----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:38:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.263593015000000 4.263593015000000 3.455808560000000 b 4.263593015000000 -4.263593015000000 3.455808560000000 c 4.263593015000000 4.263593015000000 -3.455808560000000 Atomic positions (fractional): *1 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *3 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 4 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 *5 Te 0.83302242251900 0.66697757748100 0.50000000000000 127.600 6 Te 0.66697757748100 0.16697757748100 0.83395515496200 127.600 7 Te 0.33302242251900 0.83302242251900 0.16604484503800 127.600 8 Te 0.16697757748100 0.33302242251900 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.527186029999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.527186029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.911617120000000 Atomic positions (fractional): *1 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 1 2 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 3 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 1 4 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 *5 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 3 6 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 4 7 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 3 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 4 *9 Te 0.66697757748100 0.83302242251900 0.00000000000000 127.600 > 5 10 Te 0.66697757748100 0.16697757748100 0.50000000000000 127.600 > 6 11 Te 0.33302242251900 0.83302242251900 0.50000000000000 127.600 > 7 12 Te 0.33302242251900 0.16697757748100 0.00000000000000 127.600 > 8 13 Te 0.16697757748100 0.33302242251900 0.50000000000000 127.600 > 5 14 Te 0.16697757748100 0.66697757748100 0.00000000000000 127.600 > 6 15 Te 0.83302242251900 0.33302242251900 0.00000000000000 127.600 > 7 16 Te 0.83302242251900 0.66697757748100 0.50000000000000 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.054372059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.054372059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.823234240000000 Atomic positions (fractional): *1 Al 0.25000000000000 0.00000000000000 0.37500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.37500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.37500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.37500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.87500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.87500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.87500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.87500000000000 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 0.25000000000000 0.12500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.12500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.12500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.12500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.62500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.62500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.62500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.62500000000000 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 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 3 34 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 3 35 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 3 36 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 3 37 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 3 38 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 3 39 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 3 40 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 3 41 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 4 42 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 4 43 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 4 44 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 4 45 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 4 46 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 4 47 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 4 48 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 4 49 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 3 50 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 3 51 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 3 52 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 3 53 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 3 54 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 3 55 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 3 56 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 3 57 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 4 58 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 4 59 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 4 60 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 4 61 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 4 62 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 4 63 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 4 64 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 4 *65 Te 0.33348878874050 0.41651121125950 0.00000000000000 127.600 > 5 66 Te 0.83348878874050 0.41651121125950 0.00000000000000 127.600 > 5 67 Te 0.33348878874050 0.91651121125950 0.00000000000000 127.600 > 5 68 Te 0.83348878874050 0.91651121125950 0.00000000000000 127.600 > 5 69 Te 0.33348878874050 0.41651121125950 0.50000000000000 127.600 > 5 70 Te 0.83348878874050 0.41651121125950 0.50000000000000 127.600 > 5 71 Te 0.33348878874050 0.91651121125950 0.50000000000000 127.600 > 5 72 Te 0.83348878874050 0.91651121125950 0.50000000000000 127.600 > 5 73 Te 0.33348878874050 0.08348878874050 0.25000000000000 127.600 > 6 74 Te 0.83348878874050 0.08348878874050 0.25000000000000 127.600 > 6 75 Te 0.33348878874050 0.58348878874050 0.25000000000000 127.600 > 6 76 Te 0.83348878874050 0.58348878874050 0.25000000000000 127.600 > 6 77 Te 0.33348878874050 0.08348878874050 0.75000000000000 127.600 > 6 78 Te 0.83348878874050 0.08348878874050 0.75000000000000 127.600 > 6 79 Te 0.33348878874050 0.58348878874050 0.75000000000000 127.600 > 6 80 Te 0.83348878874050 0.58348878874050 0.75000000000000 127.600 > 6 81 Te 0.16651121125950 0.41651121125950 0.25000000000000 127.600 > 7 82 Te 0.66651121125950 0.41651121125950 0.25000000000000 127.600 > 7 83 Te 0.16651121125950 0.91651121125950 0.25000000000000 127.600 > 7 84 Te 0.66651121125950 0.91651121125950 0.25000000000000 127.600 > 7 85 Te 0.16651121125950 0.41651121125950 0.75000000000000 127.600 > 7 86 Te 0.66651121125950 0.41651121125950 0.75000000000000 127.600 > 7 87 Te 0.16651121125950 0.91651121125950 0.75000000000000 127.600 > 7 88 Te 0.66651121125950 0.91651121125950 0.75000000000000 127.600 > 7 89 Te 0.16651121125950 0.08348878874050 0.00000000000000 127.600 > 8 90 Te 0.66651121125950 0.08348878874050 0.00000000000000 127.600 > 8 91 Te 0.16651121125950 0.58348878874050 0.00000000000000 