----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:53:34]------------------------- 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 4.369277700000000 -3.626562025000000 0.000000000000000 b 4.369277700000000 3.626562025000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578797269999999 Atomic positions (fractional): *1 Na 0.96913437521616 0.67549870774415 0.75000000000000 22.990 2 Na 0.03086562478384 0.32450129225585 0.25000000000000 22.990 3 Na 0.32450129225585 0.03086562478384 0.75000000000000 22.990 4 Na 0.67549870774415 0.96913437521616 0.25000000000000 22.990 *5 As 0.21078994471735 0.78921005528265 0.25000000000000 74.922 6 As 0.78921005528265 0.21078994471735 0.75000000000000 74.922 *7 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.738555399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.253124050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578797269999999 Atomic positions (fractional): *1 Na 0.82231654148016 0.85318216626400 0.75000000000000 22.990 > 1 2 Na 0.17768345851984 0.14681783373600 0.25000000000000 22.990 > 2 3 Na 0.17768345851984 0.85318216626400 0.75000000000000 22.990 > 3 4 Na 0.82231654148016 0.14681783373600 0.25000000000000 22.990 > 4 5 Na 0.32231654148016 0.35318216626400 0.75000000000000 22.990 > 1 6 Na 0.67768345851984 0.64681783373600 0.25000000000000 22.990 > 2 7 Na 0.67768345851984 0.35318216626400 0.75000000000000 22.990 > 3 8 Na 0.32231654148016 0.64681783373600 0.25000000000000 22.990 > 4 *9 As 0.50000000000000 0.28921005528265 0.25000000000000 74.922 > 5 10 As 0.50000000000000 0.71078994471735 0.75000000000000 74.922 > 6 11 As 0.00000000000000 0.78921005528265 0.25000000000000 74.922 > 5 12 As 0.00000000000000 0.21078994471735 0.75000000000000 74.922 > 6 *13 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 7 14 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 8 15 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 7 16 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.477110799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.506248100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.157594539999998 Atomic positions (fractional): *1 Na 0.41115827074008 0.42659108313200 0.37500000000000 22.990 > 1 2 Na 0.91115827074008 0.42659108313200 0.37500000000000 22.990 > 1 3 Na 0.41115827074008 0.92659108313200 0.37500000000000 22.990 > 1 4 Na 0.91115827074008 0.92659108313200 0.37500000000000 22.990 > 1 5 Na 0.41115827074008 0.42659108313200 0.87500000000000 22.990 > 1 6 Na 0.91115827074008 0.42659108313200 0.87500000000000 22.990 > 1 7 Na 0.41115827074008 0.92659108313200 0.87500000000000 22.990 > 1 8 Na 0.91115827074008 0.92659108313200 0.87500000000000 22.990 > 1 9 Na 0.08884172925992 0.07340891686800 0.12500000000000 22.990 > 2 10 Na 0.58884172925992 0.07340891686800 0.12500000000000 22.990 > 2 11 Na 0.08884172925992 0.57340891686800 0.12500000000000 22.990 > 2 12 Na 0.58884172925992 0.57340891686800 0.12500000000000 22.990 > 2 13 Na 0.08884172925992 0.07340891686800 0.62500000000000 22.990 > 2 14 Na 0.58884172925992 0.07340891686800 0.62500000000000 22.990 > 2 15 Na 0.08884172925992 0.57340891686800 0.62500000000000 22.990 > 2 16 Na 0.58884172925992 0.57340891686800 0.62500000000000 22.990 > 2 17 Na 0.08884172925992 0.42659108313200 0.37500000000000 22.990 > 3 18 Na 0.58884172925992 0.42659108313200 0.37500000000000 22.990 > 3 19 Na 0.08884172925992 0.92659108313200 0.37500000000000 22.990 > 3 20 Na 0.58884172925992 0.92659108313200 0.37500000000000 22.990 > 3 21 Na 0.08884172925992 0.42659108313200 0.87500000000000 22.990 > 3 22 Na 0.58884172925992 0.42659108313200 0.87500000000000 22.990 > 3 23 Na 0.08884172925992 0.92659108313200 0.87500000000000 22.990 > 3 24 Na 0.58884172925992 0.92659108313200 0.87500000000000 22.990 > 3 25 Na 0.41115827074008 0.07340891686800 0.12500000000000 22.990 > 4 26 Na 0.91115827074008 0.07340891686800 0.12500000000000 22.990 > 4 27 Na 0.41115827074008 0.57340891686800 0.12500000000000 22.990 > 4 28 Na 0.91115827074008 0.57340891686800 0.12500000000000 22.990 > 4 29 Na 0.41115827074008 0.07340891686800 0.62500000000000 22.990 > 4 30 Na 0.91115827074008 0.07340891686800 0.62500000000000 22.990 > 4 31 Na 0.41115827074008 0.57340891686800 0.62500000000000 22.990 > 4 32 Na 0.91115827074008 0.57340891686800 0.62500000000000 22.990 > 4 33 Na 0.16115827074008 0.17659108313200 0.37500000000000 22.990 > 1 34 Na 0.66115827074008 0.17659108313200 0.37500000000000 22.990 > 1 35 Na 0.16115827074008 0.67659108313200 0.37500000000000 22.990 > 1 36 Na 0.66115827074008 0.67659108313200 0.37500000000000 22.990 > 1 37 Na 0.16115827074008 0.17659108313200 0.87500000000000 22.990 > 1 38 Na 0.66115827074008 0.17659108313200 0.87500000000000 22.990 > 1 39 Na 0.16115827074008 0.67659108313200 0.87500000000000 22.990 > 1 40 Na 0.66115827074008 0.67659108313200 0.87500000000000 22.990 > 1 41 Na 0.33884172925992 0.32340891686800 0.12500000000000 22.990 > 2 42 Na 0.83884172925992 0.32340891686800 0.12500000000000 22.990 > 2 43 Na 0.33884172925992 0.82340891686800 0.12500000000000 22.990 > 2 44 Na 0.83884172925992 0.82340891686800 0.12500000000000 22.990 > 2 45 Na 0.33884172925992 0.32340891686800 0.62500000000000 22.990 > 2 46 Na 0.83884172925992 0.32340891686800 0.62500000000000 22.990 > 2 47 Na 0.33884172925992 0.82340891686800 0.62500000000000 22.990 > 2 48 Na 0.83884172925992 0.82340891686800 0.62500000000000 22.990 > 2 49 Na 0.33884172925992 0.17659108313200 0.37500000000000 22.990 > 3 50 Na 0.83884172925992 0.17659108313200 0.37500000000000 22.990 > 3 51 Na 0.33884172925992 0.67659108313200 0.37500000000000 22.990 > 3 52 Na 0.83884172925992 0.67659108313200 0.37500000000000 22.990 > 3 53 Na 0.33884172925992 0.17659108313200 0.87500000000000 22.990 > 3 54 Na 0.83884172925992 0.17659108313200 0.87500000000000 22.990 > 3 55 Na 0.33884172925992 0.67659108313200 0.87500000000000 22.990 > 3 56 Na 0.83884172925992 0.67659108313200 0.87500000000000 22.990 > 3 57 Na 0.16115827074008 0.32340891686800 0.12500000000000 22.990 > 4 58 Na 0.66115827074008 0.32340891686800 0.12500000000000 22.990 > 4 59 Na 0.16115827074008 0.82340891686800 0.12500000000000 22.990 > 4 60 Na 0.66115827074008 0.82340891686800 0.12500000000000 22.990 > 4 61 Na 0.16115827074008 0.32340891686800 0.62500000000000 22.990 > 4 62 Na 0.66115827074008 0.32340891686800 0.62500000000000 22.990 > 4 63 Na 0.16115827074008 0.82340891686800 0.62500000000000 22.990 > 4 64 Na 0.66115827074008 0.82340891686800 0.62500000000000 22.990 > 4 *65 As 0.25000000000000 0.14460502764133 0.12500000000000 74.922 > 5 66 As 0.75000000000000 0.14460502764133 0.12500000000000 74.922 > 5 67 As 0.25000000000000 0.64460502764133 0.12500000000000 74.922 > 5 68 As 0.75000000000000 0.64460502764133 0.12500000000000 74.922 > 5 69 As 0.25000000000000 0.14460502764133 0.62500000000000 74.922 > 5 70 As 0.75000000000000 0.14460502764133 0.62500000000000 74.922 > 5 71 As 0.25000000000000 0.64460502764133 0.62500000000000 74.922 > 5 72 As 0.75000000000000 0.64460502764133 0.62500000000000 74.922 > 5 73 As 0.25000000000000 0.35539497235867 0.37500000000000 74.922 > 6 74 As 0.75000000000000 0.35539497235867 0.37500000000000 74.922 > 6 75 As 0.25000000000000 0.85539497235867 0.37500000000000 74.922 > 6 76 As 0.75000000000000 0.85539497235867 0.37500000000000 74.922 > 6 77 As 0.25000000000000 0.35539497235867 0.87500000000000 74.922 > 6 78 As 0.75000000000000 0.35539497235867 0.87500000000000 74.922 > 6 79 As 0.25000000000000 0.85539497235867 0.87500000000000 74.922 > 6 80 As 0.75000000000000 0.85539497235867 0.87500000000000 74.922 > 6 81 As 0.00000000000000 0.39460502764133 0.12500000000000 74.922 > 5 82 As 0.50000000000000 0.39460502764133 0.12500000000000 74.922 > 5 83 As 0.00000000000000 0.89460502764133 0.12500000000000 74.922 > 5 84 As 0.50000000000000 0.89460502764133 0.12500000000000 74.922 > 5 85 As 0.00000000000000 0.39460502764133 0.62500000000000 74.922 > 5 86 As 0.50000000000000 0.39460502764133 0.62500000000000 74.922 > 5 87 As 0.00000000000000 0.89460502764133 0.62500000000000 74.922 > 5 88 As 0.50000000000000 0.89460502764133 0.62500000000000 74.922 > 5 89 As 0.00000000000000 0.10539497235867 0.37500000000000 74.922 > 6 90 As 0.50000000000000 0.10539497235867 0.37500000000000 74.922 > 6 91 As 0.00000000000000 0.60539497235867 0.37500000000000 74.922 > 6 92 As 0.50000000000000 0.60539497235867 0.37500000000000 74.922 > 6 93 As 0.00000000000000 0.10539497235867 0.87500000000000 74.922 > 6 94 As 0.50000000000000 0.10539497235867 0.87500000000000 74.922 > 6 95 As 0.00000000000000 0.60539497235867 0.87500000000000 74.922 > 6 96 As 0.50000000000000 0.60539497235867 0.87500000000000 74.922 > 6 *97 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 7 98 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 7 99 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 7 100 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 7 101 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 7 102 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 7 103 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 7 104 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 7 105 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 8 106 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 8 107 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 8 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 8 109 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 8 110 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 8 111 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 8 112 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 8 113 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 7 114 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 7 115 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 7 116 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 7 117 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 7 118 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 7 119 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 7 120 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 7 121 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 8 122 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 8 123 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 8 124 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 8 125 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 8 126 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 8 127 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 8 128 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4653785 0.0000000 0.0000000 0.0000000 12.1790781 0.0000000 0.0000000 0.0000000 26.6107165 -------------------------- Born effective charges -------------------------- 1 Na 1.2039670 0.0462204 0.0000000 -0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 2 Na 1.2039670 0.0462204 0.0000000 -0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 3 Na 1.2039670 -0.0462204 0.0000000 0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 4 Na 1.2039670 -0.0462204 0.0000000 0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 5 As -1.9679906 0.0000000 0.0000000 0.0000000 -3.2167501 0.0000000 0.0000000 0.0000000 -4.0135691 6 As -1.9679906 0.0000000 0.0000000 0.0000000 -3.2167501 0.0000000 0.0000000 0.0000000 -4.0135691 7 Ag -0.4399434 0.0000000 0.0000000 0.0000000 0.8336963 0.4879838 0.0000000 2.2776848 1.3965620 8 Ag -0.4399434 0.0000000 0.0000000 0.0000000 0.8336963 -0.4879838 0.0000000 -2.2776848 1.3965620 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 100 / 160 - Time: 0.740 Solver_block: 160 / 160 - Time: 0.516 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.391 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 22:53:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:53:46]------------------------- 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 4.369277700000000 -3.626562025000000 0.000000000000000 b 4.369277700000000 3.626562025000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578797269999999 Atomic positions (fractional): 1 Na 0.96913437521616 0.67549870774415 0.75000000000000 22.990 2 Na 0.03086562478384 0.32450129225585 0.25000000000000 22.990 3 Na 0.32450129225585 0.03086562478384 0.75000000000000 22.990 4 Na 0.67549870774415 0.96913437521616 0.25000000000000 22.990 5 As 0.21078994471735 0.78921005528265 0.25000000000000 74.922 6 As 0.78921005528265 0.21078994471735 0.75000000000000 74.922 7 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.477110799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.506248100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.157594539999998 Atomic positions (fractional): 1 Na 0.41115827074008 0.42659108313200 0.37500000000000 22.990 > 1 2 Na 0.91115827074008 0.42659108313200 0.37500000000000 22.990 > 1 3 Na 0.41115827074008 0.92659108313200 0.37500000000000 22.990 > 1 4 Na 0.91115827074008 0.92659108313200 0.37500000000000 22.990 > 1 5 Na 0.41115827074008 0.42659108313200 0.87500000000000 22.990 > 1 6 Na 0.91115827074008 0.42659108313200 0.87500000000000 22.990 > 1 7 Na 0.41115827074008 0.92659108313200 0.87500000000000 22.990 > 1 8 Na 0.91115827074008 0.92659108313200 0.87500000000000 22.990 > 1 9 Na 0.08884172925992 0.07340891686800 0.12500000000000 22.990 > 9 10 Na 0.58884172925992 0.07340891686800 0.12500000000000 22.990 > 9 11 Na 0.08884172925992 0.57340891686800 0.12500000000000 22.990 > 9 12 Na 0.58884172925992 0.57340891686800 0.12500000000000 22.990 > 9 13 Na 0.08884172925992 0.07340891686800 0.62500000000000 22.990 > 9 14 Na 0.58884172925992 0.07340891686800 0.62500000000000 22.990 > 9 15 Na 0.08884172925992 0.57340891686800 0.62500000000000 22.990 > 9 16 Na 0.58884172925992 0.57340891686800 0.62500000000000 22.990 > 9 17 Na 0.08884172925992 0.42659108313200 0.37500000000000 22.990 > 17 18 Na 0.58884172925992 0.42659108313200 0.37500000000000 22.990 > 17 19 Na 0.08884172925992 0.92659108313200 0.37500000000000 22.990 > 17 20 Na 0.58884172925992 0.92659108313200 0.37500000000000 22.990 > 17 21 Na 0.08884172925992 0.42659108313200 0.87500000000000 22.990 > 17 22 Na 0.58884172925992 0.42659108313200 0.87500000000000 22.990 > 17 23 Na 0.08884172925992 0.92659108313200 0.87500000000000 22.990 > 17 24 Na 0.58884172925992 0.92659108313200 0.87500000000000 22.990 > 17 25 Na 0.41115827074008 0.07340891686800 0.12500000000000 22.990 > 25 26 Na 0.91115827074008 0.07340891686800 0.12500000000000 22.990 > 25 27 Na 0.41115827074008 0.57340891686800 0.12500000000000 22.990 > 25 28 Na 0.91115827074008 0.57340891686800 0.12500000000000 22.990 > 25 29 Na 0.41115827074008 0.07340891686800 0.62500000000000 22.990 > 25 30 Na 0.91115827074008 0.07340891686800 0.62500000000000 22.990 > 25 31 Na 0.41115827074008 0.57340891686800 0.62500000000000 22.990 > 25 32 Na 0.91115827074008 0.57340891686800 0.62500000000000 22.990 > 25 33 Na 0.16115827074008 0.17659108313200 0.37500000000000 22.990 > 1 34 Na 0.66115827074008 0.17659108313200 0.37500000000000 22.990 > 1 35 Na 0.16115827074008 0.67659108313200 0.37500000000000 22.990 > 1 36 Na 0.66115827074008 0.67659108313200 0.37500000000000 22.990 > 1 37 Na 0.16115827074008 0.17659108313200 0.87500000000000 22.990 > 1 38 Na 0.66115827074008 0.17659108313200 0.87500000000000 22.990 > 1 39 Na 0.16115827074008 0.67659108313200 0.87500000000000 22.990 > 1 40 Na 0.66115827074008 0.67659108313200 0.87500000000000 22.990 > 1 41 Na 0.33884172925992 0.32340891686800 0.12500000000000 22.990 > 9 42 Na 0.83884172925992 0.32340891686800 0.12500000000000 22.990 > 9 43 Na 0.33884172925992 0.82340891686800 0.12500000000000 22.990 > 9 44 Na 0.83884172925992 0.82340891686800 0.12500000000000 22.990 > 9 45 Na 0.33884172925992 0.32340891686800 0.62500000000000 22.990 > 9 46 Na 0.83884172925992 0.32340891686800 0.62500000000000 22.990 > 9 47 Na 0.33884172925992 0.82340891686800 0.62500000000000 22.990 > 9 48 Na 0.83884172925992 0.82340891686800 0.62500000000000 22.990 > 9 49 Na 0.33884172925992 0.17659108313200 0.37500000000000 22.990 > 17 50 Na 0.83884172925992 0.17659108313200 0.37500000000000 22.990 > 17 51 Na 0.33884172925992 0.67659108313200 0.37500000000000 22.990 > 17 52 Na 0.83884172925992 0.67659108313200 0.37500000000000 22.990 > 17 53 Na 0.33884172925992 0.17659108313200 0.87500000000000 22.990 > 17 54 Na 0.83884172925992 0.17659108313200 0.87500000000000 22.990 > 17 55 Na 0.33884172925992 0.67659108313200 0.87500000000000 22.990 > 17 56 Na 0.83884172925992 0.67659108313200 0.87500000000000 22.990 > 17 57 Na 0.16115827074008 0.32340891686800 0.12500000000000 22.990 > 25 58 Na 0.66115827074008 0.32340891686800 0.12500000000000 22.990 > 25 59 Na 0.16115827074008 0.82340891686800 0.12500000000000 22.990 > 25 60 Na 0.66115827074008 0.82340891686800 0.12500000000000 22.990 > 25 61 Na 0.16115827074008 0.32340891686800 0.62500000000000 22.990 > 25 62 Na 0.66115827074008 0.32340891686800 0.62500000000000 22.990 > 25 63 Na 0.16115827074008 0.82340891686800 0.62500000000000 22.990 > 25 64 Na 0.66115827074008 0.82340891686800 0.62500000000000 22.990 > 25 65 As 0.25000000000000 0.14460502764133 0.12500000000000 74.922 > 65 66 As 0.75000000000000 0.14460502764133 0.12500000000000 74.922 > 65 67 As 0.25000000000000 0.64460502764133 0.12500000000000 74.922 > 65 68 As 0.75000000000000 0.64460502764133 0.12500000000000 74.922 > 65 69 As 0.25000000000000 0.14460502764133 0.62500000000000 74.922 > 65 70 As 0.75000000000000 0.14460502764133 0.62500000000000 74.922 > 65 71 As 0.25000000000000 0.64460502764133 0.62500000000000 74.922 > 65 72 As 0.75000000000000 0.64460502764133 0.62500000000000 74.922 > 65 73 As 0.25000000000000 0.35539497235867 0.37500000000000 74.922 > 73 74 As 0.75000000000000 0.35539497235867 0.37500000000000 74.922 > 73 75 As 0.25000000000000 0.85539497235867 0.37500000000000 74.922 > 73 76 As 0.75000000000000 0.85539497235867 0.37500000000000 74.922 > 73 77 As 0.25000000000000 0.35539497235867 0.87500000000000 74.922 > 73 78 As 0.75000000000000 0.35539497235867 0.87500000000000 74.922 > 73 79 As 0.25000000000000 0.85539497235867 0.87500000000000 74.922 > 73 80 As 0.75000000000000 0.85539497235867 0.87500000000000 74.922 > 73 81 As 0.00000000000000 0.39460502764133 0.12500000000000 74.922 > 65 82 As 0.50000000000000 0.39460502764133 0.12500000000000 74.922 > 65 83 As 0.00000000000000 0.89460502764133 0.12500000000000 74.922 > 65 84 As 0.50000000000000 0.89460502764133 0.12500000000000 74.922 > 65 85 As 0.00000000000000 0.39460502764133 0.62500000000000 74.922 > 65 86 As 0.50000000000000 0.39460502764133 0.62500000000000 74.922 > 65 87 As 0.00000000000000 0.89460502764133 0.62500000000000 74.922 > 65 88 As 0.50000000000000 0.89460502764133 0.62500000000000 74.922 > 65 89 As 0.00000000000000 0.10539497235867 0.37500000000000 74.922 > 73 90 As 0.50000000000000 0.10539497235867 0.37500000000000 74.922 > 73 91 As 0.00000000000000 0.60539497235867 0.37500000000000 74.922 > 73 92 As 0.50000000000000 