----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:39:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.998780800000000 2.998780800000000 5.962706195000000 b 2.998780800000000 -2.998780800000000 5.962706195000000 c 2.998780800000000 2.998780800000000 -5.962706195000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 *5 Te 0.37500000000000 0.36253550116188 0.48753550116188 127.600 6 Te 0.11253550116188 0.62500000000000 0.98753550116188 127.600 7 Te 0.63746449883812 0.12500000000000 0.01246449883812 127.600 8 Te 0.87500000000000 0.88746449883812 0.51246449883812 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.997561599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.997561599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.925412390000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 3 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 1 4 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *5 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 3 6 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 4 7 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 8 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 4 *9 Te 0.23753550116188 0.25000000000000 0.12500000000000 127.600 > 5 10 Te 0.25000000000000 0.73753550116188 0.37500000000000 127.600 > 6 11 Te 0.75000000000000 0.26246449883812 0.37500000000000 127.600 > 7 12 Te 0.76246449883812 0.75000000000000 0.12500000000000 127.600 > 8 13 Te 0.73753550116188 0.75000000000000 0.62500000000000 127.600 > 5 14 Te 0.75000000000000 0.23753550116188 0.87500000000000 127.600 > 6 15 Te 0.25000000000000 0.76246449883812 0.87500000000000 127.600 > 7 16 Te 0.26246449883812 0.25000000000000 0.62500000000000 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.995123199999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.995123199999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.850824780000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 2 10 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 2 11 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 2 12 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 2 13 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 2 14 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 2 15 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 2 16 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 2 17 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 2 26 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 2 27 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 2 28 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 2 29 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 2 30 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 2 31 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 2 32 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 2 *33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 3 34 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 3 35 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 36 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 3 37 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 3 38 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 3 39 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 3 40 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 3 41 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 4 42 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 4 43 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 4 44 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 4 45 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 4 46 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 4 47 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 4 48 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 4 49 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 3 50 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 3 51 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 3 52 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 3 53 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 3 54 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 3 55 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 3 56 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 3 57 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 4 58 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 4 59 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 4 60 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 4 61 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 4 62 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 4 63 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 4 64 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 4 *65 Te 0.11876775058094 0.12500000000000 0.06250000000000 127.600 > 5 66 Te 0.61876775058094 0.12500000000000 0.06250000000000 127.600 > 5 67 Te 0.11876775058094 0.62500000000000 0.06250000000000 127.600 > 5 68 Te 0.61876775058094 0.62500000000000 0.06250000000000 127.600 > 5 69 Te 0.11876775058094 0.12500000000000 0.56250000000000 127.600 > 5 70 Te 0.61876775058094 0.12500000000000 0.56250000000000 127.600 > 5 71 Te 0.11876775058094 0.62500000000000 0.56250000000000 127.600 > 5 72 Te 0.61876775058094 0.62500000000000 0.56250000000000 127.600 > 5 73 Te 0.12500000000000 0.36876775058094 0.18750000000000 127.600 > 6 74 Te 0.62500000000000 0.36876775058094 0.18750000000000 127.600 > 6 75 Te 0.12500000000000 0.86876775058094 0.18750000000000 127.600 > 6 76 Te 0.62500000000000 0.86876775058094 0.18750000000000 127.600 > 6 77 Te 0.12500000000000 0.36876775058094 0.68750000000000 127.600 > 6 78 Te 0.62500000000000 0.36876775058094 0.68750000000000 127.600 > 6 79 Te 0.12500000000000 0.86876775058094 0.68750000000000 127.600 > 6 80 Te 0.62500000000000 0.86876775058094 0.68750000000000 127.600 > 6 81 Te 0.37500000000000 0.13123224941906 0.18750000000000 127.600 > 7 82 Te 0.87500000000000 0.13123224941906 0.18750000000000 127.600 > 7 83 Te 0.37500000000000 0.63123224941906 0.18750000000000 127.600 > 7 84 Te 0.87500000000000 0.63123224941906 0.18750000000000 127.600 > 7 85 Te 0.37500000000000 0.13123224941906 0.68750000000000 127.600 > 7 86 Te 0.87500000000000 0.13123224941906 0.68750000000000 127.600 > 7 87 Te 0.37500000000000 0.63123224941906 0.68750000000000 127.600 > 7 88 Te 0.87500000000000 0.63123224941906 0.68750000000000 127.600 > 7 89 Te 0.38123224941906 0.37500000000000 0.06250000000000 127.600 > 8 90 Te 0.88123224941906 0.37500000000000 0.06250000000000 127.600 > 8 91 Te 0.38123224941906 0.87500000000000 0.06250000000000 127.600 > 8 92 Te 0.88123224941906 0.87500000000000 0.06250000000000 127.600 > 8 93 Te 0.38123224941906 0.37500000000000 0.56250000000000 127.600 > 8 94 Te 0.88123224941906 0.37500000000000 0.56250000000000 127.600 > 8 95 Te 0.38123224941906 0.87500000000000 0.56250000000000 127.600 > 8 96 Te 0.88123224941906 0.87500000000000 0.56250000000000 127.600 > 8 97 Te 0.36876775058094 0.37500000000000 0.31250000000000 127.600 > 5 98 Te 0.86876775058094 0.37500000000000 0.31250000000000 127.600 > 5 99 Te 0.36876775058094 0.87500000000000 0.31250000000000 127.600 > 5 100 Te 0.86876775058094 0.87500000000000 0.31250000000000 127.600 > 5 101 Te 0.36876775058094 0.37500000000000 0.81250000000000 127.600 > 5 102 Te 0.86876775058094 0.37500000000000 0.81250000000000 127.600 > 5 103 Te 0.36876775058094 0.87500000000000 0.81250000000000 127.600 > 5 104 Te 0.86876775058094 0.87500000000000 0.81250000000000 127.600 > 5 105 Te 0.37500000000000 0.11876775058094 0.43750000000000 127.600 > 6 106 Te 0.87500000000000 0.11876775058094 0.43750000000000 127.600 > 6 107 Te 0.37500000000000 0.61876775058094 0.43750000000000 127.600 > 6 108 Te 0.87500000000000 0.61876775058094 0.43750000000000 127.600 > 6 109 Te 0.37500000000000 0.11876775058094 0.93750000000000 127.600 > 6 110 Te 0.87500000000000 0.11876775058094 0.93750000000000 127.600 > 6 111 Te 0.37500000000000 0.61876775058094 0.93750000000000 127.600 > 6 112 Te 0.87500000000000 0.61876775058094 0.93750000000000 127.600 > 6 113 Te 0.12500000000000 0.38123224941906 0.43750000000000 127.600 > 7 114 Te 0.62500000000000 0.38123224941906 0.43750000000000 127.600 > 7 115 Te 0.12500000000000 0.88123224941906 0.43750000000000 127.600 > 7 116 Te 0.62500000000000 0.88123224941906 0.43750000000000 127.600 > 7 117 Te 0.12500000000000 0.38123224941906 0.93750000000000 127.600 > 7 118 Te 0.62500000000000 0.38123224941906 0.93750000000000 127.600 > 7 119 Te 0.12500000000000 0.88123224941906 0.93750000000000 127.600 > 7 120 Te 0.62500000000000 0.88123224941906 0.93750000000000 127.600 > 7 121 Te 0.13123224941906 0.12500000000000 0.31250000000000 127.600 > 8 122 Te 0.63123224941906 0.12500000000000 0.31250000000000 127.600 > 8 123 Te 0.13123224941906 0.62500000000000 0.31250000000000 127.600 > 8 124 Te 0.63123224941906 0.62500000000000 0.31250000000000 127.600 > 8 125 Te 0.13123224941906 0.12500000000000 0.81250000000000 127.600 > 8 126 Te 0.63123224941906 0.12500000000000 0.81250000000000 127.600 > 8 127 Te 0.13123224941906 0.62500000000000 0.81250000000000 127.600 > 8 128 Te 0.63123224941906 0.62500000000000 0.81250000000000 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6997466 0.0000000 0.0000000 0.0000000 10.6997466 0.0000000 0.0000000 0.0000000 10.2955120 -------------------------- Born effective charges -------------------------- 1 Al 2.3223127 -0.1488612 0.0000000 0.1488612 2.3223127 0.0000000 0.0000000 0.0000000 2.4563956 2 Al 2.3223127 0.1488612 0.0000000 -0.1488612 2.3223127 0.0000000 0.0000000 0.0000000 2.4563956 3 Cu 0.7575971 -0.0807346 0.0000000 0.0807346 0.7575971 0.0000000 0.0000000 0.0000000 0.7222809 4 Cu 0.7575971 0.0807346 0.0000000 -0.0807346 0.7575971 0.0000000 0.0000000 0.0000000 0.7222809 5 Te -1.3912232 0.0000000 0.0000000 0.0000000 -1.6886866 0.6080921 0.0000000 0.5404366 -1.5893382 6 Te -1.6886866 0.0000000 0.6080921 0.0000000 -1.3912232 0.0000000 0.5404366 0.0000000 -1.5893382 7 Te -1.6886866 0.0000000 -0.6080921 0.0000000 -1.3912232 0.0000000 -0.5404366 0.0000000 -1.5893382 8 Te -1.3912232 0.0000000 0.0000000 0.0000000 -1.6886866 -0.6080921 0.0000000 -0.5404366 -1.5893382 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.589 Solver_block: 160 / 160 - Time: 0.404 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:39:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:39:59]------------------------- 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-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.998780800000000 2.998780800000000 5.962706195000000 b 2.998780800000000 -2.998780800000000 5.962706195000000 c 2.998780800000000 2.998780800000000 -5.962706195000000 Atomic positions (fractional): 1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 5 Te 0.37500000000000 0.36253550116188 0.48753550116188 127.600 6 Te 0.11253550116188 0.62500000000000 0.98753550116188 127.600 7 Te 0.63746449883812 0.12500000000000 0.01246449883812 127.600 8 Te 0.87500000000000 0.88746449883812 0.51246449883812 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.995123199999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.995123199999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.850824780000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 9 17 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 9 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 33 36 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 33 37 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 33 38 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 33 39 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 33 40 