127.600 > 8 92 Te 0.66651121125950 0.58348878874050 0.00000000000000 127.600 > 8 93 Te 0.16651121125950 0.08348878874050 0.50000000000000 127.600 > 8 94 Te 0.66651121125950 0.08348878874050 0.50000000000000 127.600 > 8 95 Te 0.16651121125950 0.58348878874050 0.50000000000000 127.600 > 8 96 Te 0.66651121125950 0.58348878874050 0.50000000000000 127.600 > 8 97 Te 0.08348878874050 0.16651121125950 0.25000000000000 127.600 > 5 98 Te 0.58348878874050 0.16651121125950 0.25000000000000 127.600 > 5 99 Te 0.08348878874050 0.66651121125950 0.25000000000000 127.600 > 5 100 Te 0.58348878874050 0.66651121125950 0.25000000000000 127.600 > 5 101 Te 0.08348878874050 0.16651121125950 0.75000000000000 127.600 > 5 102 Te 0.58348878874050 0.16651121125950 0.75000000000000 127.600 > 5 103 Te 0.08348878874050 0.66651121125950 0.75000000000000 127.600 > 5 104 Te 0.58348878874050 0.66651121125950 0.75000000000000 127.600 > 5 105 Te 0.08348878874050 0.33348878874050 0.00000000000000 127.600 > 6 106 Te 0.58348878874050 0.33348878874050 0.00000000000000 127.600 > 6 107 Te 0.08348878874050 0.83348878874050 0.00000000000000 127.600 > 6 108 Te 0.58348878874050 0.83348878874050 0.00000000000000 127.600 > 6 109 Te 0.08348878874050 0.33348878874050 0.50000000000000 127.600 > 6 110 Te 0.58348878874050 0.33348878874050 0.50000000000000 127.600 > 6 111 Te 0.08348878874050 0.83348878874050 0.50000000000000 127.600 > 6 112 Te 0.58348878874050 0.83348878874050 0.50000000000000 127.600 > 6 113 Te 0.41651121125950 0.16651121125950 0.00000000000000 127.600 > 7 114 Te 0.91651121125950 0.16651121125950 0.00000000000000 127.600 > 7 115 Te 0.41651121125950 0.66651121125950 0.00000000000000 127.600 > 7 116 Te 0.91651121125950 0.66651121125950 0.00000000000000 127.600 > 7 117 Te 0.41651121125950 0.16651121125950 0.50000000000000 127.600 > 7 118 Te 0.91651121125950 0.16651121125950 0.50000000000000 127.600 > 7 119 Te 0.41651121125950 0.66651121125950 0.50000000000000 127.600 > 7 120 Te 0.91651121125950 0.66651121125950 0.50000000000000 127.600 > 7 121 Te 0.41651121125950 0.33348878874050 0.25000000000000 127.600 > 8 122 Te 0.91651121125950 0.33348878874050 0.25000000000000 127.600 > 8 123 Te 0.41651121125950 0.83348878874050 0.25000000000000 127.600 > 8 124 Te 0.91651121125950 0.83348878874050 0.25000000000000 127.600 > 8 125 Te 0.41651121125950 0.33348878874050 0.75000000000000 127.600 > 8 126 Te 0.91651121125950 0.33348878874050 0.75000000000000 127.600 > 8 127 Te 0.41651121125950 0.83348878874050 0.75000000000000 127.600 > 8 128 Te 0.91651121125950 0.83348878874050 0.75000000000000 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0417163 0.0000000 0.0000000 0.0000000 6.0417163 0.0000000 0.0000000 0.0000000 7.7498180 -------------------------- Born effective charges -------------------------- 1 Al 1.8466161 0.0000000 0.0000000 0.0000000 1.8466161 0.0000000 0.0000000 0.0000000 3.5230224 2 Al 1.8466161 0.0000000 0.0000000 0.0000000 1.8466161 0.0000000 0.0000000 0.0000000 3.5230224 3 K 1.3815165 0.0000000 0.0000000 0.0000000 1.3815165 0.0000000 0.0000000 0.0000000 0.9850548 4 K 1.3815165 0.0000000 0.0000000 0.0000000 1.3815165 0.0000000 0.0000000 0.0000000 0.9850548 5 Te -1.6140663 0.2467557 0.0000000 0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 6 Te -1.6140663 -0.2467557 0.0000000 -0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 7 Te -1.6140663 -0.2467557 0.0000000 -0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 8 Te -1.6140663 0.2467557 0.0000000 0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 368 Number of blocks in projector: 368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.264 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.271 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 368 Number of blocks in projector: 368 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 77 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 75 Use standard eigh solver. Tree of FC basis block matrices: - (368, 361), data: False |-- (75, 72), data: True |-- (77, 76), data: True |-- (104, 104), data: True |-- (112, 109), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:38:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.263593015000000 4.263593015000000 3.455808560000000 b 4.263593015000000 -4.263593015000000 3.455808560000000 c 4.263593015000000 4.263593015000000 -3.455808560000000 Atomic positions (fractional): 1 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 3 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 4 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 5 Te 0.83302242251900 0.66697757748100 0.50000000000000 127.600 6 Te 0.66697757748100 0.16697757748100 0.83395515496200 127.600 7 Te 0.33302242251900 0.83302242251900 0.16604484503800 127.600 8 Te 0.16697757748100 0.33302242251900 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.054372059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.054372059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.823234240000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.37500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.37500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.37500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.37500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.87500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.87500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.87500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.87500000000000 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 0.25000000000000 0.12500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.12500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.12500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.12500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.62500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.62500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.62500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.62500000000000 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 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 33 38 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 33 39 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 33 40 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 33 41 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 41 42 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 41 43 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 41 44 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 41 45 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 41 46 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 41 47 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 41 48 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 41 49 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 33 50 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 33 51 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 33 52 