0.60539497235867 0.37500000000000 74.922 > 73 93 As 0.00000000000000 0.10539497235867 0.87500000000000 74.922 > 73 94 As 0.50000000000000 0.10539497235867 0.87500000000000 74.922 > 73 95 As 0.00000000000000 0.60539497235867 0.87500000000000 74.922 > 73 96 As 0.50000000000000 0.60539497235867 0.87500000000000 74.922 > 73 97 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 97 98 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 97 99 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 97 100 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 97 101 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 97 102 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 97 103 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 97 104 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 97 105 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 105 106 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 105 107 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 105 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 105 109 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 105 110 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 105 111 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 105 112 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 105 113 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 97 114 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 97 115 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 97 116 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 97 118 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 97 119 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 97 120 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 97 121 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 105 122 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 105 123 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 105 124 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 105 125 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 105 126 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 105 127 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 105 128 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4653785 0.0000000 0.0000000 0.0000000 12.1790781 0.0000000 0.0000000 0.0000000 26.6107165 -------------------------- Born effective charges -------------------------- 1 Na 1.2039670 0.0462204 0.0000000 -0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 2 Na 1.2039670 0.0462204 0.0000000 -0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 3 Na 1.2039670 -0.0462204 0.0000000 0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 4 Na 1.2039670 -0.0462204 0.0000000 0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 5 As -1.9679906 0.0000000 0.0000000 0.0000000 -3.2167501 0.0000000 0.0000000 0.0000000 -4.0135691 6 As -1.9679906 0.0000000 0.0000000 0.0000000 -3.2167501 0.0000000 0.0000000 0.0000000 -4.0135691 7 Ag -0.4399434 0.0000000 0.0000000 0.0000000 0.8336963 0.4879838 0.0000000 2.2776848 1.3965620 8 Ag -0.4399434 0.0000000 0.0000000 0.0000000 0.8336963 -0.4879838 0.0000000 -2.2776848 1.3965620 ---------------------------------------------------------------------------- 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: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:53:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:53:58]------------------------- 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 4.369277700000000 -3.626562025000000 0.000000000000000 b 4.369277700000000 3.626562025000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.578797269999999 Atomic positions (fractional): 1 Na 0.96913437521616 0.67549870774415 0.75000000000000 22.990 2 Na 0.03086562478384 0.32450129225585 0.25000000000000 22.990 3 Na 0.32450129225585 0.03086562478384 0.75000000000000 22.990 4 Na 0.67549870774415 0.96913437521616 0.25000000000000 22.990 5 As 0.21078994471735 0.78921005528265 0.25000000000000 74.922 6 As 0.78921005528265 0.21078994471735 0.75000000000000 74.922 7 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.477110799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.506248100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.157594539999998 Atomic positions (fractional): 1 Na 0.41115827074008 0.42659108313200 0.37500000000000 22.990 > 1 2 Na 0.91115827074008 0.42659108313200 0.37500000000000 22.990 > 1 3 Na 0.41115827074008 0.92659108313200 0.37500000000000 22.990 > 1 4 Na 0.91115827074008 0.92659108313200 0.37500000000000 22.990 > 1 5 Na 0.41115827074008 0.42659108313200 0.87500000000000 22.990 > 1 6 Na 0.91115827074008 0.42659108313200 0.87500000000000 22.990 > 1 7 Na 0.41115827074008 0.92659108313200 0.87500000000000 22.990 > 1 8 Na 0.91115827074008 0.92659108313200 0.87500000000000 22.990 > 1 9 Na 0.08884172925992 0.07340891686800 0.12500000000000 22.990 > 9 10 Na 0.58884172925992 0.07340891686800 0.12500000000000 22.990 > 9 11 Na 0.08884172925992 0.57340891686800 0.12500000000000 22.990 > 9 12 Na 0.58884172925992 0.57340891686800 0.12500000000000 22.990 > 9 13 Na 0.08884172925992 0.07340891686800 0.62500000000000 22.990 > 9 14 Na 0.58884172925992 0.07340891686800 0.62500000000000 22.990 > 9 15 Na 0.08884172925992 0.57340891686800 0.62500000000000 22.990 > 9 16 Na 0.58884172925992 0.57340891686800 0.62500000000000 22.990 > 9 17 Na 0.08884172925992 0.42659108313200 0.37500000000000 22.990 > 17 18 Na 0.58884172925992 0.42659108313200 0.37500000000000 22.990 > 17 19 Na 0.08884172925992 0.92659108313200 0.37500000000000 22.990 > 17 20 Na 0.58884172925992 0.92659108313200 0.37500000000000 22.990 > 17 21 Na 0.08884172925992 0.42659108313200 0.87500000000000 22.990 > 17 22 Na 0.58884172925992 0.42659108313200 0.87500000000000 22.990 > 17 23 Na 0.08884172925992 0.92659108313200 0.87500000000000 22.990 > 17 24 Na 0.58884172925992 0.92659108313200 0.87500000000000 22.990 > 17 25 Na 0.41115827074008 0.07340891686800 0.12500000000000 22.990 > 25 26 Na 0.91115827074008 0.07340891686800 0.12500000000000 22.990 > 25 27 Na 0.41115827074008 0.57340891686800 0.12500000000000 22.990 > 25 28 Na 0.91115827074008 0.57340891686800 0.12500000000000 22.990 > 25 29 Na 0.41115827074008 0.07340891686800 0.62500000000000 22.990 > 25 30 Na 0.91115827074008 0.07340891686800 0.62500000000000 22.990 > 25 31 Na 0.41115827074008 0.57340891686800 0.62500000000000 22.990 > 25 32 Na 0.91115827074008 0.57340891686800 0.62500000000000 22.990 > 25 33 Na 0.16115827074008 0.17659108313200 0.37500000000000 22.990 > 1 34 Na 0.66115827074008 0.17659108313200 0.37500000000000 22.990 > 1 35 Na 0.16115827074008 0.67659108313200 0.37500000000000 22.990 > 1 36 Na 0.66115827074008 0.67659108313200 0.37500000000000 22.990 > 1 37 Na 0.16115827074008 0.17659108313200 0.87500000000000 22.990 > 1 38 Na 0.66115827074008 0.17659108313200 0.87500000000000 22.990 > 1 39 Na 0.16115827074008 0.67659108313200 0.87500000000000 22.990 > 1 40 Na 0.66115827074008 0.67659108313200 0.87500000000000 22.990 > 1 41 Na 0.33884172925992 0.32340891686800 0.12500000000000 22.990 > 9 42 Na 0.83884172925992 0.32340891686800 0.12500000000000 22.990 > 9 43 Na 0.33884172925992 0.82340891686800 0.12500000000000 22.990 > 9 44 Na 0.83884172925992 0.82340891686800 0.12500000000000 22.990 > 9 45 Na 0.33884172925992 0.32340891686800 0.62500000000000 22.990 > 9 46 Na 0.83884172925992 0.32340891686800 0.62500000000000 22.990 > 9 47 Na 0.33884172925992 0.82340891686800 0.62500000000000 22.990 > 9 48 Na 0.83884172925992 0.82340891686800 0.62500000000000 22.990 > 9 49 Na 0.33884172925992 0.17659108313200 0.37500000000000 22.990 > 17 50 Na 0.83884172925992 0.17659108313200 0.37500000000000 22.990 > 17 51 Na 0.33884172925992 0.67659108313200 0.37500000000000 22.990 > 17 52 Na 0.83884172925992 0.67659108313200 0.37500000000000 22.990 > 17 53 Na 0.33884172925992 0.17659108313200 0.87500000000000 22.990 > 17 54 Na 0.83884172925992 0.17659108313200 0.87500000000000 22.990 > 17 55 Na 0.33884172925992 0.67659108313200 0.87500000000000 22.990 > 17 56 Na 0.83884172925992 0.67659108313200 0.87500000000000 22.990 > 17 57 Na 0.16115827074008 0.32340891686800 0.12500000000000 22.990 > 25 58 Na 0.66115827074008 0.32340891686800 0.12500000000000 22.990 > 25 59 Na 0.16115827074008 0.82340891686800 0.12500000000000 22.990 > 25 60 Na 0.66115827074008 0.82340891686800 0.12500000000000 22.990 > 25 61 Na 0.16115827074008 0.32340891686800 0.62500000000000 22.990 > 25 62 Na 0.66115827074008 0.32340891686800 0.62500000000000 22.990 > 25 63 Na 0.16115827074008 0.82340891686800 0.62500000000000 22.990 > 25 64 Na 0.66115827074008 0.82340891686800 0.62500000000000 22.990 > 25 65 As 0.25000000000000 0.14460502764133 0.12500000000000 74.922 > 65 66 As 0.75000000000000 0.14460502764133 0.12500000000000 74.922 > 65 67 As 0.25000000000000 0.64460502764133 0.12500000000000 74.922 > 65 68 As 0.75000000000000 0.64460502764133 0.12500000000000 74.922 > 65 69 As 0.25000000000000 0.14460502764133 0.62500000000000 74.922 > 65 70 As 0.75000000000000 0.14460502764133 0.62500000000000 74.922 > 65 71 As 0.25000000000000 0.64460502764133 0.62500000000000 74.922 > 65 72 As 0.75000000000000 0.64460502764133 0.62500000000000 74.922 > 65 73 As 0.25000000000000 0.35539497235867 0.37500000000000 74.922 > 73 74 As 0.75000000000000 0.35539497235867 0.37500000000000 74.922 > 73 75 As 0.25000000000000 0.85539497235867 0.37500000000000 74.922 > 73 76 As 0.75000000000000 0.85539497235867 0.37500000000000 74.922 > 73 77 As 0.25000000000000 0.35539497235867 0.87500000000000 74.922 > 73 78 As 0.75000000000000 0.35539497235867 0.87500000000000 74.922 > 73 79 As 0.25000000000000 0.85539497235867 0.87500000000000 74.922 > 73 80 As 0.75000000000000 0.85539497235867 0.87500000000000 74.922 > 73 81 As 0.00000000000000 0.39460502764133 0.12500000000000 74.922 > 65 82 As 0.50000000000000 0.39460502764133 0.12500000000000 74.922 > 65 83 As 0.00000000000000 0.89460502764133 0.12500000000000 74.922 > 65 84 As 0.50000000000000 0.89460502764133 0.12500000000000 74.922 > 65 85 As 0.00000000000000 0.39460502764133 0.62500000000000 74.922 > 65 86 As 0.50000000000000 0.39460502764133 0.62500000000000 74.922 > 65 87 As 0.00000000000000 0.89460502764133 0.62500000000000 74.922 > 65 88 As 0.50000000000000 0.89460502764133 0.62500000000000 74.922 > 65 89 As 0.00000000000000 0.10539497235867 0.37500000000000 74.922 > 73 90 As 0.50000000000000 0.10539497235867 0.37500000000000 74.922 > 73 91 As 0.00000000000000 0.60539497235867 0.37500000000000 74.922 > 73 92 As 0.50000000000000 0.60539497235867 0.37500000000000 74.922 > 73 93 As 0.00000000000000 0.10539497235867 0.87500000000000 74.922 > 73 94 As 0.50000000000000 0.10539497235867 0.87500000000000 74.922 > 73 95 As 0.00000000000000 0.60539497235867 0.87500000000000 74.922 > 73 96 As 0.50000000000000 0.60539497235867 0.87500000000000 74.922 > 73 97 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 97 98 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 97 99 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 97 100 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 97 101 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 97 102 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 97 103 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 97 104 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 97 105 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 105 106 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 105 107 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 105 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 105 109 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 105 110 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 105 111 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 105 112 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 105 113 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 97 114 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 97 115 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 97 116 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 97 118 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 97 119 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 97 120 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 97 121 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 105 122 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 105 123 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 105 124 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 105 125 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 105 126 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 105 127 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 105 128 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4653785 0.0000000 0.0000000 0.0000000 12.1790781 0.0000000 0.0000000 0.0000000 26.6107165 -------------------------- Born effective charges -------------------------- 1 Na 1.2039670 0.0462204 0.0000000 -0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 2 Na 1.2039670 0.0462204 0.0000000 -0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 3 Na 1.2039670 -0.0462204 0.0000000 0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 4 Na 1.2039670 -0.0462204 0.0000000 0.1506043 1.1915269 0.0000000 0.0000000 0.0000000 1.3085035 5 As -1.9679906 0.0000000 0.0000000 0.0000000 -3.2167501 0.0000000 0.0000000 0.0000000 -4.0135691 6 As -1.9679906 0.0000000 0.0000000 0.0000000 -3.2167501 0.0000000 0.0000000 0.0000000 -4.0135691 7 Ag -0.4399434 0.0000000 0.0000000 0.0000000 0.8336963 0.4879838 0.0000000 2.2776848 1.3965620 8 Ag -0.4399434 0.0000000 0.0000000 0.0000000 0.8336963 -0.4879838 0.0000000 -2.2776848 1.3965620 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (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 9 ] 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: 0.74, Number of G-points: 307, Lambda: 0.31 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 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 1.885 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 7.435 ( 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 6.769 -22.576 0.000) 23.569 0.489 ( 21.217 -13.471 0.000) 25.132 0.693 ( 16.798 -29.592 0.000) 34.027 1.877 ( -0.084 0.934 0.000) 0.938 1.990 ( 0.509 -1.587 0.000) 1.666 2.393 ( 3.339 4.920 0.000) 5.946 2.626 ( 3.925 -9.837 0.000) 10.591 2.640 ( -2.235 0.022 0.000) 2.235 3.229 ( -0.433 10.995 0.000) 11.004 3.534 ( -3.103 1.648 0.000) 3.513 3.751 ( 1.401 -2.728 0.000) 3.067 3.817 ( -7.833 -1.113 0.000) 7.911 3.855 ( 0.851 -10.213 0.000) 10.249 3.927 ( -2.205 -0.552 0.000) 2.273 4.235 ( -3.877 -0.540 0.000) 3.914 4.571 ( -5.644 -5.185 0.000) 7.664 4.884 ( -0.463 2.813 0.000) 2.850 5.007 ( -9.231 2.514 0.000) 9.567 5.320 ( -3.007 -9.145 0.000) 9.626 5.478 ( 0.762 -0.984 0.000) 1.245 5.486 ( 15.862 17.060 0.000) 23.294 5.643 ( 14.533 1.644 0.000) 14.626 6.408 ( 1.701 3.777 0.000) 4.142 7.636 ( -10.797 -7.704 0.000) 13.264 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 5.602 -19.117 0.000) 19.921 0.940 ( 18.497 -12.005 0.000) 22.051 1.305 ( 13.361 -24.232 0.000) 27.671 1.857 ( -0.138 1.454 0.000) 1.460 2.031 ( 0.784 -2.611 0.000) 2.727 2.390 ( 5.440 3.068 0.000) 6.246 2.605 ( -3.664 -0.648 0.000) 3.721 2.853 ( 6.016 -10.713 0.000) 12.287 3.034 ( -0.025 13.242 0.000) 13.242 3.449 ( -4.558 2.525 0.000) 5.210 3.713 ( -3.982 3.959 0.000) 5.615 3.828 ( 1.852 -4.250 0.000) 4.636 3.916 ( -2.196 -2.234 0.000) 3.132 4.041 ( 1.180 -11.724 0.000) 11.783 4.191 ( -1.492 1.701 0.000) 2.263 4.578 ( -0.567 -0.393 0.000) 0.690 4.814 ( -0.733 5.182 0.000) 5.234 4.830 ( -9.515 3.808 0.000) 10.249 5.374 ( -2.903 3.237 0.000) 4.348 5.461 ( 4.685 -2.657 0.000) 5.385 5.509 ( 1.087 -1.328 0.000) 1.716 5.827 ( 10.004 -3.985 0.000) 10.768 6.345 ( 1.536 7.219 0.000) 7.381 7.609 ( -6.127 -2.926 0.000) 6.789 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 3.801 -13.245 0.000) 13.780 1.312 ( 13.756 -9.124 0.000) 16.507 1.745 ( 7.447 -15.232 0.000) 16.955 1.833 ( -0.126 1.294 0.000) 1.300 2.085 ( 0.807 -2.968 0.000) 3.076 2.424 ( 5.465 2.260 0.000) 5.914 2.575 ( -4.099 -2.047 0.000) 4.582 2.837 ( 0.783 12.602 0.000) 12.626 3.068 ( 3.387 -7.825 0.000) 8.527 3.369 ( -2.371 0.795 0.000) 2.501 3.624 ( -0.841 2.881 0.000) 3.001 3.914 ( 1.553 -3.736 0.000) 4.046 3.949 ( -1.384 -4.949 0.000) 5.139 4.143 ( 0.015 3.300 0.000) 3.300 4.234 ( 1.181 -11.301 0.000) 11.363 4.524 ( -5.516 3.737 0.000) 6.663 4.706 ( -2.281 0.863 0.000) 2.439 4.709 ( -0.867 7.158 0.000) 7.211 5.260 ( -2.431 5.701 0.000) 6.197 5.540 ( 0.896 -1.031 0.000) 1.366 5.575 ( 0.511 -6.647 0.000) 6.667 5.990 ( 6.158 -3.026 0.000) 6.861 6.237 ( 0.500 7.812 0.000) 7.828 7.574 ( -3.948 -1.119 0.000) 4.104 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 1.371 -4.816 0.000) 5.007 1.541 ( 5.529 -3.670 0.000) 6.636 1.818 ( -0.047 0.509 0.000) 0.511 1.957 ( 1.870 -5.100 0.000) 5.432 2.133 ( 0.458 -1.731 0.000) 1.791 2.444 ( 2.207 1.493 0.000) 2.665 2.569 ( -2.905 -2.923 0.000) 4.121 2.689 ( 1.434 7.556 0.000) 7.691 3.147 ( -0.651 -1.500 0.000) 1.635 3.381 ( 0.768 -1.770 0.000) 1.930 3.604 ( 0.858 0.518 0.000) 1.002 3.970 ( 0.605 -1.474 0.000) 1.593 4.020 ( -1.305 -5.725 0.000) 5.872 4.095 ( 1.587 4.216 0.000) 4.505 4.388 ( -3.969 3.165 0.000) 5.076 4.414 ( 1.083 -10.277 0.000) 10.334 4.574 ( -0.972 8.866 0.000) 8.919 4.704 ( 0.233 -0.522 0.000) 0.572 5.164 ( -1.495 2.669 0.000) 3.059 5.560 ( 0.341 -0.378 0.000) 0.509 5.661 ( 0.002 -3.529 0.000) 3.529 6.051 ( 1.724 1.602 0.000) 2.353 6.162 ( 0.397 1.563 0.000) 1.613 7.549 ( -1.435 -0.271 0.000) 1.461 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 14.822 0.000 0.000) 14.822 0.442 ( 16.898 0.000 0.000) 16.898 0.955 ( 33.982 0.000 0.000) 33.982 1.883 ( -0.214 -0.000 0.000) 0.214 1.986 ( 0.899 0.000 0.000) 0.899 2.545 ( 7.518 0.000 0.000) 7.518 2.569 ( 5.556 0.000 0.000) 5.556 2.597 ( -4.462 -0.000 0.000) 4.462 3.314 ( -1.297 -0.000 0.000) 1.297 3.446 ( -6.448 -0.000 0.000) 6.448 3.768 ( 1.003 0.000 0.000) 1.003 3.771 ( 3.674 0.000 0.000) 3.674 3.776 ( 3.241 0.000 0.000) 3.241 3.899 ( -3.222 -0.000 0.000) 3.222 4.198 ( 0.199 0.000 0.000) 0.199 4.488 ( 1.323 0.000 0.000) 1.323 4.888 ( -11.019 -0.000 0.000) 11.019 4.896 ( -0.884 -0.000 0.000) 0.884 5.156 ( -7.810 -0.000 0.000) 7.810 5.484 ( 1.450 0.000 0.000) 1.450 5.690 ( 9.175 0.000 0.000) 9.175 5.945 ( -0.839 -0.000 0.000) 0.839 6.492 ( 4.221 0.000 0.000) 4.221 7.415 ( -1.503 -0.000 0.000) 1.503 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 10.800 -13.254 0.000) 17.097 0.830 ( 12.179 -19.487 0.000) 22.980 1.380 ( 25.104 -4.806 0.000) 25.560 1.872 ( -0.340 0.873 0.000) 0.937 2.010 ( 0.963 -1.479 0.000) 1.764 2.534 ( -5.865 -0.661 0.000) 5.902 2.539 ( 6.326 5.668 0.000) 8.494 2.788 ( 8.228 -9.348 0.000) 12.453 3.211 ( -0.816 9.749 0.000) 9.783 3.378 ( -5.785 -0.528 0.000) 5.809 3.771 ( 1.234 4.527 0.000) 4.692 3.804 ( 2.257 -2.521 0.000) 3.384 3.858 ( -3.218 -1.129 0.000) 3.410 3.899 ( 2.674 -8.857 0.000) 9.252 4.184 ( -0.781 1.199 0.000) 1.431 4.562 ( 2.002 -3.727 0.000) 4.231 4.747 ( -8.980 1.344 0.000) 9.080 4.863 ( -1.049 2.675 0.000) 2.874 5.119 ( -10.310 -9.191 0.000) 13.812 5.511 ( 1.629 -0.666 0.000) 1.760 5.700 ( 5.213 11.145 0.000) 12.304 5.929 ( 5.832 -0.224 0.000) 5.837 6.489 ( 3.710 6.389 0.000) 7.388 7.454 ( -4.346 -6.156 0.000) 7.535 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 7.162 -13.476 0.000) 15.261 1.257 ( 9.479 -16.920 0.000) 19.394 1.704 ( 12.113 -5.778 0.000) 13.420 1.850 ( -0.397 1.279 0.000) 1.339 2.052 ( 0.757 -2.491 0.000) 2.603 2.477 ( -6.172 -2.149 0.000) 6.535 2.526 ( 1.465 3.184 0.000) 3.505 3.024 ( 8.240 -6.466 0.000) 10.474 3.034 ( -0.044 12.024 0.000) 12.024 3.318 ( -3.729 -0.115 0.000) 3.731 3.716 ( 2.330 4.117 0.000) 4.730 3.864 ( -0.609 -2.792 0.000) 2.857 3.882 ( 2.129 -3.567 0.000) 4.154 4.082 ( 1.930 -10.646 0.000) 10.820 4.162 ( -0.209 0.670 0.000) 0.702 4.547 ( -3.182 5.515 0.000) 6.367 4.679 ( -1.068 -1.827 0.000) 2.117 4.790 ( -1.008 5.024 0.000) 5.124 5.139 ( -10.036 -9.035 0.000) 13.504 5.541 ( 1.251 -0.706 0.000) 1.436 5.602 ( 3.525 7.009 0.000) 7.846 6.029 ( 4.394 -2.574 0.000) 5.092 6.399 ( 2.289 9.934 0.000) 10.195 7.479 ( -3.774 -4.290 0.000) 5.713 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 4.070 -8.561 0.000) 9.479 1.548 ( 6.010 -6.180 0.000) 8.621 1.827 ( -0.354 1.002 0.000) 1.063 1.863 ( -0.176 -6.153 0.000) 6.155 2.103 ( 0.598 -2.851 0.000) 2.913 2.450 ( -5.438 -4.303 0.000) 6.935 2.474 ( -3.365 1.704 0.000) 3.772 2.857 ( 0.689 11.068 0.000) 11.090 3.150 ( 3.438 -0.367 0.000) 3.458 3.321 ( 0.027 -3.021 0.000) 3.021 3.712 ( 4.774 3.038 0.000) 5.659 3.917 ( 0.183 -3.699 0.000) 3.703 3.954 ( 1.378 -2.412 0.000) 2.777 4.162 ( 2.280 1.270 0.000) 2.610 4.267 ( 1.334 -10.689 0.000) 10.772 4.417 ( -1.929 4.947 0.000) 5.310 4.685 ( -0.917 7.126 0.000) 7.184 4.702 ( 0.769 -0.806 0.000) 1.114 5.126 ( -5.706 -2.922 0.000) 6.411 5.560 ( 0.574 -0.278 0.000) 0.638 5.585 ( -0.352 -1.621 0.000) 1.658 6.098 ( 1.444 -1.268 0.000) 1.922 6.264 ( 1.687 9.998 0.000) 10.139 7.501 ( -1.560 -3.317 0.000) 3.665 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 1.118 -0.402 0.000) 1.188 1.541 ( -6.096 6.291 0.000) 8.760 1.814 ( -0.239 0.174 0.000) 0.296 1.934 ( -2.116 -4.329 0.000) 4.818 2.140 ( 0.050 -0.629 0.000) 0.631 2.403 ( -3.981 0.950 0.000) 4.093 2.486 ( -3.250 -8.086 0.000) 8.714 2.726 ( 1.268 7.324 0.000) 7.433 3.188 ( 2.651 -0.482 0.000) 2.695 3.333 ( -3.193 -0.086 0.000) 3.194 3.715 ( 5.932 6.052 0.000) 8.474 3.968 ( -2.257 -5.001 0.000) 5.487 3.982 ( 0.322 0.223 0.000) 0.392 4.136 ( 0.504 5.219 0.000) 5.243 4.422 ( 7.214 -1.972 0.000) 7.479 4.440 ( 0.916 -10.019 0.000) 10.061 4.550 ( -0.834 8.991 0.000) 9.029 4.715 ( 0.569 0.498 0.000) 0.757 5.116 ( -1.869 -2.990 0.000) 3.527 5.563 ( -0.078 0.367 0.000) 0.375 5.610 ( -4.014 -4.033 0.000) 5.690 6.098 ( 1.040 2.891 0.000) 3.072 6.166 ( 0.573 4.380 0.000) 4.417 7.544 ( 0.909 -2.808 0.000) 2.951 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -14.474 10.721 0.000) 18.012 1.303 ( -1.049 8.734 0.000) 8.797 1.817 ( -0.092 -0.815 0.000) 0.820 1.884 ( -2.244 8.447 0.000) 8.740 2.119 ( -0.583 2.412 0.000) 2.481 2.348 ( -3.652 0.010 0.000) 3.652 2.611 ( 0.228 -8.937 0.000) 8.940 2.673 ( 0.389 -0.038 0.000) 0.391 3.159 ( -1.860 8.034 0.000) 8.247 3.319 ( -1.090 -5.047 0.000) 5.164 3.695 ( 5.699 4.944 0.000) 7.545 3.955 ( -0.527 3.061 0.000) 3.106 4.011 ( -1.217 -1.262 0.000) 1.753 4.071 ( -0.858 -0.403 0.000) 0.948 4.390 ( -0.715 10.537 0.000) 10.561 4.578 ( 8.041 -1.277 0.000) 8.142 4.595 ( 0.614 -8.835 0.000) 8.856 4.722 ( 2.924 -1.271 0.000) 3.189 5.167 ( -1.175 -5.286 0.000) 5.415 5.548 ( -0.462 1.042 0.000) 1.140 5.581 ( -6.425 -0.845 0.000) 6.481 6.046 ( 1.401 7.359 0.000) 7.491 6.150 ( -0.361 -3.169 0.000) 3.189 7.606 ( 2.515 -2.245 0.000) 3.371 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -14.852 13.883 0.000) 20.331 1.086 ( -1.687 16.691 0.000) 16.776 1.611 ( -2.459 22.765 0.000) 22.898 1.834 ( 0.003 -1.484 0.000) 1.484 2.068 ( -0.427 3.066 0.000) 3.096 2.312 ( -2.494 -0.717 0.000) 2.595 2.648 ( 1.537 0.874 0.000) 1.768 2.822 ( -0.349 -13.849 0.000) 13.854 2.964 ( -3.204 11.289 0.000) 11.735 3.409 ( 0.816 -5.704 0.000) 5.762 3.733 ( 4.503 -1.365 0.000) 4.705 3.884 ( -0.701 4.827 0.000) 4.877 3.980 ( 1.387 2.889 0.000) 3.205 4.130 ( -1.129 -6.291 0.000) 6.392 4.212 ( -0.472 11.655 0.000) 11.664 4.605 ( 1.110 1.734 0.000) 2.059 4.725 ( 0.342 -7.255 0.000) 7.263 4.870 ( 7.772 -5.433 0.000) 9.483 5.221 ( -3.054 -4.618 0.000) 5.536 5.491 ( -6.187 1.351 0.000) 6.333 5.522 ( -0.447 1.547 0.000) 1.610 5.906 ( 0.196 11.578 0.000) 11.579 6.231 ( -0.073 -6.512 0.000) 6.512 7.671 ( 2.701 -1.704 0.000) 3.194 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -0.000 16.868 0.000) 16.868 0.770 ( -0.000 22.330 0.000) 22.330 1.156 ( -0.000 33.080 0.000) 33.080 1.858 ( 0.000 -1.520 0.000) 1.520 2.020 ( -0.000 2.682 0.000) 2.682 2.317 ( 0.000 -2.382 0.000) 2.382 2.653 ( -0.000 0.031 0.000) 0.031 2.765 ( -0.000 11.397 0.000) 11.397 3.035 ( 0.000 -13.783 0.000) 13.783 3.495 ( 0.000 -4.500 0.000) 4.500 3.802 ( -0.000 4.755 0.000) 4.755 3.819 ( 0.000 -4.577 0.000) 4.577 3.966 ( -0.000 0.970 0.000) 0.970 4.025 ( -0.000 12.048 0.000) 12.048 4.215 ( 0.000 -5.214 0.000) 5.214 4.613 ( 0.000 -2.154 0.000) 2.154 4.824 ( 0.000 -5.284 0.000) 5.284 5.010 ( 0.000 -4.846 0.000) 4.846 5.234 ( 0.000 -1.542 0.000) 1.542 5.413 ( -0.000 2.866 0.000) 2.866 5.494 ( -0.000 1.594 0.000) 1.594 5.714 ( -0.000 12.707 0.000) 12.707 6.326 ( 0.000 -5.795 0.000) 5.795 7.718 ( 0.000 -1.424 0.000) 1.424 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 12.277 0.000 0.000) 12.277 0.847 ( 14.696 0.000 0.000) 14.696 1.633 ( 18.192 0.000 0.000) 18.192 1.874 ( -0.520 -0.000 0.000) 0.520 2.011 ( 0.852 0.000 0.000) 0.852 2.443 ( -7.318 -0.000 0.000) 7.318 2.609 ( -5.142 -0.000 0.000) 5.142 2.867 ( 17.453 0.000 0.000) 17.453 3.278 ( -1.452 -0.000 0.000) 1.452 3.328 ( -2.239 -0.000 0.000) 2.239 3.773 ( -6.570 -0.000 0.000) 6.570 3.799 ( 1.284 0.000 0.000) 1.284 3.856 ( 4.335 0.000 0.000) 4.335 3.880 ( 4.519 0.000 0.000) 4.519 4.209 ( 0.574 0.000 0.000) 0.574 4.540 ( 2.806 0.000 0.000) 2.806 4.670 ( -5.230 -0.000 0.000) 5.230 4.869 ( -1.106 -0.000 0.000) 1.106 4.928 ( -8.930 -0.000 0.000) 8.930 5.528 ( 1.724 0.000 0.000) 1.724 5.867 ( 4.072 0.000 0.000) 4.072 5.927 ( -0.685 -0.000 0.000) 0.685 6.585 ( 2.429 0.000 0.000) 2.429 7.366 ( -2.151 -0.000 0.000) 2.151 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 9.684 -8.023 0.000) 12.575 1.135 ( 11.241 -13.328 0.000) 17.435 1.811 ( 9.185 0.306 0.000) 9.190 1.860 ( -0.598 0.776 0.000) 0.979 2.030 ( 0.513 -1.388 0.000) 1.480 2.358 ( -7.607 -1.643 0.000) 7.782 2.498 ( -9.822 0.236 0.000) 9.825 3.116 ( 15.617 -1.937 0.000) 15.737 3.189 ( -0.955 8.339 0.000) 8.393 3.292 ( -2.206 1.041 0.000) 2.439 3.698 ( -5.337 -1.450 0.000) 5.530 3.851 ( 1.377 -3.719 0.000) 3.965 3.921 ( 8.048 1.421 0.000) 8.173 3.981 ( 3.383 -5.961 0.000) 6.854 4.191 ( 1.290 2.077 0.000) 2.445 4.585 ( -3.333 4.192 0.000) 5.356 4.631 ( 2.333 -4.251 0.000) 4.849 4.836 ( -0.933 2.581 0.000) 2.744 4.886 ( -6.734 -7.588 0.000) 10.145 5.550 ( 1.316 -0.254 0.000) 1.340 5.768 ( 0.380 9.831 0.000) 9.839 6.004 ( 0.554 -4.839 0.000) 4.870 6.553 ( 0.959 6.351 0.000) 6.423 7.372 ( -2.287 -3.830 0.000) 4.460 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 6.315 -8.643 0.000) 10.704 1.476 ( 7.548 -13.718 0.000) 15.658 1.830 ( -1.799 3.638 0.000) 4.058 1.838 ( -0.544 1.079 0.000) 1.208 2.067 ( 0.449 -2.644 0.000) 2.682 2.308 ( -6.745 -3.920 0.000) 7.801 2.392 ( -8.284 -2.229 0.000) 8.579 3.030 ( -0.268 10.719 0.000) 10.722 3.196 ( -0.267 2.378 0.000) 2.393 3.326 ( 4.798 -1.300 0.000) 4.971 3.703 ( -0.481 -3.826 0.000) 3.856 3.927 ( 1.268 -3.544 0.000) 3.763 3.999 ( 8.531 3.566 0.000) 9.246 4.132 ( 1.846 -8.996 0.000) 9.183 4.207 ( 3.400 0.054 0.000) 3.400 4.478 ( -0.375 5.007 0.000) 5.021 4.690 ( 0.437 -1.959 0.000) 2.008 4.768 ( -0.709 5.001 0.000) 5.051 4.958 ( -3.879 -8.656 0.000) 9.486 5.566 ( 0.668 -0.075 0.000) 0.672 5.628 ( -1.353 7.064 0.000) 7.192 6.066 ( -0.657 -3.272 0.000) 3.338 6.437 ( 0.497 9.291 0.000) 9.305 7.417 ( -1.211 -4.927 0.000) 5.073 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 2.882 -4.253 0.000) 5.138 1.584 ( -5.089 8.568 0.000) 9.965 1.805 ( -0.224 -9.678 0.000) 9.680 1.817 ( -0.374 0.745 0.000) 0.834 2.119 ( 0.719 -2.526 0.000) 2.626 2.316 ( -4.701 -7.192 0.000) 8.592 2.347 ( -4.428 -1.642 0.000) 4.723 2.869 ( 0.242 9.786 0.000) 9.789 3.178 ( -0.243 -1.423 0.000) 1.443 3.343 ( -0.628 2.164 0.000) 2.253 3.778 ( 1.871 -4.052 0.000) 4.463 3.980 ( 0.686 -1.549 0.000) 1.694 3.997 ( 3.843 7.018 0.000) 8.002 4.209 ( 0.158 4.257 0.000) 4.260 4.296 ( 0.871 -10.020 0.000) 10.058 4.499 ( 8.538 -1.634 0.000) 8.693 4.666 ( -0.520 7.221 0.000) 7.240 4.721 ( 0.583 -1.078 0.000) 1.225 5.021 ( -2.726 -5.374 0.000) 6.026 5.530 ( -3.878 1.388 0.000) 4.119 5.569 ( 0.116 0.342 0.000) 0.361 6.088 ( -1.261 -1.423 0.000) 1.902 6.306 ( 1.276 8.697 0.000) 8.790 7.490 ( 0.318 -5.118 0.000) 5.128 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -7.893 13.420 0.000) 15.569 1.389 ( 0.440 2.727 0.000) 2.762 1.808 ( -0.150 -0.059 0.000) 0.161 1.919 ( 0.354 -2.332 0.000) 2.359 2.139 ( -0.047 0.611 0.000) 0.613 2.316 ( -2.180 0.082 0.000) 2.182 2.422 ( -1.428 -11.461 0.000) 11.549 2.748 ( 0.417 6.389 0.000) 6.403 3.231 ( 0.312 -4.878 0.000) 4.888 3.257 ( -1.649 6.789 0.000) 6.986 3.854 ( 4.139 2.179 0.000) 4.677 3.921 ( -1.557 0.494 0.000) 1.633 3.987 ( 0.077 1.270 0.000) 1.272 4.122 ( -0.687 5.332 0.000) 5.376 4.457 ( 0.345 -9.846 0.000) 9.853 4.535 ( -0.314 9.140 0.000) 9.146 4.660 ( 7.365 -1.751 0.000) 7.571 4.731 ( 0.938 -1.155 0.000) 1.488 5.075 ( -1.107 -5.101 0.000) 5.220 5.475 ( -4.971 -1.251 0.000) 5.126 5.559 ( -0.125 0.838 0.000) 0.848 6.093 ( -0.491 -1.439 0.000) 1.520 6.202 ( 1.277 7.500 0.000) 7.608 7.574 ( 0.925 -4.574 0.000) 4.666 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 15.556 0.000) 15.556 1.289 ( -0.000 10.376 0.000) 10.376 1.815 ( 0.000 -0.941 0.000) 0.941 1.859 ( -0.000 10.510 0.000) 10.510 2.110 ( -0.000 2.644 0.000) 2.644 2.297 ( -0.000 0.429 0.000) 0.429 2.608 ( 0.000 -13.406 0.000) 13.406 2.683 ( -0.000 2.729 0.000) 2.729 3.111 ( -0.000 10.155 0.000) 10.155 3.321 ( 0.000 -6.146 0.000) 6.146 3.787 ( -0.000 4.897 0.000) 4.897 3.947 ( -0.000 3.714 0.000) 3.714 4.004 ( 0.000 -7.846 0.000) 7.846 4.044 ( -0.000 4.135 0.000) 4.135 4.380 ( -0.000 10.657 0.000) 10.657 4.603 ( 0.000 -8.837 0.000) 8.837 4.654 ( -0.000 3.386 0.000) 3.386 4.837 ( 0.000 -6.060 0.000) 6.060 5.142 ( 0.000 -4.360 0.000) 4.360 5.449 ( 0.000 -0.217 0.000) 0.217 5.541 ( -0.000 1.304 0.000) 1.304 6.075 ( -0.000 8.760 0.000) 8.760 6.146 ( 0.000 -3.831 0.000) 3.831 7.645 ( 0.000 -3.520 0.000) 3.520 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 9.563 0.000 0.000) 9.563 1.173 ( 10.570 0.000 0.000) 10.570 1.858 ( -0.636 -0.000 0.000) 0.636 1.916 ( 5.756 0.000 0.000) 5.756 2.024 ( 0.074 0.000 0.000) 0.074 2.245 ( -7.740 -0.000 0.000) 7.740 2.334 ( -13.794 -0.000 0.000) 13.794 3.241 ( -1.384 -0.000 0.000) 1.384 3.267 ( -3.286 -0.000 0.000) 3.286 3.286 ( 9.502 0.000 0.000) 9.502 3.632 ( -0.503 -0.000 0.000) 0.503 3.828 ( 0.944 0.000 0.000) 0.944 3.984 ( 3.431 0.000 0.000) 3.431 4.052 ( 10.261 0.000 0.000) 10.261 4.221 ( 0.682 0.000 0.000) 0.682 4.610 ( -0.638 -0.000 0.000) 0.638 4.624 ( 2.945 0.000 0.000) 2.945 4.757 ( -3.251 -0.000 0.000) 3.251 4.846 ( -0.688 -0.000 0.000) 0.688 5.564 ( 1.027 0.000 0.000) 1.027 5.890 ( -1.880 -0.000 0.000) 1.880 5.905 ( -1.135 -0.000 0.000) 1.135 6.601 ( -0.975 -0.000 0.000) 0.975 7.318 ( -1.400 -0.000 0.000) 1.400 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 6.883 -4.990 0.000) 8.501 1.374 ( 6.966 -10.245 0.000) 12.389 1.845 ( -0.520 0.708 0.000) 0.878 1.898 ( -1.612 7.403 0.000) 7.576 2.035 ( -0.116 -1.820 0.000) 1.823 2.172 ( -6.300 -2.367 0.000) 6.730 2.221 ( -8.389 -5.458 0.000) 10.008 3.165 ( -0.835 7.245 0.000) 7.293 3.207 ( -2.765 1.915 0.000) 3.363 3.333 ( -1.609 -1.364 0.000) 2.109 3.697 ( 6.248 -1.187 0.000) 6.360 3.876 ( 0.631 -4.142 0.000) 4.190 4.055 ( 2.151 -4.319 0.000) 4.825 4.146 ( 5.154 2.284 0.000) 5.638 4.256 ( 5.939 -0.190 0.000) 5.942 4.558 ( 0.692 4.090 0.000) 4.148 4.657 ( -0.528 -1.978 0.000) 2.048 4.814 ( 0.665 -6.416 0.000) 6.450 4.819 ( -0.429 2.589 0.000) 2.624 5.574 ( 0.554 0.056 0.000) 0.557 5.732 ( -2.765 9.427 0.000) 9.824 5.983 ( -1.520 -5.757 0.000) 5.954 6.543 ( -1.289 5.079 0.000) 5.240 7.335 ( -0.762 -3.733 0.000) 3.810 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 2.932 -5.242 0.000) 6.006 1.619 ( 3.348 -10.650 0.000) 11.164 1.701 ( -5.123 8.995 0.000) 10.351 1.826 ( -0.286 0.954 0.000) 0.996 2.086 ( 1.361 -3.597 0.000) 3.846 2.158 ( -4.558 -4.987 0.000) 6.757 2.247 ( -2.708 -5.163 0.000) 5.830 3.023 ( -0.209 9.852 0.000) 9.854 3.162 ( -0.950 0.403 0.000) 1.031 3.330 ( -1.956 -1.515 0.000) 2.474 3.771 ( 3.059 -0.567 0.000) 3.111 3.947 ( 0.373 -3.726 0.000) 3.745 4.125 ( 0.671 4.449 0.000) 4.499 4.167 ( 0.759 -7.807 0.000) 7.844 4.301 ( 3.630 4.923 0.000) 6.117 4.563 ( 4.194 -1.572 0.000) 4.479 4.694 ( 0.197 -2.958 0.000) 2.964 4.756 ( -0.222 5.068 0.000) 5.073 4.908 ( -0.692 -5.611 0.000) 5.654 5.559 ( -2.809 7.674 0.000) 8.172 5.575 ( 0.153 0.298 0.000) 0.335 6.038 ( -0.828 -3.434 0.000) 3.533 6.434 ( -0.307 7.196 0.000) 7.202 7.405 ( -0.053 -5.778 0.000) 5.778 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.000 -2.247 0.000) 2.247 1.467 ( -0.000 13.329 0.000) 13.329 1.812 ( -0.000 0.633 0.000) 0.633 1.826 ( 0.000 -9.870 0.000) 9.870 2.135 ( 0.000 -1.201 0.000) 1.201 2.244 ( 0.000 -9.898 0.000) 9.898 2.287 ( 0.000 -2.205 0.000) 2.205 2.872 ( -0.000 9.280 0.000) 9.280 3.174 ( 0.000 -2.492 0.000) 2.492 3.318 ( -0.000 2.120 0.000) 2.120 3.812 ( 0.000 -3.133 0.000) 3.133 3.989 ( 0.000 -1.279 0.000) 1.279 4.038 ( -0.000 7.533 0.000) 7.533 4.216 ( -0.000 7.263 0.000) 7.263 4.308 ( 0.000 -9.713 0.000) 9.713 4.659 ( 0.000 -3.962 0.000) 3.962 4.659 ( -0.000 6.142 0.000) 6.142 4.725 ( 0.000 -0.313 0.000) 0.313 4.984 ( 0.000 -5.499 0.000) 5.499 5.454 ( -0.000 2.962 0.000) 2.962 5.569 ( -0.000 0.574 0.000) 0.574 6.069 ( 0.000 -1.454 0.000) 1.454 6.323 ( -0.000 7.258 0.000) 7.258 7.498 ( 0.000 -5.911 0.000) 5.911 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 4.500 0.000 0.000) 4.500 1.363 ( 3.995 0.000 0.000) 3.995 1.845 ( -0.296 -0.000 0.000) 0.296 1.991 ( 0.966 0.000 0.000) 0.966 2.009 ( -1.224 -0.000 0.000) 1.224 2.039 ( -7.172 -0.000 0.000) 7.172 2.093 ( -3.006 -0.000 0.000) 3.006 3.191 ( -1.926 -0.000 0.000) 1.926 3.213 ( -0.646 -0.000 0.000) 0.646 3.282 ( -2.849 -0.000 0.000) 2.849 3.773 ( 5.009 0.000 0.000) 5.009 3.845 ( 0.333 0.000 0.000) 0.333 4.046 ( 1.268 0.000 0.000) 1.268 4.187 ( 0.397 0.000 0.000) 0.397 4.363 ( 8.784 0.000 0.000) 8.784 4.572 ( -3.067 -0.000 0.000) 3.067 4.629 ( -0.825 -0.000 0.000) 0.825 4.797 ( 3.139 0.000 0.000) 3.139 4.835 ( -0.189 -0.000 0.000) 0.189 5.580 ( 0.283 0.000 0.000) 0.283 5.820 ( -2.310 -0.000 0.000) 2.310 5.873 ( -1.003 -0.000 0.000) 1.003 6.563 ( -1.264 -0.000 0.000) 1.264 7.297 ( -0.365 -0.000 0.000) 0.365 ======================= 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 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 -3.659 0.000) 3.659 1.466 ( 0.000 -9.408 0.000) 9.408 1.837 ( -0.000 1.885 0.000) 1.885 1.838 ( -0.000 9.686 0.000) 9.686 2.029 ( 0.000 -3.805 0.000) 3.805 2.085 ( 0.000 -1.195 0.000) 1.195 2.129 ( 0.000 -7.823 0.000) 7.823 3.153 ( -0.000 6.821 0.000) 6.821 3.168 ( -0.000 1.083 0.000) 1.083 3.282 ( 0.000 -2.176 0.000) 2.176 3.800 ( -0.000 0.621 0.000) 0.621 3.884 ( 0.000 -4.168 0.000) 4.168 4.083 ( 0.000 -3.844 0.000) 3.844 4.173 ( -0.000 2.022 0.000) 2.022 4.407 ( -0.000 3.588 0.000) 3.588 4.552 ( 0.000 -1.652 0.000) 1.652 4.647 ( 0.000 -2.787 0.000) 2.787 4.814 ( -0.000 2.613 0.000) 2.613 4.843 ( 0.000 -2.952 0.000) 2.952 5.580 ( -0.000 0.168 0.000) 0.168 5.681 ( -0.000 9.954 0.000) 9.954 5.959 ( 0.000 -6.209 0.000) 6.209 6.520 ( -0.000 4.322 0.000) 4.322 7.326 ( 0.000 -3.945 0.000) 3.945 ======================= Grid point 83 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.000 0.000 14.431) 14.431 0.463 ( 0.000 0.000 22.848) 22.848 0.805 ( 0.000 0.000 39.627) 39.627 1.846 ( 0.000 0.000 -3.908) 3.908 2.013 ( 0.000 0.000 2.686) 2.686 2.452 ( 0.000 0.000 -0.292) 0.292 2.476 ( 0.000 0.000 -0.232) 0.232 3.127 ( 0.000 0.000 6.529) 6.529 3.209 ( 0.000 0.000 -8.815) 8.815 3.604 ( 0.000 0.000 -3.706) 3.706 3.656 ( 0.000 0.000 -8.834) 8.834 3.681 ( 0.000 0.000 7.994) 7.994 3.865 ( 0.000 0.000 7.453) 7.453 3.914 ( 0.000 0.000 -2.489) 2.489 4.195 ( 0.000 0.000 0.573) 0.573 4.319 ( 0.000 0.000 1.392) 1.392 4.851 ( 0.000 0.000 -5.524) 5.524 5.128 ( 0.000 0.000 3.011) 3.011 5.263 ( 0.000 0.000 -0.233) 0.233 5.271 ( 0.000 0.000 2.038) 2.038 5.523 ( 0.000 0.000 1.132) 1.132 5.894 ( 0.000 0.000 -6.281) 6.281 6.499 ( 0.000 0.000 6.521) 6.521 7.412 ( 0.000 0.000 -2.244) 2.244 ======================= Grid point 84 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 11.457 -8.584 12.600) 19.071 0.619 ( 19.830 -9.780 9.477) 24.056 1.043 ( 5.119 -20.979 28.522) 35.775 1.845 ( 0.258 0.402 -3.272) 3.307 2.021 ( 0.316 -0.882 2.451) 2.624 2.390 ( 3.300 5.119 -0.329) 6.100 2.618 ( 3.800 -9.285 -0.846) 10.068 2.937 ( -6.458 10.124 15.274) 19.430 3.136 ( 0.274 8.501 -7.002) 11.017 3.545 ( -6.030 0.790 -1.440) 6.250 3.655 ( 2.966 1.682 -3.277) 4.729 3.787 ( 1.978 -7.413 -3.228) 8.324 3.867 ( -1.779 2.474 -1.902) 3.592 3.921 ( -0.643 -5.182 3.804) 6.460 4.245 ( -4.520 -2.108 0.708) 5.037 4.423 ( 6.573 -7.811 -4.180) 11.031 4.818 ( -2.482 2.197 -5.765) 6.650 5.050 ( -6.661 2.812 3.624) 8.088 5.202 ( -6.240 -2.881 -0.229) 6.877 5.347 ( 3.789 -1.900 -1.136) 4.388 5.618 ( 6.539 -4.833 0.791) 8.169 5.868 ( 7.788 9.473 1.343) 12.337 6.431 ( -1.468 5.149 5.695) 7.817 7.476 ( -1.934 -6.662 -6.590) 9.568 ======================= Grid point 85 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 7.283 -16.163 4.568) 18.307 1.032 ( 19.608 -8.772 6.043) 22.314 1.447 ( 7.489 -18.545 14.199) 24.528 1.839 ( 0.218 0.742 -1.871) 2.025 2.049 ( 0.701 -1.841 1.287) 2.353 2.383 ( 5.528 3.432 -0.634) 6.537 2.757 ( -5.292 3.569 12.399) 13.946 2.831 ( 5.882 -8.776 -2.068) 10.766 2.993 ( 0.606 9.706 -3.087) 10.203 3.454 ( -5.824 0.896 0.359) 5.903 3.651 ( 1.856 2.982 -2.695) 4.428 3.803 ( -2.144 1.379 -3.107) 4.019 3.941 ( 1.847 -8.180 -6.985) 10.914 3.994 ( -0.930 -5.717 4.897) 7.585 4.211 ( -2.275 -0.454 0.562) 2.387 4.558 ( 1.862 -1.816 -2.276) 3.457 4.726 ( -4.433 3.164 -4.738) 7.219 4.916 ( -5.323 4.209 4.291) 8.029 5.185 ( -4.107 -2.428 -4.416) 6.501 5.433 ( 1.719 -4.847 -2.817) 5.864 5.740 ( 1.421 0.180 6.116) 6.282 5.863 ( 11.459 3.029 3.425) 12.338 6.334 ( -0.673 6.040 1.789) 6.335 7.519 ( -3.582 -3.688 -6.725) 8.465 ======================= Grid point 86 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 5.277 -14.941 2.367) 16.021 1.360 ( 12.633 -6.555 5.123) 15.126 1.746 ( 