----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:35:49]------------------------- 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: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.750417380000000 2.750417380000000 5.102494105000000 b 2.750417380000000 -2.750417380000000 5.102494105000000 c 2.750417380000000 2.750417380000000 -5.102494105000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *3 S 0.40983654238666 0.86578589948956 0.00000690131562 32.065 4 S 0.86577899817394 0.40982964107104 0.99999309868438 32.065 5 S 0.59017035892896 0.59016345761334 0.45594935710290 32.065 6 S 0.13421410051044 0.13422100182606 0.54405064289710 32.065 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.500834760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.500834760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.204988210000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 *2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 4 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 2 *5 S 0.72797812920926 0.27202877210636 0.13780777028030 32.065 > 3 6 S 0.27202187079074 0.72797122789364 0.13780777028030 32.065 > 4 7 S 0.22797122789364 0.22797812920926 0.36219222971970 32.065 > 5 8 S 0.77202877210636 0.77202187079074 0.36219222971970 32.065 > 6 9 S 0.22797812920926 0.77202877210636 0.63780777028030 32.065 > 3 10 S 0.77202187079074 0.22797122789364 0.63780777028030 32.065 > 4 11 S 0.72797122789364 0.72797812920926 0.86219222971970 32.065 > 5 12 S 0.27202877210636 0.27202187079074 0.86219222971970 32.065 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.001669520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.001669520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.409976420000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 *9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 2 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 2 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 2 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 2 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 2 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 2 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 2 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 2 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 2 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 2 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 2 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 2 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 2 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *33 S 0.36398906460463 0.13601438605318 0.06890388514015 32.065 > 3 34 S 0.86398906460463 0.13601438605318 0.06890388514015 32.065 > 3 35 S 0.36398906460463 0.63601438605318 0.06890388514015 32.065 > 3 36 S 0.86398906460463 0.63601438605318 0.06890388514015 32.065 > 3 37 S 0.36398906460463 0.13601438605318 0.56890388514015 32.065 > 3 38 S 0.86398906460463 0.13601438605318 0.56890388514015 32.065 > 3 39 S 0.36398906460463 0.63601438605318 0.56890388514015 32.065 > 3 40 S 0.86398906460463 0.63601438605318 0.56890388514015 32.065 > 3 41 S 0.13601093539537 0.36398561394682 0.06890388514015 32.065 > 4 42 S 0.63601093539537 0.36398561394682 0.06890388514015 32.065 > 4 43 S 0.13601093539537 0.86398561394682 0.06890388514015 32.065 > 4 44 S 0.63601093539537 0.86398561394682 0.06890388514015 32.065 > 4 45 S 0.13601093539537 0.36398561394682 0.56890388514015 32.065 > 4 46 S 0.63601093539537 0.36398561394682 0.56890388514015 32.065 > 4 47 S 0.13601093539537 0.86398561394682 0.56890388514015 32.065 > 4 48 S 0.63601093539537 0.86398561394682 0.56890388514015 32.065 > 4 49 S 0.11398561394682 0.11398906460463 0.18109611485985 32.065 > 5 50 S 0.61398561394682 0.11398906460463 0.18109611485985 32.065 > 5 51 S 0.11398561394682 0.61398906460463 0.18109611485985 32.065 > 5 52 S 0.61398561394682 0.61398906460463 0.18109611485985 32.065 > 5 53 S 0.11398561394682 0.11398906460463 0.68109611485985 32.065 > 5 54 S 0.61398561394682 0.11398906460463 0.68109611485985 32.065 > 5 55 S 0.11398561394682 0.61398906460463 0.68109611485985 32.065 > 5 56 S 0.61398561394682 0.61398906460463 0.68109611485985 32.065 > 5 57 S 0.38601438605318 0.38601093539537 0.18109611485985 32.065 > 6 58 S 0.88601438605318 0.38601093539537 0.18109611485985 32.065 > 6 59 S 0.38601438605318 0.88601093539537 0.18109611485985 32.065 > 6 60 S 0.88601438605318 0.88601093539537 0.18109611485985 32.065 > 6 61 S 0.38601438605318 0.38601093539537 0.68109611485985 32.065 > 6 62 S 0.88601438605318 0.38601093539537 0.68109611485985 32.065 > 6 63 S 0.38601438605318 0.88601093539537 0.68109611485985 32.065 > 6 64 S 0.88601438605318 0.88601093539537 0.68109611485985 32.065 > 6 65 S 0.11398906460463 0.38601438605318 0.31890388514015 32.065 > 3 66 S 0.61398906460463 0.38601438605318 0.31890388514015 32.065 > 3 67 S 0.11398906460463 0.88601438605318 0.31890388514015 32.065 > 3 68 S 0.61398906460463 0.88601438605318 0.31890388514015 32.065 > 3 69 S 0.11398906460463 0.38601438605318 0.81890388514015 32.065 > 3 70 S 0.61398906460463 0.38601438605318 0.81890388514015 32.065 > 3 71 S 0.11398906460463 0.88601438605318 0.81890388514015 32.065 > 3 72 S 0.61398906460463 0.88601438605318 0.81890388514015 32.065 > 3 73 S 0.38601093539537 0.11398561394682 0.31890388514015 32.065 > 4 74 S 0.88601093539537 0.11398561394682 0.31890388514015 32.065 > 4 75 S 0.38601093539537 0.61398561394682 0.31890388514015 32.065 > 4 76 S 0.88601093539537 0.61398561394682 0.31890388514015 32.065 > 4 77 S 0.38601093539537 0.11398561394682 0.81890388514015 32.065 > 4 78 S 0.88601093539537 0.11398561394682 0.81890388514015 32.065 > 4 79 S 0.38601093539537 0.61398561394682 0.81890388514015 32.065 > 4 80 S 0.88601093539537 0.61398561394682 0.81890388514015 32.065 > 4 81 S 0.36398561394682 0.36398906460463 0.43109611485985 32.065 > 5 82 S 0.86398561394682 0.36398906460463 0.43109611485985 32.065 > 5 83 S 0.36398561394682 0.86398906460463 0.43109611485985 32.065 > 5 84 S 0.86398561394682 0.86398906460463 0.43109611485985 32.065 > 5 85 S 0.36398561394682 0.36398906460463 0.93109611485985 32.065 > 5 86 S 0.86398561394682 0.36398906460463 0.93109611485985 32.065 > 5 87 S 0.36398561394682 0.86398906460463 0.93109611485985 32.065 > 5 88 S 0.86398561394682 0.86398906460463 0.93109611485985 32.065 > 5 89 S 0.13601438605318 0.13601093539537 0.43109611485985 32.065 > 6 90 S 0.63601438605318 0.13601093539537 0.43109611485985 32.065 > 6 91 S 0.13601438605318 0.63601093539537 0.43109611485985 32.065 > 6 92 S 0.63601438605318 0.63601093539537 0.43109611485985 32.065 > 6 93 S 0.13601438605318 0.13601093539537 0.93109611485985 32.065 > 6 94 S 0.63601438605318 0.13601093539537 0.93109611485985 32.065 > 6 95 S 0.13601438605318 0.63601093539537 0.93109611485985 32.065 > 6 96 S 0.63601438605318 0.63601093539537 0.93109611485985 32.065 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1934719 0.0000001 0.0000000 -0.0000001 6.1934719 0.0000000 0.0000000 0.0000000 5.7075174 -------------------------- Born effective charges -------------------------- 1 Al 2.3379791 0.2781343 0.0000000 -0.2781343 2.3379791 0.0000000 0.0000000 0.0000000 3.0071986 2 Al 2.8169276 0.3924164 0.0000000 -0.3924164 2.8169276 0.0000000 0.0000000 0.0000000 2.2124041 3 S -1.8422188 0.3239831 0.2552101 0.5615080 -1.9944948 0.5441565 0.4449823 0.5089376 -1.8241490 4 S -1.8422188 0.3239831 -0.2552101 0.5615080 -1.9944948 -0.5441565 -0.4449823 -0.5089376 -1.8241490 5 S -1.9944948 -0.5615080 0.5441565 -0.3239831 -1.8422188 -0.2552101 0.5089376 -0.4449823 -1.8241490 6 S -1.9944948 -0.5615080 -0.5441565 -0.3239831 -1.8422188 0.2552101 -0.5089376 0.4449823 -1.8241490 7 Hg 2.5185204 -0.1955009 0.0000000 0.1955009 2.5185204 0.0000000 0.0000000 0.0000000 2.0769932 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.966 Solver_block: 200 / 240 - Time: 0.964 Solver_block: 240 / 240 - Time: 0.443 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.390 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:36:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:02]------------------------- 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: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.750417380000000 2.750417380000000 5.102494105000000 b 2.750417380000000 -2.750417380000000 5.102494105000000 c 2.750417380000000 2.750417380000000 -5.102494105000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 S 0.40983654238666 0.86578589948956 0.00000690131562 32.065 4 S 0.86577899817394 0.40982964107104 0.99999309868438 32.065 5 S 0.59017035892896 0.59016345761334 0.45594935710290 32.065 6 S 0.13421410051044 0.13422100182606 0.54405064289710 32.065 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.001669520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.001669520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.409976420000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 S 0.36398906460463 0.13601438605318 0.06890388514015 32.065 > 33 34 S 0.86398906460463 0.13601438605318 0.06890388514015 32.065 > 33 35 S 0.36398906460463 0.63601438605318 0.06890388514015 32.065 > 33 36 S 0.86398906460463 0.63601438605318 0.06890388514015 32.065 > 33 37 S 0.36398906460463 0.13601438605318 0.56890388514015 32.065 > 33 38 S 0.86398906460463 0.13601438605318 0.56890388514015 32.065 > 33 39 S 0.36398906460463 0.63601438605318 0.56890388514015 32.065 > 33 40 S 0.86398906460463 0.63601438605318 0.56890388514015 32.065 > 33 41 S 0.13601093539537 0.36398561394682 0.06890388514015 32.065 > 41 42 S 0.63601093539537 0.36398561394682 0.06890388514015 32.065 > 41 43 S 0.13601093539537 0.86398561394682 0.06890388514015 32.065 > 41 44 S 0.63601093539537 0.86398561394682 0.06890388514015 32.065 > 41 45 S 0.13601093539537 0.36398561394682 0.56890388514015 32.065 > 41 46 S 0.63601093539537 0.36398561394682 0.56890388514015 32.065 > 41 47 S 0.13601093539537 0.86398561394682 0.56890388514015 32.065 > 41 48 S 0.63601093539537 0.86398561394682 0.56890388514015 32.065 > 41 49 S 0.11398561394682 0.11398906460463 0.18109611485985 32.065 > 49 50 S 0.61398561394682 0.11398906460463 0.18109611485985 32.065 > 49 51 S 0.11398561394682 0.61398906460463 0.18109611485985 32.065 > 49 52 S 0.61398561394682 0.61398906460463 0.18109611485985 32.065 > 49 53 S 0.11398561394682 0.11398906460463 0.68109611485985 32.065 > 49 54 S 0.61398561394682 0.11398906460463 0.68109611485985 32.065 > 49 55 S 0.11398561394682 0.61398906460463 0.68109611485985 32.065 > 49 56 S 0.61398561394682 0.61398906460463 0.68109611485985 32.065 > 49 57 S 0.38601438605318 0.38601093539537 0.18109611485985 32.065 > 57 58 S 0.88601438605318 0.38601093539537 0.18109611485985 32.065 > 57 59 S 0.38601438605318 0.88601093539537 0.18109611485985 32.065 > 57 60 S 0.88601438605318 0.88601093539537 0.18109611485985 32.065 > 57 61 S 0.38601438605318 0.38601093539537 0.68109611485985 32.065 > 57 62 S 0.88601438605318 0.38601093539537 0.68109611485985 32.065 > 57 63 S 0.38601438605318 0.88601093539537 0.68109611485985 32.065 > 57 64 S 0.88601438605318 0.88601093539537 0.68109611485985 32.065 > 57 65 S 0.11398906460463 0.38601438605318 0.31890388514015 32.065 > 33 66 S 0.61398906460463 0.38601438605318 0.31890388514015 32.065 > 33 67 S 0.11398906460463 0.88601438605318 0.31890388514015 32.065 > 33 68 S 0.61398906460463 0.88601438605318 0.31890388514015 32.065 > 33 69 S 0.11398906460463 0.38601438605318 0.81890388514015 32.065 > 33 70 S 0.61398906460463 0.38601438605318 0.81890388514015 32.065 > 33 71 S 0.11398906460463 0.88601438605318 0.81890388514015 32.065 > 33 72 S 0.61398906460463 0.88601438605318 0.81890388514015 32.065 > 33 73 S 0.38601093539537 0.11398561394682 0.31890388514015 32.065 > 41 74 S 0.88601093539537 0.11398561394682 0.31890388514015 32.065 > 41 75 S 0.38601093539537 0.61398561394682 0.31890388514015 32.065 > 41 76 S 0.88601093539537 0.61398561394682 0.31890388514015 32.065 > 41 77 S 0.38601093539537 0.11398561394682 0.81890388514015 32.065 > 41 78 S 0.88601093539537 0.11398561394682 0.81890388514015 32.065 > 41 79 S 0.38601093539537 0.61398561394682 0.81890388514015 32.065 > 41 80 S 0.88601093539537 0.61398561394682 0.81890388514015 32.065 > 41 81 S 0.36398561394682 0.36398906460463 0.43109611485985 32.065 > 49 82 S 0.86398561394682 0.36398906460463 0.43109611485985 32.065 > 49 83 S 0.36398561394682 0.86398906460463 0.43109611485985 32.065 > 49 84 S 0.86398561394682 0.86398906460463 0.43109611485985 32.065 > 49 85 S 0.36398561394682 0.36398906460463 0.93109611485985 32.065 > 49 86 S 0.86398561394682 0.36398906460463 0.93109611485985 32.065 > 49 87 S 0.36398561394682 0.86398906460463 0.93109611485985 32.065 > 49 88 S 0.86398561394682 0.86398906460463 0.93109611485985 32.065 > 49 89 S 0.13601438605318 0.13601093539537 0.43109611485985 32.065 > 57 90 S 0.63601438605318 0.13601093539537 0.43109611485985 32.065 > 57 91 S 0.13601438605318 0.63601093539537 0.43109611485985 32.065 > 57 92 S 0.63601438605318 0.63601093539537 0.43109611485985 32.065 > 57 93 S 0.13601438605318 0.13601093539537 0.93109611485985 32.065 > 57 94 S 0.63601438605318 0.13601093539537 0.93109611485985 32.065 > 57 95 S 0.13601438605318 0.63601093539537 0.93109611485985 32.065 > 57 96 S 0.63601438605318 0.63601093539537 0.93109611485985 32.065 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1934719 0.0000001 0.0000000 -0.0000001 6.1934719 0.0000000 0.0000000 0.0000000 5.7075174 -------------------------- Born effective charges -------------------------- 1 Al 2.3379791 0.2781343 0.0000000 -0.2781343 2.3379791 0.0000000 0.0000000 0.0000000 3.0071986 2 Al 2.8169276 0.3924164 0.0000000 -0.3924164 2.8169276 0.0000000 0.0000000 0.0000000 2.2124041 3 S -1.8422188 0.3239831 0.2552101 0.5615080 -1.9944948 0.5441565 0.4449823 0.5089376 -1.8241490 4 S -1.8422188 0.3239831 -0.2552101 0.5615080 -1.9944948 -0.5441565 -0.4449823 -0.5089376 -1.8241490 5 S -1.9944948 -0.5615080 0.5441565 -0.3239831 -1.8422188 -0.2552101 0.5089376 -0.4449823 -1.8241490 6 S -1.9944948 -0.5615080 -0.5441565 -0.3239831 -1.8422188 0.2552101 -0.5089376 0.4449823 -1.8241490 7 Hg 2.5185204 -0.1955009 0.0000000 0.1955009 2.5185204 0.0000000 0.0000000 0.0000000 2.0769932 ---------------------------------------------------------------------------- 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[ 9, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000012 (yx) -0.00000012 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:36:13]------------------------- 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: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.750417380000000 2.750417380000000 5.102494105000000 b 2.750417380000000 -2.750417380000000 5.102494105000000 c 2.750417380000000 2.750417380000000 -5.102494105000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 2 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 3 S 0.40983654238666 0.86578589948956 0.00000690131562 32.065 4 S 0.86577899817394 0.40982964107104 0.99999309868438 32.065 5 S 0.59017035892896 0.59016345761334 0.45594935710290 32.065 6 S 0.13421410051044 0.13422100182606 0.54405064289710 32.065 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.001669520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.001669520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.409976420000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 1 9 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 9 10 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 9 11 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 9 12 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 9 13 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 9 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 9 15 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 9 16 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 9 17 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 1 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 9 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 9 27 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 9 28 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 9 29 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 9 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 9 31 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 9 32 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 9 33 S 0.36398906460463 0.13601438605318 0.06890388514015 32.065 > 33 34 S 0.86398906460463 0.13601438605318 0.06890388514015 32.065 > 33 35 S 0.36398906460463 