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 33 53 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 33 54 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 33 55 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 33 56 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 33 57 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 41 58 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 41 59 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 41 60 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 41 61 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 41 62 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 41 63 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 41 64 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 41 65 Te 0.33348878874050 0.41651121125950 0.00000000000000 127.600 > 65 66 Te 0.83348878874050 0.41651121125950 0.00000000000000 127.600 > 65 67 Te 0.33348878874050 0.91651121125950 0.00000000000000 127.600 > 65 68 Te 0.83348878874050 0.91651121125950 0.00000000000000 127.600 > 65 69 Te 0.33348878874050 0.41651121125950 0.50000000000000 127.600 > 65 70 Te 0.83348878874050 0.41651121125950 0.50000000000000 127.600 > 65 71 Te 0.33348878874050 0.91651121125950 0.50000000000000 127.600 > 65 72 Te 0.83348878874050 0.91651121125950 0.50000000000000 127.600 > 65 73 Te 0.33348878874050 0.08348878874050 0.25000000000000 127.600 > 73 74 Te 0.83348878874050 0.08348878874050 0.25000000000000 127.600 > 73 75 Te 0.33348878874050 0.58348878874050 0.25000000000000 127.600 > 73 76 Te 0.83348878874050 0.58348878874050 0.25000000000000 127.600 > 73 77 Te 0.33348878874050 0.08348878874050 0.75000000000000 127.600 > 73 78 Te 0.83348878874050 0.08348878874050 0.75000000000000 127.600 > 73 79 Te 0.33348878874050 0.58348878874050 0.75000000000000 127.600 > 73 80 Te 0.83348878874050 0.58348878874050 0.75000000000000 127.600 > 73 81 Te 0.16651121125950 0.41651121125950 0.25000000000000 127.600 > 81 82 Te 0.66651121125950 0.41651121125950 0.25000000000000 127.600 > 81 83 Te 0.16651121125950 0.91651121125950 0.25000000000000 127.600 > 81 84 Te 0.66651121125950 0.91651121125950 0.25000000000000 127.600 > 81 85 Te 0.16651121125950 0.41651121125950 0.75000000000000 127.600 > 81 86 Te 0.66651121125950 0.41651121125950 0.75000000000000 127.600 > 81 87 Te 0.16651121125950 0.91651121125950 0.75000000000000 127.600 > 81 88 Te 0.66651121125950 0.91651121125950 0.75000000000000 127.600 > 81 89 Te 0.16651121125950 0.08348878874050 0.00000000000000 127.600 > 89 90 Te 0.66651121125950 0.08348878874050 0.00000000000000 127.600 > 89 91 Te 0.16651121125950 0.58348878874050 0.00000000000000 127.600 > 89 92 Te 0.66651121125950 0.58348878874050 0.00000000000000 127.600 > 89 93 Te 0.16651121125950 0.08348878874050 0.50000000000000 127.600 > 89 94 Te 0.66651121125950 0.08348878874050 0.50000000000000 127.600 > 89 95 Te 0.16651121125950 0.58348878874050 0.50000000000000 127.600 > 89 96 Te 0.66651121125950 0.58348878874050 0.50000000000000 127.600 > 89 97 Te 0.08348878874050 0.16651121125950 0.25000000000000 127.600 > 65 98 Te 0.58348878874050 0.16651121125950 0.25000000000000 127.600 > 65 99 Te 0.08348878874050 0.66651121125950 0.25000000000000 127.600 > 65 100 Te 0.58348878874050 0.66651121125950 0.25000000000000 127.600 > 65 101 Te 0.08348878874050 0.16651121125950 0.75000000000000 127.600 > 65 102 Te 0.58348878874050 0.16651121125950 0.75000000000000 127.600 > 65 103 Te 0.08348878874050 0.66651121125950 0.75000000000000 127.600 > 65 104 Te 0.58348878874050 0.66651121125950 0.75000000000000 127.600 > 65 105 Te 0.08348878874050 0.33348878874050 0.00000000000000 127.600 > 73 106 Te 0.58348878874050 0.33348878874050 0.00000000000000 127.600 > 73 107 Te 0.08348878874050 0.83348878874050 0.00000000000000 127.600 > 73 108 Te 0.58348878874050 0.83348878874050 0.00000000000000 127.600 > 73 109 Te 0.08348878874050 0.33348878874050 0.50000000000000 127.600 > 73 110 Te 0.58348878874050 0.33348878874050 0.50000000000000 127.600 > 73 111 Te 0.08348878874050 0.83348878874050 0.50000000000000 127.600 > 73 112 Te 0.58348878874050 0.83348878874050 0.50000000000000 127.600 > 73 113 Te 0.41651121125950 0.16651121125950 0.00000000000000 127.600 > 81 114 Te 0.91651121125950 0.16651121125950 0.00000000000000 127.600 > 81 115 Te 0.41651121125950 0.66651121125950 0.00000000000000 127.600 > 81 116 Te 0.91651121125950 0.66651121125950 0.00000000000000 127.600 > 81 117 Te 0.41651121125950 0.16651121125950 0.50000000000000 127.600 > 81 118 Te 0.91651121125950 0.16651121125950 0.50000000000000 127.600 > 81 119 Te 0.41651121125950 0.66651121125950 0.50000000000000 127.600 > 81 120 Te 0.91651121125950 0.66651121125950 0.50000000000000 127.600 > 81 121 Te 0.41651121125950 0.33348878874050 0.25000000000000 127.600 > 89 122 Te 0.91651121125950 0.33348878874050 0.25000000000000 127.600 > 89 123 Te 0.41651121125950 0.83348878874050 0.25000000000000 127.600 > 89 124 Te 0.91651121125950 0.83348878874050 0.25000000000000 127.600 > 89 125 Te 0.41651121125950 0.33348878874050 0.75000000000000 127.600 > 89 126 Te 0.91651121125950 0.33348878874050 0.75000000000000 127.600 > 89 127 Te 0.41651121125950 0.83348878874050 0.75000000000000 127.600 > 89 128 Te 0.91651121125950 0.83348878874050 0.75000000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0417163 0.0000000 0.0000000 0.0000000 6.0417163 0.0000000 0.0000000 0.0000000 7.7498180 -------------------------- Born effective charges -------------------------- 1 Al 1.8466161 0.0000000 0.0000000 0.0000000 1.8466161 0.0000000 0.0000000 0.0000000 3.5230224 2 Al 1.8466161 0.0000000 0.0000000 0.0000000 1.8466161 0.0000000 0.0000000 0.0000000 3.5230224 3 K 1.3815165 0.0000000 0.0000000 0.0000000 1.3815165 0.0000000 0.0000000 0.0000000 0.9850548 4 K 1.3815165 0.0000000 0.0000000 0.0000000 1.3815165 0.0000000 0.0000000 0.0000000 0.9850548 5 Te -1.6140663 0.2467557 0.0000000 0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 6 Te -1.6140663 -0.2467557 0.0000000 -0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 7 Te -1.6140663 -0.2467557 0.0000000 -0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 8 Te -1.6140663 0.2467557 0.0000000 0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 23:38:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:38:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.263593015000000 4.263593015000000 3.455808560000000 b 4.263593015000000 -4.263593015000000 3.455808560000000 c 4.263593015000000 4.263593015000000 -3.455808560000000 Atomic positions (fractional): 1 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 2 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 3 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 4 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 5 Te 0.83302242251900 0.66697757748100 0.50000000000000 127.600 6 Te 0.66697757748100 0.16697757748100 0.83395515496200 127.600 7 Te 0.33302242251900 0.83302242251900 