5.496 -8.990 2.104) 10.745 1.829 ( 0.053 0.632 -0.566) 0.850 2.088 ( 0.699 -1.809 -0.504) 2.003 2.413 ( 5.742 2.508 -0.735) 6.309 2.671 ( -5.079 -0.733 8.769) 10.160 2.828 ( 2.345 10.617 -0.572) 10.888 3.048 ( 2.530 -7.598 -1.940) 8.240 3.390 ( -2.701 -0.581 2.496) 3.724 3.622 ( 0.728 2.125 -0.162) 2.252 3.789 ( -0.494 -1.804 -6.718) 6.974 4.050 ( 1.943 -2.189 -4.414) 5.296 4.068 ( -1.498 -4.926 2.847) 5.883 4.233 ( -0.188 -5.327 -1.254) 5.476 4.508 ( -4.138 4.529 -2.228) 6.527 4.676 ( 0.429 -0.005 -1.539) 1.597 4.787 ( -3.559 5.445 5.477) 8.504 5.153 ( -3.013 0.610 -4.651) 5.576 5.530 ( -0.075 -5.869 -4.586) 7.448 5.709 ( 1.760 3.673 10.239) 11.019 5.994 ( 6.756 -1.819 0.320) 7.004 6.229 ( -0.741 5.808 0.863) 5.919 7.511 ( -3.184 -1.397 -5.702) 6.679 ======================= Grid point 87 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 2.141 -7.783 7.301) 10.885 1.531 ( 4.242 -1.386 0.573) 4.499 1.819 ( 0.069 0.351 0.032) 0.359 1.874 ( 1.891 -2.015 -5.923) 6.536 2.111 ( 0.212 -0.400 -2.259) 2.304 2.442 ( 2.819 1.028 0.197) 3.007 2.647 ( -4.076 -3.802 6.334) 8.437 2.712 ( 2.439 7.772 2.435) 8.502 3.126 ( -0.737 -1.979 -1.886) 2.831 3.406 ( 0.707 -1.514 2.558) 3.055 3.618 ( 0.657 0.046 0.887) 1.104 3.825 ( 0.310 -1.919 -9.287) 9.488 4.075 ( 2.576 1.520 -1.206) 3.225 4.097 ( -2.720 -2.556 2.970) 4.770 4.312 ( -1.728 -2.873 -3.933) 5.168 4.428 ( 0.784 0.171 -3.782) 3.866 4.662 ( -2.229 3.983 5.827) 7.401 4.693 ( 0.472 0.074 1.693) 1.759 5.106 ( -1.413 1.052 -3.149) 3.608 5.594 ( -0.670 -2.653 -5.621) 6.251 5.694 ( 1.236 0.996 9.463) 9.595 6.048 ( 1.590 1.441 -0.227) 2.158 6.172 ( 0.185 0.805 1.625) 1.823 7.494 ( -1.272 -0.315 -5.324) 5.482 ======================= Grid point 93 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 11.468 0.000 16.257) 19.895 0.832 ( 12.950 0.000 23.328) 26.682 1.030 ( 25.021 0.000 14.030) 28.686 1.852 ( 0.326 0.000 -3.063) 3.081 2.019 ( 0.586 0.000 2.698) 2.760 2.540 ( 7.288 0.000 -0.458) 7.303 2.567 ( 5.638 0.000 -0.374) 5.650 2.890 ( -12.559 -0.000 15.215) 19.728 3.213 ( 0.306 0.000 -7.590) 7.597 3.464 ( -6.665 -0.000 0.577) 6.690 3.679 ( 1.275 0.000 -8.064) 8.164 3.787 ( 4.359 0.000 3.438) 5.551 3.862 ( -3.327 -0.000 -2.826) 4.365 3.872 ( 0.579 0.000 5.924) 5.953 4.196 ( 0.157 0.000 0.430) 0.458 4.433 ( 5.065 0.000 -2.872) 5.823 4.786 ( -5.551 -0.000 -6.389) 8.464 4.986 ( -5.797 -0.000 4.965) 7.633 5.083 ( -7.113 -0.000 -1.102) 7.198 5.367 ( 1.891 0.000 -4.043) 4.463 5.693 ( 8.827 0.000 0.297) 8.832 6.065 ( 7.630 0.000 -0.868) 7.679 6.447 ( -1.702 -0.000 3.330) 3.740 7.391 ( -1.588 -0.000 -2.373) 2.855 ======================= Grid point 94 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 11.217 -5.444 11.157) 16.732 1.089 ( 10.022 -12.115 19.773) 25.262 1.413 ( 21.005 -6.925 5.298) 22.743 1.851 ( 0.114 0.502 -2.115) 2.177 2.037 ( 0.872 -1.017 2.192) 2.569 2.539 ( 6.855 5.777 -0.098) 8.966 2.708 ( -9.299 1.669 12.534) 15.695 2.781 ( 7.573 -7.942 -0.027) 10.974 3.148 ( 0.555 8.150 -5.248) 9.709 3.383 ( -5.298 0.336 0.542) 5.336 3.715 ( 1.879 -0.161 -6.155) 6.437 3.793 ( -3.657 1.756 -2.552) 4.793 3.860 ( 3.007 -4.165 -0.021) 5.137 3.915 ( 0.473 -3.876 4.198) 5.733 4.183 ( -0.924 0.861 -0.073) 1.266 4.548 ( 3.576 -4.690 -2.176) 6.286 4.693 ( -5.980 1.328 -4.574) 7.645 4.907 ( -3.812 2.459 3.405) 5.672 5.039 ( -6.545 -5.367 -2.294) 8.770 5.396 ( 1.067 -1.289 -5.262) 5.522 5.792 ( 5.588 0.634 2.028) 5.979 6.071 ( 4.776 6.058 8.410) 11.412 6.415 ( 1.317 4.137 -3.265) 5.433 7.407 ( -2.969 -4.291 -3.881) 6.503 ======================= Grid point 95 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 8.582 -11.346 5.211) 15.151 1.384 ( 8.525 -9.649 11.296) 17.128 1.715 ( 9.759 -6.024 2.241) 11.685 1.840 ( -0.175 0.821 -1.037) 1.334 2.070 ( 0.799 -1.724 1.022) 2.158 2.532 ( 2.772 3.778 0.704) 4.739 2.582 ( -7.769 -0.323 9.480) 12.261 2.982 ( 2.031 0.253 -2.314) 3.090 3.027 ( 6.280 4.121 -1.766) 7.716 3.328 ( -3.079 -0.552 1.340) 3.403 3.710 ( 1.986 3.209 -1.378) 4.017 3.753 ( -0.510 -1.277 -6.512) 6.656 3.975 ( 0.167 -4.849 3.954) 6.259 4.004 ( 2.657 -6.442 -4.094) 8.082 4.176 ( -0.087 -1.548 -0.024) 1.550 4.544 ( -2.106 4.709 -2.121) 5.577 4.676 ( 0.699 -2.001 -0.857) 2.286 4.812 ( -3.583 3.835 2.478) 5.804 5.060 ( -4.964 -5.994 -3.167) 8.403 5.433 ( -0.522 -3.177 -5.470) 6.347 5.790 ( 1.311 4.405 8.672) 9.815 6.081 ( 4.576 0.662 5.392) 7.103 6.340 ( 1.396 7.852 -4.441) 9.128 7.429 ( -2.995 -3.703 -4.540) 6.580 ======================= Grid point 96 (34/125) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 5.539 -10.016 5.031) 12.502 1.567 ( 4.692 -2.172 3.827) 6.433 1.821 ( -1.086 0.093 -0.915) 1.423 1.843 ( 0.532 -2.373 -0.562) 2.496 2.102 ( 0.352 -1.281 -0.919) 1.616 2.488 ( -2.247 2.647 1.419) 3.751 2.519 ( -6.319 -3.717 6.583) 9.853 2.859 ( 0.616 8.708 0.516) 8.745 3.136 ( 5.136 -0.461 -1.350) 5.331 3.332 ( -1.632 -3.111 1.295) 3.745 3.710 ( 3.826 1.756 -0.539) 4.244 3.794 ( 1.804 -2.008 -8.785) 9.190 4.016 ( -1.956 -2.071 3.160) 4.254 4.119 ( 3.926 -2.283 -2.686) 5.277 4.242 ( 1.622 -5.060 -1.520) 5.527 4.464 ( 0.479 2.721 -0.565) 2.820 4.680 ( -2.573 2.631 -0.795) 3.765 4.721 ( 0.240 2.059 3.930) 4.443 5.076 ( -2.488 -2.303 -2.516) 4.221 5.482 ( -2.498 -5.554 -5.345) 8.103 5.731 ( -0.493 3.293 9.431) 10.001 6.126 ( 2.300 0.158 2.857) 3.671 6.228 ( 1.082 7.849 -2.871) 8.427 7.452 ( -1.245 -2.960 -4.784) 5.761 ======================= Grid point 97 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 1.085 -1.290 8.988) 9.145 1.538 ( -4.090 6.677 0.950) 7.887 1.809 ( -0.816 -0.549 -2.116) 2.333 1.850 ( -2.183 -0.875 -4.885) 5.421 2.113 ( -0.078 0.034 -2.416) 2.418 2.405 ( -4.549 1.677 0.761) 4.908 2.542 ( -4.078 -7.533 4.272) 9.572 2.765 ( 2.230 5.589 3.701) 7.065 3.192 ( 4.370 1.010 -0.085) 4.486 3.334 ( -4.449 -2.038 0.632) 4.934 3.726 ( 5.425 4.828 0.820) 7.309 3.832 ( 0.289 -0.635 -9.850) 9.874 3.997 ( -3.653 -1.341 0.814) 3.975 4.172 ( 3.013 1.667 1.628) 3.809 4.348 ( 5.139 -3.816 -2.623) 6.918 4.454 ( 0.372 3.278 -6.243) 7.061 4.624 ( 0.371 -2.209 7.728) 8.046 4.712 ( 0.814 1.702 0.944) 2.110 5.089 ( -0.012 -2.259 -1.590) 2.763 5.529 ( -4.035 -5.561 -5.358) 8.713 5.676 ( -2.357 1.754 7.211) 7.787 6.113 ( 2.987 5.492 0.709) 6.292 6.161 ( -0.957 0.965 0.912) 1.637 7.492 ( 0.956 -2.449 -5.108) 5.745 ======================= Grid point 98 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -12.527 10.621 2.026) 16.548 1.395 ( -1.835 10.866 7.496) 13.328 1.799 ( -1.109 2.678 -3.832) 4.805 1.824 ( -0.698 0.757 -0.857) 1.340 2.103 ( -0.356 0.968 -1.920) 2.179 2.334 ( -4.033 0.222 -0.717) 4.103 2.636 ( -2.567 -10.072 0.808) 10.425 2.741 ( 2.790 2.084 7.348) 8.132 3.143 ( -1.791 8.033 -1.750) 8.415 3.357 ( 0.002 -5.496 3.720) 6.636 3.692 ( 3.970 6.747 0.807) 7.870 3.818 ( -0.141 1.677 -8.380) 8.548 4.001 ( -2.581 -4.026 -3.095) 5.697 4.153 ( 1.286 3.788 4.196) 5.798 4.335 ( -0.471 7.805 -4.979) 9.270 4.508 ( 5.361 -4.623 -2.810) 7.616 4.688 ( 0.248 1.668 0.331) 1.718 4.744 ( 4.868 -6.390 5.937) 9.988 5.145 ( 1.312 -3.415 -1.143) 3.833 5.530 ( -5.710 -1.688 -5.231) 7.926 5.625 ( -3.427 -0.887 6.120) 7.070 6.044 ( 0.962 7.757 -0.520) 7.834 6.169 ( 0.241 -3.199 3.217) 4.543 7.545 ( 2.237 -1.575 -5.725) 6.345 ======================= Grid point 99 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -13.009 13.411 4.672) 19.260 1.138 ( -2.328 18.211 3.782) 18.745 1.652 ( -1.698 13.679 5.884) 14.987 1.825 ( -0.161 -0.688 -1.093) 1.301 2.073 ( -0.364 2.091 -0.129) 2.127 2.298 ( -2.559 -1.068 -1.070) 2.972 2.762 ( 1.536 -2.665 6.719) 7.390 2.775 ( -0.908 -8.191 0.199) 8.243 2.968 ( -2.502 8.787 -0.178) 9.138 3.458 ( 1.884 -5.322 4.065) 6.957 3.642 ( 0.855 3.438 -4.075) 5.400 3.808 ( 0.739 -0.215 -4.910) 4.970 4.012 ( -0.756 1.750 -7.901) 8.128 4.095 ( 0.688 5.323 4.358) 6.914 4.238 ( 0.141 2.661 0.494) 2.710 4.576 ( 0.415 1.567 -2.696) 3.146 4.716 ( 2.200 -3.720 -1.439) 4.555 4.909 ( 5.624 -5.861 3.419) 8.813 5.211 ( 1.410 -2.588 0.189) 2.953 5.446 ( -5.105 2.363 -2.670) 6.227 5.622 ( -4.322 -4.605 4.874) 7.978 5.900 ( -0.266 11.096 -0.836) 11.130 6.250 ( 0.576 -5.824 3.718) 6.933 7.586 ( 1.945 0.175 -7.116) 7.379 ======================= Grid point 100 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.000 15.015 7.569) 16.815 0.814 ( -0.000 20.483 5.612) 21.238 1.359 ( -0.000 21.800 17.911) 28.215 1.835 ( 0.000 -0.659 -2.454) 2.541 2.039 ( -0.000 1.814 1.485) 2.344 2.309 ( 0.000 -2.794 -0.680) 2.876 2.742 ( -0.000 9.393 -2.309) 9.673 2.834 ( 0.000 -6.221 14.182) 15.486 2.983 ( 0.000 -10.066 -3.816) 10.765 3.553 ( 0.000 -4.692 4.007) 6.170 3.611 ( -0.000 0.880 -7.339) 7.392 3.836 ( 0.000 -2.322 -3.247) 3.992 3.913 ( -0.000 8.844 -8.289) 12.121 4.016 ( -0.000 5.760 3.484) 6.732 4.259 ( 0.000 -3.066 2.296) 3.830 4.512 ( -0.000 6.583 -4.913) 8.215 4.792 ( 0.000 -3.359 -4.202) 5.380 5.037 ( 0.000 -5.034 2.698) 5.712 5.256 ( 0.000 -1.554 2.014) 2.544 5.359 ( -0.000 3.994 -1.052) 4.130 5.657 ( 0.000 -2.230 3.818) 4.422 5.733 ( -0.000 6.274 0.959) 6.347 6.348 ( 0.000 -6.278 4.710) 7.848 7.574 ( -0.000 3.485 -9.011) 9.661 ======================= Grid point 103 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 12.627 0.000 10.065) 16.148 1.071 ( 8.765 0.000 26.840) 28.235 1.626 ( 16.891 0.000 0.156) 16.892 1.855 ( -0.136 -0.000 -1.807) 1.812 2.040 ( 0.912 0.000 2.493) 2.654 2.590 ( -10.374 -0.000 11.528) 15.508 2.625 ( -3.772 -0.000 1.455) 4.043 2.858 ( 16.477 0.000 -0.614) 16.488 3.221 ( 0.213 0.000 -4.959) 4.963 3.342 ( -2.322 -0.000 0.961) 2.513 3.712 ( 1.242 0.000 -7.698) 7.797 3.744 ( -5.828 -0.000 -2.339) 6.280 3.883 ( 3.783 0.000 1.151) 3.954 3.906 ( 2.616 0.000 3.556) 4.414 4.202 ( 0.180 0.000 -0.330) 0.376 4.535 ( 3.509 0.000 -1.542) 3.833 4.640 ( -3.887 -0.000 -3.595) 5.294 4.897 ( -2.204 -0.000 2.976) 3.703 4.905 ( -6.634 -0.000 -0.030) 6.634 5.408 ( 1.594 0.000 -7.154) 7.329 5.866 ( 4.032 0.000 -0.101) 4.034 6.128 ( -1.395 -0.000 12.972) 13.047 6.482 ( 2.870 0.000 -7.953) 8.455 7.340 ( -2.189 -0.000 -2.555) 3.364 ======================= Grid point 104 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 10.566 -2.061 9.982) 14.681 1.308 ( 7.837 -11.686 17.883) 22.755 1.796 ( 8.382 -0.114 -0.869) 8.428 1.847 ( -0.336 0.515 -1.203) 1.351 2.058 ( 0.730 -0.946 2.169) 2.477 2.463 ( -9.318 -0.454 9.406) 13.248 2.531 ( -8.273 0.409 3.224) 8.888 3.075 ( 12.035 1.144 -3.241) 12.516 3.173 ( 2.902 5.015 -2.004) 6.131 3.307 ( -1.857 1.051 1.332) 2.515 3.676 ( -4.667 -1.241 -2.163) 5.291 3.758 ( 1.471 -2.707 -7.724) 8.316 3.948 ( 1.783 -2.694 -0.286) 3.243 3.979 ( 7.655 -2.048 2.576) 8.332 4.185 ( 0.922 1.255 -0.583) 1.662 4.580 ( -1.980 2.991 -1.636) 3.942 4.633 ( 2.745 -4.667 -1.733) 5.685 4.811 ( -3.993 2.017 0.633) 4.518 4.910 ( -2.948 -4.905 2.239) 6.145 5.424 ( 1.032 0.360 -7.835) 7.911 5.866 ( 0.111 3.811 3.596) 5.241 6.105 ( -0.800 -0.351 10.191) 10.228 6.469 ( 1.584 5.221 -7.436) 9.223 7.340 ( -2.059 -3.157 -3.090) 4.874 ======================= Grid point 105 (41/125) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 7.803 -6.951 7.172) 12.675 1.555 ( 5.358 -8.208 9.273) 13.493 1.807 ( -2.114 2.562 -1.073) 3.490 1.845 ( 0.301 1.050 0.056) 1.094 2.085 ( 0.513 -1.455 0.895) 1.783 2.379 ( -7.654 -2.720 7.124) 10.804 2.432 ( -7.749 -1.375 3.897) 8.782 3.009 ( 1.111 9.451 -1.698) 9.667 3.205 ( 1.657 2.139 0.846) 2.835 3.311 ( 2.491 -0.907 -1.262) 2.936 3.685 ( -0.015 -3.577 -1.926) 4.063 3.819 ( 1.824 -2.062 -8.928) 9.343 4.000 ( 1.466 -0.909 -0.357) 1.761 4.134 ( 7.976 -3.545 1.327) 8.829 4.218 ( 3.016 -2.408 0.131) 3.862 4.513 ( 0.069 3.273 0.806) 3.371 4.687 ( -0.318 0.947 -4.655) 4.761 4.743 ( -1.038 1.217 3.603) 3.942 4.972 ( -2.121 -6.337 1.280) 6.804 5.422 ( -0.565 0.120 -7.968) 7.989 5.778 ( -2.183 4.787 7.514) 9.173 6.117 ( -0.630 -1.680 5.396) 5.686 6.378 ( 0.958 7.993 -5.297) 9.637 7.379 ( -0.975 -4.348 -3.739) 5.817 ======================= Grid point 106 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 3.893 -4.420 8.363) 10.229 1.596 ( -4.002 7.725 2.582) 9.075 1.762 ( -0.754 -4.049 -2.472) 4.803 1.829 ( -0.547 0.398 0.663) 0.947 2.109 ( 0.232 -0.663 -1.441) 1.604 2.339 ( -6.187 -2.485 3.320) 7.448 2.395 ( -3.751 -4.262 4.013) 6.952 2.889 ( 1.256 7.742 1.745) 8.035 3.209 ( 0.299 -2.089 3.002) 3.669 3.316 ( -0.363 2.285 -2.551) 3.444 3.759 ( 1.788 -3.912 -2.392) 4.922 3.853 ( 0.608 -0.059 -9.538) 9.558 3.995 ( 0.222 3.280 0.011) 3.288 4.237 ( 4.527 1.567 2.417) 5.366 4.325 ( 3.046 -5.964 1.115) 6.789 4.511 ( 3.016 0.989 -3.571) 4.778 4.632 ( 0.865 2.309 0.396) 2.497 4.744 ( 0.912 0.448 2.763) 2.944 5.030 ( -1.498 -4.451 0.621) 4.737 5.413 ( -3.005 -2.070 -7.184) 8.057 5.683 ( -2.795 3.298 6.508) 7.813 6.128 ( -0.956 -0.984 3.949) 4.181 6.271 ( 1.541 7.593 -2.998) 8.307 7.445 ( 0.435 -4.584 -4.351) 6.335 ======================= Grid point 107 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -6.826 12.612 2.953) 14.642 1.509 ( 0.417 4.097 11.014) 11.759 1.809 ( 0.648 -0.366 -2.984) 3.076 1.825 ( -0.258 -0.485 -4.711) 4.743 2.110 ( -0.045 0.391 -2.501) 2.532 2.297 ( -2.890 -0.093 -0.343) 2.911 2.463 ( -1.720 -8.571 2.951) 9.227 2.812 ( 1.104 4.230 5.436) 6.976 3.232 ( -2.167 5.124 -2.181) 5.976 3.280 ( 1.459 -3.946 4.258) 5.986 3.830 ( 1.304 -0.195 -7.249) 7.368 3.846 ( 2.021 2.202 -3.540) 4.633 3.916 ( -2.646 2.189 -0.485) 3.468 4.224 ( 1.339 3.770 4.803) 6.251 4.449 ( -0.029 6.974 -7.481) 10.228 4.462 ( 1.596 -6.986 -0.011) 7.166 4.721 ( 3.544 -1.807 5.312) 6.636 4.733 ( 2.435 -0.867 0.092) 2.587 5.089 ( -0.081 -4.823 1.130) 4.954 5.407 ( -4.361 -3.165 -6.038) 8.093 5.608 ( -2.006 2.268 4.062) 5.067 6.132 ( -0.531 -1.240 3.278) 3.545 6.182 ( 1.491 6.968 -0.922) 7.185 7.522 ( 0.912 -3.933 -5.054) 6.469 ======================= Grid point 108 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -0.000 14.800 4.683) 15.523 1.374 ( -0.000 13.156 6.561) 14.701 1.790 ( -0.000 5.476 -3.523) 6.511 1.815 ( 0.000 -0.369 -0.182) 0.412 2.098 ( -0.000 1.275 -1.720) 2.141 2.277 ( -0.000 0.153 -1.240) 1.249 2.602 ( 0.000 -10.584 -0.357) 10.590 2.779 ( -0.000 1.349 8.408) 8.515 3.098 ( -0.000 9.394 -1.451) 9.505 3.374 ( 0.000 -6.320 4.771) 7.918 3.747 ( -0.000 8.531 -1.520) 8.665 3.818 ( -0.000 1.002 -7.251) 7.319 3.965 ( 0.000 -5.649 -3.952) 6.894 4.171 ( -0.000 4.217 5.222) 6.712 4.326 ( -0.000 7.824 -4.818) 9.189 4.573 ( 0.000 -4.279 -2.459) 4.935 4.693 ( -0.000 0.775 2.536) 2.652 4.859 ( 0.000 -6.163 2.220) 6.550 5.163 ( 0.000 -4.376 1.803) 4.733 5.409 ( 0.000 -1.409 -4.231) 4.460 5.571 ( -0.000 0.488 2.842) 2.883 6.062 ( -0.000 9.223 -2.032) 9.444 6.176 ( 0.000 -3.881 4.715) 6.107 7.579 ( 0.000 -2.400 -6.026) 6.486 ======================= Grid point 113 (45/125) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 9.530 0.000 6.753) 11.680 1.283 ( 7.617 0.000 23.006) 24.234 1.845 ( -0.609 -0.000 -1.155) 1.305 1.890 ( 5.220 0.000 -1.885) 5.550 2.060 ( 0.585 0.000 2.794) 2.855 2.341 ( -8.830 -0.000 8.845) 12.498 2.389 ( -12.206 -0.000 5.184) 13.262 3.222 ( -0.154 -0.000 -2.141) 2.146 3.253 ( 9.349 0.000 -2.873) 9.780 3.287 ( -2.911 -0.000 1.761) 3.403 3.615 ( -1.008 -0.000 -2.179) 2.400 3.744 ( 1.076 0.000 -6.771) 6.856 3.951 ( 2.016 0.000 -2.018) 2.853 4.089 ( 10.635 0.000 2.775) 10.991 4.201 ( 0.031 0.000 -1.733) 1.734 4.602 ( -0.064 -0.000 -2.115) 2.116 4.635 ( 4.531 0.000 -0.614) 4.572 4.773 ( -3.259 -0.000 2.769) 4.277 4.849 ( -1.756 -0.000 1.081) 2.062 5.444 ( 1.091 0.000 -8.261) 8.333 5.891 ( -1.676 -0.000 0.120) 1.680 6.073 ( -2.389 -0.000 12.506) 12.732 6.519 ( -0.167 -0.000 -7.512) 7.514 7.293 ( -1.368 -0.000 -2.550) 2.893 ======================= Grid point 114 (46/125) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 7.171 -1.010 10.424) 12.692 1.479 ( 5.158 -9.178 13.371) 17.018 1.826 ( -1.213 1.733 -1.206) 2.435 1.890 ( -0.018 4.612 -0.785) 4.679 2.074 ( 0.691 -0.910 2.418) 2.674 2.248 ( -7.528 -1.531 8.041) 11.121 2.280 ( -8.092 -4.110 5.524) 10.625 3.155 ( 0.338 7.395 -1.274) 7.511 3.228 ( -2.404 2.007 2.083) 3.761 3.313 ( -1.002 -1.367 -1.875) 2.527 3.672 ( 5.025 -2.095 -3.380) 6.409 3.783 ( 0.478 -3.001 -7.160) 7.778 3.990 ( 1.315 -1.897 -3.423) 4.129 4.189 ( 1.726 -1.237 1.515) 2.608 4.259 ( 10.008 -0.748 0.534) 10.050 4.569 ( 0.254 3.046 -0.225) 3.065 4.701 ( 1.904 -1.064 0.063) 2.183 4.742 ( -0.685 1.273 0.106) 1.449 4.863 ( -1.185 -4.566 1.587) 4.977 5.441 ( 0.220 1.710 -8.672) 8.842 5.818 ( -3.048 4.617 3.823) 6.725 6.068 ( -1.614 -2.517 8.327) 8.847 6.475 ( -0.754 4.345 -6.172) 7.585 7.306 ( -0.682 -3.331 -2.819) 4.417 ======================= Grid point 115 (47/125) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 3.727 -4.356 9.692) 11.260 1.654 ( 2.195 -5.022 5.472) 7.745 1.702 ( -4.011 6.668 0.811) 7.824 1.837 ( -0.295 1.332 0.484) 1.448 2.101 ( 0.677 -1.017 0.198) 1.238 2.211 ( -4.479 -3.890 6.677) 8.932 2.289 ( -2.831 -4.827 3.886) 6.813 3.030 ( 0.433 8.950 0.432) 8.971 3.188 ( -0.874 0.095 2.358) 2.516 3.315 ( -1.375 -1.255 -1.349) 2.299 3.752 ( 3.269 -1.018 -2.562) 4.276 3.827 ( -0.770 -2.550 -9.609) 9.971 4.024 ( 0.377 -0.490 -4.111) 4.157 4.244 ( 0.387 -4.785 2.317) 5.330 4.365 ( 6.367 3.341 4.605) 8.538 4.549 ( 1.050 -0.245 -3.012) 3.199 4.695 ( 1.156 3.498 -3.538) 5.107 4.742 ( 0.439 -1.742 4.405) 4.758 4.930 ( -1.059 -5.373 1.263) 5.620 5.398 ( -1.093 2.766 -8.654) 9.150 5.709 ( -2.191 4.421 5.830) 7.638 6.093 ( -0.688 -2.202 5.275) 5.757 6.386 ( -0.084 6.128 -4.339) 7.510 7.370 ( 0.009 -5.240 -3.441) 6.268 ======================= Grid point 116 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -0.000 12.403 2.409) 12.635 1.525 ( 0.000 -2.291 11.492) 11.718 1.777 ( 0.000 -5.141 -3.422) 6.176 1.821 ( -0.000 0.716 0.533) 0.893 2.113 ( 0.000 -0.123 -2.032) 2.036 2.247 ( 0.000 -3.680 2.540) 4.471 2.345 ( 0.000 -5.269 4.048) 6.645 2.906 ( -0.000 7.234 2.870) 7.783 3.204 ( 0.000 -2.658 2.386) 3.572 3.306 ( -0.000 1.818 -0.701) 1.949 3.799 ( 0.000 -3.063 -1.337) 3.342 3.842 ( 0.000 -0.397 -11.191) 11.198 4.000 ( -0.000 4.335 -2.149) 4.839 4.308 ( -0.000 4.499 4.757) 6.548 4.354 ( 0.000 -6.195 3.822) 7.279 4.543 ( -0.000 4.120 -8.822) 9.737 4.697 ( 0.000 -2.799 1.702) 3.276 4.759 ( -0.000 0.585 3.111) 3.166 5.005 ( 0.000 -5.512 1.482) 5.708 5.358 ( -0.000 0.402 -7.380) 7.391 5.637 ( -0.000 3.176 4.626) 5.611 6.112 ( 0.000 -1.006 4.215) 4.333 6.292 ( -0.000 6.269 -2.604) 6.789 7.454 ( 0.000 -5.324 -4.224) 6.796 ======================= Grid point 123 (49/125) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 3.633 0.000 5.125) 6.282 1.437 ( 3.792 0.000 20.537) 20.884 1.828 ( -0.614 -0.000 -1.152) 1.305 1.947 ( 0.207 0.000 -1.906) 1.918 2.079 ( 1.198 0.000 2.910) 3.147 2.131 ( -6.096 -0.000 8.225) 10.238 2.162 ( -4.751 -0.000 7.943) 9.256 3.212 ( -1.018 -0.000 1.449) 1.771 3.221 ( -0.914 -0.000 0.882) 1.270 3.269 ( -2.374 -0.000 -1.218) 2.668 3.710 ( 2.982 0.000 -8.903) 9.389 3.775 ( 1.546 0.000 -2.789) 3.189 3.989 ( 0.861 0.000 -3.667) 3.767 4.181 ( -0.206 -0.000 -0.985) 1.006 4.392 ( 10.423 0.000 1.397) 10.516 4.574 ( -3.423 -0.000 -0.169) 3.427 4.696 ( -0.271 -0.000 5.252) 5.259 4.786 ( 3.185 0.000 -0.959) 3.326 4.806 ( -1.304 -0.000 -2.235) 2.587 5.460 ( 0.222 0.000 -8.463) 8.466 5.827 ( -2.096 -0.000 0.721) 2.217 6.020 ( -1.396 -0.000 10.798) 10.888 6.496 ( -0.924 -0.000 -6.120) 6.190 7.272 ( -0.344 -0.000 -2.470) 2.494 ======================= Grid point 124 (50/125) ======================= q-point: (-0.44 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -1.030 10.428) 10.478 1.548 ( 0.000 -7.798 11.702) 14.062 1.797 ( -0.000 4.642 -0.888) 4.726 1.876 ( -0.000 5.169 0.672) 5.212 2.096 ( 0.000 -0.527 0.875) 1.021 2.126 ( 0.000 -2.751 9.455) 9.847 2.181 ( 0.000 -6.129 5.192) 8.033 3.159 ( -0.000 6.913 0.098) 6.913 3.191 ( -0.000 1.116 2.211) 2.477 3.272 ( 0.000 -2.147 -0.771) 2.281 3.763 ( 0.000 -3.844 -10.531) 11.210 3.783 ( -0.000 0.499 -1.608) 1.684 4.007 ( 0.000 -1.456 -4.257) 4.499 4.193 ( 0.000 -1.919 0.177) 1.927 4.479 ( -0.000 3.208 5.795) 6.624 4.521 ( 0.000 -1.654 -3.631) 3.990 4.711 ( 0.000 -2.056 5.234) 5.623 4.756 ( -0.000 3.201 -3.866) 5.019 4.855 ( 0.000 -3.889 -0.023) 3.889 5.440 ( -0.000 2.673 -8.798) 9.195 5.767 ( -0.000 4.805 3.800) 6.126 6.044 ( 0.000 -3.268 7.733) 8.395 6.460 ( -0.000 3.696 -5.430) 6.568 7.299 ( 0.000 -3.595 -2.731) 4.514 ======================= Grid point 166 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 0.000 14.291) 14.291 0.902 ( 0.000 0.000 21.087) 21.087 1.556 ( 0.000 0.000 34.652) 34.652 1.735 ( 0.000 0.000 -7.072) 7.072 2.073 ( 0.000 0.000 3.530) 3.530 2.443 ( 0.000 0.000 -0.666) 0.666 2.461 ( 0.000 0.000 -1.432) 1.432 3.051 ( 0.000 0.000 -6.257) 6.257 3.312 ( 0.000 0.000 11.712) 11.712 3.446 ( 0.000 0.000 -11.404) 11.404 3.557 ( 0.000 0.000 -1.184) 1.184 3.837 ( 0.000 0.000 7.452) 7.452 3.846 ( 0.000 0.000 -4.120) 4.120 3.915 ( 0.000 0.000 -3.849) 3.849 4.287 ( 0.000 0.000 9.130) 9.130 4.328 ( 0.000 0.000 -0.734) 0.734 4.705 ( 0.000 0.000 -8.466) 8.466 5.205 ( 0.000 0.000 4.443) 4.443 5.253 ( 0.000 0.000 -0.980) 0.980 5.321 ( 0.000 0.000 2.720) 2.720 5.547 ( 0.000 0.000 1.051) 1.051 5.752 ( 0.000 0.000 -7.289) 7.289 6.652 ( 0.000 0.000 8.295) 8.295 7.348 ( 0.000 0.000 -4.174) 4.174 ======================= Grid point 167 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 17.968 -5.682 10.145) 21.402 0.936 ( 3.940 -2.344 18.570) 19.127 1.646 ( 2.254 -8.270 29.205) 30.437 1.750 ( 1.211 -0.736 -6.172) 6.332 2.074 ( 0.131 -0.075 3.489) 3.492 2.381 ( 3.210 5.040 -0.428) 5.990 2.589 ( 3.539 -7.832 -2.178) 8.866 3.011 ( 0.761 5.149 -4.714) 7.023 3.212 ( -6.037 5.694 12.777) 15.235 3.497 ( 1.997 -3.060 -9.839) 10.495 3.527 ( -3.341 0.093 0.114) 3.344 3.779 ( -1.496 4.376 -5.197) 6.957 3.848 ( 2.065 0.575 5.351) 5.765 3.966 ( -0.373 -4.954 -1.692) 5.248 4.281 ( -3.256 0.976 2.731) 4.361 4.394 ( 3.860 -5.668 0.961) 6.925 4.678 ( -2.658 0.858 -7.741) 8.230 5.135 ( -5.568 3.273 4.565) 7.909 5.237 ( -6.211 -2.578 2.296) 7.106 5.309 ( -0.422 -0.623 -2.734) 2.836 5.635 ( 6.244 -4.673 0.905) 7.852 5.799 ( 9.443 3.008 -5.072) 11.133 6.592 ( -2.344 5.093 9.115) 10.701 7.365 ( -1.192 -2.630 -5.449) 6.167 ======================= Grid point 168 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 7.707 -6.807 10.330) 14.576 1.155 ( 16.547 -7.846 6.925) 19.579 1.780 ( 1.394 -0.850 -3.950) 4.274 1.803 ( 2.779 -6.129 17.616) 18.858 2.079 ( 0.198 -0.211 3.575) 3.586 2.375 ( 5.614 3.387 0.132) 6.558 2.762 ( 6.167 -4.919 -3.907) 8.803 2.944 ( 0.709 3.339 -0.900) 3.530 3.040 ( -6.288 5.388 13.418) 15.768 3.493 ( -4.668 -2.683 4.381) 6.941 3.550 ( 0.830 -0.776 -8.851) 8.924 3.707 ( -1.177 2.540 -6.493) 7.071 3.877 ( 2.705 -1.114 1.654) 3.361 4.039 ( -0.920 -5.225 -1.575) 5.534 4.218 ( -2.636 1.197 0.741) 2.988 4.494 ( 0.182 -1.857 -3.426) 3.902 4.632 ( -2.155 0.064 -4.246) 4.762 5.005 ( -4.994 3.835 4.600) 7.798 5.184 ( -5.865 -0.998 2.168) 6.332 5.343 ( -0.031 -3.557 -6.025) 6.997 5.788 ( 4.624 -4.003 1.040) 6.204 5.879 ( 11.482 3.234 -1.415) 12.012 6.461 ( -3.552 6.371 9.507) 11.982 7.381 ( -2.424 -2.145 -7.215) 7.908 ======================= Grid point 169 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 5.352 -10.476 3.589) 12.299 1.461 ( 12.823 -6.326 3.961) 14.837 1.805 ( 0.781 -0.530 -1.825) 2.054 1.867 ( 1.237 1.476 6.397) 6.681 2.085 ( 0.142 -0.206 3.749) 3.757 2.413 ( 6.195 1.620 1.241) 6.522 2.808 ( 4.282 5.835 0.968) 7.302 2.896 ( -5.646 3.195 10.222) 12.107 3.002 ( 1.524 -6.131 -2.208) 6.693 3.473 ( -2.754 -0.620 4.188) 5.051 3.574 ( -0.977 -3.555 -5.357) 6.503 3.662 ( -0.790 1.825 -5.482) 5.831 3.958 ( 3.881 -3.342 -2.156) 5.557 4.093 ( -1.835 -3.944 -2.351) 4.945 4.199 ( 0.157 -0.882 -1.833) 2.041 4.443 ( -4.976 2.682 -3.044) 6.420 4.632 ( 0.551 -0.114 -2.592) 2.653 4.910 ( -2.342 2.385 6.254) 7.091 5.122 ( -3.640 1.110 0.139) 3.808 5.401 ( -0.592 -4.138 -7.498) 8.584 5.851 ( 4.587 1.936 4.208) 6.519 5.993 ( 6.468 -1.218 -0.501) 6.601 6.327 ( -3.314 4.759 8.687) 10.445 7.370 ( -2.572 -0.806 -8.240) 8.670 ======================= Grid point 170 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 2.910 -6.930 -1.669) 7.699 1.656 ( 4.662 -4.426 5.119) 8.217 1.803 ( -0.845 5.338 -0.531) 5.431 1.816 ( 0.454 0.450 -0.381) 0.744 2.087 ( 0.041 -0.016 2.838) 2.838 2.471 ( 3.448 -0.196 3.057) 4.612 2.774 ( 1.603 2.657 5.496) 6.311 2.798 ( -2.842 1.872 6.881) 7.676 3.078 ( -0.434 -2.493 -2.845) 3.807 3.460 ( 0.370 0.271 0.500) 0.679 3.611 ( -2.175 -2.822 -2.231) 4.203 3.641 ( 0.786 0.700 -7.165) 7.242 4.053 ( 3.819 -1.859 -3.251) 5.349 4.110 ( -2.468 -1.641 -0.961) 3.116 4.243 ( 2.088 -2.650 -4.114) 5.320 4.331 ( -4.070 3.596 -1.730) 5.700 4.634 ( 0.083 0.238 -2.730) 2.741 4.870 ( -0.521 0.685 9.256) 9.296 5.069 ( -1.408 1.040 -1.500) 2.305 5.442 ( -0.367 -1.726 -8.301) 8.487 5.872 ( 2.350 0.957 7.210) 7.643 6.045 ( 1.022 0.350 -0.057) 1.082 6.255 ( -0.813 1.016 7.115) 7.233 7.350 ( -1.124 -0.113 -8.761) 8.833 ======================= Grid point 176 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 6.666 0.000 18.461) 19.628 1.018 ( 24.066 0.000 5.746) 24.742 1.619 ( 4.774 0.000 32.459) 32.808 1.765 ( 1.862 0.000 -5.556) 5.860 2.077 ( 0.298 0.000 3.252) 3.266 2.527 ( 6.922 0.000 -0.837) 6.972 2.548 ( 5.922 0.000 -1.619) 6.139 3.071 ( 1.440 0.000 -5.788) 5.965 3.143 ( -10.248 -0.000 10.627) 14.763 3.470 ( -5.357 -0.000 0.454) 5.376 3.501 ( 2.192 0.000 -7.891) 8.190 3.799 ( -3.218 -0.000 -3.473) 4.735 3.878 ( 2.051 0.000 4.962) 5.369 3.915 ( 0.136 0.000 -3.230) 3.233 4.276 ( -0.764 -0.000 8.426) 8.460 4.382 ( 3.393 0.000 -2.732) 4.356 4.633 ( -4.990 -0.000 -8.764) 10.085 5.089 ( -5.582 -0.000 5.167) 7.607 5.119 ( -7.789 -0.000 3.405) 8.501 5.289 ( -0.858 -0.000 -4.490) 4.571 5.702 ( 8.254 0.000 0.551) 8.272 5.968 ( 12.002 0.000 -6.128) 13.475 6.589 ( -4.531 -0.000 8.684) 9.795 7.323 ( -1.837 -0.000 -4.422) 4.788 ======================= Grid point 177 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 8.240 0.057 14.998) 17.112 1.321 ( 19.024 -2.535 4.509) 19.714 1.750 ( 5.366 -6.383 24.495) 25.875 1.791 ( 1.563 -0.350 -3.763) 4.090 2.081 ( 0.410 0.018 2.846) 2.876 2.534 ( 7.802 5.610 -0.347) 9.616 2.743 ( 7.313 -7.617 -2.125) 10.771 2.978 ( -8.545 3.621 10.476) 13.996 3.057 ( 0.552 4.066 -1.407) 4.338 3.406 ( -4.616 -0.461 1.874) 5.003 3.545 ( 1.283 -1.938 -9.142) 9.433 3.726 ( -2.707 2.563 -3.915) 5.405 3.901 ( 1.707 -0.031 3.199) 3.626 3.954 ( -0.189 -4.012 -2.289) 4.623 4.221 ( -1.242 3.196 4.760) 5.866 4.472 ( 1.605 -2.597 -4.869) 5.747 4.584 ( -3.070 -2.393 -5.702) 6.904 4.988 ( -5.179 2.566 4.449) 7.294 5.070 ( -5.327 -3.301 3.617) 7.235 5.291 ( -0.934 -1.427 -5.761) 6.008 5.813 ( 6.082 -1.827 0.743) 6.394 6.086 ( 10.624 3.519 -4.615) 12.106 6.489 ( -5.238 4.144 8.777) 11.029 7.314 ( -2.515 -2.012 -5.456) 6.336 ======================= Grid point 178 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 7.900 -4.287 8.879) 12.634 1.560 ( 12.035 -2.407 4.044) 12.922 1.809 ( 0.635 -0.191 -1.953) 2.063 1.881 ( 2.581 -2.579 13.043) 13.543 2.086 ( 0.336 0.020 2.695) 2.716 2.547 ( 5.642 4.486 0.904) 7.265 2.798 ( -9.552 0.509 9.623) 13.568 2.964 ( 7.136 -3.952 -0.006) 8.157 2.986 ( 1.920 6.415 0.289) 6.702 3.377 ( -3.508 -2.369 3.442) 5.456 3.570 ( 0.421 -0.299 -10.484) 10.497 3.676 ( -0.766 0.864 -2.975) 3.192 3.950 ( 2.381 -3.154 -1.763) 4.327 4.015 ( 0.542 -3.726 -1.002) 3.896 4.193 ( 0.766 -0.268 2.469) 2.599 4.444 ( -2.001 3.154 -6.369) 7.383 4.628 ( 0.273 -2.342 -3.126) 3.915 4.902 ( -3.127 1.497 5.528) 6.525 5.066 ( -3.332 -2.741 2.290) 4.885 5.309 ( -1.910 -3.473 -6.991) 8.036 5.891 ( 2.371 -0.739 2.651) 3.633 6.139 ( 8.047 4.729 -2.609) 9.691 6.353 ( -4.452 4.786 8.105) 10.412 7.314 ( -2.370 -2.091 -6.867) 7.560 ======================= Grid point 179 (59/125) ======================= q-point: ( 0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 6.223 -6.597 2.234) 9.340 1.687 ( 4.603 -0.045 3.836) 5.992 1.808 ( -0.766 0.578 -0.415) 1.045 1.881 ( -0.578 3.769 3.970) 5.504 2.089 ( 0.182 0.035 3.048) 3.053 2.530 ( 0.805 3.266 2.954) 4.476 2.682 ( -8.306 -0.966 8.833) 12.163 2.898 ( 0.416 5.263 3.692) 6.442 3.102 ( 7.568 -0.529 -1.800) 7.797 3.374 ( -4.580 -3.425 2.543) 6.259 3.588 ( 0.626 -1.314 -11.351) 11.443 3.684 ( 2.783 0.097 -2.108) 3.492 4.016 ( -1.692 -3.623 -5.474) 6.779 4.099 ( 5.523 -2.025 1.123) 5.989 4.241 ( 3.188 -2.342 1.401) 4.196 4.363 ( -1.073 4.571 -5.998) 7.617 4.641 ( -0.305 -0.064 -2.623) 2.641 4.861 ( -1.357 0.299 7.894) 8.015 5.058 ( -1.478 -0.393 -0.229) 1.547 5.349 ( -2.960 -5.533 -7.385) 9.691 5.890 ( -1.544 1.366 5.837) 6.190 6.139 ( 4.021 5.431 -2.698) 7.276 6.263 ( -1.180 1.584 7.978) 8.219 7.322 ( -0.844 -1.869 -7.955) 8.216 ======================= Grid point 180 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.309 2.207 -1.137) 2.502 1.713 ( -5.298 3.322 -3.443) 7.138 1.720 ( 1.566 1.566 8.422) 8.708 1.826 ( -0.202 1.164 -0.500) 1.283 2.089 ( 0.084 0.155 2.956) 2.961 2.455 ( -4.135 3.518 4.425) 7.004 2.634 ( -5.964 -4.640 5.120) 9.127 2.863 ( 3.161 1.779 6.084) 7.083 3.164 ( 4.348 3.486 -2.668) 6.178 3.374 ( -3.491 -4.471 2.451) 6.179 3.616 ( 0.217 -1.362 -11.057) 11.143 3.723 ( 4.374 1.571 -1.742) 4.964 4.011 ( -3.764 -0.212 -1.674) 4.125 4.172 ( 4.372 1.493 -1.021) 4.731 4.280 ( -0.755 4.518 -7.650) 8.917 4.346 ( 5.985 -3.518 1.313) 7.065 4.644 ( 1.162 0.204 -2.258) 2.548 4.852 ( -0.719 -0.859 8.934) 9.004 5.063 ( 0.859 -1.614 -1.800) 2.566 5.388 ( -3.908 -4.783 -7.728) 9.893 5.823 ( -4.720 1.496 6.556) 8.216 6.100 ( 2.067 4.530 -1.164) 5.114 6.254 ( 0.682 -0.301 7.821) 7.856 7.352 ( 1.119 -1.771 -8.584) 8.836 ======================= Grid point 181 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -7.362 10.217 3.274) 13.012 1.484 ( -5.269 12.890 0.747) 13.945 1.801 ( -0.139 -1.393 0.481) 1.481 1.817 ( 0.167 -2.517 1.263) 2.821 2.087 ( 0.014 0.200 3.780) 3.785 2.351 ( -4.490 1.986 2.974) 5.740 2.657 ( -4.002 -6.208 1.549) 7.547 2.913 ( 3.749 -1.968 9.166) 10.097 3.093 ( -1.356 7.146 -2.994) 7.866 3.439 ( 1.115 -5.050 2.626) 5.801 3.635 ( -0.071 -1.062 -9.256) 9.317 3.723 ( 4.408 6.080 0.333) 7.517 3.941 ( -4.496 1.498 -1.513) 4.975 4.173 ( 2.211 3.518 -1.679) 4.482 4.218 ( -0.167 2.187 -6.162) 6.540 4.473 ( 5.086 -2.654 -0.523) 5.761 4.655 ( 2.516 1.665 -2.301) 3.795 4.884 ( 1.067 -3.640 6.692) 7.693 5.130 ( 3.140 -3.318 -1.171) 4.716 5.389 ( -4.805 -2.506 -7.850) 9.539 5.744 ( -5.877 -0.410 5.433) 8.014 6.028 ( -0.641 6.622 -0.757) 6.696 6.298 ( 2.077 -3.331 9.207) 10.009 7.398 ( 2.049 -1.126 -8.746) 9.053 ======================= Grid point 182 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -9.133 11.983 7.775) 16.954 1.214 ( -3.119 14.294 4.576) 15.329 1.783 ( -0.677 1.155 -3.216) 3.483 1.841 ( -0.599 1.255 8.563) 8.675 2.082 ( -0.052 0.386 4.514) 4.531 2.293 ( -2.620 -0.509 1.224) 2.936 2.707 ( -2.298 -4.430 -2.487) 5.576 2.949 ( -1.353 5.603 -0.660) 5.802 3.016 ( 2.327 -4.460 12.176) 13.174 3.522 ( 1.161 -2.853 -0.754) 3.171 3.621 ( 1.277 4.952 -0.041) 5.114 3.693 ( 1.435 0.335 -4.814) 5.034 3.867 ( -2.793 1.897 -3.664) 4.982 4.127 ( 0.778 4.808 -1.597) 5.126 4.222 ( 1.161 -1.702 -1.883) 2.791 4.522 ( 0.465 1.299 -1.956) 2.393 4.666 ( 2.524 0.867 -3.218) 4.180 4.991 ( 3.796 -5.558 4.514) 8.104 5.229 ( 3.956 -3.139 0.477) 5.073 5.349 ( -4.123 -0.272 -6.741) 7.907 5.690 ( -5.770 -2.222 2.838) 6.803 5.884 ( -1.768 9.722 -0.479) 9.893 6.397 ( 1.677 -5.998 10.054) 11.826 7.427 ( 1.456 0.452 -8.498) 8.634 ======================= Grid point 183 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.000 12.093 10.965) 16.324 1.002 ( -0.000 9.734 12.502) 15.845 1.758 ( -0.000 1.266 -5.266) 5.417 1.765 ( -0.000 7.534 19.310) 20.728 2.076 ( -0.000 0.276 3.937) 3.947 2.301 ( 0.000 -2.797 0.245) 2.808 2.679 ( -0.000 5.831 -3.712) 6.913 2.925 ( 0.000 -4.041 -1.642) 4.362 3.134 ( 0.000 -7.773 14.779) 16.698 3.533 ( -0.000 2.069 -8.215) 8.472 3.564 ( -0.000 2.781 1.957) 3.401 3.731 ( 0.000 -3.228 -6.917) 7.633 3.828 ( -0.000 0.463 2.098) 2.149 4.051 ( -0.000 5.529 -1.037) 5.625 4.275 ( 0.000 -3.042 -0.759) 3.135 4.463 ( -0.000 5.687 0.245) 5.692 4.681 ( 0.000 -0.552 -6.163) 6.188 5.111 ( 0.000 -5.280 4.405) 6.876 5.302 ( 0.000 -1.868 2.238) 2.915 5.312 ( -0.000 1.578 -4.792) 5.045 5.676 ( 0.000 -0.740 -0.655) 0.988 5.719 ( -0.000 7.488 -0.513) 7.506 6.510 ( 0.000 -6.903 10.035) 12.180 7.415 ( -0.000 2.354 -7.461) 7.823 ======================= Grid point 186 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 8.963 0.000 13.688) 16.362 1.514 ( 13.740 0.000 7.587) 15.696 1.777 ( 6.690 0.000 22.367) 23.346 1.806 ( 1.127 0.000 -2.999) 3.204 2.088 ( 0.602 0.000 2.446) 2.519 2.657 ( 0.025 0.000 1.427) 1.427 2.757 ( 2.541 0.000 1.604) 3.005 2.914 ( 1.001 0.000 9.459) 9.511 3.112 ( 1.548 0.000 -5.074) 5.305 3.363 ( -1.997 -0.000 1.182) 2.320 3.538 ( 0.549 0.000 -8.739) 8.757 3.699 ( -4.177 -0.000 -1.944) 4.607 3.901 ( -0.041 -0.000 -1.134) 1.134 3.949 ( 3.213 0.000 0.292) 3.226 4.251 ( -1.211 -0.000 6.766) 6.874 4.471 ( 3.559 0.000 -4.367) 5.634 4.519 ( -2.804 -0.000 -8.287) 8.748 4.951 ( -5.152 -0.000 3.608) 6.290 4.978 ( -3.379 -0.000 4.537) 5.657 5.277 ( -0.011 -0.000 -6.367) 6.367 5.867 ( 4.032 0.000 0.347) 4.047 6.233 ( 7.915 0.000 -5.463) 9.617 6.449 ( -5.963 -0.000 8.322) 10.238 7.266 ( -2.311 -0.000 -4.788) 5.316 ======================= Grid point 187 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 8.655 0.624 11.088) 14.080 1.672 ( 9.380 -1.143 8.098) 12.444 1.815 ( 0.396 0.119 -1.611) 1.663 1.875 ( 3.453 -2.411 15.602) 16.160 2.094 ( 0.554 0.270 1.932) 2.028 2.611 ( -4.422 1.108 4.486) 6.395 2.679 ( -9.242 0.041 10.374) 13.893 3.026 ( 7.495 2.382 -0.323) 7.871 3.116 ( 6.195 1.654 -3.082) 7.114 3.340 ( -1.433 0.752 1.853) 2.460 3.548 ( -1.541 -1.549 -9.902) 10.140 3.663 ( -0.958 -0.754 -1.641) 2.044 3.914 ( -0.162 -1.933 -3.694) 4.173 4.024 ( 6.531 -1.862 0.381) 6.802 4.216 ( 0.639 1.404 5.016) 5.248 4.475 ( -0.102 2.266 -7.884) 8.204 4.570 ( 1.339 -4.583 -3.579) 5.967 4.883 ( -2.968 1.004 4.635) 5.595 4.970 ( -2.991 -3.625 3.388) 5.794 5.276 ( -0.190 0.336 -7.232) 7.242 5.903 ( 0.769 -0.312 1.180) 1.443 6.289 ( 5.040 3.228 -5.248) 7.960 6.351 ( -5.145 2.777 8.650) 10.441 7.254 ( -1.846 -1.846 -5.419) 6.015 ======================= Grid point 188 (66/125) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 7.532 -2.338 6.382) 10.145 1.756 ( 3.143 2.372 2.823) 4.845 1.811 ( 0.221 0.368 0.590) 0.730 1.909 ( -0.046 0.789 11.443) 11.470 2.094 ( 0.317 0.327 2.295) 2.340 2.528 ( -6.297 -0.247 6.198) 8.840 2.573 ( -7.517 0.399 10.320) 12.774 2.988 ( 1.805 5.822 0.420) 6.110 3.212 ( 7.436 0.778 -0.710) 7.511 3.302 ( -3.051 0.139 1.140) 3.260 3.562 ( -0.397 -2.278 -10.712) 10.959 3.693 ( 1.566 -1.841 -2.651) 3.587 3.950 ( -0.493 -2.792 -5.591) 6.269 4.163 ( 9.115 -2.398 0.055) 9.425 4.247 ( 2.805 -2.093 3.633) 5.044 4.430 ( 0.626 4.160 -6.786) 7.984 4.620 ( 0.204 -1.267 -1.968) 2.350 4.851 ( -1.069 0.041 5.612) 5.713 5.003 ( -2.173 -4.159 1.561) 4.945 5.264 ( -1.598 -0.569 -7.956) 8.134 5.885 ( -2.611 1.409 3.601) 4.665 6.241 ( -2.094 3.554 -2.933) 5.061 6.292 ( 2.177 3.172 6.657) 7.689 7.275 ( -0.632 -2.887 -6.530) 7.168 ======================= Grid point 189 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 4.305 -1.053 1.196) 4.590 1.676 ( -4.063 3.647 1.391) 5.634 1.809 ( 1.140 2.342 3.128) 4.071 1.857 ( -0.728 4.748 4.923) 6.878 2.094 ( 0.180 0.222 3.511) 3.522 2.450 ( -5.111 2.924 7.063) 9.196 2.497 ( -5.251 -3.633 6.574) 9.165 2.938 ( 2.243 3.662 3.430) 5.496 3.252 ( -1.254 2.335 -3.438) 4.341 3.292 ( 2.526 -2.783 4.721) 6.034 3.595 ( 0.204 -1.706 -11.973) 12.096 3.744 ( 1.269 -2.338 -2.931) 3.958 3.972 ( -1.109 -0.882 -3.968) 4.213 4.271 ( 5.619 2.050 -2.675) 6.552 4.341 ( 2.114 -1.838 -0.112) 2.804 4.370 ( 3.165 2.830 -2.525) 4.939 4.654 ( 2.706 -1.763 -0.031) 3.229 4.842 ( -0.539 0.328 5.916) 5.949 5.034 ( -0.664 -3.049 -0.560) 3.170 5.258 ( -3.965 -3.253 -7.961) 9.470 5.801 ( -4.372 2.991 5.238) 7.450 6.179 ( -0.126 3.005 -2.593) 3.971 6.275 ( 1.363 1.774 7.461) 7.789 7.324 ( 0.673 -3.326 -7.598) 8.321 ======================= Grid point 190 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -4.503 10.965 5.194) 12.942 1.640 ( -0.347 8.291 -5.381) 9.890 1.764 ( 1.342 -1.185 7.094) 7.317 1.814 ( -0.471 0.789 -0.781) 1.206 2.091 ( 0.094 0.281 4.022) 4.033 2.345 ( -3.057 3.199 5.418) 6.995 2.525 ( -2.249 -5.600 3.380) 6.917 2.936 ( 1.882 0.219 6.836) 7.094 3.172 ( -1.678 5.402 -3.514) 6.659 3.381 ( 1.851 -4.676 4.977) 7.075 3.616 ( -0.105 -1.113 -11.683) 11.736 3.799 ( 1.505 -2.459 -3.737) 4.720 3.932 ( -1.953 3.854 0.476) 4.346 4.260 ( 0.809 3.848 -8.160) 9.058 4.277 ( 1.389 5.927 -0.376) 6.099 4.471 ( 2.457 -4.034 0.803) 4.791 4.730 ( 4.899 0.859 -0.560) 5.005 4.834 ( -0.904 -2.737 5.417) 6.136 5.101 ( 1.713 -4.708 -0.625) 5.048 5.256 ( -5.105 -4.040 -8.237) 10.499 5.705 ( -3.286 2.554 5.478) 6.880 6.123 ( 0.159 5.054 -2.152) 5.495 6.282 ( 0.962 -1.039 8.920) 9.031 7.385 ( 0.959 -2.928 -8.367) 8.917 ======================= Grid point 191 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.000 13.033 7.556) 15.065 1.434 ( -0.000 15.400 -0.609) 15.413 1.796 ( -0.000 1.060 -1.950) 2.219 1.824 ( 0.000 -3.000 3.494) 4.605 2.087 ( -0.000 0.320 4.551) 4.563 2.287 ( -0.000 1.735 2.935) 3.410 2.604 ( 0.000 -6.360 0.666) 6.395 2.969 ( 0.000 -2.721 9.975) 10.339 3.055 ( -0.000 7.855 -2.658) 8.292 3.469 ( 0.000 -4.897 3.261) 5.883 3.633 ( 0.000 -1.212 -10.084) 10.156 3.805 ( -0.000 8.784 4.924) 10.069 3.853 ( 0.000 -1.376 -6.357) 6.504 4.206 ( -0.000 4.838 -1.024) 4.945 4.218 ( -0.000 1.208 -5.507) 5.637 4.529 ( 0.000 -1.400 -1.431) 2.002 4.715 ( -0.000 3.038 -0.571) 3.091 4.922 ( 0.000 -6.548 3.976) 7.660 5.197 ( 0.000 -4.820 1.232) 4.975 5.271 ( 0.000 -3.489 -9.355) 9.984 5.652 ( -0.000 1.238 5.109) 5.256 6.020 ( -0.000 8.381 -1.745) 8.560 6.329 ( 0.000 -4.030 9.909) 10.697 7.428 ( 0.000 -1.552 -8.751) 8.888 ======================= Grid point 196 (70/125) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 7.315 0.000 9.864) 12.280 1.767 ( 7.334 0.000 14.177) 15.961 1.819 ( -0.009 -0.000 -1.273) 1.273 1.902 ( 2.788 0.000 12.024) 12.343 2.105 ( 0.592 0.000 1.745) 1.842 2.522 ( -8.650 -0.000 7.592) 11.509 2.559 ( -8.928 -0.000 12.057) 15.002 3.155 ( 1.728 0.000 -4.171) 4.515 3.194 ( 8.757 0.000 -2.360) 9.069 3.332 ( -1.684 -0.000 2.671) 3.158 3.499 ( -2.708 -0.000 -8.649) 9.063 3.658 ( 1.780 0.000 -1.648) 2.426 3.901 ( 0.294 0.000 -4.263) 4.274 4.110 ( 8.739 0.000 -1.621) 8.888 4.224 ( -0.310 -0.000 5.651) 5.660 4.498 ( 0.767 0.000 -7.415) 7.455 4.583 ( 5.693 0.000 -3.913) 6.908 4.856 ( -2.534 -0.000 4.213) 4.917 4.898 ( -3.351 -0.000 3.198) 4.632 5.286 ( 0.550 0.000 -7.553) 7.573 5.898 ( -1.193 -0.000 0.730) 1.399 6.300 ( -5.355 -0.000 2.532) 5.924 6.365 ( 2.623 0.000 0.238) 2.634 7.219 ( -1.286 -0.000 -4.816) 4.985 ======================= Grid point 197 (71/125) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 5.776 0.072 8.001) 9.869 1.809 ( -0.595 1.341 -0.413) 1.524 1.844 ( 3.983 1.091 5.796) 7.117 1.919 ( 0.869 0.332 16.587) 16.613 2.106 ( 0.357 0.542 1.634) 1.759 2.423 ( -7.042 -1.170 8.663) 11.225 2.470 ( -6.984 -1.299 12.835) 14.670 3.113 ( 1.889 6.322 -2.432) 7.032 3.269 ( -0.306 -0.967 -2.047) 2.284 3.287 ( -0.791 1.824 3.555) 4.073 3.515 ( 0.331 -3.352 -10.518) 11.045 3.697 ( 2.698 -0.642 -2.214) 3.548 3.918 ( 0.373 -1.425 -5.425) 5.621 4.209 ( 2.008 -2.933 1.300) 3.785 4.270 ( 7.122 -1.078 -0.377) 7.213 4.499 ( 2.438 2.347 -4.971) 6.013 4.649 ( 4.526 1.232 -2.052) 5.120 4.831 ( -1.425 -0.485 4.354) 4.607 4.892 ( -3.476 -4.708 1.445) 6.028 5.275 ( -0.013 2.064 -7.915) 8.180 5.868 ( -2.652 0.954 1.914) 3.407 6.228 ( -3.833 0.891 1.862) 4.354 6.368 ( 1.277 2.593 0.997) 3.057 7.225 ( -0.531 -2.337 -5.227) 5.750 ======================= Grid point 198 (72/125) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 3.650 -2.140 4.076) 5.875 1.726 ( -2.304 7.323 2.102) 7.960 1.835 ( 0.179 1.275 -0.093) 1.291 1.925 ( 1.098 2.458 15.244) 15.480 2.101 ( 0.156 0.466 2.857) 2.899 2.392 ( -3.077 -3.081 6.731) 8.016 2.411 ( -4.073 -0.032 11.962) 12.636 3.035 ( 1.256 5.999 0.381) 6.141 3.229 ( -1.950 0.441 0.287) 2.020 3.307 ( 0.961 -1.396 2.155) 2.742 3.569 ( 0.502 -2.415 -12.282) 12.528 3.730 ( 1.027 -0.607 -2.633) 2.891 3.947 ( 0.085 -1.670 -5.375) 5.629 4.285 ( 0.317 -5.250 3.311) 6.215 4.352 ( 2.967 0.848 -10.245) 10.700 4.493 ( 4.636 4.711 2.840) 7.194 4.675 ( 2.696 -0.197 0.544) 2.757 4.830 ( -0.949 -0.887 3.361) 3.603 4.941 ( -2.032 -5.907 -0.262) 6.253 5.228 ( -0.997 2.680 -8.211) 8.695 5.801 ( -2.648 2.942 3.786) 5.477 6.190 ( -1.121 0.165 0.144) 1.142 6.331 ( 0.623 3.269 3.341) 4.715 7.272 ( 0.128 -3.869 -6.265) 7.364 ======================= Grid point 199 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.000 10.576 4.533) 11.507 1.647 ( 0.000 -3.785 -1.565) 4.095 1.822 ( -0.000 0.721 -0.389) 0.819 1.852 ( -0.000 7.423 9.066) 11.718 2.097 ( -0.000 0.278 4.300) 4.309 2.367 ( -0.000 2.238 8.949) 9.225 2.433 ( 0.000 -4.496 4.905) 6.654 2.972 ( -0.000 3.159 3.860) 4.988 3.210 ( -0.000 1.157 -2.149) 2.441 3.342 ( 0.000 -2.234 4.445) 4.975 3.599 ( 0.000 -1.218 -12.668) 12.726 3.756 ( 0.000 -2.506 -2.936) 3.860 3.960 ( -0.000 0.431 -3.438) 3.465 4.325 ( -0.000 3.804 -12.521) 13.086 4.356 ( 0.000 -1.151 2.439) 2.697 4.451 ( -0.000 2.673 4.622) 5.340 4.741 ( 0.000 -4.542 2.759) 5.314 4.816 ( -0.000 1.791 1.616) 2.413 5.023 ( 0.000 -6.226 0.022) 6.226 5.193 ( -0.000 0.078 -8.764) 8.764 5.731 ( -0.000 3.433 4.887) 5.972 6.174 ( -0.000 1.692 -1.299) 2.133 6.294 ( -0.000 1.788 6.349) 6.596 7.336 ( 0.000 -4.016 -7.438) 8.453 ======================= Grid point 206 (74/125) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 2.869 0.000 7.852) 8.360 1.812 ( -0.370 -0.000 -0.387) 0.535 1.902 ( 2.784 0.000 6.382) 6.963 1.937 ( 0.719 0.000 18.053) 18.067 2.115 ( 0.221 0.000 1.449) 1.466 2.332 ( -4.600 -0.000 11.220) 12.126 2.387 ( -4.021 -0.000 13.526) 14.111 3.189 ( 0.821 0.000 -2.790) 2.908 3.243 ( -1.443 -0.000 -1.033) 1.775 3.283 ( -1.438 -0.000 4.242) 4.479 3.490 ( 0.709 0.000 -11.427) 11.449 3.730 ( 2.260 0.000 -2.306) 3.229 3.912 ( 0.352 0.000 -5.615) 5.627 4.188 ( -0.178 -0.000 3.351) 3.356 4.346 ( 4.784 0.000 -7.342) 8.763 4.566 ( 5.094 0.000 0.210) 5.098 4.738 ( 5.075 0.000 -1.750) 5.368 4.785 ( -5.496 -0.000 0.503) 5.519 4.810 ( -1.424 -0.000 3.261) 3.559 5.296 ( 0.167 0.000 -7.828) 7.830 5.849 ( -1.652 -0.000 1.425) 2.182 6.187 ( -2.797 -0.000 1.548) 3.197 6.398 ( 0.368 0.000 1.066) 1.128 7.200 ( -0.288 -0.000 -4.688) 4.697 ======================= Grid point 207 (75/125) ======================= q-point: (-0.44 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.000 -0.625 6.671) 6.701 1.795 ( -0.000 2.427 0.375) 2.456 1.877 ( -0.000 4.144 -0.312) 4.156 1.949 ( 0.000 -0.217 22.900) 22.901 2.111 ( -0.000 0.627 1.522) 1.646 2.326 ( 0.000 -2.612 9.168) 9.532 2.371 ( 0.000 -1.211 13.961) 14.013 3.140 ( -0.000 5.981 -1.869) 6.266 3.226 ( -0.000 0.766 0.120) 0.776 3.284 ( 0.000 -1.423 3.307) 3.600 3.527 ( 0.000 -3.300 -12.024) 12.469 3.741 ( -0.000 0.408 -2.550) 2.582 3.924 ( 0.000 -1.235 -5.738) 5.869 4.214 ( 0.000 -3.492 3.698) 5.086 4.378 ( 0.000 -0.124 -10.929) 10.930 4.594 ( -0.000 2.830 5.366) 6.066 4.701 ( -0.000 2.047 -1.253) 2.400 4.802 ( 0.000 -1.257 2.887) 3.149 4.839 ( 0.000 -5.301 -1.447) 5.494 5.273 ( -0.000 2.919 -7.853) 8.378 5.823 ( -0.000 1.869 2.332) 2.989 6.174 ( 0.000 -0.623 0.916) 1.107 6.380 ( -0.000 2.392 1.816) 3.003 7.220 ( 0.000 -2.674 -5.123) 5.779 ======================= Grid point 249 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 0.000 13.760) 13.760 1.295 ( 0.000 0.000 18.212) 18.212 1.569 ( 0.000 0.000 -9.506) 9.506 1.954 ( 0.000 0.000 1.002) 1.002 2.352 ( 0.000 0.000 28.138) 28.138 2.423 ( 0.000 0.000 -1.988) 1.988 2.425 ( 0.000 0.000 -1.109) 1.109 2.973 ( 0.000 0.000 -1.580) 1.580 3.230 ( 0.000 0.000 -9.822) 9.822 3.553 ( 0.000 0.000 0.589) 0.589 3.572 ( 0.000 0.000 13.117) 13.117 3.740 ( 0.000 0.000 -12.979) 12.979 3.765 ( 0.000 0.000 -3.012) 3.012 3.977 ( 0.000 0.000 6.626) 6.626 4.288 ( 0.000 0.000 -3.138) 3.138 4.402 ( 0.000 0.000 -5.185) 5.185 4.624 ( 0.000 0.000 6.766) 6.766 5.205 ( 0.000 0.000 -4.429) 4.429 5.292 ( 0.000 0.000 4.028) 4.028 5.368 ( 0.000 0.000 1.735) 1.735 5.562 ( 0.000 0.000 0.474) 0.474 5.628 ( 0.000 0.000 -4.598) 4.598 6.819 ( 0.000 0.000 8.321) 8.321 7.249 ( 0.000 0.000 -5.675) 5.675 ======================= Grid point 250 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 11.876 -4.994 11.156) 17.042 1.296 ( 2.048 1.181 17.130) 17.292 1.603 ( 2.713 -1.868 -8.440) 9.060 1.946 ( 0.664 1.697 -0.636) 1.930 2.360 ( 0.253 -0.251 20.584) 20.587 2.384 ( 3.148 2.495 6.153) 7.348 2.534 ( 3.285 -6.128 -3.110) 7.617 2.959 ( 1.088 2.324 -0.559) 2.626 3.247 ( -1.365 -2.718 -9.135) 9.628 3.468 ( -1.885 6.316 4.713) 8.103 3.604 ( -2.715 -4.148 8.466) 9.811 3.634 ( -0.264 6.475 -8.679) 10.832 3.868 ( -0.731 -7.305 -5.927) 9.435 3.968 ( 0.725 1.568 6.169) 6.406 4.275 ( 0.053 2.574 -2.993) 3.948 4.413 ( -0.987 -1.931 -5.818) 6.209 4.606 ( -2.094 -0.333 5.678) 6.061 5.173 ( -3.440 3.197 -5.038) 6.887 5.246 ( -2.567 0.613 2.445) 3.598 5.302 ( -7.162 -0.547 1.799) 7.405 5.652 ( 6.184 -4.653 0.714) 7.772 5.716 ( 9.771 -0.362 -2.946) 10.212 6.774 ( -2.172 3.683 9.007) 9.971 7.246 ( -1.330 -0.581 -6.491) 6.651 ======================= Grid point 251 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 11.642 -4.487 8.792) 15.264 1.337 ( 5.938 -2.071 11.508) 13.114 1.680 ( 3.452 -2.561 -5.932) 7.325 1.913 ( 0.764 3.956 -3.636) 5.428 2.371 ( 0.273 -0.011 20.245) 20.247 2.402 ( 5.104 1.825 4.363) 6.958 2.681 ( 5.960 -4.693 -4.144) 8.644 2.946 ( 1.878 1.312 1.430) 2.701 3.231 ( -5.154 1.376 1.673) 5.591 3.364 ( -0.086 3.503 -6.216) 7.136 3.552 ( -0.902 2.942 -7.610) 8.209 3.633 ( -3.723 -4.702 7.897) 9.916 3.931 ( -1.521 -0.538 -1.871) 2.471 3.980 ( 1.219 -3.975 2.237) 4.721 4.206 ( -1.603 4.249 -2.754) 5.311 4.426 ( -2.523 -2.423 -4.629) 5.802 4.598 ( -0.634 -0.652 2.298) 2.472 5.050 ( -4.631 3.828 -3.032) 6.730 5.205 ( -3.097 1.966 -0.042) 3.668 5.261 ( -2.734 -3.023 0.179) 4.080 5.806 ( 5.660 -4.075 0.813) 7.021 5.849 ( 9.695 -1.001 -1.198) 9.820 6.664 ( -3.679 5.390 10.322) 12.212 7.228 ( -2.468 -0.077 -8.179) 8.544 ======================= Grid point 252 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 3.807 -3.016 7.119) 8.618 1.531 ( 10.048 -5.043 3.459) 11.763 1.754 ( 2.371 -1.958 -3.224) 4.455 1.844 ( 0.322 5.823 -5.772) 8.205 2.345 ( -0.511 2.545 18.031) 18.217 2.473 ( 5.997 -1.236 4.907) 7.847 2.804 ( 7.461 0.384 -1.920) 7.713 2.974 ( 0.003 -2.857 1.269) 3.126 3.105 ( -4.933 4.623 8.841) 11.130 3.330 ( -0.811 1.605 -12.858) 12.983 3.528 ( -0.254 -0.382 -6.800) 6.815 3.642 ( -3.936 -2.737 5.289) 7.139 3.907 ( -1.327 0.122 -4.898) 5.076 4.055 ( -1.554 -2.936 -0.955) 3.456 4.154 ( 1.884 -0.000 -0.181) 1.893 4.414 ( -3.571 -0.915 -0.844) 3.781 4.597 ( -0.015 0.348 -0.088) 0.359 4.973 ( -1.246 1.099 -3.030) 3.456 5.126 ( -2.759 3.093 1.873) 4.548 5.288 ( -1.126 -2.959 -2.918) 4.306 5.909 ( 5.563 -0.662 2.145) 5.999 5.981 ( 5.190 -2.755 -0.601) 5.907 6.534 ( -3.787 4.712 11.291) 12.807 7.189 ( -2.635 0.592 -9.770) 10.137 ======================= Grid point 253 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 1.719 -2.772 1.430) 3.561 1.684 ( 3.792 -3.001 -0.307) 4.845 1.757 ( 0.061 4.865 -4.534) 6.650 1.794 ( 0.520 -0.684 -1.430) 1.668 2.304 ( -0.351 1.379 16.289) 16.351 2.564 ( 3.294 -1.565 6.069) 7.080 2.867 ( 6.316 2.336 2.102) 7.055 2.959 ( -6.574 -0.391 8.514) 10.764 3.039 ( 0.504 -0.126 1.196) 1.304 3.300 ( -0.319 0.834 -13.418) 13.448 3.536 ( 0.002 -0.409 -5.749) 5.764 3.629 ( -1.858 -0.870 2.839) 3.503 3.903 ( -0.278 -0.588 -9.514) 9.536 4.033 ( -1.362 0.699 -7.192) 7.353 4.232 ( 2.444 -2.907 4.183) 5.650 4.371 ( -2.482 0.717 2.886) 3.874 4.592 ( 0.105 0.231 -0.645) 0.693 4.971 ( 0.356 -0.773 -5.298) 5.366 5.052 ( -1.426 2.318 5.404) 6.050 5.312 ( -0.371 -1.192 -4.241) 4.420 5.974 ( 3.080 -0.347 3.415) 4.612 6.045 ( 0.782 -0.718 0.049) 1.062 6.446 ( -1.590 1.746 11.311) 11.554 7.154 ( -1.188 0.406 -10.770) 10.843 ======================= Grid point 259 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 18.002 0.000 7.322) 19.434 1.346 ( 3.796 0.000 16.443) 16.875 1.636 ( 4.393 0.000 -7.138) 8.382 1.972 ( 1.379 0.000 -0.190) 1.392 2.360 ( 0.781 0.000 26.454) 26.465 2.505 ( 5.997 0.000 -2.353) 6.442 2.512 ( 6.747 0.000 0.451) 6.762 3.000 ( 1.922 0.000 -1.424) 2.392 3.203 ( -2.202 -0.000 -5.067) 5.525 3.488 ( -4.384 -0.000 1.372) 4.594 3.509 ( -4.296 -0.000 8.554) 9.573 3.738 ( -1.834 -0.000 -1.382) 2.296 3.744 ( 0.309 0.000 -12.763) 12.767 3.988 ( 0.383 0.000 5.349) 5.363 4.316 ( 1.857 0.000 -3.939) 4.355 4.383 ( -1.460 -0.000 -7.256) 7.402 4.547 ( -4.959 -0.000 8.581) 9.911 5.166 ( -6.841 -0.000 -5.024) 8.487 5.181 ( -5.523 -0.000 3.816) 6.713 5.197 ( -3.189 -0.000 0.969) 3.333 5.717 ( 8.203 0.000 1.013) 8.265 5.860 ( 11.501 0.000 -4.537) 12.363 6.764 ( -3.974 -0.000 8.718) 9.581 7.218 ( -2.234 -0.000 -6.018) 6.420 ======================= Grid point 260 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 10.124 1.597 9.908) 14.255 1.415 ( 10.875 -1.929 8.297) 13.814 1.701 ( 4.058 -1.083 -4.862) 6.425 1.975 ( 1.507 2.226 -2.113) 3.419 2.376 ( 0.948 -0.203 24.384) 24.403 2.533 ( 7.890 3.910 1.164) 8.882 2.687 ( 7.825 -5.606 -3.245) 10.158 3.006 ( 2.108 2.380 0.430) 3.209 3.175 ( -3.838 -0.544 2.241) 4.477 3.404 ( -2.308 2.634 -1.326) 3.745 3.478 ( -5.961 -2.380 2.950) 7.064 3.638 ( 0.295 4.423 -4.676) 6.444 3.832 ( -2.214 -5.896 -6.719) 9.209 3.985 ( 0.465 0.227 4.120) 4.153 4.269 ( -0.625 5.956 -3.336) 6.855 4.375 ( -1.056 -1.058 -5.142) 5.355 4.544 ( -1.937 -4.743 4.656) 6.923 5.041 ( -5.215 2.902 -1.423) 6.135 5.140 ( -5.066 -2.317 2.974) 6.315 5.187 ( -2.133 -1.438 -2.804) 3.806 5.831 ( 6.311 -2.248 1.187) 6.804 5.987 ( 9.455 1.073 -4.536) 10.541 6.679 ( -4.740 3.416 9.664) 11.293 7.190 ( -2.749 -0.353 -6.949) 7.481 ======================= Grid point 261 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 5.652 1.678 10.256) 11.830 1.606 ( 10.018 -2.209 1.779) 10.412 1.762 ( 2.518 -1.131 -2.578) 3.777 1.938 ( 1.050 4.918 -4.263) 6.592 2.375 ( 0.224 1.619 21.243) 21.306 2.576 ( 6.965 3.047 2.284) 7.938 2.843 ( 2.283 -4.266 -3.569) 6.012 2.989 ( 3.178 3.157 4.285) 6.199 3.119 ( -1.921 2.378 8.514) 9.046 3.352 ( -0.964 2.248 -10.654) 10.931 3.442 ( -5.219 -3.375 1.607) 6.420 3.615 ( 1.079 0.486 -2.442) 2.713 3.850 ( -3.950 -2.616 -6.741) 8.239 4.019 ( 1.681 -1.983 0.061) 2.600 4.197 ( 1.456 2.433 -2.067) 3.509 4.379 ( -0.209 -0.275 -0.290) 0.451 4.587 ( -0.501 -2.099 0.265) 2.174 4.965 ( -2.230 0.719 -1.589) 2.831 5.109 ( -3.565 -0.088 1.942) 4.061 5.193 ( -2.868 -4.035 -2.912) 5.743 5.930 ( 3.149 -2.380 1.683) 4.292 6.065 ( 6.055 1.682 -3.593) 7.239 6.557 ( -3.876 4.606 10.968) 12.511 7.160 ( -2.368 -0.162 -8.521) 8.846 ======================= Grid point 262 (84/125) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 4.525 0.225 4.642) 6.487 1.711 ( 3.561 0.070 0.049) 3.562 1.793 ( 0.561 0.058 -1.027) 1.172 1.854 ( 0.303 6.604 -4.861) 8.205 2.338 ( 0.113 2.857 17.917) 18.143 2.608 ( 2.854 1.708 4.797) 5.837 2.833 ( -7.373 -0.920 4.583) 8.729 2.994 ( 2.911 3.396 5.572) 7.145 3.098 ( 5.212 2.204 3.096) 6.450 3.308 ( -1.227 1.280 -12.218) 12.346 3.451 ( -3.411 -4.425 -0.379) 5.600 3.636 ( 2.129 -0.464 -2.259) 3.139 3.853 ( -2.213 -3.216 -9.215) 10.007 4.042 ( 0.883 0.793 -7.916) 8.004 4.246 ( 4.865 -1.876 2.486) 5.777 4.377 ( 1.165 1.192 3.869) 4.213 4.598 ( 0.053 -0.125 -0.766) 0.778 4.955 ( -0.491 -1.343 -2.515) 2.893 5.052 ( -2.977 1.710 2.459) 4.223 5.232 ( -2.992 -5.362 -3.528) 7.082 5.972 ( -0.871 -0.801 2.932) 3.162 6.089 ( 2.553 1.984 -2.074) 3.841 6.464 ( -1.018 2.812 11.409) 11.794 7.142 ( -0.709 -0.389 -9.963) 9.996 ======================= Grid point 263 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 1.836 2.889 0.536) 3.464 1.693 ( -4.478 3.420 0.882) 5.704 1.736 ( 0.862 3.481 -4.468) 5.729 1.805 ( -0.183 1.272 -1.416) 1.912 2.310 ( 0.859 1.160 16.495) 16.558 2.570 ( -2.657 3.667 6.547) 7.961 2.746 ( -7.326 -1.226 5.409) 9.189 3.006 ( 3.011 -0.873 7.821) 8.426 3.112 ( 3.104 4.455 -1.374) 5.601 3.296 ( 0.769 -0.476 -11.651) 11.686 3.481 ( -1.818 -3.522 -2.581) 4.730 3.679 ( 3.045 -0.504 -1.456) 3.412 3.878 ( -1.373 -2.446 -9.836) 10.229 4.048 ( 1.593 -0.126 -8.881) 9.024 4.290 ( 2.689 4.566 5.256) 7.463 4.403 ( 4.074 -1.273 3.386) 5.448 4.601 ( 1.241 0.614 -1.213) 1.841 4.974 ( -0.425 0.457 -6.650) 6.679 5.011 ( -1.355 -2.891 6.123) 6.905 5.266 ( -3.361 -4.162 -4.031) 6.698 5.929 ( -4.654 1.150 4.325) 6.457 6.078 ( 0.639 2.480 -1.125) 2.797 6.450 ( 1.597 -0.375 11.384) 11.502 7.159 ( 1.348 -1.186 -10.681) 10.831 ======================= Grid point 264 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -1.471 7.426 3.649) 8.404 1.516 ( -7.285 7.672 3.443) 11.126 1.757 ( -0.511 -0.272 -4.367) 4.405 1.773 ( -0.399 -1.085 -4.520) 4.665 2.324 ( 1.100 -1.049 16.609) 16.679 2.456 ( -4.083 4.282 7.189) 9.311 2.696 ( -5.312 -2.394 2.036) 6.172 3.026 ( -1.104 4.473 -1.019) 4.718 3.104 ( 3.598 -2.871 6.874) 8.272 3.334 ( 2.835 -0.843 -11.385) 11.763 3.497 ( -2.097 -1.493 -6.435) 6.931 3.727 ( 4.011 -0.008 1.870) 4.426 3.890 ( -1.408 -1.383 -5.796) 6.123 4.090 ( 1.878 -2.383 -6.011) 6.733 4.203 ( 0.594 8.241 5.923) 10.166 4.475 ( 3.777 -0.311 0.182) 3.794 4.613 ( 2.752 1.376 -1.307) 3.343 4.965 ( 0.452 -1.338 -2.363) 2.753 5.082 ( 0.640 -5.198 -0.258) 5.244 5.274 ( -3.442 -2.785 -3.223) 5.476 5.843 ( -5.425 1.406 4.537) 7.211 6.012 ( -1.629 5.453 -1.012) 5.781 6.511 ( 2.687 -3.621 11.658) 12.500 7.205 ( 2.195 -1.495 -10.461) 10.793 ======================= Grid point 265 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -6.019 9.842 9.119) 14.706 1.340 ( -2.408 5.423 7.998) 9.959 1.694 ( -1.697 3.506 -5.494) 6.734 1.840 ( -0.028 -4.679 -5.462) 7.192 2.352 ( -0.826 -0.020 10.685) 10.717 2.366 ( -1.185 0.694 13.650) 13.719 2.665 ( -2.921 0.337 -2.148) 3.641 2.938 ( -1.235 3.222 0.446) 3.479 3.219 ( 2.495 -6.413 5.866) 9.042 3.362 ( 1.551 2.095 -12.038) 12.317 3.497 ( -1.586 -2.949 -7.191) 7.932 3.761 ( 4.113 3.831 4.810) 7.398 3.889 ( -2.373 -2.600 2.592) 4.372 4.080 ( 0.558 7.616 0.593) 7.659 4.165 ( 1.248 -3.998 -3.749) 5.621 4.495 ( 1.688 2.128 -2.152) 3.466 4.617 ( 1.355 1.478 -0.237) 2.019 5.046 ( 4.799 -4.393 -3.231) 7.264 5.159 ( -1.731 -4.882 -2.535) 5.767 5.283 ( -0.554 -2.551 -0.386) 2.639 5.752 ( -4.721 1.956 3.332) 6.100 5.877 ( -2.325 8.395 -0.425) 8.722 6.614 ( 1.901 -5.523 11.250) 12.676 7.248 ( 1.470 -0.826 -9.491) 9.639 ======================= Grid point 266 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.000 9.729 11.609) 15.147 1.278 ( -0.000 1.069 14.462) 14.502 1.627 ( -0.000 3.368 -7.756) 8.455 1.903 ( 0.000 -3.459 -3.086) 4.635 2.331 ( 0.000 -0.599 2.841) 2.904 2.374 ( -0.000 0.047 22.759) 22.759 2.602 ( -0.000 4.981 -4.013) 6.396 2.919 ( 0.000 -1.392 1.004) 1.717 3.313 ( -0.000 4.101 -11.849) 12.539 3.357 ( 0.000 -8.584 4.898) 9.883 3.550 ( 0.000 -4.654 -6.458) 7.960 3.702 ( -0.000 5.975 7.629) 9.691 3.925 ( 0.000 -3.235 5.972) 6.792 3.979 ( -0.000 6.553 -4.145) 7.754 4.233 ( 0.000 -3.406 -3.269) 4.721 4.461 ( -0.000 3.209 -4.544) 5.563 4.614 ( 0.000 -0.097 2.838) 2.840 5.162 ( 0.000 -2.814 -9.654) 10.056 5.202 ( 0.000 -5.149 4.538) 6.864 5.334 ( 0.000 -2.640 0.802) 2.759 5.674 ( -0.000 3.084 0.820) 3.191 5.723 ( -0.000 8.477 0.318) 8.483 6.714 ( 0.000 -5.598 10.188) 11.624 7.263 ( -0.000 0.197 -7.990) 7.993 ======================= Grid point 269 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 5.714 0.000 12.807) 14.024 1.564 ( 12.994 0.000 1.352) 13.064 1.742 ( 3.363 0.000 -3.137) 4.599 2.015 ( 1.768 0.000 -2.145) 2.780 2.392 ( 1.673 0.000 26.762) 26.814 2.667 ( 4.754 0.000 -0.476) 4.778 2.737 ( 8.387 0.000 -1.524) 8.524 3.051 ( 1.491 0.000 -0.723) 1.657 3.128 ( -2.069 -0.000 8.663) 8.906 3.387 ( -2.168 -0.000 1.203) 2.479 3.403 ( -3.332 -0.000 -3.560) 4.877 3.680 ( -2.549 -0.000 0.699) 2.643 3.754 ( 0.245 0.000 -12.193) 12.196 3.988 ( 0.332 0.000 2.298) 2.322 4.330 ( -2.471 -0.000 -9.775) 10.082 4.375 ( 3.022 0.000 -5.063) 5.896 4.447 ( -1.874 -0.000 11.573) 11.724 4.998 ( -4.942 -0.000 -0.501) 4.967 5.058 ( -4.183 -0.000 3.307) 5.333 5.158 ( -1.092 -0.000 -4.693) 4.818 5.884 ( 4.205 0.000 1.392) 4.429 6.098 ( 6.344 0.000 -6.363) 8.985 6.645 ( -4.622 -0.000 9.977) 10.995 7.152 ( -2.549 -0.000 -6.580) 7.057 ======================= Grid point 270 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 5.869 2.403 10.676) 12.417 1.706 ( 8.274 -0.283 0.018) 8.279 1.781 ( 2.049 -0.377 -1.554) 2.599 2.014 ( 1.395 2.878 -3.058) 4.425 2.406 ( 1.375 1.177 25.061) 25.127 2.687 ( 1.579 1.798 2.919) 3.775 2.799 ( -1.536 -0.493 1.271) 2.054 3.067 ( 1.447 0.191 0.517) 1.549 3.135 ( 4.065 0.316 9.069) 9.944 3.356 ( -2.827 1.205 -7.593) 8.191 3.376 ( -0.272 -0.077 0.375) 0.470 3.641 ( -0.069 0.964 -1.071) 1.443 3.767 ( -2.182 -1.789 -10.075) 10.462 4.020 ( 2.911 -1.681 -1.741) 3.785 4.259 ( 0.507 3.609 -4.039) 5.440 4.400 ( 3.061 0.591 1.504) 3.461 4.516 ( -0.004 -5.675 1.052) 5.772 4.940 ( -2.877 0.342 -0.178) 2.903 5.031 ( -3.888 -2.746 2.505) 5.379 5.143 ( -1.172 