0.000) 3.846 6.053 ( 1.560 0.325 0.000) 1.593 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 4.770 -7.101 0.000) 8.554 0.836 ( 6.068 -10.521 0.000) 12.146 1.051 ( 4.700 -2.372 0.000) 5.265 1.055 ( 1.221 2.101 0.000) 2.430 1.554 ( 0.725 -4.383 0.000) 4.443 1.898 ( -3.733 -1.598 0.000) 4.060 2.176 ( 2.340 -1.947 0.000) 3.044 2.262 ( 8.067 -1.489 0.000) 8.203 2.358 ( -3.025 1.227 0.000) 3.264 2.617 ( -3.693 0.435 0.000) 3.718 2.681 ( 0.891 -0.533 0.000) 1.039 2.928 ( -2.412 -1.967 0.000) 3.113 3.120 ( 4.603 -0.233 0.000) 4.608 3.264 ( 5.351 -1.906 0.000) 5.680 3.809 ( 6.354 0.404 0.000) 6.367 3.941 ( -1.317 -4.302 0.000) 4.499 4.397 ( 0.820 3.312 0.000) 3.412 4.452 ( 3.653 -2.926 0.000) 4.680 4.569 ( 0.012 -2.832 0.000) 2.832 4.623 ( -5.093 -1.184 0.000) 5.229 5.161 ( -3.547 4.357 0.000) 5.619 5.592 ( 6.409 -5.313 0.000) 8.325 5.875 ( -1.831 4.713 0.000) 5.056 6.028 ( -0.694 3.502 0.000) 3.571 ======================= Grid point 13 (9/125) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 2.518 -1.851 0.000) 3.125 0.987 ( 2.800 -1.325 0.000) 3.098 1.047 ( 0.636 0.468 0.000) 0.789 1.126 ( 0.406 -4.625 0.000) 4.642 1.625 ( 0.380 -3.717 0.000) 3.736 1.858 ( -8.899 -3.251 0.000) 9.474 2.225 ( 0.764 -2.177 0.000) 2.308 2.324 ( -1.459 -0.464 0.000) 1.531 2.349 ( 7.332 2.199 0.000) 7.654 2.567 ( -2.950 0.699 0.000) 3.032 2.665 ( -5.187 -1.117 0.000) 5.306 2.945 ( 6.539 3.049 0.000) 7.215 3.235 ( 0.771 -8.900 0.000) 8.933 3.340 ( 3.271 -0.913 0.000) 3.396 3.813 ( 4.793 7.672 0.000) 9.046 3.997 ( -0.692 -4.750 0.000) 4.800 4.349 ( -0.104 3.493 0.000) 3.494 4.559 ( 4.234 -3.322 0.000) 5.382 4.591 ( -2.747 -1.573 0.000) 3.166 4.610 ( 0.366 -2.097 0.000) 2.128 5.071 ( -2.845 1.593 0.000) 3.260 5.726 ( 3.056 -3.154 0.000) 4.392 5.774 ( -1.339 5.678 0.000) 5.834 5.955 ( -2.136 2.192 0.000) 3.061 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 1.973 1.141 0.000) 2.279 0.957 ( -4.348 2.931 0.000) 5.244 1.041 ( -1.129 0.605 0.000) 1.281 1.188 ( 0.768 -1.439 0.000) 1.631 1.665 ( -0.080 -1.130 0.000) 1.133 1.787 ( -10.248 -2.844 0.000) 10.635 2.247 ( 0.227 0.446 0.000) 0.500 2.337 ( 0.852 -1.634 0.000) 1.843 2.381 ( 4.664 3.118 0.000) 5.610 2.534 ( -2.548 -1.065 0.000) 2.761 2.627 ( -5.358 -2.972 0.000) 6.126 2.968 ( 7.103 4.826 0.000) 8.588 3.361 ( 1.083 1.776 0.000) 2.080 3.363 ( -3.559 -9.475 0.000) 10.122 3.704 ( 3.593 13.229 0.000) 13.708 4.062 ( 0.781 -3.545 0.000) 3.630 4.293 ( -1.375 2.594 0.000) 2.936 4.557 ( -1.762 1.014 0.000) 2.033 4.637 ( 0.463 -0.686 0.000) 0.828 4.683 ( 5.642 -3.826 0.000) 6.817 5.061 ( 0.064 -2.279 0.000) 2.279 5.656 ( -5.171 3.797 0.000) 6.415 5.736 ( -1.247 2.779 0.000) 3.046 5.972 ( 2.874 -3.268 0.000) 4.352 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -10.091 4.958 0.000) 11.243 0.851 ( 1.692 3.118 0.000) 3.548 0.998 ( -2.480 1.461 0.000) 2.879 1.170 ( 0.178 4.962 0.000) 4.966 1.655 ( -0.351 2.059 0.000) 2.089 1.704 ( -8.685 -1.463 0.000) 8.807 2.221 ( 0.333 2.992 0.000) 3.010 2.347 ( -1.232 4.900 0.000) 5.052 2.382 ( 2.286 -1.206 0.000) 2.584 2.548 ( -1.885 -4.643 0.000) 5.011 2.639 ( -0.397 -3.682 0.000) 3.704 3.002 ( 8.313 1.760 0.000) 8.497 3.313 ( -0.559 4.929 0.000) 4.960 3.423 ( -6.356 -5.806 0.000) 8.609 3.518 ( 2.272 14.738 0.000) 14.912 4.103 ( 2.415 1.681 0.000) 2.942 4.255 ( -2.775 -1.796 0.000) 3.305 4.516 ( -0.459 2.294 0.000) 2.340 4.640 ( 0.442 0.925 0.000) 1.025 4.819 ( 8.351 -2.735 0.000) 8.788 5.118 ( 1.607 -3.342 0.000) 3.708 5.512 ( -8.776 4.470 0.000) 9.849 5.701 ( -1.299 -1.262 0.000) 1.811 6.069 ( 4.635 -2.851 0.000) 5.442 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -11.991 7.698 0.000) 14.249 0.762 ( -0.364 10.179 0.000) 10.185 0.979 ( -1.011 -1.979 0.000) 2.222 1.033 ( -0.883 12.754 0.000) 12.785 1.601 ( -0.294 4.304 0.000) 4.314 1.631 ( -5.411 -0.447 0.000) 5.429 2.180 ( 1.330 3.455 0.000) 3.702 2.214 ( -3.201 8.004 0.000) 8.621 2.421 ( 1.430 -1.191 0.000) 1.861 2.625 ( -0.221 -6.846 0.000) 6.849 2.721 ( 1.907 -5.026 0.000) 5.376 3.132 ( 12.623 -2.434 0.000) 12.856 3.207 ( -1.177 7.331 0.000) 7.425 3.301 ( 3.624 14.531 0.000) 14.976 3.433 ( -9.363 -5.221 0.000) 10.720 4.065 ( 1.207 5.372 0.000) 5.506 4.284 ( -1.434 -4.486 0.000) 4.710 4.489 ( 4.524 4.372 0.000) 6.291 4.621 ( 0.307 2.110 0.000) 2.133 4.955 ( 8.577 -1.707 0.000) 8.745 5.186 ( 0.923 -3.045 0.000) 3.182 5.317 ( -10.478 5.720 0.000) 11.938 5.742 ( -0.684 -5.330 0.000) 5.374 6.165 ( 6.066 -1.453 0.000) 6.238 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( -0.000 10.768 0.000) 10.768 0.559 ( -0.000 15.564 0.000) 15.564 0.771 ( -0.000 20.682 0.000) 20.682 1.013 ( 0.000 -2.819 0.000) 2.819 1.528 ( -0.000 4.668 0.000) 4.668 1.603 ( 0.000 -0.769 0.000) 0.769 2.063 ( -0.000 8.434 0.000) 8.434 2.149 ( -0.000 2.486 0.000) 2.486 2.455 ( 0.000 -2.164 0.000) 2.164 2.729 ( 0.000 -6.308 0.000) 6.308 2.809 ( 0.000 -4.629 0.000) 4.629 3.079 ( -0.000 7.971 0.000) 7.971 3.144 ( -0.000 8.593 0.000) 8.593 3.374 ( 0.000 -3.663 0.000) 3.663 3.386 ( 0.000 -6.475 0.000) 6.475 3.993 ( -0.000 4.805 0.000) 4.805 4.336 ( 0.000 -3.406 0.000) 3.406 4.465 ( -0.000 5.373 0.000) 5.373 4.588 ( -0.000 2.406 0.000) 2.406 5.087 ( 0.000 -4.262 0.000) 4.262 5.102 ( -0.000 8.352 0.000) 8.352 5.224 ( 0.000 -1.544 0.000) 1.544 5.831 ( 0.000 -6.323 0.000) 6.323 6.247 ( 0.000 -1.492 0.000) 1.492 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 9.216 0.000 0.000) 9.216 0.560 ( 9.117 0.000 0.000) 9.117 1.032 ( 7.781 0.000 0.000) 7.781 1.100 ( 1.188 0.000 0.000) 1.188 1.475 ( 0.866 0.000 0.000) 0.866 1.867 ( -7.721 -0.000 0.000) 7.721 2.150 ( -0.534 -0.000 0.000) 0.534 2.220 ( 14.553 0.000 0.000) 14.553 2.393 ( -4.442 -0.000 0.000) 4.442 2.601 ( -4.307 -0.000 0.000) 4.307 2.688 ( 3.886 0.000 0.000) 3.886 2.844 ( -2.847 -0.000 0.000) 2.847 3.234 ( 4.469 0.000 0.000) 4.469 3.242 ( 6.745 0.000 0.000) 6.745 3.711 ( 5.876 0.000 0.000) 5.876 3.866 ( -1.310 -0.000 0.000) 1.310 4.462 ( 4.629 0.000 0.000) 4.629 4.479 ( 2.580 0.000 0.000) 2.580 4.490 ( -1.741 -0.000 0.000) 1.741 4.583 ( -4.390 -0.000 0.000) 4.390 5.265 ( -4.129 -0.000 0.000) 4.129 5.471 ( 5.911 0.000 0.000) 5.911 5.928 ( -5.410 -0.000 0.000) 5.410 6.116 ( 4.380 0.000 0.000) 4.380 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 6.533 -4.557 0.000) 7.965 0.738 ( 6.598 -10.486 0.000) 12.389 1.093 ( 3.028 0.711 0.000) 3.110 1.100 ( 1.077 1.735 0.000) 2.042 1.507 ( 0.696 -2.796 0.000) 2.881 1.762 ( -11.685 -2.220 0.000) 11.894 2.152 ( -0.596 -1.644 0.000) 1.749 2.330 ( -4.209 0.677 0.000) 4.263 2.351 ( 5.343 -1.128 0.000) 5.461 2.562 ( -3.845 -0.930 0.000) 3.956 2.721 ( 2.787 2.872 0.000) 4.002 2.875 ( 4.116 -3.690 0.000) 5.528 3.241 ( 5.014 4.887 0.000) 7.002 3.318 ( 5.600 -0.192 0.000) 5.603 3.825 ( 4.498 -4.845 0.000) 6.611 3.872 ( -1.160 -2.659 0.000) 2.901 4.444 ( -0.510 2.535 0.000) 2.586 4.499 ( 5.045 1.542 0.000) 5.275 4.533 ( 1.077 -2.482 0.000) 2.706 4.571 ( -0.424 -1.339 0.000) 1.405 5.174 ( -5.110 3.784 0.000) 6.358 5.576 ( 4.675 -4.864 0.000) 6.746 5.849 ( -6.592 0.617 0.000) 6.621 6.118 ( 1.672 4.754 0.000) 5.039 ======================= Grid point 22 (16/125) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 3.982 -3.722 0.000) 5.451 0.962 ( 4.316 -8.762 0.000) 9.768 1.077 ( 0.453 2.429 0.000) 2.471 1.079 ( -2.113 1.188 0.000) 2.424 1.568 ( 0.400 -4.138 0.000) 4.157 1.670 ( -11.483 -4.472 0.000) 12.323 2.188 ( 0.217 -3.253 0.000) 3.261 2.289 ( -2.527 -1.006 0.000) 2.720 2.395 ( -1.729 -2.391 0.000) 2.950 2.528 ( -3.418 -0.314 0.000) 3.432 2.672 ( 1.151 5.547 0.000) 5.665 3.010 ( 6.623 -3.608 0.000) 7.542 3.238 ( 4.637 3.199 0.000) 5.633 3.378 ( 3.870 -0.011 0.000) 3.870 3.915 ( 3.054 -0.382 0.000) 3.078 3.916 ( -0.712 -4.627 0.000) 4.681 4.395 ( -0.687 3.114 0.000) 3.189 4.563 ( 5.081 -0.829 0.000) 5.148 4.582 ( 0.839 -2.419 0.000) 2.560 4.590 ( 2.395 -0.184 0.000) 2.402 5.058 ( -4.586 2.622 0.000) 5.283 5.696 ( 0.381 -3.144 0.000) 3.167 5.770 ( -3.722 -1.460 0.000) 3.998 6.024 ( -0.774 7.532 0.000) 7.571 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 2.956 -0.317 0.000) 2.973 0.953 ( -5.665 4.659 0.000) 7.335 1.041 ( -1.087 1.770 0.000) 2.077 1.146 ( 1.695 -6.208 0.000) 6.435 1.622 ( -7.879 -4.346 0.000) 8.998 1.630 ( 0.056 -3.332 0.000) 3.332 2.240 ( 0.570 -2.347 0.000) 2.416 2.305 ( -0.100 -3.270 0.000) 3.271 2.394 ( -4.132 -2.313 0.000) 4.735 2.491 ( -2.972 0.076 0.000) 2.973 2.615 ( 2.187 3.892 0.000) 4.464 3.101 ( 5.263 1.449 0.000) 5.459 3.252 ( 0.374 -0.954 0.000) 1.024 3.404 ( 1.908 1.360 0.000) 2.343 3.909 ( 3.908 6.736 0.000) 7.788 3.992 ( 0.111 -5.842 0.000) 5.843 4.332 ( -0.957 3.968 0.000) 4.082 4.561 ( -0.202 2.511 0.000) 2.520 4.623 ( 0.559 -1.833 0.000) 1.916 4.694 ( 6.064 -4.160 0.000) 7.353 5.018 ( -1.255 -2.267 0.000) 2.591 5.624 ( -6.737 2.240 0.000) 7.099 5.799 ( 0.258 3.669 0.000) 3.678 5.952 ( 1.443 -1.753 0.000) 2.271 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -6.670 6.345 0.000) 9.206 0.918 ( 2.967 1.974 0.000) 3.564 0.993 ( -2.664 1.817 0.000) 3.225 1.214 ( 0.925 -0.439 0.000) 1.024 1.602 ( -4.003 -2.278 0.000) 4.606 1.662 ( -0.114 -0.799 0.000) 0.807 2.261 ( 0.819 0.653 0.000) 1.048 2.364 ( -3.047 0.786 0.000) 3.146 2.379 ( 2.378 -4.063 0.000) 4.707 2.460 ( -3.162 -1.382 0.000) 3.451 2.614 ( 1.761 -0.423 0.000) 1.811 3.127 ( 6.210 2.268 0.000) 6.611 3.261 ( -4.878 -3.328 0.000) 5.905 3.380 ( 0.422 3.742 0.000) 3.766 3.798 ( 3.598 14.115 0.000) 14.566 4.089 ( 1.016 -5.993 0.000) 6.079 4.253 ( -1.345 4.642 0.000) 4.833 4.536 ( 0.743 0.124 0.000) 0.753 4.647 ( 0.287 -0.593 0.000) 0.659 4.831 ( 4.096 -5.240 0.000) 6.650 5.071 ( 0.424 -4.293 0.000) 4.314 5.500 ( -5.172 4.596 0.000) 6.919 5.713 ( -0.668 4.328 0.000) 4.379 6.052 ( 2.685 -5.495 0.000) 6.117 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.000 8.360 0.000) 8.360 0.889 ( -0.000 6.164 0.000) 6.164 0.951 ( 0.000 -0.326 0.000) 0.326 1.176 ( -0.000 6.222 0.000) 6.222 1.596 ( 0.000 -0.405 0.000) 0.405 1.650 ( -0.000 2.203 0.000) 2.203 2.240 ( -0.000 2.831 0.000) 2.831 2.296 ( -0.000 5.411 0.000) 5.411 2.424 ( -0.000 0.166 0.000) 0.166 2.509 ( 0.000 -7.535 0.000) 7.535 2.660 ( 0.000 -3.930 0.000) 3.930 3.206 ( 0.000 -2.337 0.000) 2.337 3.244 ( 0.000 -4.053 0.000) 4.053 3.306 ( -0.000 6.147 0.000) 6.147 3.582 ( -0.000 16.711 0.000) 16.711 4.160 ( -0.000 5.797 0.000) 5.797 4.193 ( 0.000 -6.006 0.000) 6.006 4.556 ( 0.000 -0.020 0.000) 0.020 4.647 ( -0.000 0.917 0.000) 0.917 4.936 ( 0.000 -5.424 0.000) 5.424 5.138 ( 0.000 -3.953 0.000) 3.953 5.370 ( -0.000 7.898 0.000) 7.898 5.684 ( 0.000 -1.285 0.000) 1.285 6.152 ( 0.000 -4.806 0.000) 4.806 ======================= Grid point 30 (20/125) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 6.090 0.000 0.000) 6.090 0.740 ( 5.803 0.000 0.000) 5.803 1.127 ( 0.949 0.000 0.000) 0.949 1.128 ( 1.310 0.000 0.000) 1.310 1.492 ( 0.546 0.000 0.000) 0.546 1.584 ( -14.009 -0.000 0.000) 14.009 2.130 ( -0.539 -0.000 0.000) 0.539 2.279 ( -4.596 -0.000 0.000) 4.596 2.341 ( -3.758 -0.000 0.000) 3.758 2.513 ( -2.981 -0.000 0.000) 2.981 2.798 ( 3.331 0.000 0.000) 3.331 2.924 ( 8.551 0.000 0.000) 8.551 3.336 ( 4.136 0.000 0.000) 4.136 3.380 ( 4.562 0.000 0.000) 4.562 3.837 ( 4.619 0.000 0.000) 4.619 3.838 ( -0.964 -0.000 0.000) 0.964 4.451 ( -1.389 -0.000 0.000) 1.389 4.532 ( 1.759 0.000 0.000) 1.759 4.563 ( 2.359 0.000 0.000) 2.359 4.596 ( 6.702 0.000 0.000) 6.702 5.138 ( -6.058 -0.000 0.000) 6.058 5.583 ( 3.433 0.000 0.000) 3.433 5.766 ( -7.563 -0.000 0.000) 7.563 6.164 ( -0.662 -0.000 0.000) 0.662 ======================= Grid point 31 (21/125) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 3.685 -2.809 0.000) 4.634 0.866 ( 3.910 -8.667 0.000) 9.508 1.099 ( -2.006 4.081 0.000) 4.547 1.120 ( 0.532 2.095 0.000) 2.161 1.464 ( -10.620 -4.872 0.000) 11.684 1.519 ( 0.329 -2.685 0.000) 2.705 2.144 ( -0.068 -2.366 0.000) 2.367 2.237 ( -3.166 -1.084 0.000) 3.346 2.298 ( -5.692 -2.457 0.000) 6.199 2.486 ( -2.309 -0.459 0.000) 2.354 2.783 ( 1.740 4.989 0.000) 5.283 3.048 ( 7.102 -2.358 0.000) 7.483 3.353 ( 3.887 3.691 0.000) 5.360 3.424 ( 3.041 0.299 0.000) 3.056 3.850 ( -0.633 -2.815 0.000) 2.885 3.914 ( 3.082 -2.945 0.000) 4.263 4.423 ( -0.842 1.754 0.000) 1.946 4.562 ( 0.989 -1.545 0.000) 1.834 4.611 ( 4.146 -1.306 0.000) 4.347 4.666 ( 7.176 2.429 0.000) 7.576 5.036 ( -6.168 2.733 0.000) 6.747 5.648 ( -1.210 -2.167 0.000) 2.482 5.688 ( -3.343 -2.741 0.000) 4.323 6.106 ( -2.146 4.907 0.000) 5.356 ======================= Grid point 32 (22/125) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 1.819 -2.989 0.000) 3.499 0.973 ( -4.011 6.216 0.000) 7.398 1.045 ( 1.571 -9.477 0.000) 9.607 1.078 ( -0.200 3.648 0.000) 3.654 1.468 ( -4.243 -6.401 0.000) 7.679 1.574 ( 0.095 -3.927 0.000) 3.928 2.195 ( 0.247 -3.827 0.000) 3.834 2.245 ( -0.997 -3.377 0.000) 3.521 2.288 ( -3.756 -3.882 0.000) 5.402 2.466 ( -1.444 0.130 0.000) 1.450 2.716 ( 1.190 5.647 0.000) 5.771 3.139 ( 3.077 -1.362 0.000) 3.366 3.321 ( 1.942 5.151 0.000) 5.505 3.442 ( 1.354 0.887 0.000) 1.619 3.906 ( -0.177 -5.145 0.000) 5.148 3.982 ( 2.245 -1.353 0.000) 2.621 4.379 ( -0.459 3.139 0.000) 3.172 4.599 ( 0.403 -2.074 0.000) 2.113 4.658 ( 3.136 7.532 0.000) 8.159 4.696 ( 3.341 -3.179 0.000) 4.611 4.964 ( -2.695 -1.898 0.000) 3.297 5.582 ( -4.348 1.455 0.000) 4.585 5.785 ( 1.037 -5.792 0.000) 5.884 5.993 ( -1.086 5.970 0.000) 6.068 ======================= Grid point 33 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.000 6.501 0.000) 6.501 0.948 ( 0.000 -1.482 0.000) 1.482 1.014 ( -0.000 3.973 0.000) 3.973 1.173 ( 0.000 -5.786 0.000) 5.786 1.528 ( 0.000 -4.546 0.000) 4.546 1.630 ( 0.000 -3.164 0.000) 3.164 2.249 ( 0.000 -2.673 0.000) 2.673 2.309 ( 0.000 -5.441 0.000) 5.441 2.322 ( 0.000 -3.176 0.000) 3.176 2.448 ( -0.000 0.922 0.000) 0.922 2.652 ( -0.000 3.612 0.000) 3.612 3.171 ( 0.000 -1.006 0.000) 1.006 3.253 ( -0.000 4.776 0.000) 4.776 3.428 ( -0.000 2.121 0.000) 2.121 3.977 ( -0.000 5.541 0.000) 5.541 3.995 ( 0.000 -6.548 0.000) 6.548 4.318 ( -0.000 4.421 0.000) 4.421 4.564 ( -0.000 4.562 0.000) 4.562 4.631 ( 0.000 -1.741 0.000) 1.741 4.779 ( 0.000 -4.701 0.000) 4.701 5.006 ( 0.000 -4.369 0.000) 4.369 5.523 ( -0.000 2.744 0.000) 2.744 5.793 ( -0.000 5.374 0.000) 5.374 5.980 ( 0.000 -4.889 0.000) 4.889 ======================= Grid point 40 (24/125) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 2.387 0.000 0.000) 2.387 0.835 ( 2.058 0.000 0.000) 2.058 1.133 ( -0.296 -0.000 0.000) 0.296 1.143 ( 0.351 0.000 0.000) 0.351 1.298 ( -7.523 -0.000 0.000) 7.523 1.501 ( 0.185 0.000 0.000) 0.185 2.124 ( -0.077 -0.000 