0.16604484503800 127.600 8 Te 0.16697757748100 0.33302242251900 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.054372059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.054372059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.823234240000000 Atomic positions (fractional): 1 Al 0.25000000000000 0.00000000000000 0.37500000000000 26.982 > 1 2 Al 0.75000000000000 0.00000000000000 0.37500000000000 26.982 > 1 3 Al 0.25000000000000 0.50000000000000 0.37500000000000 26.982 > 1 4 Al 0.75000000000000 0.50000000000000 0.37500000000000 26.982 > 1 5 Al 0.25000000000000 0.00000000000000 0.87500000000000 26.982 > 1 6 Al 0.75000000000000 0.00000000000000 0.87500000000000 26.982 > 1 7 Al 0.25000000000000 0.50000000000000 0.87500000000000 26.982 > 1 8 Al 0.75000000000000 0.50000000000000 0.87500000000000 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 0.25000000000000 0.12500000000000 26.982 > 1 18 Al 0.50000000000000 0.25000000000000 0.12500000000000 26.982 > 1 19 Al 0.00000000000000 0.75000000000000 0.12500000000000 26.982 > 1 20 Al 0.50000000000000 0.75000000000000 0.12500000000000 26.982 > 1 21 Al 0.00000000000000 0.25000000000000 0.62500000000000 26.982 > 1 22 Al 0.50000000000000 0.25000000000000 0.62500000000000 26.982 > 1 23 Al 0.00000000000000 0.75000000000000 0.62500000000000 26.982 > 1 24 Al 0.50000000000000 0.75000000000000 0.62500000000000 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 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 33 38 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 33 39 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 33 40 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 33 41 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 41 42 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 41 43 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 41 44 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 41 45 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 41 46 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 41 47 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 41 48 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 41 49 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 33 50 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 33 51 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 33 52 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 33 53 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 33 54 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 33 55 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 33 56 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 33 57 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 41 58 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 41 59 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 41 60 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 41 61 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 41 62 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 41 63 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 41 64 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 41 65 Te 0.33348878874050 0.41651121125950 0.00000000000000 127.600 > 65 66 Te 0.83348878874050 0.41651121125950 0.00000000000000 127.600 > 65 67 Te 0.33348878874050 0.91651121125950 0.00000000000000 127.600 > 65 68 Te 0.83348878874050 0.91651121125950 0.00000000000000 127.600 > 65 69 Te 0.33348878874050 0.41651121125950 0.50000000000000 127.600 > 65 70 Te 0.83348878874050 0.41651121125950 0.50000000000000 127.600 > 65 71 Te 0.33348878874050 0.91651121125950 0.50000000000000 127.600 > 65 72 Te 0.83348878874050 0.91651121125950 0.50000000000000 127.600 > 65 73 Te 0.33348878874050 0.08348878874050 0.25000000000000 127.600 > 73 74 Te 0.83348878874050 0.08348878874050 0.25000000000000 127.600 > 73 75 Te 0.33348878874050 0.58348878874050 0.25000000000000 127.600 > 73 76 Te 0.83348878874050 0.58348878874050 0.25000000000000 127.600 > 73 77 Te 0.33348878874050 0.08348878874050 0.75000000000000 127.600 > 73 78 Te 0.83348878874050 0.08348878874050 0.75000000000000 127.600 > 73 79 Te 0.33348878874050 0.58348878874050 0.75000000000000 127.600 > 73 80 Te 0.83348878874050 0.58348878874050 0.75000000000000 127.600 > 73 81 Te 0.16651121125950 0.41651121125950 0.25000000000000 127.600 > 81 82 Te 0.66651121125950 0.41651121125950 0.25000000000000 127.600 > 81 83 Te 0.16651121125950 0.91651121125950 0.25000000000000 127.600 > 81 84 Te 0.66651121125950 0.91651121125950 0.25000000000000 127.600 > 81 85 Te 0.16651121125950 0.41651121125950 0.75000000000000 127.600 > 81 86 Te 0.66651121125950 0.41651121125950 0.75000000000000 127.600 > 81 87 Te 0.16651121125950 0.91651121125950 0.75000000000000 127.600 > 81 88 Te 0.66651121125950 0.91651121125950 0.75000000000000 127.600 > 81 89 Te 0.16651121125950 0.08348878874050 0.00000000000000 127.600 > 89 90 Te 0.66651121125950 0.08348878874050 0.00000000000000 127.600 > 89 91 Te 0.16651121125950 0.58348878874050 0.00000000000000 127.600 > 89 92 Te 0.66651121125950 0.58348878874050 0.00000000000000 127.600 > 89 93 Te 0.16651121125950 0.08348878874050 0.50000000000000 127.600 > 89 94 Te 0.66651121125950 0.08348878874050 0.50000000000000 127.600 > 89 95 Te 0.16651121125950 0.58348878874050 0.50000000000000 127.600 > 89 96 Te 0.66651121125950 0.58348878874050 0.50000000000000 127.600 > 89 97 Te 0.08348878874050 0.16651121125950 0.25000000000000 127.600 > 65 98 Te 0.58348878874050 0.16651121125950 0.25000000000000 127.600 > 65 99 Te 0.08348878874050 0.66651121125950 0.25000000000000 127.600 > 65 100 Te 0.58348878874050 0.66651121125950 0.25000000000000 127.600 > 65 101 Te 0.08348878874050 0.16651121125950 0.75000000000000 127.600 > 65 102 Te 0.58348878874050 0.16651121125950 0.75000000000000 127.600 > 65 103 Te 0.08348878874050 0.66651121125950 0.75000000000000 127.600 > 65 104 Te 0.58348878874050 0.66651121125950 0.75000000000000 127.600 > 65 105 Te 0.08348878874050 0.33348878874050 0.00000000000000 127.600 > 73 106 Te 0.58348878874050 0.33348878874050 0.00000000000000 127.600 > 73 107 Te 0.08348878874050 0.83348878874050 0.00000000000000 127.600 > 73 108 Te 0.58348878874050 0.83348878874050 0.00000000000000 127.600 > 73 109 Te 0.08348878874050 0.33348878874050 0.50000000000000 127.600 > 73 110 Te 0.58348878874050 0.33348878874050 0.50000000000000 127.600 > 73 111 Te 0.08348878874050 0.83348878874050 0.50000000000000 127.600 > 73 112 Te 0.58348878874050 0.83348878874050 0.50000000000000 127.600 > 73 113 Te 0.41651121125950 0.16651121125950 0.00000000000000 127.600 > 81 114 Te 0.91651121125950 0.16651121125950 0.00000000000000 127.600 > 81 115 Te 0.41651121125950 0.66651121125950 0.00000000000000 127.600 > 81 116 Te 0.91651121125950 0.66651121125950 0.00000000000000 127.600 > 81 117 Te 0.41651121125950 0.16651121125950 0.50000000000000 127.600 > 81 118 Te 0.91651121125950 0.16651121125950 0.50000000000000 127.600 > 81 119 Te 