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 33 41 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 41 49 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 33 50 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 33 51 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 33 52 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 33 53 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 33 54 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 33 55 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 33 56 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 33 57 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 41 58 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 41 59 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 41 60 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 41 61 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 41 62 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 41 63 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 41 64 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 41 65 Te 0.11876775058094 0.12500000000000 0.06250000000000 127.600 > 65 66 Te 0.61876775058094 0.12500000000000 0.06250000000000 127.600 > 65 67 Te 0.11876775058094 0.62500000000000 0.06250000000000 127.600 > 65 68 Te 0.61876775058094 0.62500000000000 0.06250000000000 127.600 > 65 69 Te 0.11876775058094 0.12500000000000 0.56250000000000 127.600 > 65 70 Te 0.61876775058094 0.12500000000000 0.56250000000000 127.600 > 65 71 Te 0.11876775058094 0.62500000000000 0.56250000000000 127.600 > 65 72 Te 0.61876775058094 0.62500000000000 0.56250000000000 127.600 > 65 73 Te 0.12500000000000 0.36876775058094 0.18750000000000 127.600 > 73 74 Te 0.62500000000000 0.36876775058094 0.18750000000000 127.600 > 73 75 Te 0.12500000000000 0.86876775058094 0.18750000000000 127.600 > 73 76 Te 0.62500000000000 0.86876775058094 0.18750000000000 127.600 > 73 77 Te 0.12500000000000 0.36876775058094 0.68750000000000 127.600 > 73 78 Te 0.62500000000000 0.36876775058094 0.68750000000000 127.600 > 73 79 Te 0.12500000000000 0.86876775058094 0.68750000000000 127.600 > 73 80 Te 0.62500000000000 0.86876775058094 0.68750000000000 127.600 > 73 81 Te 0.37500000000000 0.13123224941906 0.18750000000000 127.600 > 81 82 Te 0.87500000000000 0.13123224941906 0.18750000000000 127.600 > 81 83 Te 0.37500000000000 0.63123224941906 0.18750000000000 127.600 > 81 84 Te 0.87500000000000 0.63123224941906 0.18750000000000 127.600 > 81 85 Te 0.37500000000000 0.13123224941906 0.68750000000000 127.600 > 81 86 Te 0.87500000000000 0.13123224941906 0.68750000000000 127.600 > 81 87 Te 0.37500000000000 0.63123224941906 0.68750000000000 127.600 > 81 88 Te 0.87500000000000 0.63123224941906 0.68750000000000 127.600 > 81 89 Te 0.38123224941906 0.37500000000000 0.06250000000000 127.600 > 89 90 Te 0.88123224941906 0.37500000000000 0.06250000000000 127.600 > 89 91 Te 0.38123224941906 0.87500000000000 0.06250000000000 127.600 > 89 92 Te 0.88123224941906 0.87500000000000 0.06250000000000 127.600 > 89 93 Te 0.38123224941906 0.37500000000000 0.56250000000000 127.600 > 89 94 Te 0.88123224941906 0.37500000000000 0.56250000000000 127.600 > 89 95 Te 0.38123224941906 0.87500000000000 0.56250000000000 127.600 > 89 96 Te 0.88123224941906 0.87500000000000 0.56250000000000 127.600 > 89 97 Te 0.36876775058094 0.37500000000000 0.31250000000000 127.600 > 65 98 Te 0.86876775058094 0.37500000000000 0.31250000000000 127.600 > 65 99 Te 0.36876775058094 0.87500000000000 0.31250000000000 127.600 > 65 100 Te 0.86876775058094 0.87500000000000 0.31250000000000 127.600 > 65 101 Te 0.36876775058094 0.37500000000000 0.81250000000000 127.600 > 65 102 Te 0.86876775058094 0.37500000000000 0.81250000000000 127.600 > 65 103 Te 0.36876775058094 0.87500000000000 0.81250000000000 127.600 > 65 104 Te 0.86876775058094 0.87500000000000 0.81250000000000 127.600 > 65 105 Te 0.37500000000000 0.11876775058094 0.43750000000000 127.600 > 73 106 Te 0.87500000000000 0.11876775058094 0.43750000000000 127.600 > 73 107 Te 0.37500000000000 0.61876775058094 0.43750000000000 127.600 > 73 108 Te 0.87500000000000 0.61876775058094 0.43750000000000 127.600 > 73 109 Te 0.37500000000000 0.11876775058094 0.93750000000000 127.600 > 73 110 Te 0.87500000000000 0.11876775058094 0.93750000000000 127.600 > 73 111 Te 0.37500000000000 0.61876775058094 0.93750000000000 127.600 > 73 112 Te 0.87500000000000 0.61876775058094 0.93750000000000 127.600 > 73 113 Te 0.12500000000000 0.38123224941906 0.43750000000000 127.600 > 81 114 Te 0.62500000000000 0.38123224941906 0.43750000000000 127.600 > 81 115 Te 0.12500000000000 0.88123224941906 0.43750000000000 127.600 > 81 116 Te 0.62500000000000 0.88123224941906 0.43750000000000 127.600 > 81 117 Te 0.12500000000000 0.38123224941906 0.93750000000000 127.600 > 81 118 Te 0.62500000000000 0.38123224941906 0.93750000000000 127.600 > 81 119 Te 0.12500000000000 0.88123224941906 0.93750000000000 127.600 > 81 120 Te 0.62500000000000 0.88123224941906 0.93750000000000 127.600 > 81 121 Te 0.13123224941906 0.12500000000000 0.31250000000000 127.600 > 89 122 Te 0.63123224941906 0.12500000000000 0.31250000000000 127.600 > 89 123 Te 0.13123224941906 0.62500000000000 0.31250000000000 127.600 > 89 124 Te 0.63123224941906 0.62500000000000 0.31250000000000 127.600 > 89 125 Te 0.13123224941906 0.12500000000000 0.81250000000000 127.600 > 89 126 Te 0.63123224941906 0.12500000000000 0.81250000000000 127.600 > 89 127 Te 0.13123224941906 0.62500000000000 0.81250000000000 127.600 > 89 128 Te 0.63123224941906 0.62500000000000 0.81250000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6997466 0.0000000 0.0000000 0.0000000 10.6997466 0.0000000 0.0000000 0.0000000 10.2955120 -------------------------- Born effective charges -------------------------- 1 Al 2.3223127 -0.1488612 0.0000000 0.1488612 2.3223127 0.0000000 0.0000000 0.0000000 2.4563956 2 Al 2.3223127 0.1488612 0.0000000 -0.1488612 2.3223127 0.0000000 0.0000000 0.0000000 2.4563956 3 Cu 0.7575971 -0.0807346 0.0000000 0.0807346 0.7575971 0.0000000 0.0000000 0.0000000 0.7222809 4 Cu 0.7575971 0.0807346 0.0000000 -0.0807346 0.7575971 0.0000000 0.0000000 0.0000000 0.7222809 5 Te -1.3912232 0.0000000 0.0000000 0.0000000 -1.6886866 0.6080921 0.0000000 0.5404366 -1.5893382 6 Te -1.6886866 0.0000000 0.6080921 0.0000000 -1.3912232 0.0000000 0.5404366 0.0000000 -1.5893382 7 Te -1.6886866 0.0000000 -0.6080921 0.0000000 -1.3912232 0.0000000 -0.5404366 0.0000000 -1.5893382 8 Te -1.3912232 0.0000000 0.0000000 0.0000000 -1.6886866 -0.6080921 0.0000000 -0.5404366 -1.5893382 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) 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 22:40:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:10]------------------------- 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-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.998780800000000 2.998780800000000 5.962706195000000 b 2.998780800000000 -2.998780800000000 5.962706195000000 c 2.998780800000000 2.998780800000000 -5.962706195000000 Atomic positions (fractional): 1 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 3 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 4 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 5 Te 0.37500000000000 0.36253550116188 0.48753550116188 127.600 6 Te 0.11253550116188 0.62500000000000 0.98753550116188 127.600 7 Te 0.63746449883812 0.12500000000000 0.01246449883812 127.600 8 Te 0.87500000000000 0.88746449883812 0.51246449883812 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.995123199999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.995123199999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.850824780000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 1 2 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 1 3 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 1 4 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 1 5 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 1 6 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 1 7 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 1 8 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 1 9 Al 0.25000000000000 0.00000000000000 0.12500000000000 26.982 > 9 10 Al 0.75000000000000 0.00000000000000 0.12500000000000 26.982 > 9 11 Al 0.25000000000000 0.50000000000000 0.12500000000000 26.982 > 9 12 Al 0.75000000000000 0.50000000000000 0.12500000000000 26.982 > 9 13 Al 0.25000000000000 0.00000000000000 0.62500000000000 26.982 > 9 14 Al 0.75000000000000 0.00000000000000 0.62500000000000 26.982 > 9 15 Al 0.25000000000000 0.50000000000000 0.62500000000000 26.982 > 9 16 Al 0.75000000000000 0.50000000000000 0.62500000000000 26.982 > 9 17 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 1 18 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 1 19 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 20 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 1 21 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 1 22 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 23 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 1 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 1 25 Al 0.00000000000000 0.25000000000000 0.37500000000000 26.982 > 9 26 Al 0.50000000000000 0.25000000000000 0.37500000000000 26.982 > 9 27 Al 0.00000000000000 0.75000000000000 0.37500000000000 26.982 > 9 28 Al 0.50000000000000 0.75000000000000 0.37500000000000 26.982 > 9 29 Al 0.00000000000000 0.25000000000000 0.87500000000000 26.982 > 9 30 Al 0.50000000000000 0.25000000000000 0.87500000000000 26.982 > 9 31 Al 0.00000000000000 0.75000000000000 0.87500000000000 26.982 > 9 32 Al 0.50000000000000 0.75000000000000 0.87500000000000 26.982 > 9 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 33 36 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 33 37 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 33 38 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 33 39 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 33 40 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 33 41 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 41 45 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 41 46 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 41 47 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 41 48 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 41 49 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 33 50 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 33 51 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 33 52 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 33 53 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 33 54 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 33 55 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 33 56 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 33 57 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 41 58 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 41 59 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 41 60 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 41 61 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 41 62 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 41 63 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 41 64 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 41 65 Te 0.11876775058094 0.12500000000000 0.06250000000000 127.600 > 65 66 Te 0.61876775058094 0.12500000000000 0.06250000000000 127.600 > 65 67 Te 0.11876775058094 0.62500000000000 0.06250000000000 127.600 > 65 68 Te 0.61876775058094 0.62500000000000 0.06250000000000 127.600 > 65 69 Te 0.11876775058094 0.12500000000000 0.56250000000000 127.600 > 65 70 Te 0.61876775058094 0.12500000000000 0.56250000000000 127.600 > 65 71 Te 0.11876775058094 0.62500000000000 0.56250000000000 127.600 > 65 72 Te 0.61876775058094 0.62500000000000 0.56250000000000 127.600 > 65 73 Te 0.12500000000000 0.36876775058094 0.18750000000000 127.600 > 73 74 Te 0.62500000000000 0.36876775058094 0.18750000000000 127.600 > 73 75 Te 0.12500000000000 0.86876775058094 0.18750000000000 127.600 > 73 76 Te 0.62500000000000 0.86876775058094 0.18750000000000 127.600 > 73 77 Te 0.12500000000000 0.36876775058094 0.68750000000000 127.600 > 73 78 Te 0.62500000000000 0.36876775058094 0.68750000000000 127.600 > 73 79 Te 0.12500000000000 0.86876775058094 0.68750000000000 127.600 > 73 80 Te 0.62500000000000 0.86876775058094 0.68750000000000 127.600 > 73 81 Te 0.37500000000000 0.13123224941906 0.18750000000000 127.600 > 81 82 Te 0.87500000000000 0.13123224941906 0.18750000000000 127.600 > 81 83 Te 0.37500000000000 0.63123224941906 0.18750000000000 127.600 > 81 84 Te 0.87500000000000 0.63123224941906 0.18750000000000 127.600 > 81 85 Te 0.37500000000000 0.13123224941906 0.68750000000000 127.600 > 81 86 Te 0.87500000000000 0.13123224941906 0.68750000000000 127.600 > 81 87 Te 0.37500000000000 0.63123224941906 0.68750000000000 127.600 > 81 88 Te 0.87500000000000 0.63123224941906 0.68750000000000 127.600 > 81 89 Te 0.38123224941906 0.37500000000000 0.06250000000000 127.600 > 89 90 Te 0.88123224941906 0.37500000000000 0.06250000000000 127.600 > 89 91 Te 0.38123224941906 0.87500000000000 0.06250000000000 127.600 > 89 92 Te 0.88123224941906 0.87500000000000 0.06250000000000 127.600 > 89 93 Te 0.38123224941906 0.37500000000000 0.56250000000000 127.600 > 89 94 Te 0.88123224941906 0.37500000000000 0.56250000000000 127.600 > 89 95 Te 0.38123224941906 0.87500000000000 0.56250000000000 127.600 > 89 96 Te 0.88123224941906 0.87500000000000 0.56250000000000 127.600 > 89 97 Te 0.36876775058094 0.37500000000000 0.31250000000000 127.600 > 65 98 Te 0.86876775058094 0.37500000000000 0.31250000000000 127.600 > 65 99 Te 0.36876775058094 0.87500000000000 0.31250000000000 127.600 > 65 100 Te 0.86876775058094 0.87500000000000 0.31250000000000 127.600 > 65 101 Te 0.36876775058094 0.37500000000000 0.81250000000000 127.600 > 65 102 Te 0.86876775058094 0.37500000000000 0.81250000000000 127.600 > 65 103 Te 0.36876775058094 0.87500000000000 0.81250000000000 127.600 > 65 104 Te 0.86876775058094 0.87500000000000 0.81250000000000 127.600 > 65 105 Te 0.37500000000000 0.11876775058094 0.43750000000000 127.600 > 73 106 Te 0.87500000000000 0.11876775058094 0.43750000000000 127.600 > 73 107 Te 0.37500000000000 0.61876775058094 0.43750000000000 127.600 > 73 108 Te 0.87500000000000 0.61876775058094 0.43750000000000 127.600 > 73 109 Te 0.37500000000000 0.11876775058094 0.93750000000000 127.600 > 73 110 Te 0.87500000000000 0.11876775058094 0.93750000000000 127.600 > 73 111 Te 0.37500000000000 0.61876775058094 0.93750000000000 127.600 > 73 112 Te 0.87500000000000 0.61876775058094 0.93750000000000 127.600 > 73 113 Te 0.12500000000000 0.38123224941906 0.43750000000000 127.600 > 81 114 Te 0.62500000000000 0.38123224941906 0.43750000000000 127.600 > 81 115 Te 0.12500000000000 0.88123224941906 0.43750000000000 127.600 > 81 116 Te 0.62500000000000 0.88123224941906 0.43750000000000 127.600 > 81 117 Te 0.12500000000000 0.38123224941906 0.93750000000000 127.600 > 81 118 Te 0.62500000000000 0.38123224941906 0.93750000000000 127.600 > 81 119 Te 0.12500000000000 0.88123224941906 0.93750000000000 127.600 > 81 120 Te 0.62500000000000 0.88123224941906 0.93750000000000 127.600 > 81 121 Te 0.13123224941906 0.12500000000000 0.31250000000000 127.600 > 89 122 Te 0.63123224941906 0.12500000000000 0.31250000000000 127.600 > 89 123 Te 0.13123224941906 0.62500000000000 0.31250000000000 127.600 > 89 124 Te 0.63123224941906 0.62500000000000 0.31250000000000 127.600 > 89 125 Te 0.13123224941906 0.12500000000000 0.81250000000000 127.600 > 89 126 Te 0.63123224941906 0.12500000000000 0.81250000000000 127.600 > 89 127 Te 0.13123224941906 0.62500000000000 0.81250000000000 127.600 > 89 128 Te 0.63123224941906 0.62500000000000 0.81250000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6997466 0.0000000 0.0000000 0.0000000 10.6997466 0.0000000 0.0000000 0.0000000 10.2955120 -------------------------- Born effective charges -------------------------- 1 Al 2.3223127 -0.1488612 0.0000000 0.1488612 2.3223127 0.0000000 0.0000000 0.0000000 2.4563956 2 Al 2.3223127 0.1488612 0.0000000 -0.1488612 2.3223127 0.0000000 0.0000000 0.0000000 2.4563956 3 Cu 0.7575971 -0.0807346 0.0000000 0.0807346 0.7575971 0.0000000 0.0000000 0.0000000 0.7222809 4 Cu 0.7575971 0.0807346 0.0000000 -0.0807346 0.7575971 0.0000000 0.0000000 0.0000000 0.7222809 5 Te -1.3912232 0.0000000 0.0000000 0.0000000 -1.6886866 0.6080921 0.0000000 0.5404366 -1.5893382 6 Te -1.6886866 0.0000000 0.6080921 0.0000000 -1.3912232 0.0000000 0.5404366 0.0000000 -1.5893382 7 Te -1.6886866 0.0000000 -0.6080921 0.0000000 -1.3912232 0.0000000 -0.5404366 0.0000000 -1.5893382 8 Te -1.3912232 0.0000000 0.0000000 0.0000000 -1.6886866 -0.6080921 0.0000000 -0.5404366 -1.5893382 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yzy) -0.00000003 (yzy) -0.00000003 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 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: 0.69, Number of G-points: 297, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 65 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 1.692 ( 0.000 -0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 -0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 -0.000 0.000) 0.000 4.683 ( -0.000 0.000 0.000) 0.000 4.683 ( -0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.313 ( -0.000 0.000 0.000) 0.000 5.313 ( 0.000 -0.000 0.000) 0.000 5.431 ( 0.000 -0.000 0.000) 0.000 8.564 ( -0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 8.747 ( -0.000 0.000 0.000) 0.000 9.386 ( 0.000 0.000 0.000) 0.000 9.386 ( 0.000 0.000 0.000) 0.000 9.497 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 17.986 0.000 0.854) 18.007 1.080 ( 16.019 0.000 12.935) 20.589 1.691 ( 8.687 0.000 3.443) 9.344 1.830 ( 1.663 0.000 -0.073) 1.664 1.846 ( 18.074 0.000 9.926) 20.620 2.097 ( 1.624 -0.000 -1.932) 2.524 2.228 ( -1.880 -0.000 -2.270) 2.948 2.348 ( 1.980 -0.000 -5.639) 5.977 2.557 ( 1.946 0.000 0.077) 1.948 3.857 ( -10.582 -0.000 -1.698) 10.717 4.018 ( -5.525 0.000 3.472) 6.525 4.168 ( -4.166 -0.000 -7.497) 8.577 4.782 ( 3.144 -0.000 -0.857) 3.259 4.873 ( 4.787 0.000 1.633) 5.058 5.027 ( -3.284 0.000 3.869) 5.075 5.326 ( -0.186 -0.000 -0.637) 0.664 5.334 ( 0.641 0.000 0.067) 0.645 5.414 ( -0.746 -0.000 -0.339) 0.819 8.577 ( -4.718 0.000 6.155) 7.755 8.715 ( -0.340 -0.000 -1.433) 1.473 8.948 ( 3.978 -0.000 -1.146) 4.140 9.268 ( -7.603 -0.000 -0.557) 7.623 9.437 ( -1.683 0.000 4.549) 4.850 9.810 ( 3.245 0.000 -0.683) 3.316 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 0.000 0.000) 0.000 1.555 ( -0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.922 ( -0.000 -0.000 -0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.498 ( -0.000 -0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.147 ( -0.000 -0.000 -0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.845 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.919 ( 0.000 0.000 0.000) 0.000 9.255 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.888 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 11.586 11.586 -0.000) 16.386 0.693 ( 16.269 16.269 0.000) 23.007 1.199 ( 27.014 27.014 0.000) 38.203 1.714 ( 0.678 0.678 0.000) 0.958 1.838 ( 3.318 3.318 0.000) 4.692 2.156 ( -5.102 -5.102 0.000) 7.216 2.298 ( -1.496 -1.496 -0.000) 2.115 2.418 ( -0.997 -0.997 -0.000) 1.410 2.492 ( -0.860 -0.860 0.000) 1.216 4.014 ( -2.840 -2.840 0.000) 4.017 4.020 ( -1.639 -1.639 0.000) 2.317 4.325 ( -3.521 -3.521 -0.000) 4.979 4.745 ( 1.983 1.983 -0.000) 2.804 4.782 ( 3.504 3.504 -0.000) 4.956 5.024 ( -2.017 -2.017 -0.000) 2.853 5.327 ( -0.371 -0.371 0.000) 0.524 5.333 ( 0.830 0.830 -0.000) 1.174 5.431 ( -0.242 -0.242 0.000) 0.342 8.530 ( -1.080 -1.080 0.000) 1.527 8.762 ( 0.553 0.553 0.000) 0.783 8.894 ( 2.176 2.176 0.000) 3.077 9.371 ( -4.074 -4.074 0.000) 5.761 9.438 ( 1.383 1.383 0.000) 1.957 9.755 ( -0.987 -0.987 -0.000) 1.396 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 11.721 0.901 0.423) 11.763 1.336 ( 14.512 -0.472 3.683) 14.979 1.658 ( -2.406 -2.733 1.222) 3.841 1.711 ( -4.309 -3.507 1.127) 5.669 2.026 ( 1.094 -7.377 -5.049) 9.006 2.145 ( -3.629 -6.113 -2.655) 7.589 2.377 ( 0.836 -4.878 3.601) 6.121 2.503 ( -0.674 -1.634 -0.530) 1.846 2.597 ( 22.120 11.033 10.954) 27.037 3.700 ( -9.545 6.833 -6.731) 13.532 3.921 ( -4.207 2.534 1.452) 5.121 4.075 ( -2.983 -1.134 -3.641) 4.841 4.856 ( 2.073 0.906 -1.170) 2.547 4.917 ( -0.994 -0.275 1.403) 1.741 5.000 ( 2.444 -0.122 2.651) 3.607 5.309 ( -0.765 -0.541 -0.763) 1.208 5.359 ( 0.230 0.879 0.251) 0.943 5.396 ( -0.507 -0.387 -0.023) 0.638 8.536 ( -0.516 2.396 2.959) 3.842 8.716 ( -1.348 1.110 -0.815) 1.928 9.013 ( -0.058 2.266 -2.105) 3.093 9.208 ( 2.301 1.466 0.731) 2.825 9.418 ( -3.540 3.128 1.450) 4.941 9.825 ( 2.393 -3.682 -0.110) 4.393 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -11.799 1.294 0.443) 11.878 1.482 ( -9.229 -7.667 -7.401) 14.097 1.673 ( 1.146 -4.665 0.194) 4.808 1.739 ( -2.287 -5.172 -0.748) 5.704 1.937 ( 0.560 -3.749 1.864) 4.224 2.089 ( 4.616 -1.590 3.051) 5.758 2.370 ( -3.106 -1.174 4.074) 5.256 2.486 ( 0.600 -5.539 1.557) 5.785 2.889 ( -18.052 13.805 -15.531) 27.526 3.575 ( 14.885 4.856 4.604) 16.320 3.876 ( 0.203 1.954 5.782) 6.106 4.030 ( 1.606 -2.205 0.019) 2.728 4.834 ( -1.465 1.866 0.864) 2.524 4.946 ( 0.145 -0.556 -1.240) 1.366 5.063 ( 0.587 -0.561 -3.101) 3.205 5.291 ( 0.644 -0.960 0.892) 1.460 5.360 ( -0.572 0.924 0.158) 1.098 5.393 ( 0.184 0.049 0.262) 0.324 8.598 ( 2.516 1.840 -2.206) 3.819 8.692 ( 0.460 0.717 1.349) 1.595 8.978 ( -0.223 2.325 0.567) 2.403 9.217 ( -2.145 2.640 0.108) 3.403 9.469 ( 6.059 1.404 -3.308) 7.044 9.839 ( -1.156 -3.247 -1.604) 3.801 ======================= Grid point 8 (7/65) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -10.579 10.579 -7.282) 16.639 0.710 ( -7.402 7.402 -15.128) 18.397 1.494 ( -19.927 19.927 -19.338) 34.179 1.711 ( -2.406 2.406 -0.687) 3.471 1.810 ( -2.246 2.246 2.696) 4.166 2.103 ( 4.084 -4.084 3.901) 6.969 2.236 ( 0.104 -0.104 4.801) 4.803 2.404 ( -0.584 0.584 2.153) 2.305 2.473 ( -0.879 0.879 2.834) 3.095 4.039 ( 4.108 -4.108 -2.347) 6.266 4.040 ( 2.916 -2.916 -2.055) 4.608 4.218 ( 2.964 -2.964 9.512) 10.394 4.760 ( -2.098 2.098 -1.369) 3.267 4.792 ( -3.236 3.236 -0.937) 4.671 5.067 ( 1.920 -1.920 -3.484) 4.417 5.322 ( 0.017 -0.017 0.457) 0.458 5.330 ( -0.866 0.866 0.240) 1.248 5.428 ( 0.722 -0.722 0.406) 1.099 8.640 ( 3.289 -3.289 -6.123) 7.689 8.737 ( -0.874 0.874 2.194) 2.518 8.900 ( 0.021 -0.021 -2.002) 2.002 9.370 ( 4.341 -4.341 0.657) 6.174 9.487 ( -1.013 1.013 -5.034) 5.234 9.725 ( -1.683 1.683 1.002) 2.582 ======================= Grid point 9 (8/65) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 9.024 9.024 0.000) 12.763 1.299 ( 10.878 10.878 0.000) 15.384 1.684 ( -0.519 -0.519 -0.000) 0.733 1.732 ( -6.507 -6.507 -0.000) 9.203 1.957 ( -3.714 -3.714 0.000) 5.253 2.142 ( 4.095 4.095 -0.000) 5.792 2.169 ( -8.953 -8.953 0.000) 12.662 2.328 ( 9.313 9.313 -0.000) 13.171 2.510 ( 2.628 2.628 -0.000) 3.717 3.959 ( 0.613 0.613 0.000) 0.867 4.001 ( 1.129 1.129 -0.000) 1.597 4.160 ( -4.050 -4.050 0.000) 5.727 4.831 ( 1.910 1.910 0.000) 2.701 4.917 ( 2.522 2.522 -0.000) 3.566 4.934 ( -1.646 -1.646 0.000) 2.327 5.318 ( -0.123 -0.123 0.000) 0.173 5.371 ( 0.869 0.869 0.000) 1.229 5.395 ( -1.463 -1.463 -0.000) 2.069 8.533 ( 1.658 1.658 -0.000) 2.345 8.774 ( -0.183 -0.183 0.000) 0.259 9.025 ( 3.919 3.919 0.000) 5.543 9.224 ( -1.508 -1.508 0.000) 2.132 9.529 ( 2.388 2.388 0.000) 3.378 9.699 ( -1.526 -1.526 0.000) 2.157 ======================= Grid point 10 (9/65) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -5.098 -2.771 1.804) 6.077 1.439 ( 6.137 -1.389 0.261) 6.298 1.557 ( 1.443 -3.945 4.962) 6.502 1.662 ( -7.316 -10.610 -2.142) 13.065 1.826 ( 4.080 -2.468 -1.274) 4.935 1.937 ( 2.591 -8.243 -4.138) 9.581 2.089 ( -0.629 -10.590 7.563) 13.029 2.428 ( -4.138 -3.423 -4.152) 6.788 3.252 ( 16.746 10.315 8.942) 21.605 3.729 ( -8.362 11.813 -10.218) 17.717 3.929 ( -2.549 0.302 0.461) 2.608 3.995 ( -3.576 1.708 1.046) 4.098 4.876 ( -0.655 1.489 0.732) 1.783 4.928 ( 1.652 -0.572 -0.334) 1.779 5.058 ( 2.716 -0.071 -0.226) 2.726 5.249 ( -1.661 -2.685 -0.448) 3.188 5.376 ( 0.110 0.962 0.762) 1.231 5.398 ( 0.054 0.516 0.175) 0.547 8.631 ( 1.573 3.810 1.116) 4.271 8.708 ( -1.458 1.342 -0.330) 2.009 9.097 ( -0.509 5.232 -1.809) 5.559 9.295 ( 0.685 0.916 3.185) 3.384 9.472 ( 1.850 5.222 -3.515) 6.561 9.774 ( 1.474 -4.840 -0.927) 5.144 ======================= Grid point 11 (10/65) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -5.735 5.735 -1.708) 8.289 1.185 ( -3.324 3.324 -8.028) 9.304 1.617 ( 0.590 -0.590 1.274) 1.523 1.657 ( 2.948 -2.948 0.308) 4.180 1.832 ( 2.840 -2.840 1.313) 4.226 2.232 ( 1.601 -1.601 2.408) 3.305 2.300 ( 3.326 -3.326 0.839) 4.777 2.403 ( 1.375 -1.375 6.220) 6.517 2.864 ( -17.450 17.450 -17.924) 30.500 3.873 ( 1.246 -1.246 3.235) 3.683 3.901 ( 3.289 -3.289 2.356) 5.214 3.946 ( 0.917 -0.917 6.639) 6.765 4.869 ( -1.339 1.339 -1.305) 2.300 4.906 ( -1.256 1.256 -0.143) 1.782 5.070 ( 1.543 -1.543 -3.986) 4.545 5.287 ( 1.139 -1.139 1.458) 2.173 5.367 ( -1.042 1.042 0.222) 1.490 5.395 ( 0.081 -0.081 0.224) 0.252 8.648 ( 0.277 -0.277 -2.155) 2.191 8.718 ( -0.252 0.252 2.311) 2.338 8.978 ( -2.469 2.469 -1.037) 3.643 9.253 ( -0.713 0.713 0.498) 1.125 9.587 ( 1.717 -1.717 -4.562) 5.168 9.756 ( 1.350 -1.350 -2.343) 3.022 ======================= Grid point 13 (11/65) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 5.380 5.380 0.000) 7.609 1.370 ( -3.362 -3.362 -0.000) 4.754 1.468 ( -4.149 -4.149 -0.000) 5.868 1.651 ( -9.083 -9.083 0.000) 12.845 1.670 ( -12.485 -12.485 0.000) 17.657 1.808 ( -5.107 -5.107 -0.000) 7.222 2.019 ( 6.962 6.962 0.000) 9.846 2.516 ( -2.671 -2.671 -0.000) 3.778 3.042 ( 15.786 15.786 0.000) 22.325 3.924 ( -5.307 -5.307 0.000) 7.506 4.081 ( 1.828 1.828 0.000) 2.586 4.086 ( 2.211 2.211 0.000) 3.126 4.891 ( 0.035 0.035 0.000) 0.049 4.895 ( 1.056 1.056 0.000) 1.493 5.015 ( 1.988 1.988 0.000) 2.812 5.253 ( -3.217 -3.217 0.000) 4.550 5.372 ( 0.631 0.631 0.000) 0.893 5.399 ( 0.423 0.423 0.000) 0.598 8.647 ( 3.049 3.049 0.000) 4.312 8.757 ( -0.357 -0.357 0.000) 0.504 9.183 ( 3.038 3.038 0.000) 4.296 9.239 ( 1.166 1.166 0.000) 1.649 9.622 ( 1.972 1.972 0.000) 2.789 9.658 ( -0.063 -0.063 0.000) 0.089 ======================= Grid point 14 (12/65) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -1.696 1.696 1.351) 2.753 1.337 ( 0.041 -0.041 -1.359) 1.361 1.488 ( 2.491 -2.491 4.896) 6.031 1.578 ( 3.765 -3.765 2.214) 5.766 1.739 ( 5.516 -5.516 -3.270) 8.458 1.855 ( 8.113 -8.113 9.327) 14.786 2.199 ( 0.525 -0.525 -5.561) 5.611 2.230 ( 1.033 -1.033 -3.618) 3.902 3.700 ( 0.989 -0.989 4.772) 4.972 3.713 ( 1.792 -1.792 5.748) 6.282 3.777 ( -9.942 9.942 -10.358) 17.464 4.010 ( -5.068 5.068 0.198) 7.170 4.915 ( -0.151 0.151 -0.205) 0.295 4.918 ( 0.223 -0.223 0.041) 0.318 5.097 ( 0.597 -0.597 -2.419) 2.562 5.181 ( 1.956 -1.956 1.479) 3.137 5.396 ( -0.565 0.565 0.441) 0.913 5.400 ( -0.333 0.333 0.463) 0.660 8.701 ( -1.444 1.444 0.082) 2.044 8.703 ( -0.983 0.983 0.665) 1.541 9.147 ( -3.071 3.071 -2.718) 5.124 9.310 ( -1.536 1.536 3.982) 4.536 9.598 ( 1.032 -1.032 -5.518) 5.708 9.709 ( 1.877 -1.877 -0.606) 2.723 ======================= Grid point 17 (13/65) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.332 -0.332 0.000) 0.470 1.275 ( 0.332 0.332 0.000) 0.470 1.365 ( -0.027 -0.027 0.000) 0.039 1.365 ( 0.027 0.027 0.000) 0.039 1.589 ( -5.668 -5.668 0.000) 8.016 1.589 ( 5.668 5.668 -0.000) 8.016 2.324 ( -6.228 -6.228 0.000) 8.807 2.324 ( 6.228 6.228 0.000) 8.807 3.590 ( -10.558 -10.558 0.000) 14.932 3.590 ( 10.558 10.558 -0.000) 14.932 4.137 ( -0.094 -0.094 0.000) 0.134 4.137 ( 0.094 0.094 0.000) 0.134 4.911 ( -0.324 -0.324 0.000) 0.458 4.911 ( 0.324 0.324 0.000) 0.458 5.112 ( -2.993 -2.993 -0.000) 4.233 5.112 ( 2.993 2.993 0.000) 4.233 5.400 ( -0.407 -0.407 -0.000) 0.576 5.400 ( 0.407 0.407 0.000) 0.576 8.736 ( -1.056 -1.056 0.000) 1.493 8.736 ( 1.056 1.056 0.000) 1.493 9.255 ( -0.591 -0.591 0.000) 0.835 9.255 ( 0.591 0.591 0.000) 0.835 9.672 ( -0.109 -0.109 0.000) 0.154 9.672 ( 0.109 0.109 0.000) 0.154 ======================= Grid point 35 (14/65) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -21.976 0.000 -0.000) 21.976 0.488 ( -22.266 0.000 -0.000) 22.266 0.807 ( -38.145 0.000 -0.000) 38.145 1.747 ( -4.383 0.000 -0.000) 4.383 1.749 ( -4.702 0.000 -0.000) 4.702 2.215 ( 6.260 -0.000 0.000) 6.260 2.315 ( 5.473 -0.000 0.000) 5.473 2.432 ( -1.866 0.000 -0.000) 1.866 2.502 ( -1.372 0.000 -0.000) 1.372 4.037 ( 3.087 -0.000 0.000) 3.087 4.044 ( 4.934 -0.000 0.000) 4.934 4.364 ( 4.193 -0.000 0.000) 4.193 4.726 ( -2.746 0.000 -0.000) 2.746 4.740 ( -4.699 0.000 -0.000) 4.699 5.046 ( 2.369 -0.000 0.000) 2.369 5.319 ( -0.535 0.000 -0.000) 0.535 5.338 ( 0.076 -0.000 0.000) 0.076 5.428 ( 0.364 -0.000 0.000) 0.364 8.542 ( 1.955 -0.000 0.000) 1.955 8.743 ( 0.405 -0.000 0.000) 0.405 8.880 ( -3.000 0.000 -0.000) 3.000 9.389 ( -0.209 0.000 -0.000) 0.209 9.431 ( 5.979 -0.000 0.000) 5.979 9.790 ( -1.290 0.000 -0.000) 1.290 ======================= Grid point 36 (15/65) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 10.497 0.000 13.654) 17.223 0.736 ( 15.963 0.000 17.695) 23.831 1.190 ( 26.404 0.000 26.558) 37.450 1.730 ( 3.613 -0.000 -1.597) 3.950 1.740 ( 4.949 0.000 -1.067) 5.062 2.149 ( -5.910 -0.000 -5.030) 7.761 2.294 ( -3.112 -0.000 -3.509) 4.690 2.331 ( 0.182 -0.000 -7.283) 7.285 2.482 ( 5.037 -0.000 -3.597) 6.189 4.050 ( -7.199 0.000 2.445) 7.603 4.108 ( -3.060 0.000 4.580) 5.508 4.252 ( -3.559 -0.000 -10.083) 10.693 4.725 ( 2.166 0.000 0.574) 2.241 4.764 ( 5.048 0.000 1.747) 5.341 5.088 ( -2.229 0.000 3.398) 4.064 5.317 ( 0.612 -0.000 -0.289) 0.677 5.324 ( 0.727 -0.000 -0.704) 1.012 5.437 ( -1.534 -0.000 -0.070) 1.536 8.684 ( -4.134 0.000 3.988) 5.744 8.717 ( 0.068 -0.000 -2.165) 2.166 8.926 ( -5.060 0.000 6.266) 8.054 9.419 ( -5.772 -0.000 -1.142) 5.884 9.458 ( -0.493 0.000 6.261) 6.281 9.708 ( 7.990 -0.000 -2.766) 8.455 ======================= Grid point 37 (16/65) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 13.260 0.000 1.036) 13.300 1.578 ( 6.324 0.000 7.153) 9.547 1.723 ( 0.335 0.000 0.481) 0.586 1.828 ( -0.122 0.000 4.711) 4.712 1.951 ( -1.960 -0.000 -7.681) 7.927 2.123 ( 0.780 -0.000 -3.985) 4.061 2.371 ( 7.018 -0.000 -2.255) 7.371 2.548 ( 0.535 -0.000 -2.797) 2.848 2.718 ( 20.448 0.000 14.964) 25.339 3.523 ( -17.396 -0.000 -2.839) 17.626 3.854 ( -1.099 -0.000 -7.506) 7.586 4.055 ( -3.525 0.000 1.919) 4.014 4.813 ( 2.121 -0.000 -1.317) 2.496 4.952 ( -0.317 0.000 1.418) 1.453 5.069 ( -0.762 0.000 3.126) 3.217 5.301 ( -0.531 -0.000 -0.635) 0.828 5.349 ( 0.762 0.000 -0.134) 0.774 5.393 ( -0.279 -0.000 -0.508) 0.580 8.578 ( -3.927 0.000 2.404) 4.605 8.685 ( 0.228 -0.000 -1.050) 1.074 8.952 ( -1.848 -0.000 -0.909) 2.060 9.188 ( 1.995 0.000 -0.096) 1.998 9.453 ( -5.707 0.000 3.599) 6.747 9.875 ( 1.282 0.000 1.554) 2.014 ======================= Grid point 38 (17/65) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -14.863 -0.000 0.718) 14.880 1.375 ( -11.732 -0.000 -9.409) 15.039 1.689 ( 1.777 -0.000 -1.666) 2.436 1.751 ( 7.165 -0.000 -3.073) 7.796 2.118 ( -1.218 0.000 6.811) 6.919 2.215 ( -1.628 0.000 3.742) 4.081 2.381 ( -11.798 -0.000 -2.550) 12.070 2.469 ( -18.076 -0.000 -6.015) 19.051 2.559 ( 1.008 -0.000 -1.673) 1.953 3.621 ( 12.048 0.000 6.182) 13.541 3.890 ( 6.349 -0.000 -3.614) 7.306 4.088 ( 3.250 0.000 4.260) 5.359 4.846 ( -2.305 0.000 1.756) 2.897 4.920 ( 0.982 -0.000 -1.473) 1.770 5.002 ( -2.326 -0.000 -3.064) 3.847 5.315 ( 0.731 0.000 0.656) 0.982 5.348 ( -0.560 -0.000 -0.264) 0.619 5.400 ( 0.652 0.000 0.196) 0.681 8.510 ( 1.520 -0.000 -3.301) 3.634 8.703 ( 0.711 0.000 0.650) 0.963 8.988 ( 2.270 0.000 1.978) 3.011 9.191 ( -2.653 -0.000 0.175) 2.659 9.385 ( 3.288 -0.000 -2.633) 4.212 9.866 ( -2.277 0.000 0.510) 2.333 ======================= Grid point 40 (18/65) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 16.414 6.389 -0.369) 17.617 0.996 ( 15.467 -1.515 8.395) 17.664 1.685 ( 0.683 -1.909 -1.401) 2.464 1.796 ( -2.740 -3.456 -2.395) 5.019 1.959 ( 9.333 1.393 1.802) 9.606 2.100 ( 11.064 8.827 10.874) 17.849 2.252 ( -0.242 1.610 -1.465) 2.191 2.378 ( 0.615 1.199 -0.956) 1.652 2.508 ( 0.931 -3.670 0.539) 3.825 3.886 ( -8.327 2.459 -2.214) 8.960 3.999 ( -2.988 -1.701 1.331) 3.686 4.145 ( -3.645 -2.051 -7.300) 8.413 4.804 ( 2.394 1.827 0.121) 3.013 4.879 ( 4.177 0.675 0.931) 4.333 5.015 ( -2.783 -1.119 3.831) 4.865 5.319 ( -0.275 -0.362 -0.382) 0.594 5.348 ( 0.746 1.018 -0.131) 1.269 5.411 ( -0.861 -0.417 -0.415) 1.043 8.573 ( -2.781 -0.184 5.217) 5.915 8.738 ( -0.648 1.717 -1.461) 2.346 8.952 ( 4.182 0.761 -1.434) 4.486 9.259 ( -5.427 -0.818 0.028) 5.488 9.477 ( -1.857 3.238 3.345) 5.012 9.772 ( 2.567 -3.154 0.324) 4.079 ======================= Grid point 41 (19/65) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 -1.220 0.000) 1.220 1.503 ( -0.000 -4.007 0.000) 4.007 1.709 ( 0.000 -2.295 -0.000) 2.295 1.822 ( -0.000 -8.247 0.000) 8.247 1.830 ( 0.000 -1.487 -0.000) 1.487 2.054 ( 0.000 -6.674 0.000) 6.674 2.425 ( -0.000 -6.739 0.000) 6.739 2.451 ( 0.000 -4.603 -0.000) 4.603 3.246 ( 0.000 8.775 0.000) 8.775 3.252 ( -0.000 10.396 -0.000) 10.396 3.878 ( 0.000 2.687 0.000) 2.687 4.011 ( 0.000 -0.264 0.000) 0.264 4.859 ( -0.000 1.179 0.000) 1.179 4.928 ( 0.000 -0.227 0.000) 0.227 5.064 ( -0.000 -0.409 0.000) 0.409 5.283 ( 0.000 -1.163 0.000) 1.163 5.367 ( 0.000 0.699 0.000) 0.699 5.391 ( -0.000 0.245 0.000) 0.245 8.570 ( 0.000 3.181 0.000) 3.181 8.686 ( 0.000 0.202 -0.000) 0.202 8.972 ( 0.000 4.405 0.000) 4.405 9.289 ( 0.000 3.294 0.000) 3.294 9.364 ( -0.000 0.390 0.000) 0.390 9.851 ( 0.000 -3.347 0.000) 3.347 ======================= Grid point 44 (20/65) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -1.454 18.607 0.000) 18.663 1.041 ( 11.959 16.196 0.000) 20.133 1.704 ( 1.510 6.087 0.000) 6.272 1.817 ( 2.551 1.903 0.000) 3.183 1.836 ( 8.344 15.909 0.000) 17.965 2.058 ( -4.936 -2.487 -0.000) 5.527 2.270 ( 0.212 -1.344 -0.000) 1.361 2.397 ( -5.742 -1.164 -0.000) 5.858 2.481 ( -1.213 0.530 -0.000) 1.324 3.930 ( 1.716 -5.039 -0.000) 5.324 3.966 ( 1.788 -3.592 -0.000) 4.012 4.231 ( -2.520 -5.181 -0.000) 5.761 4.804 ( 0.658 3.427 0.000) 3.490 4.870 ( 1.713 4.638 0.000) 4.945 4.966 ( -1.118 -3.367 -0.000) 3.548 5.322 ( -0.349 -0.095 -0.000) 0.361 5.350 ( 0.976 0.633 0.000) 1.163 5.416 ( -0.393 -1.065 -0.000) 1.135 8.506 ( 0.950 -0.949 0.000) 1.343 8.754 ( 1.701 -1.033 0.000) 1.990 8.973 ( 1.020 4.903 0.000) 5.008 9.257 ( -1.389 -5.943 -0.000) 6.103 9.443 ( 4.524 -0.977 0.000) 4.628 9.773 ( -4.245 2.233 -0.000) 4.797 ======================= Grid point 45 (21/65) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 11.235 -0.534 3.344) 11.734 1.406 ( 5.823 3.190 -2.593) 7.128 1.575 ( -4.343 -5.290 0.454) 6.859 1.654 ( 2.955 -0.281 -3.858) 4.867 1.864 ( -0.559 -7.056 -3.939) 8.100 1.988 ( -11.062 -8.385 2.976) 14.196 2.157 ( -4.735 -13.596 6.959) 15.991 2.493 ( -1.592 -0.952 -4.428) 4.800 2.885 ( 18.355 15.199 13.572) 27.425 3.864 ( -4.767 7.784 -6.501) 11.206 3.971 ( -1.016 1.596 -2.377) 3.038 4.045 ( -1.749 -1.434 -2.319) 3.240 4.878 ( 1.503 1.073 0.009) 1.846 4.910 ( -0.865 -0.388 1.170) 1.505 5.001 ( 2.426 0.389 1.638) 2.953 5.288 ( -1.686 -1.679 -1.243) 2.685 5.376 ( -0.231 0.620 0.730) 0.985 5.391 ( 0.481 0.230 0.198) 0.569 8.599 ( 1.362 3.306 2.204) 4.200 8.740 ( -1.482 0.910 -1.007) 2.010 9.077 ( 2.897 3.708 -2.391) 5.278 9.244 ( 1.850 1.811 2.541) 3.627 9.505 ( -2.933 4.705 -1.085) 5.649 9.733 ( 2.186 -4.627 0.455) 5.138 ======================= Grid point 46 (22/65) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -7.615 2.455 2.420) 8.359 1.343 ( -10.814 -3.467 -2.327) 11.592 1.583 ( 3.168 -2.996 -0.941) 4.461 1.643 ( -1.654 -4.272 0.360) 4.595 1.809 ( -0.413 -7.103 -0.367) 7.125 2.054 ( 12.213 -2.389 -1.982) 12.601 2.265 ( 1.709 -9.618 -0.416) 9.777 2.361 ( 2.589 -5.426 5.701) 8.286 3.205 ( -14.950 15.291 -15.669) 26.511 3.709 ( 9.730 7.490 7.351) 14.311 3.917 ( -1.597 0.843 2.448) 3.042 3.979 ( -1.868 -1.830 3.634) 4.477 4.878 ( -0.343 2.038 0.038) 2.067 4.931 ( -0.137 -0.834 -0.773) 1.145 5.050 ( 0.064 -0.513 -2.830) 2.876 5.260 ( 1.294 -2.025 1.367) 2.765 5.383 ( -0.390 1.139 0.122) 1.210 5.396 ( -0.198 0.270 -0.145) 0.365 8.646 ( -0.093 2.486 -1.704) 3.015 8.711 ( 0.687 0.897 1.608) 1.965 9.041 ( -2.854 3.595 0.288) 4.599 9.288 ( -2.954 3.766 -0.489) 4.811 9.504 ( 5.591 1.666 -2.048) 6.183 9.754 ( -0.588 -4.386 -1.562) 4.693 ======================= Grid point 48 (23/65) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.685 13.034 0.000) 13.052 1.419 ( -0.017 0.142 0.000) 0.143 1.576 ( -4.988 -7.106 -0.000) 8.682 1.721 ( 3.298 3.081 0.000) 4.513 1.920 ( -7.747 -1.172 -0.000) 7.836 1.981 ( -13.178 -6.466 -0.000) 14.679 2.041 ( -11.057 -6.179 -0.000) 12.666 2.537 ( 0.479 -0.716 -0.000) 0.862 2.720 ( 14.556 21.140 0.000) 25.666 3.943 ( 4.879 -2.166 0.000) 5.338 3.996 ( 5.932 -1.922 0.000) 6.235 4.069 ( -2.479 -4.679 -0.000) 5.295 4.879 ( 0.440 2.043 0.000) 2.089 4.894 ( -0.211 -1.175 -0.000) 1.194 4.984 ( 1.060 3.490 0.000) 3.648 5.304 ( -1.420 -1.685 -0.000) 2.204 5.365 ( 0.130 -0.576 -0.000) 0.590 5.389 ( 0.264 0.527 0.000) 0.590 8.573 ( 3.791 2.096 0.000) 4.332 8.751 ( 0.954 -1.745 -0.000) 1.988 9.108 ( 3.800 2.664 0.000) 4.641 9.214 ( 1.081 1.482 0.000) 1.834 9.518 ( 5.999 -2.046 0.000) 6.338 9.730 ( -4.836 3.122 -0.000) 5.756 ======================= Grid point 49 (24/65) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -2.496 -0.786 3.473) 4.348 1.401 ( -1.139 -2.373 4.101) 4.874 1.476 ( -3.013 -4.270 3.220) 6.138 1.491 ( 1.810 -3.299 0.692) 3.826 1.653 ( -0.020 -9.381 5.681) 10.967 1.760 ( 1.049 -10.429 2.622) 10.805 2.060 ( 7.684 5.803 -8.083) 12.572 2.336 ( -5.862 -5.447 -8.002) 11.317 3.477 ( 12.211 10.739 9.834) 19.004 3.839 ( -5.690 -5.980 4.440) 9.373 3.947 ( -5.830 8.088 -8.819) 13.311 4.068 ( -0.255 2.429 -3.214) 4.037 4.902 ( 0.316 0.891 0.365) 1.014 4.918 ( 0.655 -0.333 0.005) 0.735 5.066 ( 2.299 1.068 -0.281) 2.551 5.181 ( -1.968 -3.633 -0.291) 4.142 5.396 ( 0.319 0.862 0.766) 1.196 5.407 ( -0.092 0.332 0.381) 0.513 8.700 ( 0.928 2.622 0.653) 2.857 8.733 ( -1.136 0.861 -0.346) 1.467 9.192 ( -0.699 3.958 -1.513) 4.295 9.305 ( 1.625 -0.488 3.281) 3.694 9.578 ( -0.031 4.306 -3.875) 5.793 9.687 ( 1.273 -3.120 -1.056) 3.531 ======================= Grid point 52 (25/65) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -2.361 -0.941 -0.000) 2.542 1.337 ( -4.136 0.307 -0.000) 4.148 1.438 ( -6.124 -5.096 -0.000) 7.967 1.489 ( -10.243 -4.980 -0.000) 11.389 1.548 ( -3.819 7.618 0.000) 8.522 1.760 ( -10.236 -0.043 -0.000) 10.236 2.166 ( 8.658 6.118 0.000) 10.602 2.423 ( -3.384 -6.192 -0.000) 7.057 3.362 ( 10.982 14.659 0.000) 18.317 3.790 ( -8.391 -7.088 -0.000) 10.984 4.071 ( 5.995 -3.099 0.000) 6.749 4.076 ( 5.697 -3.248 0.000) 6.558 4.897 ( 1.109 0.599 0.000) 1.261 4.918 ( -0.472 0.854 0.000) 0.976 5.070 ( 1.003 3.271 0.000) 3.421 5.185 ( -3.748 -2.865 -0.000) 4.718 5.386 ( 0.917 0.525 0.000) 1.057 5.402 ( 0.179 -0.158 0.000) 0.239 8.692 ( 3.026 1.193 0.000) 3.252 8.737 ( 0.803 -1.516 -0.000) 1.715 9.222 ( 3.086 0.634 0.000) 3.150 9.256 ( 0.156 0.089 0.000) 0.180 9.625 ( 4.267 1.225 0.000) 4.439 9.701 ( -2.901 1.149 -0.000) 3.120 ======================= Grid point 56 (26/65) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -1.098 -3.484 -0.792) 3.738 1.478 ( -2.663 4.379 -1.630) 5.379 1.616 ( -1.261 1.597 -5.973) 6.310 1.752 ( 1.065 6.200 -3.243) 7.077 1.958 ( -10.377 -5.268 7.915) 14.074 2.124 ( -7.413 -0.945 4.188) 8.567 2.329 ( -10.187 -4.265 -6.340) 12.734 2.478 ( -1.366 -1.683 0.442) 2.213 3.072 ( 6.363 22.331 -5.876) 23.952 3.481 ( 10.716 -11.606 10.957) 19.225 3.828 ( 5.544 -4.844 -4.505) 8.631 4.030 ( -1.975 -0.981 1.261) 2.540 4.845 ( 1.272 -1.831 -0.948) 2.423 4.939 ( -0.426 2.307 0.713) 2.452 5.062 ( -0.186 2.937 -0.125) 2.945 5.289 ( -1.133 -1.010 0.481) 1.593 5.359 ( 0.578 -0.145 -0.604) 0.848 5.390 ( 0.207 -0.161 -0.074) 0.273 8.555 ( 3.058 2.207 -1.084) 3.924 8.688 ( 0.434 -1.252 0.075) 1.327 8.986 ( 4.748 -0.912 0.976) 4.933 9.277 ( 0.822 -1.181 -0.667) 1.586 9.384 ( 2.860 4.333 1.268) 5.344 9.867 ( -3.534 1.506 1.169) 4.015 ======================= Grid point 60 (27/65) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -0.534 -2.959 3.211) 4.399 1.434 ( -8.326 -5.953 4.815) 11.311 1.560 ( -3.934 0.454 -5.764) 6.993 1.630 ( -2.272 2.695 2.345) 4.234 1.872 ( -6.889 -0.228 1.740) 7.109 2.019 ( -4.653 4.407 -4.364) 7.754 2.143 ( -0.325 4.746 -5.111) 6.983 2.339 ( -4.935 -4.253 -0.752) 6.557 3.507 ( 13.782 -11.185 12.185) 21.529 3.589 ( 5.187 13.968 -3.218) 15.243 3.862 ( 4.855 -4.839 -3.548) 7.719 3.909 ( -5.373 -3.182 -2.503) 6.728 4.876 ( 2.572 0.698 -0.115) 2.668 4.943 ( -1.306 -0.553 0.402) 1.475 5.109 ( -0.615 2.117 2.485) 3.322 5.233 ( -2.468 0.215 -1.173) 2.741 5.376 ( 1.154 -0.217 -0.419) 1.246 5.393 ( 0.393 -0.411 -0.349) 0.667 8.657 ( 2.231 0.783 -0.394) 2.397 8.684 ( 0.992 -0.690 -0.713) 1.403 9.073 ( 3.908 -1.530 2.922) 5.114 9.257 ( 2.937 -2.744 -2.757) 4.874 9.583 ( 2.000 6.959 4.197) 8.369 9.790 ( -5.040 0.124 1.565) 5.278 ======================= Grid point 63 (28/65) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 3.821 -6.809 7.501) 10.828 1.246 ( -7.727 -11.854 12.350) 18.782 1.655 ( -2.512 -1.930 -1.531) 3.518 1.733 ( -4.323 0.248 -3.102) 5.327 1.912 ( -4.328 -1.041 -2.544) 5.127 2.173 ( 4.976 1.103 -4.398) 6.732 2.305 ( 3.544 -2.583 -3.967) 5.914 2.443 ( 0.597 -6.228 -1.757) 6.498 2.514 ( 12.466 -15.836 14.743) 24.971 3.862 ( 0.486 10.931 -1.341) 11.023 3.904 ( 0.361 4.107 -9.753) 10.589 4.071 ( -6.107 2.208 1.732) 6.721 4.812 ( 3.100 -0.704 0.565) 3.228 4.904 ( -0.401 -3.790 1.300) 4.027 5.100 ( -1.108 2.422 3.945) 4.760 5.304 ( -0.551 0.516 -0.999) 1.252 5.344 ( 1.009 -0.937 -0.264) 1.402 5.398 ( -0.135 0.350 -0.850) 0.930 8.655 ( -0.375 2.185 1.343) 2.592 8.700 ( 1.196 0.017 -1.927) 2.268 8.955 ( -0.097 -0.520 2.493) 2.548 9.247 ( 0.044 4.162 -1.284) 4.355 9.580 ( 1.471 4.366 6.127) 7.665 9.804 ( -2.409 -2.188 2.789) 4.285 ======================= Grid point 69 (29/65) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -19.042 0.000 -0.000) 19.042 0.921 ( -18.890 0.000 -0.000) 18.890 1.570 ( -33.361 0.000 -0.000) 33.361 1.811 ( 1.480 -0.000 0.000) 1.480 1.811 ( -1.209 0.000 -0.000) 1.209 2.127 ( -0.212 0.000 -0.000) 0.212 2.236 ( 0.553 -0.000 0.000) 0.553 2.457 ( -0.686 0.000 -0.000) 0.686 2.515 ( 0.096 -0.000 0.000) 0.096 3.908 ( 7.701 -0.000 0.000) 7.701 3.945 ( 5.685 -0.000 0.000) 5.685 4.258 ( 5.679 -0.000 0.000) 5.679 4.799 ( -3.925 0.000 -0.000) 3.925 4.851 ( -5.509 0.000 -0.000) 5.509 4.978 ( 3.913 -0.000 0.000) 3.913 5.332 ( -0.613 0.000 -0.000) 0.613 5.334 ( 0.314 -0.000 0.000) 0.314 5.417 ( 0.634 -0.000 0.000) 0.634 8.496 ( 2.127 -0.000 0.000) 2.127 8.731 ( 0.802 -0.000 0.000) 0.802 8.966 ( -4.882 0.000 -0.000) 4.882 9.274 ( 8.087 -0.000 0.000) 8.087 9.387 ( 0.623 -0.000 0.000) 0.623 9.827 ( -2.167 0.000 -0.000) 2.167 ======================= Grid point 70 (30/65) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -0.000 0.000 23.512) 23.512 0.518 ( -0.000 0.000 23.512) 23.512 0.810 ( -0.000 0.000 37.825) 37.825 1.682 ( 0.000 -0.000 -1.059) 1.059 1.682 ( 0.000 -0.000 -1.059) 1.059 2.257 ( 0.000 -0.000 -4.934) 4.934 2.327 ( 0.000 -0.000 -6.157) 6.157 2.327 ( 0.000 -0.000 -6.157) 6.157 2.394 ( 0.000 -0.000 -7.054) 7.054 4.120 ( -0.000 0.000 4.520) 4.520 4.151 ( -0.000 0.000 4.709) 4.709 4.295 ( 0.000 -0.000 -10.683) 10.683 4.700 ( -0.000 0.000 1.481) 1.481 4.700 ( -0.000 0.000 1.481) 1.481 5.112 ( -0.000 0.000 3.275) 3.275 5.310 ( 0.000 -0.000 -0.319) 0.319 5.310 ( 0.000 -0.000 -0.319) 0.319 5.464 ( 0.000 -0.000 -0.958) 0.958 8.715 ( 0.000 -0.000 -2.805) 2.805 8.715 ( 0.000 -0.000 -2.805) 2.805 9.183 ( -0.000 0.000 1.985) 1.985 9.462 ( -0.000 0.000 6.951) 6.951 9.462 ( -0.000 0.000 6.951) 6.951 9.483 ( 0.000 -0.000 -1.355) 1.355 ======================= Grid point 71 (31/65) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 8.431 0.000 9.221) 12.494 1.367 ( 12.429 0.000 12.749) 17.805 1.687 ( 1.959 -0.000 -1.312) 2.357 1.803 ( 3.746 -0.000 -2.265) 4.378 1.969 ( 2.097 -0.000 -3.250) 3.868 2.096 ( 1.469 -0.000 -4.604) 4.833 2.241 ( 5.076 -0.000 -1.864) 5.407 2.302 ( 16.392 0.000 14.715) 22.028 2.491 ( 5.529 -0.000 -5.857) 8.054 3.857 ( -13.846 -0.000 0.622) 13.860 3.902 ( -4.091 -0.000 -12.266) 12.930 4.142 ( -4.373 0.000 3.988) 5.918 4.774 ( 1.573 0.000 0.003) 1.573 4.909 ( 4.049 0.000 1.675) 4.382 5.112 ( -2.733 0.000 3.871) 4.739 5.310 ( -0.197 -0.000 -0.812) 0.836 5.332 ( 0.875 -0.000 -0.257) 0.912 5.400 ( -0.502 -0.000 -1.084) 1.194 8.659 ( -1.578 -0.000 -0.337) 1.614 8.685 ( -1.026 -0.000 -0.430) 1.113 8.961 ( -1.178 0.000 3.022) 3.244 9.247 ( -6.397 -0.000 -1.480) 6.566 9.560 ( -4.305 0.000 6.610) 7.889 9.832 ( 3.001 0.000 2.902) 4.175 ======================= Grid point 72 (32/65) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 1.076 -0.000 -1.299) 1.686 1.520 ( -3.159 -0.000 -3.337) 4.595 1.616 ( -1.640 -0.000 -5.891) 6.115 1.740 ( -4.308 -0.000 -5.709) 7.152 2.084 ( 3.941 0.000 9.190) 10.000 2.207 ( 2.593 0.000 5.204) 5.814 2.460 ( 6.100 -0.000 -3.078) 6.833 2.479 ( -1.323 -0.000 -2.293) 2.648 3.003 ( -25.326 -0.000 -3.883) 25.622 3.352 ( 13.798 0.000 10.954) 17.617 3.762 ( 5.961 -0.000 -6.844) 9.076 4.051 ( -0.243 0.000 2.261) 2.274 4.831 ( 2.372 -0.000 -1.017) 2.580 4.943 ( -2.520 0.000 0.879) 2.669 5.064 ( -2.978 -0.000 -0.329) 2.996 5.300 ( 0.655 0.000 0.442) 0.790 5.353 ( 0.145 -0.000 -0.508) 0.528 5.388 ( 0.440 0.000 -0.032) 0.441 8.520 ( -2.478 -0.000 -1.011) 2.676 8.686 ( 0.978 0.000 -0.110) 0.984 8.930 ( 1.263 0.000 0.774) 1.481 9.266 ( 2.093 0.000 0.902) 2.279 9.356 ( -5.494 -0.000 -0.368) 5.506 9.906 ( -1.433 0.000 1.335) 1.958 ======================= Grid point 78 (33/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 7.072 7.072 6.586) 11.975 1.201 ( 11.650 11.650 -6.835) 17.836 1.645 ( -1.484 -1.484 -1.970) 2.879 1.693 ( -5.728 -5.728 -2.690) 8.536 1.893 ( -3.153 -3.153 -3.786) 5.849 2.215 ( -6.241 -6.241 2.969) 9.313 2.251 ( -4.866 -4.866 5.123) 8.579 2.491 ( 1.220 1.220 -2.164) 2.768 2.500 ( 17.312 17.312 15.279) 28.859 3.929 ( -0.404 -0.404 -2.472) 2.537 3.965 ( -0.049 -0.049 -3.056) 3.057 4.092 ( -2.702 -2.702 -5.938) 7.062 4.843 ( 1.739 1.739 1.063) 2.680 4.905 ( 1.571 1.571 -0.215) 2.232 4.987 ( -1.134 -1.134 3.687) 4.020 5.311 ( -0.579 -0.579 -0.766) 1.122 5.370 ( 0.941 0.941 -0.060) 1.333 5.395 ( -0.897 -0.897 0.081) 1.271 8.577 ( 0.660 0.660 3.628) 3.746 8.759 ( -0.062 -0.062 -1.398) 1.401 8.997 ( 3.610 3.610 -2.024) 5.492 9.240 ( -0.804 -0.804 1.248) 