----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:32:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.089162710000000 4.089162710000000 3.780811690000000 b 4.089162710000000 -4.089162710000000 3.780811690000000 c 4.089162710000000 4.089162710000000 -3.780811690000000 Atomic positions (fractional): *1 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 2 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 *3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 *5 I 0.68149133779430 0.18149133779430 0.86298267558860 126.904 6 I 0.18149133779430 0.31850866220570 0.50000000000000 126.904 7 I 0.81850866220570 0.68149133779430 0.50000000000000 126.904 8 I 0.31850866220570 0.81850866220570 0.13701732441140 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.178325420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.178325420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.561623380000000 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 1 2 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 2 3 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 2 *5 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 3 6 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 4 7 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 3 8 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 4 *9 I 0.18149133779430 0.68149133779430 0.00000000000000 126.904 > 5 10 I 0.31850866220570 0.18149133779430 0.00000000000000 126.904 > 6 11 I 0.18149133779430 0.31850866220570 0.50000000000000 126.904 > 7 12 I 0.31850866220570 0.81850866220570 0.50000000000000 126.904 > 8 13 I 0.68149133779430 0.18149133779430 0.50000000000000 126.904 > 5 14 I 0.81850866220570 0.68149133779430 0.50000000000000 126.904 > 6 15 I 0.68149133779430 0.81850866220570 0.00000000000000 126.904 > 7 16 I 0.81850866220570 0.31850866220570 0.00000000000000 126.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.356650840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.356650840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.123246760000001 Atomic positions (fractional): *1 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 1 9 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 2 10 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 2 11 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 2 12 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 2 13 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 2 14 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 2 15 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 2 16 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 2 17 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 1 18 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 1 19 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 1 20 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 1 21 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 1 22 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 1 23 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 1 24 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 2 26 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 2 27 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 2 28 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 2 29 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 2 30 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 2 31 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 2 32 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 2 *33 Ag 0.00000000000000 0.25000000000000 0.37500000000000 107.868 > 3 34 Ag 0.50000000000000 0.25000000000000 0.37500000000000 107.868 > 3 35 Ag 0.00000000000000 0.75000000000000 0.37500000000000 107.868 > 3 36 Ag 0.50000000000000 0.75000000000000 0.37500000000000 107.868 > 3 37 Ag 0.00000000000000 0.25000000000000 0.87500000000000 107.868 > 3 38 Ag 0.50000000000000 0.25000000000000 0.87500000000000 107.868 > 3 39 Ag 0.00000000000000 0.75000000000000 0.87500000000000 107.868 > 3 40 Ag 0.50000000000000 0.75000000000000 0.87500000000000 107.868 > 3 41 Ag 0.25000000000000 0.00000000000000 0.37500000000000 107.868 > 4 42 Ag 0.75000000000000 0.00000000000000 0.37500000000000 107.868 > 4 43 Ag 0.25000000000000 0.50000000000000 0.37500000000000 107.868 > 4 44 Ag 0.75000000000000 0.50000000000000 0.37500000000000 107.868 > 4 45 Ag 0.25000000000000 0.00000000000000 0.87500000000000 107.868 > 4 46 Ag 0.75000000000000 0.00000000000000 0.87500000000000 107.868 > 4 47 Ag 0.25000000000000 0.50000000000000 0.87500000000000 107.868 > 4 48 Ag 0.75000000000000 0.50000000000000 0.87500000000000 107.868 > 4 49 Ag 0.25000000000000 0.00000000000000 0.12500000000000 107.868 > 3 50 Ag 0.75000000000000 0.00000000000000 0.12500000000000 107.868 > 3 51 Ag 0.25000000000000 0.50000000000000 0.12500000000000 107.868 > 3 52 Ag 0.75000000000000 0.50000000000000 0.12500000000000 107.868 > 3 53 Ag 0.25000000000000 0.00000000000000 0.62500000000000 107.868 > 3 54 Ag 0.75000000000000 0.00000000000000 0.62500000000000 107.868 > 3 55 Ag 0.25000000000000 0.50000000000000 0.62500000000000 107.868 > 3 56 Ag 0.75000000000000 0.50000000000000 0.62500000000000 107.868 > 3 57 Ag 0.00000000000000 0.25000000000000 0.12500000000000 107.868 > 4 58 Ag 0.50000000000000 0.25000000000000 0.12500000000000 107.868 > 4 59 Ag 0.00000000000000 0.75000000000000 0.12500000000000 107.868 > 4 60 Ag 0.50000000000000 0.75000000000000 0.12500000000000 107.868 > 4 61 Ag 0.00000000000000 0.25000000000000 0.62500000000000 107.868 > 4 62 Ag 0.50000000000000 0.25000000000000 0.62500000000000 107.868 > 4 63 Ag 0.00000000000000 0.75000000000000 0.62500000000000 107.868 > 4 64 Ag 0.50000000000000 0.75000000000000 0.62500000000000 107.868 > 4 *65 I 0.09074566889715 0.34074566889715 0.00000000000000 126.904 > 5 66 I 0.59074566889715 0.34074566889715 0.00000000000000 126.904 > 5 67 I 0.09074566889715 0.84074566889715 0.00000000000000 126.904 > 5 68 I 0.59074566889715 0.84074566889715 0.00000000000000 126.904 > 5 69 I 0.09074566889715 0.34074566889715 0.50000000000000 126.904 > 5 70 I 0.59074566889715 0.34074566889715 0.50000000000000 126.904 > 5 71 I 0.09074566889715 0.84074566889715 0.50000000000000 126.904 > 5 72 I 0.59074566889715 0.84074566889715 0.50000000000000 126.904 > 5 73 I 0.15925433110285 0.09074566889715 0.00000000000000 126.904 > 6 74 I 0.65925433110285 0.09074566889715 0.00000000000000 126.904 > 6 75 I 0.15925433110285 0.59074566889715 0.00000000000000 126.904 > 6 76 I 0.65925433110285 0.59074566889715 0.00000000000000 126.904 > 6 77 I 0.15925433110285 0.09074566889715 0.50000000000000 126.904 > 6 78 I 0.65925433110285 0.09074566889715 0.50000000000000 126.904 > 6 79 I 0.15925433110285 0.59074566889715 0.50000000000000 126.904 > 6 80 I 0.65925433110285 0.59074566889715 0.50000000000000 126.904 > 6 81 I 0.09074566889715 0.15925433110285 0.25000000000000 126.904 > 7 82 I 0.59074566889715 0.15925433110285 0.25000000000000 126.904 > 7 83 I 0.09074566889715 0.65925433110285 0.25000000000000 126.904 > 7 84 I 0.59074566889715 0.65925433110285 0.25000000000000 126.904 > 7 85 I 0.09074566889715 0.15925433110285 0.75000000000000 126.904 > 7 86 I 0.59074566889715 0.15925433110285 0.75000000000000 126.904 > 7 87 I 0.09074566889715 0.65925433110285 0.75000000000000 126.904 > 7 88 I 0.59074566889715 0.65925433110285 0.75000000000000 126.904 > 7 89 I 0.15925433110285 0.40925433110285 0.25000000000000 126.904 > 8 90 I 0.65925433110285 0.40925433110285 0.25000000000000 126.904 > 8 91 I 0.15925433110285 0.90925433110285 0.25000000000000 126.904 > 8 92 I 0.65925433110285 0.90925433110285 0.25000000000000 126.904 > 8 93 I 0.15925433110285 0.40925433110285 0.75000000000000 126.904 > 8 94 I 0.65925433110285 0.40925433110285 0.75000000000000 126.904 > 8 95 I 0.15925433110285 0.90925433110285 0.75000000000000 126.904 > 8 96 I 0.65925433110285 0.90925433110285 0.75000000000000 126.904 > 8 97 I 0.34074566889715 0.09074566889715 0.25000000000000 126.904 > 5 98 I 0.84074566889715 0.09074566889715 0.25000000000000 126.904 > 5 99 I 0.34074566889715 0.59074566889715 0.25000000000000 126.904 > 5 100 I 0.84074566889715 0.59074566889715 0.25000000000000 126.904 > 5 101 I 0.34074566889715 0.09074566889715 0.75000000000000 126.904 > 5 102 I 0.84074566889715 0.09074566889715 0.75000000000000 126.904 > 5 103 I 0.34074566889715 0.59074566889715 0.75000000000000 126.904 > 5 104 I 0.84074566889715 0.59074566889715 0.75000000000000 126.904 > 5 105 I 0.40925433110285 0.34074566889715 0.25000000000000 126.904 > 6 106 I 0.90925433110285 0.34074566889715 0.25000000000000 126.904 > 6 107 I 0.40925433110285 0.84074566889715 0.25000000000000 126.904 > 6 108 I 0.90925433110285 0.84074566889715 0.25000000000000 126.904 > 6 109 I 0.40925433110285 0.34074566889715 0.75000000000000 126.904 > 6 110 I 0.90925433110285 0.34074566889715 0.75000000000000 126.904 > 6 111 I 0.40925433110285 0.84074566889715 0.75000000000000 126.904 > 6 112 I 0.90925433110285 0.84074566889715 0.75000000000000 126.904 > 6 113 I 0.34074566889715 0.40925433110285 0.00000000000000 126.904 > 7 114 I 0.84074566889715 0.40925433110285 0.00000000000000 126.904 > 7 115 I 0.34074566889715 0.90925433110285 0.00000000000000 126.904 > 7 116 I 0.84074566889715 0.90925433110285 0.00000000000000 126.904 > 7 117 I 0.34074566889715 0.40925433110285 0.50000000000000 126.904 > 7 118 I 0.84074566889715 0.40925433110285 0.50000000000000 126.904 > 7 119 I 0.34074566889715 0.90925433110285 0.50000000000000 126.904 > 7 120 I 0.84074566889715 0.90925433110285 0.50000000000000 126.904 > 7 121 I 0.40925433110285 0.15925433110285 0.00000000000000 126.904 > 8 122 I 0.90925433110285 0.15925433110285 0.00000000000000 126.904 > 8 123 I 0.40925433110285 0.65925433110285 0.00000000000000 126.904 > 8 124 I 0.90925433110285 0.65925433110285 0.00000000000000 126.904 > 8 125 I 0.40925433110285 0.15925433110285 0.50000000000000 126.904 > 8 126 I 0.90925433110285 0.15925433110285 0.50000000000000 126.904 > 8 127 I 0.40925433110285 0.65925433110285 0.50000000000000 126.904 > 8 128 I 0.90925433110285 0.65925433110285 0.50000000000000 126.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2128406 0.0000000 0.0000000 0.0000000 7.2128406 0.0000000 0.0000000 0.0000000 7.6869194 -------------------------- Born effective charges -------------------------- 1 Tl 2.4559441 0.0000000 0.0000000 0.0000000 2.4559441 0.0000000 0.0000000 0.0000000 2.0541998 2 Tl 2.4559441 0.0000000 0.0000000 0.0000000 2.4559441 0.0000000 0.0000000 0.0000000 2.0541998 3 Ag 1.0055042 0.0000000 0.0000000 0.0000000 1.0055042 0.0000000 0.0000000 0.0000000 1.5006950 4 Ag 1.0055042 0.0000000 0.0000000 0.0000000 1.0055042 0.0000000 0.0000000 0.0000000 1.5006950 5 I -1.7307242 0.3770195 0.0000000 0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 6 I -1.7307242 -0.3770195 0.0000000 -0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 7 I -1.7307242 -0.3770195 0.0000000 -0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 8 I -1.7307242 0.3770195 0.0000000 0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 ---------------------------------------------------------------------------- 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: 368 Number of blocks in projector: 368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.272 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.279 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 368 Number of blocks in projector: 368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:32:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:32:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.089162710000000 4.089162710000000 3.780811690000000 b 4.089162710000000 -4.089162710000000 3.780811690000000 c 4.089162710000000 4.089162710000000 -3.780811690000000 Atomic positions (fractional): 1 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 2 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 5 I 0.68149133779430 0.18149133779430 0.86298267558860 126.904 6 I 0.18149133779430 0.31850866220570 0.50000000000000 126.904 7 I 0.81850866220570 0.68149133779430 0.50000000000000 126.904 8 I 0.31850866220570 0.81850866220570 0.13701732441140 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.356650840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.356650840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.123246760000001 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 1 9 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 9 10 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 9 11 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 9 12 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 9 13 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 9 14 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 9 15 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 9 16 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 9 17 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 1 18 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 1 19 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 1 20 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 1 21 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 1 22 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 1 23 