0.000) 0.077 2.194 ( -2.059 -0.000 0.000) 2.059 2.218 ( -3.797 -0.000 0.000) 3.797 2.462 ( -1.131 -0.000 0.000) 1.131 2.835 ( 0.321 0.000 0.000) 0.321 3.101 ( 4.392 0.000 0.000) 4.392 3.420 ( 2.231 0.000 0.000) 2.231 3.455 ( 1.589 0.000 0.000) 1.589 3.822 ( -0.358 -0.000 0.000) 0.358 3.924 ( 2.168 0.000 0.000) 2.168 4.428 ( -0.500 -0.000 0.000) 0.500 4.560 ( 0.585 0.000 0.000) 0.585 4.643 ( 2.747 0.000 0.000) 2.747 4.784 ( 8.534 0.000 0.000) 8.534 4.979 ( -7.306 -0.000 0.000) 7.306 5.603 ( -3.873 -0.000 0.000) 3.873 5.643 ( 0.672 0.000 0.000) 0.672 6.116 ( -2.007 -0.000 0.000) 2.007 ======================= Grid point 41 (25/125) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 0.000 -2.442 0.000) 2.442 0.916 ( 0.000 -8.034 0.000) 8.034 1.052 ( -0.000 7.165 0.000) 7.165 1.126 ( -0.000 2.423 0.000) 2.423 1.334 ( 0.000 -7.540 0.000) 7.540 1.523 ( 0.000 -2.618 0.000) 2.618 2.144 ( 0.000 -2.656 0.000) 2.656 2.196 ( 0.000 -1.932 0.000) 1.932 2.214 ( 0.000 -2.471 0.000) 2.471 2.457 ( 0.000 -0.204 0.000) 0.204 2.800 ( -0.000 4.328 0.000) 4.328 3.140 ( 0.000 -1.265 0.000) 1.265 3.404 ( -0.000 3.675 0.000) 3.675 3.461 ( -0.000 0.462 0.000) 0.462 3.842 ( 0.000 -2.931 0.000) 2.931 3.958 ( 0.000 -2.522 0.000) 2.522 4.412 ( -0.000 1.654 0.000) 1.654 4.575 ( 0.000 -1.345 0.000) 1.345 4.675 ( 0.000 -1.896 0.000) 1.896 4.818 ( -0.000 7.737 0.000) 7.737 4.904 ( 0.000 -1.967 0.000) 1.967 5.572 ( -0.000 0.724 0.000) 0.724 5.696 ( 0.000 -5.749 0.000) 5.749 6.068 ( -0.000 4.393 0.000) 4.393 ======================= Grid point 83 (26/125) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 0.000 11.835) 11.835 0.364 ( 0.000 0.000 16.604) 16.604 0.574 ( 0.000 0.000 25.308) 25.308 1.055 ( 0.000 0.000 -0.906) 0.906 1.450 ( 0.000 0.000 -1.388) 1.388 1.651 ( 0.000 0.000 1.569) 1.569 1.902 ( 0.000 0.000 -0.032) 0.032 2.028 ( 0.000 0.000 -2.384) 2.384 2.743 ( 0.000 0.000 -4.352) 4.352 2.761 ( 0.000 0.000 6.632) 6.632 2.806 ( 0.000 0.000 -4.446) 4.446 3.000 ( 0.000 0.000 6.670) 6.670 3.014 ( 0.000 0.000 -1.646) 1.646 3.160 ( 0.000 0.000 11.748) 11.748 3.385 ( 0.000 0.000 -4.457) 4.457 3.860 ( 0.000 0.000 -4.580) 4.580 4.353 ( 0.000 0.000 -0.024) 0.024 4.477 ( 0.000 0.000 -5.949) 5.949 4.807 ( 0.000 0.000 -0.678) 0.678 4.927 ( 0.000 0.000 0.884) 0.884 5.181 ( 0.000 0.000 1.618) 1.618 5.258 ( 0.000 0.000 1.695) 1.695 5.961 ( 0.000 0.000 1.167) 1.167 6.048 ( 0.000 0.000 0.292) 0.292 ======================= Grid point 84 (27/125) ======================= q-point: ( 0.11 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 4.652 -3.121 11.164) 12.491 0.452 ( 17.629 -4.175 6.269) 19.170 0.740 ( 3.419 -13.062 16.410) 21.251 1.049 ( 0.509 1.146 -0.417) 1.321 1.467 ( 0.047 -2.289 -1.364) 2.665 1.683 ( 7.156 1.693 1.528) 7.510 1.962 ( 2.178 -5.489 -0.877) 5.971 2.047 ( 1.994 -0.926 -2.909) 3.647 2.654 ( -4.869 4.949 10.170) 12.314 2.719 ( -1.070 2.162 -2.230) 3.285 2.789 ( -5.606 -2.771 -2.736) 6.826 2.992 ( 0.625 0.820 2.590) 2.788 3.040 ( 1.467 -2.782 0.702) 3.222 3.219 ( -3.982 -3.402 6.633) 8.452 3.443 ( 7.803 -2.113 -4.060) 9.046 3.880 ( 0.168 -2.419 -4.683) 5.273 4.328 ( -2.041 1.271 -2.534) 3.493 4.483 ( -0.710 -0.859 -2.915) 3.121 4.641 ( -10.431 2.594 7.386) 13.042 4.913 ( -8.491 -3.730 1.347) 9.371 5.224 ( 6.974 0.094 0.909) 7.033 5.300 ( 5.136 1.595 0.971) 5.465 5.910 ( 1.156 5.065 0.484) 5.218 6.086 ( -2.704 -3.898 -0.680) 4.792 ======================= Grid point 85 (28/125) ======================= q-point: ( 0.22 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 5.405 -9.907 0.021) 11.286 0.703 ( 12.632 -4.018 3.498) 13.709 0.950 ( 3.047 -7.747 5.822) 10.158 1.040 ( 1.447 0.701 1.308) 2.073 1.516 ( 0.350 -3.558 -2.431) 4.323 1.763 ( 10.427 2.041 1.438) 10.722 2.055 ( 0.813 -3.276 -4.525) 5.645 2.138 ( 5.305 -5.249 -1.501) 7.613 2.549 ( -3.161 2.868 9.583) 10.491 2.667 ( -0.833 2.638 -0.160) 2.771 2.754 ( -6.169 -2.076 1.830) 6.761 3.034 ( 4.135 0.890 1.392) 4.452 3.056 ( -5.713 -4.843 -0.802) 7.533 3.220 ( 0.018 -3.305 4.148) 5.304 3.570 ( 8.514 0.080 -3.194) 9.093 3.929 ( -0.338 -3.848 -4.560) 5.976 4.279 ( -1.654 1.838 -5.410) 5.948 4.488 ( 0.631 -0.865 2.476) 2.698 4.566 ( -3.075 -1.451 1.056) 3.561 4.845 ( -9.384 -1.926 2.214) 9.832 5.249 ( 0.158 2.974 2.507) 3.893 5.395 ( 9.849 -2.515 0.038) 10.165 5.846 ( 1.711 5.789 0.093) 6.037 6.082 ( -3.901 -1.040 -0.707) 4.099 ======================= Grid point 86 (29/125) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 3.495 -7.603 -2.514) 8.738 0.868 ( 6.338 -2.962 1.226) 7.103 1.013 ( 1.685 -0.175 0.537) 1.777 1.093 ( 1.642 -2.481 0.489) 3.015 1.572 ( 0.316 -3.061 -4.021) 5.063 1.859 ( 9.497 1.495 1.097) 9.676 2.110 ( 1.828 -1.974 -6.148) 6.711 2.255 ( 0.678 -4.079 -1.544) 4.413 2.483 ( -1.921 1.748 8.328) 8.724 2.631 ( -0.219 1.606 2.169) 2.708 2.731 ( -0.213 -1.034 3.994) 4.131 2.935 ( -4.645 4.133 0.950) 6.290 3.207 ( 1.782 -10.955 -0.502) 11.110 3.297 ( 0.282 -5.595 1.267) 5.744 3.625 ( 7.297 5.236 -2.338) 9.280 3.978 ( -0.927 -3.538 -4.774) 6.014 4.241 ( 0.478 2.224 -6.408) 6.800 4.524 ( 0.291 -1.656 -2.311) 2.858 4.575 ( 0.249 -2.314 1.507) 2.773 4.757 ( -7.580 -0.312 2.871) 8.111 5.188 ( -1.720 2.974 4.001) 5.273 5.558 ( 8.916 -3.206 -0.967) 9.524 5.779 ( 0.901 4.789 0.695) 4.922 6.029 ( -4.401 1.245 -0.964) 4.674 ======================= Grid point 87 (30/125) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.714 -1.409 0.602) 1.691 0.962 ( 2.403 -2.252 -1.357) 3.562 1.042 ( 0.955 -0.864 0.322) 1.328 1.117 ( 0.112 0.174 -3.832) 3.838 1.608 ( 0.118 -1.185 -5.181) 5.316 1.932 ( 4.252 0.503 1.045) 4.408 2.149 ( 0.953 -0.706 -7.259) 7.355 2.280 ( -1.524 -1.178 -0.716) 2.055 2.452 ( -0.451 0.542 8.457) 8.487 2.609 ( -0.227 0.742 3.646) 3.727 2.767 ( 2.402 -0.387 2.692) 3.629 2.844 ( -2.866 1.169 0.640) 3.161 3.329 ( 1.343 -1.784 -0.273) 2.250 3.416 ( -1.858 -10.229 -1.624) 10.522 3.596 ( 4.335 7.196 -0.360) 8.408 4.008 ( -0.623 -1.571 -5.327) 5.589 4.223 ( 0.594 1.094 -5.963) 6.091 4.531 ( -0.527 -0.250 -7.474) 7.497 4.629 ( 2.274 -1.471 4.135) 4.943 4.685 ( -4.188 0.198 2.588) 4.928 5.139 ( -0.974 1.030 4.827) 5.031 5.664 ( 3.554 0.666 -1.213) 3.814 5.756 ( 1.490 -0.737 1.460) 2.213 5.953 ( -3.264 1.660 -1.467) 3.945 ======================= Grid point 93 (31/125) ======================= q-point: ( 0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 6.358 0.000 12.151) 13.714 0.586 ( 8.441 0.000 15.138) 17.333 0.742 ( 15.731 0.000 7.677) 17.505 1.066 ( 0.896 0.000 -0.796) 1.199 1.452 ( 0.472 0.000 -0.777) 0.910 1.834 ( 14.238 0.000 1.092) 14.280 1.934 ( 0.580 0.000 -0.660) 0.879 2.081 ( 4.394 0.000 -1.553) 4.661 2.620 ( -6.334 -0.000 10.627) 12.371 2.700 ( -2.906 -0.000 -1.559) 3.298 2.703 ( -5.249 -0.000 -1.115) 5.366 2.939 ( -4.484 -0.000 -1.448) 4.712 3.098 ( 6.012 0.000 3.052) 6.743 3.217 ( 3.720 0.000 9.078) 9.811 3.496 ( 5.998 0.000 -5.584) 8.195 3.858 ( -0.521 -0.000 -3.624) 3.661 4.340 ( 0.917 0.000 -1.135) 1.459 4.449 ( -2.293 -0.000 -6.627) 7.012 4.566 ( -4.289 -0.000 7.769) 8.874 4.791 ( -7.413 -0.000 2.578) 7.848 5.311 ( 7.340 0.000 0.675) 7.371 5.349 ( 1.117 0.000 2.378) 2.627 5.985 ( 2.959 0.000 -0.928) 3.101 6.018 ( -2.534 -0.000 -0.050) 2.535 ======================= Grid point 94 (32/125) ======================= q-point: ( 0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 7.831 -2.686 6.270) 10.385 0.740 ( 5.801 -6.484 10.602) 13.715 0.939 ( 9.947 -3.121 2.716) 10.773 1.071 ( 1.268 0.923 -0.129) 1.573 1.477 ( 0.734 -2.219 -1.239) 2.645 1.907 ( 2.686 1.728 0.172) 3.199 2.050 ( 10.585 -2.308 -1.056) 10.885 2.144 ( 3.634 -2.146 -1.011) 4.340 2.537 ( -4.672 1.502 9.583) 10.767 2.663 ( -2.223 0.431 -0.180) 2.271 2.670 ( -2.096 -1.491 0.429) 2.608 2.915 ( -4.467 -3.971 -0.479) 5.996 3.152 ( 5.632 3.943 1.842) 7.118 3.228 ( 3.197 1.639 5.735) 6.767 3.616 ( 5.865 -4.947 -5.619) 9.510 3.874 ( -0.292 -2.789 -2.944) 4.065 4.324 ( 1.598 3.708 -4.421) 5.988 4.452 ( -1.626 -2.918 -4.900) 5.931 4.538 ( -0.029 0.310 5.390) 5.399 4.724 ( -6.121 -1.458 3.382) 7.144 5.300 ( -1.071 3.987 3.152) 5.194 5.441 ( 6.454 -4.032 0.499) 7.626 5.944 ( -0.586 4.161 -1.023) 4.325 6.036 ( 0.046 -0.534 -1.367) 1.468 ======================= Grid point 95 (33/125) ======================= q-point: ( 0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 6.578 -6.156 0.114) 9.010 0.879 ( 3.749 -4.039 3.532) 6.546 1.040 ( 2.770 0.311 -0.014) 2.787 1.088 ( 2.164 -1.099 1.864) 3.061 1.528 ( 0.629 -3.220 -2.634) 4.207 1.903 ( -3.392 -1.664 0.295) 3.790 2.141 ( 2.877 -0.135 -3.024) 4.176 2.247 ( 7.324 -1.254 -1.028) 7.502 2.474 ( -3.117 0.453 9.569) 10.074 2.629 ( -2.165 0.497 1.126) 2.490 2.692 ( 0.007 -1.355 1.220) 1.824 2.934 ( -1.994 -2.982 0.863) 3.690 3.144 ( 4.940 1.608 1.878) 5.524 3.283 ( 4.016 -1.451 1.784) 4.628 3.731 ( 4.314 -1.458 -5.813) 7.384 3.926 ( 0.595 -3.253 -2.511) 4.152 4.287 ( 0.828 2.886 -6.529) 7.187 4.480 ( -0.745 -2.526 -4.950) 5.607 4.560 ( 2.162 -1.597 4.235) 5.016 4.678 ( -4.001 -0.526 3.864) 5.587 5.209 ( -3.345 3.836 4.091) 6.530 5.589 ( 6.354 -5.003 -0.327) 8.094 5.861 ( -2.041 4.641 -1.149) 5.198 6.012 ( -1.332 2.653 -1.430) 3.295 ======================= Grid point 96 (34/125) ======================= q-point: ( 0.44 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 3.508 -2.254 0.607) 4.213 0.963 ( 3.028 -2.272 -2.083) 4.321 1.047 ( 0.360 0.617 0.413) 0.825 1.113 ( -0.532 -0.330 -0.549) 0.832 1.581 ( 0.368 -2.649 -4.233) 5.007 1.869 ( -8.337 -3.107 0.966) 8.949 2.164 ( 0.560 -0.465 -5.318) 5.367 2.328 ( 6.640 1.507 -1.130) 6.902 2.448 ( -1.409 -0.365 9.463) 9.574 2.598 ( -2.014 0.102 2.699) 3.369 2.675 ( -5.048 -1.214 1.250) 5.341 2.960 ( 6.090 2.921 1.392) 6.896 3.241 ( 1.131 -7.795 0.466) 7.890 3.342 ( 2.741 -0.503 0.169) 2.791 3.757 ( 3.520 4.498 -4.158) 7.065 3.975 ( 0.884 -2.374 -3.054) 3.968 4.254 ( 0.038 2.357 -6.868) 7.261 4.504 ( -0.705 -1.721 -6.934) 7.179 4.630 ( 2.779 -2.898 3.125) 5.088 4.648 ( -0.746 0.246 4.622) 4.688 5.127 ( -3.227 1.124 4.584) 5.717 5.724 ( 4.807 -2.389 -1.063) 5.472 5.760 ( -3.497 3.775 -0.420) 5.163 5.944 ( -1.971 2.345 -0.991) 3.220 ======================= Grid point 97 (35/125) ======================= q-point: (-0.44 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 1.474 1.529 0.981) 2.339 0.973 ( -2.587 2.892 0.773) 3.956 1.044 ( -0.701 0.509 0.462) 0.982 1.107 ( -0.068 -0.874 -5.921) 5.986 1.611 ( 0.119 -0.810 -5.109) 5.174 1.801 ( -9.948 -2.694 1.351) 10.395 2.165 ( -0.015 1.016 -7.110) 7.182 2.359 ( 3.238 2.706 -1.891) 4.624 2.447 ( 0.014 -0.787 8.174) 8.211 2.584 ( -1.339 -1.127 4.480) 4.809 2.649 ( -4.280 -3.563 2.735) 6.204 2.979 ( 6.965 4.759 0.971) 8.491 3.343 ( -2.040 -2.611 -1.294) 3.557 3.369 ( -0.309 -3.828 0.083) 3.842 3.678 ( 2.630 10.709 -1.808) 11.174 4.025 ( 2.138 -1.563 -4.311) 5.060 4.215 ( -1.200 1.655 -6.175) 6.504 4.517 ( -1.034 -1.417 -6.114) 6.360 4.633 ( 0.078 1.046 2.208) 2.444 4.722 ( 5.363 -2.488 3.367) 6.803 5.111 ( -1.171 -2.382 3.986) 4.789 5.645 ( -5.135 3.883 -1.287) 6.565 5.750 ( -1.328 1.713 1.312) 2.533 5.957 ( 3.168 -3.038 -1.230) 4.558 ======================= Grid point 98 (36/125) ======================= q-point: (-0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -3.535 4.118 0.206) 5.431 0.845 ( -4.602 6.668 0.242) 8.106 1.004 ( -1.506 1.169 1.162) 2.232 1.117 ( 0.420 1.346 -3.820) 4.071 1.606 ( -0.037 1.514 -4.816) 5.048 1.719 ( -8.425 -1.391 1.507) 8.671 2.134 ( -0.303 2.483 -7.551) 7.955 2.312 ( -1.963 4.632 -2.908) 5.811 2.478 ( 1.719 -1.975 6.309) 6.830 2.590 ( -1.888 -1.830 5.188) 5.816 2.691 ( 0.578 -4.900 4.897) 6.952 3.009 ( 7.535 2.253 0.603) 7.888 3.294 ( -1.697 4.597 -1.295) 5.069 3.405 ( -4.249 -2.157 -1.759) 5.079 3.524 ( 0.504 10.131 0.692) 10.167 4.049 ( 2.305 3.017 -5.934) 7.045 4.204 ( 0.036 -2.426 -4.650) 5.245 4.518 ( -1.458 -0.431 -1.599) 2.206 4.614 ( 1.043 1.806 -0.277) 2.104 4.841 ( 7.865 -2.465 2.166) 8.522 5.154 ( 0.198 -3.510 2.819) 4.507 5.501 ( -8.605 4.429 -1.186) 9.750 5.722 ( -1.139 -1.042 2.056) 2.571 6.055 ( 4.398 -2.886 -1.206) 5.397 ======================= Grid point 99 (37/125) ======================= q-point: (-0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -9.683 7.423 4.624) 13.048 0.694 ( -1.632 11.195 -4.171) 12.057 0.996 ( -0.003 -0.881 1.774) 1.981 1.060 ( -0.800 5.906 1.537) 6.155 1.567 ( -0.069 3.313 -3.666) 4.942 1.649 ( -5.179 -0.461 1.736) 5.482 2.093 ( 0.052 2.621 -7.176) 7.640 2.186 ( -3.143 7.224 -2.458) 8.253 2.539 ( 2.351 -2.447 8.369) 9.031 2.606 ( -1.833 -3.934 1.514) 4.597 2.796 ( 3.223 -5.334 5.542) 8.340 3.053 ( 2.820 5.035 -2.635) 6.344 3.204 ( 3.745 5.118 -0.728) 6.384 3.312 ( -0.374 6.675 -0.992) 6.758 3.441 ( -6.239 -1.283 0.996) 6.447 3.997 ( 0.212 4.848 -6.399) 8.031 4.284 ( 3.881 -3.711 -4.836) 7.227 4.491 ( -0.914 1.630 2.895) 3.446 4.621 ( 2.967 0.209 -0.603) 3.035 4.973 ( 8.658 -1.646 1.665) 8.969 5.207 ( -0.128 -2.952 1.655) 3.387 5.311 ( -10.365 5.280 -0.634) 11.650 5.753 ( -0.804 -4.249 1.675) 4.638 6.137 ( 3.932 -1.036 -1.907) 4.491 ======================= Grid point 100 (38/125) ======================= q-point: (-0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -0.000 8.694 7.513) 11.490 0.491 ( -0.000 12.642 -0.113) 12.642 0.918 ( -0.000 11.445 9.061) 14.597 1.022 ( 0.000 -1.809 0.703) 1.941 1.513 ( -0.000 3.590 -2.379) 4.306 1.623 ( 0.000 -0.710 1.846) 1.978 2.048 ( -0.000 7.689 -1.438) 7.822 2.059 ( -0.000 1.912 -5.828) 6.133 2.604 ( 0.000 -4.445 11.747) 12.560 2.664 ( 0.000 -4.609 -3.059) 5.531 2.909 ( 0.000 -5.507 6.507) 8.524 2.923 ( -0.000 8.845 -5.274) 10.298 3.137 ( -0.000 7.866 -1.505) 8.009 3.338 ( 0.000 -3.128 -3.389) 4.612 3.364 ( -0.000 3.225 2.424) 4.034 3.928 ( -0.000 4.138 -5.802) 7.126 4.346 ( -0.000 0.103 -7.528) 7.528 4.479 ( 0.000 -1.178 3.976) 4.147 4.670 ( 0.000 -2.735 2.748) 3.878 5.097 ( -0.000 8.376 -0.474) 8.389 5.108 ( 0.000 -4.135 1.890) 4.547 5.240 ( 0.000 -1.691 1.372) 2.177 5.822 ( 0.000 -5.374 0.982) 5.463 6.161 ( -0.000 1.893 -3.305) 3.808 ======================= Grid point 103 (39/125) ======================= q-point: ( 0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 6.761 0.000 6.563) 9.422 0.744 ( 5.903 0.000 14.062) 15.251 1.030 ( 7.120 0.000 0.025) 7.120 1.094 ( 1.300 0.000 -0.553) 1.413 1.470 ( 0.926 0.000 -0.642) 1.127 1.873 ( -6.530 -0.000 0.371) 6.541 2.138 ( -0.808 -0.000 -1.040) 1.317 2.219 ( 13.825 0.000 -0.031) 13.826 2.484 ( -5.449 -0.000 8.034) 9.707 2.627 ( -2.807 -0.000 2.241) 3.591 2.684 ( 4.215 0.000 -0.318) 4.227 2.843 ( -2.065 -0.000 0.165) 2.071 3.250 ( 6.319 0.000 0.821) 6.372 3.304 ( 