1.688 9.534 ( 1.079 1.079 0.820) 1.732 9.714 ( -1.303 -1.303 1.440) 2.339 ======================= Grid point 79 (34/65) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 0.005 -0.000) 0.005 1.425 ( -0.000 -3.069 0.000) 3.069 1.641 ( -0.000 -8.094 -0.000) 8.094 1.643 ( 0.000 -3.815 -0.000) 3.815 1.792 ( -0.000 -1.467 0.000) 1.467 1.871 ( 0.000 -10.014 0.000) 10.014 2.238 ( 0.000 -10.492 0.000) 10.492 2.327 ( 0.000 -7.106 -0.000) 7.106 3.471 ( -0.000 11.867 -0.000) 11.867 3.499 ( 0.000 12.182 0.000) 12.182 3.937 ( 0.000 2.401 -0.000) 2.401 4.000 ( 0.000 -0.898 0.000) 0.898 4.887 ( 0.000 1.264 0.000) 1.264 4.922 ( 0.000 -0.278 0.000) 0.278 5.055 ( -0.000 -0.234 -0.000) 0.234 5.244 ( 0.000 -2.620 0.000) 2.620 5.386 ( 0.000 1.053 0.000) 1.053 5.400 ( 0.000 0.590 0.000) 0.590 8.648 ( 0.000 3.785 0.000) 3.785 8.701 ( -0.000 1.149 -0.000) 1.149 9.073 ( 0.000 4.874 0.000) 4.874 9.373 ( 0.000 0.214 -0.000) 0.214 9.389 ( 0.000 6.014 0.000) 6.014 9.762 ( 0.000 -4.753 0.000) 4.753 ======================= Grid point 82 (35/65) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -2.634 14.773 0.000) 15.006 1.331 ( 6.828 10.343 0.000) 12.393 1.653 ( -2.435 -6.409 -0.000) 6.856 1.690 ( -0.889 -4.393 -0.000) 4.482 2.087 ( -7.778 3.792 -0.000) 8.654 2.218 ( -7.539 -3.744 -0.000) 8.417 2.274 ( -7.399 3.193 -0.000) 8.059 2.478 ( 6.279 20.252 0.000) 21.203 2.511 ( 1.362 1.838 0.000) 2.288 3.811 ( 6.256 -6.289 0.000) 8.871 3.867 ( 5.623 -6.014 0.000) 8.233 4.122 ( -1.910 -4.925 -0.000) 5.283 4.873 ( 0.132 1.555 0.000) 1.560 4.899 ( -0.241 -1.360 -0.000) 1.381 4.968 ( 0.568 4.620 0.000) 4.655 5.318 ( -0.343 -0.497 -0.000) 0.604 5.355 ( 0.783 -0.186 0.000) 0.805 5.396 ( -0.570 -0.620 -0.000) 0.842 8.501 ( 2.771 0.737 0.000) 2.867 8.725 ( 1.229 -1.685 -0.000) 2.086 9.039 ( 2.497 -0.830 0.000) 2.631 9.198 ( 0.450 2.859 0.000) 2.894 9.404 ( 4.415 -2.528 0.000) 5.087 9.829 ( -4.099 2.838 -0.000) 4.985 ======================= Grid point 83 (36/65) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 4.866 4.866 1.411) 7.025 1.421 ( -0.894 -0.894 3.723) 3.932 1.468 ( -3.820 -3.820 1.232) 5.541 1.638 ( -4.502 -4.502 -2.515) 6.846 1.782 ( -1.901 -1.901 -4.367) 5.128 1.791 ( -11.160 -11.160 9.395) 18.368 1.948 ( -0.887 -0.887 -1.095) 1.665 2.442 ( -3.953 -3.953 -7.097) 9.034 3.198 ( 14.412 14.412 12.825) 24.082 3.932 ( -2.666 -2.666 0.686) 3.832 4.019 ( 1.870 1.870 -6.042) 6.596 4.023 ( 0.864 0.864 -5.017) 5.163 4.899 ( 0.895 0.895 0.389) 1.324 4.902 ( -0.208 -0.208 0.850) 0.900 5.022 ( 1.660 1.660 0.752) 2.465 5.238 ( -2.924 -2.924 -1.194) 4.305 5.387 ( 0.504 0.504 1.029) 1.251 5.402 ( 0.531 0.531 0.238) 0.788 8.662 ( 2.575 2.575 1.341) 3.880 8.748 ( -0.198 -0.198 -0.874) 0.918 9.157 ( 3.549 3.549 -2.074) 5.431 9.276 ( 1.150 1.150 3.323) 3.700 9.582 ( 1.449 1.449 -3.411) 3.979 9.664 ( -0.762 -0.762 0.574) 1.221 ======================= Grid point 84 (37/65) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -2.793 2.793 -1.306) 4.160 1.398 ( -5.738 5.738 7.613) 11.127 1.530 ( 3.042 -3.042 -4.019) 5.888 1.578 ( 1.761 -1.761 2.204) 3.326 1.684 ( 3.630 -3.630 0.763) 5.190 1.975 ( 8.197 -8.197 -4.993) 12.622 2.049 ( 6.002 -6.002 -7.770) 11.508 2.243 ( 5.707 -5.707 9.213) 12.248 3.498 ( -12.477 12.477 -14.492) 22.833 3.859 ( -0.603 0.603 8.348) 8.391 3.862 ( -0.732 0.732 7.572) 7.643 3.984 ( -0.543 0.543 -1.859) 2.011 4.908 ( -0.532 0.532 -0.407) 0.856 4.916 ( 0.320 -0.320 -0.340) 0.566 5.050 ( -0.588 0.588 -1.920) 2.092 5.210 ( 2.464 -2.464 1.352) 3.737 5.403 ( -0.406 0.406 -0.334) 0.664 5.404 ( -0.655 0.655 0.168) 0.941 8.692 ( -1.723 1.723 -1.092) 2.670 8.724 ( -0.330 0.330 1.232) 1.317 9.123 ( -3.930 3.930 0.546) 5.585 9.349 ( -1.545 1.545 -1.814) 2.840 9.522 ( 0.147 -0.147 0.366) 0.420 9.684 ( 1.726 -1.726 -1.349) 2.789 ======================= Grid point 86 (38/65) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -3.233 -0.940 -0.000) 3.367 1.417 ( -3.319 1.529 -0.000) 3.655 1.505 ( -1.729 3.251 0.000) 3.682 1.716 ( -9.077 -2.731 -0.000) 9.478 1.807 ( -15.780 -5.871 -0.000) 16.837 1.991 ( -10.786 2.329 -0.000) 11.035 2.008 ( 2.584 3.266 0.000) 4.164 2.471 ( -1.293 -5.563 -0.000) 5.711 3.151 ( 8.798 19.929 0.000) 21.785 3.874 ( 7.360 -4.559 0.000) 8.658 3.913 ( 9.382 -6.137 0.000) 11.211 3.963 ( -3.005 -5.202 -0.000) 6.008 4.867 ( 1.668 -0.410 0.000) 1.717 4.932 ( -0.807 1.880 0.000) 2.046 5.061 ( 0.089 3.817 0.000) 3.818 5.256 ( -2.776 -2.434 -0.000) 3.692 5.365 ( 0.924 0.323 0.000) 0.978 5.395 ( 0.410 0.005 0.000) 0.410 8.617 ( 3.936 2.013 0.000) 4.421 8.711 ( 1.423 -1.868 0.000) 2.348 9.122 ( 6.032 -0.220 0.000) 6.036 9.259 ( -0.385 0.343 -0.000) 0.516 9.512 ( 5.991 2.846 0.000) 6.633 9.787 ( -4.915 2.001 -0.000) 5.306 ======================= Grid point 87 (39/65) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -2.308 -2.308 4.370) 5.455 1.351 ( 2.308 2.308 4.370) 5.455 1.444 ( -0.994 -0.994 6.660) 6.806 1.444 ( 0.994 0.994 6.660) 6.806 1.589 ( -3.976 -3.976 1.987) 5.963 1.589 ( 3.976 3.976 1.987) 5.963 2.204 ( -7.032 -7.032 -10.415) 14.401 2.204 ( 7.032 7.032 -10.415) 14.401 3.683 ( -8.833 -8.833 8.071) 14.872 3.683 ( 8.833 8.833 8.071) 14.872 4.065 ( -0.001 -0.001 -6.569) 6.569 4.065 ( 0.001 0.001 -6.569) 6.569 4.913 ( -0.244 -0.244 0.138) 0.372 4.913 ( 0.244 0.244 0.138) 0.372 5.109 ( -2.719 -2.719 -0.190) 3.851 5.109 ( 2.719 2.719 -0.190) 3.851 5.408 ( -0.281 -0.281 0.616) 0.733 5.408 ( 0.281 0.281 0.616) 0.733 8.735 ( -0.763 -0.763 -0.020) 1.079 8.735 ( 0.763 0.763 -0.020) 1.079 9.266 ( -1.391 -1.391 0.866) 2.149 9.266 ( 1.391 1.391 0.866) 2.149 9.641 ( -0.737 -0.737 -2.399) 2.615 9.641 ( 0.737 0.737 -2.399) 2.615 ======================= Grid point 92 (40/65) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -5.044 0.858 0.000) 5.117 1.351 ( -0.858 5.044 0.000) 5.117 1.428 ( -5.826 0.202 0.000) 5.830 1.428 ( -0.202 5.826 0.000) 5.830 1.781 ( -11.962 1.599 -0.000) 12.069 1.781 ( -1.599 11.962 0.000) 12.069 2.265 ( -3.484 -8.569 -0.000) 9.250 2.265 ( 8.569 3.484 0.000) 9.250 3.646 ( -12.491 -6.299 -0.000) 13.990 3.646 ( 6.299 12.491 0.000) 13.990 3.952 ( 8.291 -8.304 0.000) 11.734 3.952 ( 8.304 -8.291 0.000) 11.734 4.917 ( -1.305 -1.089 -0.000) 1.700 4.917 ( 1.089 1.305 0.000) 1.700 5.145 ( -3.134 -0.361 0.000) 3.155 5.145 ( 0.361 3.134 0.000) 3.155 5.392 ( -0.033 -0.787 -0.000) 0.788 5.392 ( 0.787 0.033 0.000) 0.788 8.697 ( 0.556 -2.194 -0.000) 2.264 8.697 ( 2.194 -0.556 0.000) 2.264 9.222 ( 1.359 -2.496 0.000) 2.842 9.222 ( 2.496 -1.359 0.000) 2.842 9.691 ( -4.139 -1.193 0.000) 4.307 9.691 ( 1.193 4.139 0.000) 4.307 ======================= Grid point 96 (41/65) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.707 -5.339 4.922) 7.296 1.559 ( -2.708 0.599 0.313) 2.791 1.632 ( -2.740 -0.488 -6.489) 7.061 1.766 ( -9.381 -4.522 5.009) 11.556 1.942 ( 1.082 2.071 -0.579) 2.408 2.065 ( -3.935 -3.278 2.897) 5.884 2.237 ( -5.264 -4.005 -7.517) 10.013 2.420 ( -2.672 -4.379 -4.596) 6.888 3.212 ( 13.182 -13.939 14.695) 24.166 3.517 ( 1.927 19.924 -1.170) 20.051 3.717 ( 6.195 -5.558 -9.021) 12.274 4.046 ( -5.256 2.452 0.958) 5.878 4.821 ( 2.431 -0.426 -0.456) 2.510 4.966 ( -0.851 -0.130 0.680) 1.097 5.120 ( -0.396 2.690 2.107) 3.440 5.275 ( -1.500 -0.194 -0.549) 1.609 5.353 ( 0.941 -0.470 -0.453) 1.145 5.385 ( 0.355 -0.346 -0.431) 0.656 8.616 ( 1.561 3.057 -0.177) 3.437 8.668 ( 0.475 -0.583 -0.825) 1.116 8.994 ( 3.310 1.432 1.531) 3.917 9.206 ( 1.719 -2.842 -0.712) 3.396 9.541 ( 1.682 8.412 3.008) 9.091 9.885 ( -3.536 0.195 2.295) 4.219 ======================= Grid point 100 (42/65) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -1.560 1.560 11.444) 11.654 1.339 ( 0.266 -0.266 6.361) 6.372 1.568 ( -1.056 1.056 -3.284) 3.608 1.671 ( -0.640 0.640 0.550) 1.059 1.863 ( -0.689 0.689 4.070) 4.186 2.097 ( -2.092 2.092 -9.254) 9.715 2.221 ( 0.759 -0.759 -5.739) 5.838 2.255 ( 0.825 -0.825 -7.253) 7.346 3.219 ( 15.161 -15.161 15.557) 26.490 3.730 ( 6.577 -6.577 -9.224) 13.099 3.878 ( -6.672 6.672 -0.008) 9.436 3.889 ( -6.559 6.559 -0.325) 9.281 4.893 ( 0.942 -0.942 0.915) 1.616 4.908 ( 0.876 -0.876 0.062) 1.241 5.148 ( -1.592 1.592 3.322) 4.013 5.252 ( -1.368 1.368 -1.840) 2.670 5.363 ( 1.001 -1.001 -0.072) 1.417 5.384 ( 0.440 -0.440 -0.792) 1.008 8.660 ( 0.332 -0.332 -0.361) 0.592 8.674 ( 0.577 -0.577 -1.612) 1.806 9.043 ( 0.995 -0.995 4.500) 4.715 9.216 ( 1.042 -1.042 -2.887) 3.241 9.704 ( -3.012 3.012 5.673) 7.094 9.799 ( -2.078 2.078 1.345) 3.233 ======================= Grid point 103 (43/65) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 1.229 -1.229 17.336) 17.423 1.041 ( 3.208 -3.208 15.084) 15.751 1.629 ( 0.110 -0.110 -1.984) 1.990 1.730 ( 0.788 -0.788 -4.455) 4.592 1.883 ( 3.957 -3.957 3.568) 6.637 2.130 ( 2.935 -2.935 -5.176) 6.634 2.138 ( 10.004 -10.004 13.478) 19.540 2.310 ( 3.662 -3.662 -5.185) 7.328 2.349 ( 3.486 -3.486 -8.833) 10.115 3.938 ( -2.036 2.036 -15.460) 15.726 4.106 ( -5.346 5.346 3.985) 8.546 4.122 ( -5.677 5.677 4.013) 8.975 4.796 ( 2.062 -2.062 1.875) 3.467 4.817 ( 2.704 -2.704 1.342) 4.053 5.145 ( -1.642 1.642 3.561) 4.251 5.309 ( 0.053 -0.053 -0.793) 0.796 5.323 ( 0.946 -0.946 -0.372) 1.389 5.409 ( -0.634 0.634 -1.446) 1.701 8.674 ( 0.348 -0.348 -1.681) 1.751 8.680 ( 1.307 -1.307 -2.903) 3.442 9.010 ( -5.114 5.114 6.776) 9.911 9.339 ( -3.768 3.768 -2.178) 5.756 9.637 ( -0.676 0.676 8.512) 8.566 9.757 ( 1.782 -1.782 3.816) 4.573 ======================= Grid point 105 (44/65) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -13.292 0.000 -0.000) 13.292 1.266 ( -13.823 0.000 -0.000) 13.823 1.683 ( 6.788 -0.000 0.000) 6.788 1.703 ( 6.022 -0.000 0.000) 6.022 2.198 ( -3.825 0.000 -0.000) 3.825 2.247 ( -10.635 0.000 -0.000) 10.635 2.318 ( -19.890 0.000 -0.000) 19.890 2.462 ( 0.302 -0.000 0.000) 0.302 2.513 ( -2.089 0.000 -0.000) 2.089 3.736 ( 8.688 -0.000 0.000) 8.688 3.801 ( 8.087 -0.000 0.000) 8.087 4.142 ( 4.968 -0.000 0.000) 4.968 4.872 ( -0.793 0.000 -0.000) 0.793 4.902 ( 0.995 -0.000 0.000) 0.995 4.961 ( -5.022 0.000 -0.000) 5.022 5.324 ( 0.678 -0.000 0.000) 0.678 5.343 ( -0.384 0.000 -0.000) 0.384 5.402 ( 0.753 -0.000 0.000) 0.753 8.470 ( -0.064 0.000 -0.000) 0.064 8.710 ( 1.119 -0.000 0.000) 1.119 9.012 ( 3.073 -0.000 0.000) 3.073 9.194 ( -3.737 0.000 -0.000) 3.737 9.355 ( 2.583 -0.000 0.000) 2.583 9.876 ( -2.445 0.000 -0.000) 2.445 ======================= Grid point 107 (45/65) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -1.488 0.000 18.256) 18.317 1.104 ( 11.524 0.000 16.208) 19.887 1.644 ( 2.778 0.000 1.233) 3.040 1.700 ( 4.839 -0.000 -2.691) 5.537 1.776 ( 13.710 0.000 17.019) 21.854 2.059 ( -1.154 -0.000 -1.842) 2.174 2.150 ( 0.344 -0.000 -5.896) 5.906 2.189 ( 1.396 -0.000 -7.107) 7.243 2.342 ( 8.314 -0.000 -9.093) 12.321 3.962 ( -2.691 -0.000 -16.792) 17.006 4.132 ( -10.286 0.000 4.856) 11.374 4.224 ( -3.289 0.000 5.757) 6.630 4.747 ( 0.949 0.000 1.294) 1.605 4.806 ( 5.222 0.000 2.037) 5.606 5.163 ( -1.871 0.000 3.383) 3.866 5.306 ( 0.424 -0.000 -0.631) 0.760 5.313 ( 0.936 -0.000 -0.474) 1.049 5.417 ( -1.055 -0.000 -1.712) 2.011 8.655 ( 0.640 -0.000 -2.969) 3.037 8.675 ( 2.065 -0.000 -2.695) 3.395 9.085 ( -9.598 0.000 6.736) 11.726 9.381 ( -5.312 -0.000 -2.401) 5.829 9.628 ( -2.151 0.000 9.105) 9.356 9.742 ( 5.602 0.000 5.271) 7.692 ======================= Grid point 108 (46/65) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 6.320 0.000 5.459) 8.351 1.594 ( -1.212 -0.000 -3.249) 3.467 1.656 ( -0.543 -0.000 -7.353) 7.373 1.840 ( -3.756 -0.000 -4.036) 5.514 1.965 ( 7.084 0.000 8.242) 10.868 2.119 ( 5.177 0.000 3.961) 6.518 2.299 ( 8.613 -0.000 -4.142) 9.557 2.448 ( 4.560 -0.000 -6.396) 7.855 3.048 ( 15.041 0.000 15.919) 21.901 3.499 ( -21.943 -0.000 0.075) 21.943 3.645 ( 4.940 -0.000 -11.690) 