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 1 24 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 9 26 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 9 27 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 9 28 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 9 29 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 9 30 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 9 31 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 9 32 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 9 33 Ag 0.00000000000000 0.25000000000000 0.37500000000000 107.868 > 33 34 Ag 0.50000000000000 0.25000000000000 0.37500000000000 107.868 > 33 35 Ag 0.00000000000000 0.75000000000000 0.37500000000000 107.868 > 33 36 Ag 0.50000000000000 0.75000000000000 0.37500000000000 107.868 > 33 37 Ag 0.00000000000000 0.25000000000000 0.87500000000000 107.868 > 33 38 Ag 0.50000000000000 0.25000000000000 0.87500000000000 107.868 > 33 39 Ag 0.00000000000000 0.75000000000000 0.87500000000000 107.868 > 33 40 Ag 0.50000000000000 0.75000000000000 0.87500000000000 107.868 > 33 41 Ag 0.25000000000000 0.00000000000000 0.37500000000000 107.868 > 41 42 Ag 0.75000000000000 0.00000000000000 0.37500000000000 107.868 > 41 43 Ag 0.25000000000000 0.50000000000000 0.37500000000000 107.868 > 41 44 Ag 0.75000000000000 0.50000000000000 0.37500000000000 107.868 > 41 45 Ag 0.25000000000000 0.00000000000000 0.87500000000000 107.868 > 41 46 Ag 0.75000000000000 0.00000000000000 0.87500000000000 107.868 > 41 47 Ag 0.25000000000000 0.50000000000000 0.87500000000000 107.868 > 41 48 Ag 0.75000000000000 0.50000000000000 0.87500000000000 107.868 > 41 49 Ag 0.25000000000000 0.00000000000000 0.12500000000000 107.868 > 33 50 Ag 0.75000000000000 0.00000000000000 0.12500000000000 107.868 > 33 51 Ag 0.25000000000000 0.50000000000000 0.12500000000000 107.868 > 33 52 Ag 0.75000000000000 0.50000000000000 0.12500000000000 107.868 > 33 53 Ag 0.25000000000000 0.00000000000000 0.62500000000000 107.868 > 33 54 Ag 0.75000000000000 0.00000000000000 0.62500000000000 107.868 > 33 55 Ag 0.25000000000000 0.50000000000000 0.62500000000000 107.868 > 33 56 Ag 0.75000000000000 0.50000000000000 0.62500000000000 107.868 > 33 57 Ag 0.00000000000000 0.25000000000000 0.12500000000000 107.868 > 41 58 Ag 0.50000000000000 0.25000000000000 0.12500000000000 107.868 > 41 59 Ag 0.00000000000000 0.75000000000000 0.12500000000000 107.868 > 41 60 Ag 0.50000000000000 0.75000000000000 0.12500000000000 107.868 > 41 61 Ag 0.00000000000000 0.25000000000000 0.62500000000000 107.868 > 41 62 Ag 0.50000000000000 0.25000000000000 0.62500000000000 107.868 > 41 63 Ag 0.00000000000000 0.75000000000000 0.62500000000000 107.868 > 41 64 Ag 0.50000000000000 0.75000000000000 0.62500000000000 107.868 > 41 65 I 0.09074566889715 0.34074566889715 0.00000000000000 126.904 > 65 66 I 0.59074566889715 0.34074566889715 0.00000000000000 126.904 > 65 67 I 0.09074566889715 0.84074566889715 0.00000000000000 126.904 > 65 68 I 0.59074566889715 0.84074566889715 0.00000000000000 126.904 > 65 69 I 0.09074566889715 0.34074566889715 0.50000000000000 126.904 > 65 70 I 0.59074566889715 0.34074566889715 0.50000000000000 126.904 > 65 71 I 0.09074566889715 0.84074566889715 0.50000000000000 126.904 > 65 72 I 0.59074566889715 0.84074566889715 0.50000000000000 126.904 > 65 73 I 0.15925433110285 0.09074566889715 0.00000000000000 126.904 > 73 74 I 0.65925433110285 0.09074566889715 0.00000000000000 126.904 > 73 75 I 0.15925433110285 0.59074566889715 0.00000000000000 126.904 > 73 76 I 0.65925433110285 0.59074566889715 0.00000000000000 126.904 > 73 77 I 0.15925433110285 0.09074566889715 0.50000000000000 126.904 > 73 78 I 0.65925433110285 0.09074566889715 0.50000000000000 126.904 > 73 79 I 0.15925433110285 0.59074566889715 0.50000000000000 126.904 > 73 80 I 0.65925433110285 0.59074566889715 0.50000000000000 126.904 > 73 81 I 0.09074566889715 0.15925433110285 0.25000000000000 126.904 > 81 82 I 0.59074566889715 0.15925433110285 0.25000000000000 126.904 > 81 83 I 0.09074566889715 0.65925433110285 0.25000000000000 126.904 > 81 84 I 0.59074566889715 0.65925433110285 0.25000000000000 126.904 > 81 85 I 0.09074566889715 0.15925433110285 0.75000000000000 126.904 > 81 86 I 0.59074566889715 0.15925433110285 0.75000000000000 126.904 > 81 87 I 0.09074566889715 0.65925433110285 0.75000000000000 126.904 > 81 88 I 0.59074566889715 0.65925433110285 0.75000000000000 126.904 > 81 89 I 0.15925433110285 0.40925433110285 0.25000000000000 126.904 > 89 90 I 0.65925433110285 0.40925433110285 0.25000000000000 126.904 > 89 91 I 0.15925433110285 0.90925433110285 0.25000000000000 126.904 > 89 92 I 0.65925433110285 0.90925433110285 0.25000000000000 126.904 > 89 93 I 0.15925433110285 0.40925433110285 0.75000000000000 126.904 > 89 94 I 0.65925433110285 0.40925433110285 0.75000000000000 126.904 > 89 95 I 0.15925433110285 0.90925433110285 0.75000000000000 126.904 > 89 96 I 0.65925433110285 0.90925433110285 0.75000000000000 126.904 > 89 97 I 0.34074566889715 0.09074566889715 0.25000000000000 126.904 > 65 98 I 0.84074566889715 0.09074566889715 0.25000000000000 126.904 > 65 99 I 0.34074566889715 0.59074566889715 0.25000000000000 126.904 > 65 100 I 0.84074566889715 0.59074566889715 0.25000000000000 126.904 > 65 101 I 0.34074566889715 0.09074566889715 0.75000000000000 126.904 > 65 102 I 0.84074566889715 0.09074566889715 0.75000000000000 126.904 > 65 103 I 0.34074566889715 0.59074566889715 0.75000000000000 126.904 > 65 104 I 0.84074566889715 0.59074566889715 0.75000000000000 126.904 > 65 105 I 0.40925433110285 0.34074566889715 0.25000000000000 126.904 > 73 106 I 0.90925433110285 0.34074566889715 0.25000000000000 126.904 > 73 107 I 0.40925433110285 0.84074566889715 0.25000000000000 126.904 > 73 108 I 0.90925433110285 0.84074566889715 0.25000000000000 126.904 > 73 109 I 0.40925433110285 0.34074566889715 0.75000000000000 126.904 > 73 110 I 0.90925433110285 0.34074566889715 0.75000000000000 126.904 > 73 111 I 0.40925433110285 0.84074566889715 0.75000000000000 126.904 > 73 112 I 0.90925433110285 0.84074566889715 0.75000000000000 126.904 > 73 113 I 0.34074566889715 0.40925433110285 0.00000000000000 126.904 > 81 114 I 0.84074566889715 0.40925433110285 0.00000000000000 126.904 > 81 115 I 0.34074566889715 0.90925433110285 0.00000000000000 126.904 > 81 116 I 0.84074566889715 0.90925433110285 0.00000000000000 126.904 > 81 117 I 0.34074566889715 0.40925433110285 0.50000000000000 126.904 > 81 118 I 0.84074566889715 0.40925433110285 0.50000000000000 126.904 > 81 119 I 0.34074566889715 0.90925433110285 0.50000000000000 126.904 > 81 120 I 0.84074566889715 0.90925433110285 0.50000000000000 126.904 > 81 121 I 0.40925433110285 0.15925433110285 0.00000000000000 126.904 > 89 122 I 0.90925433110285 0.15925433110285 0.00000000000000 126.904 > 89 123 I 0.40925433110285 0.65925433110285 0.00000000000000 126.904 > 89 124 I 0.90925433110285 0.65925433110285 0.00000000000000 126.904 > 89 125 I 0.40925433110285 0.15925433110285 0.50000000000000 126.904 > 89 126 I 0.90925433110285 0.15925433110285 0.50000000000000 126.904 > 89 127 I 0.40925433110285 0.65925433110285 0.50000000000000 126.904 > 89 128 I 0.90925433110285 0.65925433110285 0.50000000000000 126.904 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2128406 0.0000000 0.0000000 0.0000000 7.2128406 0.0000000 0.0000000 0.0000000 7.6869194 -------------------------- Born effective charges -------------------------- 1 Tl 2.4559441 0.0000000 0.0000000 0.0000000 2.4559441 0.0000000 0.0000000 0.0000000 2.0541998 2 Tl 2.4559441 0.0000000 0.0000000 0.0000000 2.4559441 0.0000000 0.0000000 0.0000000 2.0541998 3 Ag 1.0055042 0.0000000 0.0000000 0.0000000 1.0055042 0.0000000 0.0000000 0.0000000 1.5006950 4 Ag 1.0055042 0.0000000 0.0000000 0.0000000 1.0055042 0.0000000 0.0000000 0.0000000 1.5006950 5 I -1.7307242 0.3770195 0.0000000 0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 6 I -1.7307242 -0.3770195 0.0000000 -0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 7 I -1.7307242 -0.3770195 0.0000000 -0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 8 I -1.7307242 0.3770195 0.0000000 0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:33:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.089162710000000 4.089162710000000 3.780811690000000 b 4.089162710000000 -4.089162710000000 3.780811690000000 c 4.089162710000000 4.089162710000000 -3.780811690000000 Atomic positions (fractional): 1 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 2 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 3 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 4 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 5 I 0.68149133779430 0.18149133779430 0.86298267558860 126.904 6 I 0.18149133779430 0.31850866220570 0.50000000000000 126.904 7 I 0.81850866220570 0.68149133779430 0.50000000000000 126.904 8 I 0.31850866220570 0.81850866220570 0.13701732441140 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.356650840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.356650840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.123246760000001 Atomic positions (fractional): 1 Tl 0.00000000000000 0.00000000000000 0.12500000000000 204.383 > 1 2 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 1 3 Tl 0.00000000000000 0.50000000000000 0.12500000000000 204.383 > 1 4 Tl 0.50000000000000 0.50000000000000 0.12500000000000 204.383 > 1 5 Tl 0.00000000000000 0.00000000000000 0.62500000000000 204.383 > 1 6 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 1 7 Tl 0.00000000000000 0.50000000000000 0.62500000000000 204.383 > 1 8 Tl 0.50000000000000 0.50000000000000 0.62500000000000 204.383 > 1 9 Tl 0.00000000000000 0.00000000000000 0.37500000000000 204.383 > 9 10 Tl 0.50000000000000 0.00000000000000 0.37500000000000 204.383 > 9 11 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 9 12 Tl 0.50000000000000 0.50000000000000 0.37500000000000 204.383 > 9 13 Tl 0.00000000000000 0.00000000000000 0.87500000000000 204.383 > 9 14 Tl 0.50000000000000 0.00000000000000 0.87500000000000 204.383 > 9 15 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 9 16 Tl 0.50000000000000 0.50000000000000 0.87500000000000 204.383 > 9 17 Tl 0.25000000000000 0.25000000000000 0.37500000000000 204.383 > 1 18 Tl 0.75000000000000 0.25000000000000 0.37500000000000 204.383 > 1 19 Tl 0.25000000000000 0.75000000000000 0.37500000000000 204.383 > 1 20 Tl 0.75000000000000 0.75000000000000 0.37500000000000 204.383 > 1 21 Tl 0.25000000000000 0.25000000000000 0.87500000000000 204.383 > 1 22 Tl 0.75000000000000 0.25000000000000 0.87500000000000 204.383 > 1 23 Tl 0.25000000000000 0.75000000000000 0.87500000000000 204.383 > 1 24 Tl 0.75000000000000 0.75000000000000 0.87500000000000 204.383 > 1 25 Tl 0.25000000000000 0.25000000000000 0.12500000000000 204.383 > 9 26 Tl 0.75000000000000 0.25000000000000 0.12500000000000 204.383 > 9 27 Tl 0.25000000000000 0.75000000000000 0.12500000000000 204.383 > 9 28 Tl 0.75000000000000 0.75000000000000 0.12500000000000 204.383 > 9 29 Tl 0.25000000000000 0.25000000000000 0.62500000000000 204.383 > 9 30 Tl 0.75000000000000 0.25000000000000 0.62500000000000 204.383 > 9 31 Tl 0.25000000000000 0.75000000000000 0.62500000000000 204.383 > 9 32 Tl 0.75000000000000 0.75000000000000 0.62500000000000 204.383 > 9 33 Ag 0.00000000000000 0.25000000000000 0.37500000000000 107.868 > 33 34 Ag 0.50000000000000 0.25000000000000 0.37500000000000 107.868 > 33 35 Ag 0.00000000000000 0.75000000000000 0.37500000000000 107.868 > 33 36 Ag 0.50000000000000 0.75000000000000 0.37500000000000 107.868 > 33 37 Ag 0.00000000000000 0.25000000000000 0.87500000000000 107.868 > 33 38 Ag 0.50000000000000 0.25000000000000 0.87500000000000 107.868 > 33 39 Ag 0.00000000000000 0.75000000000000 0.87500000000000 107.868 > 33 40 Ag 0.50000000000000 0.75000000000000 0.87500000000000 107.868 > 33 41 Ag 0.25000000000000 0.00000000000000 0.37500000000000 107.868 > 41 42 Ag 0.75000000000000 0.00000000000000 0.37500000000000 107.868 > 41 43 Ag 0.25000000000000 0.50000000000000 0.37500000000000 107.868 > 41 44 Ag 0.75000000000000 0.50000000000000 0.37500000000000 107.868 > 41 45 Ag 0.25000000000000 0.00000000000000 0.87500000000000 107.868 > 41 46 Ag 0.75000000000000 0.00000000000000 0.87500000000000 107.868 > 41 47 Ag 0.25000000000000 0.50000000000000 0.87500000000000 107.868 > 41 48 Ag 0.75000000000000 0.50000000000000 0.87500000000000 107.868 > 41 49 Ag 0.25000000000000 0.00000000000000 0.12500000000000 107.868 > 33 50 Ag 0.75000000000000 0.00000000000000 0.12500000000000 107.868 > 33 51 Ag 0.25000000000000 0.50000000000000 0.12500000000000 107.868 > 33 52 Ag 0.75000000000000 0.50000000000000 0.12500000000000 107.868 > 33 53 Ag 0.25000000000000 0.00000000000000 0.62500000000000 107.868 > 33 54 Ag 0.75000000000000 0.00000000000000 0.62500000000000 107.868 > 33 55 Ag 0.25000000000000 0.50000000000000 0.62500000000000 107.868 > 33 56 Ag 0.75000000000000 0.50000000000000 0.62500000000000 107.868 > 33 57 Ag 0.00000000000000 0.25000000000000 0.12500000000000 107.868 > 41 58 Ag 0.50000000000000 0.25000000000000 0.12500000000000 107.868 > 41 59 Ag 0.00000000000000 0.75000000000000 0.12500000000000 107.868 > 41 60 Ag 0.50000000000000 0.75000000000000 0.12500000000000 107.868 > 41 61 Ag 0.00000000000000 