0.63601438605318 0.06890388514015 32.065 > 33 36 S 0.86398906460463 0.63601438605318 0.06890388514015 32.065 > 33 37 S 0.36398906460463 0.13601438605318 0.56890388514015 32.065 > 33 38 S 0.86398906460463 0.13601438605318 0.56890388514015 32.065 > 33 39 S 0.36398906460463 0.63601438605318 0.56890388514015 32.065 > 33 40 S 0.86398906460463 0.63601438605318 0.56890388514015 32.065 > 33 41 S 0.13601093539537 0.36398561394682 0.06890388514015 32.065 > 41 42 S 0.63601093539537 0.36398561394682 0.06890388514015 32.065 > 41 43 S 0.13601093539537 0.86398561394682 0.06890388514015 32.065 > 41 44 S 0.63601093539537 0.86398561394682 0.06890388514015 32.065 > 41 45 S 0.13601093539537 0.36398561394682 0.56890388514015 32.065 > 41 46 S 0.63601093539537 0.36398561394682 0.56890388514015 32.065 > 41 47 S 0.13601093539537 0.86398561394682 0.56890388514015 32.065 > 41 48 S 0.63601093539537 0.86398561394682 0.56890388514015 32.065 > 41 49 S 0.11398561394682 0.11398906460463 0.18109611485985 32.065 > 49 50 S 0.61398561394682 0.11398906460463 0.18109611485985 32.065 > 49 51 S 0.11398561394682 0.61398906460463 0.18109611485985 32.065 > 49 52 S 0.61398561394682 0.61398906460463 0.18109611485985 32.065 > 49 53 S 0.11398561394682 0.11398906460463 0.68109611485985 32.065 > 49 54 S 0.61398561394682 0.11398906460463 0.68109611485985 32.065 > 49 55 S 0.11398561394682 0.61398906460463 0.68109611485985 32.065 > 49 56 S 0.61398561394682 0.61398906460463 0.68109611485985 32.065 > 49 57 S 0.38601438605318 0.38601093539537 0.18109611485985 32.065 > 57 58 S 0.88601438605318 0.38601093539537 0.18109611485985 32.065 > 57 59 S 0.38601438605318 0.88601093539537 0.18109611485985 32.065 > 57 60 S 0.88601438605318 0.88601093539537 0.18109611485985 32.065 > 57 61 S 0.38601438605318 0.38601093539537 0.68109611485985 32.065 > 57 62 S 0.88601438605318 0.38601093539537 0.68109611485985 32.065 > 57 63 S 0.38601438605318 0.88601093539537 0.68109611485985 32.065 > 57 64 S 0.88601438605318 0.88601093539537 0.68109611485985 32.065 > 57 65 S 0.11398906460463 0.38601438605318 0.31890388514015 32.065 > 33 66 S 0.61398906460463 0.38601438605318 0.31890388514015 32.065 > 33 67 S 0.11398906460463 0.88601438605318 0.31890388514015 32.065 > 33 68 S 0.61398906460463 0.88601438605318 0.31890388514015 32.065 > 33 69 S 0.11398906460463 0.38601438605318 0.81890388514015 32.065 > 33 70 S 0.61398906460463 0.38601438605318 0.81890388514015 32.065 > 33 71 S 0.11398906460463 0.88601438605318 0.81890388514015 32.065 > 33 72 S 0.61398906460463 0.88601438605318 0.81890388514015 32.065 > 33 73 S 0.38601093539537 0.11398561394682 0.31890388514015 32.065 > 41 74 S 0.88601093539537 0.11398561394682 0.31890388514015 32.065 > 41 75 S 0.38601093539537 0.61398561394682 0.31890388514015 32.065 > 41 76 S 0.88601093539537 0.61398561394682 0.31890388514015 32.065 > 41 77 S 0.38601093539537 0.11398561394682 0.81890388514015 32.065 > 41 78 S 0.88601093539537 0.11398561394682 0.81890388514015 32.065 > 41 79 S 0.38601093539537 0.61398561394682 0.81890388514015 32.065 > 41 80 S 0.88601093539537 0.61398561394682 0.81890388514015 32.065 > 41 81 S 0.36398561394682 0.36398906460463 0.43109611485985 32.065 > 49 82 S 0.86398561394682 0.36398906460463 0.43109611485985 32.065 > 49 83 S 0.36398561394682 0.86398906460463 0.43109611485985 32.065 > 49 84 S 0.86398561394682 0.86398906460463 0.43109611485985 32.065 > 49 85 S 0.36398561394682 0.36398906460463 0.93109611485985 32.065 > 49 86 S 0.86398561394682 0.36398906460463 0.93109611485985 32.065 > 49 87 S 0.36398561394682 0.86398906460463 0.93109611485985 32.065 > 49 88 S 0.86398561394682 0.86398906460463 0.93109611485985 32.065 > 49 89 S 0.13601438605318 0.13601093539537 0.43109611485985 32.065 > 57 90 S 0.63601438605318 0.13601093539537 0.43109611485985 32.065 > 57 91 S 0.13601438605318 0.63601093539537 0.43109611485985 32.065 > 57 92 S 0.63601438605318 0.63601093539537 0.43109611485985 32.065 > 57 93 S 0.13601438605318 0.13601093539537 0.93109611485985 32.065 > 57 94 S 0.63601438605318 0.13601093539537 0.93109611485985 32.065 > 57 95 S 0.13601438605318 0.63601093539537 0.93109611485985 32.065 > 57 96 S 0.63601438605318 0.63601093539537 0.93109611485985 32.065 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1934719 0.0000001 0.0000000 -0.0000001 6.1934719 0.0000000 0.0000000 0.0000000 5.7075174 -------------------------- Born effective charges -------------------------- 1 Al 2.3379791 0.2781343 0.0000000 -0.2781343 2.3379791 0.0000000 0.0000000 0.0000000 3.0071986 2 Al 2.8169276 0.3924164 0.0000000 -0.3924164 2.8169276 0.0000000 0.0000000 0.0000000 2.2124041 3 S -1.8422188 0.3239831 0.2552101 0.5615080 -1.9944948 0.5441565 0.4449823 0.5089376 -1.8241490 4 S -1.8422188 0.3239831 -0.2552101 0.5615080 -1.9944948 -0.5441565 -0.4449823 -0.5089376 -1.8241490 5 S -1.9944948 -0.5615080 0.5441565 -0.3239831 -1.8422188 -0.2552101 0.5089376 -0.4449823 -1.8241490 6 S -1.9944948 -0.5615080 -0.5441565 -0.3239831 -1.8422188 0.2552101 -0.5089376 0.4449823 -1.8241490 7 Hg 2.5185204 -0.1955009 0.0000000 0.1955009 2.5185204 0.0000000 0.0000000 0.0000000 2.0769932 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000015 (xzx) 0.00000015 (xzx) 0.00000015 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 -0.000 0.000) 0.000 1.967 ( 0.000 -0.000 0.000) 0.000 2.018 ( -0.000 0.000 0.000) 0.000 5.074 ( -0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.660 ( -0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 -0.000 0.000) 0.000 7.249 ( 0.000 -0.000 0.000) 0.000 8.136 ( 0.000 -0.000 0.000) 0.000 8.958 ( 0.000 -0.000 0.000) 0.000 10.766 ( 0.000 0.000 0.000) 0.000 11.598 ( -0.000 0.000 0.000) 0.000 12.330 ( 0.000 0.000 0.000) 0.000 12.330 ( 0.000 0.000 0.000) 0.000 13.240 ( 0.000 0.000 0.000) 0.000 13.240 ( -0.000 -0.000 0.000) 0.000 13.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 10.317 16.538 -0.000) 19.493 0.759 ( 12.591 15.877 -0.000) 20.264 1.066 ( 23.111 19.727 -0.000) 30.385 2.074 ( 8.727 2.118 -0.000) 8.981 2.185 ( 9.552 8.680 -0.000) 12.907 2.272 ( 2.300 6.906 -0.000) 7.279 4.891 ( -9.209 -5.824 0.000) 10.896 4.999 ( -2.250 -6.861 0.000) 7.221 5.781 ( 3.726 4.786 -0.000) 6.065 6.407 ( 0.479 0.385 -0.000) 0.614 7.215 ( 2.557 -6.709 0.000) 7.180 7.324 ( -11.461 -0.854 -0.000) 11.493 8.277 ( 5.243 4.475 -0.000) 6.893 8.955 ( 0.041 -0.086 0.000) 0.096 10.672 ( -4.344 -4.072 0.000) 5.955 11.602 ( 0.694 0.161 -0.000) 0.713 12.386 ( 2.643 2.208 -0.000) 3.444 12.804 ( 1.293 2.484 -0.000) 2.800 13.252 ( -0.958 2.826 -0.000) 2.984 13.528 ( 1.106 -2.873 0.000) 3.079 14.366 ( -3.185 -3.388 0.000) 4.649 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 2.410 8.471 -0.000) 8.807 1.131 ( 5.338 6.027 -0.000) 8.051 1.548 ( 3.677 2.783 -0.000) 4.612 2.354 ( 14.061 0.347 0.000) 14.065 2.588 ( 4.381 15.157 -0.000) 15.777 2.761 ( 18.560 15.401 -0.000) 24.117 4.543 ( -13.906 -5.070 0.000) 14.802 4.755 ( -2.099 -11.009 0.000) 11.207 5.902 ( 0.223 2.347 -0.000) 2.357 6.468 ( 3.017 2.159 -0.000) 3.709 7.038 ( 0.178 -9.860 0.000) 9.862 7.174 ( -8.088 3.977 -0.000) 9.013 8.411 ( 1.141 0.901 -0.000) 1.454 8.985 ( 2.704 1.410 -0.000) 3.050 10.468 ( -6.284 -4.936 0.000) 7.991 11.658 ( 3.337 1.817 -0.000) 3.799 12.487 ( 2.271 1.684 -0.000) 2.827 12.840 ( -0.411 0.081 -0.000) 0.419 13.352 ( 1.830 6.291 -0.000) 6.552 13.507 ( 1.117 -1.310 0.000) 1.722 14.174 ( -5.158 -6.683 0.000) 8.442 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -1.341 3.613 -0.000) 3.853 1.289 ( 2.876 1.535 -0.000) 3.260 1.497 ( -4.747 -4.053 0.000) 6.242 2.578 ( 8.101 -2.094 0.000) 8.367 2.947 ( 5.674 10.527 -0.000) 11.959 3.301 ( 9.784 5.896 -0.000) 11.423 4.129 ( -15.719 -5.477 0.000) 16.646 4.580 ( 1.693 -4.155 0.000) 4.487 5.908 ( -0.876 -0.117 0.000) 0.884 6.569 ( 1.446 2.256 -0.000) 2.679 6.913 ( 1.100 -3.325 0.000) 3.502 7.130 ( -3.142 2.693 -0.000) 4.138 8.356 ( -3.440 -2.556 0.000) 4.286 9.149 ( 7.767 4.129 -0.000) 8.796 10.220 ( -8.134 -5.393 0.000) 9.760 11.806 ( 5.467 3.284 -0.000) 6.378 12.507 ( -0.430 -1.661 0.000) 1.716 12.842 ( 0.765 0.787 -0.000) 1.098 13.481 ( -1.792 0.164 -0.000) 1.800 13.544 ( 1.070 5.471 -0.000) 5.574 13.951 ( -1.391 -5.951 0.000) 6.112 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.584 2.746 -0.000) 2.807 1.287 ( -4.428 -4.008 0.000) 5.973 1.320 ( -0.066 -1.077 0.000) 1.079 2.609 ( 0.543 -1.353 0.000) 1.458 3.258 ( 10.551 3.156 -0.000) 11.013 3.422 ( -1.000 0.374 -0.000) 1.068 3.748 ( -11.035 -3.248 0.000) 11.503 4.603 ( 1.814 0.178 -0.000) 1.823 5.888 ( -0.248 -0.387 0.000) 0.460 6.613 ( 0.124 0.752 -0.000) 0.763 6.951 ( 2.822 2.300 -0.000) 3.641 7.099 ( -2.459 -1.227 0.000) 2.748 8.245 ( -2.068 -1.362 0.000) 2.476 9.430 ( 8.809 4.878 -0.000) 10.069 9.929 ( -8.451 -5.166 0.000) 9.905 11.957 ( 2.875 1.747 -0.000) 3.364 12.450 ( -0.624 -1.450 0.000) 1.579 12.892 ( 1.418 0.934 -0.000) 1.698 13.376 ( -4.758 -0.853 0.000) 4.834 13.611 ( 0.687 0.088 -0.000) 0.693 13.937 ( 2.140 0.492 -0.000) 2.196 ======================= Grid point 9 (6/126) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.686 14.159 -0.325) 14.180 1.094 ( 2.180 11.983 10.580) 16.133 1.376 ( -0.250 12.616 3.592) 13.120 2.094 ( -0.742 5.200 2.896) 5.998 2.400 ( -3.060 14.379 6.185) 15.950 2.689 ( 1.853 18.877 17.899) 26.079 4.692 ( 2.084 -13.165 -1.939) 13.470 4.984 ( -2.690 -2.716 -3.227) 5.003 5.748 ( 0.981 0.952 -3.704) 3.948 6.468 ( -0.116 1.513 3.639) 3.942 6.992 ( -1.123 -8.796 1.135) 8.940 7.459 ( 2.523 2.266 -5.635) 6.577 8.218 ( -1.202 0.299 -1.155) 1.693 8.966 ( -0.148 -0.381 1.399) 1.458 10.475 ( 0.305 -7.056 -8.455) 11.016 11.745 ( -0.182 -3.498 12.856) 13.325 12.521 ( -0.063 6.848 1.387) 6.988 12.793 ( 0.054 3.526 -2.356) 4.241 13.286 ( 2.557 0.159 1.848) 3.160 13.502 ( -1.944 0.039 2.685) 3.315 14.298 ( -0.510 -4.238 -5.168) 6.703 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 4.225 5.402 -3.681) 7.783 1.292 ( -2.516 8.577 2.314) 9.233 1.573 ( 0.896 3.393 0.814) 3.603 2.273 ( 4.775 6.427 3.089) 8.582 2.679 ( 1.636 15.463 -2.213) 15.706 3.157 ( 4.840 15.521 16.920) 23.466 4.487 ( 0.894 -8.876 -1.252) 9.008 4.753 ( -10.509 -5.389 -0.369) 11.816 5.813 ( 3.928 -1.136 -4.283) 5.921 6.524 ( 0.516 3.372 0.967) 3.546 6.858 ( 1.720 -4.371 3.757) 6.015 7.413 ( -7.478 0.808 -3.612) 8.344 8.272 ( 4.645 -1.095 -3.375) 5.845 8.967 ( 1.079 0.140 0.961) 1.452 10.317 ( -0.222 -8.136 -4.742) 9.420 11.733 ( 1.356 1.412 6.741) 7.020 12.621 ( -3.611 5.625 1.415) 6.833 12.842 ( 0.031 1.224 -1.772) 2.154 13.355 ( 6.240 -1.727 0.871) 6.533 13.512 ( 0.087 3.597 4.257) 5.574 14.130 ( -6.144 -5.503 -5.021) 9.656 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 2.247 0.374 -0.993) 2.485 1.365 ( -3.337 5.452 -0.769) 6.439 1.528 ( -5.033 -2.631 0.588) 5.709 2.480 ( 5.718 3.022 2.518) 6.940 2.997 ( 1.783 9.426 -6.501) 11.588 3.432 ( 1.578 6.539 11.627) 13.433 4.310 ( -9.875 -5.078 -3.776) 11.728 4.488 ( -2.222 -1.820 1.749) 3.363 5.843 ( 3.395 -2.753 -0.899) 4.462 6.597 ( 0.268 2.813 -2.601) 3.841 6.879 ( 1.876 1.653 4.923) 5.522 7.269 ( -6.685 -0.197 -2.505) 7.141 8.292 ( 1.513 -3.205 -2.036) 4.088 9.055 ( 6.336 1.980 0.276) 6.644 10.137 ( -1.509 -8.303 -1.104) 8.511 11.851 ( 2.651 5.490 2.099) 6.448 12.582 ( -5.016 0.514 0.741) 5.096 12.879 ( -0.491 2.650 -0.034) 2.695 13.476 ( 4.180 2.066 -0.862) 4.742 13.610 ( 2.047 2.071 2.265) 3.689 13.869 ( -5.925 -5.781 -2.364) 8.609 ======================= Grid point 12 (9/126) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 1.076 -0.859 0.437) 1.445 1.320 ( -4.279 -3.084 -0.551) 5.304 1.416 ( -4.425 4.696 0.110) 6.453 2.616 ( 3.336 1.345 1.908) 4.071 3.132 ( 1.321 3.406 -6.416) 7.384 3.566 ( 0.577 5.463 10.146) 11.537 3.955 ( -12.198 -5.208 -0.667) 13.280 4.508 ( 0.753 2.059 -4.318) 4.843 5.852 ( 3.222 -2.820 2.086) 4.763 6.642 ( -1.411 2.061 -2.340) 3.423 6.970 ( 1.232 3.862 0.681) 4.110 7.128 ( -4.336 -2.391 -0.899) 5.032 8.237 ( 0.133 -2.839 0.705) 2.929 9.288 ( 10.572 2.300 -1.940) 10.992 9.919 ( -3.914 -6.977 2.598) 8.411 12.006 ( 0.233 5.293 -0.713) 5.346 12.512 ( -3.002 1.912 -0.193) 3.564 12.912 ( -0.747 1.776 0.019) 1.926 13.477 ( -7.838 -0.784 -1.929) 8.110 13.609 ( 0.912 0.971 0.395) 1.389 13.832 ( 6.221 -1.985 1.167) 6.634 ======================= Grid point 13 (10/126) ======================= q-point: ( 0.21 -0.01 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.782 -1.851 1.129) 2.305 1.301 ( 3.219 3.605 0.213) 4.837 1.424 ( -4.439 4.406 -0.177) 6.257 2.681 ( 0.874 1.197 2.038) 2.520 3.220 ( 0.736 -0.580 -10.740) 10.781 3.541 ( -10.232 1.229 4.520) 11.253 3.819 ( 3.238 4.248 8.918) 10.395 4.561 ( -0.211 2.929 -5.172) 5.948 5.857 ( 2.928 -3.133 2.108) 4.779 6.593 ( -2.588 -2.384 -1.669) 3.894 7.005 ( -3.021 2.164 0.506) 3.750 7.103 ( 0.960 2.426 -0.702) 2.702 8.213 ( 2.468 -1.574 1.139) 3.141 9.386 ( -0.696 -6.763 -5.279) 8.608 9.846 ( 5.741 1.757 5.400) 8.075 12.028 ( -4.325 0.810 -1.142) 4.546 12.545 ( -1.648 5.293 -0.915) 5.619 12.915 ( -1.136 0.180 -0.125) 1.157 13.363 ( -1.773 0.982 0.648) 2.128 13.623 ( -1.395 -0.773 0.372) 1.638 13.890 ( 3.737 -1.429 -0.449) 4.026 ======================= Grid point 14 (11/126) ======================= q-point: ( 0.21 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.759 -0.492 1.801) 2.016 1.350 ( -5.786 0.355 -0.720) 5.842 1.505 ( 2.649 5.162 0.329) 5.812 2.658 ( -2.989 -4.182 -3.388) 6.156 3.013 ( -10.965 -3.145 -0.668) 11.426 3.453 ( -8.012 0.590 5.422) 9.692 4.032 ( 7.757 5.192 3.325) 9.909 4.666 ( 1.890 7.045 -2.054) 7.578 5.830 ( 2.233 -4.721 0.017) 5.223 6.530 ( 0.823 -0.873 -1.492) 1.914 6.956 ( -2.976 -2.308 3.756) 5.319 7.189 ( -0.809 6.928 -1.434) 7.121 8.271 ( 4.635 -0.898 -1.068) 4.840 9.155 ( -4.977 -6.413 -2.263) 8.427 10.070 ( 9.837 1.770 0.472) 10.006 11.891 ( -5.820 -2.745 0.970) 6.508 12.627 ( -2.912 6.115 -1.377) 6.912 12.883 ( -1.416 -0.093 1.359) 1.965 13.386 ( 2.523 -3.457 1.934) 4.696 13.520 ( -2.919 -1.741 0.942) 3.527 13.991 ( 3.313 4.568 -2.858) 6.325 ======================= Grid point 15 (12/126) ======================= q-point: ( 0.21 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -4.373 -3.994 -1.026) 6.011 1.199 ( -9.494 3.302 4.567) 11.040 1.571 ( -2.641 -0.031 -0.716) 2.737 2.362 ( -9.645 -8.550 -4.686) 13.714 2.751 ( -13.985 -0.672 4.849) 14.817 3.118 ( -17.205 -5.409 15.071) 23.503 4.348 ( 12.593 4.901 -0.422) 13.519 4.881 ( 3.492 6.275 -1.986) 7.451 5.775 ( 1.520 -3.921 -2.732) 5.015 6.526 ( -2.342 -0.212 0.027) 2.351 6.886 ( 4.726 -3.318 3.585) 6.797 7.340 ( -1.274 9.410 -2.585) 9.842 8.295 ( 1.644 -4.150 -2.429) 5.082 8.994 ( -1.750 -2.313 0.075) 2.902 10.289 ( 9.119 1.130 -4.227) 10.115 11.751 ( -1.990 -2.079 5.707) 6.391 12.626 ( -6.641 3.419 -1.214) 7.568 12.862 ( -1.542 -0.201 1.296) 2.024 13.287 ( 0.805 -4.886 2.597) 5.592 13.512 ( 0.071 0.724 2.059) 2.184 14.170 ( 4.085 4.498 -4.710) 7.688 ======================= Grid point 17 (13/126) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -10.681 11.524 4.634) 16.382 0.786 ( -9.001 8.964 12.143) 17.574 1.277 ( -12.619 11.216 10.139) 19.693 2.095 ( -4.223 3.634 2.870) 6.267 2.200 ( -4.226 7.641 6.549) 10.915 2.494 ( -12.480 11.237 17.839) 24.501 4.858 ( 6.007 -8.984 -3.744) 11.437 4.977 ( 5.379 -1.768 -2.595) 6.229 5.757 ( -2.642 1.935 -3.820) 5.031 6.458 ( 0.031 -0.012 5.141) 5.141 7.193 ( 5.647 1.186 -2.037) 6.119 7.283 ( -1.309 -6.641 -3.326) 7.542 8.272 ( -0.846 1.839 -2.240) 3.019 8.975 ( 0.300 -0.252 2.133) 2.168 10.553 ( 3.559 -3.690 -10.021) 11.256 11.821 ( 4.549 -4.441 17.546) 18.662 12.410 ( -2.169 2.260 2.218) 3.838 12.759 ( -3.925 3.439 -3.158) 6.100 13.279 ( -2.554 -0.174 2.468) 3.556 13.498 ( -1.149 3.743 -1.708) 4.272 14.333 ( 4.596 -4.247 -2.998) 6.939 ======================= Grid point 18 (14/126) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.555 1.722 -0.787) 1.973 1.446 ( 0.695 2.085 1.218) 2.513 1.648 ( 0.563 2.350 0.761) 2.533 2.384 ( -0.517 4.110 -0.434) 4.165 2.970 ( -2.101 5.425 2.381) 6.286 3.646 ( 0.002 7.433 8.621) 11.383 4.298 ( 3.851 -3.002 1.868) 5.228 4.761 ( -2.792 -3.479 -3.510) 5.676 5.637 ( 0.563 -1.220 -3.031) 3.315 6.528 ( 0.469 -0.514 -0.510) 0.863 6.999 ( -0.628 5.004 7.937) 9.404 7.303 ( 1.035 -4.139 -7.547) 8.669 8.185 ( -0.583 -0.329 -1.097) 1.285 8.983 ( -0.519 0.342 0.286) 0.684 10.102 ( 0.543 -3.887 -1.943) 4.379 11.841 ( -0.150 0.492 2.863) 2.909 12.765 ( 1.390 3.038 -0.501) 3.379 12.855 ( -2.287 0.279 -0.392) 2.337 13.271 ( 0.863 -0.914 1.860) 2.245 13.656 ( 1.406 2.337 4.756) 5.483 13.994 ( -1.415 -3.556 -5.843) 6.985 ======================= Grid point 19 (15/126) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 2.017 0.222 -1.592) 2.579 1.441 ( -2.649 -0.784 -2.003) 3.412 1.602 ( -3.465 -2.519 0.944) 4.386 2.437 ( 2.375 -0.368 -2.678) 3.598 3.046 ( 1.336 1.943 -1.624) 2.864 3.722 ( -2.262 2.894 -0.502) 3.708 4.256 ( -4.804 -1.738 -2.233) 5.575 4.640 ( -4.242 0.825 4.705) 6.388 5.671 ( 5.440 -2.144 0.099) 5.848 6.562 ( 0.873 2.517 -3.415) 4.331 7.065 ( -1.814 2.089 4.123) 4.965 7.213 ( -0.791 -3.379 -3.820) 5.161 8.183 ( 1.809 -1.513 1.274) 2.680 9.010 ( 1.800 1.324 -0.520) 2.294 10.042 ( 0.118 -2.750 3.660) 4.580 11.919 ( 1.492 5.377 -2.959) 6.316 12.671 ( -4.213 -3.167 0.949) 5.355 12.923 ( 1.216 1.799 -1.324) 2.543 13.365 ( 5.888 2.605 -2.014) 6.746 13.678 ( -2.931 0.011 -1.497) 3.292 13.879 ( -3.382 -1.203 2.849) 4.583 ======================= Grid point 20 (16/126) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 1.576 -1.482 -1.829) 2.833 1.287 ( -3.474 -4.732 -2.734) 6.476 1.545 ( -0.996 1.285 -0.314) 1.656 2.498 ( 5.592 -1.175 -4.282) 7.141 3.064 ( -0.279 -1.847 -7.977) 8.193 3.671 ( -0.966 -3.197 -7.591) 8.293 4.142 ( -7.100 4.774 6.245) 10.592 4.620 ( -3.779 4.346 3.236) 6.606 5.732 ( 5.755 -3.889 3.469) 7.764 6.642 ( -0.222 3.145 -4.979) 5.894 7.049 ( -0.125 -0.132 0.625) 0.651 7.122 ( -3.047 -1.195 -0.548) 3.318 8.182 ( 2.101 -2.883 4.059) 5.404 9.096 ( 4.016 0.174 -3.102) 5.078 9.998 ( -0.971 -0.599 8.383) 8.460 12.062 ( -0.660 5.875 -6.489) 8.779 12.562 ( -1.255 -0.805 -0.582) 1.600 12.936 ( -0.434 -0.784 -1.876) 2.079 13.514 ( 1.072 -2.176 -2.623) 3.573 13.593 ( 0.158 3.033 -3.344) 4.518 13.830 ( -3.235 1.267 6.221) 7.126 ======================= Grid point 21 (17/126) ======================= q-point: (-0.58 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.915 -2.232 -2.585) 3.536 1.281 ( 4.521 2.924 -1.195) 5.515 1.564 ( -0.756 2.130 -0.236) 2.272 2.581 ( 4.240 -2.715 -4.653) 6.856 2.984 ( 0.378 -3.463 -12.919) 13.380 3.659 ( 1.387 2.226 -5.562) 6.150 4.147 ( -4.730 6.401 10.249) 12.976 4.646 ( -2.999 4.950 0.711) 5.831 5.730 ( 3.804 -5.915 3.271) 7.756 6.609 ( -4.662 -0.801 -1.936) 5.111 7.051 ( 2.387 -0.199 -3.251) 4.038 7.138 ( -0.546 4.081 1.992) 4.574 8.155 ( 2.127 -3.325 4.435) 5.937 9.125 ( 1.388 -3.305 -5.393) 6.476 9.990 ( -0.186 1.104 9.782) 9.846 12.071 ( -5.297 0.956 -6.722) 8.611 12.606 ( 2.230 3.515 -1.617) 4.466 12.891 ( -0.345 -2.495 -1.923) 3.169 13.443 ( -1.814 -0.775 -0.602) 2.063 13.719 ( -0.109 1.903 -2.895) 3.466 13.773 ( -0.727 1.410 4.739) 4.998 ======================= Grid point 22 (18/126) ======================= q-point: (-0.58 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.738 -1.597 -1.776) 2.499 1.428 ( 1.065 2.832 -0.487) 3.065 1.616 ( 0.647 3.145 1.217) 3.433 2.511 ( -1.570 -5.127 -6.393) 8.344 3.002 ( 2.683 -0.035 -3.706) 4.576 3.732 ( -2.478 2.986 -2.251) 4.486 4.191 ( -2.416 5.659 8.126) 10.192 4.705 ( 0.705 3.137 -1.872) 3.720 5.662 ( 1.930 -5.513 0.831) 5.900 6.524 ( -1.999 0.431 -0.103) 2.047 7.104 ( -1.796 0.399 0.451) 1.895 7.186 ( 2.158 1.790 -0.840) 2.927 8.163 ( 2.938 -1.107 1.600) 3.523 9.045 ( -1.512 -3.167 -3.452) 4.923 10.029 ( 2.220 0.562 5.373) 5.841 11.932 ( -5.502 -1.969 -3.716) 6.925 12.744 ( 0.280 5.367 -1.614) 5.611 12.846 ( 2.433 -2.968 -0.041) 3.838 13.350 ( -2.959 -3.942 -0.202) 4.933 13.670 ( -3.884 2.631 3.435) 5.814 13.900 ( 4.267 2.474 -2.508) 5.533 ======================= Grid point 24 (19/126) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -4.314 2.773 0.938) 5.213 1.332 ( -6.488 -4.235 1.741) 7.941 1.583 ( -3.226 0.563 0.128) 3.277 2.362 ( -3.701 6.154 6.034) 9.379 2.741 ( -10.461 -1.525 7.755) 13.111 3.476 ( -10.396 1.931 14.839) 18.221 4.424 ( 6.792 -2.549 -5.562) 9.142 4.745 ( 4.577 -5.635 -0.656) 7.289 5.709 ( -0.467 4.463 -5.751) 7.294 6.556 ( 1.077 0.760 2.112) 2.490 6.947 ( 0.397 0.886 5.115) 5.206 7.317 ( -0.064 -5.010 -5.825) 7.684 8.190 ( -0.632 2.733 -4.613) 5.399 9.000 ( 0.497 1.325 2.576) 2.939 10.188 ( 3.696 -0.430 -8.201) 9.005 11.899 ( 4.123 1.031 9.473) 10.383 12.653 ( -5.299 -3.518 1.581) 6.553 12.817 ( -0.864 1.769 -0.411) 2.012 13.375 ( 1.281 4.080 1.231) 4.450 13.621 ( -2.470 -0.060 6.353) 6.816 14.000 ( 4.740 -5.166 -7.810) 10.495 ======================= Grid point 25 (20/126) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -4.004 5.625 1.574) 7.082 1.150 ( -3.348 2.042 3.687) 5.382 1.549 ( -1.863 0.718 -0.029) 1.997 2.370 ( -8.010 4.030 3.042) 9.468 2.679 ( -1.893 10.359 13.773) 17.337 3.359 ( -8.507 6.431 15.112) 18.496 4.430 ( 6.048 -9.507 -6.280) 12.899 4.757 ( 6.075 -3.773 -1.393) 7.286 5.755 ( -3.470 3.333 -6.185) 7.836 6.578 ( -0.456 0.217 4.839) 4.865 7.046 ( 3.996 0.557 -0.386) 4.053 7.152 ( -0.355 -5.108 -0.527) 5.147 8.245 ( -1.218 2.755 -6.932) 7.558 9.026 ( -0.944 1.092 2.399) 2.800 10.216 ( 2.202 -2.762 -10.161) 10.757 11.969 ( 2.569 -2.696 11.577) 12.161 12.527 ( -1.804 0.374 1.597) 2.438 12.855 ( -0.654 2.877 1.266) 3.210 13.420 ( -2.488 1.929 2.406) 3.963 13.567 ( -1.795 -0.482 3.356) 3.837 14.019 ( 6.627 -4.484 -6.481) 10.297 ======================= Grid point 26 (21/126) ======================= q-point: ( 0.42 -0.02 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -3.579 4.572 0.214) 5.810 1.305 ( 5.259 5.711 4.998) 9.233 1.556 ( -0.083 3.128 -0.671) 3.200 2.324 ( -4.923 5.818 1.460) 7.759 2.885 ( -2.124 9.447 7.981) 12.548 3.434 ( -1.331 11.341 16.050) 19.698 4.333 ( 5.024 -9.612 -1.346) 10.929 4.809 ( 4.521 -3.048 -5.636) 7.842 5.699 ( -4.756 0.310 -4.592) 6.619 6.552 ( -0.511 -1.293 2.708) 3.045 6.971 ( -1.943 -0.714 4.750) 5.182 7.270 ( 6.179 0.455 -4.398) 7.598 8.227 ( -2.905 0.297 -4.397) 5.278 9.005 ( -1.683 0.034 1.178) 2.055 10.173 ( 0.829 -4.116 -7.449) 8.551 11.897 ( -1.118 -3.852 8.669) 9.552 12.607 ( 3.069 4.688 -0.599) 5.635 12.890 ( -1.661 2.252 1.425) 3.140 13.351 ( -4.566 -1.305 3.616) 5.968 13.574 ( 2.666 0.584 4.247) 5.048 14.047 ( 3.366 -3.583 -7.531) 8.993 ======================= Grid point 27 (22/126) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 1.088 -4.652 -1.977) 5.170 1.381 ( -0.678 -4.383 -3.600) 5.713 1.557 ( -0.945 -6.187 0.225) 6.263 2.284 ( -1.120 -5.008 -4.707) 6.964 2.811 ( 4.564 -9.646 -7.828) 13.234 3.437 ( -1.514 -13.582 -17.884) 22.508 4.417 ( -2.811 8.529 2.004) 9.201 4.834 ( 2.173 3.272 5.724) 6.942 5.651 ( -0.503 0.035 5.439) 5.463 6.547 ( -0.065 0.900 -2.310) 2.480 6.945 ( 0.598 0.417 -5.628) 5.675 7.355 ( -1.536 0.816 7.093) 7.303 8.175 ( 1.406 -1.139 3.456) 3.901 8.988 ( 0.083 0.776 -1.985) 2.133 10.186 ( -0.471 4.271 7.912) 9.003 11.886 ( -0.101 4.814 -9.476) 10.629 12.667 ( -2.233 -5.726 0.001) 6.146 12.832 ( 3.221 -2.207 -0.066) 3.905 13.315 ( -1.053 2.292 -3.142) 4.029 13.614 ( -1.099 -1.745 -5.909) 6.258 14.070 ( 1.297 4.157 8.317) 9.388 ======================= Grid point 28 (23/126) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 3.854 -4.951 -6.691) 9.172 1.167 ( -4.942 -8.214 -6.174) 11.402 1.486 ( 4.228 -3.790 -0.268) 5.684 2.238 ( 4.292 -2.159 -6.814) 8.338 2.656 ( 1.091 -12.297 -14.174) 18.796 3.184 ( 7.787 -13.188 -20.769) 25.805 4.547 ( -5.141 10.794 5.349) 13.098 4.859 ( -3.559 1.924 6.057) 7.284 5.676 ( 3.796 -2.016 6.979) 8.196 6.566 ( 0.482 0.444 -5.412) 5.452 7.049 ( 2.080 6.118 -0.293) 6.469 7.239 ( -6.634 -2.275 3.397) 7.793 8.202 ( 2.888 -1.884 6.719) 7.552 9.014 ( 0.325 0.834 -2.787) 2.927 10.254 ( -1.582 3.932 11.096) 11.878 12.011 ( -1.400 7.033 -13.698) 15.462 12.519 ( -1.134 -3.828 -1.328) 4.207 12.821 ( 2.807 -4.303 -0.844) 5.206 13.356 ( 2.755 -0.527 -4.056) 4.932 13.561 ( -0.537 -1.627 -2.523) 3.050 14.137 ( -4.397 5.527 6.481) 9.585 ======================= Grid point 29 (24/126) ======================= q-point: (-0.37 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 3.640 -3.572 -7.558) 9.117 1.167 ( 9.356 4.000 -4.746) 11.227 1.505 ( 4.536 -3.763 -0.523) 5.917 2.289 ( 3.285 -4.611 -8.409) 10.137 2.549 ( 7.931 -1.126 -14.059) 16.181 3.217 ( 14.736 -7.264 -20.500) 26.271 4.583 ( -8.441 4.995 7.725) 12.485 4.829 ( -3.547 3.383 3.145) 5.824 5.681 ( 2.244 -3.590 7.552) 8.658 6.569 ( -0.376 -0.477 -5.498) 5.532 7.020 ( -6.185 -1.109 -0.688) 6.322 7.283 ( 3.094 5.917 4.650) 8.137 8.176 ( 0.665 -3.231 6.580) 7.360 9.014 ( -0.884 -0.271 -3.131) 3.265 10.260 ( -3.494 1.540 11.246) 11.876 12.014 ( -6.907 1.453 -13.860) 15.554 12.541 ( 5.187 1.492 -2.305) 5.869 12.791 ( 2.071 -3.066 0.078) 3.701 13.375 ( 1.262 -2.563 -1.970) 3.470 13.568 ( 2.971 0.061 -4.658) 5.525 14.118 ( -6.884 4.592 6.618) 10.596 ======================= Grid point 31 (25/126) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.541 2.741 0.725) 2.886 1.401 ( 3.453 -3.141 -1.935) 5.053 1.606 ( 1.576 -3.548 -0.510) 3.916 2.442 ( 5.112 5.049 3.161) 7.850 3.011 ( 2.651 1.479 -2.027) 3.650 3.629 ( 7.618 -1.602 -7.944) 11.123 4.194 ( -3.438 -5.708 -3.419) 7.489 4.745 ( -2.939 -4.416 4.651) 7.054 5.692 ( -0.988 5.464 1.914) 5.874 6.520 ( -1.272 -0.324 -0.690) 1.483 7.018 ( 4.541 1.150 -6.360) 7.899 7.250 ( -2.462 -4.024 5.164) 6.994 8.211 ( -1.725 1.710 1.476) 2.842 9.017 ( 1.099 2.962 1.130) 3.355 10.091 ( -3.762 -0.634 1.240) 4.012 11.866 ( 0.887 2.200 -2.267) 3.281 12.698 ( 3.938 -4.362 1.881) 6.171 12.900 ( -1.501 1.280 -1.153) 2.285 13.322 ( -0.533 5.505 -2.431) 6.042 13.606 ( 2.528 -3.372 -4.372) 6.073 13.978 ( -3.474 -2.630 5.924) 7.354 ======================= Grid point 32 (26/126) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -1.420 2.927 -0.053) 3.254 1.364 ( -2.858 -3.218 0.758) 4.371 1.526 ( 2.445 -5.302 -0.699) 5.880 2.627 ( 0.223 5.961 3.831) 7.089 3.009 ( -1.868 0.356 6.480) 6.753 3.658 ( 1.621 -3.341 -0.838) 3.807 4.078 ( 1.957 -5.426 -7.403) 9.385 4.597 ( 1.226 -6.920 2.724) 7.537 5.792 ( -2.304 6.453 -1.269) 6.968 6.529 ( 2.477 1.053 -0.015) 2.692 7.079 ( 1.007 -2.272 1.383) 2.844 7.136 ( -1.122 -2.863 -0.890) 3.202 8.199 ( -2.305 2.260 -1.771) 3.682 9.138 ( 0.376 6.180 4.521) 7.667 10.006 ( -2.009 -1.850 -5.665) 6.289 11.974 ( 4.059 1.814 3.240) 5.501 12.630 ( 0.175 -5.646 1.548) 5.857 12.894 ( -0.675 1.490 0.723) 1.788 13.416 ( 0.411 0.939 -1.869) 2.131 13.628 ( 4.656 -0.481 -2.560) 5.335 13.852 ( -4.103 -1.304 2.884) 5.182 ======================= Grid point 33 (27/126) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -2.122 2.522 -0.193) 3.301 1.261 ( -0.743 1.161 0.820) 1.604 1.500 ( 3.343 -4.057 0.594) 5.290 2.631 ( -6.866 2.359 -0.182) 7.262 3.033 ( 2.080 0.793 9.054) 9.324 3.662 ( 0.482 2.365 4.844) 5.412 4.019 ( 4.519 -5.670 -9.075) 11.616 4.531 ( 4.669 -5.931 1.397) 7.676 5.834 ( -4.178 4.172 -2.933) 6.593 6.612 ( 2.425 -0.715 2.836) 3.799 7.044 ( 1.527 -2.556 0.432) 3.008 7.079 ( 0.102 0.218 0.765) 0.803 8.217 ( -1.403 2.527 -3.077) 4.222 9.200 ( -5.739 3.800 4.078) 8.000 9.969 ( 1.731 -0.730 -7.601) 7.829 12.037 ( 1.778 -2.342 4.549) 5.417 12.544 ( 0.811 -2.544 1.307) 2.973 12.919 ( 0.851 0.296 1.341) 1.615 13.442 ( 4.270 -0.401 0.531) 4.322 13.656 ( -0.819 -3.328 0.529) 3.468 13.807 ( -2.325 3.324 -2.136) 4.584 ======================= Grid point 34 (28/126) ======================= q-point: ( 0.63 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -2.678 0.882 0.056) 2.820 1.373 ( 3.535 2.647 1.979) 4.839 1.514 ( 4.995 -0.896 -0.224) 5.079 2.528 ( -6.388 1.483 -0.574) 6.583 3.052 ( 0.911 -2.989 2.540) 4.027 3.688 ( 0.682 -2.274 -0.078) 2.375 4.119 ( 7.890 2.854 2.151) 8.662 4.543 ( 5.409 -2.659 -2.879) 6.680 5.794 ( -6.021 2.199 -1.310) 6.543 6.575 ( -0.511 -2.758 4.054) 4.930 7.029 ( 1.661 -1.765 -3.698) 4.421 7.172 ( 3.236 2.610 3.152) 5.217 8.223 ( -1.936 1.368 -0.684) 2.467 9.089 ( -6.245 -0.487 0.083) 6.264 10.031 ( 1.499 2.585 -2.875) 4.147 11.957 ( -1.930 -4.118 2.041) 4.985 12.586 ( 4.127 1.327 -0.542) 4.369 12.924 ( 0.665 -1.742 0.740) 2.006 13.500 ( -4.826 -3.253 2.604) 6.376 13.592 ( 4.031 3.159 2.419) 5.664 13.823 ( 1.094 -0.015 -4.260) 4.398 ======================= Grid point 35 (29/126) ======================= q-point: (-0.37 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -2.474 -2.191 0.952) 3.439 1.422 ( 2.762 -2.562 -0.065) 3.768 1.625 ( 2.935 -0.562 -0.433) 3.019 2.423 ( -4.218 -1.956 -2.434) 5.248 2.941 ( 0.659 -8.335 -1.947) 8.584 3.632 ( 1.170 -5.553 -8.020) 9.824 4.318 ( 2.376 3.959 3.986) 6.100 4.662 ( 6.070 3.048 -1.757) 7.016 5.703 ( -5.207 0.974 3.124) 6.149 6.538 ( -0.466 0.166 1.588) 1.663 6.993 ( 0.110 -3.954 -7.556) 8.528 7.286 ( 2.736 2.976 6.577) 7.720 8.198 ( -1.800 0.045 1.952) 2.655 8.996 ( -1.963 -0.163 -1.531) 2.494 10.111 ( -0.085 3.815 2.763) 4.711 11.860 ( -1.872 -0.426 -3.390) 3.896 12.712 ( 5.106 0.179 -1.567) 5.344 12.858 ( -1.455 -3.643 1.261) 4.120 13.346 ( -5.797 0.762 -0.302) 5.855 13.664 ( 0.470 -1.523 -3.663) 3.994 13.923 ( 5.213 2.992 4.373) 7.434 ======================= Grid point 36 (30/126) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.224 -9.720 -13.966) 17.017 0.795 ( 2.275 -16.803 -16.069) 23.361 1.050 ( -2.386 -19.691 -17.174) 26.237 2.037 ( -0.241 -0.607 -5.570) 5.609 2.155 ( 1.552 -9.113 -7.754) 12.065 2.366 ( -0.664 -12.730 -12.623) 17.940 4.934 ( -1.236 9.594 3.769) 10.382 5.022 ( 1.541 1.064 4.059) 4.470 5.732 ( -0.283 0.667 2.977) 3.064 6.461 ( 0.000 0.699 -5.730) 5.772 7.159 ( 0.995 6.732 0.761) 6.848 7.370 ( -1.477 -7.126 7.754) 10.634 8.254 ( 0.436 5.254 -0.547) 5.301 8.979 ( 0.002 0.942 -2.622) 2.786 10.594 ( -0.019 4.930 9.933) 11.089 11.884 ( 0.029 12.006 -20.419) 23.687 12.405 ( 0.141 -4.371 -2.373) 4.976 12.698 ( -0.414 -6.759 4.697) 8.241 13.269 ( -1.376 -0.954 -1.851) 2.495 13.448 ( 1.438 -7.535 3.249) 8.331 14.391 ( 0.117 5.227 2.253) 5.693 ======================= Grid point 38 (31/126) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 11.893 8.171 2.341) 14.618 1.012 ( 10.202 -1.745 -8.811) 13.593 1.468 ( 7.599 5.575 -1.498) 9.543 2.189 ( 6.624 8.112 1.739) 10.617 2.443 ( 15.087 0.704 -6.636) 16.497 2.779 ( 16.007 10.350 -19.723) 27.429 4.620 ( -13.513 -4.677 2.255) 14.476 4.939 ( -2.235 -6.641 2.230) 7.353 5.787 ( 0.532 3.993 3.912) 5.615 6.475 ( 1.904 0.655 -3.441) 3.987 7.047 ( -9.942 3.846 -0.015) 10.660 7.295 ( 2.959 -11.064 2.146) 11.652 8.303 ( 0.809 4.878 3.315) 5.953 8.974 ( 0.341 0.733 -1.248) 1.487 10.450 ( -6.574 -2.071 8.220) 10.727 11.752 ( -1.984 0.360 -11.480) 11.655 12.496 ( 5.793 -1.391 -0.880) 6.023 12.819 ( 2.626 1.838 0.560) 3.254 13.285 ( 0.657 2.639 -2.968) 4.026 13.528 ( -0.546 0.273 -0.922) 1.106 14.250 ( -3.927 -4.837 4.595) 7.741 ======================= Grid point 39 (32/126) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 2.220 0.302 -3.344) 4.025 1.218 ( 6.647 3.626 1.678) 7.755 1.552 ( -1.449 -1.944 0.695) 2.522 2.554 ( 7.483 8.478 6.176) 12.885 2.749 ( 13.985 1.218 -5.239) 14.983 3.262 ( 10.767 7.460 -10.555) 16.822 4.247 ( -12.895 -4.996 -0.035) 13.829 4.711 ( -2.452 -9.143 0.959) 9.515 5.862 ( -0.904 3.714 1.736) 4.198 6.536 ( 1.007 0.897 -0.298) 1.382 6.961 ( -4.086 3.114 -2.528) 5.726 7.153 ( 2.367 -7.600 0.783) 7.999 8.349 ( -2.693 0.892 2.965) 4.103 9.059 ( 4.132 3.985 0.287) 5.747 10.257 ( -8.229 -2.296 4.016) 9.440 11.798 ( 3.278 2.345 -4.886) 6.334 12.556 ( 3.656 -3.100 0.321) 4.804 12.858 ( 0.914 -0.374 -1.859) 2.105 13.416 ( 1.467 6.303 -1.554) 6.655 13.498 ( -1.738 0.233 -1.186) 2.117 14.051 ( -3.053 -6.677 3.692) 8.218 ======================= Grid point 40 (33/126) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 1.424 1.543 -2.754) 3.463 1.341 ( 2.883 -0.957 0.590) 3.094 1.394 ( -4.688 -5.396 -0.225) 7.151 2.686 ( 0.678 -0.869 -2.757) 2.969 3.104 ( 11.707 5.152 6.509) 14.352 3.439 ( 0.840 -0.371 -4.380) 4.475 3.929 ( -7.983 -4.825 -6.235) 11.219 4.554 ( 0.290 -3.784 5.398) 6.598 5.900 ( -1.249 2.033 -1.551) 2.846 6.568 ( 0.164 2.571 1.305) 2.887 6.957 ( 1.468 -2.044 -1.680) 3.026 7.104 ( 0.538 -1.265 0.880) 1.632 8.274 ( -3.381 -0.489 0.052) 3.417 9.295 ( 6.922 7.117 1.699) 10.072 10.016 ( -9.513 -3.687 0.036) 10.203 11.935 ( 4.761 1.591 -0.923) 5.104 12.514 ( 1.141 -4.734 0.384) 4.884 12.885 ( 1.694 0.317 -0.890) 1.939 13.391 ( -3.830 -1.267 -0.099) 4.035 13.592 ( 1.489 2.930 -0.672) 3.355 13.929 ( -0.266 -0.867 1.105) 1.430 ======================= Grid point 41 (34/126) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -1.060 1.088 -1.979) 2.495 1.253 ( 1.994 -0.147 -0.925) 2.203 1.342 ( 2.336 -3.292 0.020) 4.036 2.656 ( -0.774 -0.817 -4.550) 4.687 3.211 ( -5.371 -0.765 9.360) 10.818 3.504 ( 7.357 -2.877 -6.495) 10.227 3.795 ( 1.856 1.543 -7.516) 7.894 4.517 ( -0.061 -1.390 8.538) 8.651 5.901 ( -1.619 1.388 -2.635) 3.390 6.620 ( 0.675 0.310 0.517) 0.905 6.968 ( 1.526 -1.801 2.639) 3.540 7.075 ( 0.538 -0.087 -0.267) 0.607 8.239 ( -0.386 1.064 -1.523) 1.897 9.476 ( -5.321 