12.690 4.104 ( -4.574 0.000 2.009) 4.996 4.792 ( 1.205 -0.000 -0.679) 1.383 4.976 ( -0.057 0.000 0.790) 0.792 5.124 ( -2.861 0.000 1.923) 3.447 5.292 ( 0.064 -0.000 -0.183) 0.194 5.342 ( 0.803 -0.000 -0.541) 0.968 5.381 ( 0.369 -0.000 -0.534) 0.649 8.599 ( -4.234 -0.000 -0.038) 4.235 8.664 ( 0.967 -0.000 -0.820) 1.268 8.955 ( -3.272 0.000 0.837) 3.378 9.188 ( 2.775 0.000 0.041) 2.775 9.522 ( -8.520 0.000 2.653) 8.924 9.923 ( -0.207 0.000 2.518) 2.526 ======================= Grid point 119 (47/65) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.000 -0.666 -0.000) 0.666 1.438 ( -0.000 1.561 0.000) 1.561 1.509 ( -0.000 -4.684 -0.000) 4.684 1.556 ( 0.000 -4.362 -0.000) 4.362 1.692 ( -0.000 -5.005 0.000) 5.005 1.790 ( 0.000 0.436 0.000) 0.436 2.026 ( 0.000 -8.097 0.000) 8.097 2.165 ( -0.000 -8.065 -0.000) 8.065 3.708 ( -0.000 10.282 -0.000) 10.282 3.729 ( 0.000 9.471 0.000) 9.471 3.955 ( 0.000 -1.054 -0.000) 1.054 3.967 ( -0.000 -2.506 0.000) 2.506 4.907 ( 0.000 0.630 -0.000) 0.630 4.918 ( 0.000 -0.159 0.000) 0.159 5.063 ( -0.000 1.144 -0.000) 1.144 5.178 ( 0.000 -3.536 0.000) 3.536 5.406 ( 0.000 0.805 0.000) 0.805 5.412 ( 0.000 0.495 0.000) 0.495 8.712 ( 0.000 2.119 0.000) 2.119 8.726 ( -0.000 0.994 -0.000) 0.994 9.174 ( 0.000 4.967 -0.000) 4.967 9.356 ( -0.000 -2.247 0.000) 2.247 9.516 ( 0.000 5.531 0.000) 5.531 9.673 ( 0.000 -3.522 0.000) 3.522 ======================= Grid point 122 (48/65) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -1.174 -0.619 -0.000) 1.328 1.460 ( -0.719 6.492 0.000) 6.532 1.537 ( -1.382 -2.687 -0.000) 3.021 1.715 ( 3.923 5.509 0.000) 6.763 2.113 ( -12.114 -4.846 -0.000) 13.048 2.130 ( -8.710 -2.701 -0.000) 9.119 2.236 ( -11.772 -1.848 -0.000) 11.916 2.478 ( 0.618 -4.229 -0.000) 4.274 3.011 ( 4.448 25.387 0.000) 25.774 3.666 ( 9.640 -7.779 0.000) 12.387 3.714 ( 8.667 -8.673 0.000) 12.261 4.046 ( -3.023 -1.831 -0.000) 3.534 4.833 ( 1.354 -1.809 0.000) 2.260 4.947 ( -0.625 2.413 0.000) 2.493 5.060 ( 0.051 4.253 0.000) 4.253 5.296 ( -1.116 -1.451 -0.000) 1.830 5.350 ( 0.481 -0.126 0.000) 0.497 5.389 ( 0.158 -0.255 -0.000) 0.300 8.541 ( 3.009 2.996 0.000) 4.246 8.688 ( 0.589 -1.679 -0.000) 1.779 8.998 ( 5.079 -1.159 0.000) 5.209 9.270 ( -0.628 -1.238 -0.000) 1.388 9.399 ( 4.309 5.627 0.000) 7.087 9.882 ( -3.706 2.102 -0.000) 4.261 ======================= Grid point 127 (49/65) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -1.589 2.306 0.000) 2.800 1.444 ( -1.789 3.079 0.000) 3.561 1.514 ( -7.045 -2.607 -0.000) 7.512 1.647 ( -12.656 -4.400 -0.000) 13.399 1.825 ( -3.756 6.881 0.000) 7.839 2.011 ( -9.631 -0.867 -0.000) 9.670 2.089 ( 7.217 3.472 0.000) 8.009 2.319 ( -1.822 -8.435 -0.000) 8.630 3.542 ( 3.455 17.338 0.000) 17.679 3.733 ( 11.635 -8.852 0.000) 14.619 3.743 ( 11.154 -10.012 0.000) 14.988 3.886 ( -9.662 -1.727 -0.000) 9.815 4.875 ( 2.719 1.119 0.000) 2.940 4.947 ( -1.477 -0.593 -0.000) 1.592 5.140 ( -0.146 3.597 0.000) 3.600 5.217 ( -3.062 -1.111 -0.000) 3.257 5.371 ( 1.163 0.093 0.000) 1.167 5.388 ( 0.349 -0.658 -0.000) 0.745 8.650 ( 2.206 0.975 0.000) 2.412 8.678 ( 1.110 -1.277 0.000) 1.692 9.122 ( 5.538 0.404 0.000) 5.552 9.211 ( 0.666 -3.733 -0.000) 3.792 9.633 ( 3.154 7.609 0.000) 8.237 9.808 ( -5.828 0.053 -0.000) 5.829 ======================= Grid point 134 (50/65) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 2.005 1.416 11.412) 11.673 1.468 ( -7.044 -7.475 7.510) 12.723 1.611 ( -2.390 -1.891 -3.058) 4.317 1.696 ( -3.618 -2.162 0.826) 4.295 1.902 ( -2.010 -3.445 1.583) 4.292 2.056 ( 4.781 0.421 -5.641) 7.407 2.164 ( 2.023 -3.325 -8.264) 9.134 2.290 ( -1.263 -7.824 -8.874) 11.898 2.907 ( 13.531 -14.774 18.856) 27.512 3.614 ( 4.078 -3.773 -14.727) 15.740 3.901 ( -1.061 16.587 1.748) 16.712 4.119 ( -8.906 4.128 2.123) 10.044 4.823 ( 3.671 0.512 0.440) 3.733 4.928 ( -0.989 -3.425 0.885) 3.673 5.173 ( -0.836 2.311 2.944) 3.835 5.280 ( -1.182 0.537 -1.252) 1.804 5.339 ( 1.154 -0.876 -0.165) 1.458 5.375 ( 0.356 -0.485 -1.184) 1.328 8.642 ( 1.224 -0.410 -1.291) 1.826 8.666 ( 0.087 -0.488 -1.313) 1.403 9.039 ( -0.392 3.298 4.479) 5.576 9.207 ( -0.027 2.874 -2.398) 3.743 9.704 ( 1.290 6.905 4.909) 8.570 9.874 ( -3.440 -1.138 3.307) 4.905 ======================= Grid point 139 (51/65) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -2.151 0.000 -0.000) 2.151 1.467 ( -6.379 0.000 -0.000) 6.379 1.554 ( 4.582 -0.000 0.000) 4.582 1.673 ( -4.443 0.000 -0.000) 4.443 2.223 ( 1.710 -0.000 0.000) 1.710 2.254 ( 3.746 -0.000 0.000) 3.746 2.424 ( 3.464 -0.000 0.000) 3.464 2.429 ( 3.581 -0.000 0.000) 3.581 2.965 ( -27.816 0.000 -0.000) 27.816 3.549 ( 9.304 -0.000 0.000) 9.304 3.610 ( 10.070 -0.000 0.000) 10.070 4.078 ( 0.558 -0.000 0.000) 0.558 4.818 ( 2.499 -0.000 0.000) 2.499 4.954 ( -2.555 0.000 -0.000) 2.555 5.060 ( -4.411 0.000 -0.000) 4.411 5.307 ( 0.886 -0.000 0.000) 0.886 5.345 ( 0.229 -0.000 0.000) 0.229 5.388 ( 0.608 -0.000 0.000) 0.608 8.507 ( -3.435 0.000 -0.000) 3.435 8.684 ( 1.376 -0.000 0.000) 1.376 8.940 ( 1.682 -0.000 0.000) 1.682 9.279 ( 4.460 -0.000 0.000) 4.460 9.350 ( -9.275 0.000 -0.000) 9.275 9.924 ( -1.982 0.000 -0.000) 1.982 ======================= Grid point 141 (52/65) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 0.000 18.681) 18.681 0.964 ( -0.000 0.000 18.681) 18.681 1.557 ( -0.000 0.000 31.545) 31.545 1.644 ( 0.000 -0.000 -2.620) 2.620 1.644 ( 0.000 -0.000 -2.620) 2.620 2.145 ( 0.000 -0.000 -3.367) 3.367 2.155 ( 0.000 -0.000 -9.611) 9.611 2.155 ( 0.000 -0.000 -9.611) 9.611 2.200 ( 0.000 -0.000 -10.615) 10.615 3.992 ( 0.000 -0.000 -17.737) 17.737 4.240 ( -0.000 0.000 6.376) 6.376 4.274 ( -0.000 0.000 6.277) 6.277 4.737 ( -0.000 0.000 1.821) 1.821 4.737 ( -0.000 0.000 1.821) 1.821 5.183 ( -0.000 0.000 3.182) 3.182 5.301 ( 0.000 -0.000 -0.505) 0.505 5.301 ( 0.000 -0.000 -0.505) 0.505 5.431 ( 0.000 -0.000 -2.184) 2.184 8.647 ( 0.000 -0.000 -3.277) 3.277 8.647 ( 0.000 -0.000 -3.277) 3.277 9.232 ( -0.000 0.000 2.403) 2.403 9.440 ( 0.000 -0.000 -2.625) 2.625 9.650 ( -0.000 0.000 10.072) 10.072 9.650 ( -0.000 0.000 10.072) 10.072 ======================= Grid point 142 (53/65) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.474 0.000 12.074) 12.084 1.541 ( 6.221 0.000 2.173) 6.590 1.636 ( 2.131 -0.000 -4.311) 4.808 1.791 ( 7.654 0.000 3.257) 8.318 1.893 ( -0.114 -0.000 -2.989) 2.991 2.016 ( 4.388 0.000 -0.939) 4.487 2.129 ( 7.067 -0.000 -6.024) 9.286 2.301 ( 8.980 -0.000 -9.780) 13.277 2.742 ( 13.763 0.000 21.325) 25.381 3.571 ( 2.031 -0.000 -17.334) 17.452 3.914 ( -17.740 -0.000 2.480) 17.912 4.220 ( -5.998 0.000 3.009) 6.710 4.777 ( 0.385 0.000 0.184) 0.427 4.939 ( 3.479 0.000 1.072) 3.640 5.182 ( -2.560 0.000 2.687) 3.711 5.295 ( -0.243 -0.000 -0.545) 0.597 5.324 ( 0.915 -0.000 -0.532) 1.058 5.371 ( 0.435 -0.000 -1.410) 1.475 8.627 ( 1.118 -0.000 -1.467) 1.845 8.666 ( 0.304 -0.000 -1.308) 1.343 9.046 ( -5.715 0.000 4.012) 6.983 9.209 ( -4.710 -0.000 -2.021) 5.125 9.687 ( -6.991 0.000 4.881) 8.527 9.912 ( 1.281 0.000 3.902) 4.107 ======================= Grid point 157 (54/65) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -2.250 -2.250 -0.000) 3.183 1.411 ( 2.250 2.250 -0.000) 3.183 1.481 ( -1.584 -1.584 0.000) 2.240 1.481 ( 1.584 1.584 0.000) 2.240 1.719 ( -3.869 -3.869 0.000) 5.472 1.719 ( 3.869 3.869 0.000) 5.472 2.012 ( -3.806 -3.806 0.000) 5.382 2.012 ( 3.806 3.806 0.000) 5.382 3.881 ( -2.970 -2.970 -0.000) 4.200 3.881 ( 2.970 2.970 -0.000) 4.200 3.886 ( -2.640 -2.640 0.000) 3.733 3.886 ( 2.640 2.640 0.000) 3.733 4.914 ( -0.133 -0.133 0.000) 0.187 4.914 ( 0.133 0.133 0.000) 0.187 5.107 ( -2.006 -2.006 0.000) 2.837 5.107 ( 2.006 2.006 0.000) 2.837 5.416 ( -0.080 -0.080 0.000) 0.113 5.416 ( 0.080 0.080 0.000) 0.113 8.735 ( -0.158 -0.158 0.000) 0.224 8.735 ( 0.158 0.158 0.000) 0.224 9.279 ( -3.204 -3.204 -0.000) 4.531 9.279 ( 3.204 3.204 -0.000) 4.531 9.607 ( -2.238 -2.238 0.000) 3.166 9.607 ( 2.238 2.238 0.000) 3.166 ======================= Grid point 162 (55/65) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -1.286 0.257 -0.000) 1.311 1.485 ( -1.748 0.768 -0.000) 1.909 1.570 ( 0.716 0.828 0.000) 1.095 1.813 ( 0.285 2.325 0.000) 2.343 1.980 ( -10.410 -6.505 -0.000) 12.275 2.062 ( -5.612 -2.895 -0.000) 6.315 2.178 ( -6.714 -4.853 -0.000) 8.284 2.342 ( -0.119 -8.316 -0.000) 8.317 3.469 ( 8.131 -2.452 0.000) 8.493 3.507 ( 9.011 -5.824 0.000) 10.729 3.522 ( 4.382 9.909 0.000) 10.835 4.057 ( -6.247 2.808 -0.000) 6.849 4.816 ( 2.604 0.047 0.000) 2.605 4.974 ( -0.955 -0.134 -0.000) 0.964 5.143 ( -0.148 3.681 0.000) 3.684 5.269 ( -1.891 -0.931 -0.000) 2.107 5.347 ( 1.026 -0.278 0.000) 1.063 5.380 ( 0.407 -0.672 -0.000) 0.786 8.611 ( 1.421 2.990 0.000) 3.310 8.659 ( 0.537 -1.020 -0.000) 1.153 9.015 ( 4.224 2.744 0.000) 5.037 9.196 ( 0.655 -3.597 -0.000) 3.657 9.575 ( 2.145 9.352 0.000) 9.594 9.913 ( -3.810 0.769 -0.000) 3.887 ======================= Grid point 166 (56/65) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -3.465 -1.168 0.000) 3.657 1.444 ( 1.168 3.465 0.000) 3.657 1.582 ( -5.431 0.911 0.000) 5.507 1.582 ( -0.911 5.431 0.000) 5.507 1.958 ( -3.939 -2.265 0.000) 4.543 1.958 ( 2.265 3.939 0.000) 4.543 2.143 ( -1.558 -7.758 -0.000) 7.913 2.143 ( 7.758 1.558 0.000) 7.913 3.509 ( 11.577 -11.599 0.000) 16.388 3.509 ( 11.599 -11.577 0.000) 16.388 3.885 ( -14.541 1.323 -0.000) 14.601 3.885 ( -1.323 14.541 0.000) 14.601 4.906 ( -1.659 -3.155 -0.000) 3.565 4.906 ( 3.155 1.659 0.000) 3.565 5.208 ( -2.206 0.767 0.000) 2.336 5.208 ( -0.767 2.206 0.000) 2.336 5.368 ( 0.494 -1.082 0.000) 1.189 5.368 ( 1.082 -0.494 0.000) 1.189 8.655 ( 0.294 -1.063 -0.000) 1.103 8.655 ( 1.063 -0.294 0.000) 1.103 9.139 ( -0.017 -1.564 0.000) 1.564 9.139 ( 1.564 0.017 0.000) 1.564 9.793 ( -6.618 -0.870 0.000) 6.674 9.793 ( 0.870 6.618 0.000) 6.674 ======================= Grid point 174 (57/65) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.970 -0.970 9.953) 10.047 1.326 ( 0.288 -0.288 13.480) 13.486 1.585 ( -0.067 0.067 -1.196) 1.199 1.655 ( 1.452 -1.452 -2.091) 2.930 1.865 ( 0.142 -0.142 -1.004) 1.023 2.018 ( 3.998 -3.998 -5.527) 7.907 2.097 ( 4.674 -4.674 -8.754) 10.970 2.132 ( 4.493 -4.493 -10.786) 12.518 2.628 ( 10.956 -10.956 23.702) 28.317 3.565 ( 1.125 -1.125 -19.797) 19.861 4.190 ( -7.050 7.050 3.518) 10.573 4.204 ( -7.288 7.288 3.113) 10.766 4.831 ( 1.989 -1.989 1.323) 3.109 4.841 ( 2.242 -2.242 0.823) 3.276 5.212 ( -1.321 1.321 2.827) 3.388 5.290 ( -0.340 0.340 -1.009) 1.118 5.318 ( 1.049 -1.049 -0.031) 1.484 5.369 ( 0.071 -0.071 -2.193) 2.195 8.628 ( 1.486 -1.486 -1.824) 2.783 8.630 ( 1.369 -1.369 -1.817) 2.655 9.133 ( -4.813 4.813 4.774) 8.314 9.284 ( -3.452 3.452 -2.990) 5.725 9.807 ( -1.735 1.735 6.809) 7.237 9.852 ( -0.266 0.266 4.193) 4.210 ======================= Grid point 175 (58/65) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.184 -0.000 0.000) 0.184 1.505 ( 0.239 -0.000 0.000) 0.239 1.552 ( -1.612 0.000 -0.000) 1.612 1.787 ( -4.523 0.000 -0.000) 4.523 2.114 ( 9.249 -0.000 0.000) 9.249 2.141 ( 5.597 -0.000 0.000) 5.597 2.298 ( 8.782 -0.000 0.000) 8.782 2.309 ( 7.464 -0.000 0.000) 7.464 3.349 ( 9.649 -0.000 0.000) 9.649 3.390 ( 10.219 -0.000 0.000) 10.219 3.504 ( -23.238 0.000 -0.000) 23.238 4.127 ( -4.877 0.000 -0.000) 4.877 4.785 ( 0.758 -0.000 0.000) 0.758 4.984 ( -0.047 0.000 -0.000) 0.047 5.145 ( -3.752 0.000 -0.000) 3.752 5.291 ( 0.472 -0.000 0.000) 0.472 5.334 ( 0.817 -0.000 0.000) 0.817 5.375 ( 0.735 -0.000 0.000) 0.735 8.595 ( -4.026 0.000 -0.000) 4.026 8.655 ( 1.287 -0.000 0.000) 1.287 8.967 ( -4.210 0.000 -0.000) 4.210 9.189 ( 3.392 -0.000 0.000) 3.392 9.552 ( -9.756 0.000 -0.000) 9.756 9.954 ( -0.891 0.000 -0.000) 0.891 ======================= Grid point 178 (59/65) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -2.458 