3.389 0.000 6.515) 7.343 3.618 ( 3.791 0.000 -7.694) 8.578 3.849 ( 0.292 0.000 -2.128) 2.148 4.377 ( -3.144 -0.000 -7.928) 8.529 4.412 ( 4.068 0.000 -2.746) 4.908 4.555 ( 1.982 0.000 4.595) 5.004 4.657 ( -3.182 -0.000 4.138) 5.220 5.307 ( -4.147 -0.000 3.720) 5.571 5.472 ( 5.780 0.000 0.161) 5.783 5.921 ( -5.631 -0.000 -0.646) 5.668 6.077 ( 3.569 0.000 -3.418) 4.942 ======================= Grid point 104 (40/125) ======================= q-point: ( 0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 6.608 -3.103 3.035) 7.906 0.852 ( 3.946 -4.519 8.896) 10.730 1.085 ( 2.440 1.106 -0.511) 2.727 1.107 ( 1.575 0.206 0.420) 1.643 1.497 ( 0.840 -1.968 -1.108) 2.409 1.782 ( -10.469 -1.982 1.692) 10.788 2.131 ( -1.003 -1.043 -1.905) 2.392 2.338 ( 4.975 -0.558 -1.042) 5.113 2.421 ( -4.827 -0.364 7.955) 9.312 2.600 ( -2.416 -0.460 3.305) 4.119 2.724 ( 3.276 2.621 0.335) 4.209 2.881 ( 4.231 -3.664 0.739) 5.646 3.286 ( 5.300 6.192 3.220) 8.763 3.324 ( 4.381 -0.287 1.359) 4.596 3.706 ( 1.771 -5.120 -7.610) 9.341 3.887 ( 1.481 -3.250 -1.512) 3.878 4.328 ( -1.232 1.977 -7.839) 8.178 4.465 ( 2.612 -0.651 -3.799) 4.656 4.584 ( 3.662 0.235 4.298) 5.652 4.642 ( -0.710 -0.709 4.168) 4.287 5.216 ( -5.240 3.558 3.791) 7.382 5.576 ( 4.601 -4.737 -0.043) 6.604 5.839 ( -6.669 0.832 -0.960) 6.789 6.078 ( 1.117 3.908 -3.607) 5.434 ======================= Grid point 105 (41/125) ======================= q-point: ( 0.44 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 4.974 -3.445 1.379) 6.206 0.955 ( 2.947 -3.842 0.843) 4.915 1.069 ( -0.581 2.356 0.309) 2.446 1.105 ( -0.730 0.854 1.208) 1.650 1.543 ( 0.576 -2.835 -2.485) 3.814 1.695 ( -10.839 -3.916 2.268) 11.745 2.147 ( -0.157 -1.769 -3.775) 4.172 2.371 ( -2.282 -2.126 -2.168) 3.798 2.391 ( -2.620 -1.845 8.920) 9.478 2.580 ( -1.824 -0.247 4.512) 4.873 2.682 ( 1.401 5.372 1.080) 5.655 3.013 ( 6.062 -3.708 0.312) 7.113 3.264 ( 4.563 4.274 1.977) 6.557 3.377 ( 3.365 -0.000 0.111) 3.367 3.785 ( 0.842 -3.166 -6.384) 7.175 3.959 ( 1.990 -2.918 -1.443) 3.815 4.287 ( -0.587 2.227 -8.044) 8.367 4.492 ( 1.351 0.200 -4.967) 5.152 4.641 ( 4.155 -0.460 3.673) 5.565 4.657 ( 2.315 -0.884 4.565) 5.194 5.101 ( -5.218 2.347 3.765) 6.849 5.700 ( 1.183 -4.017 0.393) 4.206 5.746 ( -4.508 -0.031 -2.143) 4.992 5.997 ( -0.924 5.959 -2.319) 6.461 ======================= Grid point 106 (42/125) ======================= q-point: (-0.44 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 2.401 0.928 1.669) 3.067 0.983 ( -3.951 3.770 2.469) 5.993 1.040 ( 0.801 -0.918 -1.342) 1.812 1.089 ( -0.081 -1.348 -2.961) 3.254 1.589 ( 0.298 -2.283 -3.930) 4.554 1.643 ( -7.754 -3.929 1.977) 8.914 2.169 ( 0.174 -0.741 -6.100) 6.147 2.361 ( -4.316 -2.027 -2.848) 5.554 2.407 ( -1.238 -3.059 8.405) 9.030 2.565 ( -1.151 -0.156 6.370) 6.475 2.633 ( 2.327 3.261 1.816) 4.399 3.101 ( 4.457 0.747 -0.179) 4.522 3.263 ( 0.605 0.235 0.870) 1.086 3.398 ( 1.623 1.316 -0.461) 2.140 3.810 ( 1.389 2.291 -5.335) 5.970 4.026 ( 3.343 -2.338 -0.946) 4.188 4.239 ( -1.124 3.017 -7.755) 8.397 4.492 ( -0.415 0.377 -5.285) 5.315 4.665 ( 2.177 1.619 3.290) 4.264 4.741 ( 4.839 -3.197 3.608) 6.830 5.050 ( -2.726 -2.304 2.670) 4.458 5.620 ( -6.721 2.505 -0.706) 7.207 5.784 ( 0.383 2.024 -1.055) 2.314 5.945 ( 1.507 -1.660 -0.639) 2.331 ======================= Grid point 107 (43/125) ======================= q-point: (-0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -5.167 5.944 3.713) 8.707 0.921 ( 1.436 3.491 -0.117) 3.777 1.009 ( -1.619 1.942 1.865) 3.142 1.133 ( 1.149 -0.955 -6.405) 6.577 1.613 ( 0.049 -0.555 -4.655) 4.688 1.621 ( -3.901 -2.195 1.699) 4.788 2.166 ( 0.213 1.391 -7.977) 8.100 2.327 ( -2.856 0.998 -3.324) 4.494 2.450 ( 0.141 -3.546 5.388) 6.452 2.555 ( -1.008 -0.117 8.458) 8.518 2.650 ( 1.943 -1.881 3.484) 4.411 3.128 ( 5.372 1.875 -0.145) 5.692 3.254 ( -4.368 -1.340 -0.470) 4.593 3.377 ( 0.193 2.727 -0.301) 2.750 3.731 ( 1.543 10.587 -3.963) 11.410 4.110 ( 4.206 -1.273 -2.735) 5.176 4.177 ( -1.727 1.403 -5.379) 5.821 4.489 ( -0.532 -1.358 -4.080) 4.333 4.652 ( 0.714 1.932 1.516) 2.557 4.858 ( 4.063 -4.684 2.349) 6.631 5.088 ( -0.617 -4.459 1.383) 4.710 5.493 ( -5.037 4.903 -0.956) 7.094 5.725 ( -0.655 2.925 1.343) 3.284 6.037 ( 2.461 -5.021 -1.151) 5.709 ======================= Grid point 108 (44/125) ======================= q-point: (-0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -0.000 7.773 5.133) 9.315 0.841 ( -0.000 8.357 -3.881) 9.215 0.984 ( 0.000 -0.051 2.828) 2.828 1.126 ( -0.000 2.708 -3.726) 4.606 1.606 ( -0.000 1.640 -4.537) 4.824 1.615 ( 0.000 -0.464 1.794) 1.853 2.135 ( -0.000 2.706 -8.577) 8.994 2.262 ( -0.000 5.055 -3.119) 5.940 2.516 ( 0.000 -4.559 1.194) 4.712 2.546 ( 0.000 -0.136 10.309) 10.310 2.722 ( 0.000 -5.618 5.279) 7.709 3.165 ( -0.000 3.961 -1.614) 4.277 3.222 ( 0.000 -3.718 -2.088) 4.264 3.329 ( -0.000 3.241 0.862) 3.354 3.550 ( -0.000 13.375 -1.672) 13.479 4.076 ( -0.000 5.237 -7.533) 9.174 4.233 ( 0.000 -5.652 -0.959) 5.733 4.507 ( 0.000 -0.096 -2.332) 2.334 4.637 ( -0.000 0.317 -0.423) 0.528 4.961 ( 0.000 -5.264 2.181) 5.698 5.151 ( 0.000 -4.082 1.002) 4.203 5.360 ( -0.000 7.882 -1.075) 7.955 5.707 ( 0.000 -1.051 2.358) 2.582 6.124 ( 0.000 -3.830 -2.009) 4.325 ======================= Grid point 113 (45/125) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 5.043 0.000 3.347) 6.053 0.867 ( 4.171 0.000 10.508) 11.306 1.122 ( 1.333 0.000 -0.590) 1.458 1.123 ( 1.000 0.000 -0.325) 1.052 1.492 ( 0.858 0.000 -0.187) 0.878 1.620 ( -12.792 -0.000 3.321) 13.215 2.110 ( -0.708 -0.000 -1.871) 2.001 2.319 ( -4.985 -0.000 -0.861) 5.059 2.371 ( -3.365 -0.000 7.224) 7.969 2.569 ( -1.933 -0.000 4.798) 5.173 2.803 ( 3.692 0.000 0.474) 3.723 2.930 ( 8.230 0.000 0.655) 8.256 3.366 ( 2.776 0.000 2.164) 3.520 3.408 ( 5.615 0.000 3.442) 6.585 3.673 ( 0.944 0.000 -9.596) 9.642 3.883 ( 2.311 0.000 -1.060) 2.542 4.324 ( -1.212 -0.000 -9.092) 9.173 4.499 ( 2.781 0.000 -2.406) 3.677 4.640 ( 1.560 0.000 4.320) 4.593 4.646 ( 5.586 0.000 3.317) 6.497 5.177 ( -6.191 -0.000 3.665) 7.195 5.583 ( 3.416 0.000 0.007) 3.416 5.756 ( -7.562 -0.000 -0.881) 7.613 6.112 ( -0.953 -0.000 -4.671) 4.767 ======================= Grid point 114 (46/125) ======================= q-point: ( 0.44 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 4.016 -3.657 1.588) 5.659 0.932 ( 2.603 -2.803 7.064) 8.034 1.101 ( -1.038 3.222 0.179) 3.390 1.122 ( 0.136 1.437 0.115) 1.448 1.503 ( -8.426 -3.481 3.027) 9.606 1.518 ( -1.078 -2.250 0.299) 2.513 2.117 ( -0.194 -1.581 -2.577) 3.030 2.267 ( -5.845 -2.330 -1.224) 6.411 2.339 ( -2.957 -1.226 7.742) 8.378 2.553 ( -1.365 -0.460 5.765) 5.942 2.794 ( 1.932 4.816 1.000) 5.285 3.047 ( 6.707 -2.098 -0.071) 7.028 3.380 ( 2.322 2.733 2.681) 4.477 3.434 ( 4.184 2.947 0.419) 5.135 3.725 ( 0.261 -4.701 -7.491) 8.848 3.936 ( 2.233 -2.913 -1.323) 3.902 4.305 ( -0.612 1.125 -9.252) 9.340 4.523 ( 1.739 0.546 -2.820) 3.357 4.675 ( 2.988 -0.961 4.009) 5.091 4.716 ( 6.924 0.969 3.358) 7.756 5.072 ( -6.535 2.966 3.465) 7.969 5.648 ( -1.905 -2.040 -0.001) 2.791 5.677 ( -2.570 -2.586 -1.055) 3.796 6.059 ( -2.202 3.986 -4.206) 6.199 ======================= Grid point 115 (47/125) ======================= q-point: ( 0.56 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 1.959 -2.024 2.535) 3.790 1.002 ( -3.241 5.259 2.410) 6.631 1.018 ( 1.928 -4.799 -0.703) 5.220 1.089 ( -0.613 2.498 0.795) 2.692 1.497 ( -4.311 -5.696 2.745) 7.653 1.555 ( 0.246 -2.544 -1.936) 3.206 2.147 ( 0.105 -2.147 -4.342) 4.845 2.256 ( -3.693 -3.812 -2.035) 5.685 2.344 ( -1.408 -2.909 8.035) 8.661 2.549 ( -0.640 -0.501 6.992) 7.040 2.731 ( 1.329 5.462 1.418) 5.798 3.130 ( 2.765 -1.102 -0.878) 3.103 3.339 ( 1.516 5.277 1.549) 5.705 3.435 ( 1.353 1.512 -0.689) 2.142 3.796 ( 0.271 -3.941 -5.718) 6.950 4.015 ( 2.077 -3.966 -1.010) 4.589 4.271 ( -0.514 2.486 -9.060) 9.409 4.520 ( 0.648 1.969 -4.361) 4.829 4.736 ( 3.250 -1.405 3.486) 4.969 4.755 ( 3.839 3.463 5.385) 7.465 4.979 ( -4.224 -1.500 1.563) 4.747 5.579 ( -4.317 1.316 -0.456) 4.536 5.771 ( 1.024 -4.902 -1.250) 5.161 5.968 ( -0.960 4.030 -2.191) 4.687 ======================= Grid point 116 (48/125) ======================= q-point: (-0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -0.000 6.034 3.907) 7.188 0.962 ( -0.000 0.218 1.499) 1.515 1.035 ( -0.000 3.106 1.814) 3.597 1.104 ( 0.000 -3.870 -5.422) 6.661 1.549 ( 0.000 -4.261 2.015) 4.713 1.593 ( 0.000 -2.092 -3.633) 4.192 2.173 ( 0.000 -0.795 -6.630) 6.677 2.288 ( 0.000 -3.018 -2.760) 4.090 2.389 ( 0.000 -3.966 7.019) 8.062 2.550 ( 0.000 -0.132 8.336) 8.337 2.674 ( -0.000 2.993 2.032) 3.618 3.156 ( 0.000 -0.791 -1.427) 1.632 3.269 ( -0.000 4.761 1.329) 4.943 3.417 ( -0.000 2.063 -0.870) 2.239 3.829 ( -0.000 1.047 -5.969) 6.060 4.091 ( 0.000 -3.751 0.582) 3.796 4.219 ( -0.000 3.896 -8.755) 9.583 4.487 ( -0.000 1.843 -4.875) 5.212 4.697 ( -0.000 3.851 4.903) 6.234 4.812 ( 0.000 -4.297 2.610) 5.027 5.014 ( 0.000 -4.589 0.585) 4.626 5.521 ( -0.000 2.834 -0.470) 2.873 5.780 ( -0.000 3.723 -0.968) 3.847 5.972 ( 0.000 -4.555 -0.660) 4.602 ======================= Grid point 123 (49/125) ======================= q-point: ( 0.44 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 2.209 0.000 2.265) 3.163 0.938 ( 1.547 0.000 8.687) 8.824 1.128 ( -0.234 -0.000 -0.450) 0.507 1.138 ( 0.243 0.000 -0.438) 0.501 1.360 ( -6.792 -0.000 5.582) 8.792 1.509 ( 0.406 0.000 0.493) 0.638 2.102 ( -0.103 -0.000 -2.110) 2.112 2.188 ( -3.780 -0.000 -1.684) 4.138 2.298 ( -1.924 -0.000 8.437) 8.653 2.537 ( -0.690 -0.000 6.408) 6.445 2.846 ( 0.443 0.000 1.031) 1.122 3.099 ( 4.174 0.000 -0.200) 4.179 3.412 ( 1.018 0.000 1.282) 1.637 3.519 ( 2.814 0.000 4.130) 4.998 3.680 ( 0.015 0.000 -10.040) 10.040 3.935 ( 1.437 0.000 -1.442) 2.036 4.308 ( -0.278 -0.000 -9.628) 9.632 4.543 ( 0.898 0.000 -1.607) 1.841 4.700 ( 2.196 0.000 3.681) 4.286 4.815 ( 7.797 0.000 1.963) 8.040 5.019 ( -6.928 -0.000 4.022) 8.010 5.595 ( -3.990 -0.000 -0.647) 4.042 5.641 ( 0.854 0.000 -0.126) 0.864 6.061 ( -1.994 -0.000 -4.870) 5.262 ======================= Grid point 124 (50/125) ======================= q-point: (-0.44 -0.56 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 -3.593 1.444) 3.872 0.966 ( 0.000 -2.712 6.409) 6.959 1.071 ( -0.000 5.719 1.432) 5.895 1.124 ( -0.000 1.962 -0.164) 1.969 1.376 ( 0.000 -6.118 4.158) 7.398 1.524 ( 0.000 -1.664 -0.113) 1.668 2.116 ( 0.000 -1.768 -2.730) 3.252 2.183 ( 0.000 -2.407 -1.886) 3.058 2.299 ( 0.000 -1.684 8.505) 8.670 2.536 ( 0.000 -0.471 6.788) 6.804 2.813 ( -0.000 4.173 1.239) 4.353 3.134 ( 0.000 -0.948 -0.587) 1.115 3.407 ( -0.000 1.931 1.379) 2.373 3.489 ( -0.000 4.322 0.806) 4.397 3.728 ( 0.000 -4.773 -6.850) 8.349 3.969 ( 0.000 -3.138 -1.523) 3.488 4.297 ( -0.000 1.242 -9.549) 9.630 4.544 ( -0.000 0.667 -2.363) 2.455 4.724 ( 0.000 -1.386 3.351) 3.626 4.897 ( -0.000 6.732 6.478) 9.343 4.903 ( 0.000 -2.226 -0.097) 2.228 5.566 ( -0.000 0.562 -0.572) 0.802 5.692 ( 0.000 -5.313 -0.367) 5.325 6.021 ( -0.000 3.421 -4.172) 5.395 ======================= Grid point 166 (51/125) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 0.000 10.261) 10.261 0.689 ( 0.000 0.000 13.997) 13.997 1.022 ( 0.000 0.000 -2.295) 2.295 1.038 ( 0.000 0.000 18.213) 18.213 1.406 ( 0.000 0.000 -2.632) 2.632 1.698 ( 0.000 0.000 2.794) 2.794 1.897 ( 0.000 0.000 -0.557) 0.557 1.952 ( 0.000 0.000 -4.893) 4.893 2.684 ( 0.000 0.000 -0.882) 0.882 2.751 ( 0.000 0.000 -0.891) 0.891 2.956 ( 0.000 0.000 1.454) 1.454 2.985 ( 0.000 0.000 9.140) 9.140 3.145 ( 0.000 0.000 6.964) 6.964 3.247 ( 0.000 0.000 -8.409) 8.409 3.428 ( 0.000 0.000 13.238) 13.238 3.737 ( 0.000 0.000 -6.588) 6.588 4.305 ( 0.000 0.000 -10.114) 10.114 4.324 ( 0.000 0.000 -3.258) 3.258 4.806 ( 0.000 0.000 0.844) 0.844 4.940 ( 0.000 0.000 0.165) 0.165 5.226 ( 0.000 0.000 2.476) 2.476 5.298 ( 0.000 0.000 1.727) 1.727 5.993 ( 0.000 0.000 1.694) 1.694 6.055 ( 0.000 0.000 0.332) 0.332 ======================= Grid point 167 (52/125) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 10.681 -2.957 7.666) 13.476 0.666 ( 2.072 3.078 13.675) 14.170 1.027 ( 0.275 -0.193 -0.743) 0.815 1.073 ( 0.865 -2.851 13.425) 13.752 1.412 ( 0.375 -0.469 -3.646) 3.695 1.730 ( 6.634 1.297 2.835) 7.330 1.920 ( -0.384 -1.678 -3.871) 4.236 1.978 ( 4.857 -1.116 -2.951) 5.792 2.669 ( -0.185 1.683 -0.238) 1.710 2.753 ( -2.693 -2.526 -0.041) 3.692 2.931 ( -5.577 0.510 8.719) 10.362 2.991 ( -1.177 -5.171 3.615) 6.418 3.130 ( 1.874 3.204 5.634) 6.747 3.266 ( 2.555 1.601 -5.143) 5.962 3.458 ( 2.128 -2.313 8.632) 9.186 3.752 ( 1.025 -1.192 -6.978) 7.153 4.226 ( -1.450 4.870 -7.236) 8.842 4.375 ( -1.806 -3.954 -6.938) 8.187 4.744 ( -5.231 1.853 3.717) 6.679 4.936 ( -6.139 -3.525 0.559) 7.101 5.253 ( 6.030 0.830 1.787) 6.344 5.328 ( 5.122 1.283 1.278) 5.433 5.941 ( -0.745 4.248 2.135) 4.812 6.075 ( -2.033 -2.412 -0.526) 3.198 ======================= Grid point 168 (53/125) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 3.315 0.227 8.827) 9.431 0.793 ( 10.187 -3.132 4.921) 11.739 1.032 ( 0.095 -0.213 1.048) 1.073 1.113 ( 1.069 -0.381 6.386) 6.486 1.427 ( 0.365 -0.861 -5.830) 5.905 1.805 ( 9.041 1.658 2.336) 9.484 1.929 ( 1.584 0.723 -7.165) 7.373 2.095 ( 5.964 -4.149 -2.544) 7.698 2.634 ( -0.369 2.289 1.531) 2.779 2.752 ( -3.471 -1.847 2.984) 4.936 2.877 ( -6.038 -2.830 7.798) 10.260 3.070 ( -2.520 -2.712 5.190) 6.375 3.096 ( 2.536 -0.372 3.739) 4.533 3.262 ( 1.963 1.149 -0.584) 2.348 3.530 ( 4.479 -1.197 0.989) 4.741 3.792 ( 1.296 -1.855 -7.782) 8.104 4.142 ( -1.213 3.728 -7.292) 8.279 4.390 ( -2.995 -1.950 -8.599) 9.313 4.675 ( -2.503 0.281 6.022) 6.527 4.893 ( -7.657 -2.130 1.910) 8.174 5.303 ( 2.941 2.049 2.239) 4.226 5.394 ( 8.813 -0.406 -0.120) 8.823 5.869 ( -0.603 4.035 2.044) 4.563 6.062 ( -3.814 -0.507 -1.233) 4.041 ======================= Grid point 169 (54/125) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 3.763 -3.479 1.626) 5.376 0.918 ( 4.175 -1.115 3.453) 5.532 1.041 ( 0.849 -0.651 1.761) 2.060 1.107 ( 0.777 2.310 1.116) 2.681 1.444 ( 0.150 -0.842 -7.760) 7.807 1.885 ( 5.300 -0.461 -0.903) 5.396 1.946 ( 5.405 2.588 -6.804) 9.067 2.209 ( 2.768 -3.273 -2.807) 5.124 2.602 ( 0.402 1.583 3.493) 3.856 2.733 ( -1.991 -0.336 5.506) 5.864 2.863 ( -5.680 -4.294 5.382) 8.926 2.974 ( -0.713 7.089 5.043) 8.729 3.241 ( 0.712 -10.612 3.998) 11.363 3.286 ( 1.627 -0.933 -1.916) 2.681 3.588 ( 4.964 1.304 -0.372) 5.146 3.826 ( 0.279 -1.237 -9.156) 9.244 4.093 ( 0.629 2.211 -7.250) 7.606 4.366 ( -3.265 -0.083 -10.107) 10.621 4.674 ( 0.359 -1.302 5.376) 5.543 4.829 ( -5.936 -0.513 3.334) 6.828 5.279 ( 0.294 2.699 4.116) 