1.064 1.992) 5.780 9.842 ( 1.555 2.094 -1.813) 3.177 11.997 ( 1.123 -1.958 0.321) 2.280 12.462 ( 1.769 -2.579 0.242) 3.137 12.908 ( 0.022 -0.448 -0.062) 0.453 13.355 ( 3.220 0.137 0.538) 3.267 13.616 ( -0.017 -0.629 0.034) 0.630 13.935 ( -3.059 1.827 -0.684) 3.628 ======================= Grid point 43 (35/126) ======================= q-point: (-0.16 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.210 -1.495 -1.198) 1.927 1.320 ( 0.778 -2.740 0.423) 2.880 1.410 ( 6.192 4.096 -0.204) 7.427 2.604 ( -5.238 0.186 -4.272) 6.762 3.042 ( -4.011 -6.153 6.018) 9.495 3.472 ( -1.378 -3.923 -7.919) 8.944 4.054 ( 12.967 4.573 -1.238) 13.805 4.492 ( -0.937 0.896 4.540) 4.722 5.897 ( -1.868 1.523 -1.229) 2.706 6.603 ( -0.352 -1.798 1.309) 2.252 6.912 ( -1.285 -1.093 -1.970) 2.594 7.151 ( 4.529 -0.500 1.764) 4.886 8.291 ( 1.291 2.529 0.462) 2.877 9.227 ( -10.025 -3.636 0.042) 10.664 10.067 ( 5.537 7.054 1.290) 9.060 11.908 ( -2.902 -4.076 -1.623) 5.261 12.494 ( 3.505 0.021 -0.319) 3.520 12.877 ( -0.479 -1.499 -0.703) 1.724 13.471 ( 4.319 -0.877 2.089) 4.877 13.616 ( 0.929 0.456 -1.117) 1.522 13.862 ( -4.355 1.495 0.063) 4.605 ======================= Grid point 44 (36/126) ======================= q-point: (-0.16 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -2.780 -3.104 1.685) 4.494 1.235 ( 1.218 -7.180 -0.192) 7.285 1.564 ( 2.057 0.669 -0.010) 2.163 2.425 ( -9.733 -2.371 -4.363) 10.927 2.753 ( -4.955 -13.860 5.869) 15.846 3.271 ( -6.173 -9.954 -13.721) 18.040 4.409 ( 10.667 5.048 3.284) 12.249 4.584 ( 3.456 7.324 -2.283) 8.414 5.879 ( -2.343 0.624 2.888) 3.770 6.543 ( -1.298 -2.585 -1.040) 3.074 6.904 ( -2.540 4.438 -3.066) 5.962 7.237 ( 8.600 -3.041 2.139) 9.369 8.347 ( -1.763 2.064 3.733) 4.615 9.022 ( -4.587 -1.422 -0.711) 4.855 10.288 ( 3.000 6.391 4.674) 8.467 11.775 ( -2.775 -2.063 -5.903) 6.841 12.549 ( 3.027 -2.603 -1.018) 4.120 12.846 ( -0.308 -0.589 -0.338) 0.746 13.449 ( -2.245 -1.370 0.533) 2.684 13.545 ( -2.971 -3.489 -3.431) 5.725 13.995 ( 6.101 6.577 3.943) 9.800 ======================= Grid point 45 (37/126) ======================= q-point: (-0.16 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -8.464 -10.931 4.325) 14.486 1.061 ( 1.916 -14.168 -5.516) 15.324 1.468 ( -5.759 -6.943 -3.480) 9.668 2.167 ( -7.527 -3.904 -4.416) 9.560 2.382 ( -2.138 -12.874 -1.980) 13.199 2.812 ( -9.366 -17.670 -19.753) 28.110 4.688 ( 3.324 10.170 2.978) 11.106 4.863 ( 7.419 5.460 0.724) 9.240 5.808 ( -3.673 -1.672 4.756) 6.238 6.472 ( -0.628 -1.575 -3.869) 4.224 7.004 ( -1.973 9.393 -0.933) 9.643 7.366 ( 9.665 -3.758 3.333) 10.893 8.282 ( -5.513 -0.078 3.911) 6.759 8.969 ( -0.546 0.269 -1.503) 1.622 10.459 ( 1.954 5.813 8.444) 10.435 11.746 ( -0.220 2.486 -12.166) 12.419 12.497 ( 1.264 -5.860 -1.884) 6.284 12.816 ( -1.545 -1.811 2.053) 3.143 13.347 ( -2.084 -3.153 -0.972) 3.903 13.485 ( -1.165 1.208 -3.423) 3.812 14.235 ( 5.005 4.994 4.853) 8.576 ======================= Grid point 46 (38/126) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 5.491 23.133 -0.000) 23.776 0.543 ( 2.420 22.894 -0.000) 23.022 0.760 ( -3.118 34.522 -0.000) 34.663 1.991 ( -2.853 2.319 -0.000) 3.677 2.097 ( -0.162 8.108 -0.000) 8.110 2.258 ( 1.541 7.108 -0.000) 7.273 4.965 ( 1.239 -10.864 0.000) 10.934 5.061 ( -1.988 -1.438 0.000) 2.454 5.716 ( 0.532 4.126 -0.000) 4.160 6.405 ( -0.012 0.304 -0.000) 0.304 7.165 ( -1.393 -7.653 0.000) 7.779 7.507 ( 2.316 0.676 -0.000) 2.412 8.168 ( -0.632 2.670 -0.000) 2.744 8.956 ( -0.029 -0.184 0.000) 0.186 10.714 ( 0.075 -5.070 0.000) 5.071 11.593 ( -0.218 -0.276 0.000) 0.352 12.380 ( -0.318 4.682 -0.000) 4.692 12.775 ( 0.814 2.109 -0.000) 2.261 13.251 ( 2.133 1.018 -0.000) 2.363 13.526 ( -2.369 -2.485 0.000) 3.433 14.412 ( -0.062 -1.944 0.000) 1.945 ======================= Grid point 47 (39/126) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 2.620 14.187 -0.000) 14.427 1.006 ( 6.171 10.646 -0.000) 12.305 1.407 ( 8.950 12.401 -0.000) 15.293 2.122 ( 8.170 3.940 -0.000) 9.071 2.442 ( 9.784 16.192 -0.000) 18.919 2.528 ( 2.873 16.904 -0.000) 17.146 4.713 ( -1.937 -11.029 0.000) 11.197 4.869 ( -9.532 -5.663 0.000) 11.087 5.855 ( 4.208 2.029 -0.000) 4.672 6.433 ( 0.545 2.486 -0.000) 2.545 6.992 ( 2.312 -10.670 0.000) 10.918 7.401 ( -11.522 3.727 -0.000) 12.110 8.321 ( 7.189 0.488 0.000) 7.206 8.954 ( 0.525 -0.003 0.000) 0.525 10.552 ( -2.224 -7.745 0.000) 8.058 11.610 ( 1.471 1.110 -0.000) 1.843 12.477 ( -1.159 6.124 -0.000) 6.233 12.843 ( 0.379 1.317 -0.000) 1.371 13.336 ( 0.873 4.479 -0.000) 4.563 13.449 ( 2.775 -3.745 0.000) 4.661 14.287 ( -5.406 -4.541 0.000) 7.060 ======================= Grid point 48 (40/126) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.677 4.069 -0.000) 4.125 1.240 ( 0.808 6.320 -0.000) 6.372 1.564 ( -1.475 -0.980 0.000) 1.771 2.379 ( 9.494 2.499 -0.000) 9.817 2.897 ( 1.002 14.540 -0.000) 14.574 3.051 ( 13.672 12.006 -0.000) 18.195 4.443 ( -13.397 -4.754 0.000) 14.215 4.558 ( -0.776 -7.565 0.000) 7.604 5.909 ( 1.037 -1.550 0.000) 1.865 6.533 ( 1.650 4.259 -0.000) 4.568 6.872 ( 2.798 -5.599 0.000) 6.259 7.259 ( -9.007 3.425 -0.000) 9.637 8.386 ( 1.134 -2.832 0.000) 3.050 9.016 ( 4.969 1.591 -0.000) 5.217 10.336 ( -3.325 -8.134 0.000) 8.788 11.713 ( 3.620 4.048 -0.000) 5.431 12.539 ( -2.677 2.737 -0.000) 3.828 12.843 ( -0.725 0.670 -0.000) 0.987 13.456 ( 2.743 1.995 -0.000) 3.392 13.509 ( 3.588 3.300 -0.000) 4.875 14.035 ( -6.764 -6.983 0.000) 9.722 ======================= Grid point 49 (41/126) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -1.296 1.897 -0.000) 2.298 1.324 ( -1.230 2.897 -0.000) 3.147 1.408 ( -6.246 -4.463 0.000) 7.676 2.561 ( 4.638 0.504 -0.000) 4.665 3.120 ( 2.058 6.786 -0.000) 7.091 3.372 ( 5.375 1.853 -0.000) 5.685 4.037 ( -15.997 -3.685 0.000) 16.416 4.544 ( 3.785 -0.024 0.000) 3.785 5.881 ( 0.862 -2.169 0.000) 2.334 6.617 ( -0.419 2.342 -0.000) 2.380 6.893 ( 3.082 1.720 -0.000) 3.529 7.171 ( -4.817 0.375 -0.000) 4.832 8.294 ( -2.296 -3.235 0.000) 3.967 9.229 ( 10.110 3.889 -0.000) 10.832 10.079 ( -5.606 -8.478 0.000) 10.164 11.892 ( 3.359 5.286 -0.000) 6.263 12.491 ( -3.304 0.100 -0.000) 3.305 12.870 ( 0.388 1.855 -0.000) 1.895 13.495 ( -4.407 1.093 -0.000) 4.540 13.601 ( -0.379 0.270 -0.000) 0.465 13.863 ( 3.666 -2.683 0.000) 4.542 ======================= Grid point 50 (42/126) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -0.407 -1.036 0.000) 1.113 1.244 ( -1.733 0.758 -0.000) 1.892 1.342 ( -2.364 3.357 -0.000) 4.106 2.611 ( 0.042 1.544 -0.000) 1.545 3.314 ( 6.796 2.732 -0.000) 7.324 3.449 ( -3.201 2.553 -0.000) 4.094 3.693 ( -7.888 -2.468 0.000) 8.265 4.610 ( 1.256 0.321 -0.000) 1.296 5.870 ( 1.472 -1.280 0.000) 1.951 6.626 ( -1.244 0.452 -0.000) 1.324 6.999 ( -0.822 0.962 -0.000) 1.266 7.072 ( -0.637 -0.071 0.000) 0.641 8.222 ( 0.191 -0.981 0.000) 0.999 9.499 ( 4.645 1.289 -0.000) 4.820 9.821 ( -0.504 -4.688 0.000) 4.715 12.000 ( -1.373 2.396 -0.000) 2.762 12.464 ( -1.860 2.861 -0.000) 3.412 12.907 ( 0.013 0.529 -0.000) 0.529 13.361 ( -3.655 -0.558 0.000) 3.697 13.617 ( 0.194 0.642 -0.000) 0.671 13.927 ( 3.158 -1.611 0.000) 3.545 ======================= Grid point 52 (43/126) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -1.663 -1.410 0.000) 2.180 1.347 ( -2.994 1.241 -0.000) 3.241 1.391 ( 5.194 5.648 -0.000) 7.673 2.657 ( -0.730 2.844 -0.000) 2.936 3.166 ( -14.748 -6.270 0.000) 16.026 3.417 ( -1.400 -0.395 0.000) 1.455 3.847 ( 11.338 6.606 -0.000) 13.122 4.613 ( -1.265 1.602 -0.000) 2.041 5.880 ( 1.810 -1.368 0.000) 2.269 6.585 ( -0.486 -2.047 0.000) 2.104 6.938 ( -2.074 0.531 -0.000) 2.141 7.114 ( -0.389 1.262 -0.000) 1.320 8.274 ( 4.193 1.205 -0.000) 4.363 9.314 ( -8.191 -6.443 0.000) 10.421 10.015 ( 11.752 3.269 -0.000) 12.198 11.925 ( -6.045 -1.664 0.000) 6.270 12.518 ( -1.448 5.121 -0.000) 5.322 12.875 ( -2.235 -0.638 0.000) 2.324 13.392 ( 4.663 0.472 -0.000) 4.686 13.585 ( -2.185 -3.199 0.000) 3.874 13.941 ( 0.754 1.897 -0.000) 2.042 ======================= Grid point 53 (44/126) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -2.824 -1.070 0.000) 3.020 1.239 ( -5.661 -3.524 0.000) 6.668 1.561 ( 1.784 2.049 -0.000) 2.717 2.633 ( -7.525 1.629 -0.000) 7.699 2.708 ( -12.463 -11.217 0.000) 16.768 3.132 ( -16.712 -10.262 0.000) 19.611 4.245 ( 14.498 5.657 -0.000) 15.562 4.720 ( 1.654 9.143 -0.000) 9.291 5.877 ( 2.146 -3.078 0.000) 3.752 6.536 ( -2.820 -0.799 0.000) 2.931 6.934 ( 5.496 -3.196 0.000) 6.358 7.161 ( -2.577 7.629 -0.000) 8.053 8.379 ( 3.688 -0.727 0.000) 3.759 9.063 ( -4.959 -4.099 0.000) 6.434 10.298 ( 10.343 2.492 -0.000) 10.639 11.747 ( -5.569 -2.801 0.000) 6.234 12.560 ( -4.551 3.683 -0.000) 5.854 12.838 ( -0.416 0.197 -0.000) 0.460 13.401 ( -1.723 -7.778 0.000) 7.967 13.487 ( 1.807 0.442 -0.000) 1.860 14.088 ( 3.455 7.203 -0.000) 7.988 ======================= Grid point 54 (45/126) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -13.266 -2.728 0.000) 13.544 0.969 ( -8.810 -9.247 0.000) 12.772 1.447 ( -12.449 -6.870 0.000) 14.218 2.245 ( -8.448 -11.511 0.000) 14.279 2.432 ( -13.155 1.443 -0.000) 13.234 2.486 ( -19.377 -10.696 0.000) 22.133 4.641 ( 14.273 4.364 -0.000) 14.925 4.958 ( 2.265 7.871 -0.000) 8.190 5.824 ( -0.268 -4.524 0.000) 4.532 6.441 ( -3.247 -0.678 0.000) 3.317 7.047 ( 11.566 -4.711 0.000) 12.489 7.317 ( -3.148 13.432 -0.000) 13.796 8.334 ( -0.834 -6.572 0.000) 6.625 8.963 ( -0.827 -0.738 0.000) 1.108 10.540 ( 8.650 2.352 -0.000) 8.964 11.625 ( -1.958 -1.590 0.000) 2.522 12.487 ( -6.803 1.522 -0.000) 6.971 12.829 ( -1.161 -0.965 0.000) 1.510 13.253 ( -0.793 -2.617 0.000) 2.734 13.520 ( 1.639 -0.642 0.000) 1.760 14.298 ( 3.576 5.229 -0.000) 6.335 ======================= Grid point 56 (46/126) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.840 7.044 -2.400) 7.489 1.286 ( 3.446 7.763 5.643) 10.197 1.561 ( -0.340 5.767 -0.213) 5.781 2.247 ( -2.374 9.366 -0.224) 9.664 2.700 ( -3.174 14.414 2.427) 14.957 3.085 ( 1.801 19.269 16.740) 25.589 4.437 ( 3.676 -11.354 -0.305) 11.938 4.912 ( -3.823 -4.397 -2.356) 6.285 5.747 ( 1.570 -1.134 -3.695) 4.172 6.522 ( -0.206 3.353 0.123) 3.361 6.845 ( -0.619 -4.650 4.287) 6.355 7.475 ( 2.395 -0.596 -4.682) 5.293 8.225 ( -1.179 -0.095 -1.654) 2.033 8.965 ( -0.704 0.411 0.537) 0.976 10.309 ( 0.809 -9.194 -4.375) 10.214 11.723 ( -0.480 1.341 6.433) 6.589 12.666 ( -0.142 6.969 0.156) 6.972 12.849 ( -0.788 2.128 -1.605) 2.779 13.257 ( 2.241 -2.619 2.652) 4.349 13.517 ( -0.182 1.944 3.603) 4.098 14.208 ( -1.099 -4.837 -5.351) 7.297 ======================= Grid point 57 (47/126) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 2.225 1.947 -2.306) 3.749 1.421 ( -1.553 4.555 0.154) 4.815 1.604 ( -2.370 -0.182 1.296) 2.708 2.407 ( 1.119 6.477 -0.318) 6.581 2.953 ( 2.038 10.373 -3.750) 11.217 3.425 ( -0.675 11.381 12.350) 16.808 4.350 ( 3.082 -4.657 -0.131) 5.586 4.653 ( -10.582 -4.208 -0.482) 11.399 5.766 ( 3.991 -3.437 -2.742) 5.938 6.588 ( 0.737 2.708 -3.547) 4.523 6.847 ( 1.045 3.181 7.039) 7.795 7.394 ( -4.893 -2.774 -4.008) 6.906 8.236 ( 3.228 -2.536 -1.747) 4.461 8.981 ( 1.245 1.450 0.184) 1.921 10.139 ( 0.877 -9.156 -0.403) 9.207 11.808 ( 1.405 6.020 1.813) 6.442 12.686 ( -4.974 0.348 1.042) 5.094 12.890 ( -0.377 3.540 -1.699) 3.945 13.338 ( 7.542 0.926 0.461) 7.612 13.584 ( 0.669 3.110 3.480) 4.715 14.013 ( -6.642 -6.032 -3.861) 9.768 ======================= Grid point 58 (48/126) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 1.052 -0.134 -1.178) 1.585 1.416 ( -4.622 -2.266 -2.202) 5.599 1.501 ( -3.843 1.927 1.038) 4.422 2.545 ( 2.781 3.407 -1.714) 4.720 3.128 ( 0.578 4.238 -5.634) 7.073 3.562 ( -1.528 6.562 11.095) 12.980 4.195 ( -9.706 -6.152 -4.641) 12.393 4.502 ( -1.062 2.367 1.461) 2.977 5.773 ( 4.481 -4.043 0.739) 6.080 6.665 ( -0.409 4.014 -4.721) 6.210 6.943 ( 0.866 3.811 4.498) 5.959 7.224 ( -4.721 -3.951 -1.839) 6.425 8.219 ( 1.890 -4.083 -0.152) 4.502 9.107 ( 6.601 3.234 -1.369) 7.477 9.968 ( -0.878 -7.951 3.064) 8.566 11.992 ( 1.055 8.155 -1.323) 8.328 12.579 ( -3.573 -0.525 0.253) 3.620 12.938 ( -1.466 2.727 -0.647) 3.163 13.538 ( 5.640 3.564 -1.294) 6.796 13.623 ( -3.107 -0.280 -0.285) 3.133 13.768 ( -2.803 -4.053 1.101) 5.050 ======================= Grid point 59 (49/126) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.108 -0.026 -1.533) 1.537 1.275 ( -0.976 -0.951 -0.571) 1.477 1.509 ( -3.483 4.111 -0.303) 5.397 2.651 ( 1.996 1.958 -1.800) 3.325 3.199 ( -0.064 3.040 -7.696) 8.275 3.673 ( -0.176 4.049 6.260) 7.458 3.872 ( -9.995 -1.254 2.338) 10.341 4.558 ( 0.461 2.613 -1.073) 2.862 5.783 ( 4.387 -4.077 1.970) 6.305 6.670 ( -4.657 0.100 -2.661) 5.364 7.046 ( 1.351 3.307 -0.215) 3.578 7.086 ( -1.712 -0.741 0.340) 1.896 8.171 ( 1.942 -3.757 1.469) 4.477 9.308 ( 6.877 -0.715 -6.391) 9.416 9.810 ( -0.979 -3.307 8.102) 8.805 12.106 ( -3.311 4.243 -2.362) 5.877 12.567 ( -0.433 3.297 -0.953) 3.459 12.941 ( -1.708 0.806 -0.893) 2.089 13.456 ( -6.523 -0.546 -0.718) 6.585 13.646 ( -0.788 1.624 1.064) 2.095 13.788 ( 5.736 -1.564 0.138) 5.947 ======================= Grid point 60 (50/126) ======================= q-point: ( 0.27 -0.07 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -1.005 -0.942 -0.611) 1.507 1.376 ( 3.387 3.524 -0.358) 4.901 1.514 ( -3.669 4.354 0.415) 5.709 2.689 ( -0.481 -0.629 -2.414) 2.541 3.161 ( -3.942 -4.822 -7.819) 9.997 3.609 ( -8.007 5.714 3.155) 10.331 3.932 ( 2.646 5.998 6.866) 9.493 4.635 ( 1.305 4.374 -1.148) 4.706 5.772 ( 3.554 -5.228 0.755) 6.366 6.544 ( -2.781 -1.845 -1.114) 3.518 7.037 ( -4.142 0.401 2.612) 4.913 7.177 ( 2.101 4.842 -2.209) 5.722 8.176 ( 4.602 -2.077 0.668) 5.093 9.242 ( -3.033 -6.894 -5.407) 9.272 9.886 ( 7.568 1.897 5.940) 9.806 12.025 ( -7.213 -1.093 -1.814) 7.518 12.659 ( -0.064 5.692 -1.239) 5.826 12.907 ( -0.953 -1.300 -0.563) 1.708 13.383 ( -2.610 0.265 1.332) 2.942 13.581 ( -3.076 -2.037 1.810) 4.110 13.907 ( 4.991 2.712 -2.216) 6.097 ======================= Grid point 61 (51/126) ======================= q-point: ( 0.27 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.875 -1.240 -0.454) 1.584 1.373 ( -6.750 2.008 0.839) 7.092 1.590 ( 0.215 3.082 0.822) 3.197 2.540 ( -7.317 -6.403 -5.747) 11.294 2.969 ( -7.402 -1.778 1.976) 7.865 3.455 ( -15.482 -0.316 8.454) 17.642 4.141 ( 7.379 5.691 1.779) 9.487 4.803 ( 4.102 5.035 -1.436) 6.652 5.732 ( 2.751 -4.043 -1.740) 5.190 6.535 ( 1.007 1.179 -1.948) 2.490 6.895 ( -4.969 -3.120 5.565) 8.087 7.339 ( 1.591 6.871 -3.337) 7.802 8.236 ( 4.100 -2.327 -0.952) 4.809 9.047 ( -3.352 -4.126 -1.610) 5.554 10.095 ( 9.683 0.954 0.520) 9.744 11.834 ( -6.169 -2.532 1.041) 6.750 12.743 ( -4.329 4.735 -2.602) 6.923 12.874 ( 0.619 -0.686 1.476) 1.741 13.276 ( -1.078 -5.213 2.005) 5.688 13.535 ( -2.012 1.803 2.585) 3.739 14.079 ( 5.039 3.374 -3.891) 7.204 ======================= Grid point 65 (52/126) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.397 0.297 -2.424) 2.475 1.464 ( 0.462 -0.329 -0.714) 0.912 1.644 ( -0.432 -2.775 1.205) 3.056 2.435 ( -2.069 0.980 -5.569) 6.021 3.015 ( 1.291 -0.634 -1.919) 2.399 3.756 ( -0.616 3.262 -2.271) 4.022 4.282 ( 2.305 0.960 4.260) 4.938 4.711 ( -2.285 -1.259 0.698) 2.700 5.605 ( 0.405 -1.934 0.128) 1.980 6.541 ( 1.066 1.908 -1.602) 2.710 7.096 ( -1.101 2.628 3.081) 4.196 7.211 ( 0.760 -3.365 -3.335) 4.799 8.158 ( 0.591 -2.374 1.661) 2.957 9.004 ( -0.936 1.689 -1.848) 2.673 10.036 ( 0.301 -2.433 4.576) 5.191 11.907 ( -0.367 5.904 -3.592) 6.921 12.755 ( -3.930 -3.398 0.410) 5.211 12.865 ( 4.277 0.314 -1.214) 4.457 13.304 ( 0.021 3.774 -1.576) 4.090 13.703 ( 0.318 2.347 1.574) 2.844 13.924 ( -0.543 -3.253 -0.232) 3.306 ======================= Grid point 66 (53/126) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 1.081 -0.501 -4.288) 4.450 1.383 ( -4.941 -4.961 -3.041) 7.633 1.544 ( 0.681 -2.851 0.635) 2.999 2.425 ( 1.340 -0.186 -8.711) 8.815 3.037 ( 2.722 -2.405 -7.010) 7.896 3.707 ( -2.264 -4.696 -10.524) 11.744 4.282 ( -5.923 4.447 4.135) 8.483 4.675 ( -1.773 2.070 6.822) 7.346 5.616 ( 5.076 -3.350 3.569) 7.052 6.626 ( 1.438 3.244 -4.530) 5.754 7.057 ( -0.461 -1.518 -3.187) 3.560 7.182 ( -2.620 -0.313 3.697) 4.542 8.134 ( 2.458 -3.323 4.706) 6.264 9.046 ( 1.049 2.003 -3.002) 3.758 10.010 ( -0.295 -0.271 8.821) 8.830 12.067 ( 0.038 8.794 -7.999) 11.888 12.603 ( -2.813 -3.293 -0.050) 4.331 12.919 ( 2.359 -2.025 -1.632) 3.511 13.421 ( 4.206 1.961 -3.441) 5.778 13.670 ( -4.297 -1.077 -5.132) 6.779 13.891 ( -2.163 3.172 7.925) 8.806 ======================= Grid point 67 (54/126) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -0.563 0.003 -6.339) 6.364 1.211 ( 1.341 -1.949 -2.649) 3.551 1.550 ( 2.177 -0.950 -0.181) 2.383 2.492 ( 3.708 0.742 -9.252) 