0.380 -5.316) 5.457 5.930 ( 1.184 -1.268 1.653) 2.397 6.144 ( 2.407 1.171 -6.497) 7.027 6.571 ( -2.962 2.798 10.953) 11.686 7.127 ( -1.831 -0.469 -7.271) 7.513 ======================= Grid point 271 (91/125) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 5.230 2.682 7.131) 9.241 1.767 ( 2.489 1.899 -0.012) 3.131 1.804 ( 1.267 -0.087 -0.541) 1.381 1.959 ( 0.613 5.991 -3.873) 7.160 2.388 ( 0.903 2.781 21.133) 21.334 2.651 ( -2.608 1.824 5.874) 6.681 2.750 ( -4.492 0.760 6.467) 7.910 3.049 ( -0.359 2.091 5.341) 5.747 3.207 ( 6.086 1.205 1.943) 6.501 3.304 ( -1.779 1.080 -7.445) 7.731 3.379 ( -0.276 -1.391 -1.344) 1.954 3.649 ( 1.184 -0.629 -2.399) 2.748 3.777 ( -1.263 -2.950 -10.810) 11.276 4.069 ( 1.691 0.371 -10.204) 10.349 4.284 ( 5.358 -1.886 1.983) 6.017 4.434 ( 4.202 1.446 5.252) 6.880 4.582 ( 1.030 -2.380 -1.120) 2.825 4.919 ( -1.681 -1.317 -0.216) 2.146 5.026 ( -3.290 -1.580 0.935) 3.767 5.123 ( -2.506 -1.542 -5.122) 5.907 5.942 ( -1.995 -0.630 2.541) 3.291 6.135 ( -0.054 1.379 -4.883) 5.075 6.501 ( -0.500 3.053 11.310) 11.726 7.124 ( -0.453 -1.064 -8.567) 8.644 ======================= Grid point 272 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 3.559 2.773 2.248) 5.040 1.710 ( -2.629 5.021 2.200) 6.080 1.808 ( 0.542 1.470 -1.200) 1.974 1.855 ( 0.005 7.303 -4.031) 8.342 2.357 ( 1.347 2.806 18.239) 18.503 2.585 ( -3.218 1.775 6.435) 7.410 2.662 ( -5.560 1.926 8.681) 10.487 3.035 ( 1.859 0.447 6.238) 6.525 3.192 ( -0.962 3.650 -1.929) 4.239 3.314 ( 2.848 -0.280 -8.398) 8.872 3.418 ( 0.363 -2.970 -0.315) 3.008 3.682 ( 0.856 -1.851 -2.888) 3.535 3.817 ( -0.424 -3.242 -10.771) 11.257 4.066 ( 0.415 0.915 -12.074) 12.115 4.402 ( 6.014 -2.343 2.529) 6.932 4.441 ( 3.084 4.420 7.071) 8.891 4.636 ( 4.187 -0.903 -1.262) 4.465 4.935 ( -2.095 -3.387 1.508) 4.258 4.986 ( -1.293 1.688 -3.174) 3.820 5.131 ( -4.983 -5.051 -4.081) 8.185 5.895 ( -3.966 1.404 4.344) 6.048 6.115 ( 0.041 1.334 -3.234) 3.499 6.472 ( 0.904 1.055 11.301) 11.386 7.150 ( 0.877 -1.885 -9.797) 10.015 ======================= Grid point 273 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -0.013 8.231 3.658) 9.007 1.572 ( -2.728 6.998 0.808) 7.554 1.762 ( 0.719 2.736 -4.809) 5.580 1.787 ( -0.762 2.170 -1.882) 2.972 2.342 ( 1.233 1.219 17.473) 17.559 2.491 ( -2.352 5.476 8.190) 10.129 2.604 ( -3.200 -2.238 4.683) 6.097 3.071 ( 1.993 -0.413 4.428) 4.873 3.113 ( -1.491 3.320 -0.649) 3.697 3.362 ( 2.916 -1.276 -9.370) 9.896 3.450 ( -1.180 -1.210 -3.199) 3.618 3.730 ( 0.917 -3.191 -1.120) 3.504 3.852 ( -0.497 -1.681 -8.573) 8.750 4.070 ( 0.251 -1.263 -8.720) 8.814 4.362 ( 1.664 9.202 6.993) 11.677 4.489 ( 2.022 -1.929 1.085) 2.998 4.706 ( 6.037 2.134 -1.786) 6.647 4.929 ( -2.707 -3.040 3.680) 5.488 5.012 ( 0.962 -3.196 -7.741) 8.430 5.146 ( -4.873 -5.713 -2.620) 7.953 5.820 ( -2.860 2.235 5.817) 6.856 6.078 ( -0.193 3.877 -2.475) 4.604 6.492 ( 1.093 -1.890 11.684) 11.887 7.197 ( 1.071 -2.300 -10.423) 10.727 ======================= Grid point 274 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -0.000 11.024 8.350) 13.829 1.435 ( -0.000 8.380 1.903) 8.593 1.738 ( -0.000 3.300 -3.789) 5.024 1.777 ( 0.000 -3.123 -6.026) 6.787 2.347 ( 0.000 -0.635 17.883) 17.894 2.394 ( -0.000 4.537 7.239) 8.543 2.625 ( 0.000 -2.536 1.200) 2.805 3.006 ( -0.000 5.941 -1.620) 6.158 3.145 ( 0.000 -4.590 5.525) 7.183 3.421 ( -0.000 2.231 -8.761) 9.041 3.428 ( 0.000 -3.351 -8.077) 8.745 3.800 ( 0.000 -4.398 2.248) 4.939 3.847 ( -0.000 1.653 -3.623) 3.983 4.112 ( 0.000 -3.592 -5.313) 6.413 4.220 ( -0.000 9.870 5.093) 11.107 4.518 ( 0.000 -0.319 -0.020) 0.320 4.682 ( -0.000 4.624 -1.996) 5.037 5.010 ( 0.000 -6.932 4.686) 8.367 5.058 ( 0.000 -3.173 -11.454) 11.886 5.204 ( 0.000 -5.666 -0.660) 5.704 5.763 ( -0.000 2.620 5.677) 6.252 5.989 ( -0.000 7.208 -1.630) 7.390 6.549 ( 0.000 -4.305 11.774) 12.537 7.237 ( 0.000 -1.831 -10.303) 10.464 ======================= Grid point 279 (95/125) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 5.148 0.000 9.668) 10.953 1.796 ( 5.709 0.000 -1.065) 5.807 1.799 ( 1.202 0.000 -0.604) 1.345 2.055 ( 1.284 0.000 -2.799) 3.080 2.440 ( 1.995 0.000 27.235) 27.308 2.668 ( -4.206 -0.000 6.528) 7.766 2.764 ( -4.492 -0.000 6.639) 8.016 3.084 ( 1.780 0.000 -2.115) 2.765 3.203 ( 4.998 0.000 4.549) 6.759 3.334 ( -2.575 -0.000 -7.262) 7.705 3.384 ( 0.446 0.000 2.094) 2.141 3.641 ( 0.358 0.000 -0.155) 0.390 3.742 ( -0.862 -0.000 -11.556) 11.588 4.051 ( 3.948 0.000 -5.927) 7.121 4.292 ( 0.204 0.000 -2.071) 2.081 4.454 ( 2.471 0.000 7.700) 8.087 4.494 ( 6.660 0.000 -4.937) 8.291 4.906 ( -2.706 -0.000 0.173) 2.712 4.955 ( -4.327 -0.000 2.411) 4.953 5.143 ( -0.095 -0.000 -6.617) 6.618 5.922 ( -0.829 -0.000 1.655) 1.851 6.158 ( -1.383 -0.000 -7.492) 7.619 6.565 ( -1.416 -0.000 10.951) 11.042 7.103 ( -1.207 -0.000 -6.723) 6.831 ======================= Grid point 280 (96/125) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 4.055 2.143 8.050) 9.265 1.807 ( 0.303 0.553 0.201) 0.662 1.839 ( 2.540 1.480 -1.042) 3.119 2.043 ( 0.833 3.400 -2.971) 4.591 2.445 ( 1.660 2.312 24.694) 24.857 2.605 ( -5.093 0.235 9.271) 10.580 2.708 ( -4.250 -0.218 9.459) 10.372 3.085 ( 1.282 2.318 0.154) 2.654 3.258 ( 1.011 -0.277 2.039) 2.292 3.301 ( -0.681 -0.079 -7.916) 7.946 3.378 ( 0.070 0.451 2.835) 2.871 3.657 ( 1.450 -0.020 -1.988) 2.461 3.740 ( -0.179 -1.071 -12.192) 12.240 4.093 ( 1.462 0.083 -12.656) 12.740 4.315 ( 2.994 -1.393 4.630) 5.687 4.508 ( 5.817 -0.131 5.780) 8.202 4.597 ( 6.554 -0.937 -3.363) 7.426 4.877 ( -2.490 -0.640 -0.059) 2.571 4.920 ( -5.304 -3.227 1.361) 6.356 5.127 ( -0.201 2.035 -6.862) 7.160 5.907 ( -2.194 -0.320 2.064) 3.029 6.127 ( -2.462 -0.017 -6.449) 6.903 6.538 ( -0.193 2.059 10.791) 10.987 7.101 ( -0.403 -1.067 -7.214) 7.303 ======================= Grid point 281 (97/125) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 2.330 2.925 4.853) 6.127 1.769 ( -0.724 4.664 2.017) 5.133 1.828 ( 0.244 1.338 -0.391) 1.415 1.973 ( 0.416 6.644 -3.778) 7.655 2.423 ( 1.648 3.154 21.196) 21.493 2.544 ( -3.465 -0.007 8.679) 9.346 2.651 ( -2.824 2.087 10.516) 11.087 3.066 ( 0.924 1.483 3.120) 3.576 3.218 ( -1.488 2.548 0.371) 2.974 3.330 ( 0.946 -1.219 -10.031) 10.149 3.396 ( 0.882 -1.817 4.175) 4.638 3.670 ( 0.510 -0.170 -3.386) 3.428 3.772 ( 0.276 -2.683 -11.958) 12.258 4.087 ( 0.028 1.346 -14.793) 14.854 4.388 ( 1.323 -3.397 6.207) 7.199 4.581 ( 6.777 3.269 5.278) 9.190 4.681 ( 5.438 -1.267 -0.513) 5.607 4.857 ( -4.075 -1.583 -0.478) 4.398 4.924 ( -3.795 -5.536 -1.291) 6.834 5.078 ( -0.814 3.127 -6.690) 7.429 5.872 ( -2.292 0.927 3.508) 4.292 6.114 ( -0.773 -0.801 -4.851) 4.977 6.504 ( 0.242 2.121 10.889) 11.096 7.125 ( 0.220 -2.114 -8.440) 8.704 ======================= Grid point 282 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.000 3.122 0.506) 3.163 1.659 ( -0.000 8.161 4.778) 9.457 1.810 ( -0.000 1.408 -0.817) 1.628 1.858 ( -0.000 7.976 -4.468) 9.142 2.385 ( -0.000 3.051 19.308) 19.548 2.531 ( 0.000 -0.337 6.257) 6.266 2.580 ( -0.000 3.656 9.796) 10.456 3.067 ( 0.000 -0.707 5.378) 5.424 3.162 ( -0.000 3.550 -1.525) 3.864 3.355 ( 0.000 -1.435 -11.010) 11.103 3.431 ( 0.000 -1.381 2.889) 3.202 3.687 ( 0.000 -2.140 -3.180) 3.833 3.817 ( 0.000 -2.658 -10.681) 11.007 4.068 ( -0.000 0.758 -12.617) 12.639 4.439 ( 0.000 -1.742 5.128) 5.416 4.535 ( -0.000 6.719 4.328) 7.992 4.803 ( -0.000 1.681 -2.656) 3.143 4.805 ( 0.000 -5.876 3.653) 6.919 5.004 ( 0.000 -7.011 -1.836) 7.247 5.025 ( -0.000 1.992 -7.804) 8.054 5.833 ( -0.000 1.863 5.327) 5.643 6.113 ( -0.000 0.855 -3.673) 3.772 6.486 ( -0.000 0.356 11.321) 11.327 7.165 ( 0.000 -2.600 -9.689) 10.032 ======================= Grid point 289 (99/125) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 2.180 0.000 8.147) 8.434 1.812 ( 0.044 0.000 0.426) 0.428 1.879 ( 1.319 0.000 -1.605) 2.077 2.078 ( 0.483 0.000 -2.528) 2.573 2.486 ( 1.296 0.000 26.574) 26.606 2.552 ( -3.182 -0.000 10.298) 10.778 2.655 ( -2.837 -0.000 11.743) 12.081 3.128 ( 1.132 0.000 -2.660) 2.891 3.252 ( -0.812 -0.000 3.019) 3.127 3.287 ( -0.203 -0.000 -8.496) 8.498 3.378 ( -0.481 -0.000 5.035) 5.058 3.679 ( 1.339 0.000 -2.815) 3.117 3.729 ( -0.159 -0.000 -12.595) 12.596 4.107 ( 0.516 0.000 -15.005) 15.014 4.325 ( 1.106 0.000 8.684) 8.754 4.600 ( 8.560 0.000 3.130) 9.114 4.688 ( 7.158 0.000 -3.084) 7.794 4.814 ( -7.174 -0.000 2.182) 7.498 4.837 ( -3.203 -0.000 -0.900) 3.327 5.146 ( 0.137 0.000 -7.441) 7.442 5.882 ( -1.392 -0.000 1.808) 2.282 6.090 ( -2.400 -0.000 -6.707) 7.123 6.553 ( -0.016 -0.000 10.368) 10.369 7.087 ( -0.218 -0.000 -6.612) 6.616 ======================= Grid point 290 (100/125) ======================= q-point: (-0.44 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -0.000 1.978 7.150) 7.418 1.807 ( -0.000 0.924 0.746) 1.187 1.866 ( -0.000 2.596 -0.816) 2.721 2.054 ( -0.000 3.461 -2.857) 4.488 2.479 ( -0.000 1.969 25.052) 25.129 2.522 ( -0.000 0.705 9.981) 10.006 2.643 ( 0.000 -0.424 11.818) 11.826 3.107 ( -0.000 2.808 -0.818) 2.924 3.238 ( -0.000 1.153 2.584) 2.829 3.309 ( 0.000 -2.037 -9.630) 9.843 3.378 ( 0.000 -0.723 5.421) 5.469 3.682 ( -0.000 0.673 -3.392) 3.458 3.740 ( 0.000 -1.575 -12.609) 12.707 4.104 ( -0.000 0.767 -15.881) 15.899 4.350 ( 0.000 -2.232 8.927) 9.202 4.696 ( -0.000 2.738 5.071) 5.763 4.698 ( 0.000 -0.418 0.707) 0.821 4.803 ( 0.000 -5.415 -2.064) 5.795 4.805 ( 0.000 -0.396 -2.468) 2.499 5.125 ( -0.000 2.645 -7.181) 7.653 5.869 ( -0.000 0.496 2.312) 2.365 6.086 ( 0.000 -1.437 -6.004) 6.174 6.538 ( -0.000 1.839 10.444) 10.604 7.097 ( 0.000 -1.425 -7.139) 7.280 ======================= Grid point 332 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.000 0.000 12.771) 12.771 1.360 ( 0.000 0.000 -11.368) 11.368 1.621 ( 0.000 0.000 14.251) 14.251 1.854 ( 0.000 0.000 -8.953) 8.953 2.396 ( 0.000 0.000 -0.510) 0.510 2.403 ( 0.000 0.000 -0.969) 0.969 2.922 ( 0.000 0.000 26.905) 26.905 2.983 ( 0.000 0.000 2.402) 2.402 3.068 ( 0.000 0.000 -6.212) 6.212 3.396 ( 0.000 0.000 -20.336) 20.336 3.590 ( 0.000 0.000 2.115) 2.115 3.647 ( 0.000 0.000 -3.046) 3.046 3.904 ( 0.000 0.000 14.270) 14.270 4.101 ( 0.000 0.000 5.857) 5.857 4.185 ( 0.000 0.000 -13.384) 13.384 4.208 ( 0.000 0.000 -4.803) 4.803 4.846 ( 0.000 0.000 12.096) 12.096 5.065 ( 0.000 0.000 -9.435) 9.435 5.357 ( 0.000 0.000 2.384) 2.384 5.384 ( 0.000 0.000 -0.234) 0.234 5.567 ( 0.000 0.000 0.126) 0.126 5.575 ( 0.000 0.000 -1.052) 1.052 6.979 ( 0.000 0.000 7.721) 7.721 7.124 ( 0.000 0.000 -6.824) 6.824 ======================= Grid point 333 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 7.488 -4.051 11.023) 13.927 1.415 ( 4.475 -2.991 -9.985) 11.344 1.609 ( 1.262 2.510 13.672) 13.957 1.837 ( 0.574 2.781 -8.942) 9.382 2.405 ( 2.788 -0.348 2.269) 3.612 2.464 ( 2.819 -3.857 -3.432) 5.882 2.891 ( -0.336 3.622 23.770) 24.047 2.986 ( 1.245 0.399 3.424) 3.665 3.083 ( 0.925 -0.853 -6.249) 6.374 3.328 ( 0.323 7.568 -17.415) 18.991 3.579 ( -2.251 -0.149 3.510) 4.172 3.667 ( -2.412 -3.224 -4.448) 6.000 3.932 ( -2.038 -5.115 12.480) 13.641 4.084 ( -0.575 1.173 4.770) 4.946 4.184 ( -1.015 1.336 -6.952) 7.151 4.222 ( 1.084 -2.524 -9.218) 9.619 4.799 ( -2.538 3.248 11.008) 11.754 5.011 ( -2.825 4.246 -9.886) 11.124 5.304 ( -4.406 0.953 2.227) 5.028 5.325 ( -5.650 -0.048 0.153) 5.652 5.664 ( 6.962 -4.200 0.571) 8.150 5.679 ( 8.444 -2.864 -1.077) 8.981 6.948 ( -1.908 2.348 8.374) 8.904 7.107 ( -1.605 0.973 -7.526) 7.757 ======================= Grid point 334 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 9.420 -5.203 7.812) 13.298 1.537 ( 4.636 -3.130 -3.789) 6.756 1.588 ( 3.432 2.452 8.190) 9.213 1.784 ( 0.834 5.157 -8.634) 10.092 2.476 ( 4.997 -2.213 4.916) 7.350 2.579 ( 5.033 -4.204 -4.945) 8.213 2.813 ( -0.775 5.037 19.374) 20.033 3.006 ( 2.494 0.062 4.353) 5.017 3.104 ( 0.320 0.097 -8.218) 8.225 3.217 ( 0.881 6.638 -12.740) 14.393 3.534 ( -3.377 1.227 5.532) 6.596 3.664 ( -3.945 -1.669 -5.709) 7.137 3.957 ( -4.890 -1.613 6.834) 8.557 4.066 ( -3.340 -0.287 -0.224) 3.360 4.153 ( 1.902 -0.262 2.276) 2.977 4.295 ( 0.389 -5.060 -8.033) 9.501 4.713 ( -2.246 3.233 8.157) 9.058 4.896 ( -3.194 4.483 -9.662) 11.120 5.244 ( -2.846 1.021 2.398) 3.859 5.271 ( -3.433 -0.636 -0.229) 3.499 5.820 ( 6.501 -4.052 0.625) 7.686 5.832 ( 7.749 -3.415 -0.624) 8.491 6.865 ( -3.304 3.774 9.867) 11.068 7.055 ( -2.842 1.921 -9.137) 9.760 ======================= Grid point 335 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 2.300 1.736 8.197) 8.689 1.600 ( 5.428 -2.802 2.934) 6.777 1.679 ( 4.641 -1.826 -4.236) 6.544 1.713 ( 1.611 4.259 -6.249) 7.732 2.586 ( 5.423 -2.650 6.726) 9.037 2.687 ( 3.438 0.350 5.338) 6.359 2.751 ( 1.473 0.378 6.481) 6.657 3.037 ( 0.995 0.881 -6.297) 6.435 3.070 ( 0.985 2.174 -2.428) 3.404 3.180 ( 0.846 0.964 -3.487) 3.715 3.471 ( -2.458 1.500 4.326) 5.197 3.624 ( -4.156 -0.143 -7.693) 8.746 3.880 ( -4.762 1.959 3.817) 6.410 3.980 ( -5.007 2.494 -5.187) 7.628 4.247 ( 2.080 -5.403 6.793) 8.925 4.364 ( -0.635 -3.623 -4.397) 5.733 4.656 ( -0.478 1.809 6.026) 6.310 4.819 ( -0.824 2.022 -9.503) 9.750 5.197 ( -1.694 1.196 3.710) 4.251 5.252 ( -1.599 -0.755 -1.799) 2.523 5.944 ( 5.226 -2.409 1.453) 5.935 5.967 ( 4.826 -3.252 -0.877) 5.885 6.761 ( -3.469 3.664 11.402) 12.468 6.983 ( -3.006 2.179 -10.826) 11.445 ======================= Grid point 336 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.674 0.871 4.499) 4.632 1.613 ( -0.053 2.515 -5.703) 6.233 1.728 ( 2.877 -1.069 1.175) 3.286 1.761 ( 1.560 -1.203 -1.816) 2.679 2.640 ( 0.552 0.928 15.214) 15.252 2.704 ( 2.230 -0.932 8.746) 9.074 2.814 ( 2.470 -1.124 -5.501) 6.134 2.995 ( -0.608 1.667 -15.521) 15.622 3.108 ( 2.250 -1.666 6.573) 7.144 3.160 ( -1.322 1.545 4.255) 4.716 3.441 ( -0.234 0.245 -0.482) 0.589 3.577 ( -2.199 0.395 -9.465) 9.725 3.810 ( -2.002 0.966 2.246) 3.160 3.899 ( -2.331 1.145 -5.798) 6.353 4.326 ( 0.496 -2.200 4.333) 4.884 4.387 ( -0.588 -0.854 -1.527) 1.845 4.643 ( 0.387 0.232 5.921) 5.938 4.803 ( 0.194 0.237 -9.298) 9.303 5.168 ( -0.572 0.555 5.040) 5.103 5.248 ( -0.496 -0.325 -3.098) 3.154 6.022 ( 2.436 -1.041 1.600) 3.095 6.042 ( 1.370 -1.179 -0.484) 1.872 6.684 ( -1.587 1.584 12.305) 12.507 6.927 ( -1.377 1.031 -11.931) 12.055 ======================= Grid point 342 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 12.073 0.000 8.340) 14.673 1.470 ( 7.148 0.000 -7.820) 10.594 1.654 ( 2.612 0.000 12.703) 12.969 1.870 ( 1.218 0.000 -8.513) 8.599 2.471 ( 5.745 0.000 -0.782) 5.798 2.474 ( 5.618 0.000 -0.860) 5.683 2.921 ( 0.083 0.000 23.240) 23.240 3.006 ( 1.784 0.000 1.704) 2.467 3.102 ( 2.559 0.000 -1.984) 3.239 3.411 ( 1.122 0.000 -19.378) 19.410 3.532 ( -4.289 -0.000 2.006) 4.735 3.581 ( -5.136 -0.000 -1.842) 5.456 3.859 ( -3.069 -0.000 12.353) 12.728 4.063 ( -3.167 -0.000 -1.615) 3.555 4.188 ( 0.391 0.000 -6.130) 6.143 4.229 ( 1.360 0.000 -4.589) 4.786 4.778 ( -4.369 -0.000 11.966) 12.739 4.999 ( -4.570 -0.000 -10.019) 11.012 5.234 ( -5.703 -0.000 1.425) 5.878 5.236 ( -5.815 -0.000 1.145) 5.927 5.744 ( 8.931 0.000 1.734) 9.098 5.788 ( 10.208 0.000 -2.797) 10.585 6.932 ( -3.350 -0.000 8.129) 8.792 7.086 ( -2.754 -0.000 -7.226) 7.733 ======================= Grid point 343 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 11.277 -1.906 5.088) 12.518 1.573 ( 6.163 -1.314 -2.943) 6.955 1.676 ( 4.024 2.217 9.199) 10.283 1.865 ( 1.610 3.063 -8.057) 8.769 2.542 ( 7.501 0.225 2.177) 7.813 2.601 ( 7.350 -3.298 -3.414) 8.749 2.884 ( -0.115 4.600 19.734) 20.264 3.040 ( 2.803 -0.419 1.913) 3.420 3.133 ( 3.102 1.008 -1.241) 3.490 3.339 ( 0.151 7.844 -12.870) 15.073 3.480 ( -5.009 -0.914 2.535) 5.688 3.559 ( -5.294 -3.986 -4.295) 7.897 3.846 ( -4.390 -3.278 8.564) 10.167 4.015 ( -4.651 0.042 -4.511) 6.479 4.185 ( 1.255 0.978 -0.187) 1.602 4.262 ( 2.075 -1.893 -5.657) 6.316 4.714 ( -3.178 1.221 10.141) 10.697 4.912 ( -3.777 3.092 -9.267) 10.474 5.183 ( -4.706 -1.690 1.302) 5.167 5.188 ( -4.484 -2.019 0.727) 4.971 5.862 ( 6.926 -1.816 1.980) 7.429 5.912 ( 7.985 -0.688 -3.045) 8.573 6.866 ( -3.932 2.313 9.077) 10.159 7.039 ( -3.251 1.058 -8.166) 8.852 ======================= Grid point 344 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 4.667 2.513 7.058) 8.826 1.646 ( 5.630 -0.796 1.832) 5.974 1.720 ( 4.905 -0.451 -0.274) 4.933 1.819 ( 1.817 5.567 -7.031) 9.150 2.641 ( 6.856 -0.610 4.483) 8.214 2.737 ( 5.985 -2.248 -2.445) 6.845 2.795 ( -0.690 5.199 15.530) 16.392 3.073 ( 1.972 1.138 -4.973) 5.469 3.134 ( 2.419 3.396 0.539) 4.204 3.243 ( 1.430 4.635 -2.787) 5.594 3.436 ( -3.704 -0.832 1.984) 4.283 3.545 ( -4.255 -2.421 -6.276) 7.959 3.811 ( -6.004 -1.103 4.290) 7.461 3.939 ( -5.143 1.246 -6.860) 8.664 4.230 ( 3.791 -2.616 4.832) 6.676 4.333 ( 2.783 -2.637 -4.551) 5.951 4.670 ( -1.026 1.008 7.252) 7.393 4.838 ( -1.282 2.080 -8.775) 9.109 5.154 ( -3.884 -1.492 2.047) 4.637 5.177 ( -3.917 -3.342 -0.314) 5.159 5.964 ( 3.821 -2.248 1.819) 4.792 6.005 ( 4.707 -0.856 -2.425) 5.364 6.773 ( -3.221 3.402 10.619) 11.607 6.977 ( -2.692 1.728 -9.774) 10.284 ======================= Grid point 345 (109/125) ======================= q-point: ( 0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 2.516 4.700 5.982) 8.013 1.684 ( 1.878 4.149 -3.939) 6.021 1.768 ( 1.486 2.021 -1.004) 2.702 1.777 ( 2.494 0.604 -1.569) 3.007 2.689 ( 1.265 3.861 13.616) 14.209 2.724 ( 1.041 0.719 9.368) 9.453 2.819 ( 0.922 -0.880 -4.162) 4.353 3.029 ( -0.586 3.603 -14.926) 15.366 3.143 ( 3.655 0.883 7.996) 8.836 3.208 ( 1.807 4.081 4.260) 6.170 3.418 ( -1.866 -1.298 -0.724) 2.386 3.539 ( -1.391 -1.975 -9.096) 9.411 3.764 ( -3.567 -1.731 2.368) 4.618 3.875 ( -2.447 -0.061 -7.598) 7.983 4.325 ( 4.128 -2.134 4.396) 6.397 4.396 ( 3.269 -0.498 -2.128) 3.932 4.654 ( 0.063 0.602 6.258) 6.287 4.811 ( -0.020 0.735 -8.791) 8.822 5.131 ( -3.395 -1.651 3.686) 5.277 5.186 ( -3.417 -3.800 -2.034) 5.500 6.019 ( 0.212 -1.238 1.939) 2.310 6.054 ( 1.421 -0.320 -1.630) 2.186 6.699 ( -0.942 2.309 11.861) 12.120 6.930 ( -0.775 1.092 -11.253) 11.332 ======================= Grid point 346 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 1.357 3.623 3.543) 5.246 1.627 ( 1.045 3.453 -5.426) 6.516 1.729 ( -2.296 3.318 2.167) 4.580 1.771 ( -0.788 2.034 -1.968) 2.938 2.647 ( 0.235 1.972 15.256) 15.385 2.697 ( -2.592 2.124 6.106) 6.965 2.795 ( -3.167 1.393 -0.453) 3.489 2.995 ( 0.546 0.633 -14.425) 14.449 3.135 ( -0.787 4.074 5.102) 6.576 3.195 ( 3.890 1.403 3.386) 5.345 3.418 ( -1.218 -1.565 0.092) 1.985 3.579 ( 1.860 -2.609 -11.104) 11.557 3.784 ( -0.002 -3.691 3.144) 4.848 3.891 ( 1.178 -2.833 -6.746) 7.411 4.382 ( 4.015 1.888 3.729) 5.795 4.435 ( 3.852 1.202 -1.051) 4.170 4.643 ( -0.100 0.817 5.931) 5.988 4.802 ( -0.087 0.539 -9.128) 9.144 5.125 ( -2.875 -2.947 4.793) 6.318 5.203 ( -3.162 -3.714 -3.155) 5.809 6.002 ( -2.968 1.034 2.996) 4.342 6.050 ( -1.019 1.406 -1.850) 2.537 6.690 ( 1.677 -0.542 12.327) 12.452 6.933 ( 1.555 -0.782 -11.915) 12.042 ======================= Grid point 347 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.146 1.751 5.711) 5.975 1.602 ( -4.281 5.618 3.887) 8.062 1.632 ( -0.321 -1.605 -5.916) 6.138 1.696 ( -3.013 4.219 -4.140) 6.635 2.586 ( -3.129 4.351 7.246) 