0.25000000000000 0.62500000000000 107.868 > 41 62 Ag 0.50000000000000 0.25000000000000 0.62500000000000 107.868 > 41 63 Ag 0.00000000000000 0.75000000000000 0.62500000000000 107.868 > 41 64 Ag 0.50000000000000 0.75000000000000 0.62500000000000 107.868 > 41 65 I 0.09074566889715 0.34074566889715 0.00000000000000 126.904 > 65 66 I 0.59074566889715 0.34074566889715 0.00000000000000 126.904 > 65 67 I 0.09074566889715 0.84074566889715 0.00000000000000 126.904 > 65 68 I 0.59074566889715 0.84074566889715 0.00000000000000 126.904 > 65 69 I 0.09074566889715 0.34074566889715 0.50000000000000 126.904 > 65 70 I 0.59074566889715 0.34074566889715 0.50000000000000 126.904 > 65 71 I 0.09074566889715 0.84074566889715 0.50000000000000 126.904 > 65 72 I 0.59074566889715 0.84074566889715 0.50000000000000 126.904 > 65 73 I 0.15925433110285 0.09074566889715 0.00000000000000 126.904 > 73 74 I 0.65925433110285 0.09074566889715 0.00000000000000 126.904 > 73 75 I 0.15925433110285 0.59074566889715 0.00000000000000 126.904 > 73 76 I 0.65925433110285 0.59074566889715 0.00000000000000 126.904 > 73 77 I 0.15925433110285 0.09074566889715 0.50000000000000 126.904 > 73 78 I 0.65925433110285 0.09074566889715 0.50000000000000 126.904 > 73 79 I 0.15925433110285 0.59074566889715 0.50000000000000 126.904 > 73 80 I 0.65925433110285 0.59074566889715 0.50000000000000 126.904 > 73 81 I 0.09074566889715 0.15925433110285 0.25000000000000 126.904 > 81 82 I 0.59074566889715 0.15925433110285 0.25000000000000 126.904 > 81 83 I 0.09074566889715 0.65925433110285 0.25000000000000 126.904 > 81 84 I 0.59074566889715 0.65925433110285 0.25000000000000 126.904 > 81 85 I 0.09074566889715 0.15925433110285 0.75000000000000 126.904 > 81 86 I 0.59074566889715 0.15925433110285 0.75000000000000 126.904 > 81 87 I 0.09074566889715 0.65925433110285 0.75000000000000 126.904 > 81 88 I 0.59074566889715 0.65925433110285 0.75000000000000 126.904 > 81 89 I 0.15925433110285 0.40925433110285 0.25000000000000 126.904 > 89 90 I 0.65925433110285 0.40925433110285 0.25000000000000 126.904 > 89 91 I 0.15925433110285 0.90925433110285 0.25000000000000 126.904 > 89 92 I 0.65925433110285 0.90925433110285 0.25000000000000 126.904 > 89 93 I 0.15925433110285 0.40925433110285 0.75000000000000 126.904 > 89 94 I 0.65925433110285 0.40925433110285 0.75000000000000 126.904 > 89 95 I 0.15925433110285 0.90925433110285 0.75000000000000 126.904 > 89 96 I 0.65925433110285 0.90925433110285 0.75000000000000 126.904 > 89 97 I 0.34074566889715 0.09074566889715 0.25000000000000 126.904 > 65 98 I 0.84074566889715 0.09074566889715 0.25000000000000 126.904 > 65 99 I 0.34074566889715 0.59074566889715 0.25000000000000 126.904 > 65 100 I 0.84074566889715 0.59074566889715 0.25000000000000 126.904 > 65 101 I 0.34074566889715 0.09074566889715 0.75000000000000 126.904 > 65 102 I 0.84074566889715 0.09074566889715 0.75000000000000 126.904 > 65 103 I 0.34074566889715 0.59074566889715 0.75000000000000 126.904 > 65 104 I 0.84074566889715 0.59074566889715 0.75000000000000 126.904 > 65 105 I 0.40925433110285 0.34074566889715 0.25000000000000 126.904 > 73 106 I 0.90925433110285 0.34074566889715 0.25000000000000 126.904 > 73 107 I 0.40925433110285 0.84074566889715 0.25000000000000 126.904 > 73 108 I 0.90925433110285 0.84074566889715 0.25000000000000 126.904 > 73 109 I 0.40925433110285 0.34074566889715 0.75000000000000 126.904 > 73 110 I 0.90925433110285 0.34074566889715 0.75000000000000 126.904 > 73 111 I 0.40925433110285 0.84074566889715 0.75000000000000 126.904 > 73 112 I 0.90925433110285 0.84074566889715 0.75000000000000 126.904 > 73 113 I 0.34074566889715 0.40925433110285 0.00000000000000 126.904 > 81 114 I 0.84074566889715 0.40925433110285 0.00000000000000 126.904 > 81 115 I 0.34074566889715 0.90925433110285 0.00000000000000 126.904 > 81 116 I 0.84074566889715 0.90925433110285 0.00000000000000 126.904 > 81 117 I 0.34074566889715 0.40925433110285 0.50000000000000 126.904 > 81 118 I 0.84074566889715 0.40925433110285 0.50000000000000 126.904 > 81 119 I 0.34074566889715 0.90925433110285 0.50000000000000 126.904 > 81 120 I 0.84074566889715 0.90925433110285 0.50000000000000 126.904 > 81 121 I 0.40925433110285 0.15925433110285 0.00000000000000 126.904 > 89 122 I 0.90925433110285 0.15925433110285 0.00000000000000 126.904 > 89 123 I 0.40925433110285 0.65925433110285 0.00000000000000 126.904 > 89 124 I 0.90925433110285 0.65925433110285 0.00000000000000 126.904 > 89 125 I 0.40925433110285 0.15925433110285 0.50000000000000 126.904 > 89 126 I 0.90925433110285 0.15925433110285 0.50000000000000 126.904 > 89 127 I 0.40925433110285 0.65925433110285 0.50000000000000 126.904 > 89 128 I 0.90925433110285 0.65925433110285 0.50000000000000 126.904 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2128406 0.0000000 0.0000000 0.0000000 7.2128406 0.0000000 0.0000000 0.0000000 7.6869194 -------------------------- Born effective charges -------------------------- 1 Tl 2.4559441 0.0000000 0.0000000 0.0000000 2.4559441 0.0000000 0.0000000 0.0000000 2.0541998 2 Tl 2.4559441 0.0000000 0.0000000 0.0000000 2.4559441 0.0000000 0.0000000 0.0000000 2.0541998 3 Ag 1.0055042 0.0000000 0.0000000 0.0000000 1.0055042 0.0000000 0.0000000 0.0000000 1.5006950 4 Ag 1.0055042 0.0000000 0.0000000 0.0000000 1.0055042 0.0000000 0.0000000 0.0000000 1.5006950 5 I -1.7307242 0.3770195 0.0000000 0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 6 I -1.7307242 -0.3770195 0.0000000 -0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 7 I -1.7307242 -0.3770195 0.0000000 -0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 8 I -1.7307242 0.3770195 0.0000000 0.3770195 -1.7307242 0.0000000 0.0000000 0.0000000 -1.7774474 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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: 0.66, Number of G-points: 313, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.627 ( 0.000 0.000 0.000) 0.000 0.627 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( -0.000 6.700 8.298) 10.665 0.242 ( -0.000 8.006 8.370) 11.582 0.438 ( -0.000 12.241 15.912) 20.076 0.631 ( -0.000 1.545 -0.637) 1.671 0.634 ( -0.000 2.089 -0.161) 2.095 0.885 ( -0.000 1.549 4.067) 4.352 0.976 ( -0.000 1.385 1.117) 1.779 0.984 ( -0.000 3.280 3.099) 4.512 1.119 ( -0.000 -0.202 0.844) 0.867 1.121 ( -0.000 -0.019 1.039) 1.039 1.231 ( -0.000 -11.238 11.129) 15.816 1.369 ( 0.000 -0.154 -4.151) 4.154 1.833 ( -0.000 -0.193 0.396) 0.441 1.861 ( 0.000 0.471 -1.378) 1.457 2.001 ( -0.000 0.742 0.340) 0.817 2.182 ( 0.000 23.508 -23.336) 33.123 2.668 ( -0.000 0.129 3.443) 3.446 2.934 ( 0.000 -0.075 -2.404) 2.405 2.946 ( 0.000 1.157 -3.831) 4.002 2.958 ( 0.000 -2.660 -0.318) 2.679 2.990 ( -0.000 0.185 1.250) 1.264 3.069 ( -0.000 3.113 -1.317) 3.380 3.648 ( -0.000 -12.788 14.107) 19.041 4.158 ( 0.000 -0.667 -2.724) 2.804 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -0.000 5.772 6.435) 8.645 0.453 ( -0.000 6.750 6.354) 9.270 0.642 ( -0.000 2.687 1.229) 2.955 0.659 ( -0.000 2.518 0.726) 2.620 0.807 ( -0.000 6.903 10.207) 12.322 0.951 ( -0.000 1.046 2.471) 2.683 1.031 ( -0.000 1.697 4.164) 4.497 1.092 ( -0.000 2.568 1.364) 2.908 1.148 ( -0.000 1.923 4.658) 5.039 1.152 ( -0.000 0.888 2.990) 3.119 1.240 ( -0.000 -5.718 5.537) 7.960 1.298 ( 0.000 0.871 -5.276) 5.348 1.835 ( -0.000 -0.780 0.759) 1.088 1.845 ( 0.000 1.068 -2.158) 2.407 2.014 ( -0.000 0.250 0.127) 0.280 2.142 ( 0.000 9.173 -12.413) 15.435 2.734 ( -0.000 -0.242 5.128) 5.134 2.886 ( 0.000 -3.096 -1.793) 3.578 2.896 ( 0.000 -0.025 -2.417) 2.417 2.928 ( 0.000 1.271 -2.527) 2.829 3.010 ( -0.000 0.557 0.699) 0.894 3.088 ( 0.000 2.336 -1.480) 2.765 3.691 ( -0.000 -6.227 9.158) 11.075 4.089 ( 0.000 -0.990 -4.922) 5.021 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -0.000 4.678 4.458) 6.462 0.603 ( -0.000 4.334 3.737) 5.723 0.693 ( -0.000 1.849 1.219) 2.215 0.711 ( -0.000 2.051 1.541) 2.566 0.941 ( -0.000 1.180 2.919) 3.148 0.998 ( -0.000 2.093 1.387) 2.510 1.079 ( 0.000 -1.740 -1.342) 2.198 1.124 ( -0.000 -1.317 5.277) 5.439 1.227 ( -0.000 -1.173 1.248) 1.713 1.253 ( 0.000 2.305 -3.658) 4.324 1.266 ( -0.000 1.932 7.226) 7.480 1.285 ( -0.000 4.733 4.627) 6.618 1.831 ( 0.000 1.782 -2.266) 2.883 1.834 ( -0.000 -1.502 1.206) 1.926 2.006 ( 0.000 -1.303 -0.184) 1.316 2.071 ( 0.000 3.647 -8.761) 9.489 2.792 ( -0.000 -1.316 3.140) 3.405 2.826 ( 0.000 -2.297 -1.148) 2.568 2.877 ( -0.000 0.501 0.096) 0.511 2.918 ( 0.000 1.902 -1.825) 2.636 3.026 ( -0.000 0.778 0.271) 0.824 3.086 ( 0.000 1.125 -2.003) 2.298 3.746 ( -0.000 -3.787 7.573) 8.467 3.994 ( 0.000 -0.667 -6.229) 6.265 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 3.112 2.071) 3.738 0.682 ( -0.000 1.632 1.551) 2.251 0.719 ( -0.000 0.091 0.730) 0.736 0.737 ( 0.000 -0.258 -0.219) 0.339 0.984 ( -0.000 1.265 1.241) 1.772 1.019 ( 0.000 -1.833 -0.574) 1.921 1.070 ( -0.000 4.117 0.222) 4.123 1.131 ( 0.000 -4.496 1.305) 4.682 1.224 ( -0.000 -1.407 1.998) 2.444 1.238 ( 0.000 1.838 -2.625) 3.204 1.383 ( -0.000 0.567 4.118) 4.157 1.386 ( -0.000 3.343 0.931) 3.470 1.827 ( 0.000 2.281 -1.999) 3.033 1.831 ( -0.000 -2.074 1.651) 2.651 1.984 ( -0.000 -2.273 1.249) 2.593 2.001 ( 0.000 1.994 -5.212) 5.581 2.793 ( 0.000 -0.745 0.110) 0.753 2.794 ( 0.000 -0.698 -0.352) 0.781 2.906 ( -0.000 -0.515 2.597) 2.648 2.921 ( 0.000 1.674 -1.534) 2.271 3.040 ( -0.000 0.577 0.614) 0.842 3.063 ( 0.000 0.042 -1.870) 1.871 3.812 ( -0.000 -2.003 6.914) 7.198 3.896 ( 0.000 0.418 -6.693) 6.706 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 2.267 2.267 8.347) 8.941 0.402 ( 3.887 3.887 8.079) 9.771 0.627 ( 1.448 1.448 2.125) 2.951 0.644 ( 1.477 1.477 0.898) 2.273 0.751 ( 4.765 4.765 13.911) 15.457 0.937 ( -1.086 -1.086 2.978) 3.351 1.037 ( 2.821 2.821 2.675) 4.803 1.053 ( 2.856 2.856 4.615) 6.132 1.141 ( -0.683 -0.683 2.598) 2.772 1.147 ( -0.231 -0.231 2.977) 2.995 1.271 ( -3.417 -3.417 -0.158) 4.834 1.317 ( -1.067 -1.067 -0.584) 1.618 1.836 ( 0.589 0.589 -1.814) 1.996 1.848 ( 0.224 0.224 0.290) 0.430 2.012 ( 0.080 0.080 0.805) 0.813 2.046 ( 8.499 8.499 -10.502) 15.961 2.736 ( -0.136 -0.136 5.456) 5.460 2.896 ( -0.129 -0.129 -2.654) 2.660 2.907 ( 0.379 0.379 -2.562) 2.617 2.925 ( -2.078 -2.078 -1.418) 3.263 3.009 ( 0.504 0.504 0.635) 0.955 3.064 ( 1.854 1.854 -1.451) 2.997 3.743 ( -4.776 -4.776 7.745) 10.277 4.096 ( -0.487 -0.487 -5.104) 5.151 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.392 3.295 6.169) 7.005 0.557 ( 1.833 3.618 5.603) 6.917 0.684 ( 1.969 1.889 2.405) 3.637 0.692 ( 1.099 1.900 2.334) 3.204 0.933 ( 0.093 -0.214 4.633) 4.639 0.958 ( -2.516 0.340 2.271) 3.406 1.109 ( 1.160 -1.670 -0.370) 2.067 1.148 ( 3.655 2.822 6.023) 7.589 1.169 ( -2.880 -0.147 -0.295) 2.898 1.213 ( -0.443 3.819 4.579) 5.979 1.263 ( 1.869 1.836 3.560) 4.420 1.299 ( -0.027 -2.752 1.366) 3.072 1.814 ( 0.757 1.398 -2.612) 3.058 1.857 ( 0.847 -0.703 1.097) 1.554 2.011 ( 1.133 4.838 -7.159) 8.714 2.020 ( -0.612 -1.149 1.051) 1.673 2.806 ( -0.553 -1.182 3.984) 4.193 2.853 ( -0.420 -1.422 -1.997) 2.487 2.872 ( -0.630 -0.707 -0.225) 0.973 2.900 ( 0.720 1.390 -1.371) 2.081 3.023 ( 0.927 0.748 0.150) 1.201 3.066 ( 0.275 1.598 -1.667) 2.326 3.788 ( -2.031 -3.924 6.729) 8.050 4.001 ( -0.291 -0.569 -6.707) 6.737 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -0.001 2.629 4.375) 5.104 0.660 ( 1.003 2.276 3.188) 4.044 0.727 ( 1.220 0.557 1.019) 1.684 0.751 ( 1.918 0.221 2.377) 3.063 0.955 ( -2.587 0.495 0.796) 2.752 1.009 ( -1.185 1.260 2.077) 2.703 1.053 ( -0.243 -2.125 -2.039) 2.955 1.155 ( -3.290 -1.752 -0.238) 3.735 1.229 ( 1.845 -0.096 2.821) 3.372 1.259 ( 1.939 -0.395 -1.442) 2.448 1.339 ( -0.127 3.072 3.537) 4.686 1.381 ( 1.470 1.394 5.895) 6.233 1.802 ( 0.873 2.179 -2.229) 3.237 1.860 ( 0.776 -1.383 1.320) 2.064 1.970 ( -0.517 1.979 -4.283) 4.746 2.014 ( -0.927 -2.728 2.049) 3.536 2.802 ( -0.469 -1.126 -0.512) 1.323 2.810 ( 0.131 -1.204 -0.999) 1.570 2.893 ( -0.770 0.948 0.610) 1.365 2.916 ( 0.427 -0.095 2.132) 2.176 3.036 ( 0.879 0.944 0.305) 1.325 3.059 ( 0.224 0.772 -1.344) 1.566 3.838 ( -0.964 -2.511 6.114) 6.679 3.891 ( -0.243 -0.008 -7.421) 7.425 ======================= Grid point 13 (9/75) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.457 -0.212 0.151) 0.526 0.709 ( 0.605 -0.926 1.484) 1.851 0.735 ( 0.979 0.072 0.611) 1.156 0.753 ( 1.765 -2.118 0.798) 2.870 0.977 ( -2.538 1.294 -0.336) 2.869 1.001 ( -1.069 -1.856 0.028) 2.142 1.062 ( -1.238 3.073 -0.261) 3.323 1.113 ( -2.250 -3.241 -0.045) 3.946 1.217 ( 1.940 0.916 -3.254) 3.897 1.263 ( 0.233 -0.690 1.419) 1.595 1.397 ( 1.582 0.208 0.616) 1.710 1.427 ( 0.058 -2.587 1.160) 2.836 1.805 ( 0.901 2.460 -1.744) 3.147 1.861 ( 0.647 -1.824 1.732) 2.597 1.956 ( -0.396 1.403 -0.362) 1.502 2.024 ( -1.174 -2.552 4.888) 5.638 2.788 ( 0.027 0.162 -0.585) 0.608 2.791 ( 0.018 -0.247 -0.267) 0.364 2.894 ( -0.594 0.484 -1.564) 1.741 2.942 ( -0.104 -1.399 2.419) 2.796 3.048 ( 0.503 0.316 -0.623) 0.861 3.064 ( 0.639 0.255 1.762) 1.892 3.788 ( -0.418 1.099 -7.622) 7.712 3.902 ( -0.438 -0.887 5.831) 5.915 ======================= Grid point 14 (10/75) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.537 -4.752 -2.512) 5.402 0.663 ( 1.051 -4.094 -2.071) 4.707 0.735 ( 2.527 -1.397 0.098) 2.889 0.745 ( 1.046 -1.724 0.163) 2.023 0.954 ( -1.488 -1.338 -1.097) 2.282 1.001 ( -2.163 -1.178 -1.209) 2.744 1.056 ( -1.170 0.630 0.224) 1.348 1.114 ( 0.690 1.438 -0.787) 1.779 1.183 ( -0.703 1.385 -3.162) 3.523 1.260 ( -0.804 -0.617 -1.081) 1.481 1.345 ( -0.433 -4.815 -3.124) 5.756 1.372 ( 4.219 -4.658 -0.704) 6.324 1.816 ( 0.906 2.132 -1.148) 2.585 1.861 ( 0.746 -1.805 1.750) 2.622 1.988 ( -0.292 0.961 1.777) 2.041 2.095 ( -1.607 -1.650 8.459) 8.767 2.776 ( 0.032 0.776 -2.416) 2.538 2.800 ( -0.091 1.283 0.561) 1.403 2.878 ( -0.783 -0.431 0.140) 0.905 2.949 ( 0.701 -1.757 1.710) 2.550 3.041 ( 0.830 -0.426 -0.216) 0.958 3.094 ( -0.252 -0.437 2.112) 2.171 3.697 ( -0.781 2.367 -8.050) 8.427 3.984 ( -0.240 0.531 5.506) 5.537 ======================= Grid point 15 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.042 -6.826 -3.909) 7.866 0.548 ( 1.151 -5.968 -4.397) 7.501 0.701 ( 1.982 -3.163 -0.275) 3.743 0.709 ( 1.486 -3.109 0.177) 3.450 0.900 ( 1.175 -4.494 -2.987) 5.522 0.945 ( -3.087 -1.578 -1.768) 3.891 1.079 ( 2.415 0.287 -3.074) 3.920 1.097 ( 0.978 1.101 -0.139) 1.479 1.161 ( -1.274 2.194 -4.965) 5.576 1.186 ( 0.029 -4.142 -2.720) 4.955 1.211 ( -0.247 -5.464 -4.559) 7.121 1.333 ( 2.552 -1.837 2.598) 4.079 1.828 ( 1.046 1.520 -0.654) 1.958 1.865 ( 0.567 -1.308 1.669) 2.195 2.018 ( -0.086 -0.305 1.336) 1.373 2.215 ( -1.300 -2.451 11.397) 11.730 2.731 ( -0.017 0.146 -4.216) 4.218 2.842 ( -0.547 2.465 1.502) 2.937 2.895 ( -0.439 0.003 2.185) 2.228 2.954 ( 0.622 -1.747 2.416) 3.046 3.027 ( 1.054 -0.799 -0.613) 1.458 3.110 ( -0.330 -1.154 1.556) 1.965 3.610 ( -1.377 3.566 -9.480) 10.222 4.072 ( -0.290 1.249 4.501) 4.680 ======================= Grid point 16 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.129 -8.790 -4.765) 10.000 0.379 ( 3.262 -7.728 -5.197) 9.867 0.654 ( 2.818 -4.733 0.087) 5.510 0.677 ( 2.478 -3.134 0.832) 4.081 0.713 ( 5.377 -10.487 -5.881) 13.172 0.904 ( -1.095 -1.351 -1.654) 2.400 1.011 ( 2.906 -1.701 -2.756) 4.351 1.051 ( 0.285 -4.697 -3.704) 5.989 1.106 ( 0.111 0.924 -2.830) 2.979 1.119 ( 0.296 0.606 -0.880) 1.109 1.145 ( -0.726 0.606 -3.587) 3.710 1.373 ( 0.705 0.227 3.216) 3.300 1.834 ( 0.683 0.421 -0.420) 0.906 1.875 ( 0.574 -0.578 1.228) 1.474 2.018 ( 0.415 -1.152 0.339) 1.271 2.367 ( 0.075 -3.168 14.927) 15.259 2.672 ( 0.125 -0.308 -3.109) 3.127 2.903 ( -1.450 2.650 1.668) 3.451 2.931 ( -0.490 0.308 2.101) 2.179 2.977 ( 0.869 -1.399 4.041) 4.364 3.004 ( 0.987 -0.864 -0.859) 1.568 3.109 ( 0.390 -1.641 1.057) 1.991 3.502 ( -2.317 4.299 -13.410) 14.271 4.142 ( -0.451 1.201 2.587) 2.888 ======================= Grid point 17 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( 6.141 -6.141 -0.000) 8.685 0.220 ( 7.687 -7.687 -0.000) 10.871 0.433 ( 15.279 -15.279 -0.000) 21.608 0.643 ( 1.119 -1.119 -0.000) 1.583 0.656 ( 2.005 -2.005 -0.000) 2.836 0.865 ( 1.689 -1.689 -0.000) 2.389 0.951 ( 1.188 -1.188 -0.000) 1.679 1.020 ( 0.223 -0.223 -0.000) 0.315 1.059 ( 0.455 -0.455 -0.000) 0.644 1.116 ( 0.112 -0.112 -0.000) 0.158 1.118 ( 0.262 -0.262 -0.000) 0.370 1.404 ( -0.023 0.023 0.000) 0.033 1.831 ( 0.099 -0.099 -0.000) 0.139 1.878 ( 0.525 -0.525 -0.000) 0.743 2.005 ( 0.847 -0.847 -0.000) 1.198 2.537 ( -2.031 2.031 0.000) 2.872 2.643 ( 0.214 -0.214 -0.000) 0.303 2.945 ( -1.594 1.594 0.000) 2.255 2.957 ( -0.549 0.549 0.000) 0.776 2.980 ( 0.866 -0.866 -0.000) 1.225 3.045 ( -0.491 0.491 0.000) 0.695 3.112 ( 0.527 -0.527 -0.000) 0.745 3.335 ( 0.928 -0.928 -0.000) 1.313 4.175 ( -0.629 0.629 0.000) 0.890 ======================= Grid point 20 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 1.510 1.510 5.364) 5.773 0.652 ( 1.759 1.759 3.982) 4.695 0.732 ( 0.818 0.818 1.273) 1.720 0.767 ( 2.524 2.524 3.578) 5.054 0.925 ( -2.071 -2.071 0.034) 2.929 0.993 ( -0.540 -0.540 2.598) 2.708 1.074 ( -2.196 -2.196 -2.627) 4.068 1.132 ( -1.082 -1.082 0.244) 1.549 1.252 ( 0.387 0.387 1.790) 1.872 1.274 ( 0.801 0.801 0.093) 1.137 1.314 ( 1.339 1.339 4.404) 4.794 1.382 ( 1.746 1.746 6.288) 6.756 1.793 ( 1.662 1.662 -2.311) 3.296 1.880 ( -0.040 -0.040 1.034) 1.035 1.947 ( 0.844 0.844 -3.451) 3.651 2.027 ( -2.117 -2.117 2.407) 3.841 2.808 ( -1.050 -1.050 -0.709) 1.646 2.821 ( -0.365 -0.365 -1.598) 1.679 2.879 ( -0.133 -0.133 0.992) 1.010 2.921 ( 0.027 0.027 2.616) 2.616 3.036 ( 1.172 1.172 -0.314) 1.687 3.054 ( 0.744 0.744 -0.553) 1.189 3.849 ( -2.076 -2.076 5.724) 6.433 3.890 ( -0.248 -0.248 -7.700) 7.708 ======================= Grid point 21 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 1.334 1.183 3.172) 3.639 0.724 ( 1.748 1.006 2.807) 3.456 0.743 ( -0.035 -0.307 0.598) 0.674 0.819 ( 2.871 -1.886 1.448) 3.728 0.913 ( -3.646 1.068 -0.282) 3.810 1.012 ( -2.277 -2.624 1.086) 3.640 1.021 ( -0.735 0.526 -0.257) 0.940 1.111 ( -2.497 -1.961 -0.444) 3.206 1.241 ( 1.734 -0.103 -3.114) 3.565 1.261 ( -0.346 0.629 -1.295) 1.481 1.413 ( 1.371 0.659 4.307) 4.568 1.454 ( -0.031 -1.193 2.980) 3.210 1.790 ( 1.714 2.302 -1.816) 3.396 1.889 ( 0.426 -0.968 1.371) 1.731 1.936 ( -0.226 0.792 0.494) 0.960 2.038 ( -2.331 -2.932 4.141) 5.584 2.787 ( -0.165 -0.171 -0.807) 0.842 2.797 ( -0.100 -0.527 -0.782) 0.949 2.881 ( -0.440 0.173 -0.882) 1.000 2.954 ( -0.719 -1.194 3.172) 3.464 3.046 ( 0.982 1.152 -0.603) 1.629 3.072 ( 0.876 0.483 1.488) 1.793 3.773 ( -0.299 0.264 -8.014) 8.024 3.907 ( -0.906 -1.114 5.231) 5.424 ======================= Grid point 22 (16/75) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.101 -2.944 -1.968) 3.543 0.739 ( 1.543 -3.555 0.203) 3.881 0.778 ( 2.121 0.224 1.315) 2.505 0.792 ( 2.167 -2.092 1.004) 3.175 0.919 ( -3.358 1.013 -1.367) 3.765 0.994 ( -1.047 -0.511 0.469) 1.256 1.037 ( -1.466 -1.063 -0.122) 1.815 1.090 ( -3.286 -0.907 2.095) 4.001 1.182 ( 1.545 0.305 -4.884) 5.131 1.251 ( -0.206 1.015 -1.428) 1.764 1.392 ( -1.972 -4.419 -2.025) 5.246 1.481 ( 3.845 -2.527 2.499) 5.236 1.801 ( 1.564 2.473 -1.239) 3.178 1.894 ( 0.582 -1.401 1.415) 2.074 1.974 ( -0.161 0.576 2.823) 2.886 2.083 ( -2.997 -1.676 6.626) 7.463 2.773 ( 0.340 0.242 -1.870) 1.916 2.787 ( -0.205 0.420 -0.193) 0.505 2.870 ( -1.197 -0.567 0.383) 1.378 2.980 ( 0.816 -1.095 2.155) 2.551 3.052 ( 0.721 0.615 -0.168) 0.962 3.097 ( -0.055 -0.445 1.719) 1.776 3.664 ( -0.671 0.980 -8.016) 8.104 3.975 ( -0.326 0.193 4.840) 4.855 ======================= Grid point 23 (17/75) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -0.038 -5.454 -2.642) 6.061 0.650 ( 2.215 -5.344 -2.958) 6.497 0.764 ( 1.828 -2.155 -1.092) 3.029 0.778 ( 2.279 -2.892 1.212) 3.876 0.906 ( -2.415 0.433 -1.444) 2.847 0.969 ( 0.001 -3.571 -0.205) 3.577 1.050 ( -1.180 2.458 1.020) 2.911 1.112 ( 0.894 0.085 -3.171) 3.296 1.121 ( -2.450 -0.059 0.442) 2.490 1.239 ( 0.690 -1.315 -1.254) 1.944 1.281 ( -0.522 -4.804 -2.962) 5.668 1.437 ( 5.102 -5.152 -0.654) 7.280 1.819 ( 1.351 2.174 -0.635) 2.637 1.893 ( 0.654 -1.386 1.058) 1.862 2.019 ( -0.193 -0.179 2.522) 2.535 2.188 ( -3.831 0.367 8.670) 9.486 2.733 ( 0.294 -0.336 -3.169) 3.200 2.805 ( -0.743 1.721 0.621) 1.974 2.884 ( -1.125 -0.113 1.912) 2.221 2.990 ( 1.620 -1.246 1.796) 2.721 3.052 ( 1.155 -0.335 -0.303) 1.240 3.112 ( -0.953 -0.660 1.537) 1.925 3.561 ( -1.010 1.339 -8.229) 8.399 4.050 ( -0.320 1.143 3.992) 4.164 ======================= Grid point 24 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 1.178 -7.569 -3.027) 8.236 0.521 ( 3.576 -5.925 -3.493) 7.752 0.714 ( 1.168 -2.540 -0.651) 2.870 0.756 ( 2.676 -3.335 1.694) 4.599 0.889 ( -1.671 0.404 -1.640) 2.376 0.910 ( 3.488 -5.540 0.009) 6.546 1.053 ( 0.147 0.512 -3.206) 3.250 1.097 ( -0.264 -0.820 0.023) 0.862 1.115 ( 1.274 -1.027 -0.988) 1.912 1.150 ( -0.866 -3.179 -1.699) 3.707 1.194 ( 6.010 -5.760 -2.016) 8.565 1.384 ( 1.269 -0.883 0.708) 1.701 1.836 ( 0.943 1.097 -0.361) 1.491 1.890 ( 0.440 -0.820 0.760) 1.202 2.038 ( 0.244 -0.917 1.129) 1.474 2.336 ( -3.802 2.275 8.376) 9.476 2.681 ( 0.347 -0.626 -2.594) 2.691 2.847 ( -1.859 2.324 1.019) 3.145 2.914 ( -0.909 0.496 1.638) 1.938 3.007 ( 1.464 -0.809 2.598) 3.090 3.034 ( 1.158 -1.157 -0.513) 1.715 3.123 ( -0.398 -0.522 0.868) 1.088 3.454 ( -0.715 0.640 -8.277) 8.332 4.116 ( -0.667 1.398 2.341) 2.807 ======================= Grid point 25 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 5.761 -5.761 -0.000) 8.147 0.409 ( 6.062 -6.062 -0.000) 8.573 0.682 ( 1.630 -1.630 -0.000) 2.304 0.728 ( 3.097 -3.097 -0.000) 4.379 0.797 ( 10.383 -10.383 -0.000) 14.684 0.880 ( -0.542 0.542 0.000) 0.766 1.026 ( 3.827 -3.827 -0.000) 5.412 1.027 ( 0.185 -0.185 -0.000) 0.262 1.104 ( 3.833 -3.833 -0.000) 5.421 1.119 ( 0.148 -0.148 -0.000) 0.210 1.124 ( 0.032 -0.032 -0.000) 0.045 1.399 ( -0.414 0.414 0.000) 0.586 1.837 ( 0.272 -0.272 -0.000) 0.384 1.890 ( 0.351 -0.351 -0.000) 0.497 2.032 ( 0.981 -0.981 -0.000) 1.387 2.457 ( -3.761 3.761 0.000) 5.319 2.652 ( 0.450 -0.450 -0.000) 0.637 2.889 ( -2.381 2.381 0.000) 3.367 2.938 ( -0.808 0.808 0.000) 1.143 3.011 ( 1.286 -1.286 -0.000) 1.819 3.036 ( -0.037 0.037 0.000) 0.053 3.124 ( 0.280 -0.280 -0.000) 0.396 3.364 ( 1.130 -1.130 -0.000) 1.599 4.151 ( -1.055 1.055 0.000) 1.492 ======================= Grid point 30 (20/75) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -0.898 -0.898 -2.038) 2.401 0.779 ( 0.182 0.182 3.040) 3.051 0.790 ( 1.584 1.584 1.701) 2.812 0.852 ( -1.734 -1.734 -1.118) 2.695 0.856 ( 0.184 0.184 -0.356) 0.441 0.986 ( -0.858 -0.858 -0.997) 1.571 1.043 ( -1.580 -1.580 4.624) 5.135 1.066 ( -2.640 -2.640 -0.811) 3.821 1.195 ( -0.386 -0.386 -4.429) 4.462 1.237 ( 1.642 1.642 -1.900) 3.000 1.409 ( -3.226 -3.226 -1.643) 4.849 1.527 ( 0.871 0.871 4.165) 4.344 1.794 ( 2.180 2.180 -1.367) 3.372 1.909 ( -0.426 -0.426 1.265) 1.401 1.969 ( 0.240 0.240 3.221) 3.238 2.072 ( -2.814 -2.814 5.439) 6.739 2.774 ( 0.435 0.435 -1.242) 1.386 2.783 ( -0.269 -0.269 -0.987) 1.058 2.865 ( -0.941 -0.941 0.417) 1.394 2.994 ( -0.123 -0.123 2.941) 2.946 3.050 ( 0.899 0.899 -0.591) 1.402 3.101 ( -0.176 -0.176 1.467) 1.488 3.652 ( -0.044 -0.044 -7.927) 7.927 3.971 ( -0.164 -0.164 4.564) 4.570 ======================= Grid point 32 (21/75) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.669 -3.061 -2.145) 3.797 0.740 ( 1.096 -3.854 -3.350) 5.223 0.799 ( 0.148 -0.421 -1.726) 1.783 0.839 ( 1.794 -1.476 1.475) 2.752 0.867 ( -1.127 1.155 -0.736) 1.774 0.990 ( -0.494 1.113 1.608) 2.017 1.021 ( -1.496 -2.368 0.536) 2.852 1.092 ( -3.140 -1.497 3.831) 5.174 1.122 ( -0.056 -0.575 -4.049) 4.090 1.246 ( 1.316 1.583 -0.703) 2.175 1.322 ( -2.316 -3.900 -2.484) 5.172 1.558 ( 3.157 -2.533 1.072) 4.187 1.808 ( 1.717 2.306 -0.850) 2.998 1.915 ( -0.036 -0.975 0.864) 1.303 2.018 ( -0.135 -0.123 2.974) 2.979 2.131 ( -3.918 -0.842 6.235) 7.412 2.748 ( 0.684 -0.833 -2.167) 2.420 2.774 ( -0.868 1.226 -0.691) 1.654 2.873 ( -0.925 -0.421 1.711) 1.990 3.027 ( 1.766 -0.454 1.690) 2.486 3.058 ( 0.310 0.926 0.070) 0.979 3.109 ( -1.117 -1.066 1.137) 1.918 3.542 ( -0.471 0.174 -7.199) 7.216 4.035 ( 0.042 0.653 3.628) 3.686 ======================= Grid point 33 (22/75) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.883 -5.123 -1.818) 5.507 0.629 ( 2.162 -3.902 -3.647) 5.762 0.754 ( 0.310 -1.520 -1.652) 2.266 0.827 ( 1.349 -1.757 0.878) 2.383 0.862 ( -0.492 0.065 -1.247) 1.342 0.989 ( 0.940 -2.871 1.564) 3.402 1.048 ( 0.572 0.627 -1.975) 2.149 1.076 ( -0.295 1.645 1.093) 1.997 1.124 ( -2.301 -1.609 2.530) 3.779 1.203 ( -0.259 -3.569 -2.561) 4.400 1.287 ( 1.283 0.416 0.308) 1.383 1.492 ( 5.990 -6.188 -1.258) 8.704 1.828 ( 0.797 1.656 -0.354) 1.871 1.909 ( 0.357 -1.005 0.374) 1.130 2.048 ( -0.160 -0.438 1.511) 1.582 2.233 ( -5.159 2.760 5.480) 8.016 2.700 ( 0.718 -1.078 -2.163) 2.521 2.792 ( -1.889 1.921 0.003) 2.695 2.897 ( -0.602 0.378 1.441) 1.606 3.039 ( 1.585 -0.672 1.324) 2.172 3.060 ( 0.872 -0.440 -0.466) 1.082 3.118 ( -1.001 -0.293 1.247) 1.625 3.447 ( -0.236 -0.231 -5.484) 5.494 4.091 ( -0.394 1.080 2.094) 2.389 ======================= Grid point 34 (23/75) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 4.598 -4.598 -0.000) 6.502 0.546 ( 4.013 -4.013 -0.000) 5.675 0.723 ( 1.197 -1.197 -0.000) 1.692 0.813 ( 3.004 -3.004 -0.000) 4.249 0.851 ( -1.413 1.413 0.000) 1.998 0.962 ( 3.128 -3.128 -0.000) 4.423 1.028 ( -0.082 0.082 0.000) 0.116 1.117 ( -0.530 0.530 0.000) 0.749 1.124 ( 0.184 -0.184 -0.000) 0.260 1.126 ( 3.162 -3.162 -0.000) 4.472 1.273 ( 4.951 -4.951 -0.000) 7.002 1.404 ( 2.939 -2.939 -0.000) 4.156 1.839 ( -0.257 0.257 0.000) 0.363 1.901 ( 0.560 -0.560 -0.000) 0.791 2.052 ( 0.453 -0.453 -0.000) 0.640 2.336 ( -4.963 4.963 0.000) 7.019 2.669 ( 0.784 -0.784 -0.000) 1.109 2.822 ( -2.405 2.405 0.000) 3.401 2.917 ( -0.676 0.676 0.000) 0.956 3.044 ( 1.087 -1.087 -0.000) 1.538 3.044 ( 0.564 -0.564 -0.000) 0.797 3.126 ( -0.063 0.063 0.000) 0.090 3.391 ( 0.810 -0.810 -0.000) 1.145 4.121 ( -1.028 1.028 0.000) 1.454 ======================= Grid point 41 (24/75) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -1.606 -1.606 -1.280) 2.608 0.674 ( -0.918 -0.918 -4.227) 4.422 0.764 ( -0.504 -0.504 -1.884) 2.014 0.829 ( -0.512 -0.512 -2.016) 2.142 0.879 ( 0.059 0.059 1.090) 1.093 1.015 ( -0.822 -0.822 1.020) 1.546 1.047 ( 1.870 1.870 3.580) 4.450 1.067 ( -0.548 -0.548 -2.571) 2.686 1.113 ( -2.489 -2.489 3.923) 5.271 1.224 ( -0.928 -0.928 -2.367) 2.707 1.286 ( 0.144 0.144 -1.058) 1.078 1.594 ( 0.312 0.312 0.379) 0.582 1.820 ( 1.343 1.343 -0.464) 1.955 1.920 ( -0.379 -0.379 0.364) 0.648 2.049 ( -0.337 -0.337 1.553) 1.624 2.167 ( -1.621 -1.621 4.158) 4.748 2.721 ( -0.205 -0.205 -2.169) 2.188 2.756 ( -0.051 -0.051 -0.263) 0.273 2.890 ( -0.057 -0.057 1.402) 1.404 3.061 ( 0.224 0.224 0.202) 0.375 3.066 ( 0.816 0.816 0.144) 1.163 3.110 ( -0.990 -0.990 1.587) 2.117 3.448 ( -0.266 -0.266 -4.690) 4.705 4.080 ( 0.333 0.333 1.989) 2.043 ======================= Grid point 43 (25/75) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 2.054 -2.054 -0.000) 2.905 0.623 ( 1.569 -1.569 -0.000) 2.219 0.743 ( 0.271 -0.271 -0.000) 0.384 0.814 ( -0.975 0.975 0.000) 1.379 0.877 ( 1.423 -1.423 -0.000) 2.012 1.025 ( -0.112 0.112 0.000) 0.158 1.026 ( 1.566 -1.566 -0.000) 2.214 1.100 ( -0.505 0.505 0.000) 0.715 1.128 ( 0.102 -0.102 -0.000) 0.144 1.186 ( 1.162 -1.162 -0.000) 1.643 1.283 ( -1.125 1.125 0.000) 1.592 1.565 ( 4.889 -4.889 -0.000) 6.914 1.829 ( -0.309 0.309 0.000) 0.437 1.917 ( 0.418 -0.418 -0.000) 0.591 2.057 ( 0.017 -0.017 -0.000) 0.023 2.212 ( -3.288 3.288 0.000) 4.650 2.694 ( 0.915 -0.915 -0.000) 1.294 2.765 ( -1.548 1.548 0.000) 2.189 2.904 ( -0.257 0.257 0.000) 0.364 3.061 ( 0.470 -0.470 -0.000) 0.665 3.065 ( 0.418 -0.418 -0.000) 0.591 3.122 ( -0.180 0.180 0.000) 0.254 3.406 ( 0.285 -0.285 -0.000) 0.403 4.100 ( -0.435 0.435 0.000) 0.615 ======================= Grid point 95 (26/75) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 3.539 3.539 5.788) 7.651 0.513 ( 4.224 4.224 5.163) 7.896 0.691 ( 2.771 2.771 1.197) 4.098 0.699 ( 2.463 2.463 -0.087) 3.484 0.874 ( 3.702 3.702 4.739) 7.062 0.914 ( -0.741 -0.741 1.104) 1.522 1.114 ( -1.276 -1.276 1.402) 2.286 1.123 ( 1.585 1.585 5.227) 5.688 1.135 ( 2.978 2.978 4.143) 5.908 1.139 ( -0.786 -0.786 0.040) 1.112 1.194 ( 0.763 0.763 5.027) 5.142 1.342 ( 1.880 1.880 -2.345) 3.545 1.851 ( 0.066 0.066 0.683) 0.690 1.860 ( 0.979 0.979 -1.732) 2.217 2.014 ( 0.079 0.079 -0.819) 0.826 2.180 ( 1.475 1.475 -11.866) 12.048 2.732 ( -0.120 -0.120 4.538) 4.541 2.860 ( -1.901 -1.901 -1.112) 2.909 2.888 ( -0.472 -0.472 -2.564) 2.650 2.947 ( 1.651 1.651 -2.536) 3.447 3.030 ( 1.034 1.034 0.692) 1.617 3.097 ( 0.544 0.544 -1.601) 1.776 3.627 ( -3.314 -3.314 9.692) 10.766 4.078 ( -0.797 -0.797 -4.745) 4.877 ======================= Grid point 96 (27/75) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 1.292 3.913 4.282) 5.943 0.630 ( 2.204 3.635 3.372) 5.426 0.735 ( 1.760 1.929 0.401) 2.642 0.757 ( 3.296 2.271 2.121) 4.530 0.914 ( -2.235 0.145 0.004) 2.240 0.958 ( -0.077 1.493 2.630) 3.025 1.072 ( -1.231 -3.195 -1.864) 3.898 1.110 ( -3.500 -1.492 -0.258) 3.814 1.202 ( 2.272 -0.545 5.002) 5.521 1.253 ( -0.794 2.448 4.067) 4.812 1.285 ( 0.878 1.571 3.490) 3.927 1.374 ( 4.834 4.622 0.563) 6.711 1.843 ( 0.847 0.604 -1.065) 1.489 1.863 ( 1.285 -0.173 0.107) 1.301 1.995 ( -0.712 -0.977 -0.964) 1.547 2.051 ( -1.226 1.228 -8.141) 8.324 2.784 ( -0.456 -0.738 2.504) 2.650 2.824 ( 0.113 -1.994 -0.071) 1.998 2.856 ( -1.540 0.453 -0.818) 1.802 2.941 ( 1.619 1.697 -1.716) 2.906 3.050 ( 1.357 0.708 0.235) 1.549 3.080 ( -0.360 0.675 -1.554) 1.732 3.714 ( -1.924 -2.661 7.961) 8.612 3.987 ( -0.468 -0.610 -6.160) 6.208 ======================= Grid point 97 (28/75) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.822 2.715 2.929) 4.077 0.708 ( 1.780 1.675 1.299) 2.769 0.751 ( 1.222 1.142 -0.529) 1.754 0.780 ( 3.060 -1.410 -0.080) 3.371 0.935 ( -3.013 1.842 0.998) 3.670 0.979 ( -2.205 -1.626 -0.970) 2.906 1.037 ( -1.702 1.625 0.489) 2.403 1.079 ( -2.927 -2.575 -0.351) 3.914 1.254 ( 2.199 -0.399 2.903) 3.664 1.277 ( 1.232 -0.377 -0.301) 1.323 1.380 ( -0.343 2.887 3.192) 4.318 1.424 ( 2.145 0.967 -0.495) 2.405 1.844 ( 1.093 0.887 -0.307) 1.441 1.855 ( 1.310 -0.764 -0.154) 1.525 1.969 ( -0.981 -1.713 0.458) 2.027 1.978 ( -1.461 1.405 -4.067) 4.544 2.789 ( -0.171 -0.129 0.145) 0.259 2.799 ( 0.273 -0.947 -0.489) 1.101 2.885 ( -1.154 0.166 3.033) 3.249 2.927 ( 0.228 0.611 -2.679) 2.757 3.060 ( 1.099 0.259 0.558) 1.259 3.071 ( 0.567 0.442 -0.961) 1.200 3.796 ( -1.010 -1.500 7.228) 7.451 3.888 ( -0.505 0.240 -6.846) 6.869 ======================= Grid point 102 (29/75) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 10.158 -0.000 -0.000) 10.158 0.322 ( 10.922 -0.000 -0.000) 10.922 0.565 ( 19.712 -0.000 -0.000) 19.712 0.668 ( 2.758 -0.000 -0.000) 2.758 0.672 ( 3.079 -0.000 -0.000) 3.079 0.897 ( 3.828 -0.000 -0.000) 3.828 1.010 ( -2.857 0.000 0.000) 2.857 1.019 ( 6.164 -0.000 -0.000) 6.164 1.022 ( 0.247 -0.000 -0.000) 0.247 1.112 ( -0.326 0.000 0.000) 0.326 1.129 ( 1.184 -0.000 -0.000) 1.184 1.393 ( -0.650 0.000 0.000) 0.650 1.826 ( -0.576 0.000 0.000) 0.576 1.879 ( 0.676 -0.000 -0.000) 0.676 2.018 ( 1.663 -0.000 -0.000) 1.663 2.522 ( -2.887 0.000 0.000) 2.887 2.647 ( 0.513 -0.000 -0.000) 0.513 2.935 ( -2.158 0.000 0.000) 2.158 2.955 ( -0.582 0.000 0.000) 0.582 2.980 ( 0.823 -0.000 -0.000) 0.823 3.037 ( -0.875 0.000 0.000) 0.875 3.122 ( 1.041 -0.000 -0.000) 1.041 3.348 ( 1.753 -0.000 -0.000) 1.753 4.164 ( -1.362 0.000 0.000) 1.362 ======================= Grid point 105 (30/75) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 2.048 2.048 4.043) 4.974 0.707 ( 2.422 2.422 2.957) 4.525 0.753 ( 0.711 0.711 -0.746) 1.252 0.835 ( 2.237 2.237 2.232) 3.871 0.875 ( -1.665 -1.665 -1.063) 2.584 0.973 ( -1.506 -1.506 -0.215) 2.140 1.018 ( -1.211 -1.211 -0.607) 1.817 1.075 ( -2.588 -2.588 0.433) 3.685 1.280 ( 1.320 1.320 0.028) 1.866 1.285 ( 0.065 0.065 1.237) 1.241 1.353 ( 1.270 1.270 5.616) 5.896 1.432 ( 1.685 1.685 -0.058) 2.383 1.840 ( 1.635 1.635 -1.455) 2.732 1.878 ( -0.091 -0.091 0.596) 0.610 1.954 ( -0.174 -0.174 -3.491) 3.500 1.975 ( -1.603 -1.603 0.590) 2.343 2.789 ( -0.300 -0.300 0.059) 0.428 2.811 ( -0.379 -0.379 -1.469) 1.564 2.871 ( -0.396 -0.396 3.691) 3.734 2.926 ( 0.231 0.231 -2.418) 2.440 3.068 ( 1.037 1.037 -0.251) 1.488 3.070 ( 0.496 0.496 0.301) 0.763 3.799 ( -1.476 -1.476 7.058) 7.360 3.882 ( -0.260 -0.260 -7.235) 7.244 ======================= Grid point 106 (31/75) ======================= q-point: (-0.67 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.753 -1.709 -2.239) 2.916 0.737 ( 1.858 0.787 2.778) 3.433 0.783 ( 1.899 2.208 1.871) 3.461 0.810 ( 1.562 -3.388 -0.051) 3.732 0.894 ( -2.856 1.960 -1.455) 3.757 0.950 ( -2.103 -1.776 2.556) 3.756 1.018 ( -1.315 1.087 -0.436) 1.761 1.041 ( -2.220 -2.261 -0.506) 3.209 1.267 ( 0.879 0.881 -3.635) 3.842 1.287 ( 1.567 0.953 -1.291) 2.243 1.404 ( -0.931 -1.865 -2.710) 3.419 1.456 ( 1.249 -0.082 5.379) 5.523 1.843 ( 1.543 1.855 -1.424) 2.802 1.882 ( 0.586 -0.982 1.223) 1.674 1.942 ( -0.448 0.712 0.760) 1.133 1.976 ( -1.885 -1.760 3.075) 4.014 2.790 ( -0.089 -0.318 -0.657) 0.735 2.793 ( 0.375 0.614 0.245) 0.760 2.873 ( -0.786 -0.264 -3.063) 3.173 2.934 ( -0.325 -0.500 4.216) 4.258 3.071 ( 0.868 0.485 -0.742) 1.241 3.085 ( 0.609 -0.031 0.768) 0.981 3.772 ( -0.481 0.420 -7.778) 7.804 3.885 ( -0.623 -0.511 6.456) 6.506 ======================= Grid point 107 (32/75) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 1.224 -3.130 -3.294) 4.706 0.717 ( 2.776 -3.795 -1.615) 4.971 0.787 ( 1.933 -1.799 1.645) 3.111 0.819 ( 2.442 -0.400 -1.463) 2.875 0.886 ( -2.181 0.093 0.128) 2.187 0.976 ( -0.161 -0.799 0.371) 0.895 1.012 ( -1.775 1.378 0.727) 2.361 1.042 ( -3.481 1.157 1.001) 3.802 1.207 ( 0.483 0.974 -5.987) 6.085 1.275 ( 1.323 0.082 -1.787) 2.225 1.319 ( -0.676 -2.755 -3.159) 4.246 1.492 ( 3.600 -3.271 2.098) 5.298 1.847 ( 0.939 1.186 -0.898) 1.759 1.888 ( 0.868 -0.896 1.108) 1.669 1.977 ( -0.373 0.452 2.458) 2.527 2.030 ( -2.484 -0.152 6.328) 6.799 2.776 ( -0.024 0.025 -1.623) 1.623 2.804 ( 0.362 1.501 -1.237) 1.978 2.842 ( -1.449 -0.662 0.988) 1.875 2.981 ( 1.253 -0.988 2.979) 3.380 3.068 ( 0.628 0.398 -0.048) 0.745 3.085 ( -0.116 -0.948 0.345) 1.016 3.667 ( -1.077 1.208 -8.100) 8.260 3.974 ( -0.392 0.377 5.654) 5.681 ======================= Grid point 108 (33/75) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 3.348 -3.348 -3.841) 6.097 0.627 ( 4.021 -4.021 -3.254) 6.551 0.760 ( 2.117 -2.117 -2.400) 3.837 0.773 ( 2.831 -2.831 1.134) 4.161 0.892 ( -0.902 0.902 -0.770) 1.490 0.946 ( 1.839 -1.839 -0.532) 2.655 1.072 ( -1.789 1.789 0.930) 2.696 1.084 ( -2.226 2.226 2.066) 3.766 1.126 ( -0.197 0.197 -5.293) 5.301 1.208 ( 2.292 -2.292 -3.601) 4.845 1.272 ( 1.940 -1.940 -0.810) 2.860 1.435 ( 5.077 -5.077 -0.929) 7.239 1.848 ( -0.265 0.265 -0.482) 0.610 1.888 ( 0.974 -0.974 0.806) 1.597 2.016 ( 0.010 -0.010 2.168) 2.168 2.159 ( -2.298 2.298 8.978) 9.548 2.733 ( 0.272 -0.272 -3.477) 3.498 2.815 ( -1.494 1.494 0.202) 2.122 2.873 ( -0.530 0.530 2.392) 2.507 2.995 ( 1.768 -1.768 2.108) 3.270 3.060 ( 1.017 -1.017 -0.675) 1.588 3.097 ( -0.431 0.431 1.627) 1.738 3.564 ( -1.477 1.477 -8.552) 8.803 4.056 ( -0.773 0.773 4.295) 4.432 ======================= Grid point 110 (34/75) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 9.975 1.724 -0.000) 10.123 0.449 ( 7.840 -2.396 -0.000) 8.198 0.705 ( 3.082 0.104 -0.000) 3.084 0.738 ( 3.655 -2.116 -0.000) 4.223 0.850 ( 12.834 -4.232 -0.000) 13.514 0.907 ( 0.126 3.158 0.000) 3.160 1.025 ( -0.094 -0.162 -0.000) 0.187 1.039 ( 4.474 -5.934 -0.000) 7.431 1.104 ( -1.127 -0.134 0.000) 1.135 1.126 ( 7.281 -0.894 -0.000) 7.335 1.148 ( 1.983 0.442 -0.000) 2.032 1.387 ( -0.672 -0.309 0.000) 0.740 1.820 ( -1.306 -0.872 0.000) 1.571 1.892 ( 0.761 -0.312 -0.000) 0.823 2.043 ( 1.683 -0.174 -0.000) 1.692 2.457 ( -3.543 2.902 0.000) 4.579 2.657 ( 0.860 -0.152 -0.000) 0.873 2.887 ( -2.475 1.957 0.000) 3.155 2.940 ( -0.609 0.954 0.000) 1.132 3.004 ( 0.904 -1.477 -0.000) 1.732 3.030 ( -0.469 -0.493 -0.000) 0.680 3.133 ( 0.872 0.303 -0.000) 0.923 3.376 ( 1.868 -0.297 -0.000) 1.891 4.140 ( -1.799 0.307 0.000) 1.825 ======================= Grid point 111 (35/75) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 8.340 -0.000 2.858) 8.816 0.485 ( 8.272 -0.000 3.246) 8.886 0.701 ( 4.137 -0.000 -1.751) 4.492 0.704 ( 3.456 -0.000 -0.661) 3.519 0.841 ( 12.235 -0.000 2.826) 12.557 0.960 ( 3.800 -0.000 0.922) 3.910 0.987 ( 0.077 0.000 2.716) 2.717 1.073 ( -2.129 0.000 5.413) 5.817 1.100 ( -1.031 0.000 -0.382) 1.099 1.148 ( 7.865 -0.000 3.338) 8.544 1.165 ( 2.462 -0.000 1.865) 3.089 1.365 ( 0.032 -0.000 -2.626) 2.626 1.814 ( -1.386 0.000 0.181) 1.398 1.882 ( 0.982 -0.000 -1.008) 1.408 2.035 ( 1.472 -0.000 -0.924) 1.738 2.395 ( -0.320 -0.000 -10.155) 10.160 2.677 ( 0.576 0.000 2.725) 2.785 2.878 ( -2.545 0.000 -2.502) 3.569 2.929 ( -0.204 -0.000 -2.069) 2.079 2.993 ( 1.057 -0.000 -3.060) 3.238 3.004 ( 0.812 -0.000 1.142) 1.401 3.130 ( 1.276 -0.000 -0.773) 1.492 3.470 ( -1.868 0.000 10.235) 10.404 4.124 ( -1.729 0.000 -2.369) 2.933 ======================= Grid point 115 (36/75) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.806 -0.806 -3.212) 3.408 0.781 ( -0.208 -0.208 -0.720) 0.778 0.823 ( -0.242 -0.242 2.091) 2.119 0.824 ( 0.723 0.723 -1.250) 1.615 0.861 ( 0.181 0.181 1.330) 1.355 0.973 ( 0.005 0.005 1.484) 1.484 1.002 ( -1.399 -1.399 -0.978) 2.206 1.002 ( -1.244 -1.244 1.627) 2.396 1.201 ( 0.279 0.279 -5.638) 5.652 1.283 ( 1.544 1.544 -1.863) 2.871 1.334 ( -2.078 -2.078 -3.073) 4.252 1.542 ( 0.235 0.235 3.993) 4.007 1.844 ( 1.239 1.239 -1.102) 2.069 1.901 ( -0.125 -0.125 0.918) 0.935 1.972 ( 0.013 0.013 2.986) 2.986 2.010 ( -1.480 -1.480 4.934) 5.359 2.777 ( -0.108 -0.108 -0.999) 1.011 2.795 ( 0.916 0.916 -2.096) 2.464 2.837 ( -1.037 -1.037 1.009) 1.780 2.997 ( 0.191 0.191 4.181) 4.190 3.067 ( 0.311 0.311 -0.777) 0.893 3.093 ( -0.271 -0.271 -0.014) 0.384 3.651 ( -0.024 -0.024 -8.021) 8.021 3.968 ( -0.043 -0.043 5.445) 5.446 ======================= Grid point 117 (37/75) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 1.477 -1.477 -2.855) 3.538 0.719 ( 2.330 -2.330 -3.782) 5.016 0.795 ( 0.303 -0.303 -2.784) 2.816 0.842 ( 1.878 -1.878 1.218) 2.922 0.868 ( -0.668 0.668 -1.047) 1.410 0.983 ( 0.874 -0.874 0.624) 1.385 1.024 ( -1.343 1.343 2.870) 3.441 1.034 ( -1.229 1.229 3.655) 4.048 1.123 ( -0.073 0.073 -5.050) 5.051 1.252 ( 0.866 -0.866 -3.092) 3.325 1.295 ( 0.188 -0.188 -0.162) 0.311 1.562 ( 3.055 -3.055 0.978) 4.430 1.841 ( -0.180 0.180 -0.771) 0.812 1.908 ( 0.409 -0.409 0.617) 0.846 2.015 ( -0.021 0.021 2.668) 2.668 2.092 ( -1.833 1.833 6.227) 6.745 2.747 ( 0.699 -0.699 -2.470) 2.660 2.778 ( -1.114 1.114 -1.101) 1.922 2.862 ( -0.223 0.223 2.294) 2.316 3.040 ( 1.521 -1.521 1.927) 2.888 3.076 ( -1.071 1.071 1.523) 2.148 3.080 ( 0.414 -0.414 -0.678) 0.896 3.540 ( -0.395 0.395 -7.440) 7.461 4.040 ( -0.326 0.326 3.973) 4.000 ======================= Grid point 119 (38/75) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.907 0.834 -0.000) 7.951 0.570 ( 5.380 -1.988 -0.000) 5.736 0.743 ( 2.457 0.262 -0.000) 2.470 0.818 ( 3.083 -2.469 -0.000) 3.950 0.861 ( -0.981 2.081 0.000) 2.300 0.989 ( 5.477 -0.920 -0.000) 5.554 1.023 ( -0.532 -0.208 0.000) 0.571 1.084 ( -2.235 -0.286 0.000) 2.253 1.167 ( 2.591 1.330 -0.000) 2.912 1.192 ( 6.959 0.546 -0.000) 6.980 1.252 ( 3.455 -4.386 -0.000) 5.584 1.410 ( 3.986 -3.198 -0.000) 5.111 1.810 ( -2.248 -1.253 0.000) 2.574 1.909 ( 1.246 -0.237 -0.000) 1.268 2.062 ( 1.003 0.214 -0.000) 1.026 2.353 ( -3.364 5.168 0.000) 6.167 2.675 ( 1.251 -0.378 -0.000) 1.307 2.824 ( -2.237 2.368 0.000) 3.258 2.918 ( -0.586 0.966 0.000) 1.130 3.036 ( 0.561 -1.534 -0.000) 1.634 3.039 ( 0.165 -1.028 -0.000) 1.041 3.137 ( 0.641 0.677 0.000) 0.933 3.402 ( 1.500 -0.064 -0.000) 1.501 4.111 ( -1.757 0.271 0.000) 1.778 ======================= Grid point 120 (39/75) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 6.892 -0.126 1.934) 7.160 0.583 ( 6.719 -0.212 2.552) 7.191 0.746 ( 3.008 -0.057 -0.364) 3.031 0.771 ( 3.260 -1.880 -1.641) 4.105 0.911 ( -0.827 2.187 1.966) 3.056 0.981 ( 6.544 1.372 -0.567) 6.711 1.042 ( -0.865 -0.176 2.472) 2.625 1.080 ( -1.703 -0.007 -0.247) 1.720 1.119 ( 4.009 -4.883 -0.485) 6.336 1.211 ( 4.650 0.079 2.607) 5.331 1.255 ( 8.366 1.240 2.100) 8.715 1.381 ( 1.842 -1.761 -0.641) 2.628 1.797 ( -2.234 -0.921 0.212) 2.426 1.900 ( 1.285 -0.362 -0.730) 1.521 2.052 ( 1.036 0.128 -1.589) 1.901 2.356 ( -2.089 2.786 -6.759) 7.604 2.688 ( 0.960 -0.177 2.173) 2.382 2.837 ( -2.162 1.173 -1.726) 3.005 2.923 ( -0.126 0.808 -1.474) 1.686 3.001 ( 0.528 -0.501 -1.578) 1.738 3.029 ( 0.658 -1.355 0.481) 1.581 3.140 ( 0.787 0.495 -0.726) 1.179 3.457 ( 0.110 0.328 6.733) 6.742 4.098 ( -1.899 0.129 -2.061) 2.805 ======================= Grid point 121 (40/75) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 6.915 -0.000 2.804) 7.461 0.620 ( 4.960 -0.000 2.589) 5.595 0.724 ( 2.486 -0.000 -1.256) 2.785 0.743 ( 3.161 -0.000 -0.506) 3.201 0.944 ( 2.379 -0.000 1.050) 2.600 1.016 ( 2.210 -0.000 0.343) 2.236 1.050 ( 0.415 0.000 2.378) 2.414 1.076 ( -0.568 0.000 -0.399) 0.694 1.130 ( -1.908 0.000 4.988) 5.340 1.265 ( 5.946 -0.000 3.369) 6.834 1.299 ( 5.820 -0.000 1.925) 6.130 1.339 ( 3.127 -0.000 -1.727) 3.572 1.795 ( -2.151 0.000 0.626) 2.240 1.880 ( 1.541 -0.000 -1.425) 2.099 2.022 ( 0.231 -0.000 -2.407) 2.418 2.247 ( 0.487 -0.000 -9.821) 9.833 2.730 ( 0.072 0.000 3.359) 3.360 2.817 ( -1.667 0.000 -1.519) 2.255 2.899 ( 0.290 -0.000 -1.820) 1.843 2.973 ( 1.296 -0.000 -2.086) 2.456 3.029 ( 0.700 -0.000 0.668) 0.968 3.126 ( 0.675 -0.000 -1.693) 1.823 3.579 ( -2.111 0.000 8.625) 8.880 4.055 ( -1.408 -0.000 -3.907) 4.153 ======================= Grid point 128 (41/75) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 4.768 1.692 -0.000) 5.059 0.643 ( 2.869 -0.126 -0.000) 2.871 0.760 ( 1.482 1.000 -0.000) 1.788 0.829 ( 0.025 1.418 0.000) 1.418 0.878 ( 1.398 -1.356 -0.000) 1.947 1.019 ( -0.505 -0.348 0.000) 0.614 1.057 ( -2.654 -1.102 0.000) 2.874 1.064 ( 4.912 0.706 -0.000) 4.963 1.180 ( 2.698 2.208 -0.000) 3.487 1.217 ( -0.524 1.257 0.000) 1.362 1.286 ( 2.650 1.759 -0.000) 3.181 1.559 ( 3.971 -4.683 -0.000) 6.139 1.796 ( -2.504 -1.616 0.000) 2.980 1.928 ( 1.285 0.304 -0.000) 1.321 2.067 ( 0.550 0.437 -0.000) 0.702 2.248 ( -0.546 4.914 0.000) 4.944 2.700 ( 1.363 -0.458 -0.000) 1.438 2.769 ( -1.252 1.740 0.000) 2.144 2.902 ( -0.244 0.367 0.000) 0.441 3.055 ( 0.002 -0.862 -0.000) 0.862 3.057 ( -0.155 -0.964 -0.000) 0.976 3.134 ( 0.654 0.881 0.000) 1.097 3.417 ( 0.962 0.409 -0.000) 1.045 4.090 ( -1.155 -0.299 0.000) 1.194 ======================= Grid point 129 (42/75) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 4.614 0.828 0.659) 4.734 0.674 ( 5.145 -0.666 3.203) 6.097 0.779 ( 1.913 0.224 0.532) 1.998 0.833 ( 1.822 -1.495 -1.263) 2.674 0.871 ( -0.579 1.315 1.486) 2.067 1.024 ( -1.170 0.198 -1.775) 2.136 1.027 ( -0.020 0.082 1.230) 1.233 1.081 ( 3.606 0.043 1.045) 3.755 1.182 ( 2.520 0.729 -2.835) 3.862 1.233 ( -1.106 1.155 0.096) 1.602 1.332 ( 7.274 3.378 1.349) 8.133 1.495 ( 5.373 -5.305 0.959) 7.611 1.778 ( -2.791 -1.409 0.360) 3.147 1.925 ( 1.665 -0.196 -0.595) 1.779 2.058 ( 0.313 0.293 -1.887) 1.935 2.279 ( -1.150 4.621 -4.896) 6.830 2.709 ( 1.394 -0.477 1.780) 2.311 2.791 ( -1.687 1.605 -0.512) 2.384 2.907 ( 0.045 1.183 -0.906) 1.490 3.023 ( 0.417 -1.528 -1.282) 2.037 3.049 ( -0.194 -0.935 0.284) 0.996 3.140 ( 0.776 0.887 -0.812) 1.431 3.458 ( 0.666 0.424 4.718) 4.784 4.074 ( -1.569 -0.152 -1.759) 2.362 ======================= Grid point 130 (43/75) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 3.862 1.001 1.283) 4.191 0.702 ( 5.451 -1.199 2.475) 6.106 0.762 ( 1.077 -1.593 -1.315) 2.330 0.791 ( 2.607 -1.161 -1.256) 3.118 0.934 ( -0.942 2.591 2.364) 3.632 1.013 ( -0.378 0.669 -0.775) 1.091 1.051 ( 0.793 0.788 0.590) 1.264 1.102 ( 1.552 -1.008 2.757) 3.320 1.132 ( 0.620 -1.206 -1.231) 1.831 1.275 ( 2.079 4.591 -0.153) 5.042 1.392 ( 7.107 1.222 1.363) 7.339 1.433 ( 4.656 -4.686 0.118) 6.607 1.769 ( -2.647 -0.898 0.691) 2.879 1.906 ( 1.702 -0.475 -1.188) 2.129 2.022 ( -0.168 0.131 -3.186) 3.193 2.232 ( 0.142 2.434 -7.704) 8.080 2.736 ( 0.622 -0.233 2.424) 2.513 2.796 ( -0.980 0.570 -0.700) 1.333 2.900 ( 0.424 0.694 -1.624) 1.816 2.989 ( 0.765 -0.701 -1.251) 1.625 3.041 ( 0.033 -0.648 0.238) 0.691 3.130 ( 0.498 0.384 -1.873) 1.976 3.557 ( -0.723 0.410 7.430) 7.476 4.036 ( -1.222 0.036 -3.204) 3.429 ======================= Grid point 131 (44/75) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 1.856 -0.000 0.653) 1.968 0.717 ( 5.466 -0.000 0.764) 5.520 0.726 ( 0.360 -0.000 -1.068) 1.127 0.764 ( 1.829 -0.000 -1.543) 2.392 0.985 ( 0.770 -0.000 1.665) 1.834 1.008 ( -1.221 0.000 -0.619) 1.369 1.064 ( -1.239 0.000 0.455) 1.320 1.110 ( 3.387 -0.000 1.338) 3.641 1.159 ( -2.178 0.000 3.306) 3.959 1.309 ( 2.313 -0.000 -3.056) 3.833 1.367 ( 2.909 -0.000 1.258) 3.169 1.432 ( 5.250 -0.000 0.617) 5.286 1.777 ( -2.560 0.000 1.248) 2.847 1.882 ( 1.813 -0.000 -1.626) 2.435 1.977 ( -0.852 -0.000 -2.609) 2.745 2.130 ( 1.843 -0.000 -7.795) 8.010 2.768 ( -0.156 0.000 1.962) 1.968 2.791 ( -0.311 0.000 -0.266) 0.409 2.890 ( 0.475 -0.000 -0.244) 0.534 2.965 ( 1.232 -0.000 -1.342) 1.821 3.040 ( 0.049 0.000 0.126) 0.135 3.097 ( -0.062 -0.000 -2.736) 2.737 3.675 ( -1.463 0.000 8.015) 8.147 3.980 ( -0.232 -0.000 -4.483) 4.489 ======================= Grid point 137 (45/75) ======================= q-point: ( 0.56 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 2.165 2.165 0.281) 3.075 0.721 ( 2.272 2.272 4.144) 5.244 0.788 ( 1.148 1.148 0.831) 1.825 0.838 ( -0.088 -0.088 0.784) 0.794 0.878 ( -0.054 -0.054 -1.311) 1.313 1.004 ( -1.267 -1.267 -2.110) 2.769 1.025 ( -0.380 -0.380 1.687) 1.771 1.132 ( 4.543 4.543 -0.153) 6.427 1.179 ( 1.493 1.493 -2.376) 3.178 1.206 ( -1.493 -1.493 0.016) 2.112 1.358 ( 5.448 5.448 1.140) 7.788 1.582 ( -0.588 -0.588 -0.112) 0.839 1.766 ( -2.279 -2.279 0.504) 3.262 1.940 ( 0.989 0.989 -0.669) 1.551 2.058 ( 0.073 0.073 -1.905) 1.908 2.231 ( 2.661 2.661 -4.004) 5.495 2.731 ( 0.491 0.491 1.944) 2.065 2.758 ( 0.121 0.121 -0.270) 0.319 2.898 ( 0.597 0.597 -0.788) 1.155 3.044 ( -0.637 -0.637 -0.842) 1.233 3.048 ( -0.704 -0.704 -0.268) 1.032 3.139 ( 0.951 0.951 -0.764) 1.547 3.460 ( 0.608 0.608 4.112) 4.200 4.063 ( -0.843 -0.843 -1.627) 2.017 ======================= Grid point 139 (46/75) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 2.029 0.825 0.880) 2.360 0.782 ( 3.833 -0.658 1.786) 4.279 0.790 ( -0.153 -1.508 -0.784) 1.707 0.836 ( 1.210 -1.146 -1.363) 2.153 0.877 ( -1.316 2.835 1.517) 3.475 0.989 ( -0.734 0.866 0.129) 1.143 1.054 ( -0.178 -0.290 2.584) 2.606 1.142 ( 2.794 1.222 -4.150) 5.150 1.161 ( 1.942 -1.795 0.776) 2.756 1.225 ( 0.340 4.883 0.226) 4.900 1.444 ( 6.186 4.327 0.657) 7.578 1.541 ( 1.423 -3.445 -1.562) 4.041 1.750 ( -2.586 -1.654 0.912) 3.203 1.932 ( 1.352 0.097 -1.344) 1.909 2.017 ( -0.499 -0.150 -3.345) 3.386 2.201 ( 1.749 3.365 -5.863) 6.982 2.752 ( 0.956 -0.456 1.372) 1.733 2.774 ( -0.571 0.959 0.714) 1.326 2.894 ( 0.661 1.054 -1.344) 1.831 3.014 ( 0.593 -1.315 -1.025) 1.769 3.039 ( -1.204 -0.229 -0.234) 1.248 3.132 ( 0.603 0.488 -1.809) 1.969 3.547 ( 0.041 0.371 6.615) 6.625 4.023 ( -0.747 -0.238 -2.704) 2.816 ======================= Grid point 140 (47/75) ======================= q-point: (-0.22 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.702 -0.073 -0.196) 0.733 0.738 ( -0.674 -1.715 -2.201) 2.870 0.776 ( 2.191 0.335 -1.892) 2.914 0.803 ( 2.720 -1.652 -0.683) 3.254 0.947 ( -1.253 3.048 1.587) 3.658 1.006 ( -0.164 -0.232 0.888) 0.932 1.068 ( 1.785 0.434 -1.523) 2.387 1.122 ( -0.908 1.213 1.099) 1.872 1.168 ( 1.885 -1.790 2.824) 3.838 1.292 ( 1.792 4.742 -0.962) 5.160 1.440 ( 1.473 -3.540 -2.988) 4.862 1.490 ( 4.122 0.895 -1.466) 4.466 1.748 ( -2.583 -0.966 1.332) 3.062 1.907 ( 1.402 -0.344 -1.679) 2.214 1.966 ( -0.814 0.019 -2.988) 3.097 2.147 ( 2.640 1.893 -6.271) 7.063 2.771 ( 0.475 0.066 1.496) 1.571 2.790 ( 0.215 0.152 0.400) 0.479 2.891 ( 0.589 0.806 -0.690) 1.214 2.984 ( 0.783 -0.828 -1.002) 1.518 3.035 ( -0.960 0.009 -0.090) 0.965 3.097 ( -0.050 -0.255 -2.974) 2.985 3.659 ( -0.595 0.245 7.859) 7.886 3.978 ( 0.128 0.215 -3.526) 3.535 ======================= Grid point 141 (48/75) ======================= q-point: (-0.11 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -0.860 -0.000 -2.406) 2.555 0.692 ( -1.304 0.000 -2.358) 2.694 0.746 ( 0.460 -0.000 -2.560) 2.601 0.769 ( 2.127 -0.000 -1.746) 2.752 0.993 ( 0.265 -0.000 -0.713) 0.760 1.008 ( -1.921 0.000 2.048) 2.808 1.050 ( 1.612 -0.000 -1.238) 2.032 1.174 ( -2.279 0.000 2.668) 3.508 1.185 ( 3.725 -0.000 1.913) 4.187 1.288 ( 1.960 -0.000 -3.936) 4.397 1.375 ( -0.928 0.000 -1.745) 1.976 1.452 ( 1.140 -0.000 -4.381) 4.527 1.765 ( -2.500 0.000 1.895) 3.137 1.879 ( 1.390 -0.000 -1.740) 2.227 1.942 ( -1.149 0.000 0.007) 1.149 2.075 ( 3.476 -0.000 -4.989) 6.081 2.793 ( 0.727 -0.000 1.261) 1.455 2.796 ( 0.571 -0.000 0.557) 0.798 2.893 ( -0.264 0.000 0.065) 0.272 2.960 ( 1.131 -0.000 -2.051) 2.343 3.039 ( -0.740 0.000 0.702) 1.020 3.049 ( -0.894 -0.000 -2.462) 2.620 3.779 ( -0.578 0.000 8.023) 8.044 3.921 ( 1.420 -0.000 -4.568) 4.784 ======================= Grid point 148 (49/75) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -0.327 -0.327 -0.443) 0.640 0.746 ( -1.538 -1.538 -2.516) 3.326 0.786 ( 0.615 0.615 -3.205) 3.321 0.845 ( -0.694 -0.694 -0.853) 1.300 0.906 ( 2.149 2.149 2.088) 3.687 1.006 ( 0.437 0.437 1.541) 1.661 1.091 ( 2.057 2.057 -4.517) 5.372 1.093 ( -0.645 -0.645 3.043) 3.176 1.205 ( -0.642 -0.642 2.711) 2.859 1.259 ( 3.941 3.941 -0.203) 5.577 1.475 ( -0.363 -0.363 -4.278) 4.309 1.515 ( 1.745 1.745 -2.520) 3.527 1.736 ( -1.965 -1.965 1.466) 3.142 1.921 ( 0.483 0.483 -1.759) 1.887 1.958 ( -0.512 -0.512 -3.084) 3.168 2.152 ( 2.904 2.904 -5.419) 6.799 2.775 ( 0.426 0.426 1.079) 1.236 2.791 ( 0.280 0.280 0.988) 1.064 2.888 ( 0.856 0.856 -0.840) 1.474 3.002 ( 0.312 0.312 -1.672) 1.729 3.020 ( -1.217 -1.217 0.419) 1.771 3.100 ( -0.209 -0.209 -2.925) 2.940 3.653 ( 0.010 0.010 7.772) 7.772 3.977 ( 0.301 0.301 -3.127) 3.156 ======================= Grid point 149 (50/75) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -1.209 -0.435 -3.685) 3.902 0.685 ( -1.379 -1.243 -3.154) 3.660 0.751 ( 0.275 0.004 -2.508) 2.523 0.791 ( -0.875 -1.681 -3.353) 3.852 0.962 ( 1.195 2.915 0.492) 3.189 1.020 ( 0.327 -0.661 0.087) 0.743 1.074 ( 2.714 0.971 -0.799) 2.991 1.132 ( -1.793 0.859 2.083) 2.879 1.237 ( 1.997 -0.774 2.739) 3.477 1.292 ( 1.541 2.468 -2.264) 3.687 1.377 ( -1.065 -1.681 -5.201) 5.568 1.462 ( 0.038 -0.319 -6.400) 6.408 1.741 ( -2.014 -1.087 2.063) 3.081 1.897 ( 0.842 -0.260 -1.679) 1.896 1.926 ( -0.987 0.034 -0.718) 1.221 2.110 ( 3.208 1.730 -4.792) 6.021 2.799 ( 0.707 0.462 1.379) 1.617 2.806 ( 0.503 0.003 0.949) 1.074 2.889 ( 0.457 0.661 -0.624) 1.017 2.976 ( 1.136 -0.101 -2.268) 2.539 3.019 ( -1.559 0.031 0.342) 1.596 3.048 ( -0.958 -1.110 -2.172) 2.620 3.773 ( -0.141 0.092 8.273) 8.274 3.936 ( 1.408 0.762 -3.646) 3.982 ======================= Grid point 150 (51/75) ======================= q-point: (-0.11 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -2.013 -0.000 -5.596) 5.947 0.616 ( -2.666 0.000 -4.528) 5.255 0.708 ( -0.494 -0.000 -2.675) 2.721 0.729 ( -1.276 -0.000 -3.345) 3.580 0.986 ( 1.399 -0.000 -2.020) 2.457 0.999 ( -0.140 -0.000 -0.639) 0.654 1.084 ( 2.225 -0.000 1.396) 2.627 1.171 ( -3.077 0.000 1.944) 3.640 1.229 ( 1.205 -0.000 -6.781) 6.887 1.251 ( 1.201 -0.000 -1.127) 1.647 1.307 ( -2.012 0.000 -4.144) 4.607 1.356 ( -0.466 -0.000 -5.588) 5.607 1.768 ( -1.802 0.000 2.659) 3.212 1.870 ( 0.865 -0.000 -1.514) 1.744 1.938 ( -2.924 0.000 2.422) 3.797 2.060 ( 2.733 -0.000 -3.419) 4.377 2.819 ( 0.849 -0.000 1.105) 1.394 2.830 ( 1.011 -0.000 1.949) 2.196 2.888 ( 0.227 -0.000 0.031) 0.229 2.919 ( 0.484 -0.000 -5.042) 5.065 3.016 ( -1.000 0.000 -0.150) 1.011 3.041 ( -1.603 0.000 1.437) 2.153 3.883 ( 2.799 -0.000 -4.691) 5.462 3.894 ( 0.133 0.000 7.929) 7.930 ======================= Grid point 158 (52/75) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.734 -0.734 -6.241) 6.327 0.602 ( -1.852 -1.852 -5.331) 5.940 0.711 ( -0.621 -0.621 -2.676) 2.817 0.715 ( -1.121 -1.121 -3.773) 4.092 0.984 ( 2.087 2.087 -0.657) 3.024 1.011 ( 0.630 0.630 -2.121) 2.301 1.118 ( 0.957 0.957 2.656) 2.981 1.125 ( -1.160 -1.160 -0.135) 1.646 1.236 ( -1.640 -1.640 -9.070) 9.362 1.264 ( 0.866 0.866 -3.971) 4.156 1.291 ( -0.677 -0.677 -2.953) 3.105 1.358 ( 0.202 0.202 -2.824) 2.838 1.756 ( -1.006 -1.006 2.781) 3.124 1.881 ( 0.035 0.035 -1.441) 1.441 1.909 ( -1.658 -1.658 0.729) 2.456 2.080 ( 1.546 1.546 -3.971) 4.533 2.829 ( 0.154 0.154 1.638) 1.653 2.830 ( 0.267 0.267 1.650) 1.693 2.894 ( 1.311 1.311 0.079) 1.855 2.925 ( 0.207 0.207 -5.613) 5.621 3.009 ( -0.732 -0.732 0.535) 1.165 3.026 ( -1.270 -1.270 0.881) 2.001 3.895 ( 0.163 0.163 7.972) 7.975 3.904 ( 1.672 1.672 -3.791) 4.468 ======================= Grid point 159 (53/75) ======================= q-point: (-0.11 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -1.940 -0.000 -7.652) 7.894 0.487 ( -3.141 -0.000 -7.296) 7.943 0.658 ( -0.384 -0.000 -2.935) 2.960 0.664 ( -1.071 -0.000 -2.901) 3.092 0.941 ( 1.366 -0.000 -11.147) 11.231 0.992 ( 1.609 -0.000 -1.678) 2.325 