4.931 5.523 ( 8.359 -1.761 -2.349) 8.860 5.810 ( -0.625 2.466 2.206) 3.368 6.003 ( -4.597 1.412 -1.466) 5.028 ======================= Grid point 170 (55/125) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 3.142 -4.354 -1.711) 5.636 0.919 ( -1.370 2.403 -0.361) 2.790 1.067 ( 0.233 -0.598 1.769) 1.882 1.083 ( 1.171 1.408 0.442) 1.884 1.454 ( 0.025 -0.331 -8.842) 8.849 1.935 ( -0.485 -2.096 -10.359) 10.580 1.974 ( 5.444 2.950 0.684) 6.230 2.254 ( -0.273 -1.174 -1.911) 2.259 2.600 ( 1.114 0.362 4.537) 4.686 2.719 ( -0.541 0.106 6.330) 6.354 2.845 ( -5.337 -1.871 -0.222) 5.660 2.900 ( 2.431 3.087 9.410) 10.198 3.312 ( 0.651 -0.441 -2.810) 2.918 3.382 ( -0.233 -6.160 0.699) 6.204 3.607 ( 2.733 2.108 1.696) 3.845 3.839 ( -0.179 -0.510 -10.317) 10.331 4.085 ( 0.880 0.591 -6.791) 6.873 4.328 ( -1.737 0.433 -11.306) 11.447 4.704 ( 1.010 -0.856 3.662) 3.894 4.777 ( -2.677 0.115 4.810) 5.506 5.248 ( -0.174 1.073 5.092) 5.206 5.617 ( 3.687 -0.266 -3.352) 4.990 5.796 ( 0.710 -0.702 2.257) 2.468 5.922 ( -3.444 1.941 -1.254) 4.148 ======================= Grid point 176 (56/125) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 2.499 0.000 12.431) 12.679 0.739 ( 13.432 0.000 4.150) 14.058 1.040 ( 1.358 0.000 -1.686) 2.165 1.055 ( 1.350 0.000 15.814) 15.871 1.416 ( 0.831 0.000 -2.332) 2.476 1.869 ( 13.262 0.000 2.078) 13.424 1.899 ( -0.330 -0.000 -3.064) 3.081 2.041 ( 6.224 0.000 -1.958) 6.524 2.673 ( -1.768 -0.000 -0.496) 1.837 2.702 ( -1.920 -0.000 1.143) 2.234 2.843 ( -8.139 -0.000 4.730) 9.413 2.935 ( -1.750 -0.000 6.421) 6.655 3.184 ( 2.951 0.000 4.862) 5.688 3.342 ( 4.861 0.000 -8.123) 9.466 3.451 ( 1.665 0.000 12.401) 12.512 3.753 ( 0.763 0.000 -6.127) 6.174 4.269 ( -2.912 -0.000 -10.306) 10.710 4.296 ( -0.837 -0.000 -3.665) 3.759 4.693 ( -4.462 -0.000 4.650) 6.445 4.839 ( -5.772 -0.000 1.688) 6.014 5.333 ( 6.481 0.000 1.405) 6.632 5.398 ( 3.920 0.000 1.864) 4.340 5.973 ( -0.525 -0.000 -0.075) 0.531 6.016 ( -3.211 -0.000 -0.173) 3.216 ======================= Grid point 177 (57/125) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 3.794 2.494 10.346) 11.299 0.887 ( 9.424 -0.705 3.384) 10.038 1.042 ( 1.057 0.838 1.642) 2.125 1.107 ( 1.677 -2.409 8.232) 8.740 1.428 ( 0.885 -0.053 -3.336) 3.452 1.886 ( -0.128 0.433 -3.001) 3.035 2.032 ( 12.516 1.952 -0.158) 12.669 2.122 ( 5.158 -1.965 -0.949) 5.600 2.649 ( -0.548 0.661 0.496) 0.992 2.698 ( -0.625 -1.061 2.369) 2.670 2.760 ( -7.187 -1.759 5.863) 9.440 2.949 ( -2.213 -4.783 6.661) 8.494 3.198 ( 3.619 3.778 2.400) 5.756 3.332 ( 2.662 4.481 0.451) 5.232 3.532 ( 3.242 -4.582 1.894) 5.924 3.777 ( 0.842 -1.983 -5.924) 6.304 4.194 ( -1.218 3.559 -8.140) 8.967 4.322 ( -1.202 -2.164 -7.050) 7.472 4.654 ( -1.282 0.180 5.141) 5.301 4.789 ( -4.906 -1.547 2.490) 5.715 5.370 ( 1.652 3.145 3.037) 4.674 5.458 ( 5.163 -2.531 1.035) 5.843 5.921 ( -1.423 3.852 -0.893) 4.202 6.004 ( -2.864 -1.393 -1.639) 3.582 ======================= Grid point 178 (58/125) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 4.944 0.179 5.316) 7.261 0.971 ( 4.246 1.066 4.522) 6.294 1.049 ( 1.533 -0.043 0.713) 1.692 1.138 ( 0.706 0.438 3.557) 3.653 1.439 ( 0.623 -0.243 -5.753) 5.792 1.879 ( -1.812 -1.082 -3.836) 4.378 2.081 ( 2.827 2.956 -1.463) 4.344 2.222 ( 6.795 -0.765 -1.306) 6.962 2.640 ( 1.926 1.751 2.744) 3.782 2.692 ( -3.661 -1.595 5.536) 6.825 2.741 ( -2.865 -2.646 3.269) 5.089 3.004 ( -1.766 -4.267 7.432) 8.750 3.175 ( 3.959 2.637 0.502) 4.783 3.326 ( 3.221 1.248 1.771) 3.882 3.629 ( 3.403 -2.747 -2.339) 4.960 3.820 ( 1.166 -1.544 -6.946) 7.211 4.140 ( -0.383 2.540 -7.559) 7.984 4.326 ( -0.916 -0.307 -8.942) 8.994 4.661 ( 1.087 -1.204 4.828) 5.093 4.761 ( -3.028 -1.118 3.525) 4.780 5.310 ( -2.412 3.276 4.960) 6.415 5.575 ( 5.988 -3.284 -1.141) 6.924 5.839 ( -2.959 3.299 -0.686) 4.484 5.972 ( -2.673 1.097 -2.201) 3.632 ======================= Grid point 179 (59/125) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 4.970 -1.949 -0.188) 5.342 0.963 ( 1.040 3.484 3.178) 4.829 1.067 ( 0.590 0.156 1.319) 1.453 1.117 ( -0.331 2.165 0.883) 2.361 1.450 ( 0.423 -0.364 -7.773) 7.793 1.871 ( -4.465 -2.552 -3.026) 5.967 2.037 ( -2.062 2.768 -4.310) 5.522 2.290 ( 4.631 1.058 -2.467) 5.353 2.633 ( 1.082 2.341 4.014) 4.771 2.684 ( -2.886 -2.869 7.282) 8.342 2.736 ( -2.315 -1.810 4.381) 5.275 3.016 ( 3.408 3.049 4.653) 6.524 3.242 ( 0.425 -5.666 -1.122) 5.791 3.352 ( 2.781 0.378 1.433) 3.151 3.688 ( 3.131 0.848 -1.580) 3.608 3.845 ( 1.528 0.091 -8.764) 8.897 4.102 ( -1.123 1.446 -7.407) 7.630 4.319 ( 0.356 0.341 -10.179) 10.191 4.700 ( 1.319 -1.006 3.908) 4.245 4.758 ( 0.461 -1.025 4.688) 4.821 5.236 ( -3.736 0.983 5.379) 6.623 5.661 ( 1.862 0.919 -4.250) 4.730 5.778 ( -1.680 -1.151 1.605) 2.592 5.918 ( -1.561 1.820 -1.361) 2.757 ======================= Grid point 180 (60/125) ======================= q-point: (-0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.124 5.985 0.295) 5.994 0.923 ( 3.520 -1.324 -2.807) 4.693 1.051 ( -2.098 0.364 1.579) 2.651 1.079 ( -0.838 1.597 1.967) 2.668 1.458 ( 0.304 0.001 -8.826) 8.831 1.838 ( -8.025 -2.769 1.024) 8.551 1.970 ( -1.251 2.797 -9.810) 10.278 2.296 ( -0.060 2.085 -4.103) 4.603 2.598 ( -0.552 1.776 5.101) 5.430 2.705 ( -0.078 -2.306 7.147) 7.510 2.774 ( -0.007 -4.757 7.611) 8.975 3.008 ( 5.093 4.617 2.304) 7.250 3.297 ( -1.734 -2.043 -3.308) 4.257 3.379 ( -0.084 -1.446 1.515) 2.096 3.662 ( 1.687 6.496 0.883) 6.769 3.862 ( 2.149 0.736 -10.617) 10.857 4.068 ( -1.825 0.417 -7.575) 7.803 4.337 ( 1.785 -1.046 -10.144) 10.353 4.709 ( 0.488 0.954 4.582) 4.706 4.808 ( 4.147 -1.652 4.188) 6.121 5.202 ( -3.298 -2.188 4.332) 5.868 5.592 ( -5.278 3.256 -3.841) 7.295 5.790 ( -0.903 0.008 2.380) 2.545 5.932 ( 3.511 -2.514 -0.998) 4.432 ======================= Grid point 181 (61/125) ======================= q-point: (-0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -1.034 7.301 -1.473) 7.520 0.909 ( -3.819 4.022 4.124) 6.912 1.039 ( -0.129 -0.745 0.658) 1.002 1.067 ( -0.316 -1.259 0.607) 1.433 1.456 ( 0.171 0.662 -8.793) 8.820 1.768 ( -7.880 -1.312 3.090) 8.566 1.928 ( -0.589 1.426 -11.512) 11.615 2.228 ( -3.469 3.757 -5.002) 7.153 2.582 ( -0.315 -0.402 4.667) 4.695 2.751 ( 2.505 -1.530 7.703) 8.244 2.855 ( -0.258 -5.719 9.864) 11.405 3.016 ( 6.616 2.996 0.042) 7.263 3.267 ( -3.202 1.661 -1.851) 4.054 3.370 ( -1.469 2.361 0.011) 2.781 3.556 ( -0.955 6.443 2.663) 7.037 3.859 ( 0.920 2.502 -11.270) 11.581 4.067 ( 0.641 -1.616 -7.873) 8.062 4.384 ( 1.841 -1.897 -9.546) 9.905 4.694 ( 0.685 1.469 6.028) 6.242 4.901 ( 6.722 -1.808 3.045) 7.598 5.215 ( -2.465 -3.656 2.640) 5.139 5.456 ( -8.378 3.701 -3.131) 9.680 5.786 ( -0.157 -1.070 3.830) 3.980 6.026 ( 4.157 -2.784 -1.379) 5.189 ======================= Grid point 182 (62/125) ======================= q-point: (-0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -1.137 5.320 3.303) 6.364 0.761 ( -6.264 6.256 6.995) 11.283 1.039 ( 0.208 0.521 1.870) 1.952 1.094 ( -0.229 -1.698 2.104) 2.713 1.442 ( -0.003 1.249 -7.751) 7.851 1.703 ( -4.773 -0.438 3.311) 5.825 1.912 ( -0.410 -0.090 -9.791) 9.800 2.113 ( -3.315 5.496 -4.322) 7.738 2.599 ( -0.144 -2.130 2.642) 3.396 2.797 ( 2.018 -0.723 8.411) 8.680 2.943 ( 2.224 -4.481 8.593) 9.943 3.047 ( 2.621 3.093 0.375) 4.071 3.202 ( -0.673 2.020 1.106) 2.399 3.266 ( -1.470 7.276 -0.957) 7.484 3.484 ( -2.689 0.521 3.097) 4.135 3.816 ( -0.586 3.013 -10.193) 10.645 4.120 ( 2.169 -2.436 -8.947) 9.523 4.426 ( 1.331 -0.846 -8.843) 8.982 4.698 ( 1.946 -0.340 6.714) 6.999 5.015 ( 8.726 -0.722 1.944) 8.969 5.239 ( -2.215 -2.321 1.113) 3.396 5.289 ( -9.996 2.719 -1.348) 10.447 5.820 ( 0.204 -3.086 4.281) 5.281 6.099 ( 2.669 -1.117 -1.700) 3.356 ======================= Grid point 183 (63/125) ======================= q-point: (-0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -0.000 6.724 9.000) 11.235 0.621 ( 0.000 -0.063 10.700) 10.700 1.032 ( -0.000 0.538 -0.096) 0.547 1.099 ( -0.000 0.874 8.414) 8.460 1.423 ( -0.000 1.161 -5.928) 6.041 1.678 ( 0.000 -0.520 3.316) 3.357 1.921 ( 0.000 -1.333 -7.494) 7.611 2.003 ( -0.000 5.729 -2.766) 6.361 2.636 ( 0.000 -2.602 0.715) 2.698 2.811 ( -0.000 1.457 3.045) 3.375 2.972 ( -0.000 3.410 10.134) 10.693 3.051 ( 0.000 -5.434 6.362) 8.367 3.109 ( -0.000 8.749 1.523) 8.881 3.235 ( 0.000 -1.508 -5.847) 6.039 3.462 ( -0.000 0.386 6.290) 6.302 3.770 ( -0.000 2.240 -8.616) 8.903 4.176 ( 0.000 -3.182 -8.564) 9.136 4.430 ( -0.000 1.667 -7.706) 7.884 4.741 ( 0.000 -2.575 4.630) 5.298 5.077 ( -0.000 7.389 -1.511) 7.542 5.160 ( 0.000 -3.876 2.824) 4.796 5.271 ( 0.000 -2.076 1.251) 2.424 5.878 ( 0.000 -4.320 3.740) 5.714 6.117 ( -0.000 1.003 -1.524) 1.824 ======================= Grid point 186 (64/125) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 3.278 0.000 9.247) 9.811 0.982 ( 6.754 0.000 3.165) 7.459 1.080 ( 1.761 0.000 -0.654) 1.879 1.096 ( 1.797 0.000 10.208) 10.365 1.442 ( 1.241 0.000 -1.944) 2.306 1.865 ( -3.202 -0.000 -1.751) 3.650 2.119 ( -1.533 -0.000 -0.267) 1.556 2.217 ( 11.842 0.000 -0.213) 11.844 2.663 ( -6.026 -0.000 5.976) 8.486 2.673 ( 3.160 0.000 0.294) 3.174 2.694 ( 1.350 0.000 3.204) 3.477 2.892 ( -0.887 -0.000 6.539) 6.598 3.277 ( 4.651 0.000 1.843) 5.003 3.430 ( 2.403 0.000 -9.092) 9.405 3.496 ( 2.034 0.000 11.110) 11.295 3.768 ( 0.921 0.000 -5.498) 5.575 4.179 ( -4.009 -0.000 -10.774) 11.495 4.331 ( 3.357 0.000 -5.268) 6.246 4.653 ( 0.701 0.000 4.372) 4.428 4.731 ( -2.681 -0.000 2.774) 3.857 5.403 ( -3.215 -0.000 4.800) 5.777 5.480 ( 5.419 0.000 0.680) 5.462 5.902 ( -6.163 -0.000 -1.036) 6.250 5.988 ( 1.087 0.000 -4.587) 4.714 ======================= Grid point 187 (65/125) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 4.003 0.701 6.916) 8.022 1.040 ( 3.894 1.257 5.486) 6.844 1.078 ( 1.759 1.199 0.314) 2.151 1.138 ( 0.712 -1.331 4.894) 5.121 1.453 ( 1.233 0.524 -3.030) 3.313 1.815 ( -6.180 -1.067 0.569) 6.297 2.083 ( -3.177 0.406 -1.900) 3.724 2.304 ( 2.786 -0.008 -2.167) 3.529 2.617 ( -2.905 -0.955 8.498) 9.031 2.686 ( 0.910 0.298 4.394) 4.497 2.739 ( 4.011 1.273 1.417) 4.440 2.930 ( 2.339 -3.730 4.980) 6.647 3.302 ( 4.824 4.705 -0.728) 6.777 3.392 ( 2.276 3.216 0.822) 4.025 3.598 ( 2.316 -5.714 1.040) 6.252 3.802 ( 1.491 -2.190 -5.959) 6.521 4.132 ( -3.258 0.266 -10.635) 11.126 4.362 ( 3.506 1.685 -6.227) 7.342 4.673 ( 2.672 -0.264 3.959) 4.783 4.722 ( -0.627 -1.143 3.156) 3.415 5.319 ( -4.840 3.495 5.536) 8.142 5.576 ( 4.301 -4.002 0.031) 5.875 5.812 ( -6.820 1.252 -1.434) 7.081 5.982 ( -0.378 1.691 -5.062) 5.350 ======================= Grid point 188 (66/125) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 4.452 -0.718 2.568) 5.189 1.037 ( 2.211 3.314 5.682) 6.939 1.084 ( 0.605 0.908 0.977) 1.465 1.137 ( -0.722 1.360 2.639) 3.055 1.458 ( 1.012 0.451 -5.523) 5.633 1.755 ( -8.023 -2.525 2.704) 8.835 2.039 ( -1.958 1.316 -5.776) 6.240 2.306 ( -3.350 -1.278 -3.955) 5.338 2.618 ( -1.179 -2.112 10.794) 11.061 2.696 ( 1.928 1.023 5.719) 6.121 2.725 ( 0.944 3.171 3.636) 4.916 3.031 ( 3.365 -3.600 1.871) 5.271 3.276 ( 3.874 4.512 -1.647) 6.171 3.398 ( 2.468 1.113 1.710) 3.202 3.697 ( 2.357 -3.430 -0.693) 4.219 3.855 ( 1.982 -1.874 -7.578) 8.053 4.091 ( -2.854 0.556 -10.443) 10.841 4.366 ( 2.967 2.722 -7.047) 8.116 4.721 ( 3.724 -0.247 3.854) 5.365 4.751 ( 2.080 -1.884 3.809) 4.731 5.202 ( -5.964 2.683 5.536) 8.568 5.673 ( -0.408 -0.571 -3.950) 4.011 5.723 ( -3.076 -2.101 1.047) 3.869 5.937 ( -1.131 2.331 -3.200) 4.117 ======================= Grid point 189 (67/125) ======================= q-point: (-0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 3.619 -1.505 -1.708) 4.276 0.996 ( 1.478 5.510 3.791) 6.849 1.048 ( -2.216 2.624 3.204) 4.697 1.096 ( -0.877 2.080 1.768) 2.868 1.464 ( 0.644 0.196 -7.639) 7.669 1.705 ( -6.943 -2.904 3.623) 8.352 1.996 ( -0.809 2.240 -9.773) 10.059 2.274 ( -4.623 -1.070 -5.250) 7.077 2.623 ( -2.145 0.528 10.660) 10.886 2.686 ( 3.363 0.695 4.519) 5.676 2.739 ( 1.191 -1.816 8.492) 8.765 3.090 ( 2.069 0.015 -0.507) 2.130 3.266 ( 1.217 1.294 -1.320) 2.213 3.399 ( 1.011 1.768 0.931) 2.239 3.743 ( 1.571 1.118 -0.532) 2.000 3.905 ( 3.439 -0.247 -9.756) 10.348 4.048 ( -2.622 0.377 -9.892) 10.241 4.359 ( 1.760 1.687 -7.249) 7.648 4.758 ( 3.930 1.992 5.177) 6.798 4.820 ( 3.490 -2.717 3.623) 5.717 5.118 ( -5.509 -1.440 3.689) 6.785 5.575 ( -6.014 3.388 -3.818) 7.888 5.777 ( 0.067 -1.259 0.756) 1.470 5.927 ( 1.630 -2.157 -0.993) 2.880 ======================= Grid point 190 (68/125) ======================= q-point: (-0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.621 8.123 -0.174) 8.148 0.941 ( -2.701 5.328 4.779) 7.650 1.018 ( 1.077 -2.143 -2.368) 3.371 1.066 ( -0.367 1.017 2.962) 3.153 1.466 ( 0.273 0.326 -8.749) 8.759 1.676 ( -3.805 -1.865 3.530) 5.515 1.953 ( -0.332 2.426 -11.772) 12.024 2.228 ( -2.932 1.208 -5.920) 6.716 2.584 ( -0.627 1.294 7.021) 7.167 2.749 ( 2.666 -2.906 7.945) 8.871 2.783 ( -0.088 -3.161 9.881) 10.375 3.107 ( 2.759 0.377 -1.787) 3.309 3.244 ( -2.121 1.675 -0.892) 2.846 3.375 ( -0.185 1.718 0.597) 1.828 3.688 ( 0.510 7.723 0.290) 7.745 3.917 ( 1.293 3.165 -12.572) 13.028 4.048 ( 0.647 -2.456 -8.276) 8.657 4.367 ( 0.515 -1.247 -7.432) 7.553 4.745 ( 1.746 3.536 6.850) 7.904 4.918 ( 3.652 -4.270 3.095) 6.415 5.118 ( -2.815 -4.552 1.219) 5.490 5.445 ( -4.828 5.188 -3.822) 8.052 5.774 ( -0.400 -0.084 3.258) 3.284 6.012 ( 2.188 -4.318 -1.218) 4.991 ======================= Grid point 191 (69/125) ======================= q-point: (-0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -0.000 8.742 -1.084) 8.809 0.826 ( -0.000 6.743 7.484) 10.074 1.050 ( -0.000 0.736 3.008) 3.097 1.061 ( 0.000 -2.392 -1.801) 2.994 1.459 ( -0.000 0.856 -8.763) 8.804 1.670 ( 0.000 -0.536 3.403) 3.445 1.920 ( -0.000 1.499 -11.462) 11.559 2.169 ( -0.000 4.136 -5.600) 6.962 2.576 ( 0.000 -0.636 4.587) 4.631 2.792 ( 0.000 -1.107 11.315) 11.369 2.860 ( 0.000 -6.428 7.342) 9.759 3.159 ( -0.000 5.633 0.398) 5.647 3.160 ( 0.000 -2.770 -3.580) 4.527 3.345 ( -0.000 2.641 1.574) 3.074 3.549 ( -0.000 9.397 1.968) 9.601 3.866 ( -0.000 3.834 -11.846) 12.451 4.099 ( 0.000 -2.657 -9.368) 9.737 4.404 ( 0.000 -2.640 -8.310) 8.719 4.716 ( -0.000 1.434 7.208) 7.349 5.019 ( 0.000 -5.140 3.063) 5.984 5.170 ( 0.000 -4.407 0.637) 4.452 5.314 ( -0.000 7.398 -3.551) 8.206 5.785 ( 0.000 -1.602 4.739) 5.003 6.084 ( 0.000 -3.101 -1.738) 3.555 ======================= Grid point 196 (70/125) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 3.405 0.000 7.071) 7.848 1.090 ( 2.684 0.000 3.319) 4.269 1.115 ( 1.020 0.000 -0.310) 1.066 1.129 ( 0.871 0.000 7.407) 7.458 1.476 ( 1.615 0.000 -1.304) 