9.995 2.980 ( 0.491 -5.928 -15.689) 16.778 3.614 ( 2.748 -1.890 -10.661) 11.170 4.265 ( -6.758 6.590 10.273) 13.951 4.697 ( -1.734 2.935 4.875) 5.948 5.639 ( 5.127 -5.186 5.202) 8.957 6.677 ( -1.279 0.189 -4.961) 5.127 7.036 ( -1.307 -0.505 0.614) 1.530 7.141 ( -0.020 2.590 0.623) 2.664 8.109 ( 2.436 -4.007 6.439) 7.966 9.097 ( 1.141 -0.105 -4.873) 5.006 10.005 ( -1.214 1.173 11.077) 11.205 12.177 ( -4.836 5.038 -8.921) 11.329 12.559 ( 1.983 0.505 -1.581) 2.586 12.893 ( 0.655 -3.290 -2.546) 4.211 13.470 ( -0.124 -2.236 -2.601) 3.432 13.635 ( 3.615 1.105 -2.914) 4.773 13.894 ( -6.948 4.786 5.771) 10.222 ======================= Grid point 68 (55/126) ======================= q-point: (-0.52 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.042 -0.687 -4.933) 4.981 1.361 ( 5.155 4.405 -1.140) 6.876 1.580 ( 2.793 -0.575 0.227) 2.861 2.516 ( 0.559 -3.784 -9.710) 10.437 2.937 ( 3.309 -0.368 -11.007) 11.499 3.720 ( 3.862 2.737 -9.769) 10.855 4.268 ( -5.060 5.376 10.075) 12.490 4.712 ( -0.928 1.285 2.975) 3.371 5.612 ( 3.053 -5.016 3.667) 6.924 6.594 ( -4.360 -0.385 -1.545) 4.642 7.053 ( 3.445 0.315 -5.396) 6.410 7.206 ( -1.320 2.229 4.853) 5.501 8.099 ( 3.230 -1.748 4.568) 5.861 9.072 ( -1.149 -1.940 -4.816) 5.318 10.008 ( -0.157 0.587 9.860) 9.879 12.076 ( -8.343 -0.324 -7.978) 11.548 12.677 ( 4.898 2.845 -0.915) 5.738 12.831 ( 0.051 -2.477 -1.791) 3.057 13.407 ( -1.944 -2.222 -2.127) 3.639 13.742 ( 0.317 0.692 -5.404) 5.457 13.842 ( -2.352 3.954 7.680) 8.952 ======================= Grid point 71 (56/126) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -3.438 4.835 -1.304) 6.074 1.254 ( -5.768 -2.752 1.394) 6.541 1.563 ( 0.420 -2.486 -0.078) 2.522 2.510 ( -4.418 7.848 3.343) 9.606 2.765 ( -7.257 3.764 7.510) 11.101 3.508 ( -6.128 1.328 10.005) 11.807 4.314 ( 5.312 -7.830 -6.607) 11.541 4.630 ( 6.070 -5.612 2.006) 8.507 5.806 ( -1.559 4.718 -4.181) 6.494 6.572 ( 1.178 0.615 1.774) 2.217 6.977 ( 1.353 1.901 4.021) 4.648 7.186 ( -1.704 -6.893 -2.749) 7.614 8.254 ( 0.191 2.712 -5.337) 5.990 9.050 ( -1.303 3.815 2.401) 4.692 10.163 ( 3.041 -2.122 -7.786) 8.624 11.920 ( 1.915 0.915 8.203) 8.474 12.575 ( -2.364 -3.528 1.512) 4.508 12.860 ( -0.288 1.954 1.166) 2.293 13.440 ( -0.122 1.575 -0.232) 1.597 13.630 ( -3.276 1.031 4.888) 5.974 13.892 ( 5.393 -4.372 -6.148) 9.273 ======================= Grid point 72 (57/126) ======================= q-point: ( 0.48 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -3.174 3.518 -1.203) 4.889 1.228 ( 1.306 5.565 2.998) 6.455 1.542 ( 1.620 -1.170 -0.186) 2.007 2.470 ( -9.004 5.612 -1.602) 10.730 2.894 ( 0.905 9.416 8.765) 12.896 3.479 ( -2.775 5.777 10.941) 12.680 4.231 ( 4.819 -9.373 -2.281) 10.784 4.678 ( 7.719 -3.963 -2.495) 9.028 5.807 ( -5.047 1.648 -3.728) 6.487 6.564 ( -0.573 -1.837 2.773) 3.375 7.019 ( -2.553 -1.101 2.894) 4.013 7.133 ( 6.644 1.347 -1.126) 6.872 8.271 ( -1.355 -0.192 -4.680) 4.876 9.060 ( -3.799 2.224 0.661) 4.451 10.149 ( 1.676 -3.795 -6.806) 7.971 11.922 ( -1.080 -1.565 7.286) 7.530 12.554 ( 2.112 2.106 0.188) 2.988 12.898 ( 0.426 1.291 2.020) 2.435 13.459 ( -2.939 1.659 2.725) 4.338 13.534 ( -1.346 -2.274 2.480) 3.624 13.953 ( 5.263 -2.154 -5.978) 8.250 ======================= Grid point 74 (58/126) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.409 -4.878 -9.443) 10.636 1.255 ( 0.780 -8.596 -5.575) 10.276 1.424 ( -1.321 -6.541 -1.192) 6.779 2.213 ( -1.775 -1.527 -9.774) 10.051 2.602 ( 4.242 -10.548 -13.543) 17.682 3.110 ( -1.604 -17.964 -23.572) 29.680 4.618 ( -1.370 10.656 5.636) 12.132 4.883 ( 1.273 1.556 7.266) 7.539 5.635 ( -0.317 -1.645 7.305) 7.495 6.563 ( -0.115 0.932 -5.418) 5.499 7.016 ( 0.803 5.800 -1.305) 5.999 7.334 ( -1.543 -2.807 6.483) 7.231 8.152 ( 1.179 -0.771 5.549) 5.725 9.011 ( -0.025 1.467 -3.181) 3.503 10.274 ( -0.200 4.496 11.361) 12.220 12.026 ( -0.144 8.819 -14.447) 16.926 12.554 ( -1.124 -5.274 -1.710) 5.657 12.766 ( 1.377 -4.274 -0.011) 4.490 13.335 ( -0.773 -0.223 -3.121) 3.223 13.570 ( -0.111 -3.604 -3.995) 5.381 14.177 ( 0.669 6.677 6.755) 9.522 ======================= Grid point 75 (59/126) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.971 0.083 -15.671) 15.701 1.003 ( 3.196 -5.108 -8.819) 10.681 1.390 ( 6.916 -6.050 -2.363) 9.487 2.237 ( 1.554 1.383 -12.015) 12.194 2.442 ( 2.502 -7.268 -17.299) 18.930 2.916 ( 13.842 -12.570 -23.979) 30.407 4.739 ( -6.307 7.509 8.346) 12.877 4.887 ( -2.021 0.800 6.697) 7.041 5.626 ( 2.787 -2.540 8.814) 9.586 6.579 ( -0.671 0.793 -6.330) 6.415 7.146 ( -3.797 0.520 2.478) 4.564 7.215 ( 1.668 2.151 3.388) 4.346 8.166 ( 0.437 -1.311 8.030) 8.148 9.034 ( -0.998 1.013 -3.594) 3.865 10.329 ( -3.215 3.312 12.188) 13.033 12.159 ( -6.657 6.743 -15.595) 18.248 12.462 ( 1.991 -1.349 -2.854) 3.732 12.728 ( 4.044 -4.618 -0.504) 6.159 13.341 ( 1.659 -0.906 -3.787) 4.233 13.493 ( 4.076 -4.416 -1.302) 6.149 14.258 ( -6.169 5.739 4.462) 9.534 ======================= Grid point 78 (60/126) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.035 2.620 -0.352) 2.644 1.346 ( 4.746 -1.907 -0.610) 5.151 1.512 ( -1.287 -5.451 -0.335) 5.611 2.576 ( 4.365 7.808 4.077) 9.830 3.017 ( 2.365 -1.018 -1.130) 2.812 3.592 ( 4.861 -1.653 -7.691) 9.247 4.089 ( -3.808 -4.425 -1.993) 6.168 4.610 ( -2.349 -8.115 3.523) 9.153 5.820 ( -0.378 6.246 1.098) 6.353 6.522 ( -1.492 0.733 -1.115) 2.002 7.036 ( 2.246 0.154 -3.449) 4.119 7.152 ( 0.118 -5.111 1.763) 5.408 8.245 ( -2.079 1.503 1.404) 2.924 9.109 ( 2.267 6.230 1.963) 6.914 10.069 ( -3.875 -1.886 0.875) 4.398 11.918 ( 1.306 2.586 -1.796) 3.409 12.602 ( 2.277 -4.954 1.085) 5.559 12.907 ( -0.326 -0.192 -1.040) 1.107 13.439 ( -2.494 2.955 -3.270) 5.064 13.548 ( 3.216 -0.100 -1.851) 3.712 13.915 ( -2.156 -2.816 4.625) 5.828 ======================= Grid point 79 (61/126) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -1.225 3.097 -1.434) 3.626 1.304 ( -3.235 -2.605 -0.069) 4.154 1.419 ( 4.225 -4.900 0.271) 6.475 2.734 ( -2.410 4.142 -2.684) 5.493 3.008 ( 0.263 -0.313 9.494) 9.502 3.629 ( 2.662 0.548 -3.098) 4.121 3.975 ( -0.057 -4.519 -6.296) 7.750 4.451 ( 2.580 -6.966 4.810) 8.850 5.898 ( -2.190 3.858 -1.688) 4.747 6.565 ( 1.700 2.301 0.692) 2.943 7.004 ( 1.643 -4.650 1.074) 5.047 7.094 ( -0.580 -1.262 -0.165) 1.399 8.243 ( -1.273 1.817 -1.703) 2.797 9.289 ( -2.007 8.361 3.997) 9.482 9.950 ( -0.661 -3.638 -4.768) 6.034 11.996 ( 2.106 0.249 2.126) 3.003 12.524 ( 1.104 -4.600 1.148) 4.867 12.909 ( 0.251 0.200 0.538) 0.626 13.385 ( 0.960 -2.582 -1.617) 3.194 13.631 ( 1.844 -0.437 -0.363) 1.930 13.878 ( -2.938 3.571 0.752) 4.685 ======================= Grid point 80 (62/126) ======================= q-point: ( 0.69 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -2.255 1.591 -0.833) 2.883 1.314 ( 2.119 3.311 -0.068) 3.932 1.411 ( 4.865 -4.226 0.566) 6.469 2.677 ( -7.521 2.111 -4.062) 8.804 3.016 ( 1.943 -2.358 5.045) 5.898 3.688 ( 0.188 -1.762 0.351) 1.807 3.970 ( 5.857 1.983 -3.193) 6.960 4.430 ( 5.473 -3.447 2.470) 6.924 5.896 ( -3.871 1.988 -2.011) 4.794 6.588 ( -0.889 -1.264 2.714) 3.124 6.987 ( 2.937 -2.316 -0.884) 3.843 7.104 ( 2.547 1.298 1.322) 3.149 8.254 ( -1.053 1.285 -0.909) 1.894 9.257 ( -9.777 1.229 0.839) 9.890 9.972 ( 4.317 1.373 -2.445) 5.148 11.986 ( -0.767 -2.402 1.284) 2.830 12.508 ( 3.420 -0.935 0.159) 3.549 12.911 ( 0.407 -0.825 0.184) 0.938 13.434 ( 5.890 -0.478 2.124) 6.279 13.613 ( -1.186 -0.493 0.049) 1.286 13.863 ( -4.547 1.610 -1.841) 5.163 ======================= Grid point 81 (63/126) ======================= q-point: (-0.31 -0.09 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -3.794 -1.429 0.929) 4.159 1.355 ( 3.326 -3.795 0.029) 5.047 1.535 ( 5.632 2.086 0.052) 6.006 2.546 ( -7.728 0.065 -4.062) 8.731 2.938 ( -0.002 -8.171 -0.478) 8.185 3.612 ( 0.542 -4.436 -5.967) 7.456 4.211 ( 7.392 5.100 6.086) 10.849 4.537 ( 6.195 2.450 -3.081) 7.340 5.819 ( -5.682 0.289 1.412) 5.862 6.549 ( -0.807 0.311 1.955) 2.138 6.989 ( 0.463 -1.846 -5.781) 6.086 7.203 ( 4.993 0.283 3.952) 6.374 8.244 ( -2.220 0.746 2.618) 3.512 9.074 ( -6.080 -1.013 -1.972) 6.472 10.095 ( 1.904 3.515 3.284) 5.173 11.906 ( -2.454 -0.816 -3.398) 4.270 12.602 ( 5.427 -0.116 -1.239) 5.568 12.882 ( -0.823 -1.915 -0.400) 2.122 13.451 ( -2.670 -1.350 1.601) 3.394 13.651 ( 0.455 1.693 -0.945) 1.991 13.826 ( 2.571 0.959 0.928) 2.896 ======================= Grid point 83 (64/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -0.000 -0.000 -23.848) 23.848 0.524 ( -0.000 -0.000 -23.848) 23.848 0.712 ( -0.000 -0.000 -32.257) 32.257 2.055 ( -0.000 -0.000 -9.180) 9.180 2.055 ( -0.000 -0.000 -9.180) 9.180 2.198 ( -0.000 -0.000 -9.107) 9.107 5.031 ( 0.000 0.000 4.389) 4.389 5.031 ( 0.000 0.000 4.389) 4.389 5.783 ( 0.000 0.000 9.142) 9.142 6.481 ( -0.000 -0.000 -6.423) 6.423 7.231 ( 0.000 0.000 1.761) 1.761 7.231 ( 0.000 0.000 1.761) 1.761 8.378 ( 0.000 0.000 8.072) 8.072 8.999 ( -0.000 -0.000 -3.440) 3.440 10.662 ( 0.000 0.000 9.816) 9.816 12.349 ( -0.000 -0.000 -8.613) 8.613 12.358 ( -0.000 -0.000 -2.653) 2.653 12.358 ( -0.000 -0.000 -2.653) 2.653 13.259 ( -0.000 -0.000 -1.958) 1.958 13.259 ( -0.000 -0.000 -1.958) 1.958 14.475 ( 0.000 0.000 2.239) 2.239 ======================= Grid point 85 (65/126) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 4.145 5.493 -1.104) 6.969 1.084 ( 5.878 7.617 1.168) 9.692 1.549 ( 2.045 2.319 -0.032) 3.092 2.363 ( 10.780 5.823 0.800) 12.278 2.499 ( 9.546 8.276 -2.158) 12.817 3.032 ( 11.661 13.132 -17.687) 24.925 4.516 ( -12.588 -5.386 2.741) 13.963 4.763 ( -2.868 -9.685 -0.483) 10.112 5.861 ( 1.272 2.516 4.083) 4.961 6.498 ( 1.986 1.736 -3.031) 4.018 7.045 ( 0.414 -8.078 -0.459) 8.101 7.165 ( -7.489 2.790 0.750) 8.027 8.363 ( 1.717 0.880 4.627) 5.013 8.995 ( 2.194 1.231 -0.989) 2.703 10.391 ( -4.925 -3.884 7.172) 9.528 11.756 ( 1.023 0.213 -9.116) 9.175 12.499 ( 1.609 1.719 -1.152) 2.621 12.841 ( 0.936 0.327 -0.244) 1.021 13.375 ( 1.626 5.360 -2.076) 5.973 13.519 ( 0.729 -0.553 -1.392) 1.665 14.129 ( -4.848 -6.593 4.305) 9.247 ======================= Grid point 86 (66/126) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.549 2.842 -2.097) 3.574 1.278 ( 3.337 2.112 1.084) 4.095 1.494 ( -4.618 -3.731 0.292) 5.945 2.617 ( 7.257 -0.549 -3.436) 8.048 2.878 ( 8.555 9.392 4.608) 13.515 3.388 ( 4.739 4.897 -7.283) 9.974 4.148 ( -13.060 -4.815 -1.287) 13.979 4.556 ( -0.521 -5.607 2.091) 6.006 5.907 ( 0.501 0.708 0.292) 0.915 6.565 ( 0.587 1.889 0.175) 1.986 6.942 ( 0.806 -3.573 -2.711) 4.557 7.114 ( -2.788 2.381 1.461) 3.946 8.337 ( -2.370 -1.797 1.966) 3.565 9.146 ( 7.247 4.297 0.190) 8.427 10.188 ( -6.949 -4.735 3.221) 9.005 11.844 ( 4.047 2.453 -3.666) 5.986 12.509 ( -0.839 -1.503 -0.323) 1.751 12.857 ( 0.929 0.427 -1.380) 1.718 13.460 ( -1.470 0.136 1.369) 2.014 13.575 ( 0.130 4.652 -2.502) 5.283 13.926 ( -0.567 -5.096 2.397) 5.660 ======================= Grid point 87 (67/126) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.990 2.339 -2.395) 3.491 1.294 ( -4.020 -3.112 -0.607) 5.120 1.322 ( -0.156 -1.372 -0.251) 1.403 2.659 ( 0.643 -1.097 -5.039) 5.197 3.185 ( 8.537 2.420 8.467) 12.264 3.451 ( -3.011 1.744 -5.964) 6.905 3.847 ( -6.536 -3.272 -7.297) 10.328 4.510 ( 0.720 -0.786 8.631) 8.697 5.917 ( 0.105 -0.114 -2.401) 2.406 6.611 ( 0.385 1.280 0.231) 1.357 6.935 ( 1.281 0.700 1.459) 2.064 7.090 ( -1.724 -0.889 0.635) 2.041 8.259 ( -1.487 -0.882 -1.110) 2.055 9.425 ( 8.390 5.237 0.411) 9.899 9.924 ( -7.678 -5.056 0.511) 9.208 11.962 ( 2.305 1.403 -0.508) 2.746 12.450 ( -0.746 -1.393 -0.002) 1.581 12.896 ( 1.107 0.686 -0.372) 1.354 13.367 ( -4.061 -0.990 0.840) 4.263 13.613 ( 0.275 -0.095 -0.127) 0.318 13.942 ( 2.308 0.960 -0.470) 2.544 ======================= Grid point 92 (68/126) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 2.470 15.137 -0.000) 15.337 0.936 ( 4.506 16.160 -0.000) 16.777 1.325 ( -2.849 19.874 -0.000) 20.077 2.073 ( -3.794 6.437 -0.000) 7.471 2.359 ( -1.398 17.483 -0.000) 17.539 2.483 ( 2.379 15.096 -0.000) 15.282 4.707 ( 1.924 -13.796 0.000) 13.930 5.015 ( -3.003 -3.172 0.000) 4.368 5.780 ( 1.403 1.708 -0.000) 2.210 6.433 ( -0.274 2.853 -0.000) 2.866 6.978 ( -1.408 -9.872 0.000) 9.972 7.522 ( 2.946 0.619 -0.000) 3.010 8.220 ( -0.922 2.068 -0.000) 2.264 8.953 ( -0.258 0.005 -0.000) 0.258 10.568 ( 0.434 -9.257 0.000) 9.267 11.600 ( -0.554 1.313 -0.000) 1.425 12.507 ( -0.644 7.485 -0.000) 7.513 12.825 ( 0.916 2.559 -0.000) 2.718 13.267 ( 3.753 -0.199 0.000) 3.758 13.474 ( -3.424 -1.764 0.000) 3.851 14.355 ( -0.389 -3.731 0.000) 3.751 ======================= Grid point 93 (69/126) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.865 3.557 -0.000) 5.252 1.260 ( -0.368 10.225 -0.000) 10.232 1.562 ( 0.809 3.737 -0.000) 3.823 2.243 ( 3.471 7.699 -0.000) 8.445 2.792 ( 8.514 16.660 -0.000) 18.709 2.894 ( 1.341 18.163 -0.000) 18.213 4.495 ( 2.026 -9.591 0.000) 9.802 4.758 ( -12.131 -5.340 0.000) 13.255 5.858 ( 3.872 -1.658 0.000) 4.211 6.516 ( -0.068 5.801 -0.000) 5.802 6.817 ( 2.237 -6.360 0.000) 6.742 7.450 ( -8.399 0.989 -0.000) 8.457 8.308 ( 5.591 -1.697 0.000) 5.843 8.958 ( 0.955 0.467 -0.000) 1.063 10.365 ( 0.002 -10.517 0.000) 10.517 11.662 ( 1.402 4.351 -0.000) 4.571 12.606 ( -3.613 5.801 -0.000) 6.834 12.864 ( -1.101 1.181 -0.000) 1.615 13.344 ( 7.455 -2.341 0.000) 7.814 13.469 ( 0.055 4.453 -0.000) 4.454 14.181 ( -6.557 -5.874 0.000) 8.803 ======================= Grid point 94 (70/126) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.121 0.176 -0.000) 1.135 1.375 ( -3.275 6.233 -0.000) 7.041 1.521 ( -4.546 -3.051 0.000) 5.474 2.454 ( 4.558 4.763 -0.000) 6.593 3.151 ( -3.624 9.732 -0.000) 10.384 3.223 ( 8.581 5.942 -0.000) 10.437 4.349 ( -12.626 -4.635 0.000) 13.450 4.471 ( 1.536 -1.134 0.000) 1.909 5.852 ( 2.133 -3.761 0.000) 4.324 6.630 ( -0.912 4.952 -0.000) 5.035 6.823 ( 3.760 0.788 -0.000) 3.841 7.294 ( -7.130 -0.333 -0.000) 7.137 8.313 ( 0.978 -4.099 0.000) 4.214 9.054 ( 6.489 2.429 -0.000) 6.929 10.146 ( -1.184 -10.324 0.000) 10.391 11.829 ( 2.638 7.432 -0.000) 7.887 12.575 ( -4.777 0.700 -0.000) 4.828 12.880 ( -1.229 2.889 -0.000) 3.139 13.484 ( 4.882 2.218 -0.000) 5.362 13.585 ( 2.799 2.850 -0.000) 3.994 13.894 ( -7.047 -6.857 0.000) 9.832 ======================= Grid point 95 (71/126) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.103 -0.053 0.000) 0.116 1.328 ( -5.426 -3.258 0.000) 6.329 1.412 ( -4.121 5.195 -0.000) 6.631 2.599 ( 1.490 3.085 -0.000) 3.426 3.230 ( 0.302 4.349 -0.000) 4.360 3.419 ( 3.871 3.875 -0.000) 5.477 3.963 ( -15.480 -4.030 0.000) 15.996 4.557 ( 3.724 0.866 -0.000) 3.823 5.829 ( 2.611 -2.925 0.000) 3.920 6.666 ( -2.755 2.585 -0.000) 3.778 6.963 ( 3.368 4.493 -0.000) 5.615 7.137 ( -4.709 -3.283 0.000) 5.741 8.230 ( -0.535 -3.242 0.000) 3.286 9.312 ( 10.853 4.394 -0.000) 11.708 9.890 ( -3.699 -9.829 0.000) 10.502 12.013 ( 0.017 6.330 -0.000) 6.330 12.514 ( -2.839 2.277 -0.000) 3.639 12.912 ( -0.956 2.151 -0.000) 2.354 13.498 ( -8.700 -1.435 0.000) 8.817 13.603 ( 1.143 1.315 -0.000) 1.742 13.821 ( 6.660 -2.078 0.000) 6.976 ======================= Grid point 96 (72/126) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -2.463 -0.956 0.000) 2.642 1.298 ( 3.212 3.864 -0.000) 5.025 1.426 ( -4.425 4.398 -0.000) 6.239 2.661 ( -0.349 2.947 -0.000) 2.968 3.356 ( 3.349 -0.260 0.000) 3.359 3.493 ( -12.859 1.368 -0.000) 12.931 3.698 ( 2.584 4.872 -0.000) 5.514 4.617 ( 1.117 0.590 -0.000) 1.263 5.833 ( 2.857 -2.530 0.000) 3.816 6.612 ( -2.727 -2.147 0.000) 3.471 6.998 ( -3.569 0.522 -0.000) 3.607 7.111 ( 1.208 3.038 -0.000) 3.269 8.202 ( 2.777 -1.187 0.000) 3.019 9.452 ( -4.068 -5.773 0.000) 7.063 9.779 ( 9.973 0.646 0.000) 9.994 12.040 ( -5.078 1.172 -0.000) 5.211 12.555 ( -1.822 5.633 -0.000) 5.920 12.916 ( -1.557 0.329 -0.000) 1.591 13.357 ( -2.075 0.265 -0.000) 2.092 13.619 ( -1.143 -1.259 0.000) 1.700 13.895 ( 3.945 -0.466 0.000) 3.972 ======================= Grid point 97 (73/126) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -2.036 0.358 -0.000) 2.068 1.359 ( -5.713 0.120 -0.000) 5.715 1.501 ( 3.390 4.930 -0.000) 5.983 2.691 ( -1.264 -0.543 0.000) 1.376 3.024 ( -15.275 -6.410 0.000) 16.565 3.400 ( -9.551 -1.469 0.000) 9.664 3.992 ( 9.825 7.105 -0.000) 12.124 4.687 ( 1.647 5.776 -0.000) 6.006 5.828 ( 2.735 -3.713 0.000) 4.611 6.551 ( 0.829 -0.735 0.000) 1.108 6.915 ( -3.243 -3.252 0.000) 4.593 7.203 ( -1.182 7.482 -0.000) 7.575 8.282 ( 5.517 -0.617 0.000) 5.551 9.180 ( -6.367 -6.488 0.000) 9.091 10.063 ( 12.491 1.604 -0.000) 12.594 11.881 ( -7.525 -2.728 0.000) 8.004 12.644 ( -3.033 6.921 -0.000) 7.556 12.866 ( -2.366 -0.417 0.000) 2.402 13.367 ( 2.783 -4.066 0.000) 4.927 13.511 ( -2.897 -2.111 0.000) 3.584 14.020 ( 3.725 