1.055 ( -4.735 0.000 -6.636) 8.152 1.087 ( -2.587 0.000 -2.852) 3.851 1.182 ( 0.295 0.000 2.520) 2.537 1.206 ( 0.398 -0.000 -4.484) 4.502 1.225 ( -1.468 0.000 -1.808) 2.329 1.365 ( 4.422 -0.000 -0.271) 4.430 1.792 ( -0.851 0.000 2.964) 3.084 1.858 ( 0.345 -0.000 -1.242) 1.288 1.911 ( -6.459 0.000 2.147) 6.807 2.039 ( 0.801 -0.000 -2.656) 2.775 2.824 ( 0.844 -0.000 -5.500) 5.564 2.863 ( -0.417 0.000 1.325) 1.389 2.864 ( -0.533 0.000 2.399) 2.457 2.922 ( 3.035 -0.000 1.549) 3.408 3.008 ( -0.394 0.000 0.035) 0.395 3.032 ( -2.638 0.000 1.091) 2.854 3.856 ( 3.202 -0.000 -4.563) 5.575 4.009 ( 0.333 0.000 7.065) 7.073 ======================= Grid point 168 (54/75) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 -0.000 -9.693) 9.693 0.335 ( 0.000 -0.000 -9.693) 9.693 0.623 ( 0.000 -0.000 -1.280) 1.280 0.623 ( 0.000 -0.000 -1.280) 1.280 0.663 ( 0.000 -0.000 -21.299) 21.299 0.969 ( 0.000 -0.000 -6.942) 6.942 0.995 ( 0.000 -0.000 -1.713) 1.713 0.995 ( 0.000 -0.000 -1.713) 1.713 1.150 ( 0.000 -0.000 -3.178) 3.178 1.150 ( 0.000 -0.000 -3.178) 3.178 1.286 ( -0.000 0.000 6.555) 6.555 1.419 ( -0.000 0.000 0.774) 0.774 1.828 ( -0.000 0.000 2.525) 2.525 1.844 ( 0.000 -0.000 -0.877) 0.877 1.844 ( 0.000 -0.000 -0.877) 0.877 2.011 ( 0.000 -0.000 -1.541) 1.541 2.738 ( 0.000 -0.000 -5.783) 5.783 2.897 ( -0.000 0.000 2.624) 2.624 2.897 ( -0.000 0.000 2.624) 2.624 2.996 ( -0.000 0.000 3.149) 3.149 3.002 ( 0.000 -0.000 -0.542) 0.542 3.002 ( 0.000 -0.000 -0.542) 0.542 3.827 ( 0.000 -0.000 -3.480) 3.480 4.103 ( -0.000 0.000 5.243) 5.243 ======================= Grid point 189 (55/75) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 1.416 1.416 3.478) 4.013 0.771 ( 0.624 0.624 -2.888) 3.020 0.776 ( 2.228 2.228 1.585) 3.528 0.833 ( -1.330 -1.330 -2.318) 2.986 0.872 ( -0.096 -0.096 2.687) 2.691 0.924 ( -0.982 -0.982 -3.416) 3.688 1.009 ( -0.012 -0.012 0.714) 0.714 1.017 ( -1.322 -1.322 0.744) 2.013 1.280 ( -0.250 -0.250 3.703) 3.719 1.309 ( 0.596 0.596 -0.504) 0.982 1.377 ( 0.476 0.476 5.723) 5.762 1.465 ( 0.640 0.640 -5.209) 5.287 1.869 ( 0.177 0.177 0.980) 1.012 1.881 ( 0.534 0.534 -1.105) 1.338 1.944 ( -0.637 -0.637 -0.863) 1.248 1.947 ( -0.185 -0.185 -2.372) 2.386 2.787 ( 0.064 0.064 0.601) 0.607 2.803 ( -0.157 -0.157 -1.350) 1.368 2.862 ( -0.213 -0.213 4.423) 4.433 2.930 ( 0.022 0.022 -4.595) 4.595 3.080 ( 0.241 0.241 0.799) 0.868 3.088 ( 0.407 0.407 -0.298) 0.648 3.772 ( -0.525 -0.525 7.681) 7.717 3.877 ( -0.113 -0.113 -6.914) 6.916 ======================= Grid point 194 (56/75) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 7.115 -0.000 -0.000) 7.115 0.571 ( 7.176 -0.000 -0.000) 7.176 0.756 ( 3.321 -0.000 -0.000) 3.321 0.770 ( 3.583 -0.000 -0.000) 3.583 0.912 ( -2.060 0.000 0.000) 2.060 1.012 ( 4.056 -0.000 -0.000) 4.056 1.019 ( -0.632 0.000 0.000) 0.632 1.059 ( 14.269 -0.000 -0.000) 14.269 1.082 ( -2.058 0.000 0.000) 2.058 1.186 ( 3.009 -0.000 -0.000) 3.009 1.249 ( 9.750 -0.000 -0.000) 9.750 1.383 ( 0.373 -0.000 -0.000) 0.373 1.789 ( -2.181 0.000 0.000) 2.181 1.903 ( 1.117 -0.000 -0.000) 1.117 2.065 ( 1.464 -0.000 -0.000) 1.464 2.429 ( -3.458 0.000 0.000) 3.458 2.671 ( 1.251 -0.000 -0.000) 1.251 2.866 ( -2.715 0.000 0.000) 2.715 2.944 ( -0.051 0.000 0.000) 0.051 3.006 ( 0.984 -0.000 -0.000) 0.984 3.016 ( -0.670 0.000 0.000) 0.670 3.148 ( 0.828 -0.000 -0.000) 0.828 3.401 ( 1.981 -0.000 -0.000) 1.981 4.114 ( -2.198 0.000 0.000) 2.198 ======================= Grid point 203 (57/75) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 5.595 -0.466 -0.000) 5.615 0.653 ( 5.456 0.373 -0.000) 5.469 0.789 ( 2.754 0.993 -0.000) 2.928 0.829 ( 2.650 -1.665 -0.000) 3.130 0.867 ( -1.903 1.402 0.000) 2.364 1.008 ( -1.143 -0.258 0.000) 1.172 1.048 ( -2.957 0.023 0.000) 2.957 1.062 ( 3.757 -0.650 -0.000) 3.813 1.224 ( 3.342 0.890 -0.000) 3.459 1.236 ( 6.030 0.292 -0.000) 6.037 1.366 ( 9.532 2.355 -0.000) 9.819 1.422 ( 4.319 -3.258 -0.000) 5.410 1.760 ( -2.781 -0.754 0.000) 2.882 1.925 ( 1.683 -0.472 -0.000) 1.748 2.077 ( 0.456 0.303 -0.000) 0.548 2.369 ( -2.438 2.685 0.000) 3.627 2.691 ( 1.556 -0.160 -0.000) 1.564 2.820 ( -2.314 1.380 0.000) 2.694 2.933 ( 0.204 1.619 0.000) 1.631 3.020 ( -0.298 -1.481 -0.000) 1.511 3.025 ( 0.567 -0.957 -0.000) 1.112 3.155 ( 0.680 0.464 -0.000) 0.823 3.425 ( 1.642 0.190 -0.000) 1.653 4.084 ( -2.145 -0.120 0.000) 2.149 ======================= Grid point 204 (58/75) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 5.903 -0.000 2.632) 6.463 0.661 ( 4.672 -0.000 0.852) 4.749 0.785 ( 1.868 -0.000 -2.684) 3.270 0.795 ( 2.931 -0.000 -0.557) 2.983 0.911 ( -1.505 0.000 3.134) 3.476 1.025 ( -1.364 0.000 2.318) 2.689 1.032 ( -1.438 0.000 -1.137) 1.833 1.073 ( 1.143 -0.000 1.355) 1.772 1.160 ( 6.216 -0.000 -4.571) 7.716 1.302 ( 7.213 -0.000 3.804) 8.154 1.370 ( 4.415 -0.000 -0.680) 4.467 1.407 ( 6.918 -0.000 0.186) 6.920 1.757 ( -2.679 0.000 0.217) 2.687 1.916 ( 1.605 -0.000 -0.617) 1.719 2.064 ( 0.316 -0.000 -2.072) 2.096 2.348 ( -1.782 -0.000 -5.099) 5.402 2.702 ( 1.288 -0.000 1.634) 2.081 2.818 ( -1.872 0.000 -1.324) 2.293 2.932 ( 0.512 -0.000 -1.762) 1.835 3.002 ( -0.256 -0.000 -0.807) 0.846 3.026 ( 0.639 -0.000 0.826) 1.044 3.153 ( 0.613 -0.000 -0.794) 1.004 3.465 ( 0.708 0.000 4.940) 4.991 4.071 ( -2.014 0.000 -1.623) 2.587 ======================= Grid point 212 (59/75) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.564 0.853 -0.000) 3.665 0.704 ( 3.577 1.410 -0.000) 3.845 0.803 ( 1.909 1.555 -0.000) 2.462 0.835 ( -0.999 0.294 0.000) 1.042 0.878 ( 1.171 -1.258 -0.000) 1.719 0.998 ( -1.460 -1.010 0.000) 1.775 1.009 ( -2.581 -0.446 0.000) 2.619 1.128 ( 1.388 -3.258 -0.000) 3.542 1.226 ( 2.251 5.935 0.000) 6.347 1.248 ( 2.917 1.985 -0.000) 3.528 1.429 ( 7.996 5.765 -0.000) 9.857 1.548 ( 2.932 -3.912 -0.000) 4.889 1.737 ( -2.704 -1.445 0.000) 3.066 1.955 ( 1.850 0.188 -0.000) 1.860 2.073 ( -0.427 0.072 0.000) 0.433 2.306 ( 0.271 3.408 0.000) 3.419 2.716 ( 1.549 -0.226 -0.000) 1.565 2.774 ( -1.296 1.334 0.000) 1.860 2.916 ( 0.636 1.384 0.000) 1.524 3.037 ( -0.479 -1.333 -0.000) 1.417 3.041 ( -0.156 -0.806 -0.000) 0.821 3.155 ( 0.667 0.716 0.000) 0.978 3.439 ( 1.136 0.620 -0.000) 1.294 4.064 ( -1.558 -0.715 0.000) 1.714 ======================= Grid point 213 (60/75) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 3.265 1.034 0.128) 3.427 0.731 ( 4.446 -0.862 2.293) 5.076 0.801 ( 0.748 0.012 -1.995) 2.131 0.838 ( 1.680 -0.889 -0.698) 2.024 0.881 ( -0.784 1.445 2.315) 2.839 0.997 ( -2.462 0.230 0.076) 2.474 1.010 ( -1.643 -0.596 1.745) 2.470 1.101 ( 0.242 -2.309 1.736) 2.899 1.225 ( 4.022 0.779 -4.654) 6.200 1.316 ( 3.787 6.430 0.004) 7.462 1.482 ( 5.023 -3.989 -0.101) 6.415 1.502 ( 7.609 2.147 0.189) 7.908 1.724 ( -2.746 -0.750 0.328) 2.866 1.945 ( 1.961 -0.531 -0.725) 2.157 2.059 ( -0.762 0.194 -2.177) 2.315 2.316 ( -0.344 2.208 -3.878) 4.476 2.724 ( 1.512 -0.300 1.334) 2.039 2.788 ( -1.424 0.963 -0.301) 1.746 2.930 ( 0.701 1.403 -1.230) 1.993 3.008 ( -0.083 -1.366 -0.777) 1.573 3.036 ( -0.134 -0.436 0.324) 0.559 3.158 ( 0.526 0.352 -0.831) 1.045 3.474 ( 0.801 0.299 3.777) 3.872 4.047 ( -1.669 -0.304 -1.196) 2.076 ======================= Grid point 214 (61/75) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 1.810 -0.000 -0.159) 1.817 0.749 ( 1.221 -0.000 -0.271) 1.251 0.772 ( 3.545 -0.000 0.194) 3.550 0.816 ( 2.063 -0.000 -1.492) 2.546 0.937 ( -1.570 0.000 2.796) 3.206 0.997 ( -1.433 0.000 -0.002) 1.433 1.047 ( -1.461 0.000 3.205) 3.523 1.116 ( 1.114 -0.000 2.355) 2.605 1.158 ( 3.551 -0.000 -4.297) 5.575 1.384 ( 2.721 -0.000 -2.466) 3.672 1.407 ( 3.602 -0.000 -0.009) 3.602 1.518 ( 7.301 -0.000 -0.778) 7.342 1.726 ( -2.677 0.000 0.723) 2.773 1.926 ( 1.722 -0.000 -1.254) 2.130 2.016 ( -0.842 -0.000 -3.523) 3.622 2.256 ( 0.952 -0.000 -6.136) 6.210 2.746 ( 1.093 -0.000 1.844) 2.143 2.790 ( -0.490 0.000 -0.150) 0.513 2.915 ( 0.936 -0.000 -1.670) 1.915 2.987 ( -0.133 -0.000 -0.712) 0.725 3.037 ( -0.287 0.000 0.050) 0.292 3.137 ( 0.306 -0.000 -2.260) 2.281 3.553 ( -0.160 0.000 6.548) 6.550 4.021 ( -0.993 -0.000 -2.236) 2.447 ======================= Grid point 221 (62/75) ======================= q-point: ( 0.56 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 1.799 1.799 -0.694) 2.637 0.781 ( 2.014 2.014 3.549) 4.551 0.804 ( -0.525 -0.525 -1.535) 1.705 0.839 ( 0.769 0.769 0.771) 1.333 0.877 ( -0.003 -0.003 -1.009) 1.009 0.973 ( -1.064 -1.064 0.360) 1.547 1.003 ( -1.179 -1.179 2.099) 2.681 1.124 ( -2.638 -2.638 1.946) 4.209 1.251 ( 2.221 2.221 -4.063) 5.136 1.286 ( 6.133 6.133 -0.942) 8.724 1.532 ( 6.571 6.571 -0.313) 9.298 1.559 ( -1.062 -1.062 -0.492) 1.581 1.708 ( -1.853 -1.853 0.445) 2.658 1.968 ( 0.958 0.958 -1.038) 1.707 2.048 ( -0.768 -0.768 -1.994) 2.271 2.295 ( 1.876 1.876 -3.304) 4.237 2.746 ( 0.510 0.510 1.589) 1.745 2.762 ( 0.094 0.094 -0.137) 0.191 2.923 ( 1.203 1.203 -0.920) 1.934 3.023 ( -1.073 -1.073 -0.367) 1.561 3.033 ( -0.223 -0.223 -0.556) 0.639 3.159 ( 0.488 0.488 -0.776) 1.038 3.477 ( 0.597 0.597 3.396) 3.499 4.038 ( -0.973 -0.973 -1.010) 1.706 ======================= Grid point 223 (63/75) ======================= q-point: (-0.33 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.825 0.598 -0.946) 1.391 0.760 ( -0.798 -1.358 -2.184) 2.693 0.823 ( 2.546 -0.062 0.184) 2.553 0.842 ( 1.161 -0.556 -1.276) 1.812 0.901 ( -0.537 2.320 2.722) 3.616 0.985 ( -0.467 -0.099 1.538) 1.610 1.030 ( -1.638 -0.843 3.416) 3.881 1.131 ( -0.558 -1.306 3.007) 3.325 1.200 ( 3.064 0.866 -5.062) 5.981 1.351 ( 3.696 6.066 -1.882) 7.348 1.497 ( 0.382 -3.851 -2.541) 4.630 1.588 ( 5.931 3.254 -2.220) 7.120 1.699 ( -2.194 -0.962 0.829) 2.535 1.951 ( 1.337 -0.172 -1.705) 2.173 2.001 ( -1.299 -0.204 -3.241) 3.498 2.262 ( 1.852 1.757 -4.730) 5.375 2.763 ( 1.145 -0.133 1.277) 1.720 2.781 ( -0.291 0.654 0.870) 1.126 2.921 ( 1.152 1.162 -1.534) 2.243 2.996 ( -0.209 -1.590 -0.441) 1.663 3.026 ( -1.003 0.265 -0.601) 1.199 3.141 ( 0.238 0.090 -2.346) 2.360 3.552 ( 0.129 0.176 5.983) 5.987 4.011 ( -0.580 -0.200 -1.543) 1.661 ======================= Grid point 224 (64/75) ======================= q-point: (-0.22 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -0.319 -0.000 -1.696) 1.726 0.714 ( -0.874 -0.000 -2.490) 2.639 0.799 ( 0.642 -0.000 -3.145) 3.209 0.816 ( 0.775 -0.000 -1.596) 1.774 0.963 ( 0.383 0.000 2.688) 2.715 1.000 ( 0.571 -0.000 0.802) 0.984 1.075 ( -1.260 0.000 2.893) 3.156 1.138 ( 1.890 -0.000 -3.182) 3.701 1.179 ( 1.511 0.000 3.870) 4.155 1.373 ( 2.089 -0.000 -3.580) 4.145 1.407 ( 0.252 -0.000 -2.867) 2.878 1.552 ( 3.397 -0.000 -5.207) 6.217 1.708 ( -2.224 0.000 1.375) 2.615 1.922 ( 1.096 -0.000 -1.898) 2.192 1.954 ( -0.909 -0.000 -2.774) 2.919 2.199 ( 2.888 -0.000 -5.355) 6.085 2.783 ( 0.930 -0.000 1.371) 1.657 2.794 ( 0.275 -0.000 0.599) 0.659 2.909 ( 1.207 -0.000 -1.202) 1.703 2.980 ( -0.024 -0.000 -0.086) 0.089 3.021 ( -1.443 0.000 -0.248) 1.465 3.094 ( -0.069 -0.000 -3.863) 3.863 3.655 ( -0.252 0.000 7.692) 7.697 3.983 ( 0.360 -0.000 -2.271) 2.299 ======================= Grid point 232 (65/75) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.294 -0.294 -2.151) 2.190 0.711 ( -0.954 -0.954 -2.629) 2.955 0.801 ( 0.411 0.411 -3.275) 3.326 0.821 ( -0.902 -0.902 -2.697) 2.983 0.964 ( 2.056 2.056 2.789) 4.029 1.012 ( 0.098 0.098 1.533) 1.539 1.060 ( -1.490 -1.490 3.641) 4.207 1.150 ( 2.005 2.005 -3.841) 4.775 1.197 ( -0.108 -0.108 4.045) 4.047 1.361 ( 3.010 3.010 -3.001) 5.208 1.432 ( -1.717 -1.717 -4.277) 4.918 1.576 ( 1.842 1.842 -6.824) 7.304 1.692 ( -1.225 -1.225 1.472) 2.274 1.933 ( 0.332 0.332 -2.075) 2.127 1.944 ( -0.446 -0.446 -2.526) 2.604 2.220 ( 1.900 1.900 -4.861) 5.554 2.790 ( 0.545 0.545 1.039) 1.294 2.797 ( 0.133 0.133 0.993) 1.011 2.918 ( 1.359 1.359 -1.341) 2.344 2.990 ( -0.900 -0.900 0.397) 1.334 3.000 ( -0.653 -0.653 -0.661) 1.136 3.094 ( -0.114 -0.114 -4.031) 4.034 3.653 ( -0.023 -0.023 7.618) 7.619 3.986 ( 0.280 0.280 -1.743) 1.787 ======================= Grid point 233 (66/75) ======================= q-point: (-0.22 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -0.886 -0.000 -3.847) 3.948 0.657 ( -0.884 -0.000 -3.935) 4.033 0.752 ( 0.065 -0.000 -3.590) 3.590 0.762 ( -1.328 -0.000 -3.662) 3.896 1.010 ( 1.641 -0.000 0.682) 1.777 1.018 ( 0.907 -0.000 -0.076) 0.910 1.095 ( -0.844 0.000 1.938) 2.114 1.121 ( 0.253 -0.000 -0.951) 0.984 1.262 ( 1.731 -0.000 3.572) 3.969 1.335 ( 1.175 -0.000 -4.557) 4.706 1.349 ( -0.726 -0.000 -4.089) 4.153 1.454 ( -0.478 -0.000 -10.035) 10.047 1.711 ( -1.182 0.000 2.265) 2.554 1.904 ( 0.487 -0.000 -1.894) 1.956 1.913 ( -0.789 0.000 -1.551) 1.740 2.160 ( 2.068 -0.000 -5.059) 5.466 2.810 ( 0.279 0.000 0.942) 0.983 2.811 ( 0.230 0.000 1.235) 1.256 2.911 ( 1.527 -0.000 -0.935) 1.791 2.983 ( 0.573 -0.000 -0.266) 0.632 3.002 ( -1.696 0.000 0.748) 1.854 3.025 ( -0.723 -0.000 -4.560) 4.617 3.772 ( -0.044 0.000 8.444) 8.444 3.959 ( 0.986 -0.000 -2.447) 2.638 ======================= Grid point 242 (67/75) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 -0.000 -6.523) 6.523 0.572 ( 0.000 -0.000 -6.523) 6.523 0.702 ( 0.000 -0.000 -3.185) 3.185 0.702 ( 0.000 -0.000 -3.185) 3.185 1.020 ( 0.000 -0.000 -0.543) 0.543 1.020 ( 0.000 -0.000 -0.543) 0.543 1.100 ( 0.000 -0.000 -0.738) 0.738 1.130 ( -0.000 0.000 2.358) 2.358 1.210 ( 0.000 -0.000 -14.302) 14.302 1.278 ( 0.000 -0.000 -4.603) 4.603 1.278 ( 0.000 -0.000 -4.603) 4.603 1.369 ( -0.000 