2.076 1.709 ( -9.178 -0.000 4.500) 10.222 2.054 ( -1.949 -0.000 -3.232) 3.774 2.275 ( -5.489 -0.000 -2.988) 6.250 2.587 ( -1.720 -0.000 11.776) 11.901 2.690 ( 0.282 0.000 6.273) 6.279 2.817 ( 4.619 0.000 0.831) 4.693 2.958 ( 6.228 0.000 2.419) 6.682 3.394 ( 4.498 0.000 0.935) 4.594 3.460 ( 0.287 0.000 -9.905) 9.909 3.556 ( 3.208 0.000 9.946) 10.450 3.808 ( 2.247 0.000 -5.537) 5.975 4.097 ( -2.584 -0.000 -12.208) 12.478 4.421 ( 3.541 0.000 -5.357) 6.422 4.713 ( 4.245 0.000 2.835) 5.105 4.717 ( 1.335 0.000 2.879) 3.174 5.284 ( -5.874 -0.000 6.160) 8.511 5.586 ( 3.302 0.000 0.257) 3.312 5.732 ( -7.576 -0.000 -1.346) 7.695 5.985 ( -1.642 -0.000 -6.789) 6.985 ======================= Grid point 197 (71/125) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.191 -0.378 5.212) 6.122 1.103 ( 1.233 1.470 3.264) 3.786 1.105 ( 0.438 1.696 0.837) 1.941 1.143 ( 0.045 0.134 6.076) 6.078 1.486 ( 1.382 1.054 -2.203) 2.806 1.617 ( -8.181 -2.204 6.252) 10.530 2.035 ( -0.851 0.417 -5.122) 5.209 2.212 ( -6.334 -1.752 -3.670) 7.527 2.574 ( -1.837 -1.212 13.329) 13.510 2.699 ( 0.480 -0.722 7.531) 7.581 2.825 ( 2.432 4.146 1.910) 5.172 3.047 ( 5.200 -1.393 0.231) 5.388 3.396 ( 2.092 5.501 -5.304) 7.922 3.440 ( 1.830 0.883 1.943) 2.812 3.655 ( 2.443 -5.264 3.619) 6.839 3.849 ( 2.126 -1.821 -6.295) 6.890 4.068 ( -1.928 0.495 -12.860) 13.013 4.442 ( 2.592 2.130 -5.301) 6.274 4.749 ( 2.377 -1.074 2.881) 3.886 4.780 ( 5.948 -0.754 2.428) 6.469 5.179 ( -6.346 3.807 6.364) 9.760 5.637 ( -5.888 0.756 -2.180) 6.324 5.657 ( 1.488 -4.319 0.448) 4.590 5.947 ( -2.222 1.488 -5.868) 6.449 ======================= Grid point 198 (72/125) ======================= q-point: ( 0.56 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 2.028 -1.147 1.507) 2.775 1.062 ( -1.300 3.154 2.952) 4.511 1.089 ( 1.585 2.601 4.156) 5.153 1.120 ( -0.740 2.392 4.407) 5.069 1.482 ( 0.704 1.089 -4.966) 5.132 1.587 ( -4.254 -3.612 5.614) 7.916 2.016 ( -0.292 1.278 -7.916) 8.024 2.185 ( -3.832 -2.853 -4.545) 6.594 2.580 ( -1.311 -1.946 13.578) 13.780 2.723 ( 0.581 -1.495 8.841) 8.986 2.776 ( 1.615 4.778 2.781) 5.760 3.103 ( 1.800 -0.340 -1.525) 2.384 3.337 ( 1.141 4.631 -3.189) 5.738 3.437 ( 0.743 1.776 1.631) 2.523 3.742 ( 1.146 -3.028 1.429) 3.539 3.915 ( 2.356 -3.293 -7.745) 8.740 4.031 ( -1.805 1.524 -13.162) 13.373 4.422 ( 1.286 3.439 -5.449) 6.571 4.804 ( 2.269 -2.536 2.943) 4.499 4.863 ( 6.874 1.123 3.985) 8.024 5.041 ( -7.318 2.122 4.715) 8.961 5.553 ( -4.016 1.928 -2.378) 5.050 5.745 ( 0.701 -3.843 -0.737) 3.976 5.913 ( -0.568 -0.320 -2.775) 2.850 ======================= Grid point 199 (73/125) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 4.393 5.348) 6.921 0.995 ( 0.000 -1.364 -2.781) 3.098 1.033 ( -0.000 6.503 4.549) 7.936 1.081 ( -0.000 1.343 2.314) 2.675 1.474 ( -0.000 0.513 -7.498) 7.515 1.615 ( 0.000 -3.209 4.318) 5.380 1.988 ( -0.000 2.243 -10.569) 10.805 2.201 ( 0.000 -1.950 -5.450) 5.788 2.592 ( 0.000 -0.231 11.420) 11.422 2.740 ( -0.000 0.601 4.491) 4.531 2.752 ( 0.000 -1.651 10.041) 10.175 3.112 ( 0.000 -0.226 -2.529) 2.539 3.282 ( -0.000 3.646 -0.947) 3.767 3.408 ( -0.000 2.419 0.600) 2.492 3.762 ( -0.000 1.561 -0.070) 1.562 3.978 ( -0.000 3.216 -13.607) 13.982 3.997 ( 0.000 -4.274 -8.080) 9.140 4.380 ( -0.000 2.456 -5.710) 6.216 4.838 ( -0.000 6.563 8.209) 10.510 4.872 ( 0.000 -4.198 2.929) 5.119 5.023 ( 0.000 -4.979 0.149) 4.981 5.485 ( -0.000 3.742 -3.283) 4.978 5.772 ( 0.000 -0.134 0.698) 0.711 5.954 ( 0.000 -4.478 -1.056) 4.601 ======================= Grid point 206 (74/125) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 1.825 0.000 6.294) 6.553 1.116 ( -0.003 -0.000 -0.518) 0.518 1.126 ( 0.006 0.000 -0.636) 0.636 1.151 ( 0.762 0.000 10.299) 10.327 1.512 ( 0.984 0.000 -0.245) 1.014 1.514 ( -5.112 -0.000 8.526) 9.942 2.031 ( -0.292 -0.000 -4.686) 4.695 2.132 ( -4.119 -0.000 -3.653) 5.506 2.545 ( -1.226 -0.000 14.320) 14.372 2.697 ( 0.196 0.000 8.104) 8.106 2.877 ( 0.828 0.000 1.867) 2.042 3.093 ( 3.437 0.000 -0.332) 3.453 3.457 ( -0.288 -0.000 -10.528) 10.532 3.466 ( 1.390 0.000 2.656) 2.998 3.637 ( 2.459 0.000 8.008) 8.377 3.855 ( 1.205 0.000 -5.598) 5.726 4.057 ( -0.844 -0.000 -13.882) 13.908 4.481 ( 1.300 0.000 -4.631) 4.810 4.768 ( 1.904 0.000 2.645) 3.259 4.841 ( 5.197 0.000 0.574) 5.229 5.146 ( -4.841 -0.000 7.512) 8.937 5.577 ( -4.137 -0.000 -1.152) 4.294 5.639 ( 1.097 0.000 -0.003) 1.097 5.931 ( -1.883 -0.000 -6.896) 7.148 ======================= Grid point 207 (75/125) ======================= q-point: (-0.44 -0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 -0.621 4.798) 4.838 1.096 ( -0.000 2.281 0.786) 2.412 1.120 ( -0.000 0.827 -0.175) 0.845 1.147 ( -0.000 1.211 9.712) 9.788 1.507 ( 0.000 -2.927 7.857) 8.384 1.507 ( -0.000 1.268 -1.563) 2.013 2.027 ( -0.000 0.414 -5.733) 5.748 2.122 ( 0.000 -1.986 -3.968) 4.437 2.547 ( 0.000 -1.226 14.394) 14.447 2.706 ( 0.000 -1.028 8.570) 8.631 2.852 ( -0.000 3.671 2.322) 4.343 3.115 ( 0.000 -0.069 -1.099) 1.101 3.414 ( -0.000 4.435 -7.133) 8.399 3.465 ( -0.000 1.107 2.654) 2.876 3.692 ( 0.000 -4.127 4.580) 6.165 3.881 ( 0.000 -2.382 -6.225) 6.665 4.044 ( -0.000 1.075 -14.118) 14.159 4.473 ( -0.000 2.082 -4.757) 5.193 4.788 ( 0.000 -1.207 2.629) 2.893 4.899 ( 0.000 -2.669 -0.334) 2.690 5.060 ( -0.000 6.211 8.550) 10.567 5.546 ( -0.000 0.700 -1.388) 1.555 5.683 ( 0.000 -4.349 -0.353) 4.363 5.912 ( -0.000 0.740 -5.627) 5.675 ======================= Grid point 249 (76/125) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 0.000 8.298) 8.298 0.951 ( 0.000 0.000 10.767) 10.767 0.954 ( 0.000 0.000 -4.233) 4.233 1.261 ( 0.000 0.000 -1.382) 1.382 1.426 ( 0.000 0.000 9.139) 9.139 1.763 ( 0.000 0.000 3.251) 3.251 1.822 ( 0.000 0.000 -7.376) 7.376 1.875 ( 0.000 0.000 -1.618) 1.618 2.716 ( 0.000 0.000 3.990) 3.990 2.762 ( 0.000 0.000 1.770) 1.770 2.892 ( 0.000 0.000 -3.594) 3.594 3.047 ( 0.000 0.000 -10.029) 10.029 3.293 ( 0.000 0.000 7.100) 7.100 3.312 ( 0.000 0.000 17.271) 17.271 3.593 ( 0.000 0.000 -7.001) 7.001 3.695 ( 0.000 0.000 10.870) 10.870 4.063 ( 0.000 0.000 -11.831) 11.831 4.207 ( 0.000 0.000 -7.642) 7.642 4.843 ( 0.000 0.000 2.451) 2.451 4.930 ( 0.000 0.000 -1.073) 1.073 5.278 ( 0.000 0.000 2.260) 2.260 5.322 ( 0.000 0.000 0.455) 0.455 6.027 ( 0.000 0.000 1.452) 1.452 6.059 ( 0.000 0.000 -0.044) 0.044 ======================= Grid point 250 (77/125) ======================= q-point: ( 0.11 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 5.813 -3.116 6.839) 9.501 0.926 ( 0.219 2.525 9.843) 10.164 0.981 ( 1.867 -1.159 -2.134) 3.063 1.269 ( 0.127 -0.857 -2.070) 2.244 1.386 ( -0.032 5.056 7.973) 9.441 1.783 ( 0.575 2.179 -4.114) 4.691 1.805 ( 4.762 0.984 -0.335) 4.875 1.926 ( 5.346 -1.505 -2.426) 6.061 2.709 ( -0.465 0.377 3.948) 3.993 2.778 ( -1.093 -2.797 2.416) 3.854 2.896 ( -3.770 -3.347 -3.673) 6.237 3.052 ( 0.862 -0.128 -8.540) 8.584 3.277 ( -0.215 1.903 7.457) 7.700 3.339 ( 1.091 -2.627 15.838) 16.092 3.590 ( 0.067 1.110 -6.500) 6.595 3.682 ( 1.386 2.238 9.056) 9.431 4.034 ( -1.226 2.376 -10.231) 10.575 4.196 ( -1.791 0.051 -9.724) 9.888 4.821 ( -3.183 -0.232 3.634) 4.836 4.931 ( -4.163 -2.954 -1.106) 5.223 5.295 ( 4.805 1.324 2.003) 5.371 5.344 ( 4.631 1.367 0.113) 4.830 5.989 ( -1.884 2.440 2.278) 3.833 6.060 ( -2.203 -1.018 -0.979) 2.617 ======================= Grid point 251 (78/125) ======================= q-point: ( 0.22 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.335 1.317 8.358) 8.778 0.908 ( 5.097 -0.772 6.523) 8.314 1.027 ( 1.451 -2.072 -1.115) 2.764 1.277 ( 0.382 6.572 -4.511) 7.980 1.286 ( -0.343 1.387 6.196) 6.358 1.732 ( -0.269 3.521 -9.691) 10.314 1.882 ( 9.472 1.638 3.176) 10.124 2.032 ( 6.979 -2.099 -3.330) 8.012 2.696 ( -0.780 0.282 4.335) 4.414 2.812 ( -2.095 -3.830 3.181) 5.402 2.895 ( -5.537 -3.874 -2.597) 7.239 3.073 ( 1.681 -0.425 -6.297) 6.532 3.243 ( -0.244 1.862 6.160) 6.440 3.402 ( 0.882 -3.433 15.836) 16.228 3.557 ( -0.440 1.628 -4.514) 4.819 3.676 ( 3.101 2.422 2.011) 4.419 3.980 ( -0.487 2.946 -7.771) 8.325 4.165 ( -3.005 0.213 -12.340) 12.703 4.791 ( -2.927 -0.968 4.863) 5.758 4.912 ( -5.778 -2.554 -0.355) 6.328 5.341 ( 5.158 1.740 1.535) 5.655 5.388 ( 7.192 1.603 -0.546) 7.388 5.924 ( -2.830 2.176 2.888) 4.592 6.029 ( -4.015 0.032 -1.865) 4.427 ======================= Grid point 252 (79/125) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 1.352 3.372 6.828) 7.734 1.001 ( 3.280 -0.977 3.549) 4.930 1.071 ( 0.749 -1.856 0.722) 2.128 1.141 ( 0.034 8.156 0.133) 8.157 1.291 ( 0.054 -0.105 -3.219) 3.221 1.683 ( 0.070 2.667 -12.404) 12.688 1.971 ( 9.091 1.772 3.499) 9.901 2.138 ( 5.279 -1.643 -3.841) 6.732 2.682 ( -0.909 0.158 4.249) 4.348 2.828 ( -3.252 -2.117 1.642) 4.213 2.882 ( -4.292 -2.514 1.265) 5.133 3.093 ( 1.797 0.806 -0.271) 1.988 3.224 ( -0.421 0.071 1.643) 1.698 3.448 ( 0.032 -2.487 12.704) 12.945 3.566 ( 0.804 -1.879 -6.227) 6.554 3.674 ( 3.102 2.631 0.150) 4.070 3.944 ( 1.347 2.334 -6.709) 7.230 4.119 ( -3.762 0.503 -13.039) 13.580 4.783 ( -1.362 -1.226 4.701) 5.046 4.877 ( -4.380 -1.304 0.949) 4.668 5.353 ( 2.798 2.500 2.977) 4.790 5.466 ( 7.096 0.263 -2.817) 7.639 5.866 ( -2.499 0.946 2.839) 3.898 5.968 ( -4.568 1.003 -1.860) 5.033 ======================= Grid point 253 (80/125) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 1.150 0.153 1.198) 1.668 0.956 ( -0.949 4.833 1.520) 5.154 1.099 ( 0.245 -0.367 0.953) 1.050 1.105 ( 1.207 -0.390 1.070) 1.659 1.291 ( 0.003 0.055 -3.882) 3.882 1.657 ( 0.085 0.903 -14.073) 14.102 2.034 ( 4.142 0.839 3.607) 5.556 2.197 ( 1.577 -0.663 -3.396) 3.803 2.674 ( -0.067 0.068 3.206) 3.208 2.804 ( -2.739 -0.496 -1.748) 3.287 2.875 ( -0.922 -0.604 6.578) 6.670 3.096 ( 0.746 0.567 5.498) 5.578 3.224 ( -0.240 -0.303 -2.158) 2.193 3.490 ( 0.494 -1.960 8.597) 8.832 3.590 ( -0.259 -0.441 -10.363) 10.375 3.678 ( 1.775 0.847 3.090) 3.663 3.942 ( 1.755 0.735 -6.556) 6.826 4.067 ( -2.688 0.508 -13.086) 13.368 4.788 ( -0.249 -0.549 4.030) 4.074 4.853 ( -1.608 -0.390 2.032) 2.620 5.346 ( 0.896 1.098 4.263) 4.492 5.529 ( 3.099 0.055 -4.633) 5.574 5.844 ( -0.460 -0.453 2.110) 2.207 5.902 ( -2.830 1.176 -0.796) 3.166 ======================= Grid point 259 (81/125) ======================= q-point: ( 0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 8.412 0.000 4.026) 9.326 0.940 ( 0.390 0.000 4.888) 4.904 1.014 ( 3.224 0.000 2.389) 4.013 1.264 ( 0.295 0.000 -0.177) 0.344 1.426 ( 0.222 0.000 7.472) 7.476 1.795 ( -0.820 -0.000 -6.656) 6.706 1.917 ( 11.678 0.000 2.385) 11.919 2.004 ( 8.139 0.000 -1.655) 8.306 2.688 ( -2.598 -0.000 1.886) 3.211 2.758 ( 0.620 0.000 4.353) 4.397 2.813 ( -5.368 -0.000 -3.141) 6.219 3.054 ( 0.094 0.000 -5.591) 5.592 3.300 ( 0.695 0.000 6.161) 6.201 3.326 ( 0.824 0.000 12.444) 12.471 3.610 ( 0.968 0.000 -6.953) 7.020 3.711 ( 1.244 0.000 11.261) 11.330 4.022 ( -3.282 -0.000 -12.472) 12.897 4.178 ( -1.359 -0.000 -7.445) 7.568 4.777 ( -3.387 -0.000 3.434) 4.824 4.856 ( -4.429 -0.000 -0.080) 4.430 5.368 ( 5.768 0.000 1.817) 6.048 5.419 ( 5.368 0.000 0.067) 5.368 5.981 ( -3.293 -0.000 0.670) 3.360 6.010 ( -3.932 -0.000 -0.450) 3.957 ======================= Grid point 260 (82/125) ======================= q-point: ( 0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 4.547 0.815 4.606) 6.524 0.955 ( 3.503 -0.798 4.394) 5.675 1.044 ( 2.856 0.670 1.370) 3.238 1.276 ( 0.403 -0.746 0.191) 0.869 1.390 ( 0.425 5.333 5.291) 7.525 1.771 ( -0.443 2.056 -7.478) 7.768 2.048 ( 11.463 2.518 1.403) 11.820 2.103 ( 7.305 -0.681 -0.934) 7.396 2.671 ( -1.328 -1.062 1.643) 2.365 2.760 ( -3.112 -1.362 0.349) 3.415 2.787 ( -1.120 -2.324 2.726) 3.754 3.067 ( 0.206 -1.731 -3.987) 4.352 3.272 ( -0.034 3.080 7.125) 7.762 3.373 ( 1.395 -2.969 9.193) 9.761 3.593 ( 0.348 2.842 -5.119) 5.865 3.729 ( 2.126 0.314 7.369) 7.676 3.982 ( -3.204 -0.484 -11.573) 12.018 4.155 ( -0.323 1.866 -8.795) 8.996 4.749 ( -1.852 -0.617 3.745) 4.223 4.821 ( -3.793 -1.740 0.502) 4.203 5.423 ( 4.175 1.728 2.081) 4.975 5.473 ( 4.724 -0.099 0.141) 4.727 5.915 ( -3.911 2.082 0.417) 4.450 5.969 ( -4.774 -0.943 -1.645) 5.137 ======================= Grid point 261 (83/125) ======================= q-point: ( 0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 2.324 3.850 7.678) 8.898 1.034 ( 4.255 -1.346 1.300) 4.648 1.068 ( 1.803 -0.111 1.184) 2.160 1.274 ( -0.177 6.800 9.098) 11.360 1.295 ( 0.731 2.186 -7.407) 7.757 1.728 ( -0.068 2.998 -9.678) 10.132 2.094 ( 2.780 2.552 2.058) 4.298 2.190 ( 5.821 0.267 -1.839) 6.110 2.681 ( 1.276 0.086 1.830) 2.232 2.748 ( -3.094 -2.411 -0.334) 3.936 2.823 ( 0.812 -2.102 5.491) 5.936 3.111 ( 1.204 -2.560 -5.392) 6.089 3.220 ( -1.142 2.636 8.346) 8.827 3.424 ( 0.942 -1.622 10.078) 10.251 3.572 ( 1.618 0.782 -7.338) 7.555 3.745 ( 2.726 1.421 3.600) 4.734 3.959 ( -2.838 -0.884 -9.764) 10.206 4.118 ( 0.909 3.188 -10.370) 10.887 4.754 ( 0.007 -1.445 3.731) 4.001 4.814 ( -2.125 -1.933 1.261) 3.137 5.407 ( -0.357 2.850 4.119) 5.021 5.539 ( 4.630 -0.238 -2.219) 5.140 5.841 ( -4.011 0.835 0.939) 4.203 5.923 ( -3.829 -0.038 -2.414) 4.527 ======================= Grid point 262 (84/125) ======================= q-point: ( 0.44 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 2.809 4.058 4.158) 6.453 1.061 ( 2.250 5.114 3.616) 6.655 1.093 ( 0.927 -0.757 0.966) 1.538 1.146 ( 0.089 5.755 0.960) 5.835 1.295 ( 0.291 0.246 -3.821) 3.840 1.687 ( 0.296 2.526 -12.136) 12.400 2.048 ( -4.812 1.451 3.457) 6.100 2.224 ( 1.179 0.945 -3.789) 4.079 2.687 ( 1.204 0.964 2.419) 2.869 2.771 ( 1.743 -1.799 0.080) 2.506 2.858 ( 0.799 -1.228 7.199) 7.347 3.144 ( 2.286 2.348 -0.261) 3.287 3.189 ( -1.943 -2.320 3.097) 4.330 3.452 ( -0.019 -1.476 8.556) 8.682 3.592 ( 1.499 -0.076 -10.380) 10.488 3.752 ( 3.232 2.658 3.141) 5.232 3.931 ( -3.946 -0.746 -9.039) 9.891 4.093 ( 3.154 2.841 -10.612) 11.430 4.784 ( 1.408 -1.003 3.659) 4.047 4.831 ( 0.480 -1.746 2.033) 2.723 5.346 ( -3.515 1.533 5.066) 6.354 5.560 ( -0.268 1.679 -5.106) 5.381 5.816 ( -1.150 -2.042 1.897) 3.015 5.888 ( -1.179 0.141 -1.469) 1.890 ======================= Grid point 263 (85/125) ======================= q-point: (-0.44 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 1.828 3.908 0.174) 4.318 0.975 ( 2.269 4.940 2.141) 5.842 1.094 ( -0.843 0.871 1.866) 2.225 1.117 ( 0.033 0.938 1.253) 1.565 1.294 ( 0.234 0.263 -3.953) 3.969 1.661 ( 0.305 1.316 -13.563) 13.630 1.953 ( -8.010 0.440 4.484) 9.190 2.190 ( -3.452 1.478 -5.675) 6.805 2.691 ( 1.875 1.034 4.245) 4.755 2.833 ( 3.733 -1.498 0.328) 4.036 2.888 ( 2.013 -1.141 7.058) 7.427 3.118 ( 0.739 2.629 6.049) 6.637 3.211 ( -0.804 -1.526 -3.011) 3.470 3.462 ( -1.974 -1.400 