9.012 2.653 ( -1.406 0.003 7.025) 7.165 2.732 ( -2.268 0.752 7.062) 7.456 3.016 ( 0.858 -1.914 -14.080) 14.236 3.056 ( -1.759 3.165 4.641) 5.886 3.195 ( 0.744 2.707 -6.239) 6.842 3.454 ( 1.017 -3.357 6.392) 7.292 3.649 ( 2.600 -2.344 -10.343) 10.919 3.866 ( 1.875 -4.938 4.592) 6.999 3.974 ( 2.412 -4.424 -5.706) 7.613 4.349 ( 1.801 7.411 6.969) 10.331 4.451 ( 3.279 3.439 -3.135) 5.693 4.643 ( 1.222 -0.493 5.150) 5.316 4.804 ( 0.805 -0.971 -9.817) 9.898 5.151 ( -2.015 -4.461 4.263) 6.491 5.222 ( -2.511 -3.771 -2.827) 5.341 5.924 ( -3.957 3.002 3.577) 6.121 5.982 ( -2.609 4.321 -2.178) 5.497 6.749 ( 2.676 -3.100 12.044) 12.721 6.985 ( 2.458 -2.255 -11.545) 12.017 ======================= Grid point 348 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -4.333 8.108 8.647) 12.621 1.517 ( -0.795 -1.519 9.239) 9.396 1.568 ( -2.996 5.926 -7.064) 9.695 1.698 ( -0.081 -4.976 -8.359) 9.728 2.481 ( -2.241 4.240 6.616) 8.172 2.596 ( -2.197 3.621 -4.271) 6.015 2.753 ( 0.407 -3.828 18.333) 18.732 2.991 ( -1.308 1.647 5.063) 5.483 3.088 ( 1.169 -4.543 -14.403) 15.147 3.151 ( -1.250 1.769 -9.871) 10.106 3.527 ( 1.444 -3.425 8.035) 8.853 3.705 ( 1.774 -0.997 -8.465) 8.706 3.966 ( 1.632 -4.706 5.485) 7.408 4.073 ( 1.790 -4.624 -5.044) 7.073 4.219 ( -0.291 9.888 9.888) 13.987 4.398 ( 1.094 6.781 -7.307) 10.028 4.687 ( 1.523 -2.655 6.711) 7.376 4.864 ( 2.232 -3.934 -10.499) 11.432 5.207 ( -0.733 -5.114 3.561) 6.275 5.263 ( -0.328 -4.130 -1.890) 4.554 5.815 ( -3.439 4.897 2.821) 6.615 5.859 ( -2.667 6.941 -1.510) 7.587 6.837 ( 1.819 -4.164 11.006) 11.907 7.050 ( 1.640 -2.487 -10.380) 10.799 ======================= Grid point 349 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.000 7.655 10.905) 13.323 1.454 ( -0.000 5.537 -9.554) 11.043 1.554 ( 0.000 -3.269 12.799) 13.210 1.774 ( 0.000 -4.752 -9.074) 10.243 2.411 ( -0.000 2.695 4.983) 5.665 2.514 ( -0.000 4.697 -4.946) 6.821 2.826 ( 0.000 -4.889 21.486) 22.035 2.971 ( 0.000 -0.076 4.421) 4.422 3.102 ( -0.000 2.041 -8.802) 9.035 3.203 ( 0.000 -7.882 -15.795) 17.652 3.581 ( 0.000 -1.931 6.283) 6.573 3.717 ( -0.000 1.119 -6.307) 6.406 4.044 ( 0.000 -3.664 5.790) 6.852 4.062 ( -0.000 9.362 11.581) 14.892 4.151 ( 0.000 -3.625 -4.871) 6.072 4.295 ( -0.000 6.656 -10.693) 12.595 4.753 ( 0.000 -4.235 9.187) 10.116 4.954 ( 0.000 -5.194 -10.662) 11.860 5.282 ( 0.000 -4.552 3.314) 5.631 5.329 ( 0.000 -3.634 -1.320) 3.866 5.700 ( -0.000 6.290 1.424) 6.449 5.721 ( -0.000 7.776 -0.597) 7.799 6.912 ( 0.000 -3.831 9.578) 10.316 7.095 ( 0.000 -1.883 -8.831) 9.030 ======================= Grid point 352 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 9.623 0.000 2.257) 9.884 1.641 ( 5.622 0.000 -0.144) 5.623 1.745 ( 4.012 0.000 7.659) 8.646 1.912 ( 1.958 0.000 -7.330) 7.587 2.654 ( 7.276 0.000 -0.261) 7.280 2.664 ( 7.978 0.000 -0.612) 8.001 2.932 ( 0.794 0.000 19.737) 19.753 3.067 ( 2.466 0.000 1.191) 2.738 3.197 ( 4.636 0.000 1.858) 4.995 3.403 ( -4.787 -0.000 -1.956) 5.171 3.410 ( -7.210 -0.000 1.493) 7.363 3.453 ( 2.089 0.000 -15.076) 15.220 3.768 ( -3.911 -0.000 8.504) 9.361 3.956 ( -4.617 -0.000 -7.508) 8.814 4.209 ( 1.566 0.000 -0.026) 1.566 4.274 ( 2.569 0.000 -4.841) 5.480 4.681 ( -2.540 -0.000 11.460) 11.738 4.890 ( -3.228 -0.000 -9.030) 9.590 5.106 ( -4.498 -0.000 1.491) 4.739 5.121 ( -3.641 -0.000 -0.306) 3.654 5.924 ( 4.529 0.000 2.676) 5.260 5.992 ( 5.128 0.000 -4.284) 6.682 6.836 ( -3.609 -0.000 9.120) 9.808 7.007 ( -2.959 -0.000 -7.998) 8.528 ======================= Grid point 353 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 4.937 1.493 3.835) 6.427 1.711 ( 5.780 -0.333 0.489) 5.811 1.781 ( 3.382 1.108 3.987) 5.345 1.912 ( 1.893 3.270 -6.615) 7.618 2.723 ( 5.007 0.641 2.520) 5.642 2.770 ( 4.374 -1.738 -1.822) 5.046 2.885 ( 0.319 6.179 18.569) 19.572 3.107 ( 1.924 -0.877 -0.198) 2.124 3.211 ( -0.564 3.060 -1.011) 3.272 3.318 ( 1.143 2.374 2.602) 3.703 3.378 ( -1.663 -1.228 -0.498) 2.127 3.482 ( -0.109 -0.702 -11.071) 11.094 3.724 ( -4.739 -0.750 5.657) 7.418 3.894 ( -4.229 0.693 -9.649) 10.557 4.249 ( 4.250 -1.439 3.318) 5.581 4.341 ( 4.623 -2.473 -5.048) 7.278 4.661 ( -0.867 -0.184 9.776) 9.816 4.847 ( -1.410 1.234 -8.131) 8.344 5.069 ( -4.316 -2.219 1.358) 5.039 5.089 ( -3.456 -1.343 -0.960) 3.830 5.972 ( 1.443 -1.195 2.647) 3.243 6.039 ( 1.723 -0.398 -4.190) 4.547 6.780 ( -2.375 2.004 9.971) 10.444 6.967 ( -2.000 0.853 -8.771) 9.036 ======================= Grid point 354 (116/125) ======================= q-point: ( 0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 3.341 5.069 6.161) 8.650 1.762 ( 3.084 1.732 -0.863) 3.641 1.801 ( 1.566 0.739 0.610) 1.836 1.862 ( 1.199 5.654 -5.154) 7.744 2.743 ( -0.775 1.284 6.065) 6.248 2.777 ( 0.239 4.886 8.818) 10.084 2.825 ( 0.983 1.299 6.108) 6.321 3.084 ( -0.624 4.400 -12.230) 13.012 3.188 ( 1.358 -1.104 9.385) 9.547 3.312 ( 2.744 4.597 5.595) 7.744 3.384 ( 0.486 -0.448 -1.839) 1.954 3.494 ( -0.217 -2.134 -11.469) 11.668 3.687 ( -3.275 -2.004 3.336) 5.086 3.842 ( -2.457 -0.113 -10.987) 11.259 4.355 ( 6.269 -2.571 4.517) 8.143 4.444 ( 6.010 -1.295 -3.704) 7.178 4.661 ( 0.416 0.003 7.866) 7.877 4.823 ( -0.062 0.675 -7.710) 7.740 5.051 ( -4.447 -2.100 1.281) 5.082 5.073 ( -4.348 -3.242 -1.094) 5.533 5.994 ( -1.211 -1.266 2.703) 3.221 6.053 ( -0.485 -0.708 -3.404) 3.510 6.726 ( -0.547 2.268 11.067) 11.311 6.937 ( -0.443 0.752 -10.081) 10.119 ======================= Grid point 355 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 2.183 6.244 4.180) 7.825 1.726 ( 1.390 6.157 -3.461) 7.198 1.769 ( -0.936 4.696 0.575) 4.823 1.799 ( -0.377 2.537 -1.611) 3.029 2.684 ( -1.648 2.166 9.511) 9.893 2.713 ( -0.626 4.105 7.278) 8.379 2.786 ( -2.323 2.400 5.618) 6.536 3.026 ( 0.392 2.628 -12.128) 12.415 3.203 ( 0.596 4.458 6.744) 8.106 3.272 ( 2.731 1.093 5.920) 6.610 3.386 ( -0.538 0.584 -3.232) 3.328 3.548 ( 1.079 -3.797 -13.020) 13.606 3.711 ( -0.877 -4.552 4.043) 6.151 3.850 ( -0.181 -3.028 -9.182) 9.670 4.459 ( 5.631 -0.596 3.230) 6.519 4.516 ( 5.285 1.813 -1.259) 5.727 4.669 ( 2.149 0.916 6.185) 6.611 4.820 ( 1.107 0.786 -7.977) 8.091 5.022 ( -5.363 -2.866 2.867) 6.723 5.074 ( -5.477 -4.991 -2.408) 7.792 5.977 ( -2.481 0.215 3.933) 4.655 6.050 ( -0.978 0.085 -3.396) 3.535 6.706 ( 0.947 0.458 11.941) 11.987 6.939 ( 0.973 -0.571 -11.263) 11.320 ======================= Grid point 356 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.919 5.313 3.050) 6.195 1.651 ( 0.083 4.349 -2.505) 5.020 1.660 ( -1.569 6.383 1.989) 6.867 1.737 ( -1.209 4.296 -3.172) 5.476 2.627 ( -1.730 4.087 5.044) 6.718 2.655 ( 0.142 1.766 5.955) 6.212 2.721 ( -1.814 1.656 12.301) 12.544 3.010 ( 0.454 0.224 -12.971) 12.981 3.112 ( -0.691 5.690 5.003) 7.608 3.272 ( 1.619 4.935 -7.859) 9.420 3.399 ( -0.260 -4.303 7.572) 8.714 3.624 ( 1.146 -3.890 -12.304) 12.955 3.793 ( 0.308 -6.038 5.225) 7.991 3.916 ( 0.472 -4.988 -6.917) 8.541 4.490 ( 2.704 6.281 4.064) 7.954 4.518 ( 1.531 1.042 1.211) 2.212 4.692 ( 4.131 2.165 2.375) 5.234 4.820 ( 1.637 1.327 -8.748) 8.998 5.024 ( -4.320 -6.089 3.949) 8.446 5.095 ( -4.164 -6.315 -3.001) 8.138 5.930 ( -1.811 2.219 5.103) 5.852 6.018 ( -0.869 2.769 -3.669) 4.678 6.734 ( 1.175 -2.021 12.328) 12.548 6.975 ( 1.164 -2.048 -11.745) 11.979 ======================= Grid point 357 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.000 2.031 5.606) 5.963 1.518 ( -0.000 8.777 7.350) 11.448 1.642 ( 0.000 -1.726 -6.960) 7.171 1.646 ( -0.000 6.087 -5.501) 8.204 2.541 ( -0.000 5.155 6.564) 8.346 2.627 ( -0.000 2.166 -1.811) 2.824 2.711 ( 0.000 -1.610 17.752) 17.825 3.028 ( -0.000 4.233 4.873) 6.454 3.032 ( 0.000 -2.717 -13.834) 14.098 3.200 ( -0.000 4.616 -11.341) 12.244 3.473 ( 0.000 -4.615 9.536) 10.594 3.685 ( 0.000 -2.851 -10.686) 11.059 3.890 ( 0.000 -6.028 5.588) 8.220 4.003 ( 0.000 -5.547 -5.617) 7.894 4.375 ( -0.000 9.626 8.195) 12.641 4.495 ( -0.000 4.111 -3.397) 5.333 4.685 ( -0.000 1.134 3.782) 3.948 4.835 ( 0.000 -1.711 -10.305) 10.446 5.100 ( 0.000 -6.946 4.165) 8.099 5.170 ( 0.000 -6.482 -2.678) 7.013 5.868 ( -0.000 4.154 4.716) 6.284 5.945 ( -0.000 5.723 -2.977) 6.450 6.787 ( 0.000 -3.633 11.964) 12.504 7.021 ( 0.000 -2.648 -11.378) 11.682 ======================= Grid point 362 (120/125) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 3.794 0.000 2.459) 4.521 1.778 ( 4.647 0.000 -0.663) 4.694 1.828 ( 2.358 0.000 5.813) 6.273 1.962 ( 1.786 0.000 -6.124) 6.379 2.764 ( 0.540 0.000 3.082) 3.129 2.801 ( 1.870 0.000 -0.204) 1.881 2.958 ( 1.257 0.000 22.174) 22.210 3.090 ( -0.141 -0.000 2.530) 2.534 3.199 ( -3.855 -0.000 -4.657) 6.046 3.355 ( 1.105 0.000 -10.030) 10.091 3.375 ( 3.511 0.000 8.598) 9.287 3.499 ( 0.844 0.000 -8.121) 8.165 3.670 ( -3.296 -0.000 4.398) 5.496 3.851 ( -3.515 -0.000 -12.069) 12.570 4.304 ( 6.445 0.000 3.278) 7.231 4.392 ( 7.149 0.000 -5.087) 8.774 4.655 ( 0.250 0.000 10.521) 10.524 4.838 ( -1.331 -0.000 -7.043) 7.168 4.997 ( -4.304 -0.000 1.950) 4.725 5.043 ( -2.484 -0.000 -3.189) 4.042 5.965 ( -0.893 -0.000 2.757) 2.898 6.037 ( -1.195 -0.000 -4.671) 4.822 6.772 ( -1.333 -0.000 9.771) 9.861 6.953 ( -1.208 -0.000 -8.358) 8.445 ======================= Grid point 363 (121/125) ======================= q-point: ( 0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 2.777 1.783 3.311) 4.675 1.817 ( 2.426 0.990 -0.718) 2.717 1.836 ( 1.154 1.797 4.322) 4.821 1.953 ( 1.265 3.739 -5.638) 6.882 2.741 ( -2.411 1.281 5.869) 6.472 2.801 ( -1.150 0.521 0.134) 1.270 2.914 ( 1.414 5.926 18.088) 19.087 3.136 ( -1.576 2.766 -4.461) 5.481 3.144 ( 1.189 -4.110 4.004) 5.860 3.381 ( 0.582 1.402 3.850) 4.138 3.405 ( 2.287 -0.919 -4.463) 5.098 3.485 ( -0.163 1.191 -5.897) 6.018 3.636 ( -1.849 -0.169 1.556) 2.422 3.810 ( -2.402 0.015 -14.060) 14.264 4.411 ( 7.684 -1.546 4.993) 9.293 4.511 ( 8.365 -1.520 -4.805) 9.766 4.669 ( 1.492 -0.503 8.687) 8.829 4.819 ( -1.462 -0.176 -5.692) 5.879 4.952 ( -5.174 -1.657 2.080) 5.817 5.013 ( -2.425 0.315 -4.314) 4.959 5.954 ( -2.033 -0.995 2.726) 3.543 6.021 ( -2.125 -1.100 -4.203) 4.837 6.749 ( -0.358 1.400 10.208) 10.310 6.940 ( -0.347 0.256 -8.887) 8.898 ======================= Grid point 364 (122/125) ======================= q-point: ( 0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 1.715 5.927 5.259) 8.107 1.802 ( 0.164 2.841 1.227) 3.099 1.819 ( 0.281 1.684 -0.462) 1.769 1.879 ( 0.360 7.103 -5.193) 8.806 2.686 ( -1.786 1.677 6.880) 7.303 2.761 ( -1.221 2.358 0.703) 2.746 2.833 ( 0.235 5.788 15.727) 16.760 3.079 ( 0.175 3.427 -8.353) 9.031 3.227 ( 1.435 -4.293 7.787) 9.007 3.310 ( -1.262 5.464 8.015) 9.782 3.440 ( 1.971 2.570 -3.854) 5.034 3.496 ( -0.087 -3.450 -13.941) 14.362 3.639 ( -0.872 -2.863 2.776) 4.082 3.804 ( -0.737 -1.985 -12.490) 12.668 4.508 ( 3.812 -0.610 5.805) 6.972 4.613 ( 5.819 1.348 -4.104) 7.247 4.720 ( 5.108 -0.913 6.085) 7.997 4.823 ( -0.273 -2.552 -3.363) 4.230 4.909 ( -6.683 -2.749 0.739) 7.264 4.964 ( -3.527 1.060 -4.587) 5.883 5.945 ( -1.599 -0.902 3.827) 4.244 6.024 ( -1.003 -1.724 -4.166) 4.619 6.727 ( 0.217 1.206 11.131) 11.198 6.939 ( 0.248 -0.324 -10.106) 10.114 ======================= Grid point 365 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -0.000 6.827 3.547) 7.693 1.740 ( -0.000 5.261 3.200) 6.158 1.758 ( -0.000 8.113 -5.057) 9.560 1.786 ( -0.000 2.886 -1.623) 3.311 2.652 ( -0.000 1.442 5.423) 5.612 2.707 ( -0.000 3.683 1.374) 3.931 2.753 ( -0.000 4.262 16.685) 17.221 3.034 ( -0.000 2.400 -11.032) 11.290 3.203 ( -0.000 6.481 6.522) 9.194 3.317 ( 0.000 -5.279 9.263) 10.661 3.376 ( -0.000 6.025 -8.252) 10.218 3.565 ( 0.000 -4.630 -13.740) 14.499 3.702 ( 0.000 -5.583 4.998) 7.494 3.847 ( 0.000 -4.025 -9.246) 10.084 4.532 ( -0.000 0.014 4.274) 4.274 4.597 ( -0.000 4.755 -0.506) 4.782 4.773 ( -0.000 2.619 2.283) 3.475 4.881 ( -0.000 3.901 -6.823) 7.860 4.881 ( 0.000 -6.862 3.837) 7.862 4.953 ( 0.000 -7.273 -3.202) 7.947 5.939 ( -0.000 0.424 5.156) 5.174 6.034 ( -0.000 0.007 -4.339) 4.339 6.721 ( 0.000 -0.358 12.014) 12.019 6.955 ( 0.000 -1.349 -11.254) 11.335 ======================= Grid point 372 (124/125) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 1.008 0.000 1.235) 1.594 1.849 ( 1.164 0.000 -1.453) 1.861 1.872 ( 1.092 0.000 6.983) 7.067 1.997 ( 0.842 0.000 -5.343) 5.409 2.723 ( -1.931 -0.000 6.424) 6.708 2.786 ( -1.371 -0.000 0.942) 1.664 2.988 ( 0.780 0.000 23.453) 23.466 3.103 ( 0.764 0.000 0.520) 0.924 3.155 ( -0.117 -0.000 -4.631) 4.632 3.401 ( 1.697 0.000 -15.727) 15.818 3.406 ( -0.535 -0.000 11.303) 11.316 3.488 ( -1.115 -0.000 0.822) 1.385 3.624 ( -0.491 -0.000 -1.674) 1.745 3.783 ( -1.550 -0.000 -16.137) 16.211 4.493 ( 5.977 0.000 7.375) 9.493 4.612 ( 8.777 0.000 -4.697) 9.955 4.685 ( 2.122 0.000 5.096) 5.520 4.782 ( -3.995 -0.000 -4.189) 5.788 4.878 ( -4.692 -0.000 4.607) 6.576 4.999 ( -0.896 -0.000 -7.131) 7.187 5.921 ( -1.534 -0.000 2.283) 2.750 5.981 ( -1.956 -0.000 -4.030) 4.480 6.757 ( -0.138 -0.000 9.792) 9.793 6.938 ( -0.165 -0.000 -8.335) 8.337 ======================= Grid point 373 (125/125) ======================= q-point: (-0.44 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -0.000 0.641 1.024) 1.208 1.846 ( -0.000 1.251 -1.098) 1.665 1.851 ( -0.000 3.622 6.673) 7.593 1.971 ( -0.000 4.067 -5.268) 6.655 2.698 ( -0.000 1.356 7.016) 7.146 2.773 ( -0.000 0.597 0.548) 0.811 2.933 ( -0.000 6.106 18.144) 19.144 3.123 ( -0.000 1.539 -1.345) 2.044 3.167 ( 0.000 -3.629 1.063) 3.781 3.375 ( -0.000 3.477 10.512) 11.072 3.437 ( 0.000 -2.856 -17.250) 17.485 3.479 ( -0.000 0.176 3.286) 3.291 3.616 ( -0.000 0.345 -1.682) 1.717 3.777 ( 0.000 -0.669 -15.606) 15.620 4.533 ( -0.000 0.050 8.851) 8.851 4.691 ( -0.000 1.610 -6.640) 6.833 4.723 ( 0.000 -2.640 1.645) 3.110 4.761 ( 0.000 -4.419 -2.090) 4.888 4.832 ( -0.000 1.098 6.745) 6.834 4.979 ( -0.000 1.811 -7.570) 7.784 5.918 ( 0.000 -0.909 2.785) 2.930 5.985 ( 0.000 -1.951 -4.055) 4.500 6.747 ( -0.000 1.118 10.199) 10.260 6.937 ( 0.000 -0.074 -8.869) 8.869 =================== 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 3/17496 10.0 527.541 599.596 380.798 0.000 0.000 0.000 3/17496 20.0 97.297 105.467 72.712 0.000 0.000 0.000 3/17496 30.0 33.763 36.054 29.849 0.000 0.000 0.000 3/17496 40.0 16.753 17.907 17.689 0.000 0.000 0.000 3/17496 50.0 10.362 11.162 12.496 0.000 0.000 0.000 3/17496 60.0 7.330 7.963 9.704 0.000 0.000 0.000 3/17496 70.0 5.641 6.172 7.973 0.000 0.000 0.000 3/17496 80.0 4.587 5.047 6.796 0.000 0.000 0.000 3/17496 90.0 3.872 4.279 5.940 0.000 0.000 0.000 3/17496 100.0 3.357 3.722 5.287 0.000 0.000 0.000 3/17496 110.0 2.968 3.300 4.770 0.000 0.000 0.000 3/17496 120.0 2.664 2.968 4.350 0.000 0.000 0.000 3/17496 130.0 2.418 2.699 4.000 0.000 0.000 0.000 3/17496 140.0 2.217 2.477 3.705 0.000 0.000 0.000 3/17496 150.0 2.047 2.290 3.451 0.000 0.000 0.000 3/17496 160.0 1.903 2.131 3.231 0.000 0.000 0.000 3/17496 170.0 1.778 1.993 3.038 0.000 0.000 0.000 3/17496 180.0 1.670 1.872 2.867 0.000 0.000 0.000 3/17496 190.0 1.574 1.766 2.714 0.000 0.000 0.000 3/17496 200.0 1.489 1.672 2.577 0.000 0.000 0.000 3/17496 210.0 1.413 1.587 2.453 0.000 0.000 0.000 3/17496 220.0 1.345 1.510 2.341 0.000 0.000 0.000 3/17496 230.0 1.283 1.441 2.239 0.000 0.000 0.000 3/17496 240.0 1.226 1.378 2.145 0.000 0.000 0.000 3/17496 250.0 1.175 1.321 2.059 0.000 0.000 0.000 3/17496 260.0 1.127 1.268 1.980 0.000 0.000 0.000 3/17496 270.0 1.084 1.219 1.906 0.000 0.000 0.000 3/17496 280.0 1.044 1.174 1.838 0.000 0.000 0.000 3/17496 290.0 1.006 1.132 1.774 0.000 0.000 0.000 3/17496 300.0 0.972 1.093 1.715 0.000 0.000 0.000 3/17496 310.0 0.939 1.057 1.660 0.000 0.000 0.000 3/17496 320.0 0.909 1.023 1.608 0.000 0.000 0.000 3/17496 330.0 0.881 0.991 1.559 0.000 0.000 0.000 3/17496 340.0 0.854 0.962 1.513 0.000 0.000 0.000 3/17496 350.0 0.829 0.933 1.470 0.000 0.000 0.000 3/17496 360.0 0.806 0.907 1.429 0.000 0.000 0.000 3/17496 370.0 0.783 0.882 1.390 0.000 0.000 0.000 3/17496 380.0 0.762 0.858 1.354 0.000 0.000 0.000 3/17496 390.0 0.742 0.836 1.319 0.000 0.000 0.000 3/17496 400.0 0.723 0.815 1.286 0.000 0.000 0.000 3/17496 410.0 0.705 0.795 1.255 0.000 0.000 0.000 3/17496 420.0 0.688 0.775 1.225 0.000 0.000 0.000 3/17496 430.0 0.672 0.757 1.196 0.000 0.000 0.000 3/17496 440.0 0.657 0.740 1.169 0.000 0.000 0.000 3/17496 450.0 0.642 0.723 1.143 0.000 0.000 0.000 3/17496 460.0 0.628 0.707 1.118 0.000 0.000 0.000 3/17496 470.0 0.614 0.692 1.095 0.000 0.000 0.000 3/17496 480.0 0.601 0.677 1.072 0.000 0.000 0.000 3/17496 490.0 0.589 0.663 1.050 0.000 0.000 0.000 3/17496 500.0 0.577 0.650 1.029 0.000 0.000 0.000 3/17496 510.0 0.565 0.637 1.009 0.000 0.000 0.000 3/17496 520.0 0.554 0.625 0.989 0.000 0.000 0.000 3/17496 530.0 0.544 0.613 0.971 0.000 0.000 0.000 3/17496 540.0 0.534 0.601 0.953 0.000 0.000 0.000 3/17496 550.0 0.524 0.590 0.935 0.000 0.000 0.000 3/17496 560.0 0.514 0.580 0.919 0.000 0.000 0.000 3/17496 570.0 0.505 0.569 0.903 0.000 0.000 0.000 3/17496 580.0 0.496 0.559 0.887 0.000 0.000 0.000 3/17496 590.0 0.488 0.550 0.872 0.000 0.000 0.000 3/17496 600.0 0.480 0.541 0.858 0.000 0.000 0.000 3/17496 610.0 0.472 0.532 0.844 0.000 0.000 0.000 3/17496 620.0 0.464 0.523 0.830 0.000 0.000 0.000 3/17496 630.0 0.457 0.515 0.817 0.000 0.000 0.000 3/17496 640.0 0.450 0.507 0.804 0.000 0.000 0.000 3/17496 650.0 0.443 0.499 0.792 0.000 0.000 0.000 3/17496 660.0 0.436 0.491 0.780 0.000 0.000 0.000 3/17496 670.0 0.429 0.484 0.768 0.000 0.000 0.000 3/17496 680.0 0.423 0.477 0.757 0.000 0.000 0.000 3/17496 690.0 0.417 0.470 0.746 0.000 0.000 0.000 3/17496 700.0 0.411 0.463 0.735 0.000 0.000 0.000 3/17496 710.0 0.405 0.456 0.725 0.000 0.000 0.000 3/17496 720.0 0.399 0.450 0.715 0.000 0.000 0.000 3/17496 730.0 0.394 0.444 0.705 0.000 0.000 0.000 3/17496 740.0 0.388 0.438 0.695 0.000 0.000 0.000 3/17496 750.0 0.383 0.432 0.686 0.000 0.000 0.000 3/17496 760.0 0.378 0.426 0.677 0.000 0.000 0.000 3/17496 770.0 0.373 0.421 0.668 0.000 0.000 0.000 3/17496 780.0 0.368 0.415 0.660 0.000 0.000 0.000 3/17496 790.0 0.364 0.410 0.651 0.000 0.000 0.000 3/17496 800.0 0.359 0.405 0.643 0.000 0.000 0.000 3/17496 810.0 0.355 0.400 0.635 0.000 0.000 0.000 3/17496 820.0 0.350 0.395 0.628 0.000 0.000 0.000 3/17496 830.0 0.346 0.390 0.620 0.000 0.000 0.000 3/17496 840.0 0.342 0.386 0.613 0.000 0.000 0.000 3/17496 850.0 0.338 0.381 0.605 0.000 0.000 0.000 3/17496 860.0 0.334 0.377 0.598 0.000 0.000 0.000 3/17496 870.0 0.330 0.372 0.592 0.000 0.000 0.000 3/17496 880.0 0.326 0.368 0.585 0.000 0.000 0.000 3/17496 890.0 0.323 0.364 0.578 0.000 0.000 0.000 3/17496 900.0 0.319 0.360 0.572 0.000 0.000 0.000 3/17496 910.0 0.316 0.356 0.566 0.000 0.000 0.000 3/17496 920.0 0.312 0.352 0.559 0.000 0.000 0.000 3/17496 930.0 0.309 0.348 0.553 0.000 0.000 0.000 3/17496 940.0 0.306 0.344 0.548 0.000 0.000 0.000 3/17496 950.0 0.302 0.341 0.542 0.000 0.000 0.000 3/17496 960.0 0.299 0.337 0.536 0.000 0.000 0.000 3/17496 970.0 0.296 0.334 0.531 0.000 0.000 0.000 3/17496 980.0 0.293 0.330 0.525 0.000 0.000 0.000 3/17496 990.0 0.290 0.327 0.520 0.000 0.000 0.000 3/17496 1000.0 0.287 0.324 0.515 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:55:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|