0.000 1.847) 1.847 1.742 ( -0.000 0.000 2.943) 2.943 1.881 ( 0.000 -0.000 -1.621) 1.621 1.881 ( 0.000 -0.000 -1.621) 1.621 2.102 ( 0.000 -0.000 -4.607) 4.607 2.830 ( -0.000 0.000 1.630) 1.630 2.830 ( -0.000 0.000 1.630) 1.630 2.925 ( -0.000 0.000 0.971) 0.971 2.928 ( 0.000 -0.000 -6.526) 6.526 2.999 ( -0.000 0.000 0.676) 0.676 2.999 ( -0.000 0.000 0.676) 0.676 3.897 ( -0.000 0.000 8.310) 8.310 3.929 ( 0.000 -0.000 -3.004) 3.004 ======================= Grid point 291 (68/75) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 5.050 -0.000 -0.000) 5.050 0.715 ( 3.687 -0.000 -0.000) 3.687 0.834 ( 2.266 -0.000 -0.000) 2.266 0.845 ( 1.838 -0.000 -0.000) 1.838 0.847 ( -2.152 0.000 0.000) 2.152 0.987 ( -1.700 0.000 0.000) 1.700 1.004 ( -3.397 0.000 0.000) 3.397 1.069 ( -0.231 0.000 0.000) 0.231 1.276 ( 3.205 -0.000 -0.000) 3.205 1.373 ( 7.985 -0.000 -0.000) 7.985 1.423 ( 3.118 -0.000 -0.000) 3.118 1.527 ( 9.505 -0.000 -0.000) 9.505 1.717 ( -2.761 0.000 0.000) 2.761 1.945 ( 1.990 -0.000 -0.000) 1.990 2.078 ( -0.781 0.000 0.000) 0.781 2.361 ( -1.316 0.000 0.000) 1.316 2.712 ( 1.602 -0.000 -0.000) 1.602 2.798 ( -2.101 0.000 0.000) 2.101 2.957 ( 0.895 -0.000 -0.000) 0.895 2.999 ( -0.541 0.000 0.000) 0.541 3.027 ( 0.478 -0.000 -0.000) 0.478 3.166 ( 0.488 -0.000 -0.000) 0.488 3.448 ( 1.352 -0.000 -0.000) 1.352 4.054 ( -2.064 0.000 0.000) 2.064 ======================= Grid point 300 (69/75) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 2.481 0.320 -0.000) 2.501 0.757 ( 3.686 1.104 -0.000) 3.848 0.818 ( -1.586 0.175 0.000) 1.596 0.847 ( 1.506 1.280 -0.000) 1.977 0.876 ( 0.810 -0.972 -0.000) 1.266 0.958 ( -2.591 -0.302 0.000) 2.608 0.971 ( -1.924 -1.009 0.000) 2.173 1.071 ( -1.914 -2.235 -0.000) 2.943 1.307 ( 2.359 1.183 -0.000) 2.639 1.380 ( 5.146 6.275 0.000) 8.115 1.526 ( 1.712 -3.913 -0.000) 4.272 1.616 ( 8.013 4.649 -0.000) 9.264 1.688 ( -2.198 -0.780 0.000) 2.332 1.979 ( 1.965 -0.493 -0.000) 2.026 2.057 ( -1.820 -0.007 0.000) 1.820 2.342 ( 0.237 1.275 0.000) 1.296 2.734 ( 1.359 -0.191 -0.000) 1.372 2.769 ( -1.316 0.595 0.000) 1.444 2.952 ( 1.092 1.761 0.000) 2.072 3.009 ( -0.618 -1.501 -0.000) 1.623 3.033 ( 0.055 -0.263 -0.000) 0.268 3.169 ( 0.373 0.292 -0.000) 0.474 3.460 ( 0.890 0.408 -0.000) 0.979 4.033 ( -1.468 -0.619 0.000) 1.593 ======================= Grid point 301 (70/75) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 1.897 -0.000 -1.142) 2.214 0.771 ( 2.032 -0.000 -0.114) 2.035 0.810 ( 1.377 -0.000 -0.191) 1.390 0.857 ( 1.482 -0.000 -0.625) 1.608 0.883 ( -0.512 0.000 1.965) 2.030 0.965 ( -2.167 0.000 0.872) 2.336 0.979 ( -1.931 0.000 2.339) 3.033 1.074 ( -1.305 0.000 2.512) 2.831 1.280 ( 3.044 -0.000 -4.238) 5.218 1.453 ( 2.802 -0.000 -1.589) 3.221 1.457 ( 3.371 -0.000 -0.283) 3.383 1.641 ( 7.857 -0.000 -1.228) 7.953 1.685 ( -2.292 0.000 0.289) 2.310 1.966 ( 1.844 -0.000 -0.869) 2.039 2.042 ( -1.882 0.000 -2.142) 2.851 2.330 ( 0.342 -0.000 -2.763) 2.784 2.741 ( 1.323 -0.000 1.144) 1.749 2.777 ( -1.097 0.000 0.448) 1.185 2.957 ( 1.216 -0.000 -1.586) 1.998 2.990 ( -0.474 0.000 -0.394) 0.616 3.032 ( -0.277 0.000 -0.042) 0.281 3.165 ( 0.301 -0.000 -0.924) 0.972 3.486 ( 0.646 0.000 3.111) 3.178 4.024 ( -1.321 0.000 -0.628) 1.463 ======================= Grid point 309 (71/75) ======================= q-point: ( 0.56 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 1.088 1.088 -1.919) 2.459 0.783 ( -0.688 -0.688 -2.160) 2.369 0.832 ( 1.737 1.737 3.034) 3.903 0.863 ( 0.702 0.702 -0.359) 1.056 0.877 ( 0.001 0.001 -0.200) 0.200 0.948 ( -0.710 -0.710 2.064) 2.295 0.965 ( -1.471 -1.471 2.295) 3.097 1.066 ( -1.486 -1.486 2.851) 3.542 1.302 ( 1.441 1.441 -3.735) 4.255 1.434 ( 4.291 4.291 -1.523) 6.256 1.519 ( -1.418 -1.418 -1.409) 2.451 1.667 ( -1.168 -1.168 0.332) 1.685 1.697 ( 4.913 4.913 -1.758) 7.167 1.988 ( 0.525 0.525 -1.274) 1.475 2.019 ( -1.256 -1.256 -1.759) 2.500 2.331 ( 0.792 0.792 -2.224) 2.490 2.757 ( 0.300 0.300 1.249) 1.319 2.762 ( -0.040 -0.040 0.678) 0.680 2.959 ( 1.314 1.314 -1.111) 2.165 2.995 ( -0.877 -0.877 -0.421) 1.310 3.028 ( -0.275 -0.275 -0.736) 0.832 3.167 ( 0.167 0.167 -0.920) 0.950 3.491 ( 0.344 0.344 2.879) 2.920 4.015 ( -0.650 -0.650 -0.378) 0.994 ======================= Grid point 311 (72/75) ======================= q-point: (-0.33 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.193 -0.000 -2.214) 2.223 0.740 ( -0.584 -0.000 -2.507) 2.574 0.847 ( 0.714 -0.000 -1.443) 1.610 0.847 ( 0.404 -0.000 -2.250) 2.286 0.923 ( 1.164 0.000 4.575) 4.721 0.980 ( 0.009 0.000 2.437) 2.437 0.997 ( -1.881 0.000 3.302) 3.800 1.116 ( -0.510 0.000 4.971) 4.997 1.243 ( 1.999 -0.000 -5.375) 5.735 1.448 ( 1.507 -0.000 -3.121) 3.466 1.456 ( 0.479 -0.000 -2.874) 2.914 1.667 ( -1.326 0.000 0.746) 1.521 1.682 ( 3.847 -0.000 -4.753) 6.115 1.964 ( 0.823 -0.000 -1.929) 2.098 1.980 ( -1.368 0.000 -2.572) 2.913 2.295 ( 1.285 -0.000 -3.598) 3.820 2.775 ( 0.739 -0.000 1.409) 1.591 2.782 ( -0.191 0.000 1.183) 1.198 2.954 ( 1.883 -0.000 -1.526) 2.424 2.978 ( -0.288 0.000 -0.291) 0.409 3.009 ( -1.696 0.000 -1.162) 2.056 3.143 ( 0.116 -0.000 -2.543) 2.545 3.555 ( 0.103 0.000 5.580) 5.581 4.004 ( -0.282 -0.000 -0.704) 0.758 ======================= Grid point 320 (73/75) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 -0.000 -2.650) 2.650 0.698 ( 0.000 -0.000 -2.650) 2.650 0.807 ( 0.000 -0.000 -3.490) 3.490 0.807 ( 0.000 -0.000 -3.490) 3.490 1.013 ( -0.000 0.000 1.533) 1.533 1.013 ( -0.000 0.000 1.533) 1.533 1.018 ( -0.000 0.000 5.300) 5.300 1.180 ( 0.000 -0.000 -4.854) 4.854 1.197 ( -0.000 0.000 5.883) 5.883 1.405 ( 0.000 -0.000 -3.993) 3.993 1.405 ( 0.000 -0.000 -3.993) 3.993 1.602 ( 0.000 -0.000 -8.917) 8.917 1.674 ( -0.000 0.000 1.530) 1.530 1.938 ( 0.000 -0.000 -2.164) 2.164 1.938 ( 0.000 -0.000 -2.164) 2.164 2.247 ( 0.000 -0.000 -4.531) 4.531 2.798 ( -0.000 0.000 0.994) 0.994 2.798 ( -0.000 0.000 0.994) 0.994 2.950 ( 0.000 -0.000 -2.326) 2.326 2.977 ( -0.000 0.000 0.426) 0.426 2.977 ( -0.000 0.000 0.426) 0.426 3.093 ( 0.000 -0.000 -4.322) 4.322 3.653 ( -0.000 0.000 7.553) 7.553 3.990 ( 0.000 -0.000 -1.159) 1.159 ======================= Grid point 387 (74/75) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 1.472 -0.000 -0.000) 1.472 0.802 ( -1.010 0.000 0.000) 1.010 0.814 ( 3.058 -0.000 -0.000) 3.058 0.874 ( 0.612 -0.000 -0.000) 0.612 0.875 ( 0.452 -0.000 -0.000) 0.452 0.927 ( -1.666 0.000 0.000) 1.666 0.933 ( -1.994 0.000 0.000) 1.994 1.032 ( -1.482 0.000 0.000) 1.482 1.340 ( 1.274 -0.000 -0.000) 1.274 1.498 ( 1.789 -0.000 -0.000) 1.789 1.499 ( 1.840 -0.000 -0.000) 1.840 1.657 ( -1.376 0.000 0.000) 1.376 1.748 ( 5.744 -0.000 -0.000) 5.744 1.997 ( 1.322 -0.000 -0.000) 1.322 2.026 ( -2.418 0.000 0.000) 2.418 2.351 ( 0.191 -0.000 -0.000) 0.191 2.747 ( 0.790 -0.000 -0.000) 0.790 2.758 ( -0.782 0.000 0.000) 0.782 2.981 ( 0.625 -0.000 -0.000) 0.625 2.988 ( -0.274 0.000 0.000) 0.274 3.033 ( 0.046 -0.000 -0.000) 0.046 3.175 ( 0.152 -0.000 -0.000) 0.152 3.473 ( 0.463 -0.000 -0.000) 0.463 4.012 ( -0.858 0.000 0.000) 0.858 ======================= Grid point 397 (75/75) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.000 -0.000 -2.407) 2.407 0.773 ( 0.000 -0.000 -2.407) 2.407 0.866 ( -0.000 0.000 3.593) 3.593 0.873 ( 0.000 -0.000 -0.890) 0.890 0.873 ( 0.000 -0.000 -0.890) 0.890 0.938 ( -0.000 0.000 2.678) 2.678 0.938 ( -0.000 0.000 2.678) 2.678 1.046 ( -0.000 0.000 3.315) 3.315 1.323 ( 0.000 -0.000 -3.346) 3.346 1.497 ( 0.000 -0.000 -1.839) 1.839 1.497 ( 0.000 -0.000 -1.839) 1.839 1.649 ( -0.000 0.000 0.309) 0.309 1.771 ( 0.000 -0.000 -2.748) 2.748 1.996 ( 0.000 -0.000 -1.347) 1.347 1.996 ( 0.000 -0.000 -1.347) 1.347 2.341 ( 0.000 -0.000 -1.661) 1.661 2.761 ( -0.000 0.000 1.098) 1.098 2.761 ( -0.000 0.000 1.098) 1.098 2.982 ( 0.000 -0.000 -0.424) 0.424 2.982 ( 0.000 -0.000 -0.424) 0.424 3.020 ( 0.000 -0.000 -1.672) 1.672 3.169 ( 0.000 -0.000 -0.950) 0.950 3.495 ( -0.000 0.000 2.695) 2.695 4.005 ( 0.000 -0.000 -0.099) 0.099 =================== 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 14.356 14.356 15.404 0.000 -0.000 -0.000 3/17496 20.0 3.805 3.805 3.984 0.000 -0.000 -0.000 3/17496 30.0 2.108 2.108 2.235 0.000 -0.000 -0.000 3/17496 40.0 1.454 1.454 1.568 0.000 -0.000 -0.000 3/17496 50.0 1.112 1.112 1.216 0.000 -0.000 -0.000 3/17496 60.0 0.902 0.902 0.996 0.000 -0.000 -0.000 3/17496 70.0 0.760 0.760 0.846 0.000 -0.000 -0.000 3/17496 80.0 0.657 0.657 0.735 0.000 -0.000 -0.000 3/17496 90.0 0.579 0.579 0.651 0.000 -0.000 -0.000 3/17496 100.0 0.518 0.518 0.584 0.000 -0.000 -0.000 3/17496 110.0 0.469 0.469 0.530 0.000 -0.000 -0.000 3/17496 120.0 0.428 0.428 0.485 0.000 -0.000 -0.000 3/17496 130.0 0.394 0.394 0.447 0.000 -0.000 -0.000 3/17496 140.0 0.365 0.365 0.415 0.000 -0.000 -0.000 3/17496 150.0 0.340 0.340 0.387 0.000 -0.000 -0.000 3/17496 160.0 0.319 0.319 0.363 0.000 -0.000 -0.000 3/17496 170.0 0.300 0.300 0.341 0.000 -0.000 -0.000 3/17496 180.0 0.283 0.283 0.322 0.000 -0.000 -0.000 3/17496 190.0 0.267 0.267 0.305 0.000 -0.000 -0.000 3/17496 200.0 0.254 0.254 0.290 0.000 -0.000 -0.000 3/17496 210.0 0.242 0.242 0.276 0.000 -0.000 -0.000 3/17496 220.0 0.231 0.231 0.263 0.000 -0.000 -0.000 3/17496 230.0 0.220 0.220 0.252 0.000 -0.000 -0.000 3/17496 240.0 0.211 0.211 0.241 0.000 -0.000 -0.000 3/17496 250.0 0.203 0.203 0.231 0.000 -0.000 -0.000 3/17496 260.0 0.195 0.195 0.223 0.000 -0.000 -0.000 3/17496 270.0 0.188 0.188 0.214 0.000 -0.000 -0.000 3/17496 280.0 0.181 0.181 0.207 0.000 -0.000 -0.000 3/17496 290.0 0.174 0.174 0.199 0.000 -0.000 -0.000 3/17496 300.0 0.169 0.169 0.193 0.000 -0.000 -0.000 3/17496 310.0 0.163 0.163 0.187 0.000 -0.000 -0.000 3/17496 320.0 0.158 0.158 0.181 0.000 -0.000 -0.000 3/17496 330.0 0.153 0.153 0.175 0.000 -0.000 -0.000 3/17496 340.0 0.149 0.149 0.170 0.000 -0.000 -0.000 3/17496 350.0 0.144 0.144 0.165 0.000 -0.000 -0.000 3/17496 360.0 0.140 0.140 0.161 0.000 -0.000 -0.000 3/17496 370.0 0.137 0.137 0.156 0.000 -0.000 -0.000 3/17496 380.0 0.133 0.133 0.152 0.000 -0.000 -0.000 3/17496 390.0 0.130 0.130 0.148 0.000 -0.000 -0.000 3/17496 400.0 0.126 0.126 0.145 0.000 -0.000 -0.000 3/17496 410.0 0.123 0.123 0.141 0.000 -0.000 -0.000 3/17496 420.0 0.120 0.120 0.138 0.000 -0.000 -0.000 3/17496 430.0 0.117 0.117 0.134 0.000 -0.000 -0.000 3/17496 440.0 0.115 0.115 0.131 0.000 -0.000 -0.000 3/17496 450.0 0.112 0.112 0.128 0.000 -0.000 -0.000 3/17496 460.0 0.110 0.110 0.126 0.000 -0.000 -0.000 3/17496 470.0 0.107 0.107 0.123 0.000 -0.000 -0.000 3/17496 480.0 0.105 0.105 0.120 0.000 -0.000 -0.000 3/17496 490.0 0.103 0.103 0.118 0.000 -0.000 -0.000 3/17496 500.0 0.101 0.101 0.116 0.000 -0.000 -0.000 3/17496 510.0 0.099 0.099 0.113 0.000 -0.000 -0.000 3/17496 520.0 0.097 0.097 0.111 0.000 -0.000 -0.000 3/17496 530.0 0.095 0.095 0.109 0.000 -0.000 -0.000 3/17496 540.0 0.093 0.093 0.107 0.000 -0.000 -0.000 3/17496 550.0 0.092 0.092 0.105 0.000 -0.000 -0.000 3/17496 560.0 0.090 0.090 0.103 0.000 -0.000 -0.000 3/17496 570.0 0.089 0.089 0.101 0.000 -0.000 -0.000 3/17496 580.0 0.087 0.087 0.100 0.000 -0.000 -0.000 3/17496 590.0 0.086 0.086 0.098 0.000 -0.000 -0.000 3/17496 600.0 0.084 0.084 0.096 0.000 -0.000 -0.000 3/17496 610.0 0.083 0.083 0.095 0.000 -0.000 -0.000 3/17496 620.0 0.081 0.081 0.093 0.000 -0.000 -0.000 3/17496 630.0 0.080 0.080 0.092 0.000 -0.000 -0.000 3/17496 640.0 0.079 0.079 0.090 0.000 -0.000 -0.000 3/17496 650.0 0.078 0.078 0.089 0.000 -0.000 -0.000 3/17496 660.0 0.076 0.076 0.088 0.000 -0.000 -0.000 3/17496 670.0 0.075 0.075 0.086 0.000 -0.000 -0.000 3/17496 680.0 0.074 0.074 0.085 0.000 -0.000 -0.000 3/17496 690.0 0.073 0.073 0.084 0.000 -0.000 -0.000 3/17496 700.0 0.072 0.072 0.083 0.000 -0.000 -0.000 3/17496 710.0 0.071 0.071 0.081 0.000 -0.000 -0.000 3/17496 720.0 0.070 0.070 0.080 0.000 -0.000 -0.000 3/17496 730.0 0.069 0.069 0.079 0.000 -0.000 -0.000 3/17496 740.0 0.068 0.068 0.078 0.000 -0.000 -0.000 3/17496 750.0 0.067 0.067 0.077 0.000 -0.000 -0.000 3/17496 760.0 0.066 0.066 0.076 0.000 -0.000 -0.000 3/17496 770.0 0.066 0.066 0.075 0.000 -0.000 -0.000 3/17496 780.0 0.065 0.065 0.074 0.000 -0.000 -0.000 3/17496 790.0 0.064 0.064 0.073 0.000 -0.000 -0.000 3/17496 800.0 0.063 0.063 0.072 0.000 -0.000 -0.000 3/17496 810.0 0.062 0.062 0.071 0.000 -0.000 -0.000 3/17496 820.0 0.062 0.062 0.070 0.000 -0.000 -0.000 3/17496 830.0 0.061 0.061 0.070 0.000 -0.000 -0.000 3/17496 840.0 0.060 0.060 0.069 0.000 -0.000 -0.000 3/17496 850.0 0.059 0.059 0.068 0.000 -0.000 -0.000 3/17496 860.0 0.059 0.059 0.067 0.000 -0.000 -0.000 3/17496 870.0 0.058 0.058 0.066 0.000 -0.000 -0.000 3/17496 880.0 0.057 0.057 0.066 0.000 -0.000 -0.000 3/17496 890.0 0.057 0.057 0.065 0.000 -0.000 -0.000 3/17496 900.0 0.056 0.056 0.064 0.000 -0.000 -0.000 3/17496 910.0 0.055 0.055 0.064 0.000 -0.000 -0.000 3/17496 920.0 0.055 0.055 0.063 0.000 -0.000 -0.000 3/17496 930.0 0.054 0.054 0.062 0.000 -0.000 -0.000 3/17496 940.0 0.054 0.054 0.061 0.000 -0.000 -0.000 3/17496 950.0 0.053 0.053 0.061 0.000 -0.000 -0.000 3/17496 960.0 0.053 0.053 0.060 0.000 -0.000 -0.000 3/17496 970.0 0.052 0.052 0.060 0.000 -0.000 -0.000 3/17496 980.0 0.051 0.051 0.059 0.000 -0.000 -0.000 3/17496 990.0 0.051 0.051 0.058 0.000 -0.000 -0.000 3/17496 1000.0 0.050 0.050 0.058 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 2026-01-08 06:33:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|