6.724) 7.146 3.603 ( 1.035 0.522 -12.074) 12.129 3.726 ( 1.331 4.923 3.233) 6.038 3.899 ( -2.767 -0.976 -7.746) 8.283 4.112 ( 4.091 0.799 -10.652) 11.438 4.810 ( 2.305 0.504 4.556) 5.130 4.877 ( 3.277 -1.377 1.994) 4.076 5.290 ( -5.143 -1.187 4.036) 6.644 5.490 ( -5.598 2.125 -5.367) 8.041 5.843 ( 0.338 -1.250 2.468) 2.787 5.914 ( 3.033 -2.193 -0.876) 3.844 ======================= Grid point 264 (86/125) ======================= q-point: (-0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.395 2.323 3.552) 4.262 0.994 ( 0.887 -0.164 2.651) 2.800 1.053 ( -1.910 -0.942 0.782) 2.269 1.097 ( -0.176 1.770 0.907) 1.997 1.293 ( 0.171 0.158 -3.728) 3.735 1.657 ( 0.070 -0.523 -13.359) 13.369 1.856 ( -7.368 -0.180 4.788) 8.789 2.107 ( -5.062 2.392 -6.270) 8.406 2.695 ( 0.891 0.715 5.962) 6.071 2.890 ( 3.866 0.098 3.371) 5.130 2.947 ( 3.705 -1.242 0.402) 3.929 3.090 ( 0.474 1.932 5.151) 5.522 3.207 ( -1.962 -0.427 -1.366) 2.429 3.456 ( -1.428 -1.033 6.859) 7.082 3.599 ( 0.133 1.391 -9.969) 10.066 3.647 ( -1.190 4.550 3.058) 5.610 3.901 ( -0.177 -1.716 -6.636) 6.856 4.154 ( 2.973 -0.356 -11.737) 12.113 4.826 ( 2.906 1.384 6.025) 6.831 4.949 ( 6.010 -0.655 1.039) 6.134 5.261 ( -5.234 -3.237 1.854) 6.427 5.377 ( -8.391 1.500 -4.006) 9.418 5.872 ( 1.373 -1.405 3.998) 4.455 5.995 ( 3.716 -2.316 -1.757) 4.718 ======================= Grid point 265 (87/125) ======================= q-point: (-0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -0.091 -2.422 8.747) 9.077 0.907 ( -3.302 5.679 6.381) 9.158 1.057 ( -0.383 2.856 -0.461) 2.919 1.148 ( 0.330 -8.498 -0.072) 8.504 1.292 ( 0.075 0.296 -2.489) 2.507 1.682 ( 0.000 -2.848 -11.786) 12.125 1.786 ( -4.472 -0.104 4.546) 6.378 2.009 ( -3.718 3.253 -5.419) 7.333 2.694 ( 0.023 -0.056 6.193) 6.193 2.907 ( 2.850 3.822 3.398) 5.854 2.995 ( 2.938 0.073 -4.837) 5.660 3.064 ( -0.153 2.462 -0.740) 2.575 3.199 ( -1.921 -2.597 4.194) 5.294 3.455 ( 0.354 2.200 13.969) 14.146 3.556 ( 0.417 1.255 -0.556) 1.434 3.605 ( -2.617 -0.988 -4.992) 5.722 3.941 ( 0.743 -2.781 -7.299) 7.847 4.189 ( 1.597 -0.575 -12.993) 13.104 4.841 ( 2.645 1.105 6.535) 7.136 5.031 ( 7.994 1.806 -1.024) 8.259 5.246 ( -6.977 -1.138 -0.132) 7.070 5.268 ( -6.186 -2.878 -0.532) 6.844 5.916 ( 1.273 -2.138 4.520) 5.160 6.060 ( 2.321 -1.219 -2.211) 3.429 ======================= Grid point 266 (88/125) ======================= q-point: (-0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 5.880 7.698) 9.687 0.865 ( 0.000 -4.367 11.387) 12.195 1.008 ( -0.000 3.038 -2.377) 3.858 1.271 ( 0.000 -4.219 -7.044) 8.211 1.293 ( 0.000 -3.329 8.984) 9.581 1.739 ( 0.000 -4.264 -9.765) 10.655 1.758 ( 0.000 -0.032 4.122) 4.122 1.934 ( -0.000 3.265 -3.786) 4.999 2.700 ( 0.000 -0.680 5.314) 5.358 2.850 ( -0.000 5.094 2.130) 5.521 2.988 ( -0.000 5.096 -3.455) 6.157 3.036 ( 0.000 -1.083 -8.111) 8.183 3.239 ( 0.000 -3.282 6.861) 7.606 3.389 ( -0.000 4.795 17.329) 17.980 3.583 ( 0.000 -0.317 -8.838) 8.844 3.615 ( 0.000 -4.468 7.792) 8.982 3.994 ( 0.000 -3.383 -8.219) 8.888 4.206 ( 0.000 -0.321 -12.671) 12.675 4.848 ( -0.000 0.517 5.165) 5.190 5.030 ( -0.000 5.449 -3.038) 6.239 5.220 ( 0.000 -3.545 2.679) 4.443 5.285 ( 0.000 -2.587 -0.069) 2.588 5.961 ( 0.000 -2.627 3.831) 4.645 6.083 ( -0.000 0.051 -1.887) 1.888 ======================= Grid point 269 (89/125) ======================= q-point: ( 0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 1.839 0.000 5.382) 5.688 0.997 ( 5.442 0.000 0.174) 5.445 1.086 ( 2.470 0.000 2.628) 3.607 1.276 ( 0.698 0.000 1.571) 1.719 1.440 ( 1.021 0.000 5.280) 5.377 1.781 ( -0.528 -0.000 -6.119) 6.142 2.136 ( -0.292 -0.000 1.696) 1.720 2.206 ( 8.336 0.000 -0.934) 8.388 2.675 ( 3.863 0.000 0.293) 3.874 2.703 ( -1.585 -0.000 -0.408) 1.636 2.790 ( 1.822 0.000 5.692) 5.977 3.047 ( -0.503 -0.000 0.745) 0.899 3.333 ( -0.467 -0.000 5.129) 5.150 3.338 ( 2.660 0.000 4.165) 4.942 3.628 ( 0.857 0.000 -7.283) 7.334 3.747 ( 1.544 0.000 12.062) 12.160 3.922 ( -4.512 -0.000 -13.537) 14.269 4.188 ( 2.350 0.000 -8.192) 8.522 4.731 ( -0.326 -0.000 2.929) 2.947 4.772 ( -2.155 -0.000 1.026) 2.387 5.488 ( -0.313 -0.000 2.887) 2.903 5.500 ( 4.778 0.000 1.110) 4.905 5.880 ( -6.622 -0.000 -0.988) 6.695 5.903 ( -2.668 -0.000 -3.032) 4.038 ======================= Grid point 270 (90/125) ======================= q-point: ( 0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 2.668 1.716 6.417) 7.158 1.059 ( 3.274 -0.931 -0.306) 3.417 1.102 ( 1.772 0.934 2.037) 2.857 1.288 ( 0.638 -0.279 2.060) 2.174 1.410 ( 1.453 5.870 3.439) 6.957 1.761 ( -0.549 1.587 -5.921) 6.155 2.089 ( -5.882 0.765 2.562) 6.461 2.246 ( -0.491 0.427 -3.380) 3.442 2.719 ( 3.555 0.516 1.943) 4.084 2.742 ( 5.869 0.098 0.872) 5.934 2.821 ( 2.097 -0.879 6.064) 6.476 3.065 ( -0.069 -2.785 2.091) 3.483 3.276 ( -0.031 4.291 2.813) 5.131 3.410 ( 2.141 -2.493 4.064) 5.227 3.621 ( 2.113 2.169 -7.154) 7.768 3.777 ( 1.850 -0.907 8.986) 9.219 3.883 ( -4.412 -1.549 -12.762) 13.592 4.202 ( 3.613 2.837 -8.798) 9.926 4.744 ( 1.401 -0.974 2.581) 3.095 4.770 ( -0.392 -1.672 1.364) 2.193 5.434 ( -3.019 3.370 5.111) 6.826 5.570 ( 3.090 -1.516 -0.918) 3.562 5.789 ( -6.421 0.559 -0.368) 6.456 5.881 ( -2.364 -0.619 -4.270) 4.920 ======================= Grid point 271 (91/125) ======================= q-point: ( 0.44 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 3.087 3.691 6.192) 7.842 1.098 ( 1.317 -0.440 0.587) 1.508 1.110 ( 1.215 0.283 1.302) 1.803 1.281 ( 0.779 5.206 9.932) 11.241 1.319 ( 1.440 5.352 -7.089) 8.998 1.728 ( -0.067 2.137 -6.993) 7.312 1.985 ( -8.052 1.445 2.457) 8.542 2.207 ( -5.151 -0.361 -5.339) 7.427 2.748 ( 4.624 2.361 3.068) 6.031 2.804 ( 4.914 0.046 2.570) 5.545 2.857 ( 1.431 -0.800 7.710) 7.882 3.114 ( -0.711 -3.624 3.045) 4.786 3.217 ( 0.685 3.565 0.070) 3.631 3.452 ( 1.467 -0.093 4.405) 4.644 3.625 ( 2.485 1.243 -10.024) 10.402 3.812 ( 2.839 0.351 6.734) 7.316 3.852 ( -4.797 -1.818 -11.766) 12.836 4.196 ( 4.190 3.930 -8.931) 10.619 4.792 ( 3.023 -1.588 2.638) 4.315 4.811 ( 1.832 -2.590 1.811) 3.653 5.327 ( -5.582 3.600 6.094) 9.014 5.573 ( -2.721 2.509 -5.285) 6.452 5.757 ( -1.431 -3.600 2.067) 4.391 5.869 ( -1.122 -1.047 -3.094) 3.453 ======================= Grid point 272 (92/125) ======================= q-point: (-0.44 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 2.719 4.534 2.784) 5.975 1.102 ( -0.023 1.410 2.805) 3.140 1.113 ( 1.042 2.147 2.317) 3.326 1.152 ( 1.042 9.041 3.533) 9.763 1.304 ( 0.418 0.614 -4.446) 4.507 1.699 ( 0.754 2.309 -9.431) 9.738 1.866 ( -7.776 1.133 2.974) 8.402 2.145 ( -5.572 -0.208 -6.857) 8.838 2.754 ( 3.152 3.158 4.310) 6.203 2.857 ( 2.966 -0.799 5.109) 5.962 2.895 ( 2.823 -1.627 7.558) 8.230 3.129 ( -2.800 -0.912 6.086) 6.761 3.199 ( 1.740 0.871 -4.556) 4.954 3.450 ( 0.006 1.289 4.308) 4.496 3.633 ( 1.760 1.272 -12.795) 12.978 3.787 ( -2.249 2.350 -4.887) 5.871 3.862 ( 0.972 -1.343 -0.564) 1.751 4.188 ( 3.453 3.127 -8.753) 9.915 4.858 ( 4.864 -0.547 3.751) 6.166 4.884 ( 3.337 -2.790 2.183) 4.866 5.208 ( -7.318 1.176 4.994) 8.937 5.466 ( -5.687 3.843 -6.141) 9.209 5.812 ( 0.104 -3.222 2.264) 3.940 5.901 ( 1.487 -3.231 -1.534) 3.873 ======================= Grid point 273 (93/125) ======================= q-point: (-0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 1.253 6.390 0.966) 6.583 1.031 ( 1.662 4.412 2.099) 5.161 1.060 ( -1.412 3.327 4.018) 5.405 1.117 ( -0.038 0.920 1.551) 1.804 1.300 ( 0.196 0.424 -4.057) 4.084 1.674 ( 0.724 2.190 -12.738) 12.945 1.782 ( -4.661 -0.269 4.966) 6.816 2.084 ( -3.349 1.117 -7.535) 8.321 2.731 ( 0.805 2.720 6.665) 7.244 2.911 ( 2.373 -2.128 4.217) 5.285 2.960 ( 2.712 -1.517 6.182) 6.919 3.106 ( -1.703 -0.657 4.952) 5.278 3.197 ( -0.036 1.636 -3.518) 3.879 3.428 ( -0.694 0.324 4.837) 4.898 3.624 ( 0.473 1.848 -14.190) 14.318 3.716 ( -1.157 4.331 -1.649) 4.776 3.889 ( 1.014 -0.720 -2.787) 3.052 4.186 ( 1.640 1.238 -9.408) 9.630 4.902 ( 4.642 2.871 7.154) 8.998 4.979 ( 3.961 -3.968 2.383) 6.092 5.139 ( -6.080 -3.517 1.159) 7.119 5.334 ( -5.470 4.572 -6.331) 9.535 5.854 ( 0.307 -2.336 3.981) 4.626 5.982 ( 1.805 -3.881 -1.785) 4.637 ======================= Grid point 274 (94/125) ======================= q-point: (-0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 3.429 4.476) 5.639 0.977 ( -0.000 5.592 6.290) 8.416 1.049 ( 0.000 -4.314 -1.105) 4.453 1.094 ( -0.000 2.115 0.812) 2.265 1.296 ( -0.000 0.256 -3.659) 3.668 1.659 ( 0.000 -0.097 -13.006) 13.006 1.760 ( 0.000 -0.158 5.116) 5.119 2.033 ( -0.000 2.730 -6.986) 7.500 2.703 ( -0.000 1.332 7.153) 7.276 2.969 ( 0.000 -2.987 -0.824) 3.099 2.974 ( -0.000 1.736 5.920) 6.169 3.131 ( 0.000 -3.209 4.773) 5.752 3.143 ( -0.000 4.589 -2.362) 5.161 3.440 ( 0.000 -2.331 7.261) 7.626 3.598 ( -0.000 1.499 -13.097) 13.183 3.627 ( -0.000 6.261 4.154) 7.514 3.913 ( 0.000 -1.683 -6.319) 6.539 4.190 ( 0.000 -0.299 -11.330) 11.334 4.885 ( -0.000 2.469 8.351) 8.709 5.084 ( 0.000 -5.133 2.999) 5.945 5.170 ( 0.000 -4.778 -0.724) 4.833 5.209 ( -0.000 6.049 -6.233) 8.686 5.891 ( 0.000 -2.178 4.965) 5.421 6.044 ( 0.000 -2.690 -2.219) 3.487 ======================= Grid point 279 (95/125) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 2.934 0.000 5.571) 6.296 1.085 ( 1.983 0.000 -0.629) 2.081 1.125 ( 0.719 0.000 2.366) 2.472 1.295 ( 0.834 0.000 2.332) 2.477 1.479 ( 2.265 0.000 4.352) 4.907 1.759 ( -1.727 -0.000 -1.600) 2.354 2.013 ( -6.850 -0.000 0.916) 6.912 2.195 ( -6.699 -0.000 -4.518) 8.080 2.786 ( 5.261 0.000 5.308) 7.473 2.817 ( 4.434 0.000 3.700) 5.775 2.846 ( 3.504 0.000 3.925) 5.261 3.050 ( 1.311 0.000 4.247) 4.445 3.301 ( -2.050 -0.000 -2.032) 2.886 3.428 ( 4.401 0.000 2.746) 5.188 3.669 ( 2.438 0.000 -7.224) 7.624 3.771 ( -0.565 -0.000 0.349) 0.664 3.838 ( -1.131 -0.000 -2.838) 3.055 4.269 ( 3.738 0.000 -8.902) 9.655 4.760 ( 2.692 0.000 1.525) 3.094 4.762 ( 1.277 0.000 1.399) 1.895 5.419 ( -4.543 -0.000 6.226) 7.707 5.586 ( 1.987 0.000 -0.782) 2.135 5.710 ( -6.748 -0.000 -0.160) 6.750 5.847 ( -2.398 -0.000 -5.962) 6.426 ======================= Grid point 280 (96/125) ======================= q-point: ( 0.44 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 2.806 1.563 6.144) 6.933 1.104 ( 0.680 -0.404 -0.103) 0.797 1.123 ( 0.004 0.541 1.475) 1.571 1.304 ( 0.603 0.134 2.633) 2.705 1.461 ( 2.463 6.188 3.314) 7.439 1.731 ( -2.234 -0.003 2.151) 3.101 1.928 ( -5.058 1.910 -2.820) 6.098 2.116 ( -6.995 -0.959 -5.414) 8.898 2.830 ( 3.317 0.699 7.650) 8.367 2.856 ( 2.581 -0.469 6.546) 7.052 2.878 ( 2.425 1.470 4.076) 4.965 3.082 ( 1.478 -1.014 3.700) 4.111 3.258 ( -1.191 1.957 -4.857) 5.370 3.479 ( 2.905 0.092 2.646) 3.930 3.680 ( 2.306 1.783 -9.332) 9.777 3.772 ( -2.692 -2.066 -11.743) 12.223 3.843 ( 1.752 -0.014 9.014) 9.183 4.291 ( 3.146 2.429 -8.856) 9.707 4.796 ( 2.266 -1.580 1.654) 3.219 4.815 ( 4.119 -1.845 0.892) 4.601 5.324 ( -5.229 4.360 7.032) 9.788 5.569 ( -4.099 2.219 -4.168) 6.253 5.684 ( -0.615 -3.881 1.967) 4.394 5.830 ( -1.921 -1.499 -4.969) 5.534 ======================= Grid point 281 (97/125) ======================= q-point: ( 0.56 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 1.696 3.714 5.620) 6.947 1.109 ( -0.303 0.146 1.460) 1.498 1.121 ( 0.154 -0.115 0.818) 0.841 1.299 ( 0.457 2.255 7.053) 7.418 1.361 ( 1.462 9.101 -3.210) 9.761 1.716 ( -0.928 -0.745 4.321) 4.482 1.832 ( -3.206 4.040 -7.251) 8.898 2.067 ( -4.145 -1.634 -6.562) 7.932 2.843 ( 2.189 3.498 3.564) 5.453 2.870 ( 0.662 -0.180 11.157) 11.178 2.902 ( 1.997 -1.893 7.669) 8.147 3.093 ( -0.811 0.206 2.928) 3.045 3.230 ( 0.321 0.997 -5.987) 6.078 3.484 ( 0.860 2.051 2.981) 3.719 3.679 ( 1.765 1.678 -13.955) 14.166 3.758 ( -2.609 -0.573 -10.403) 10.740 3.872 ( 1.615 -0.654 8.062) 8.249 4.275 ( 1.855 3.621 -8.464) 9.391 4.859 ( 1.997 -3.166 2.219) 4.352 4.907 ( 4.833 -2.977 0.451) 5.694 5.178 ( -5.662 5.906 7.589) 11.160 5.470 ( -3.530 3.917 -5.332) 7.499 5.753 ( 0.094 -4.516 1.484) 4.755 5.855 ( -0.170 -3.684 -2.711) 4.577 ======================= Grid point 282 (98/125) ======================= q-point: (-0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -0.000 4.685 2.463) 5.293 1.092 ( -0.000 1.844 3.490) 3.947 1.123 ( -0.000 0.051 1.466) 1.467 1.175 ( -0.000 11.579 5.974) 13.029 1.310 ( -0.000 0.861 -5.004) 5.078 1.734 ( 0.000 -1.529 6.853) 7.021 1.739 ( -0.000 4.789 -12.757) 13.626 2.063 ( 0.000 -0.898 -7.466) 7.520 2.790 ( -0.000 4.196 6.110) 7.412 2.895 ( 0.000 -1.683 8.084) 8.258 2.952 ( 0.000 -2.343 8.556) 8.871 3.077 ( 0.000 -0.059 2.087) 2.088 3.222 ( -0.000 0.950 -4.392) 4.493 3.450 ( -0.000 2.555 3.537) 4.363 3.661 ( -0.000 2.272 -16.067) 16.227 3.741 ( -0.000 0.695 -7.088) 7.122 3.891 ( 0.000 -0.384 3.617) 3.637 4.232 ( -0.000 3.303 -8.247) 8.884 4.932 ( 0.000 -4.568 2.691) 5.302 5.015 ( 0.000 -5.154 -0.976) 5.245 5.026 ( -0.000 6.827 9.281) 11.522 5.379 ( -0.000 5.033 -6.604) 8.303 5.812 ( 0.000 -3.342 2.756) 4.331 5.924 ( 0.000 -4.862 -1.869) 5.209 ======================= Grid point 289 (99/125) ======================= q-point: ( 0.44 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 2.081 0.000 4.664) 5.107 1.106 ( 0.150 0.000 -0.360) 0.390 1.123 ( -0.727 -0.000 2.757) 2.852 1.311 ( 0.399 0.000 2.493) 2.525 1.536 ( 1.793 0.000 4.683) 5.015 1.696 ( -2.417 -0.000 7.888) 8.250 1.908 ( -1.684 -0.000 -6.531) 6.744 2.034 ( -4.597 -0.000 -5.566) 7.219 2.855 ( 0.874 0.000 12.533) 12.563 2.868 ( 0.973 0.000 8.104) 8.162 2.921 ( 1.493 0.000 2.173) 2.636 3.103 ( 2.029 0.000 2.562) 3.268 3.252 ( -1.509 -0.000 -8.167) 8.305 3.514 ( 2.098 0.000 2.530) 3.287 3.721 ( 1.362 0.000 -6.641) 6.779 3.729 ( -1.441 -0.000 -16.306) 16.370 3.861 ( 1.239 0.000 11.745) 11.811 4.338 ( 1.599 0.000 -8.876) 9.018 4.811 ( 1.911 0.000 1.540) 2.454 4.845 ( 3.250 0.000 -0.175) 3.254 5.311 ( -3.455 -0.000 7.585) 8.335 5.538 ( -3.577 -0.000 -2.822) 4.556 5.649 ( 0.395 0.000 1.237) 1.298 5.794 ( -1.497 -0.000 -5.732) 5.924 ======================= Grid point 290 (100/125) ======================= q-point: (-0.44 -0.56 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 2.138 7.349) 7.654 1.106 ( 0.000 -0.060 0.284) 0.290 1.117 ( 0.000 -0.452 -0.210) 0.499 1.312 ( -0.000 0.235 2.611) 2.622 1.499 ( -0.000 6.302 3.854) 7.387 1.688 ( 0.000 -1.023 8.902) 8.961 1.875 ( -0.000 2.968 -8.525) 9.027 2.016 ( 0.000 -1.315 -6.040) 6.181 2.863 ( 0.000 -0.484 12.900) 12.909 2.885 ( 0.000 -1.458 8.386) 8.511 2.909 ( -0.000 2.604 3.305) 4.207 3.107 ( -0.000 1.145 2.186) 2.468 3.239 ( -0.000 0.362 -8.541) 8.548 3.518 ( -0.000 1.229 2.641) 2.912 3.713 ( -0.000 0.934 -16.980) 17.006 3.733 ( 0.000 -0.405 -7.090) 7.102 3.873 ( 0.000 -0.489 10.988) 10.999 