5.255 -0.000) 6.441 ======================= Grid point 98 (74/126) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -4.427 -0.129 -0.000) 4.429 1.168 ( -11.172 -1.618 0.000) 11.289 1.579 ( -2.125 -0.131 -0.000) 2.129 2.434 ( -9.720 -11.672 0.000) 15.189 2.714 ( -13.392 2.289 -0.000) 13.586 2.930 ( -23.037 -8.025 0.000) 24.395 4.352 ( 13.522 4.897 -0.000) 14.381 4.899 ( 3.675 6.864 -0.000) 7.786 5.801 ( 2.068 -3.465 0.000) 4.035 6.532 ( -4.831 0.053 -0.000) 4.831 6.847 ( 7.165 -4.082 0.000) 8.246 7.366 ( -1.520 10.799 -0.000) 10.905 8.319 ( 2.214 -4.832 0.000) 5.315 8.995 ( -2.480 -2.505 0.000) 3.525 10.332 ( 11.602 1.133 -0.000) 11.657 11.692 ( -4.853 -2.477 0.000) 5.449 12.641 ( -7.959 3.493 -0.000) 8.691 12.847 ( -0.630 0.903 -0.000) 1.101 13.260 ( 0.569 -5.265 0.000) 5.295 13.492 ( 0.358 -0.117 0.000) 0.376 14.218 ( 4.391 4.997 -0.000) 6.652 ======================= Grid point 101 (75/126) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.060 2.344 -2.044) 3.111 1.417 ( 1.762 4.970 1.568) 5.501 1.625 ( 0.313 0.991 1.221) 1.603 2.434 ( -3.567 8.481 -3.692) 9.914 2.939 ( -0.758 8.317 0.384) 8.360 3.443 ( -0.847 16.016 10.790) 19.330 4.258 ( 5.572 -6.066 1.587) 8.389 4.816 ( -4.285 -4.834 -1.777) 6.699 5.703 ( 1.412 -3.202 -2.934) 4.567 6.565 ( 1.517 0.623 -3.167) 3.566 6.848 ( -1.270 4.911 7.173) 8.786 7.432 ( 1.630 -3.751 -4.969) 6.436 8.201 ( -0.333 -2.433 -0.572) 2.521 8.988 ( -1.711 2.027 -0.598) 2.719 10.116 ( 1.176 -9.516 0.226) 9.591 11.800 ( -0.679 6.188 1.334) 6.367 12.769 ( -2.554 2.172 0.068) 3.353 12.881 ( 1.305 1.119 -1.968) 2.613 13.233 ( 1.751 1.713 1.829) 3.058 13.567 ( 1.206 2.627 3.614) 4.628 14.101 ( -1.641 -5.836 -4.263) 7.411 ======================= Grid point 102 (76/126) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.898 1.308 -2.238) 2.743 1.478 ( -1.241 0.756 -1.711) 2.245 1.573 ( -3.126 -2.460 1.727) 4.337 2.527 ( -1.165 5.468 -5.422) 7.788 3.086 ( 2.995 3.773 -2.884) 5.614 3.636 ( -5.003 9.378 8.201) 13.425 4.275 ( 1.693 -3.579 -0.233) 3.966 4.597 ( -7.585 -1.278 0.130) 7.693 5.680 ( 4.425 -5.016 -0.642) 6.719 6.644 ( 2.472 3.227 -4.678) 6.198 6.948 ( -1.310 5.567 6.232) 8.458 7.304 ( -2.835 -5.847 -3.849) 7.552 8.165 ( 2.927 -4.505 0.508) 5.396 9.032 ( 1.089 3.613 -1.366) 4.014 9.964 ( 0.898 -7.704 3.649) 8.571 11.971 ( 0.754 9.904 -2.049) 10.142 12.657 ( -4.265 -2.446 0.440) 4.936 12.950 ( 0.854 1.678 -1.253) 2.262 13.403 ( 5.831 4.978 -1.861) 7.889 13.639 ( 0.270 2.811 3.851) 4.775 13.889 ( -6.268 -6.127 -2.278) 9.056 ======================= Grid point 103 (77/126) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.096 1.234 -2.668) 2.942 1.334 ( -4.422 -4.480 -1.981) 6.599 1.550 ( -0.395 1.718 -0.190) 1.773 2.618 ( 0.692 3.914 -6.926) 7.986 3.203 ( 0.818 3.566 -6.613) 7.558 3.683 ( -2.609 4.729 7.764) 9.458 4.085 ( -9.282 -3.730 -2.464) 10.303 4.552 ( -0.268 2.078 3.549) 4.121 5.681 ( 5.695 -5.165 1.700) 7.874 6.748 ( -1.781 3.398 -5.466) 6.678 7.002 ( 1.037 1.396 3.479) 3.889 7.140 ( -2.691 -2.965 -0.729) 4.069 8.124 ( 2.947 -5.390 1.797) 6.400 9.177 ( 5.096 3.170 -4.626) 7.578 9.835 ( -1.012 -4.662 7.530) 8.914 12.162 ( -2.199 8.186 -3.483) 9.164 12.573 ( -0.571 0.148 -0.443) 0.738 12.972 ( -0.765 0.400 -1.708) 1.914 13.556 ( 0.698 -1.655 -1.581) 2.392 13.653 ( -2.831 1.637 -2.317) 4.007 13.724 ( -0.520 1.510 4.129) 4.427 ======================= Grid point 104 (78/126) ======================= q-point: (-0.68 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -2.084 -0.315 -3.326) 3.937 1.296 ( 3.637 2.941 -0.357) 4.691 1.571 ( -1.238 1.816 -0.385) 2.231 2.692 ( -0.112 2.023 -5.922) 6.259 3.216 ( -2.313 -2.361 -9.579) 10.133 3.735 ( -2.495 4.416 -2.209) 5.533 3.938 ( -4.583 5.946 9.702) 12.268 4.606 ( 1.672 2.079 2.789) 3.860 5.685 ( 5.097 -5.614 1.320) 7.696 6.641 ( -6.408 -2.290 -1.217) 6.913 7.090 ( 1.331 1.700 -0.230) 2.171 7.120 ( 0.988 2.903 -0.583) 3.122 8.089 ( 4.017 -4.118 2.187) 6.154 9.259 ( 1.266 -3.678 -7.865) 8.774 9.789 ( 1.882 0.841 10.151) 10.359 12.171 ( -7.037 2.181 -3.324) 8.082 12.634 ( 2.208 3.149 -1.077) 3.994 12.931 ( -1.480 -1.994 -1.892) 3.122 13.463 ( -4.026 0.701 -1.231) 4.268 13.652 ( -3.694 -0.022 4.507) 5.828 13.801 ( 4.547 2.331 -2.496) 5.687 ======================= Grid point 105 (79/126) ======================= q-point: ( 0.32 -0.12 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -1.379 -0.334 -1.982) 2.437 1.438 ( 0.744 2.505 -0.369) 2.639 1.588 ( -0.383 2.654 1.238) 2.954 2.653 ( -4.118 -2.928 -7.091) 8.707 3.068 ( -3.207 -3.485 -2.636) 5.421 3.720 ( -10.443 3.622 3.208) 11.510 4.051 ( 2.025 6.125 4.892) 8.096 4.722 ( 3.889 3.273 0.013) 5.083 5.664 ( 4.001 -4.627 -0.629) 6.149 6.535 ( -1.804 1.116 -0.801) 2.268 7.023 ( -6.415 -1.528 3.961) 7.693 7.274 ( 4.608 4.171 -4.301) 7.558 8.136 ( 5.599 -1.573 1.040) 5.908 9.121 ( -3.696 -4.856 -3.842) 7.211 9.918 ( 7.289 1.314 5.183) 9.039 11.993 ( -9.354 -1.697 -2.265) 9.773 12.770 ( 2.370 4.822 -0.870) 5.443 12.857 ( -0.224 -3.068 -0.899) 3.205 13.357 ( -6.254 -2.075 -0.565) 6.614 13.584 ( -3.002 1.805 4.207) 5.474 13.966 ( 6.113 2.290 -3.052) 7.206 ======================= Grid point 110 (80/126) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.562 0.082 -5.563) 5.592 1.429 ( 1.339 -3.284 -1.530) 3.862 1.549 ( -1.769 -5.979 0.635) 6.267 2.443 ( -2.779 0.540 -11.392) 11.739 2.971 ( 3.174 -3.263 -7.775) 9.010 3.742 ( -0.680 -5.291 -12.223) 13.336 4.340 ( 0.789 4.978 6.524) 8.244 4.704 ( -1.350 0.187 6.120) 6.270 5.558 ( 0.121 -2.889 3.805) 4.779 6.599 ( 0.898 3.446 -2.710) 4.475 7.060 ( 0.235 -3.004 -5.767) 6.506 7.219 ( -0.840 1.512 6.014) 6.258 8.094 ( 1.153 -3.759 4.627) 6.072 9.045 ( -0.760 2.150 -3.704) 4.350 10.013 ( -0.011 0.269 9.306) 9.310 12.068 ( -0.288 9.646 -8.463) 12.836 12.669 ( -3.189 -4.531 -0.188) 5.544 12.849 ( 3.731 -1.880 -1.490) 4.436 13.380 ( -0.018 2.701 -3.483) 4.408 13.733 ( -1.798 -1.041 -5.750) 6.114 13.900 ( 1.395 3.041 8.439) 9.078 ======================= Grid point 111 (81/126) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 1.152 1.016 -8.040) 8.186 1.260 ( -4.990 -6.586 -3.682) 9.046 1.483 ( 4.125 -3.465 0.452) 5.407 2.453 ( -0.012 3.298 -14.761) 15.125 2.954 ( 2.274 -5.692 -15.120) 16.316 3.563 ( 1.826 -8.568 -17.008) 19.131 4.404 ( -6.292 6.825 9.286) 13.130 4.709 ( 0.449 1.116 8.632) 8.716 5.535 ( 4.538 -4.594 6.899) 9.449 6.672 ( 0.977 1.201 -5.149) 5.377 7.061 ( 0.030 2.085 -0.727) 2.208 7.168 ( -2.976 -1.144 3.521) 4.750 8.057 ( 2.617 -3.986 7.529) 8.912 9.083 ( 0.190 1.597 -4.259) 4.553 10.033 ( -1.337 2.478 11.096) 11.448 12.254 ( -2.474 9.113 -10.404) 14.050 12.545 ( -0.926 -2.343 -1.198) 2.789 12.854 ( 3.037 -3.960 -2.593) 5.624 13.436 ( 2.481 -0.138 -3.968) 4.682 13.618 ( -1.249 -3.895 -2.799) 4.957 14.012 ( -4.221 7.927 5.799) 10.691 ======================= Grid point 112 (82/126) ======================= q-point: (-0.47 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -1.425 -1.192 -7.979) 8.193 1.245 ( 5.701 4.436 -3.250) 7.921 1.503 ( 4.723 -3.550 0.301) 5.916 2.513 ( -0.830 0.393 -14.440) 14.469 2.874 ( 2.819 -2.880 -17.690) 18.143 3.584 ( 9.056 -1.486 -16.278) 18.687 4.393 ( -7.053 5.786 11.304) 14.527 4.726 ( -0.229 -0.186 7.424) 7.430 5.536 ( 4.512 -4.471 6.776) 9.288 6.666 ( -2.088 -0.760 -3.949) 4.531 7.034 ( -1.988 0.275 -0.869) 2.187 7.202 ( 1.688 2.617 3.318) 4.551 8.037 ( 2.823 -2.654 7.222) 8.196 9.092 ( -0.866 -0.320 -4.776) 4.865 10.035 ( -2.451 1.400 11.353) 11.699 12.252 ( -8.657 2.329 -9.788) 13.273 12.581 ( 4.336 1.413 -1.732) 4.878 12.819 ( 1.309 -3.369 -2.888) 4.626 13.425 ( -0.137 -1.922 -3.040) 3.599 13.650 ( 6.062 0.441 -3.160) 6.850 13.994 ( -9.456 4.443 5.480) 11.798 ======================= Grid point 116 (83/126) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -2.162 1.668 0.547) 2.785 1.254 ( -2.569 3.025 -0.676) 4.025 1.491 ( 3.331 -4.351 0.166) 5.482 2.653 ( -7.603 5.734 -0.932) 9.568 2.873 ( 0.043 6.267 5.566) 8.382 3.539 ( -3.178 1.832 7.395) 8.255 4.142 ( 4.069 -8.269 -2.882) 9.656 4.522 ( 7.161 -4.959 -0.810) 8.748 5.885 ( -2.628 2.905 -2.034) 4.414 6.572 ( -0.182 -0.658 1.126) 1.317 7.005 ( 3.866 -0.125 3.206) 5.024 7.084 ( -1.985 -1.901 -1.224) 3.008 8.283 ( 0.094 0.131 -3.351) 3.355 9.151 ( -4.855 5.850 1.094) 7.680 10.100 ( 3.247 -4.144 -5.662) 7.731 11.937 ( -0.440 0.822 5.336) 5.417 12.521 ( 1.186 -1.673 0.917) 2.246 12.889 ( 0.222 0.942 1.686) 1.944 13.441 ( 1.610 -1.182 -0.504) 2.060 13.625 ( -3.485 -1.658 2.333) 4.510 13.866 ( 2.407 1.540 -3.423) 4.459 ======================= Grid point 119 (84/126) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.439 1.090 -16.116) 16.159 1.045 ( 1.070 -11.197 -9.353) 14.629 1.284 ( -0.612 -7.437 -6.940) 10.191 2.236 ( -1.244 4.023 -15.129) 15.704 2.412 ( 2.035 -7.446 -17.546) 19.169 2.751 ( -0.631 -16.559 -25.227) 30.183 4.815 ( -0.583 7.923 8.216) 11.429 4.900 ( 0.622 0.276 8.408) 8.435 5.594 ( -0.101 -1.965 9.602) 9.802 6.589 ( -0.040 1.538 -6.294) 6.479 7.134 ( 0.553 4.886 1.610) 5.174 7.250 ( -0.739 -4.913 4.912) 6.987 8.157 ( 0.289 1.298 8.671) 8.772 9.046 ( -0.003 1.825 -3.741) 4.162 10.368 ( -0.021 4.614 12.432) 13.260 12.234 ( -0.016 11.539 -14.612) 18.619 12.462 ( -0.235 -3.560 -3.150) 4.759 12.665 ( 0.154 -5.673 -1.610) 5.900 13.323 ( -0.289 -0.605 -3.652) 3.713 13.441 ( 0.209 -8.700 -1.826) 8.892 14.327 ( 0.123 7.213 4.117) 8.306 ======================= Grid point 123 (85/126) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 1.277 1.819 -1.779) 2.847 1.325 ( 3.261 -0.534 0.903) 3.426 1.400 ( -4.180 -5.205 -0.450) 6.691 2.732 ( 2.115 6.575 -0.215) 6.910 2.981 ( 3.499 -1.658 3.204) 5.026 3.579 ( 2.097 0.547 -8.288) 8.567 4.014 ( -3.981 -3.207 -1.011) 5.211 4.445 ( -2.077 -7.527 4.216) 8.874 5.918 ( 0.306 3.290 0.050) 3.304 6.555 ( -0.563 2.472 -0.380) 2.564 6.988 ( -0.251 -4.658 -1.044) 4.780 7.090 ( 0.851 -0.797 0.163) 1.177 8.269 ( -1.217 0.769 0.506) 1.525 9.262 ( 4.278 8.510 1.254) 9.607 10.007 ( -4.445 -4.289 1.036) 6.263 11.959 ( 1.464 1.301 -1.412) 2.415 12.508 ( 0.251 -4.021 0.160) 4.032 12.902 ( 0.454 -0.132 -0.725) 0.866 13.402 ( -2.114 -3.359 -1.083) 4.114 13.606 ( 0.292 2.105 -0.613) 2.212 13.900 ( 0.772 1.736 1.806) 2.621 ======================= Grid point 124 (86/126) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.835 -0.166 -0.444) 0.960 1.286 ( 0.767 1.576 -1.860) 2.555 1.338 ( 1.867 -2.989 0.434) 3.551 2.785 ( -2.542 1.267 -8.331) 8.802 3.007 ( -0.801 -0.100 10.666) 10.697 3.644 ( 3.443 -0.334 -5.026) 6.101 3.920 ( -0.598 -0.213 -4.686) 4.729 4.339 ( 2.907 -3.505 7.206) 8.524 5.949 ( -1.429 1.283 -1.676) 2.549 6.608 ( -0.833 1.475 0.539) 1.778 6.920 ( 2.748 -2.992 1.785) 4.437 7.080 ( 0.280 -0.177 -0.176) 0.375 8.269 ( -0.490 0.788 -1.141) 1.471 9.438 ( -6.075 4.684 1.551) 7.827 9.879 ( 3.336 -2.190 -1.797) 4.376 11.988 ( 0.421 -0.749 0.607) 1.052 12.456 ( 1.553 -1.893 0.307) 2.468 12.908 ( 0.018 -0.150 0.084) 0.173 13.346 ( 2.289 -0.986 0.188) 2.500 13.616 ( 0.269 -0.579 0.037) 0.639 13.948 ( -2.677 2.251 -0.477) 3.529 ======================= Grid point 125 (87/126) ======================= q-point: (-0.26 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -1.929 -1.259 -0.595) 2.379 1.309 ( 0.875 -3.037 0.549) 3.208 1.415 ( 5.775 3.894 -0.207) 6.968 2.712 ( -7.636 0.905 -5.564) 9.491 2.937 ( -0.469 -5.141 3.141) 6.043 3.613 ( -0.346 -4.217 -4.996) 6.547 4.055 ( 7.120 4.770 1.798) 8.757 4.416 ( 5.492 2.524 1.708) 6.280 5.914 ( -3.433 -0.232 -0.182) 3.445 6.573 ( -1.558 -0.170 1.350) 2.069 6.962 ( 2.429 0.182 -2.776) 3.693 7.114 ( 3.057 -0.553 1.715) 3.548 8.273 ( -0.688 0.715 1.303) 1.638 9.237 ( -9.514 -3.071 -1.395) 10.095 10.026 ( 4.996 3.621 2.923) 6.828 11.950 ( -1.696 -1.114 -2.422) 3.160 12.504 ( 3.975 0.443 -0.790) 4.077 12.894 ( -0.497 -0.682 -0.889) 1.225 13.425 ( 3.899 -0.084 2.353) 4.554 13.632 ( 1.313 1.625 -0.379) 2.123 13.865 ( -4.944 -1.056 -0.461) 5.077 ======================= Grid point 138 (88/126) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.649 5.947 -0.000) 5.982 1.214 ( 4.112 11.465 -0.000) 12.180 1.564 ( -0.945 5.474 -0.000) 5.555 2.257 ( -5.075 11.004 -0.000) 12.118 2.714 ( -0.393 15.238 -0.000) 15.243 2.869 ( 0.822 22.396 -0.000) 22.411 4.438 ( 3.562 -12.097 0.000) 12.610 4.934 ( -4.076 -4.781 0.000) 6.283 5.784 ( 2.171 -1.219 0.000) 2.490 6.527 ( -0.622 6.279 -0.000) 6.310 6.797 ( -0.602 -7.368 0.000) 7.392 7.523 ( 2.680 -0.765 0.000) 2.787 8.241 ( -0.810 -0.186 0.000) 0.831 8.961 ( -0.969 0.881 -0.000) 1.309 10.352 ( 0.954 -11.719 0.000) 11.758 11.657 ( -0.834 4.510 -0.000) 4.587 12.664 ( -1.456 7.422 -0.000) 7.563 12.872 ( 0.771 2.089 -0.000) 2.227 13.226 ( 2.634 -2.978 0.000) 3.976 13.481 ( -0.839 2.116 -0.000) 2.276 14.263 ( -0.990 -5.260 0.000) 5.352 ======================= Grid point 139 (89/126) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 1.898 1.336 -0.000) 2.321 1.418 ( -0.463 5.733 -0.000) 5.752 1.589 ( -2.302 -0.524 0.000) 2.361 2.413 ( -0.815 8.801 -0.000) 8.839 3.044 ( 7.498 7.698 -0.000) 10.746 3.242 ( -4.135 15.881 -0.000) 16.410 4.349 ( 4.746 -4.810 0.000) 6.757 4.661 ( -11.814 -4.076 0.000) 12.497 5.794 ( 3.414 -4.393 0.000) 5.563 6.649 ( -0.519 5.794 -0.000) 5.817 6.751 ( 2.702 0.966 -0.000) 2.869 7.434 ( -5.794 -2.648 0.000) 6.371 8.255 ( 3.927 -3.550 0.000) 5.294 8.980 ( 0.992 2.022 -0.000) 2.252 10.140 ( 1.288 -11.331 0.000) 11.404 11.790 ( 1.142 8.289 -0.000) 8.367 12.675 ( -4.962 0.667 -0.000) 5.006 12.910 ( -1.350 3.239 -0.000) 3.509 13.332 ( 8.362 1.879 -0.000) 8.571 13.548 ( 1.033 3.016 -0.000) 3.188 14.053 ( -7.046 -6.710 0.000) 9.730 ======================= Grid point 140 (90/126) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.359 0.453 -0.000) 0.578 1.446 ( -5.686 -4.252 0.000) 7.100 1.484 ( -2.563 4.491 -0.000) 5.171 2.567 ( 0.781 6.280 -0.000) 6.329 3.247 ( 2.611 2.134 -0.000) 3.372 3.374 ( -3.341 8.150 -0.000) 8.808 4.250 ( -10.725 -5.334 0.000) 11.978 4.485 ( 1.520 1.638 -0.000) 2.235 5.766 ( 3.616 -4.643 0.000) 5.885 6.726 ( -2.489 4.778 -0.000) 5.387 6.885 ( 3.775 4.273 -0.000) 5.702 7.242 ( -5.430 -4.554 0.000) 7.086 8.222 ( 1.729 -5.024 0.000) 5.313 9.124 ( 6.846 4.694 -0.000) 8.301 9.934 ( -0.601 -10.311 0.000) 10.328 12.005 ( 0.659 9.577 -0.000) 9.600 12.576 ( -3.356 -0.213 -0.000) 3.363 12.945 ( -1.912 3.141 -0.000) 3.677 13.551 ( 4.802 3.889 -0.000) 6.180 13.618 ( 0.626 0.934 -0.000) 1.124 13.763 ( -5.611 -5.929 0.000) 8.163 ======================= Grid point 141 (91/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.655 1.193 -0.000) 1.361 1.282 ( -2.057 -1.143 0.000) 2.353 1.512 ( -3.555 4.314 -0.000) 5.590 2.675 ( -0.919 4.211 -0.000) 4.311 3.305 ( 0.262 2.981 -0.000) 2.992 3.548 ( 3.227 8.676 -0.000) 9.257 3.874 ( -14.707 -4.270 0.000) 15.314 4.568 ( 3.420 0.224 0.000) 3.427 5.763 ( 4.155 -3.718 0.000) 5.575 6.699 ( -5.683 -0.206 -0.000) 5.687 7.052 ( 3.187 4.010 -0.000) 5.122 7.077 ( -2.607 -1.435 0.000) 2.976 8.157 ( 1.929 -4.032 0.000) 4.469 9.395 ( 8.352 2.929 -0.000) 8.851 9.706 ( -1.736 -7.287 0.000) 7.491 12.129 ( -3.812 4.801 -0.000) 6.131 12.577 ( -0.254 3.599 -0.000) 3.608 12.951 ( -2.245 1.424 -0.000) 2.659 13.464 ( -7.341 -1.000 0.000) 7.409 13.633 ( -0.440 0.263 -0.000) 0.512 13.788 ( 6.124 -0.159 0.000) 6.127 ======================= Grid point 143 (92/126) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -2.615 -0.069 -0.000) 2.616 1.379 ( 3.880 3.697 -0.000) 5.359 1.511 ( -4.282 3.906 -0.000) 5.796 2.715 ( -1.485 2.073 -0.000) 2.550 3.254 ( -6.089 -8.107 0.000) 10.140 3.572 ( -9.934 5.753 -0.000) 11.479 3.852 ( 4.683 8.548 -0.000) 9.747 4.646 ( 2.697 2.602 -0.000) 3.748 5.764 ( 3.692 -4.317 0.000) 5.681 6.557 ( -2.384 -2.339 0.000) 3.340 7.009 ( -4.954 -0.273 -0.000) 4.961 7.199 ( 1.773 5.758 -0.000) 6.025 8.170 ( 5.401 -2.012 0.000) 5.763 9.307 ( -5.647 -7.682 0.000) 9.534 9.816 ( 11.201 2.341 -0.000) 11.443 12.043 ( -8.227 -0.801 0.000) 8.266 12.672 ( 0.163 5.678 -0.000) 5.680 12.913 ( -1.873 -1.011 0.000) 2.129 13.369 ( -3.602 0.606 -0.000) 3.652 13.563 ( -2.098 -3.134 0.000) 3.771 13.930 ( 5.136 3.401 -0.000) 6.160 ======================= Grid point 144 (93/126) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -1.746 0.071 -0.000) 1.747 1.366 ( -7.765 0.955 -0.000) 7.823 1.581 ( 1.107 2.822 -0.000) 3.031 2.610 ( -7.352 -6.587 0.000) 9.871 2.947 ( -9.362 -1.591 0.000) 9.496 3.359 ( -18.522 -2.284 0.000) 18.662 4.124 ( 8.521 6.093 -0.000) 10.475 4.814 ( 4.520 5.212 -0.000) 6.899 5.750 ( 3.098 -3.154 0.000) 4.421 6.564 ( 1.772 1.979 -0.000) 2.656 6.831 ( -5.726 -4.413 0.000) 7.229 7.372 ( 1.089 8.060 -0.000) 8.133 8.246 ( 4.948 -2.673 0.000) 