0.000 13.044) 13.274 1.377 ( 7.857 0.000 8.670) 11.701 1.593 ( 1.274 -0.000 -2.543) 2.845 1.648 ( 5.515 0.000 -0.847) 5.580 1.876 ( 1.358 -0.000 -2.179) 2.568 1.953 ( 1.263 -0.000 -5.859) 5.993 2.014 ( 4.185 -0.000 -7.627) 8.700 2.103 ( 9.016 -0.000 -10.483) 13.827 2.503 ( 8.427 0.000 26.252) 27.571 3.555 ( -0.154 -0.000 -21.758) 21.759 4.229 ( -12.083 0.000 3.811) 12.670 4.332 ( -4.217 0.000 4.003) 5.814 4.771 ( 0.206 0.000 0.854) 0.878 4.843 ( 5.237 0.000 1.330) 5.403 5.226 ( -1.589 0.000 2.662) 3.100 5.295 ( 0.270 -0.000 -0.377) 0.463 5.304 ( 0.971 -0.000 -0.362) 1.036 5.369 ( -0.250 -0.000 -2.673) 2.685 8.602 ( 1.035 -0.000 -1.880) 2.146 8.623 ( 2.709 -0.000 -1.935) 3.329 9.192 ( -7.077 0.000 3.797) 8.031 9.323 ( -4.911 -0.000 -2.944) 5.726 9.803 ( -3.876 0.000 6.682) 7.725 9.873 ( 2.208 0.000 5.822) 6.227 ======================= Grid point 201 (60/65) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 0.480 1.264 0.000) 1.352 1.505 ( -1.677 -1.399 -0.000) 2.184 1.561 ( 1.207 1.263 0.000) 1.747 1.758 ( -7.658 -6.454 -0.000) 10.015 1.907 ( 1.731 -0.880 0.000) 1.942 2.019 ( 0.860 -2.708 -0.000) 2.841 2.043 ( -1.431 -6.207 -0.000) 6.370 2.156 ( 0.550 -9.002 -0.000) 9.019 3.275 ( 9.465 -9.242 0.000) 13.229 3.290 ( 8.724 -9.988 0.000) 13.262 3.922 ( -1.769 17.614 0.000) 17.702 4.143 ( -9.682 4.834 -0.000) 10.822 4.828 ( 3.831 0.947 0.000) 3.946 4.938 ( -1.183 -3.267 -0.000) 3.474 5.212 ( -0.199 2.849 0.000) 2.856 5.260 ( -2.095 -0.021 -0.000) 2.095 5.339 ( 1.493 -0.478 0.000) 1.568 5.359 ( 0.438 -1.273 -0.000) 1.346 8.627 ( 1.378 -0.819 0.000) 1.603 8.651 ( 0.115 -0.864 -0.000) 0.871 9.104 ( 0.796 5.427 0.000) 5.485 9.165 ( -1.145 0.996 -0.000) 1.517 9.760 ( 1.507 7.948 0.000) 8.089 9.914 ( -4.205 -0.621 -0.000) 4.251 ======================= Grid point 211 (61/65) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -0.112 0.000 -0.000) 0.112 1.526 ( -1.752 0.000 -0.000) 1.752 1.537 ( 2.931 -0.000 0.000) 2.931 1.839 ( -0.701 0.000 -0.000) 0.701 1.892 ( 11.378 -0.000 0.000) 11.378 2.016 ( 5.841 -0.000 0.000) 5.841 2.090 ( 10.195 -0.000 0.000) 10.195 2.128 ( 9.356 -0.000 0.000) 9.356 3.166 ( 7.399 -0.000 0.000) 7.399 3.191 ( 8.233 -0.000 0.000) 8.233 3.943 ( -18.566 0.000 -0.000) 18.566 4.254 ( -6.620 0.000 -0.000) 6.620 4.779 ( -0.026 0.000 -0.000) 0.026 4.951 ( 3.246 -0.000 0.000) 3.246 5.214 ( -2.839 0.000 -0.000) 2.839 5.290 ( -0.328 0.000 -0.000) 0.328 5.314 ( 0.972 -0.000 0.000) 0.972 5.354 ( 1.263 -0.000 0.000) 1.263 8.611 ( 1.452 -0.000 0.000) 1.452 8.650 ( 0.845 -0.000 0.000) 0.845 9.097 ( -7.630 0.000 -0.000) 7.630 9.179 ( -2.816 0.000 -0.000) 2.816 9.742 ( -8.118 0.000 -0.000) 8.118 9.959 ( 0.428 -0.000 0.000) 0.428 ======================= Grid point 215 (62/65) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.000 0.000 11.010) 11.010 1.283 ( -0.000 0.000 11.010) 11.010 1.586 ( 0.000 -0.000 -2.011) 2.011 1.586 ( 0.000 -0.000 -2.011) 2.011 1.864 ( 0.000 -0.000 -0.637) 0.637 1.956 ( 0.000 -0.000 -8.635) 8.635 1.956 ( 0.000 -0.000 -8.635) 8.635 1.986 ( 0.000 -0.000 -8.899) 8.899 2.413 ( -0.000 0.000 28.117) 28.117 3.560 ( 0.000 -0.000 -23.336) 23.336 4.364 ( -0.000 0.000 4.885) 4.885 4.388 ( -0.000 0.000 4.029) 4.029 4.769 ( -0.000 0.000 1.113) 1.113 4.769 ( -0.000 0.000 1.113) 1.113 5.244 ( -0.000 0.000 2.769) 2.769 5.291 ( 0.000 -0.000 -0.396) 0.396 5.291 ( 0.000 -0.000 -0.396) 0.396 5.374 ( 0.000 -0.000 -3.166) 3.166 8.590 ( 0.000 -0.000 -1.963) 1.963 8.590 ( 0.000 -0.000 -1.963) 1.963 9.278 ( -0.000 0.000 2.033) 2.033 9.379 ( 0.000 -0.000 -2.981) 2.981 9.843 ( -0.000 0.000 7.400) 7.400 9.843 ( -0.000 0.000 7.400) 7.400 ======================= Grid point 244 (63/65) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.010 -2.336 0.000) 2.336 1.441 ( 2.336 -0.010 0.000) 2.336 1.626 ( -2.923 -4.679 0.000) 5.517 1.626 ( 4.679 2.923 0.000) 5.517 1.899 ( 1.212 -3.690 0.000) 3.884 1.899 ( 3.690 -1.212 0.000) 3.884 1.987 ( 2.489 -6.549 -0.000) 7.006 1.987 ( 6.549 -2.489 0.000) 7.006 3.118 ( 5.702 -5.713 0.000) 8.072 3.118 ( 5.713 -5.702 0.000) 8.072 4.235 ( -11.896 3.447 -0.000) 12.385 4.235 ( -3.447 11.896 0.000) 12.385 4.848 ( -0.807 -4.836 -0.000) 4.903 4.848 ( 4.836 0.807 0.000) 4.903 5.262 ( -1.469 0.593 0.000) 1.584 5.262 ( -0.593 1.469 0.000) 1.584 5.329 ( 0.697 -1.174 0.000) 1.366 5.329 ( 1.174 -0.697 0.000) 1.366 8.609 ( 0.704 -2.330 -0.000) 2.434 8.609 ( 2.330 -0.704 0.000) 2.434 9.216 ( -3.989 3.559 0.000) 5.345 9.216 ( -3.559 3.989 0.000) 5.345 9.892 ( -4.383 -1.057 -0.000) 4.509 9.892 ( 1.057 4.383 0.000) 4.509 ======================= Grid point 249 (64/65) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.940 -0.000 0.000) 0.940 1.449 ( 4.543 -0.000 0.000) 4.543 1.563 ( -1.611 0.000 -0.000) 1.611 1.676 ( 8.280 -0.000 0.000) 8.280 1.838 ( 0.225 -0.000 0.000) 0.225 1.907 ( 5.372 -0.000 0.000) 5.372 1.916 ( 4.817 -0.000 0.000) 4.817 1.946 ( 7.296 -0.000 0.000) 7.296 3.053 ( 3.359 -0.000 0.000) 3.359 3.061 ( 4.067 -0.000 0.000) 4.067 4.272 ( -12.667 0.000 -0.000) 12.667 4.376 ( -4.529 0.000 -0.000) 4.529 4.780 ( -0.045 0.000 -0.000) 0.045 4.857 ( 5.256 -0.000 0.000) 5.256 5.262 ( -1.796 0.000 -0.000) 1.796 5.295 ( 0.781 -0.000 0.000) 0.781 5.300 ( -0.482 0.000 -0.000) 0.482 5.325 ( 1.341 -0.000 0.000) 1.341 8.581 ( 1.129 -0.000 0.000) 1.129 8.602 ( 2.741 -0.000 0.000) 2.741 9.251 ( -6.235 0.000 -0.000) 6.235 9.270 ( -4.503 0.000 -0.000) 4.503 9.877 ( -4.602 0.000 -0.000) 4.602 9.941 ( 1.111 -0.000 0.000) 1.111 ======================= Grid point 287 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -0.000 0.000 0.000) 0.000 1.393 ( -0.000 0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.844 ( -0.000 0.000 0.000) 0.000 1.844 ( -0.000 0.000 0.000) 0.000 1.861 ( 0.000 -0.000 -2.521) 2.521 1.861 ( -0.000 0.000 2.521) 2.521 3.020 ( 0.000 -0.000 -27.939) 27.939 3.020 ( -0.000 0.000 27.939) 27.939 4.425 ( 0.000 -0.000 -0.685) 0.685 4.425 ( -0.000 0.000 0.685) 0.685 4.781 ( -0.000 0.000 0.000) 0.000 4.781 ( -0.000 0.000 0.000) 0.000 5.286 ( -0.000 0.000 0.000) 0.000 5.286 ( -0.000 0.000 0.000) 0.000 5.306 ( 0.000 -0.000 -3.164) 3.164 5.306 ( -0.000 0.000 3.164) 3.164 8.569 ( -0.000 0.000 0.000) 0.000 8.569 ( -0.000 0.000 0.000) 0.000 9.322 ( 0.000 -0.000 -2.353) 2.353 9.322 ( -0.000 0.000 2.353) 2.353 9.926 ( -0.000 0.000 0.000) 0.000 9.926 ( -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 3/12288 10.0 699.675 699.675 544.016 -0.000 -0.000 0.000 3/12288 20.0 281.038 281.038 307.652 0.000 -0.000 0.000 3/12288 30.0 171.980 171.980 188.098 0.000 -0.000 0.000 3/12288 40.0 119.170 119.170 128.084 0.000 -0.000 0.000 3/12288 50.0 88.084 88.084 93.119 0.000 -0.000 0.000 3/12288 60.0 68.717 68.717 71.587 0.000 -0.000 0.000 3/12288 70.0 55.967 55.967 57.538 0.000 -0.000 0.000 3/12288 80.0 47.110 47.110 47.857 0.000 -0.000 0.000 3/12288 90.0 40.664 40.664 40.872 0.000 -0.000 0.000 3/12288 100.0 35.788 35.788 35.636 0.000 -0.000 0.000 3/12288 110.0 31.980 31.980 31.588 0.000 -0.000 0.000 3/12288 120.0 28.929 28.929 28.374 0.000 -0.000 0.000 3/12288 130.0 26.429 26.429 25.765 0.000 -0.000 0.000 3/12288 140.0 24.343 24.343 23.608 0.000 -0.000 0.000 3/12288 150.0 22.575 22.575 21.796 0.000 -0.000 0.000 3/12288 160.0 21.057 21.057 20.251 0.000 -0.000 0.000 3/12288 170.0 19.739 19.739 18.919 0.000 -0.000 0.000 3/12288 180.0 18.582 18.582 17.758 0.000 -0.000 0.000 3/12288 190.0 17.559 17.559 16.736 0.000 -0.000 0.000 3/12288 200.0 16.646 16.646 15.831 0.000 -0.000 0.000 3/12288 210.0 15.827 15.827 15.022 0.000 -0.000 0.000 3/12288 220.0 15.088 15.088 14.294 0.000 -0.000 0.000 3/12288 230.0 14.417 14.417 13.637 0.000 -0.000 0.000 3/12288 240.0 13.804 13.804 13.039 0.000 -0.000 0.000 3/12288 250.0 13.244 13.244 12.493 0.000 -0.000 0.000 3/12288 260.0 12.728 12.728 11.993 0.000 -0.000 0.000 3/12288 270.0 12.252 12.252 11.532 0.000 -0.000 0.000 3/12288 280.0 11.811 11.811 11.107 0.000 -0.000 0.000 3/12288 290.0 11.401 11.401 10.713 0.000 -0.000 0.000 3/12288 300.0 11.020 11.020 10.346 0.000 -0.000 0.000 3/12288 310.0 10.663 10.663 10.005 0.000 -0.000 0.000 3/12288 320.0 10.330 10.330 9.685 0.000 -0.000 0.000 3/12288 330.0 10.017 10.017 9.386 0.000 -0.000 0.000 3/12288 340.0 9.723 9.723 9.106 0.000 -0.000 0.000 3/12288 350.0 9.446 9.446 8.842 0.000 -0.000 0.000 3/12288 360.0 9.184 9.184 8.593 0.000 -0.000 0.000 3/12288 370.0 8.937 8.937 8.358 0.000 -0.000 0.000 3/12288 380.0 8.703 8.703 8.136 0.000 -0.000 0.000 3/12288 390.0 8.481 8.481 7.926 0.000 -0.000 0.000 3/12288 400.0 8.271 8.271 7.726 0.000 -0.000 0.000 3/12288 410.0 8.070 8.070 7.536 0.000 -0.000 0.000 3/12288 420.0 7.880 7.880 7.356 0.000 -0.000 0.000 3/12288 430.0 7.698 7.698 7.184 0.000 -0.000 0.000 3/12288 440.0 7.524 7.524 7.020 0.000 -0.000 0.000 3/12288 450.0 7.358 7.358 6.864 0.000 -0.000 0.000 3/12288 460.0 7.200 7.200 6.714 0.000 -0.000 0.000 3/12288 470.0 7.048 7.048 6.571 0.000 -0.000 0.000 3/12288 480.0 6.903 6.903 6.434 0.000 -0.000 0.000 3/12288 490.0 6.763 6.763 6.303 0.000 -0.000 0.000 3/12288 500.0 6.629 6.629 6.177 0.000 -0.000 0.000 3/12288 510.0 6.500 6.500 6.056 0.000 -0.000 0.000 3/12288 520.0 6.377 6.377 5.940 0.000 -0.000 0.000 3/12288 530.0 6.257 6.257 5.828 0.000 -0.000 0.000 3/12288 540.0 6.143 6.143 5.720 0.000 -0.000 0.000 3/12288 550.0 6.032 6.032 5.616 0.000 -0.000 0.000 3/12288 560.0 5.926 5.926 5.516 0.000 -0.000 0.000 3/12288 570.0 5.823 5.823 5.420 0.000 -0.000 0.000 3/12288 580.0 5.723 5.723 5.327 0.000 -0.000 0.000 3/12288 590.0 5.627 5.627 5.237 0.000 -0.000 0.000 3/12288 600.0 5.535 5.535 5.150 0.000 -0.000 0.000 3/12288 610.0 5.445 5.445 5.066 0.000 -0.000 0.000 3/12288 620.0 5.358 5.358 4.984 0.000 -0.000 0.000 3/12288 630.0 5.274 5.274 4.905 0.000 -0.000 0.000 3/12288 640.0 5.192 5.192 4.829 0.000 -0.000 0.000 3/12288 650.0 5.113 5.113 4.755 0.000 -0.000 0.000 3/12288 660.0 5.036 5.036 4.684 0.000 -0.000 0.000 3/12288 670.0 4.962 4.962 4.614 0.000 -0.000 0.000 3/12288 680.0 4.890 4.890 4.547 0.000 -0.000 0.000 3/12288 690.0 4.820 4.820 4.481 0.000 -0.000 0.000 3/12288 700.0 4.752 4.752 4.417 0.000 -0.000 0.000 3/12288 710.0 4.685 4.685 4.355 0.000 -0.000 0.000 3/12288 720.0 4.621 4.621 4.295 0.000 -0.000 0.000 3/12288 730.0 4.558 4.558 4.237 0.000 -0.000 0.000 3/12288 740.0 4.497 4.497 4.180 0.000 -0.000 0.000 3/12288 750.0 4.438 4.438 4.124 0.000 -0.000 0.000 3/12288 760.0 4.380 4.380 4.071 0.000 -0.000 0.000 3/12288 770.0 4.324 4.324 4.018 0.000 -0.000 0.000 3/12288 780.0 4.269 4.269 3.967 0.000 -0.000 0.000 3/12288 790.0 4.216 4.216 3.917 0.000 -0.000 0.000 3/12288 800.0 4.164 4.164 3.868 0.000 -0.000 0.000 3/12288 810.0 4.113 4.113 3.821 0.000 -0.000 0.000 3/12288 820.0 4.063 4.063 3.774 0.000 -0.000 0.000 3/12288 830.0 4.015 4.015 3.729 0.000 -0.000 0.000 3/12288 840.0 3.967 3.967 3.685 0.000 -0.000 0.000 3/12288 850.0 3.921 3.921 3.642 0.000 -0.000 0.000 3/12288 860.0 3.876 3.876 3.600 0.000 -0.000 0.000 3/12288 870.0 3.832 3.832 3.559 0.000 -0.000 0.000 3/12288 880.0 3.789 3.789 3.519 0.000 -0.000 0.000 3/12288 890.0 3.747 3.747 3.479 0.000 -0.000 0.000 3/12288 900.0 3.705 3.705 3.441 0.000 -0.000 0.000 3/12288 910.0 3.665 3.665 3.403 0.000 -0.000 0.000 3/12288 920.0 3.626 3.626 3.367 0.000 -0.000 0.000 3/12288 930.0 3.587 3.587 3.331 0.000 -0.000 0.000 3/12288 940.0 3.549 3.549 3.296 0.000 -0.000 0.000 3/12288 950.0 3.512 3.512 3.261 0.000 -0.000 0.000 3/12288 960.0 3.476 3.476 3.227 0.000 -0.000 0.000 3/12288 970.0 3.440 3.440 3.194 0.000 -0.000 0.000 3/12288 980.0 3.406 3.406 3.162 0.000 -0.000 0.000 3/12288 990.0 3.372 3.372 3.130 0.000 -0.000 0.000 3/12288 1000.0 3.338 3.338 3.099 0.000 -0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:41:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|