4.331 ( -0.000 2.179 -8.715) 8.983 4.835 ( 0.000 -1.566 1.828) 2.407 4.888 ( 0.000 -2.716 -0.744) 2.816 5.241 ( -0.000 5.689 8.160) 9.947 5.497 ( -0.000 2.367 -3.564) 4.279 5.687 ( 0.000 -4.022 0.956) 4.134 5.803 ( 0.000 -2.422 -4.447) 5.064 ======================= Grid point 332 (101/125) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 0.000 -6.296) 6.296 0.843 ( 0.000 0.000 6.296) 6.296 1.145 ( 0.000 0.000 -7.656) 7.656 1.145 ( 0.000 0.000 7.656) 7.656 1.642 ( 0.000 0.000 -9.650) 9.650 1.642 ( 0.000 0.000 9.650) 9.650 1.828 ( 0.000 0.000 -2.744) 2.744 1.828 ( 0.000 0.000 2.744) 2.744 2.818 ( 0.000 0.000 -3.269) 3.269 2.818 ( 0.000 0.000 3.269) 3.269 2.848 ( 0.000 0.000 -8.287) 8.287 2.848 ( 0.000 0.000 8.288) 8.288 3.444 ( 0.000 0.000 -7.111) 7.111 3.444 ( 0.000 0.000 7.112) 7.112 3.665 ( 0.000 0.000 -14.528) 14.528 3.665 ( 0.000 0.000 14.528) 14.528 4.022 ( 0.000 0.000 -8.664) 8.664 4.022 ( 0.000 0.000 8.664) 8.664 4.895 ( 0.000 0.000 -2.204) 2.204 4.895 ( 0.000 0.000 2.204) 2.204 5.315 ( 0.000 0.000 -1.127) 1.127 5.315 ( 0.000 0.000 1.127) 1.127 6.051 ( 0.000 0.000 -0.752) 0.752 6.051 ( 0.000 0.000 0.752) 0.752 ======================= Grid point 334 (102/125) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 2.657 -2.802 -5.247) 6.514 0.883 ( 2.657 -2.802 5.247) 6.514 1.136 ( 0.691 1.886 -8.232) 8.474 1.136 ( 0.691 1.886 8.232) 8.474 1.600 ( -0.661 4.498 -9.987) 10.973 1.600 ( -0.661 4.498 9.987) 10.973 1.868 ( 5.629 -0.312 -3.092) 6.430 1.868 ( 5.629 -0.312 3.092) 6.430 2.810 ( -3.480 -2.149 -4.388) 5.999 2.810 ( -3.480 -2.149 4.388) 5.999 2.873 ( 1.944 -1.243 -6.950) 7.323 2.873 ( 1.944 -1.243 6.950) 7.323 3.430 ( -0.327 1.513 -7.294) 7.456 3.430 ( -0.327 1.513 7.294) 7.456 3.677 ( 0.596 -1.008 -12.996) 13.049 3.677 ( 0.596 -1.008 12.996) 13.049 3.987 ( -1.374 3.040 -8.705) 9.322 3.987 ( -1.374 3.040 8.705) 9.323 4.890 ( -3.124 -1.805 -2.705) 4.509 4.890 ( -3.124 -1.805 2.705) 4.509 5.331 ( 4.362 1.443 -1.256) 4.763 5.331 ( 4.362 1.443 1.256) 4.763 6.032 ( -2.271 0.598 -1.698) 2.898 6.032 ( -2.271 0.598 1.698) 2.898 ======================= Grid point 336 (103/125) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 2.645 -3.512 -3.116) 5.389 0.969 ( 2.645 -3.512 3.116) 5.389 1.099 ( 1.152 4.507 -8.801) 9.955 1.099 ( 1.152 4.507 8.801) 9.955 1.508 ( -0.546 6.172 -11.091) 12.704 1.508 ( -0.546 6.172 11.091) 12.704 1.957 ( 8.195 -0.006 -3.683) 8.984 1.957 ( 8.195 -0.006 3.683) 8.984 2.799 ( -3.767 -1.968 -4.644) 6.295 2.799 ( -3.767 -1.968 4.644) 6.295 2.926 ( 1.103 -3.244 -6.161) 7.049 2.926 ( 1.103 -3.244 6.161) 7.049 3.394 ( -0.536 2.289 -8.042) 8.379 3.394 ( -0.536 2.289 8.042) 8.379 3.702 ( 1.338 -0.432 -8.485) 8.601 3.702 ( 1.338 -0.432 8.485) 8.601 3.917 ( -1.826 2.987 -7.724) 8.480 3.917 ( -1.826 2.987 7.724) 8.480 4.876 ( -4.032 -2.124 -2.997) 5.454 4.876 ( -4.032 -2.124 2.997) 5.454 5.370 ( 6.140 2.063 -1.133) 6.576 5.370 ( 6.140 2.063 1.133) 6.576 5.983 ( -3.865 0.833 -2.566) 4.713 5.983 ( -3.865 0.833 2.567) 4.713 ======================= Grid point 338 (104/125) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.171 5.553 -7.211) 9.103 0.986 ( -0.171 5.553 7.212) 9.103 1.075 ( 2.292 -0.952 -1.042) 2.692 1.075 ( 2.292 -0.952 1.042) 2.692 1.422 ( -0.329 4.076 -11.439) 12.148 1.422 ( -0.329 4.076 11.439) 12.148 2.053 ( 7.464 0.230 -4.116) 8.527 2.053 ( 7.464 0.230 4.117) 8.527 2.774 ( -3.763 -0.854 -4.169) 5.681 2.774 ( -3.763 -0.854 4.169) 5.681 2.988 ( 0.387 -3.286 -6.364) 7.172 2.988 ( 0.387 -3.286 6.364) 7.172 3.361 ( 0.021 1.384 -8.914) 9.021 3.361 ( 0.021 1.384 8.914) 9.021 3.714 ( 2.197 1.572 -3.927) 4.766 3.714 ( 2.197 1.572 3.928) 4.767 3.867 ( -2.155 0.519 -5.295) 5.740 3.867 ( -2.155 0.519 5.295) 5.740 4.861 ( -2.882 -1.582 -2.445) 4.097 4.861 ( -2.882 -1.582 2.445) 4.097 5.410 ( 5.195 1.873 -2.547) 6.082 5.410 ( 5.195 1.873 2.547) 6.082 5.923 ( -3.915 0.587 -2.462) 4.662 5.923 ( -3.915 0.587 2.462) 4.662 ======================= Grid point 340 (105/125) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -0.248 4.072 -5.555) 6.893 0.894 ( -0.248 4.073 5.556) 6.893 1.114 ( 0.738 -0.921 -0.308) 1.220 1.114 ( 0.738 -0.921 0.308) 1.220 1.381 ( -0.080 1.188 -10.804) 10.869 1.381 ( -0.080 1.188 10.804) 10.869 2.117 ( 3.160 0.131 -4.056) 5.143 2.117 ( 3.160 0.131 4.056) 5.144 2.744 ( -1.869 -0.120 -3.321) 3.812 2.744 ( -1.869 -0.120 3.321) 3.812 3.025 ( 0.020 -1.240 -6.969) 7.079 3.025 ( 0.020 -1.240 6.969) 7.079 3.353 ( 0.274 0.200 -9.952) 9.958 3.353 ( 0.274 0.199 9.952) 9.958 3.715 ( 1.446 1.121 -6.778) 7.021 3.715 ( 1.445 1.122 6.781) 7.023 3.845 ( -1.358 -0.265 -2.144) 2.551 3.845 ( -1.357 -0.265 2.142) 2.550 4.855 ( -0.974 -0.601 -1.815) 2.146 4.855 ( -0.974 -0.601 1.816) 2.146 5.434 ( 2.084 0.792 -4.257) 4.805 5.434 ( 2.084 0.792 4.257) 4.805 5.881 ( -1.730 0.173 -1.332) 2.190 5.881 ( -1.730 0.173 1.332) 2.191 ======================= Grid point 352 (106/125) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 4.159 0.000 -3.593) 5.496 0.906 ( 4.159 0.000 3.593) 5.496 1.162 ( 1.343 0.000 -7.115) 7.241 1.162 ( 1.343 0.000 7.115) 7.241 1.626 ( -0.735 -0.000 -9.243) 9.273 1.626 ( -0.735 -0.000 9.243) 9.273 1.965 ( 9.875 0.000 -2.067) 10.089 1.965 ( 9.875 0.000 2.067) 10.089 2.744 ( -4.155 -0.000 -3.177) 5.231 2.744 ( -4.155 -0.000 3.177) 5.231 2.887 ( 1.774 0.000 -7.730) 7.931 2.887 ( 1.774 0.000 7.730) 7.931 3.439 ( -0.182 -0.000 -6.551) 6.553 3.439 ( -0.182 -0.000 6.551) 6.554 3.670 ( -0.182 -0.000 -14.527) 14.528 3.670 ( -0.182 -0.000 14.527) 14.529 3.992 ( -1.637 -0.000 -9.434) 9.575 3.992 ( -1.637 -0.000 9.434) 9.575 4.835 ( -3.511 -0.000 -1.940) 4.012 4.835 ( -3.511 -0.000 1.940) 4.012 5.403 ( 5.574 0.000 -1.368) 5.739 5.403 ( 5.574 0.000 1.368) 5.739 5.997 ( -4.206 -0.000 -0.758) 4.274 5.997 ( -4.206 -0.000 0.758) 4.274 ======================= Grid point 354 (107/125) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.685 -1.664 -1.628) 4.359 0.969 ( 3.685 -1.664 1.628) 4.359 1.165 ( 1.586 2.052 -7.188) 7.642 1.165 ( 1.586 2.052 7.188) 7.642 1.586 ( -0.336 4.289 -9.818) 10.719 1.586 ( -0.336 4.289 9.818) 10.719 2.079 ( 9.509 1.110 -1.353) 9.668 2.079 ( 9.509 1.110 1.353) 9.668 2.716 ( -3.295 -2.159 -2.489) 4.659 2.716 ( -3.295 -2.159 2.489) 4.659 2.916 ( 1.816 -1.006 -7.602) 7.880 2.916 ( 1.816 -1.006 7.602) 7.880 3.422 ( -0.016 2.009 -7.139) 7.416 3.422 ( -0.016 2.009 7.139) 7.416 3.678 ( -1.385 -2.272 -14.001) 14.252 3.678 ( -1.386 -2.272 14.001) 14.252 3.956 ( -0.189 3.013 -9.638) 10.100 3.956 ( -0.189 3.013 9.638) 10.100 4.808 ( -2.699 -1.383 -1.776) 3.514 4.808 ( -2.699 -1.383 1.776) 3.514 5.460 ( 4.889 1.037 -1.329) 5.172 5.460 ( 4.889 1.037 1.329) 5.172 5.936 ( -5.255 0.301 -1.412) 5.450 5.936 ( -5.255 0.301 1.412) 5.450 ======================= Grid point 356 (108/125) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 2.434 -0.718 -2.264) 3.401 1.030 ( 2.434 -0.718 2.265) 3.401 1.135 ( 1.539 4.158 -6.461) 7.836 1.135 ( 1.539 4.158 6.461) 7.836 1.501 ( 0.106 6.151 -11.352) 12.911 1.501 ( 0.106 6.151 11.352) 12.911 2.145 ( 4.299 1.485 -2.402) 5.143 2.145 ( 4.299 1.485 2.402) 5.143 2.720 ( -0.830 -1.443 -1.807) 2.457 2.720 ( -0.830 -1.443 1.808) 2.457 2.962 ( 1.916 -2.047 -7.383) 7.897 2.962 ( 1.916 -2.047 7.383) 7.897 3.389 ( 0.295 2.247 -8.493) 8.790 3.389 ( 0.295 2.246 8.493) 8.790 3.695 ( -2.693 -2.731 -12.972) 13.528 3.695 ( -2.693 -2.731 12.973) 13.528 3.911 ( 2.174 3.994 -8.569) 9.701 3.911 ( 2.174 3.994 8.570) 9.701 4.811 ( -1.081 -1.977 -1.513) 2.714 4.811 ( -1.081 -1.977 1.513) 2.714 5.483 ( 2.277 1.926 -3.110) 4.309 5.483 ( 2.277 1.926 3.110) 4.309 5.874 ( -4.343 -0.344 -2.074) 4.825 5.874 ( -4.343 -0.344 2.074) 4.825 ======================= Grid point 358 (109/125) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 1.666 7.338 -6.938) 10.235 1.003 ( 1.666 7.338 6.938) 10.235 1.118 ( 1.235 0.066 -0.998) 1.589 1.118 ( 1.235 0.066 0.998) 1.589 1.423 ( 0.528 4.222 -11.761) 12.507 1.423 ( 0.528 4.222 11.761) 12.507 2.136 ( -2.317 1.124 -4.404) 5.101 2.136 ( -2.317 1.124 4.404) 5.101 2.740 ( 2.243 -0.142 -2.342) 3.246 2.740 ( 2.244 -0.142 2.342) 3.246 3.015 ( 1.808 -1.608 -7.374) 7.761 3.015 ( 1.808 -1.608 7.374) 7.761 3.367 ( 0.309 1.246 -9.873) 9.956 3.367 ( 0.309 1.245 9.873) 9.956 3.684 ( -4.217 -1.362 -11.632) 12.447 3.684 ( -4.216 -1.362 11.632) 12.448 3.897 ( 4.215 3.070 -7.525) 9.155 3.897 ( 4.215 3.071 7.525) 9.155 4.839 ( 0.985 -1.678 -1.271) 2.324 4.839 ( 0.985 -1.678 1.271) 2.324 5.452 ( -2.202 2.020 -5.047) 5.865 5.452 ( -2.202 2.020 5.047) 5.865 5.855 ( -1.037 -1.484 -1.708) 2.489 5.855 ( -1.037 -1.484 1.708) 2.489 ======================= Grid point 360 (110/125) ======================= q-point: (-0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.028 5.164 -5.218) 7.616 0.918 ( 2.028 5.162 5.219) 7.615 1.125 ( 0.105 0.775 -0.656) 1.021 1.125 ( 0.105 0.775 0.656) 1.021 1.387 ( 0.587 1.560 -10.996) 11.122 1.387 ( 0.587 1.560 10.996) 11.122 2.066 ( -6.212 0.872 -5.883) 8.600 2.066 ( -6.212 0.872 5.883) 8.600 2.779 ( 3.874 0.017 -3.898) 5.496 2.779 ( 3.874 0.017 3.899) 5.496 3.048 ( 1.803 0.196 -7.063) 7.292 3.048 ( 1.803 0.196 7.063) 7.293 3.352 ( -0.524 0.631 -10.811) 10.842 3.352 ( -0.524 0.631 10.811) 10.842 3.649 ( -4.306 -1.393 -9.496) 10.519 3.649 ( -4.305 -1.393 9.496) 10.519 3.910 ( 4.295 2.401 -7.806) 9.228 3.910 ( 4.295 2.401 7.806) 9.228 4.881 ( 3.119 -0.557 -1.750) 3.620 4.881 ( 3.119 -0.557 1.750) 3.620 5.381 ( -5.896 0.561 -4.784) 7.613 5.381 ( -5.895 0.561 4.784) 7.613 5.888 ( 1.838 -1.933 -1.680) 3.152 5.888 ( 1.838 -1.933 1.680) 3.152 ======================= Grid point 362 (111/125) ======================= q-point: (-0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 1.485 -2.515 -6.659) 7.272 0.921 ( 1.485 -2.516 6.660) 7.272 1.091 ( -1.073 2.909 -1.619) 3.498 1.091 ( -1.073 2.909 1.619) 3.498 1.389 ( 0.481 -0.983 -10.779) 10.835 1.389 ( 0.481 -0.983 10.779) 10.835 1.973 ( -6.466 0.897 -6.148) 8.968 1.973 ( -6.466 0.896 6.148) 8.968 2.822 ( 3.089 0.148 -5.684) 6.471 2.822 ( 3.089 0.148 5.684) 6.471 3.046 ( 1.534 3.010 -5.418) 6.385 3.046 ( 1.535 3.010 5.418) 6.385 3.342 ( -0.624 -0.660 -10.467) 10.507 3.342 ( -0.624 -0.660 10.468) 10.507 3.636 ( -3.033 -3.012 -6.544) 7.817 3.636 ( -3.032 -3.012 6.545) 7.817 3.919 ( 2.928 2.226 -9.049) 9.768 3.919 ( 2.928 2.226 9.049) 9.768 4.928 ( 5.065 0.925 -3.173) 6.048 4.928 ( 5.065 0.925 3.173) 6.048 5.304 ( -7.633 -1.525 -2.606) 8.209 5.304 ( -7.633 -1.525 2.606) 8.209 5.946 ( 2.770 -1.803 -2.918) 4.409 5.946 ( 2.770 -1.803 2.918) 4.409 ======================= Grid point 364 (112/125) ======================= q-point: (-0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.575 -2.532 -6.336) 6.847 0.998 ( 0.575 -2.532 6.337) 6.848 1.021 ( -1.750 1.293 -3.057) 3.752 1.021 ( -1.750 1.293 3.056) 3.751 1.432 ( 0.330 -4.148 -11.183) 11.932 1.432 ( 0.330 -4.148 11.183) 11.932 1.892 ( -4.147 1.152 -5.414) 6.917 1.892 ( -4.147 1.152 5.414) 6.917 2.845 ( 1.493 0.357 -7.516) 7.671 2.845 ( 1.493 0.357 7.516) 7.671 2.993 ( 0.524 5.352 -3.862) 6.620 2.993 ( 0.524 5.352 3.862) 6.620 3.363 ( 0.079 -2.321 -9.490) 9.770 3.363 ( 0.079 -2.321 9.491) 9.771 3.660 ( -1.372 -3.127 -1.224) 3.628 3.660 ( -1.371 -3.128 1.225) 3.628 3.920 ( 1.411 0.592 -9.430) 9.553 3.920 ( 1.411 0.592 9.429) 9.553 4.965 ( 4.751 2.604 -4.900) 7.305 4.965 ( 4.750 2.604 4.900) 7.305 5.254 ( -6.135 -3.271 -0.767) 6.994 5.254 ( -6.135 -3.271 0.767) 6.994 6.001 ( 1.951 -1.474 -3.414) 4.199 6.001 ( 1.951 -1.474 3.414) 4.199 ======================= Grid point 366 (113/125) ======================= q-point: (-0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 4.889 -5.199) 7.137 0.928 ( -0.000 4.889 5.199) 7.137 1.086 ( 0.000 -4.272 -9.577) 10.487 1.086 ( 0.000 -4.272 9.577) 10.487 1.517 ( 0.000 -6.354 -10.978) 12.684 1.517 ( 0.000 -6.354 10.978) 12.684 1.847 ( -0.000 1.169 -4.271) 4.428 1.847 ( -0.000 1.169 4.271) 4.428 2.851 ( -0.000 0.165 -8.540) 8.542 2.851 ( -0.000 0.165 8.540) 8.542 2.911 ( -0.000 5.396 -3.527) 6.446 2.911 ( -0.000 5.396 3.527) 6.446 3.402 ( 0.000 -2.429 -8.242) 8.592 3.402 ( 0.000 -2.429 8.242) 8.592 3.680 ( 0.000 -0.359 -7.300) 7.309 3.680 ( 0.000 -0.359 7.301) 7.310 3.946 ( 0.000 -2.816 -8.756) 9.197 3.946 ( 0.000 -2.816 8.756) 9.197 4.950 ( -0.000 3.056 -4.409) 5.365 4.950 ( -0.000 3.056 4.409) 5.365 5.266 ( 0.000 -3.107 -1.622) 3.505 5.266 ( 0.000 -3.107 1.622) 3.505 6.033 ( 0.000 -1.092 -2.890) 3.089 6.033 ( 0.000 -1.092 2.890) 3.089 ======================= Grid point 372 (114/125) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 3.578 0.000 -0.134) 3.581 1.002 ( 3.578 0.000 0.134) 3.581 1.200 ( 1.567 0.000 -6.019) 6.219 1.200 ( 1.567 0.000 6.019) 6.219 1.618 ( 0.221 0.000 -8.926) 8.929 1.618 ( 0.221 0.000 8.926) 8.929 2.176 ( 3.742 0.000 -1.832) 4.167 2.176 ( 3.742 0.000 1.832) 4.167 2.687 ( 1.859 0.000 -0.787) 2.019 2.687 ( 1.859 0.000 0.787) 2.019 2.932 ( 2.006 0.000 -7.419) 7.686 2.932 ( 2.006 0.000 7.419) 7.686 3.450 ( 1.374 0.000 -5.439) 5.610 3.450 ( 1.374 0.000 5.439) 5.610 3.621 ( -4.033 -0.000 -13.743) 14.323 3.621 ( -4.033 -0.000 13.743) 14.323 3.989 ( 1.652 0.000 -10.606) 10.734 3.989 ( 1.652 0.000 10.606) 10.734 4.773 ( -1.342 -0.000 -0.957) 1.648 4.773 ( -1.342 -0.000 0.957) 1.648 5.517 ( 3.135 0.000 -0.052) 3.135 5.517 ( 3.135 0.000 0.052) 3.135 5.869 ( -5.892 -0.000 -0.280) 5.898 5.869 ( -5.892 -0.000 0.280) 5.899 ======================= Grid point 374 (115/125) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 2.907 -0.860 -0.897) 3.161 1.049 ( 2.907 -0.860 0.897) 3.161 1.201 ( 1.317 2.165 -6.224) 6.720 1.201 ( 1.317 2.165 6.224) 6.720 1.590 ( 0.854 4.394 -9.541) 10.539 1.590 ( 0.854 4.394 9.541) 10.539 2.165 ( -3.905 0.602 -4.081) 5.681 2.165 ( -3.905 0.602 4.081) 5.681 2.742 ( 5.972 0.202 -0.585) 6.004 2.742 ( 5.972 0.202 0.585) 6.004 2.966 ( 2.356 -1.078 -7.233) 7.683 2.966 ( 2.356 -1.078 7.233) 7.683 3.438 ( 0.987 3.227 -8.258) 8.920 3.438 ( 0.987 3.227 8.258) 8.920 3.603 ( -3.865 -3.613 -12.324) 13.411 3.603 ( -3.865 -3.613 12.324) 13.411 3.997 ( 3.161 2.489 -10.410) 11.160 3.997 ( 3.160 2.489 10.410) 11.161 4.778 ( 0.274 -1.586 -0.631) 1.729 4.778 ( 0.274 -1.586 0.631) 1.729 5.525 ( 0.040 1.908 -3.348) 3.853 5.525 ( 0.040 1.908 3.348) 3.854 5.809 ( -4.523 -1.105 -2.322) 5.203 5.809 ( -4.523 -1.105 2.322) 5.203 ======================= Grid point 376 (116/125) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 2.327 0.154 -2.322) 3.291 1.090 ( 2.327 0.154 2.322) 3.292 1.165 ( 0.946 4.313 -5.849) 7.329 1.165 ( 0.946 4.312 5.849) 7.328 1.519 ( 1.420 6.443 -11.385) 13.158 1.519 ( 1.420 6.443 11.385) 13.158 2.087 ( -7.302 0.344 -5.813) 9.340 2.087 ( -7.302 0.344 5.813) 9.340 2.801 ( 5.761 1.462 -1.861) 6.228 2.801 ( 5.761 1.462 1.861) 6.228 3.017 ( 2.555 -1.617 -7.314) 7.915 3.017 ( 2.555 -1.617 7.314) 7.915 3.396 ( -0.559 2.425 -11.114) 11.390 3.396 ( -0.559 2.425 11.114) 11.390 3.609 ( -3.038 -2.086 -10.257) 10.899 3.609 ( -3.037 -2.085 10.257) 10.899 3.998 ( 4.094 3.090 -9.586) 10.872 3.998 ( 4.093 3.090 9.587) 10.872 4.825 ( 2.182 -2.602 -0.453) 3.426 4.825 ( 2.182 -2.602 0.453) 3.426 5.454 ( -4.247 3.728 -5.920) 8.184 5.454 ( -4.247 3.728 5.920) 8.184 5.808 ( -1.122 -3.072 -2.707) 4.245 5.808 ( -1.122 -3.072 2.707) 4.245 ======================= Grid point 378 (117/125) ======================= q-point: (-0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 2.337 7.900 -6.806) 10.686 1.057 ( 2.337 7.900 6.808) 10.687 1.135 ( 0.190 0.315 -0.427) 0.564 1.135 ( 0.190 0.316 0.427) 0.564 1.446 ( 1.194 4.955 -12.175) 13.199 1.446 ( 1.194 4.955 12.175) 13.199 1.994 ( -6.974 0.198 -7.184) 10.014 1.994 ( -6.974 0.198 7.184) 10.014 2.840 ( 4.318 1.403 -3.466) 5.712 2.840 ( 4.318 1.402 3.467) 5.713 3.069 ( 2.464 -1.018 -7.194) 7.672 3.069 ( 2.464 -1.018 7.194) 7.672 3.354 ( -1.726 1.209 -12.887) 13.059 3.354 ( -1.726 1.209 12.888) 13.059 3.591 ( -2.503 -0.366 -8.943) 9.294 3.591 ( -2.502 -0.366 8.943) 9.294 4.000 ( 3.574 2.917 -8.702) 9.849 4.000 ( 3.574 2.918 8.702) 9.849 4.903 ( 4.097 -2.610 -0.522) 4.886 4.903 ( 4.097 -2.610 0.522) 4.886 5.330 ( -6.656 3.489 -6.412) 9.879 5.330 ( -6.656 3.489 6.412) 9.879 5.861 ( 0.864 -3.804 -2.224) 4.491 5.861 ( 0.864 -3.804 2.224) 4.491 ======================= Grid point 380 (118/125) ======================= q-point: (-0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 1.414 5.761 -5.398) 8.020 0.967 ( 1.414 5.759 5.399) 8.020 1.121 ( -0.232 1.815 -1.332) 2.263 1.121 ( -0.232 1.815 1.332) 2.263 1.403 ( 0.490 2.072 -11.311) 11.510 1.403 ( 0.490 2.072 11.311) 11.510 1.922 ( -3.967 0.480 -7.501) 8.499 1.922 ( -3.967 0.480 7.502) 8.499 2.860 ( 1.999 0.994 -5.353) 5.800 2.860 ( 1.999 0.994 5.353) 5.800 3.099 ( 1.828 0.919 -5.627) 5.988 3.099 ( 1.828 0.919 5.627) 5.988 3.324 ( -1.385 -0.090 -13.328) 13.400 3.324 ( -1.385 -0.090 13.328) 13.400 3.575 ( -1.494 -1.133 -8.317) 8.526 3.575 ( -1.494 -1.133 8.318) 8.526 3.989 ( 1.848 2.980 -8.630) 9.315 3.989 ( 1.848 2.980 8.630) 9.315 5.000 ( 6.373 -1.703 -1.250) 6.714 5.000 ( 6.373 -1.703 1.250) 6.714 5.201 ( -7.972 1.681 -5.342) 9.742 5.201 ( -7.972 1.681 5.342) 9.742 5.931 ( 1.147 -3.425 -3.107) 4.765 5.931 ( 1.147 -3.425 3.107) 4.765 ======================= Grid point 382 (119/125) ======================= q-point: (-0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 -1.644 -7.030) 7.220 0.942 ( 0.000 -1.644 7.031) 7.221 1.075 ( -0.000 3.938 -2.769) 4.814 1.075 ( -0.000 3.938 2.769) 4.814 1.396 ( 0.000 -0.887 -10.792) 10.828 1.396 ( 0.000 -0.887 10.792) 10.829 1.886 ( -0.000 1.083 -6.719) 6.806 1.886 ( -0.000 1.083 6.719) 6.806 2.860 ( -0.000 0.550 -7.171) 7.192 2.860 ( -0.000 0.549 7.171) 7.192 3.072 ( -0.000 4.018 -3.961) 5.643 3.072 ( -0.000 4.018 3.962) 5.643 3.331 ( 0.000 -1.707 -11.825) 11.947 3.331 ( 0.000 -1.707 11.825) 11.948 3.599 ( 0.000 -3.235 -6.574) 7.327 3.599 ( 0.000 -3.235 6.575) 7.328 3.956 ( -0.000 2.631 -9.447) 9.807 3.956 ( -0.000 2.631 9.447) 9.807 5.058 ( -0.000 4.242 -7.866) 8.937 5.058 ( -0.000 4.242 7.866) 8.937 5.140 ( 0.000 -5.041 -2.139) 5.476 5.140 ( 0.000 -5.041 2.139) 5.477 5.983 ( 0.000 -2.430 -3.666) 4.398 5.983 ( 0.000 -2.430 3.666) 4.398 ======================= Grid point 392 (120/125) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 2.194 0.000 -0.569) 2.267 1.073 ( 2.194 0.000 0.569) 2.267 1.233 ( 1.206 0.000 -5.721) 5.847 1.233 ( 1.206 0.000 5.721) 5.847 1.640 ( 1.666 0.000 -8.183) 8.351 1.640 ( 1.666 0.000 8.183) 8.351 2.090 ( -8.086 -0.000 -5.092) 9.556 2.090 ( -8.086 -0.000 5.092) 9.556 2.834 ( 7.286 0.000 -0.420) 7.298 2.834 ( 7.286 0.000 0.420) 7.298 2.986 ( 2.458 0.000 -7.020) 7.438 2.986 ( 2.458 0.000 7.020) 7.438 3.479 ( -3.391 -0.000 -11.625) 12.109 3.479 ( -3.391 -0.000 11.625) 12.109 3.530 ( 1.196 0.000 -2.998) 3.228 3.530 ( 1.196 0.000 2.999) 3.228 4.054 ( 3.228 0.000 -11.221) 11.676 4.054 ( 3.228 0.000 11.221) 11.676 4.776 ( 1.648 0.000 -0.029) 1.648 4.776 ( 1.648 0.000 0.029) 1.648 5.533 ( -2.056 -0.000 -4.227) 4.701 5.533 ( -2.056 -0.000 4.228) 4.701 5.745 ( -3.710 -0.000 -3.449) 5.065 5.745 ( -3.710 -0.000 3.449) 5.065 ======================= Grid point 394 (121/125) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 1.190 -0.822 -0.355) 1.489 1.100 ( 1.190 -0.822 0.355) 1.489 1.230 ( 1.057 2.261 -6.326) 6.801 1.230 ( 1.057 2.261 6.326) 6.801 1.630 ( 2.337 4.569 -8.979) 10.342 1.630 ( 2.337 4.569 8.979) 10.342 1.990 ( -8.126 -0.128 -6.033) 10.122 1.990 ( -8.126 -0.128 6.033) 10.122 2.896 ( 5.098 1.638 -1.079) 5.463 2.896 ( 5.098 1.638 1.079) 5.463 3.026 ( 2.405 -1.233 -7.313) 7.796 3.026 ( 2.405 -1.233 7.313) 7.796 3.406 ( -3.744 1.770 -14.547) 15.125 3.406 ( -3.744 1.770 14.547) 15.125 3.572 ( 1.424 -0.990 -6.405) 6.635 3.572 ( 1.424 -0.990 6.405) 6.635 4.077 ( 2.931 1.715 -11.105) 11.612 4.077 ( 2.931 1.715 11.105) 11.613 4.819 ( 2.794 -1.997 -0.466) 3.466 4.819 ( 2.794 -1.997 0.466) 3.466 5.462 ( -4.293 3.841 -5.897) 8.243 5.462 ( -4.293 3.841 5.897) 8.243 5.741 ( -1.352 -3.365 -3.448) 5.003 5.741 ( -1.352 -3.365 3.448) 5.003 ======================= Grid point 396 (122/125) ======================= q-point: ( 0.56 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.486 -0.861 -0.199) 1.008 1.124 ( 0.486 -0.861 0.199) 1.008 1.187 ( 0.747 5.084 -7.288) 8.917 1.187 ( 0.747 5.084 7.288) 8.917 1.561 ( 1.603 7.424 -11.647) 13.905 1.561 ( 1.603 7.424 11.647) 13.905 1.914 ( -5.004 -0.711 -7.630) 9.152 1.914 ( -5.004 -0.711 7.630) 9.152 2.913 ( 2.738 2.216 -2.642) 4.403 2.913 ( 2.738 2.216 2.642) 4.403 3.073 ( 1.691 -1.678 -7.391) 7.766 3.073 ( 1.691 -1.678 7.391) 7.766 3.346 ( -2.392 1.227 -15.908) 16.133 3.346 ( -2.392 1.227 15.908) 16.133 3.582 ( 0.109 0.727 -6.472) 6.514 3.582 ( 0.109 0.728 6.473) 6.514 4.075 ( 1.851 2.470 -10.111) 10.571 4.075 ( 1.851 2.470 10.111) 10.572 4.896 ( 2.729 -3.623 -1.251) 4.705 4.896 ( 2.729 -3.623 1.251) 4.705 5.336 ( -3.938 5.657 -7.142) 9.925 5.336 ( -3.938 5.657 7.142) 9.926 5.798 ( -0.046 -4.906 -2.561) 5.534 5.798 ( -0.046 -4.906 2.561) 5.534 ======================= Grid point 398 (123/125) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.000 8.088 -6.923) 10.647 1.090 ( -0.000 8.088 6.925) 10.647 1.135 ( -0.000 0.085 -0.590) 0.596 1.135 ( -0.000 0.085 0.590) 0.596 1.465 ( -0.000 5.742 -12.596) 13.843 1.465 ( -0.000 5.742 12.596) 13.843 1.895 ( 0.000 -0.555 -8.141) 8.160 1.895 ( 0.000 -0.556 8.142) 8.160 2.897 ( -0.000 2.021 -4.142) 4.608 2.897 ( -0.000 2.020 4.142) 4.608 3.108 ( 0.000 -1.165 -6.326) 6.432 3.108 ( 0.000 -1.166 6.326) 6.433 3.316 ( -0.000 0.616 -15.977) 15.988 3.316 ( -0.000 0.616 15.977) 15.989 3.566 ( -0.000 0.806 -7.464) 7.507 3.567 ( -0.000 0.806 7.464) 7.508 4.046 ( -0.000 2.905 -8.910) 9.372 4.046 ( -0.000 2.905 8.910) 9.372 4.983 ( 0.000 -4.983 -2.046) 5.387 4.983 ( 0.000 -4.983 2.046) 5.387 5.217 ( -0.000 6.165 -8.547) 10.539 5.217 ( -0.000 6.165 8.547) 10.539 5.874 ( 0.000 -4.759 -2.835) 5.539 5.874 ( 0.000 -4.759 2.835) 5.539 ======================= Grid point 412 (124/125) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.364 0.000 -0.043) 0.367 1.102 ( 0.364 0.000 0.043) 0.367 1.257 ( 0.652 0.000 -5.782) 5.818 1.257 ( 0.652 0.000 5.782) 5.818 1.697 ( 2.629 0.000 -8.110) 8.525 1.697 ( 2.629 0.000 8.110) 8.525 1.902 ( -5.922 -0.000 -6.460) 8.764 1.902 ( -5.922 -0.000 6.460) 8.764 2.956 ( 2.530 0.000 -0.584) 2.597 2.956 ( 2.530 0.000 0.584) 2.597 3.041 ( 1.700 0.000 -8.111) 8.287 3.041 ( 1.700 0.000 8.111) 8.287 3.371 ( -3.198 -0.000 -16.329) 16.639 3.371 ( -3.198 -0.000 16.329) 16.639 3.593 ( 1.826 0.000 -5.111) 5.428 3.593 ( 1.826 0.000 5.112) 5.428 4.117 ( 1.541 0.000 -11.748) 11.848 4.117 ( 1.541 0.000 11.748) 11.849 4.835 ( 2.281 0.000 -0.759) 2.404 4.835 ( 2.281 0.000 0.759) 2.404 5.451 ( -3.072 -0.000 -5.479) 6.282 5.451 ( -3.072 -0.000 5.479) 6.282 5.697 ( -0.730 -0.000 -3.377) 3.455 5.697 ( -0.730 -0.000 3.377) 3.455 ======================= Grid point 414 (125/125) ======================= q-point: (-0.44 -0.56 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 -0.883 -0.265) 0.922 1.111 ( 0.000 -0.883 0.265) 0.922 1.245 ( -0.000 2.189 -6.295) 6.665 1.245 ( -0.000 2.189 6.295) 6.665 1.675 ( -0.000 5.266 -10.058) 11.353 1.675 ( -0.000 5.266 10.058) 11.353 1.868 ( 0.000 -0.770 -7.902) 7.940 1.868 ( 0.000 -0.770 7.902) 7.940 2.959 ( -0.000 1.468 -1.663) 2.218 2.959 ( -0.000 1.468 1.663) 2.218 3.061 ( 0.000 -1.184 -8.356) 8.440 3.061 ( 0.000 -1.184 8.356) 8.440 3.345 ( -0.000 0.784 -17.117) 17.135 3.345 ( -0.000 0.784 17.117) 17.135 3.598 ( -0.000 0.753 -5.230) 5.284 3.598 ( -0.000 0.753 5.230) 5.284 4.116 ( -0.000 1.420 -11.346) 11.435 4.116 ( -0.000 1.420 11.347) 11.435 4.867 ( 0.000 -2.227 -1.246) 2.552 4.867 ( 0.000 -2.227 1.246) 2.552 5.393 ( -0.000 4.476 -6.162) 7.616 5.393 ( -0.000 4.476 6.162) 7.617 5.727 ( 0.000 -3.996 -2.791) 4.874 5.727 ( 0.000 -3.996 2.791) 4.874 =================== 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 3/15552 10.0 150.162 123.836 106.277 0.000 0.000 0.000 3/15552 20.0 29.598 24.456 22.773 0.000 0.000 0.000 3/15552 30.0 12.463 10.084 10.277 0.000 0.000 0.000 3/15552 40.0 7.257 5.800 6.435 0.000 0.000 0.000 3/15552 50.0 5.004 3.986 4.738 0.000 0.000 0.000 3/15552 60.0 3.805 3.031 3.796 0.000 0.000 0.000 3/15552 70.0 3.076 2.452 3.192 0.000 0.000 0.000 3/15552 80.0 2.588 2.065 2.766 0.000 0.000 0.000 3/15552 90.0 2.240 1.788 2.446 0.000 0.000 0.000 3/15552 100.0 1.977 1.579 2.196 0.000 0.000 0.000 3/15552 110.0 1.773 1.416 1.993 0.000 0.000 0.000 3/15552 120.0 1.608 1.284 1.826 0.000 0.000 0.000 3/15552 130.0 1.472 1.176 1.685 0.000 0.000 0.000 3/15552 140.0 1.358 1.085 1.565 0.000 0.000 0.000 3/15552 150.0 1.261 1.008 1.461 0.000 0.000 0.000 3/15552 160.0 1.178 0.941 1.370 0.000 0.000 0.000 3/15552 170.0 1.105 0.882 1.289 0.000 0.000 0.000 3/15552 180.0 1.041 0.831 1.218 0.000 0.000 0.000 3/15552 190.0 0.983 0.786 1.154 0.000 0.000 0.000 3/15552 200.0 0.932 0.745 1.097 0.000 0.000 0.000 3/15552 210.0 0.887 0.708 1.045 0.000 0.000 0.000 3/15552 220.0 0.845 0.675 0.997 0.000 0.000 0.000 3/15552 230.0 0.807 0.645 0.954 0.000 0.000 0.000 3/15552 240.0 0.773 0.617 0.915 0.000 0.000 0.000 3/15552 250.0 0.741 0.592 0.878 0.000 0.000 0.000 3/15552 260.0 0.712 0.569 0.844 0.000 0.000 0.000 3/15552 270.0 0.685 0.547 0.813 0.000 0.000 0.000 3/15552 280.0 0.660 0.527 0.784 0.000 0.000 0.000 3/15552 290.0 0.637 0.509 0.757 0.000 0.000 0.000 3/15552 300.0 0.616 0.491 0.732 0.000 0.000 0.000 3/15552 310.0 0.595 0.475 0.709 0.000 0.000 0.000 3/15552 320.0 0.577 0.460 0.687 0.000 0.000 0.000 3/15552 330.0 0.559 0.446 0.666 0.000 0.000 0.000 3/15552 340.0 0.542 0.433 0.646 0.000 0.000 0.000 3/15552 350.0 0.527 0.420 0.628 0.000 0.000 0.000 3/15552 360.0 0.512 0.409 0.610 0.000 0.000 0.000 3/15552 370.0 0.498 0.397 0.594 0.000 0.000 0.000 3/15552 380.0 0.485 0.387 0.578 0.000 0.000 0.000 3/15552 390.0 0.472 0.377 0.564 0.000 0.000 0.000 3/15552 400.0 0.460 0.367 0.549 0.000 0.000 0.000 3/15552 410.0 0.449 0.358 0.536 0.000 0.000 0.000 3/15552 420.0 0.438 0.350 0.523 0.000 0.000 0.000 3/15552 430.0 0.428 0.342 0.511 0.000 0.000 0.000 3/15552 440.0 0.418 0.334 0.500 0.000 0.000 0.000 3/15552 450.0 0.409 0.326 0.489 0.000 0.000 0.000 3/15552 460.0 0.400 0.319 0.478 0.000 0.000 0.000 3/15552 470.0 0.391 0.312 0.468 0.000 0.000 0.000 3/15552 480.0 0.383 0.306 0.458 0.000 0.000 0.000 3/15552 490.0 0.375 0.299 0.449 0.000 0.000 0.000 3/15552 500.0 0.368 0.293 0.440 0.000 0.000 0.000 3/15552 510.0 0.360 0.288 0.431 0.000 0.000 0.000 3/15552 520.0 0.353 0.282 0.423 0.000 0.000 0.000 3/15552 530.0 0.347 0.277 0.415 0.000 0.000 0.000 3/15552 540.0 0.340 0.272 0.407 0.000 0.000 0.000 3/15552 550.0 0.334 0.267 0.400 0.000 0.000 0.000 3/15552 560.0 0.328 0.262 0.393 0.000 0.000 0.000 3/15552 570.0 0.322 0.257 0.386 0.000 0.000 0.000 3/15552 580.0 0.317 0.253 0.379 0.000 0.000 0.000 3/15552 590.0 0.311 0.248 0.373 0.000 0.000 0.000 3/15552 600.0 0.306 0.244 0.367 0.000 0.000 0.000 3/15552 610.0 0.301 0.240 0.361 0.000 0.000 0.000 3/15552 620.0 0.296 0.236 0.355 0.000 0.000 0.000 3/15552 630.0 0.291 0.233 0.349 0.000 0.000 0.000 3/15552 640.0 0.287 0.229 0.344 0.000 0.000 0.000 3/15552 650.0 0.282 0.225 0.338 0.000 0.000 0.000 3/15552 660.0 0.278 0.222 0.333 0.000 0.000 0.000 3/15552 670.0 0.274 0.219 0.328 0.000 0.000 0.000 3/15552 680.0 0.270 0.215 0.323 0.000 0.000 0.000 3/15552 690.0 0.266 0.212 0.319 0.000 0.000 0.000 3/15552 700.0 0.262 0.209 0.314 0.000 0.000 0.000 3/15552 710.0 0.258 0.206 0.310 0.000 0.000 0.000 3/15552 720.0 0.255 0.203 0.305 0.000 0.000 0.000 3/15552 730.0 0.251 0.201 0.301 0.000 0.000 0.000 3/15552 740.0 0.248 0.198 0.297 0.000 0.000 0.000 3/15552 750.0 0.245 0.195 0.293 0.000 0.000 0.000 3/15552 760.0 0.241 0.193 0.289 0.000 0.000 0.000 3/15552 770.0 0.238 0.190 0.286 0.000 0.000 0.000 3/15552 780.0 0.235 0.188 0.282 0.000 0.000 0.000 3/15552 790.0 0.232 0.185 0.278 0.000 0.000 0.000 3/15552 800.0 0.229 0.183 0.275 0.000 0.000 0.000 3/15552 810.0 0.227 0.181 0.272 0.000 0.000 0.000 3/15552 820.0 0.224 0.179 0.268 0.000 0.000 0.000 3/15552 830.0 0.221 0.176 0.265 0.000 0.000 0.000 3/15552 840.0 0.218 0.174 0.262 0.000 0.000 0.000 3/15552 850.0 0.216 0.172 0.259 0.000 0.000 0.000 3/15552 860.0 0.213 0.170 0.256 0.000 0.000 0.000 3/15552 870.0 0.211 0.168 0.253 0.000 0.000 0.000 3/15552 880.0 0.208 0.166 0.250 0.000 0.000 0.000 3/15552 890.0 0.206 0.165 0.247 0.000 0.000 0.000 3/15552 900.0 0.204 0.163 0.244 0.000 0.000 0.000 3/15552 910.0 0.202 0.161 0.242 0.000 0.000 0.000 3/15552 920.0 0.199 0.159 0.239 0.000 0.000 0.000 3/15552 930.0 0.197 0.157 0.237 0.000 0.000 0.000 3/15552 940.0 0.195 0.156 0.234 0.000 0.000 0.000 3/15552 950.0 0.193 0.154 0.232 0.000 0.000 0.000 3/15552 960.0 0.191 0.153 0.229 0.000 0.000 0.000 3/15552 970.0 0.189 0.151 0.227 0.000 0.000 0.000 3/15552 980.0 0.187 0.149 0.224 0.000 0.000 0.000 3/15552 990.0 0.185 0.148 0.222 0.000 0.000 0.000 3/15552 1000.0 0.183 0.146 0.220 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m998.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:34:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|