5.624 9.065 ( -4.427 -4.632 0.000) 6.407 10.087 ( 12.169 1.000 -0.000) 12.210 11.824 ( -8.158 -2.603 0.000) 8.563 12.779 ( -4.485 5.244 -0.000) 6.900 12.852 ( 0.131 -0.441 0.000) 0.460 13.254 ( -1.635 -5.255 0.000) 5.504 13.510 ( -1.577 0.962 -0.000) 1.847 14.119 ( 5.501 3.752 -0.000) 6.659 ======================= Grid point 148 (94/126) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.419 1.886 -2.515) 3.172 1.476 ( 1.182 0.726 -0.434) 1.453 1.612 ( -0.434 -2.218 1.640) 2.792 2.582 ( -3.651 6.294 -8.226) 10.982 3.041 ( 0.828 2.784 -0.675) 2.982 3.725 ( -2.857 11.467 5.022) 12.840 4.183 ( 6.369 -1.938 3.833) 7.681 4.725 ( -3.590 -4.131 -1.223) 5.607 5.620 ( 0.715 -4.954 -1.097) 5.125 6.582 ( 3.156 1.796 -2.259) 4.276 6.985 ( -2.074 7.137 5.317) 9.138 7.327 ( 0.767 -6.364 -5.398) 8.381 8.125 ( 0.728 -5.050 1.494) 5.316 9.048 ( -2.370 3.715 -2.244) 4.945 9.942 ( 1.133 -7.195 4.321) 8.469 11.968 ( -0.585 10.276 -2.388) 10.566 12.749 ( -4.609 -3.209 0.193) 5.620 12.893 ( 4.374 0.030 -1.449) 4.608 13.337 ( 0.701 7.316 -1.809) 7.569 13.622 ( 1.507 3.141 4.883) 5.999 13.974 ( -1.848 -6.578 -3.080) 7.494 ======================= Grid point 149 (95/126) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.124 1.958 -3.378) 3.907 1.430 ( -4.331 -5.137 -1.794) 6.955 1.531 ( 1.823 -1.863 0.672) 2.692 2.638 ( -2.661 5.877 -11.481) 13.170 3.152 ( 3.684 3.296 -4.701) 6.822 3.781 ( -6.128 4.303 3.763) 8.380 4.206 ( -2.039 -2.415 1.707) 3.592 4.585 ( -2.999 -0.538 2.247) 3.786 5.564 ( 5.284 -6.457 1.776) 8.530 6.719 ( 3.710 3.763 -4.675) 7.056 7.032 ( -3.185 2.061 4.326) 5.754 7.185 ( -1.593 -4.835 -2.546) 5.692 8.056 ( 3.369 -6.131 2.938) 7.588 9.115 ( 1.104 4.074 -3.613) 5.556 9.847 ( -0.203 -3.433 7.047) 7.841 12.192 ( -0.793 11.410 -4.479) 12.283 12.605 ( -2.701 -2.511 -0.104) 3.690 12.953 ( 2.724 -1.165 -1.640) 3.386 13.488 ( 3.016 2.387 -3.494) 5.196 13.721 ( -1.467 2.786 4.000) 5.091 13.783 ( -4.467 -1.122 -0.871) 4.687 ======================= Grid point 150 (96/126) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.117 1.579 -2.912) 3.314 1.261 ( -1.512 -1.940 -2.677) 3.635 1.556 ( 2.694 -1.273 -0.350) 3.000 2.710 ( -2.025 5.258 -11.553) 12.853 3.250 ( -0.310 -0.089 -10.935) 10.940 3.747 ( -0.896 2.720 -1.076) 3.059 4.081 ( -7.709 3.215 5.491) 9.995 4.573 ( 1.330 -0.039 7.060) 7.185 5.563 ( 6.938 -6.460 2.469) 9.796 6.764 ( -4.140 -1.984 -3.639) 5.858 7.019 ( 2.374 1.657 1.143) 3.112 7.132 ( -0.344 1.140 0.247) 1.216 8.009 ( 4.000 -5.631 3.550) 7.766 9.213 ( 2.585 0.149 -6.541) 7.035 9.794 ( -1.717 0.514 9.899) 10.060 12.304 ( -6.042 5.611 -4.040) 9.182 12.586 ( 2.183 1.015 -1.063) 2.632 12.951 ( 0.082 -2.359 -3.045) 3.853 13.517 ( -1.091 -1.924 -1.953) 2.951 13.654 ( 2.360 0.270 1.109) 2.621 13.821 ( -5.650 5.818 1.277) 8.210 ======================= Grid point 151 (97/126) ======================= q-point: (-0.62 -0.18 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -2.424 0.066 -3.825) 4.528 1.373 ( 4.603 4.136 -0.046) 6.189 1.579 ( 2.043 -1.059 -0.067) 2.302 2.726 ( -3.770 0.920 -10.619) 11.306 3.129 ( -3.138 -4.535 -7.539) 9.341 3.855 ( -1.933 5.384 -4.112) 7.045 4.057 ( -3.517 5.736 10.147) 12.175 4.641 ( 4.150 1.297 3.475) 5.567 5.567 ( 5.724 -5.432 1.173) 7.978 6.611 ( -5.299 -0.121 -0.298) 5.308 7.112 ( -0.815 0.167 1.008) 1.307 7.175 ( 3.517 2.220 -2.941) 5.093 8.020 ( 5.700 -2.338 3.225) 6.954 9.181 ( -1.862 -3.634 -5.719) 7.027 9.820 ( 2.164 1.639 8.589) 9.007 12.196 ( -10.241 0.482 -4.083) 11.035 12.690 ( 4.470 1.863 -0.373) 4.857 12.875 ( -1.038 -2.488 -2.216) 3.490 13.462 ( -2.869 -0.584 -3.603) 4.643 13.681 ( -6.202 2.533 7.111) 9.769 13.846 ( 4.529 1.549 -3.459) 5.906 ======================= Grid point 157 (98/126) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.235 0.227 -8.873) 8.879 1.329 ( 1.451 -6.656 -2.414) 7.227 1.429 ( -1.696 -5.216 0.408) 5.500 2.485 ( -2.514 4.141 -17.645) 18.297 2.890 ( 3.349 -4.643 -14.839) 15.905 3.555 ( -0.960 -12.436 -20.355) 23.872 4.471 ( 0.751 7.453 9.402) 12.021 4.705 ( -0.873 -0.234 10.102) 10.142 5.485 ( -0.054 -4.347 7.565) 8.725 6.658 ( 0.148 2.094 -3.987) 4.506 7.046 ( 0.911 1.800 -1.824) 2.720 7.220 ( -1.140 -1.564 4.912) 5.279 8.018 ( 0.797 -3.451 7.490) 8.285 9.085 ( -0.284 1.780 -4.201) 4.571 10.050 ( -0.094 3.301 11.061) 11.543 12.275 ( 0.108 10.198 -10.354) 14.534 12.583 ( -1.757 -3.826 -1.238) 4.389 12.795 ( 1.643 -3.048 -2.892) 4.512 13.406 ( 0.254 0.294 -3.961) 3.980 13.646 ( -0.957 -6.588 -3.264) 7.415 14.050 ( 0.615 9.823 5.792) 11.420 ======================= Grid point 158 (99/126) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 1.323 -2.613 -4.528) 5.392 1.161 ( 0.705 0.141 -8.942) 8.971 1.405 ( 4.322 -3.841 0.258) 5.788 2.556 ( -3.207 6.164 -19.710) 20.899 2.830 ( 1.454 -5.423 -20.946) 21.686 3.386 ( 9.397 -8.331 -22.785) 26.017 4.537 ( -6.635 5.950 11.954) 14.910 4.717 ( 1.155 -0.452 10.433) 10.506 5.440 ( 4.372 -4.294 9.588) 11.379 6.685 ( -0.290 0.335 -4.207) 4.231 7.102 ( -3.105 0.525 1.968) 3.714 7.157 ( 1.768 0.885 2.402) 3.111 7.988 ( 1.951 -2.492 9.293) 9.817 9.107 ( -0.622 0.764 -3.755) 3.882 10.096 ( -3.063 3.135 11.189) 12.017 12.404 ( -5.449 4.810 -8.817) 11.426 12.513 ( 1.852 -0.459 -2.252) 2.952 12.783 ( 1.959 -2.585 -5.008) 5.967 13.422 ( 0.466 -1.188 -4.264) 4.451 13.536 ( 4.471 -3.482 -2.562) 6.219 14.167 ( -6.724 6.397 4.603) 10.360 ======================= Grid point 166 (100/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -0.000 -0.000 -13.787) 13.787 0.895 ( -0.000 -0.000 -13.787) 13.787 1.184 ( -0.000 -0.000 -15.059) 15.059 2.332 ( -0.000 -0.000 -18.794) 18.794 2.332 ( -0.000 -0.000 -18.794) 18.794 2.523 ( -0.000 -0.000 -24.336) 24.336 4.901 ( 0.000 0.000 8.813) 8.813 4.901 ( 0.000 0.000 8.813) 8.813 5.572 ( 0.000 0.000 11.741) 11.741 6.609 ( -0.000 -0.000 -5.965) 5.965 7.186 ( 0.000 0.000 2.600) 2.600 7.186 ( 0.000 0.000 2.600) 2.600 8.179 ( 0.000 0.000 11.603) 11.603 9.069 ( -0.000 -0.000 -3.422) 3.422 10.426 ( 0.000 0.000 13.109) 13.109 12.423 ( -0.000 -0.000 -3.589) 3.589 12.423 ( -0.000 -0.000 -3.589) 3.589 12.557 ( -0.000 -0.000 -11.717) 11.717 13.317 ( -0.000 -0.000 -3.946) 3.946 13.317 ( -0.000 -0.000 -3.946) 3.946 14.412 ( 0.000 0.000 4.112) 4.112 ======================= Grid point 170 (101/126) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.709 1.104 -1.257) 1.817 1.304 ( -1.305 -1.131 -0.072) 1.729 1.329 ( -1.407 -1.687 -0.410) 2.234 2.799 ( 0.939 0.253 -8.770) 8.824 2.986 ( 3.379 1.746 10.391) 11.066 3.610 ( -0.232 2.228 -7.649) 7.970 3.955 ( -2.794 -2.693 -2.309) 4.515 4.332 ( -2.299 -3.001 6.852) 7.826 5.955 ( 0.785 0.609 -1.039) 1.437 6.605 ( 1.213 1.860 0.219) 2.231 6.909 ( -1.777 -2.174 0.680) 2.889 7.082 ( -0.542 -0.294 0.157) 0.636 8.276 ( -0.236 -0.000 -0.398) 0.463 9.421 ( 7.108 5.914 -0.178) 9.248 9.908 ( -5.538 -4.546 1.120) 7.252 11.975 ( 0.879 0.545 -0.722) 1.261 12.451 ( -1.179 -1.383 -0.167) 1.825 12.904 ( 0.433 0.229 -0.351) 0.603 13.351 ( -2.538 -1.458 0.629) 2.993 13.615 ( -0.325 -0.328 -0.069) 0.467 13.950 ( 2.466 1.907 -0.224) 3.125 ======================= Grid point 184 (102/126) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.629 2.196 -0.000) 2.284 1.399 ( 1.846 6.756 -0.000) 7.004 1.612 ( 0.176 0.239 -0.000) 0.297 2.480 ( -5.396 10.615 -0.000) 11.908 2.947 ( 2.000 7.679 -0.000) 7.935 3.311 ( -2.680 19.958 -0.000) 20.137 4.243 ( 5.643 -6.930 0.000) 8.937 4.832 ( -4.195 -4.991 0.000) 6.520 5.734 ( 1.755 -3.753 0.000) 4.143 6.619 ( 2.992 -0.229 0.000) 3.000 6.754 ( -2.750 6.037 -0.000) 6.634 7.482 ( 1.812 -3.428 0.000) 3.878 8.207 ( -0.081 -3.277 0.000) 3.278 8.996 ( -2.214 2.756 -0.000) 3.535 10.110 ( 1.405 -11.771 0.000) 11.855 11.787 ( -0.885 8.401 -0.000) 8.448 12.767 ( -3.875 1.950 -0.000) 4.338 12.906 ( 2.538 0.988 -0.000) 2.723 13.212 ( 2.132 3.220 -0.000) 3.862 13.530 ( 0.923 2.251 -0.000) 2.433 14.144 ( -1.615 -6.438 0.000) 6.638 ======================= Grid point 185 (103/126) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.633 1.636 -0.000) 1.754 1.499 ( 0.126 2.155 -0.000) 2.158 1.551 ( -3.617 -3.079 0.000) 4.750 2.592 ( -3.353 8.890 -0.000) 9.501 3.135 ( 6.183 2.832 -0.000) 6.801 3.516 ( -8.000 11.014 -0.000) 13.613 4.277 ( 4.994 -3.195 0.000) 5.929 4.601 ( -9.473 -1.867 0.000) 9.655 5.687 ( 3.902 -6.164 0.000) 7.295 6.710 ( 4.348 2.499 -0.000) 5.015 6.867 ( -2.265 7.274 -0.000) 7.618 7.343 ( -4.122 -6.091 0.000) 7.355 8.161 ( 3.686 -5.783 0.000) 6.858 9.048 ( 0.880 4.743 -0.000) 4.824 9.924 ( 1.207 -9.673 0.000) 9.748 11.992 ( 0.458 11.466 -0.000) 11.476 12.653 ( -4.308 -2.154 0.000) 4.817 12.964 ( 0.682 1.559 -0.000) 1.702 13.427 ( 5.566 6.962 -0.000) 8.913 13.590 ( 1.230 1.488 -0.000) 1.931 13.916 ( -6.877 -6.616 0.000) 9.543 ======================= Grid point 186 (104/126) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.459 1.682 -0.000) 1.743 1.356 ( -4.550 -4.270 0.000) 6.240 1.552 ( -0.186 2.052 -0.000) 2.061 2.702 ( -2.172 7.014 -0.000) 7.343 3.305 ( 2.299 3.820 -0.000) 4.458 3.534 ( -4.181 7.862 -0.000) 8.904 4.138 ( -9.795 -5.301 0.000) 11.137 4.507 ( 1.353 0.042 0.000) 1.354 5.664 ( 5.591 -5.488 0.000) 7.834 6.821 ( -5.237 3.779 -0.000) 6.458 6.948 ( 5.274 1.333 -0.000) 5.440 7.147 ( -3.559 -3.276 0.000) 4.837 8.107 ( 3.329 -6.333 0.000) 7.154 9.235 ( 6.227 5.524 -0.000) 8.325 9.749 ( -1.675 -7.347 0.000) 7.535 12.196 ( -2.794 8.768 -0.000) 9.203 12.578 ( -0.294 0.520 -0.000) 0.597 12.992 ( -1.035 1.181 -0.000) 1.570 13.573 ( -0.338 -1.456 0.000) 1.494 13.665 ( -1.741 -3.398 0.000) 3.818 13.691 ( -0.737 5.970 -0.000) 6.015 ======================= Grid point 188 (105/126) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -3.229 0.094 -0.000) 3.230 1.298 ( 3.434 2.742 -0.000) 4.395 1.576 ( -1.436 1.791 -0.000) 2.296 2.763 ( -3.334 4.430 -0.000) 5.545 3.318 ( -2.473 -2.713 0.000) 3.671 3.746 ( 1.646 9.971 -0.000) 10.106 3.837 ( -10.578 1.760 -0.000) 10.724 4.571 ( 4.570 0.411 -0.000) 4.588 5.673 ( 5.437 -5.254 0.000) 7.561 6.654 ( -6.781 -3.271 0.000) 7.529 7.087 ( -2.108 1.300 -0.000) 2.477 7.131 ( 4.403 4.228 -0.000) 6.105 8.068 ( 4.701 -4.616 0.000) 6.588 9.371 ( 0.534 -5.245 0.000) 5.272 9.655 ( 3.316 2.115 -0.000) 3.933 12.203 ( -7.458 2.566 -0.000) 7.887 12.645 ( 2.228 2.940 -0.000) 3.688 12.952 ( -2.236 -1.587 0.000) 2.742 13.480 ( -5.539 2.604 -0.000) 6.120 13.601 ( -1.973 -2.521 0.000) 3.201 13.826 ( 4.258 3.079 -0.000) 5.255 ======================= Grid point 190 (106/126) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -2.422 0.117 -0.000) 2.424 1.441 ( 1.103 2.448 -0.000) 2.685 1.575 ( -1.183 2.251 -0.000) 2.543 2.735 ( -5.447 -0.421 -0.000) 5.463 3.095 ( -5.764 -6.288 0.000) 8.530 3.669 ( -12.540 2.566 -0.000) 12.800 4.008 ( 3.651 7.015 -0.000) 7.908 4.719 ( 5.024 3.742 -0.000) 6.264 5.672 ( 4.664 -4.087 0.000) 6.201 6.545 ( -1.048 1.382 -0.000) 1.734 6.982 ( -7.505 -2.230 0.000) 7.829 7.319 ( 4.116 5.310 -0.000) 6.719 8.125 ( 6.756 -2.045 0.000) 7.058 9.166 ( -5.171 -5.943 0.000) 7.878 9.860 ( 9.731 1.933 -0.000) 9.921 12.016 ( -10.599 -1.528 0.000) 10.709 12.778 ( 3.488 4.078 -0.000) 5.367 12.869 ( -1.496 -2.522 0.000) 2.932 13.366 ( -8.960 -0.821 0.000) 8.998 13.537 ( -0.852 0.617 -0.000) 1.052 13.998 ( 6.325 2.542 -0.000) 6.816 ======================= Grid point 195 (107/126) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.341 2.427 -3.743) 4.474 1.448 ( 2.883 -3.240 -0.531) 4.370 1.536 ( -2.703 -5.186 0.607) 5.879 2.705 ( -3.014 6.507 -13.901) 15.642 3.091 ( 1.258 2.670 -3.912) 4.900 3.882 ( -2.744 3.275 -1.441) 4.509 4.171 ( 4.718 1.419 8.298) 9.651 4.642 ( -1.654 -4.276 0.422) 4.604 5.503 ( -0.084 -6.648 1.863) 6.905 6.643 ( 3.085 3.916 -1.612) 5.239 7.092 ( -2.182 2.441 2.847) 4.338 7.200 ( 0.198 -4.999 -4.088) 6.461 8.007 ( 1.104 -6.331 3.813) 7.473 9.124 ( -1.793 3.333 -3.903) 5.437 9.843 ( 0.637 -2.195 7.247) 7.599 12.199 ( -0.065 11.983 -4.612) 12.840 12.672 ( -3.269 -3.932 -0.114) 5.115 12.883 ( 3.177 -0.956 -1.698) 3.726 13.456 ( 0.344 3.301 -4.431) 5.536 13.723 ( 1.141 6.065 7.188) 9.474 13.848 ( -1.534 -4.267 -3.350) 5.637 ======================= Grid point 196 (108/126) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.351 0.329 -3.303) 3.338 1.318 ( -3.279 -4.587 -2.225) 6.062 1.475 ( 4.773 -3.765 0.259) 6.084 2.778 ( -4.516 8.068 -16.488) 18.903 3.213 ( 3.593 2.063 -10.550) 11.334 3.798 ( -3.552 -1.927 -4.997) 6.426 4.212 ( -4.739 3.095 7.975) 9.780 4.557 ( 0.426 -2.354 6.071) 6.525 5.420 ( 6.363 -7.635 4.492) 10.907 6.765 ( 2.770 0.177 -4.354) 5.164 7.039 ( -2.923 0.393 3.392) 4.494 7.137 ( -0.607 -0.768 -0.684) 1.194 7.930 ( 3.505 -5.930 4.850) 8.425 9.172 ( 1.237 1.300 -4.379) 4.733 9.837 ( -2.079 2.299 8.254) 8.817 12.403 ( -3.088 8.562 -4.735) 10.260 12.563 ( -0.497 -1.487 -0.638) 1.692 12.917 ( 2.935 -1.857 -3.349) 4.825 13.507 ( 1.369 -0.027 -3.071) 3.363 13.647 ( -1.338 -4.636 0.192) 4.829 13.929 ( -4.062 9.220 2.394) 10.355 ======================= Grid point 197 (109/126) ======================= q-point: (-0.57 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.163 -0.160 -3.703) 3.710 1.291 ( 2.106 2.972 -1.293) 3.865 1.501 ( 5.348 -3.919 -0.062) 6.631 2.822 ( -5.797 5.106 -15.331) 17.168 3.189 ( -2.450 -4.638 -12.935) 13.958 3.822 ( 3.592 3.795 -6.953) 8.697 4.176 ( -6.871 5.212 9.104) 12.540 4.558 ( 3.787 -1.028 8.504) 9.366 5.429 ( 7.824 -6.180 3.871) 10.695 6.715 ( -3.821 -1.705 -1.154) 4.341 7.060 ( 2.091 1.618 -1.689) 3.137 7.157 ( 0.977 1.046 1.382) 1.990 7.913 ( 4.772 -3.435 4.921) 7.668 9.193 ( 0.494 -1.631 -5.017) 5.299 9.832 ( -2.980 2.346 8.710) 9.500 12.386 ( -8.076 2.661 -4.010) 9.401 12.607 ( 3.551 0.824 -0.895) 3.753 12.892 ( -0.589 -2.880 -3.887) 4.873 13.487 ( -0.420 -0.814 -3.081) 3.214 13.670 ( 5.181 0.865 1.212) 5.391 13.924 ( -9.243 3.976 1.492) 10.172 ======================= Grid point 204 (110/126) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.397 -0.740 -7.786) 7.831 1.174 ( -0.316 -7.674 -4.267) 8.787 1.358 ( -0.093 -1.781 -1.485) 2.320 2.617 ( -1.563 8.567 -22.538) 24.162 2.797 ( 2.021 -4.009 -20.582) 21.066 3.278 ( -0.470 -13.845 -26.695) 30.076 4.618 ( 0.479 6.325 11.732) 13.337 4.696 ( -0.471 -0.519 12.018) 12.038 5.390 ( -0.034 -4.508 10.742) 11.650 6.688 ( -0.028 0.998 -3.589) 3.726 7.104 ( 0.641 2.929 1.345) 3.286 7.170 ( -0.658 -2.743 3.289) 4.333 7.964 ( 0.161 -1.714 10.051) 10.197 9.115 ( -0.034 1.063 -3.131) 3.306 10.132 ( -0.022 4.185 11.063) 11.828 12.442 ( 0.264 5.292 -6.610) 8.471 12.517 ( -0.442 -2.655 -2.267) 3.519 12.758 ( 0.116 0.325 -7.411) 7.419 13.407 ( 0.310 -0.015 -4.589) 4.599 13.497 ( -0.356 -7.335 -3.327) 8.062 14.238 ( 0.087 7.645 4.702) 8.975 ======================= Grid point 231 (111/126) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.498 2.341 -0.000) 2.394 1.480 ( 1.506 1.207 -0.000) 1.930 1.594 ( -0.566 -1.903 0.000) 1.985 2.682 ( -4.554 9.574 -0.000) 10.602 3.046 ( 1.694 3.239 -0.000) 3.655 3.648 ( -4.374 13.315 -0.000) 14.015 4.150 ( 6.999 -2.977 0.000) 7.606 4.738 ( -2.966 -4.332 0.000) 5.250 5.633 ( 0.681 -6.193 0.000) 6.230 6.609 ( 4.635 0.849 -0.000) 4.712 6.927 ( -3.088 8.631 -0.000) 9.166 7.384 ( 0.601 -6.182 0.000) 6.211 8.108 ( 0.894 -6.334 0.000) 6.397 9.074 ( -3.076 4.749 -0.000) 5.658 9.895 ( 1.560 -9.097 0.000) 9.230 11.993 ( -0.612 11.738 -0.000) 11.754 12.747 ( -4.734 -3.082 0.000) 5.649 12.910 ( 4.226 -0.283 0.000) 4.235 13.361 ( 1.026 10.232 -0.000) 10.284 13.563 ( 1.507 1.116 -0.000) 1.875 14.008 ( -1.943 -6.904 0.000) 7.172 ======================= Grid point 232 (112/126) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -0.319 2.334 -0.000) 2.356 1.449 ( -4.408 -5.627 0.000) 7.148 1.523 ( 2.749 -0.951 0.000) 2.909 2.776 ( -5.134 9.459 -0.000) 10.762 3.209 ( 5.834 5.035 -0.000) 7.707 3.691 ( -9.374 6.626 -0.000) 11.479 4.203 ( 2.737 -3.911 0.000) 4.773 4.567 ( -6.089 -2.132 0.000) 6.451 5.546 ( 5.504 -7.798 0.000) 9.545 6.778 ( 6.604 3.905 -0.000) 7.672 6.973 ( -5.021 2.439 -0.000) 5.582 7.215 ( -2.911 -5.514 0.000) 6.236 8.026 ( 4.200 -7.297 0.000) 8.419 9.158 ( 1.455 5.319 -0.000) 5.515 9.770 ( -0.450 -4.978 0.000) 4.999 12.236 ( -1.104 12.087 -0.000) 12.137 12.606 ( -2.656 -2.267 0.000) 3.492 12.972 ( 2.919 -0.550 0.000) 2.971 13.540 ( 1.420 2.033 -0.000) 2.480 13.646 ( 0.938 3.997 -0.000) 4.105 13.810 ( -5.640 -2.039 0.000) 5.997 ======================= Grid point 234 (113/126) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.850 0.799 -0.000) 1.167 1.293 ( -2.681 -1.367 0.000) 3.009 1.560 ( 2.896 -1.319 0.000) 3.183 2.849 ( -5.281 7.580 -0.000) 9.238 3.371 ( -1.431 1.258 -0.000) 1.905 3.700 ( -0.150 8.580 -0.000) 8.582 4.066 ( -9.361 -0.882 0.000) 9.402 4.483 ( 3.056 -2.048 0.000) 3.679 5.540 ( 7.787 -6.932 0.000) 10.425 6.804 ( -7.000 -4.657 0.000) 8.407 7.003 ( 6.161 4.667 -0.000) 7.729 7.130 ( -1.112 0.486 -0.000) 1.214 7.974 ( 4.716 -6.512 0.000) 8.040 9.300 ( 4.689 -0.129 0.000) 4.690 9.674 ( -3.427 0.615 -0.000) 3.482 12.342 ( -6.286 5.510 -0.000) 8.359 12.597 ( 2.232 1.181 -0.000) 2.526 12.987 ( -0.418 -1.655 0.000) 1.707 13.537 ( -0.684 -1.434 0.000) 1.589 13.632 ( -0.154 -0.137 0.000) 0.206 13.816 ( -3.793 5.903 -0.000) 7.017 ======================= Grid point 236 (114/126) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -3.160 0.008 -0.000) 3.160 1.370 ( 4.652 4.064 -0.000) 6.177 1.580 ( 1.703 -1.310 0.000) 2.149 2.852 ( -6.609 4.133 -0.000) 7.795 3.204 ( -5.517 -7.121 0.000) 9.008 3.893 ( -10.155 2.584 -0.000) 10.478 3.940 ( 3.468 7.990 -0.000) 8.710 4.603 ( 6.562 2.879 -0.000) 7.165 5.557 ( 6.876 -5.697 0.000) 8.930 6.613 ( -5.227 -0.072 -0.000) 5.227 7.096 ( -3.197 -0.633 0.000) 3.259 7.215 ( 5.677 3.438 -0.000) 6.637 7.986 ( 6.748 -3.046 0.000) 7.403 9.251 ( -2.553 -5.472 0.000) 6.039 9.720 ( 3.390 3.170 -0.000) 4.641 12.236 ( -10.624 0.840 -0.000) 10.657 12.693 ( 4.306 1.455 -0.000) 4.545 12.900 ( -1.708 -2.511 0.000) 3.037 13.540 ( 0.189 1.166 -0.000) 1.181 13.568 ( -9.020 0.956 -0.000) 9.070 13.881 ( 4.109 1.851 -0.000) 4.507 ======================= Grid point 243 (115/126) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.332 0.438 -4.392) 4.426 1.356 ( 2.469 -5.700 -0.403) 6.225 1.420 ( -2.598 -5.288 0.331) 5.901 2.862 ( -2.189 9.065 -18.922) 21.095 3.144 ( 1.580 2.203 -9.849) 10.216 3.853 ( -1.057 -4.947 -8.943) 10.274 4.252 ( 1.232 5.744 12.020) 13.379 4.549 ( 0.223 -4.763 4.354) 6.457 5.352 ( -0.457 -8.153 5.567) 9.883 6.714 ( 1.580 2.333 -1.708) 3.295 7.074 ( -0.307 -1.440 -0.272) 1.497 7.159 ( -0.966 -1.030 0.769) 1.608 7.884 ( 0.665 -5.474 5.496) 7.786 9.167 ( -0.640 0.782 -3.710) 3.845 9.860 ( 0.106 3.562 7.666) 8.454 12.420 ( 0.769 8.805 -4.481) 9.910 12.600 ( -1.857 -3.147 -0.457) 3.683 12.867 ( 0.991 -0.001 -3.757) 3.886 13.485 ( 0.564 0.414 -3.979) 4.040 13.673 ( -0.713 -6.464 0.795) 6.552 13.969 ( 0.199 10.539 2.166) 10.761 ======================= Grid point 244 (116/126) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.913 -1.872 -1.942) 2.848 1.274 ( 1.901 -1.577 -3.145) 3.998 1.395 ( 3.733 -3.229 0.512) 4.962 2.953 ( -6.693 8.503 -18.695) 21.601 3.210 ( 0.692 -2.359 -16.363) 16.547 3.752 ( 2.689 -1.895 -12.652) 13.073 4.304 ( -5.334 5.164 10.031) 12.480 4.498 ( 2.137 -2.974 10.806) 11.410 5.269 ( 7.127 -6.664 7.258) 12.161 6.743 ( 0.466 -1.393 -1.860) 2.370 7.068 ( -1.883 1.463 1.487) 2.810 7.126 ( 1.412 -0.197 0.736) 1.604 7.831 ( 3.150 -3.574 6.034) 7.688 9.175 ( 0.917 -0.598 -2.863) 3.065 9.910 ( -3.873 3.866 7.189) 9.035 12.506 ( -3.549 1.709 -2.362) 4.593 12.550 ( 1.940 0.140 -1.435) 2.417 12.901 ( -0.407 0.326 -5.842) 5.866 13.496 ( -0.366 -0.852 -2.875) 3.020 13.577 ( 3.404 -2.186 -1.356) 4.267 14.091 ( -6.275 6.132 2.877) 9.233 ======================= Grid point 252 (117/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.000 -0.000 -6.008) 6.008 1.082 ( -0.000 -0.000 -6.008) 6.008 1.344 ( -0.000 -0.000 -3.167) 3.167 2.752 ( -0.000 -0.000 -22.755) 22.755 2.752 ( -0.000 -0.000 -22.755) 22.755 3.088 ( -0.000 -0.000 -30.851) 30.851 4.690 ( 0.000 0.000 12.502) 12.502 4.690 ( 0.000 0.000 12.502) 12.502 5.336 ( 0.000 0.000 12.156) 12.156 6.699 ( -0.000 -0.000 -2.966) 2.966 7.137 ( 0.000 0.000 2.281) 2.281 7.137 ( 0.000 0.000 2.281) 2.281 7.948 ( 0.000 0.000 11.299) 11.299 9.126 ( -0.000 -0.000 -2.280) 2.280 10.182 ( 0.000 0.000 11.149) 11.149 12.487 ( -0.000 -0.000 -2.721) 2.721 12.487 ( -0.000 -0.000 -2.721) 2.721 12.782 ( -0.000 -0.000 -10.758) 10.758 13.407 ( -0.000 -0.000 -4.899) 4.899 13.407 ( -0.000 -0.000 -4.899) 4.899 14.321 ( 0.000 0.000 4.972) 4.972 ======================= Grid point 279 (118/126) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.167 2.945 -0.000) 2.950 1.453 ( 3.948 -3.522 0.000) 5.290 1.530 ( -3.456 -4.619 0.000) 5.768 2.879 ( -3.114 10.251 -0.000) 10.713 3.120 ( 1.042 4.683 -0.000) 4.798 3.855 ( -5.834 7.300 -0.000) 9.345 4.097 ( 6.923 -2.272 0.000) 7.286 4.647 ( -0.339 -5.135 0.000) 5.146 5.484 ( -0.384 -8.508 0.000) 8.516 6.659 ( 4.503 3.696 -0.000) 5.826 7.058 ( -3.105 3.704 -0.000) 4.834 7.250 ( -0.175 -6.310 0.000) 6.312 7.965 ( 1.243 -7.423 0.000) 7.527 9.169 ( -2.449 3.984 -0.000) 4.677 9.764 ( 1.125 -3.225 0.000) 3.416 12.244 ( 0.103 12.532 -0.000) 12.532 12.673 ( -3.231 -3.781 0.000) 4.974 12.902 ( 2.851 -0.336 0.000) 2.870 13.531 ( -0.335 2.675 -0.000) 2.696 13.617 ( 2.106 6.409 -0.000) 6.747 13.885 ( -1.700 -3.832 0.000) 4.193 ======================= Grid point 281 (119/126) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -1.158 -0.728 0.000) 1.368 1.341 ( -2.223 -3.695 0.000) 4.312 1.473 ( 5.176 -3.860 0.000) 6.456 2.975 ( -7.008 10.092 -0.000) 12.287 3.330 ( 4.920 5.933 -0.000) 7.708 3.790 ( -7.472 3.224 -0.000) 8.138 4.152 ( 0.873 -0.008 0.000) 0.873 4.494 ( -3.519 -5.271 0.000) 6.338 5.373 ( 7.722 -9.176 0.000) 11.992 6.820 ( 5.218 -1.314 0.000) 5.381 6.988 ( -4.703 1.649 -0.000) 4.984 7.151 ( -1.013 -1.550 0.000) 1.851 7.881 ( 4.181 -6.707 0.000) 7.904 9.224 ( 2.405 0.719 -0.000) 2.510 9.747 ( -3.088 2.690 -0.000) 4.095 12.447 ( -3.377 7.768 -0.000) 8.470 12.569 ( -0.148 -1.155 0.000) 1.164 12.956 ( 2.925 -0.478 0.000) 2.963 13.544 ( -0.122 -0.797 0.000) 0.806 13.633 ( -0.491 -2.985 0.000) 3.025 13.910 ( -3.991 8.518 -0.000) 9.406 ======================= Grid point 283 (120/126) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 2.419 0.911 -0.000) 2.585 1.300 ( -0.273 1.433 -0.000) 1.459 1.502 ( 5.587 -4.070 0.000) 6.912 3.005 ( -8.281 7.562 -0.000) 11.215 3.322 ( -5.681 -5.568 0.000) 7.955 3.864 ( 3.198 6.827 -0.000) 7.539 4.094 ( -9.156 1.642 -0.000) 9.302 4.460 ( 7.124 1.143 -0.000) 7.215 5.390 ( 9.560 -7.311 0.000) 12.034 6.723 ( -4.597 -2.223 0.000) 5.107 7.082 ( 3.536 1.931 -0.000) 4.029 7.143 ( 1.231 1.032 -0.000) 1.606 7.862 ( 5.416 -4.109 0.000) 6.798 9.253 ( 1.954 -3.121 0.000) 3.682 9.735 ( -4.101 3.655 -0.000) 5.493 12.423 ( -7.427 2.763 -0.000) 7.924 12.616 ( 3.238 0.487 -0.000) 3.274 12.937 ( -1.785 -2.695 0.000) 3.232 13.526 ( 0.702 0.268 -0.000) 0.752 13.642 ( 1.782 0.701 -0.000) 1.915 13.916 ( -7.210 3.624 -0.000) 8.070 ======================= Grid point 292 (121/126) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.084 -2.937 -3.015) 4.346 1.227 ( -1.011 -6.094 -1.368) 6.327 1.366 ( -0.035 -0.470 0.167) 0.500 3.056 ( -1.276 9.320 -20.393) 22.458 3.170 ( 1.295 0.418 -15.988) 16.046 3.728 ( -0.288 -6.571 -17.192) 18.407 4.371 ( -0.290 5.350 12.571) 13.665 4.465 ( 0.633 -3.098 9.883) 10.377 5.190 ( -0.181 -7.163 9.041) 11.536 6.731 ( 0.224 -0.160 -0.997) 1.034 7.081 ( 0.296 1.521 1.014) 1.851 7.125 ( -0.492 -1.952 1.241) 2.365 7.795 ( 0.120 -3.111 6.484) 7.192 9.165 ( -0.077 -0.514 -1.936) 2.005 9.955 ( -0.007 4.700 6.589) 8.094 12.520 ( 0.552 1.437 -2.099) 2.603 12.548 ( -0.551 -1.957 -0.904) 2.225 12.908 ( -0.067 3.708 -6.552) 7.529 13.490 ( 0.527 0.202 -3.600) 3.644 13.551 ( -0.504 -5.119 -1.798) 5.449 14.156 ( 0.041 7.096 3.265) 7.812 ======================= Grid point 328 (122/126) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.091 0.521 -0.000) 0.529 1.355 ( 3.500 -5.759 0.000) 6.739 1.418 ( -3.142 -5.449 0.000) 6.290 3.100 ( -2.232 11.311 -0.000) 11.529 3.232 ( 1.417 5.973 -0.000) 6.138 3.919 ( -2.977 -1.080 0.000) 3.166 4.106 ( 1.648 4.144 -0.000) 4.460 4.522 ( 2.322 -7.196 0.000) 7.562 5.291 ( -0.907 -10.384 0.000) 10.424 6.730 ( 2.789 2.341 -0.000) 3.641 7.068 ( -2.660 -1.353 0.000) 2.984 7.163 ( 0.189 -2.534 0.000) 2.541 7.826 ( 0.731 -6.021 0.000) 6.065 9.208 ( -0.866 -0.166 0.000) 0.881 9.779 ( 0.268 4.221 -0.000) 4.229 12.461 ( 1.100 7.840 -0.000) 7.916 12.604 ( -1.891 -3.000 0.000) 3.546 12.910 ( 0.676 1.682 -0.000) 1.813 13.538 ( 0.620 -0.361 0.000) 0.717 13.646 ( -0.428 -3.780 0.000) 3.804 13.953 ( -0.106 8.931 -0.000) 8.932 ======================= Grid point 330 (123/126) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.956 -1.659 0.000) 1.915 1.302 ( 2.036 -2.205 0.000) 3.002 1.390 ( 3.918 -3.219 0.000) 5.071 3.172 ( -7.849 8.989 -0.000) 11.934 3.392 ( -0.243 -0.652 0.000) 0.696 3.847 ( -1.953 3.108 -0.000) 3.671 4.217 ( -0.900 5.115 -0.000) 5.193 4.367 ( -0.003 -6.092 0.000) 6.092 5.190 ( 9.222 -8.316 0.000) 12.418 6.761 ( 0.747 -2.755 0.000) 2.854 7.051 ( -0.515 3.099 -0.000) 3.141 7.121 ( 0.682 -1.399 0.000) 1.556 7.770 ( 3.548 -3.998 0.000) 5.345 9.206 ( 2.023 -1.605 0.000) 2.582 9.836 ( -4.690 4.621 -0.000) 6.584 12.526 ( -2.838 0.969 -0.000) 2.999 12.565 ( 1.808 0.135 0.000) 1.813 12.965 ( -1.001 1.094 -0.000) 1.483 13.525 ( -0.642 -0.550 0.000) 0.845 13.589 ( 2.523 -1.453 0.000) 2.911 14.062 ( -5.767 5.723 -0.000) 8.124 ======================= Grid point 342 (124/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.000 -0.000 -2.175) 2.175 1.157 ( -0.000 -0.000 -2.175) 2.175 1.365 ( 0.000 0.000 0.093) 0.093 3.172 ( -0.000 -0.000 -18.470) 18.470 3.172 ( -0.000 -0.000 -18.470) 18.470 3.643 ( -0.000 -0.000 -23.511) 23.511 4.433 ( 0.000 0.000 12.594) 12.594 4.433 ( 0.000 0.000 12.594) 12.594 5.107 ( 0.000 0.000 10.623) 10.623 6.727 ( -0.000 -0.000 -0.181) 0.181 7.102 ( 0.000 0.000 1.249) 1.249 7.102 ( 0.000 0.000 1.249) 1.249 7.763 ( 0.000 0.000 6.887) 6.887 9.158 ( -0.000 -0.000 -1.073) 1.073 10.009 ( 0.000 0.000 6.198) 6.198 12.526 ( -0.000 -0.000 -1.290) 1.290 12.526 ( -0.000 -0.000 -1.290) 1.290 12.959 ( -0.000 -0.000 -6.748) 6.748 13.493 ( -0.000 -0.000 -3.461) 3.461 13.493 ( -0.000 -0.000 -3.461) 3.461 14.231 ( 0.000 0.000 3.758) 3.758 ======================= Grid point 380 (125/126) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 2.079 -3.939 0.000) 4.454 1.237 ( -1.963 -5.279 0.000) 5.633 1.363 ( -0.066 -0.412 0.000) 0.417 3.303 ( -2.018 7.685 -0.000) 7.946 3.339 ( 1.974 4.066 -0.000) 4.520 3.890 ( -0.179 -0.299 0.000) 0.349 4.216 ( -2.284 5.471 -0.000) 5.928 4.370 ( 2.789 -7.176 0.000) 7.699 5.086 ( -0.397 -9.020 0.000) 9.029 6.738 ( 0.488 -0.916 0.000) 1.038 7.069 ( -0.845 1.352 -0.000) 1.594 7.115 ( 0.387 -2.215 0.000) 2.249 7.730 ( 0.126 -3.399 0.000) 3.401 9.185 ( -0.098 -1.432 0.000) 1.435 9.888 ( 0.004 5.250 -0.000) 5.250 12.540 ( 0.806 0.676 -0.000) 1.052 12.556 ( -0.768 -1.678 0.000) 1.846 12.978 ( -0.104 4.171 -0.000) 4.172 13.531 ( 0.772 -0.256 0.000) 0.814 13.564 ( -0.722 -3.341 0.000) 3.418 14.122 ( 0.018 6.533 -0.000) 6.533 ======================= Grid point 431 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.000 -0.000 -0.000) 0.000 1.177 ( -0.000 -0.000 -0.000) 0.000 1.362 ( -0.000 -0.000 -0.000) 0.000 3.382 ( -0.000 -0.000 -0.000) 0.000 3.382 ( -0.000 -0.000 -0.000) 0.000 3.901 ( -0.000 -0.000 -0.000) 0.000 4.282 ( -0.000 -0.000 -0.000) 0.000 4.282 ( -0.000 -0.000 -0.000) 0.000 4.981 ( -0.000 -0.000 -0.000) 0.000 6.724 ( -0.000 -0.000 -0.000) 0.000 7.089 ( -0.000 -0.000 -0.000) 0.000 7.089 ( -0.000 -0.000 -0.000) 0.000 7.694 ( -0.000 -0.000 -0.000) 0.000 9.169 ( -0.000 -0.000 -0.000) 0.000 9.947 ( -0.000 -0.000 -0.000) 0.000 12.538 ( -0.000 -0.000 -0.000) 0.000 12.538 ( -0.000 -0.000 -0.000) 0.000 13.028 ( -0.000 -0.000 -0.000) 0.000 13.529 ( -0.000 -0.000 -0.000) 0.000 13.529 ( -0.000 -0.000 -0.000) 0.000 14.191 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17010 10.0 463.849 463.849 348.338 -0.000 -0.000 -0.000 3/17010 20.0 191.015 191.015 153.193 0.000 0.000 0.000 3/17010 30.0 89.534 89.534 77.633 0.000 0.000 0.000 3/17010 40.0 52.515 52.515 48.184 0.000 0.000 0.000 3/17010 50.0 35.484 35.484 33.645 0.000 0.000 0.000 3/17010 60.0 26.059 26.059 25.178 0.000 0.000 0.000 3/17010 70.0 20.228 20.228 19.772 0.000 0.000 0.000 3/17010 80.0 16.350 16.350 16.109 0.000 0.000 0.000 3/17010 90.0 13.633 13.633 13.511 0.000 0.000 0.000 3/17010 100.0 11.647 11.647 11.597 0.000 0.000 0.000 3/17010 110.0 10.146 10.146 10.140 0.000 0.000 0.000 3/17010 120.0 8.978 8.978 9.002 0.000 0.000 0.000 3/17010 130.0 8.048 8.048 8.091 0.000 0.000 0.000 3/17010 140.0 7.292 7.292 7.348 0.000 0.000 0.000 3/17010 150.0 6.666 6.666 6.731 0.000 0.000 0.000 3/17010 160.0 6.140 6.140 6.211 0.000 0.000 0.000 3/17010 170.0 5.692 5.692 5.767 0.000 0.000 0.000 3/17010 180.0 5.306 5.306 5.384 0.000 0.000 0.000 3/17010 190.0 4.971 4.971 5.050 0.000 0.000 0.000 3/17010 200.0 4.676 4.676 4.756 0.000 0.000 0.000 3/17010 210.0 4.415 4.415 4.495 0.000 0.000 0.000 3/17010 220.0 4.183 4.183 4.262 0.000 0.000 0.000 3/17010 230.0 3.975 3.975 4.053 0.000 0.000 0.000 3/17010 240.0 3.787 3.787 3.864 0.000 0.000 0.000 3/17010 250.0 3.616 3.616 3.693 0.000 0.000 0.000 3/17010 260.0 3.461 3.461 3.536 0.000 0.000 0.000 3/17010 270.0 3.319 3.319 3.393 0.000 0.000 0.000 3/17010 280.0 3.188 3.188 3.261 0.000 0.000 0.000 3/17010 290.0 3.068 3.068 3.139 0.000 0.000 0.000 3/17010 300.0 2.957 2.957 3.026 0.000 0.000 0.000 3/17010 310.0 2.853 2.853 2.921 0.000 0.000 0.000 3/17010 320.0 2.757 2.757 2.824 0.000 0.000 0.000 3/17010 330.0 2.667 2.667 2.733 0.000 0.000 0.000 3/17010 340.0 2.583 2.583 2.648 0.000 0.000 0.000 3/17010 350.0 2.505 2.505 2.568 0.000 0.000 0.000 3/17010 360.0 2.431 2.431 2.492 0.000 0.000 0.000 3/17010 370.0 2.361 2.361 2.422 0.000 0.000 0.000 3/17010 380.0 2.296 2.296 2.355 0.000 0.000 0.000 3/17010 390.0 2.234 2.234 2.292 0.000 0.000 0.000 3/17010 400.0 2.175 2.175 2.232 0.000 0.000 0.000 3/17010 410.0 2.119 2.119 2.175 0.000 0.000 0.000 3/17010 420.0 2.067 2.067 2.121 0.000 0.000 0.000 3/17010 430.0 2.016 2.016 2.070 0.000 0.000 0.000 3/17010 440.0 1.969 1.969 2.021 0.000 0.000 0.000 3/17010 450.0 1.923 1.923 1.975 0.000 0.000 0.000 3/17010 460.0 1.880 1.880 1.931 0.000 0.000 0.000 3/17010 470.0 1.838 1.838 1.888 0.000 0.000 0.000 3/17010 480.0 1.799 1.799 1.848 0.000 0.000 0.000 3/17010 490.0 1.761 1.761 1.809 0.000 0.000 0.000 3/17010 500.0 1.724 1.724 1.772 0.000 0.000 0.000 3/17010 510.0 1.690 1.690 1.736 0.000 0.000 0.000 3/17010 520.0 1.656 1.656 1.702 0.000 0.000 0.000 3/17010 530.0 1.624 1.624 1.669 0.000 0.000 0.000 3/17010 540.0 1.593 1.593 1.637 0.000 0.000 0.000 3/17010 550.0 1.563 1.563 1.607 0.000 0.000 0.000 3/17010 560.0 1.535 1.535 1.578 0.000 0.000 0.000 3/17010 570.0 1.507 1.507 1.549 0.000 0.000 0.000 3/17010 580.0 1.481 1.481 1.522 0.000 0.000 0.000 3/17010 590.0 1.455 1.455 1.496 0.000 0.000 0.000 3/17010 600.0 1.430 1.430 1.470 0.000 0.000 0.000 3/17010 610.0 1.406 1.406 1.446 0.000 0.000 0.000 3/17010 620.0 1.383 1.383 1.422 0.000 0.000 0.000 3/17010 630.0 1.361 1.361 1.399 0.000 0.000 0.000 3/17010 640.0 1.339 1.339 1.377 0.000 0.000 0.000 3/17010 650.0 1.318 1.318 1.356 0.000 0.000 0.000 3/17010 660.0 1.298 1.298 1.335 0.000 0.000 0.000 3/17010 670.0 1.278 1.278 1.314 0.000 0.000 0.000 3/17010 680.0 1.259 1.259 1.295 0.000 0.000 0.000 3/17010 690.0 1.240 1.240 1.276 0.000 0.000 0.000 3/17010 700.0 1.222 1.222 1.257 0.000 0.000 0.000 3/17010 710.0 1.205 1.205 1.239 0.000 0.000 0.000 3/17010 720.0 1.188 1.188 1.222 0.000 0.000 0.000 3/17010 730.0 1.171 1.171 1.205 0.000 0.000 0.000 3/17010 740.0 1.155 1.155 1.189 0.000 0.000 0.000 3/17010 750.0 1.140 1.140 1.173 0.000 0.000 0.000 3/17010 760.0 1.125 1.125 1.157 0.000 0.000 0.000 3/17010 770.0 1.110 1.110 1.142 0.000 0.000 0.000 3/17010 780.0 1.095 1.095 1.127 0.000 0.000 0.000 3/17010 790.0 1.081 1.081 1.113 0.000 0.000 0.000 3/17010 800.0 1.068 1.068 1.099 0.000 0.000 0.000 3/17010 810.0 1.054 1.054 1.085 0.000 0.000 0.000 3/17010 820.0 1.041 1.041 1.072 0.000 0.000 0.000 3/17010 830.0 1.029 1.029 1.058 0.000 0.000 0.000 3/17010 840.0 1.016 1.016 1.046 0.000 0.000 0.000 3/17010 850.0 1.004 1.004 1.033 0.000 0.000 0.000 3/17010 860.0 0.992 0.992 1.021 0.000 0.000 0.000 3/17010 870.0 0.981 0.981 1.009 0.000 0.000 0.000 3/17010 880.0 0.970 0.970 0.998 0.000 0.000 0.000 3/17010 890.0 0.959 0.959 0.987 0.000 0.000 0.000 3/17010 900.0 0.948 0.948 0.976 0.000 0.000 0.000 3/17010 910.0 0.937 0.937 0.965 0.000 0.000 0.000 3/17010 920.0 0.927 0.927 0.954 0.000 0.000 0.000 3/17010 930.0 0.917 0.917 0.944 0.000 0.000 0.000 3/17010 940.0 0.907 0.907 0.934 0.000 0.000 0.000 3/17010 950.0 0.898 0.898 0.924 0.000 0.000 0.000 3/17010 960.0 0.888 0.888 0.914 0.000 0.000 0.000 3/17010 970.0 0.879 0.879 0.905 0.000 0.000 0.000 3/17010 980.0 0.870 0.870 0.895 0.000 0.000 0.000 3/17010 990.0 0.861 0.861 0.886 0.000 0.000 0.000 3/17010 1000.0 0.852 0.852 0.877 0.000 0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:36:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|