0.41651121125950 0.66651121125950 0.50000000000000 127.600 > 81 120 Te 0.91651121125950 0.66651121125950 0.50000000000000 127.600 > 81 121 Te 0.41651121125950 0.33348878874050 0.25000000000000 127.600 > 89 122 Te 0.91651121125950 0.33348878874050 0.25000000000000 127.600 > 89 123 Te 0.41651121125950 0.83348878874050 0.25000000000000 127.600 > 89 124 Te 0.91651121125950 0.83348878874050 0.25000000000000 127.600 > 89 125 Te 0.41651121125950 0.33348878874050 0.75000000000000 127.600 > 89 126 Te 0.91651121125950 0.33348878874050 0.75000000000000 127.600 > 89 127 Te 0.41651121125950 0.83348878874050 0.75000000000000 127.600 > 89 128 Te 0.91651121125950 0.83348878874050 0.75000000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0417163 0.0000000 0.0000000 0.0000000 6.0417163 0.0000000 0.0000000 0.0000000 7.7498180 -------------------------- Born effective charges -------------------------- 1 Al 1.8466161 0.0000000 0.0000000 0.0000000 1.8466161 0.0000000 0.0000000 0.0000000 3.5230224 2 Al 1.8466161 0.0000000 0.0000000 0.0000000 1.8466161 0.0000000 0.0000000 0.0000000 3.5230224 3 K 1.3815165 0.0000000 0.0000000 0.0000000 1.3815165 0.0000000 0.0000000 0.0000000 0.9850548 4 K 1.3815165 0.0000000 0.0000000 0.0000000 1.3815165 0.0000000 0.0000000 0.0000000 0.9850548 5 Te -1.6140663 0.2467557 0.0000000 0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 6 Te -1.6140663 -0.2467557 0.0000000 -0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 7 Te -1.6140663 -0.2467557 0.0000000 -0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 8 Te -1.6140663 0.2467557 0.0000000 0.2467557 -1.6140663 0.0000000 0.0000000 0.0000000 -2.2540386 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 6 84 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 7 7 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: 0.66, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 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 1.757 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 10.085 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 9.649 9.649 0.000) 13.646 0.470 ( 11.383 11.383 0.000) 16.099 0.779 ( 17.438 17.438 0.000) 24.661 1.751 ( -1.068 -1.068 0.000) 1.510 1.982 ( -0.855 -0.855 0.000) 1.208 2.028 ( -3.063 -3.063 0.000) 4.331 2.076 ( 3.747 3.747 0.000) 5.299 2.173 ( -0.056 -0.056 0.000) 0.079 2.368 ( 3.410 3.410 0.000) 4.823 2.459 ( -0.009 -0.009 0.000) 0.013 2.792 ( -3.993 -3.993 0.000) 5.646 2.848 ( -1.677 -1.677 0.000) 2.371 3.175 ( 0.226 0.226 0.000) 0.320 3.503 ( -0.653 -0.653 0.000) 0.924 3.582 ( 2.184 2.184 0.000) 3.089 3.839 ( -4.726 -4.726 0.000) 6.683 4.170 ( 0.650 0.650 0.000) 0.919 4.444 ( 0.173 0.173 0.000) 0.244 7.423 ( 0.079 0.079 0.000) 0.111 7.429 ( 0.358 0.358 0.000) 0.506 8.294 ( 0.142 0.142 0.000) 0.201 8.937 ( 1.612 1.612 0.000) 2.280 9.429 ( 0.803 0.803 0.000) 1.136 10.139 ( 2.677 2.677 0.000) 3.786 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.768 ( 11.317 11.317 0.000) 16.005 0.859 ( 7.981 7.981 0.000) 11.287 1.279 ( 7.752 7.752 0.000) 10.963 1.594 ( -7.035 -7.035 0.000) 9.949 1.931 ( -1.640 -1.640 0.000) 2.319 1.992 ( 0.838 0.838 0.000) 1.186 2.259 ( 5.018 5.018 0.000) 7.097 2.263 ( 4.774 4.774 0.000) 6.751 2.446 ( 0.507 0.507 0.000) 0.717 2.463 ( 0.348 0.348 0.000) 0.492 2.622 ( -4.098 -4.098 0.000) 5.795 2.753 ( -3.060 -3.060 0.000) 4.328 3.148 ( -2.005 -2.005 0.000) 2.835 3.488 ( 0.000 0.000 0.000) 0.001 3.635 ( -4.632 -4.632 0.000) 6.551 3.665 ( 1.707 1.707 0.000) 2.414 4.199 ( 0.721 0.721 0.000) 1.020 4.455 ( 0.332 0.332 0.000) 0.470 7.427 ( 0.088 0.088 0.000) 0.125 7.444 ( 0.345 0.345 0.000) 0.487 8.302 ( 0.186 0.186 0.000) 0.263 8.983 ( 0.531 0.531 0.000) 0.752 9.445 ( -0.143 -0.143 0.000) 0.203 10.272 ( 3.573 3.573 0.000) 5.053 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.291 ( -0.000 -0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 8.306 ( 0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 9.435 ( 0.000 0.000 0.000) 0.000 10.355 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 0.000 9.728 13.295) 16.474 0.551 ( 0.000 13.883 12.730) 18.836 0.900 ( -0.000 11.011 28.977) 30.998 1.780 ( -0.000 -1.379 1.850) 2.307 2.008 ( 0.000 0.612 0.619) 0.871 2.037 ( 0.000 3.002 0.785) 3.103 2.050 ( -0.000 -4.927 -1.769) 5.235 2.141 ( 0.000 2.398 -2.885) 3.752 2.273 ( 0.000 3.080 -4.268) 5.264 2.666 ( -0.000 -3.492 13.940) 14.371 2.814 ( -0.000 -5.449 -3.291) 6.366 2.886 ( -0.000 -0.253 2.082) 2.097 3.018 ( 0.000 2.830 -9.527) 9.938 3.482 ( -0.000 -2.544 -1.212) 2.818 3.634 ( 0.000 5.746 -10.491) 11.961 3.665 ( -0.000 1.381 7.097) 7.230 4.148 ( 0.000 0.408 -1.348) 1.408 4.370 ( 0.000 0.147 -6.966) 6.968 7.423 ( 0.000 0.269 0.114) 0.292 7.430 ( 0.000 0.828 0.340) 0.895 8.801 ( -0.000 -12.044 19.749) 23.132 8.981 ( 0.000 3.272 4.477) 5.546 9.523 ( -0.000 -8.800 8.194) 12.024 10.049 ( 0.000 2.494 -5.933) 6.436 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.15 -0.01 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 3.717 11.962 9.477) 15.707 0.885 ( 5.530 10.721 12.079) 17.071 1.215 ( 4.394 11.032 10.343) 15.748 1.715 ( -4.212 -2.353 -0.111) 4.826 1.951 ( 0.493 -3.275 -1.303) 3.559 1.994 ( -3.114 -0.231 -0.223) 3.130 2.137 ( 4.274 2.229 -2.069) 5.246 2.215 ( -0.195 6.128 -0.440) 6.147 2.360 ( 3.419 2.516 -2.958) 5.173 2.590 ( -2.167 -2.116 9.600) 10.067 2.698 ( -0.774 -4.254 1.130) 4.469 2.861 ( -1.523 -1.063 4.897) 5.237 3.073 ( 1.175 0.479 -5.969) 6.102 3.446 ( 1.821 -3.133 -2.090) 4.183 3.610 ( -3.114 -3.467 -7.666) 8.971 3.706 ( 1.219 0.569 4.795) 4.980 4.161 ( 0.624 0.278 -1.991) 2.105 4.378 ( 0.097 0.558 -6.963) 6.986 7.425 ( -0.373 0.453 -0.014) 0.587 7.458 ( 0.743 0.842 1.545) 1.910 8.585 ( -1.821 -5.382 22.063) 22.783 9.052 ( -1.525 4.724 4.300) 6.567 9.437 ( -1.062 -0.376 -0.271) 1.159 10.146 ( 2.317 4.616 -6.285) 8.135 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.15 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 8.571 10.313 6.200) 14.774 1.143 ( 2.846 5.711 11.688) 13.316 1.359 ( -0.949 -2.759 2.496) 3.840 1.533 ( -9.272 1.493 0.548) 9.407 1.894 ( -2.207 -0.889 -2.904) 3.754 1.969 ( -0.650 1.661 -4.562) 4.898 2.196 ( 0.783 -1.350 -10.749) 10.862 2.386 ( 4.780 4.491 2.034) 6.867 2.491 ( 0.152 -1.174 3.960) 4.133 2.529 ( 1.187 4.100 3.781) 5.703 2.643 ( 0.731 -1.558 8.956) 9.120 2.776 ( -3.214 -2.139 6.900) 7.906 3.056 ( -0.836 -1.873 -2.539) 3.264 3.435 ( 2.366 -2.331 -4.049) 5.237 3.472 ( -1.449 -3.304 -5.425) 6.515 3.735 ( 1.189 -0.309 3.682) 3.882 4.178 ( 0.779 -0.151 -2.564) 2.684 4.392 ( -0.160 0.673 -6.913) 6.947 7.426 ( -0.453 0.503 -0.187) 0.702 7.482 ( 0.330 0.386 2.541) 2.591 8.509 ( 0.067 -1.532 17.863) 17.929 9.089 ( -3.574 4.253 4.723) 7.292 9.412 ( -1.505 0.459 -3.003) 3.390 10.275 ( 1.206 3.336 -6.361) 7.283 ======================= Grid point 13 (8/64) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 8.569 12.028) 14.768 1.052 ( 0.000 12.492 10.354) 16.225 1.539 ( -0.000 1.052 19.624) 19.652 1.761 ( -0.000 -2.984 0.703) 3.066 1.903 ( -0.000 -3.604 -3.770) 5.216 1.953 ( 0.000 -1.266 -7.532) 7.637 2.030 ( 0.000 -1.039 -3.864) 4.001 2.243 ( 0.000 4.149 1.868) 4.550 2.304 ( 0.000 8.631 3.999) 9.512 2.549 ( 0.000 -2.794 -11.817) 12.143 2.927 ( -0.000 -0.684 11.836) 11.856 2.986 ( 0.000 2.343 -0.050) 2.344 3.013 ( -0.000 1.082 11.696) 11.746 3.375 ( -0.000 -4.041 -2.690) 4.854 3.475 ( 0.000 -2.726 -7.450) 7.933 3.799 ( -0.000 -0.724 4.586) 4.643 4.103 ( 0.000 -0.503 -2.898) 2.941 4.169 ( 0.000 1.125 -12.953) 13.002 7.448 ( -0.000 0.775 1.349) 1.556 7.472 ( 0.000 1.409 1.228) 1.869 9.004 ( -0.000 -4.232 14.309) 14.922 9.162 ( 0.000 4.234 4.411) 6.114 9.526 ( -0.000 -7.015 7.060) 9.953 9.938 ( 0.000 4.820 -11.292) 12.278 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.31 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 3.326 8.535 9.726) 13.360 1.304 ( 1.986 9.578 8.265) 12.805 1.534 ( -0.711 -1.448 11.475) 11.588 1.675 ( -3.963 -1.317 -0.604) 4.220 1.850 ( -0.345 -1.548 -4.536) 4.805 1.896 ( -2.475 -1.118 -5.282) 5.940 1.973 ( -2.501 -2.255 -9.661) 10.231 2.344 ( 0.349 3.348 0.329) 3.382 2.497 ( 4.761 1.870 0.386) 5.130 2.542 ( 2.341 4.992 -1.159) 5.634 2.918 ( 0.487 -0.823 16.423) 16.451 3.003 ( -2.266 0.081 9.205) 9.480 3.029 ( -0.266 1.312 1.472) 1.990 3.304 ( 0.640 -4.465 -4.290) 6.225 3.374 ( -0.781 -4.660 -6.448) 7.994 3.784 ( 1.510 -2.201 3.046) 4.050 4.096 ( 0.287 -0.497 -3.989) 4.030 4.198 ( -0.515 2.099 -11.762) 11.959 7.453 ( -1.059 1.098 1.201) 1.941 7.512 ( 0.989 0.970 1.257) 1.871 8.918 ( 0.829 -4.301 19.409) 19.897 9.237 ( -1.359 4.383 3.120) 5.549 9.414 ( -2.653 -1.816 0.390) 3.238 10.067 ( 0.896 6.190 -11.107) 12.747 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.31 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.320 ( 0.024 -0.024 6.458) 6.458 1.394 ( -0.805 0.805 6.860) 6.954 1.516 ( -0.605 0.605 15.480) 15.503 1.586 ( -3.892 3.892 -3.460) 6.501 1.822 ( -1.998 1.998 -3.043) 4.153 1.882 ( -2.831 2.831 -6.258) 7.429 1.892 ( 2.568 -2.568 -12.848) 13.351 2.350 ( -0.371 0.371 -5.788) 5.812 2.594 ( 2.775 -2.775 3.822) 5.478 2.671 ( -1.633 1.633 0.038) 2.309 2.914 ( -0.113 0.113 16.931) 16.932 2.955 ( -0.698 0.698 12.689) 12.728 3.028 ( -0.846 0.846 1.910) 2.254 3.239 ( 1.987 -1.987 -7.446) 7.959 3.332 ( 2.264 -2.264 -4.416) 5.455 3.777 ( 2.462 -2.462 2.418) 4.239 4.094 ( 0.471 -0.471 -4.603) 4.651 4.217 ( -1.614 1.614 -11.185) 11.416 7.453 ( -1.166 1.166 1.127) 1.997 7.532 ( 0.066 -0.066 1.269) 1.272 8.885 ( 2.442 -2.442 20.832) 21.116 9.272 ( -3.463 3.463 3.876) 6.245 9.360 ( -1.073 1.073 -3.172) 3.516 10.149 ( -2.778 2.778 -11.047) 11.725 ======================= Grid point 19 (11/64) ======================= q-point: ( 0.31 -0.02 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.820 ( -4.820 4.820 14.474) 15.999 0.916 ( -7.832 7.832 11.335) 15.848 1.523 ( -0.729 0.729 25.611) 25.632 1.790 ( 3.591 -3.591 2.398) 5.617 1.941 ( 2.048 -2.048 -7.275) 7.831 1.967 ( 1.028 -1.028 -6.216) 6.384 2.067 ( 1.586 -1.586 -2.685) 3.498 2.125 ( -4.203 4.203 4.141) 7.244 2.262 ( -5.205 5.205 1.386) 7.491 2.580 ( 1.479 -1.479 -13.943) 14.099 2.947 ( -0.735 0.735 4.000) 4.133 2.951 ( -0.989 0.989 3.437) 3.710 2.994 ( 0.259 -0.259 14.625) 14.630 3.443 ( 1.194 -1.194 -3.276) 3.686 3.473 ( 0.738 -0.738 -6.357) 6.442 3.807 ( -0.510 0.510 5.510) 5.557 4.110 ( 0.101 -0.101 -2.425) 2.429 4.158 ( -0.095 0.095 -13.552) 13.552 7.432 ( 0.088 -0.088 1.384) 1.390 7.462 ( -1.243 1.243 1.294) 2.183 9.054 ( 1.048 -1.048 10.243) 10.349 9.103 ( -1.529 1.529 5.904) 6.287 9.622 ( 7.528 -7.528 9.820) 14.484 9.893 ( -2.305 2.305 -11.364) 11.822 ======================= Grid point 20 (12/64) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.000 6.611 10.313) 12.250 1.419 ( 0.000 6.191 2.976) 6.869 1.632 ( 0.000 -3.270 -5.771) 6.633 1.634 ( -0.000 -6.101 -4.579) 7.629 1.811 ( -0.000 -2.414 3.669) 4.392 1.847 ( 0.000 2.039 -1.697) 2.653 2.004 ( -0.000 -1.628 8.518) 8.672 2.265 ( 0.000 0.462 -13.100) 13.108 2.424 ( -0.000 2.413 3.534) 4.279 2.477 ( 0.000 3.460 -1.552) 3.792 3.081 ( -0.000 2.094 3.992) 4.508 3.104 ( 0.000 3.027 3.875) 4.918 3.237 ( -0.000 -2.736 -2.539) 3.732 3.246 ( -0.000 -4.958 -4.391) 6.623 3.387 ( -0.000 0.470 19.234) 19.239 3.729 ( 0.000 -3.553 -10.162) 10.765 4.001 ( 0.000 3.542 -4.029) 5.365 4.019 ( 0.000 -1.230 -3.200) 3.428 7.494 ( -0.000 0.618 1.140) 1.296 7.509 ( 0.000 0.588 -0.148) 0.607 9.196 ( -0.000 -0.646 7.786) 7.812 9.267 ( 0.000 1.491 -0.595) 1.606 9.548 ( -0.000 -8.029 9.959) 12.792 9.804 ( 0.000 8.310 -13.170) 15.572 ======================= Grid point 21 (13/64) ======================= q-point: (-0.54 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 1.057 0.698 -3.230) 3.469 1.457 ( 1.343 0.211 -4.251) 4.463 1.534 ( -0.467 -1.926 1.486) 2.477 1.613 ( 1.250 -2.183 1.567) 2.964 1.814 ( -1.148 4.599 3.152) 5.693 1.878 ( -2.182 3.165 1.102) 3.999 1.924 ( -4.976 -0.669 8.085) 9.517 2.227 ( -2.646 0.417 -9.643) 10.008 2.508 ( 6.263 -2.375 -1.323) 6.828 2.563 ( 3.201 0.238 -7.369) 8.038 3.091 ( 0.009 -1.268 -1.748) 2.160 3.126 ( -0.524 -1.113 -0.394) 1.291 3.166 ( -1.923 1.549 6.229) 6.700 3.216 ( -0.059 0.109 1.285) 1.291 3.391 ( 0.113 -0.089 21.094) 21.095 3.679 ( 2.307 -3.661 -8.656) 9.677 4.000 ( -0.276 -0.202 -3.846) 3.861 4.057 ( -1.276 2.929 -5.382) 6.259 7.498 ( -0.693 0.715 0.739) 1.240 7.523 ( 0.264 0.252 -1.461) 1.506 9.201 ( 1.520 -0.655 10.108) 10.243 9.297 ( 0.666 0.950 -2.409) 2.674 9.409 ( -1.003 -4.418 7.129) 8.447 9.953 ( -2.656 7.697 -12.604) 15.006 ======================= Grid point 24 (14/64) ======================= q-point: ( 0.46 -0.04 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -6.173 2.760 12.030) 13.800 1.288 ( -7.405 2.797 9.425) 12.308 1.704 ( 4.508 -0.405 -6.402) 7.840 1.737 ( 3.678 -1.153 -7.289) 8.245 1.793 ( 0.223 -3.520 -1.901) 4.006 1.886 ( 5.537 -0.454 4.724) 7.293 1.981 ( 1.500 -5.077 9.166) 10.585 2.204 ( -0.662 -2.559 -12.074) 12.359 2.428 ( -5.205 6.284 3.603) 8.920 2.456 ( -5.442 5.816 3.417) 8.667 3.022 ( -1.977 -0.597 2.957) 3.607 3.066 ( -1.872 1.039 4.604) 5.078 3.289 ( 3.745 -1.641 -5.606) 6.939 3.313 ( 2.889 -1.359 -5.469) 6.333 3.375 ( -0.986 0.410 18.094) 18.125 3.802 ( 1.877 1.351 -15.536) 15.707 3.931 ( -2.131 -0.846 0.951) 2.482 4.043 ( 1.356 -0.549 -2.388) 2.800 7.478 ( -0.215 -0.397 2.465) 2.506 7.504 ( -0.644 0.586 0.211) 0.896 9.213 ( -0.345 1.053 5.544) 5.654 9.242 ( -1.543 0.629 2.802) 3.260 9.673 ( 1.343 -1.590 -2.406) 3.182 9.696 ( 2.750 -1.246 0.122) 3.021 ======================= Grid point 26 (15/64) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 -6.312 -12.965) 14.420 1.259 ( -0.000 -8.874 -9.747) 13.181 1.710 ( -0.000 3.902 9.626) 10.386 1.748 ( 0.000 4.580 5.464) 7.130 1.833 ( 0.000 1.402 0.434) 1.468 1.887 ( 0.000 4.813 -5.285) 7.148 2.041 ( 0.000 2.065 -8.659) 8.902 2.249 ( -0.000 -1.106 15.518) 15.557 2.347 ( -0.000 -5.131 -7.297) 8.921 2.386 ( -0.000 -5.879 -3.015) 6.607 3.035 ( 0.000 -2.182 -4.014) 4.569 3.048 ( -0.000 -2.480 -3.533) 4.316 3.302 ( 0.000 3.483 4.515) 5.703 3.329 ( -0.000 3.160 4.656) 5.627 3.371 ( 0.000 -1.032 -15.971) 16.005 3.788 ( -0.000 2.314 13.855) 14.047 3.940 ( -0.000 -2.486 0.671) 2.575 4.048 ( 0.000 1.652 1.851) 2.481 7.484 ( 0.000 -0.355 -2.001) 2.032 7.496 ( -0.000 -0.686 -0.994) 1.207 9.203 ( 0.000 -0.027 -6.045) 6.045 9.235 ( -0.000 -1.729 -2.141) 2.752 9.668 ( -0.000 -5.477 14.363) 15.372 9.731 ( 0.000 10.258 -11.811) 15.644 ======================= Grid point 27 (16/64) ======================= q-point: (-0.38 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 3.425 -3.425 -13.749) 14.577 1.162 ( 5.139 -5.139 -12.555) 14.506 1.759 ( -1.311 1.311 8.822) 9.015 1.773 ( -0.869 0.869 11.014) 11.083 1.860 ( -5.050 5.050 -4.226) 8.298 1.989 ( -2.577 2.577 -16.901) 17.289 2.012 ( -3.565 3.565 2.741) 5.738 2.196 ( -0.092 0.092 8.180) 8.181 2.321 ( 5.239 -5.239 -1.607) 7.582 2.336 ( 6.368 -6.368 -4.598) 10.112 3.000 ( 0.312 -0.312 -2.956) 2.989 3.032 ( 1.542 -1.542 -3.912) 4.478 3.346 ( -1.160 1.160 0.021) 1.640 3.353 ( -1.440 1.440 5.410) 5.780 3.357 ( 0.182 -0.182 -10.528) 10.531 3.819 ( 0.038 -0.038 19.022) 19.022 3.909 ( 0.237 -0.237 -4.471) 4.484 4.067 ( -0.986 0.986 1.089) 1.769 7.477 ( -0.091 0.091 -2.650) 2.653 7.492 ( 0.585 -0.585 -1.379) 1.608 9.203 ( 0.536 -0.536 -4.877) 4.936 9.216 ( 1.029 -1.029 -4.816) 5.031 9.613 ( 2.262 -2.262 15.326) 15.656 9.848 ( -6.704 6.704 -11.495) 14.900 ======================= Grid point 29 (17/64) ======================= q-point: (-0.38 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 6.363 2.287 -9.682) 11.810 1.426 ( 5.453 0.697 -3.004) 6.265 1.603 ( -4.922 -1.176 2.485) 5.638 1.665 ( -3.367 1.300 8.226) 8.983 1.795 ( -2.385 -1.828 -2.283) 3.774 1.822 ( 1.940 -2.414 1.546) 3.461 1.950 ( -1.595 -4.467 -10.500) 11.521 2.217 ( 0.634 -3.311 11.697) 12.173 2.506 ( 2.376 6.758 -1.670) 7.355 2.536 ( 2.666 5.078 0.818) 5.793 3.074 ( 2.955 -0.810 -3.942) 4.993 3.101 ( 1.615 -0.296 -4.448) 4.742 3.211 ( -4.017 -2.337 3.665) 5.919 3.248 ( -3.223 0.046 4.527) 5.557 3.389 ( 0.395 0.196 -19.992) 19.997 3.750 ( -3.341 1.983 11.051) 11.714 3.984 ( 2.717 -1.513 2.831) 4.205 4.022 ( -0.397 0.063 4.023) 4.043 7.485 ( 0.541 -0.609 -1.784) 1.961 7.515 ( 0.499 0.453 0.843) 1.080 9.213 ( -0.411 1.637 -7.379) 7.570 9.272 ( 1.498 0.476 0.018) 1.572 9.522 ( -7.222 -2.497 -11.209) 13.566 9.803 ( 7.170 -0.104 14.002) 15.732 ======================= Grid point 30 (18/64) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -0.223 0.223 1.268) 1.307 1.493 ( -0.255 0.255 0.438) 0.568 1.514 ( -0.829 0.829 -3.853) 4.027 1.655 ( -2.575 2.575 4.182) 5.546 1.746 ( 4.756 -4.756 3.940) 7.796 1.820 ( 3.448 -3.448 0.107) 4.877 1.869 ( 0.315 -0.315 -15.569) 15.575 2.184 ( 1.623 -1.623 10.706) 10.949 2.620 ( -4.198 4.198 0.918) 6.007 2.625 ( -2.485 2.485 3.612) 5.039 3.093 ( 0.399 -0.399 1.946) 2.026 3.114 ( 0.887 -0.887 -6.962) 7.074 3.117 ( 1.688 -1.688 -1.768) 2.971 3.223 ( -0.842 0.842 3.783) 3.966 3.394 ( -0.152 0.152 -21.552) 21.553 3.736 ( -3.306 3.306 10.384) 11.388 3.987 ( 1.295 -1.295 2.991) 3.508 4.029 ( 1.202 -1.202 5.282) 5.549 7.484 ( 0.634 -0.634 -1.757) 1.972 7.525 ( 0.015 -0.015 1.838) 1.838 9.234 ( -1.572 1.572 -7.428) 7.753 9.309 ( 0.010 -0.010 2.038) 2.038 9.398 ( -0.845 0.845 -12.890) 12.945 9.884 ( 4.136 -4.136 14.330) 15.478 ======================= Grid point 32 (19/64) ======================= q-point: (-0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 -5.655 -14.627) 15.683 0.826 ( -0.000 -9.679 -13.550) 16.652 1.515 ( 0.000 -1.065 -28.520) 28.540 1.836 ( 0.000 4.550 -3.540) 5.764 1.965 ( -0.000 1.993 7.079) 7.354 1.973 ( -0.000 0.681 7.504) 7.535 2.037 ( 0.000 0.132 -1.978) 1.983 2.142 ( -0.000 -7.604 -3.624) 8.423 2.188 ( -0.000 -1.520 2.568) 2.984 2.596 ( -0.000 1.767 16.115) 16.212 2.932 ( 0.000 -0.212 -4.946) 4.950 2.945 ( -0.000 -1.670 -1.502) 2.246 3.000 ( 0.000 -0.005 -15.475) 15.475 3.443 ( 0.000 2.603 2.843) 3.854 3.488 ( -0.000 -1.009 5.424) 5.517 3.800 ( 0.000 -0.389 -5.740) 5.753 4.111 ( -0.000 0.219 2.052) 2.064 4.158 ( -0.000 -0.172 13.471) 13.472 7.437 ( 0.000 -0.308 -1.426) 1.459 7.446 ( -0.000 -1.092 -1.341) 1.729 9.057 ( 0.000 1.308 -8.302) 8.404 9.094 ( 0.000 -2.576 -5.850) 6.392 9.709 ( 0.000 10.219 -9.607) 14.026 9.870 ( -0.000 -2.224 11.255) 11.472 ======================= Grid point 34 (20/64) ======================= q-point: (-0.23 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 8.497 3.782 -12.176) 15.322 1.101 ( 10.531 4.493 -9.065) 14.604 1.539 ( 0.671 -0.020 -18.690) 18.703 1.721 ( -3.206 -3.366 -0.890) 4.733 1.893 ( -2.675 -1.965 5.576) 6.489 1.931 ( -2.222 -1.629 4.407) 5.197 2.021 ( -2.399 -1.488 8.183) 8.657 2.243 ( 6.316 2.207 -3.658) 7.625 2.380 ( 6.783 5.452 -3.442) 9.359 2.545 ( -1.895 -0.217 9.344) 9.537 2.938 ( -1.040 0.966 -11.727) 11.813 2.985 ( 1.706 -0.650 -4.786) 5.123 3.003 ( 1.084 -0.300 -6.863) 6.955 3.387 ( -3.885 0.800 3.703) 5.426 3.449 ( -2.537 -2.520 7.176) 8.018 3.810 ( -0.456 0.909 -4.683) 4.792 4.105 ( -0.399 0.187 3.279) 3.308 4.167 ( 0.994 -0.175 13.171) 13.210 7.437 ( 0.519 -0.652 -1.300) 1.544 7.489 ( 1.330 1.235 -1.246) 2.202 9.004 ( -3.949 -0.149 -15.796) 16.283 9.156 ( 3.634 -0.438 -5.126) 6.298 9.482 ( -5.566 -3.880 -5.791) 8.920 9.960 ( 4.554 2.125 11.449) 12.503 ======================= Grid point 35 (21/64) ======================= q-point: (-0.23 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 7.269 7.211 -8.370) 13.225 1.352 ( 6.520 2.576 -5.511) 8.917 1.513 ( -2.456 -1.639 -12.346) 12.694 1.570 ( -1.733 -6.695 -4.655) 8.336 1.808 ( -0.607 -2.602 4.838) 5.526 1.855 ( -0.343 -1.803 5.408) 5.711 1.944 ( -2.392 -0.423 12.785) 13.013 2.344 ( 0.640 -0.270 5.709) 5.751 2.599 ( 3.246 4.633 -3.761) 6.793 2.602 ( 3.710 3.487 -3.061) 5.941 2.919 ( -1.063 -0.958 -11.616) 11.704 2.958 ( -0.367 -1.443 -15.926) 15.996 3.020 ( 0.220 -0.635 0.232) 0.711 3.298 ( -3.917 -1.091 7.621) 8.638 3.373 ( -1.735 0.552 5.086) 5.402 3.815 ( -1.299 1.400 -3.804) 4.256 4.105 ( -0.507 0.606 4.564) 4.631 4.184 ( 1.480 -0.822 12.635) 12.748 7.435 ( 0.646 -0.694 -1.177) 1.512 7.528 ( 0.541 0.594 -1.263) 1.497 8.940 ( -2.957 1.304 -21.470) 21.712 9.201 ( 3.264 -2.001 -5.480) 6.685 9.359 ( -1.061 -2.379 1.318) 2.920 10.086 ( 3.560 0.904 11.671) 12.235 ======================= Grid point 38 (22/64) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 -0.000 -17.581) 17.581 0.374 ( 0.000 -0.000 -17.581) 17.581 0.786 ( 0.000 -0.000 -36.903) 36.903 1.799 ( 0.000 -0.000 -3.878) 3.878 1.997 ( 0.000 -0.000 -0.155) 0.155 1.997 ( 0.000 -0.000 -0.155) 0.155 2.123 ( -0.000 0.000 3.641) 3.641 2.123 ( -0.000 0.000 3.641) 3.641 2.219 ( -0.000 0.000 1.402) 1.402 2.726 ( 0.000 -0.000 -10.157) 10.157 2.888 ( 0.000 -0.000 -0.921) 0.921 2.888 ( 0.000 -0.000 -0.921) 0.921 2.970 ( -0.000 0.000 15.209) 15.209 3.510 ( -0.000 0.000 1.067) 1.067 3.510 ( -0.000 0.000 1.067) 1.067 3.648 ( 0.000 -0.000 -7.829) 7.829 4.143 ( -0.000 0.000 1.112) 1.112 4.369 ( -0.000 0.000 6.948) 6.948 7.420 ( 0.000 -0.000 -0.075) 0.075 7.420 ( 0.000 -0.000 -0.075) 0.075 8.949 ( 0.000 -0.000 -4.673) 4.673 8.949 ( 0.000 -0.000 -4.673) 4.673 9.715 ( 0.000 -0.000 -3.858) 3.858 10.025 ( -0.000 0.000 5.774) 5.774 ======================= Grid point 39 (23/64) ======================= q-point: (-0.07 -0.07 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 6.895 6.895 -13.225) 16.431 0.682 ( 9.642 9.642 -12.154) 18.267 1.001 ( 9.414 9.414 -21.655) 25.421 1.758 ( -1.924 -1.924 -0.814) 2.840 2.003 ( -0.448 -0.448 -1.261) 1.411 2.023 ( -2.951 -2.951 0.684) 4.229 2.088 ( 3.688 3.688 -0.703) 5.262 2.123 ( 0.786 0.786 3.580) 3.749 2.312 ( 2.751 2.751 4.535) 5.975 2.633 ( -2.361 -2.361 -12.960) 13.383 2.779 ( -3.472 -3.472 1.879) 5.258 2.877 ( -0.654 -0.654 -2.599) 2.758 3.046 ( 2.011 2.011 8.663) 9.118 3.490 ( -0.831 -0.831 1.335) 1.778 3.632 ( 0.421 0.421 6.849) 6.875 3.690 ( 1.251 1.251 -2.565) 3.116 4.153 ( 0.464 0.464 1.563) 1.696 4.372 ( 0.151 0.151 6.999) 7.002 7.420 ( 0.013 0.013 0.039) 0.043 7.441 ( 0.819 0.819 -0.813) 1.415 8.717 ( -7.282 -7.282 -23.858) 25.985 8.989 ( 1.634 1.634 -4.596) 5.144 9.470 ( -3.163 -3.163 -4.441) 6.303 10.075 ( 2.546 2.546 6.097) 7.080 ======================= Grid point 40 (24/64) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.865 ( 10.056 10.056 -8.470) 16.552 1.013 ( 7.117 7.117 -12.036) 15.690 1.312 ( 5.020 5.020 -4.461) 8.385 1.609 ( -6.229 -6.229 -1.335) 8.910 1.929 ( -2.479 -2.479 1.886) 3.980 1.955 ( -0.292 -0.292 3.010) 3.038 2.200 ( 1.125 1.125 7.193) 7.366 2.273 ( 6.058 6.058 -1.989) 8.796 2.430 ( 3.870 3.870 -1.022) 5.568 2.544 ( -2.340 -2.340 -5.084) 6.067 2.673 ( -1.550 -1.550 -6.548) 6.905 2.822 ( -2.314 -2.314 -5.498) 6.398 3.083 ( -0.441 -0.441 4.843) 4.883 3.465 ( -0.263 -0.263 2.217) 2.248 3.539 ( -3.746 -3.746 7.298) 9.018 3.728 ( 0.897 0.897 -4.449) 4.626 4.174 ( 0.549 0.549 2.313) 2.439 4.382 ( 0.323 0.323 7.063) 7.077 7.421 ( 0.023 0.023 0.267) 0.269 7.472 ( 0.646 0.646 -2.184) 2.367 8.545 ( -2.079 -2.079 -20.309) 20.521 9.040 ( 0.730 0.730 -4.953) 5.059 9.417 ( -0.795 -0.795 2.029) 2.320 10.205 ( 3.546 3.546 6.378) 8.113 ======================= Grid point 41 (25/64) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 0.000 -12.798) 12.798 1.226 ( 0.000 0.000 -6.095) 6.095 1.326 ( -0.000 -0.000 -3.237) 3.237 1.399 ( 0.000 0.000 1.466) 1.466 1.869 ( 0.000 0.000 2.932) 2.932 1.963 ( 0.000 0.000 5.154) 5.154 2.203 ( 0.000 0.000 11.750) 11.750 2.455 ( -0.000 -0.000 3.702) 3.702 2.467 ( 0.000 0.000 -8.683) 8.683 2.556 ( 0.000 0.000 -5.008) 5.008 2.653 ( 0.000 0.000 -10.256) 10.256 2.735 ( 0.000 0.000 -6.390) 6.390 3.044 ( 0.000 0.000 2.119) 2.119 3.454 ( 0.000 0.000 7.202) 7.202 3.464 ( 0.000 0.000 2.751) 2.751 3.747 ( 0.000 0.000 -3.638) 3.638 4.187 ( 0.000 0.000 2.644) 2.644 4.390 ( 0.000 0.000 7.076) 7.076 7.422 ( 0.000 0.000 0.375) 0.375 7.485 ( 0.000 0.000 -2.728) 2.728 8.510 ( 0.000 0.000 -18.030) 18.030 9.050 ( 0.000 0.000 -5.381) 5.381 9.396 ( 0.000 0.000 3.204) 3.204 10.288 ( 0.000 0.000 6.431) 6.431 ======================= Grid point 45 (26/64) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 0.000 15.554 -0.000) 15.554 0.337 ( 0.000 16.923 -0.000) 16.923 0.541 ( 0.000 26.791 -0.000) 26.791 1.761 ( 0.000 0.354 -0.000) 0.354 2.004 ( 0.000 0.586 -0.000) 0.586 2.025 ( 0.000 2.634 -0.000) 2.634 2.072 ( -0.000 -7.155 0.000) 7.155 2.175 ( 0.000 1.741 -0.000) 1.741 2.325 ( 0.000 4.653 -0.000) 4.653 2.459 ( -0.000 -0.045 0.000) 0.045 2.835 ( -0.000 -4.342 0.000) 4.342 2.864 ( -0.000 -1.686 0.000) 1.686 3.159 ( -0.000 -0.752 0.000) 0.752 3.501 ( -0.000 -1.800 0.000) 1.800 3.558 ( 0.000 2.461 -0.000) 2.461 3.892 ( -0.000 -4.775 0.000) 4.775 4.163 ( 0.000 0.632 -0.000) 0.632 4.443 ( 0.000 0.156 -0.000) 0.156 7.423 ( 0.000 0.205 -0.000) 0.205 7.425 ( 0.000 0.316 -0.000) 0.316 8.293 ( 0.000 0.140 -0.000) 0.140 8.931 ( 0.000 3.503 -0.000) 3.503 9.419 ( 0.000 1.046 -0.000) 1.046 10.111 ( 0.000 2.665 -0.000) 2.665 ======================= Grid point 46 (27/64) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.615 ( 3.478 14.448 0.000) 14.861 0.717 ( 5.882 13.000 0.000) 14.268 1.117 ( 7.873 15.869 0.000) 17.715 1.718 ( -4.957 -2.186 -0.000) 5.418 1.967 ( 1.769 -2.188 0.000) 2.814 1.975 ( -2.781 0.107 -0.000) 2.783 2.159 ( 4.836 4.567 0.000) 6.652 2.215 ( -0.012 4.094 0.000) 4.094 2.420 ( 1.852 1.655 0.000) 2.484 2.459 ( 0.131 0.004 0.000) 0.131 2.697 ( -3.201 -5.238 -0.000) 6.139 2.801 ( -1.701 -3.121 -0.000) 3.554 3.154 ( 1.191 -2.273 -0.000) 2.566 3.472 ( 1.357 -2.316 -0.000) 2.684 3.629 ( 1.714 2.181 0.000) 2.774 3.723 ( -3.921 -6.908 -0.000) 7.943 4.182 ( 0.782 0.503 0.000) 0.930 4.450 ( 0.160 0.484 0.000) 0.510 7.427 ( -0.116 0.332 0.000) 0.352 7.438 ( 0.323 0.496 0.000) 0.592 8.298 ( 0.132 0.236 0.000) 0.270 9.004 ( -2.046 5.116 0.000) 5.510 9.448 ( -0.021 1.131 0.000) 1.131 10.212 ( 2.375 4.688 0.000) 5.255 ======================= Grid point 47 (28/64) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.006 ( 2.359 6.618 0.000) 7.025 1.006 ( 8.905 11.809 0.000) 14.790 1.337 ( -0.561 -4.709 -0.000) 4.743 1.532 ( -9.210 3.803 -0.000) 9.964 1.915 ( -2.731 0.128 -0.000) 2.734 2.015 ( 0.896 1.820 0.000) 2.029 2.340 ( 4.404 2.653 0.000) 5.141 2.364 ( 3.552 4.514 0.000) 5.744 2.440 ( 0.277 -0.937 -0.000) 0.977 2.474 ( 1.093 0.953 0.000) 1.450 2.552 ( -2.904 -2.805 -0.000) 4.038 2.690 ( -2.298 -2.929 -0.000) 3.723 3.090 ( -1.181 -3.203 -0.000) 3.414 3.471 ( 2.240 -1.489 0.000) 2.689 3.547 ( -0.992 -4.515 -0.000) 4.622 3.687 ( 1.280 0.381 0.000) 1.336 4.206 ( 0.873 -0.062 0.000) 0.875 4.464 ( -0.026 0.518 0.000) 0.518 7.431 ( -0.203 0.319 0.000) 0.378 7.451 ( 0.100 0.296 0.000) 0.313 8.305 ( 0.080 0.148 0.000) 0.168 9.035 ( -4.340 4.761 -0.000) 6.442 9.449 ( -1.269 0.754 -0.000) 1.476 10.342 ( 1.256 3.281 0.000) 3.513 ======================= Grid point 51 (29/64) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 11.684 8.792) 14.622 0.821 ( 0.000 13.191 11.940) 17.792 1.166 ( 0.000 14.270 13.880) 19.907 1.761 ( -0.000 -0.453 -0.561) 0.721 1.936 ( -0.000 -4.639 -0.653) 4.684 2.048 ( 0.000 2.061 1.933) 2.826 2.074 ( 0.000 0.652 -3.260) 3.325 2.236 ( 0.000 6.858 1.918) 7.121 2.312 ( 0.000 1.019 -6.407) 6.487 2.616 ( -0.000 -1.868 13.468) 13.597 2.703 ( -0.000 -5.610 -3.352) 6.535 2.877 ( -0.000 -0.683 4.866) 4.914 3.056 ( 0.000 0.992 -5.719) 5.804 3.422 ( -0.000 -3.443 -2.039) 4.002 3.646 ( 0.000 -3.732 -8.775) 9.535 3.689 ( -0.000 0.852 5.649) 5.713 4.154 ( 0.000 0.209 -1.831) 1.843 4.377 ( 0.000 0.606 -6.889) 6.916 7.431 ( 0.000 0.626 0.291) 0.690 7.447 ( 0.000 0.917 1.073) 1.411 8.605 ( -0.000 -7.172 22.465) 23.582 9.073 ( 0.000 5.973 3.679) 7.015 9.449 ( -0.000 -0.582 0.991) 1.149 10.122 ( 0.000 4.911 -6.212) 7.919 ======================= Grid point 52 (30/64) ======================= q-point: ( 0.24 -0.10 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 3.636 10.939 6.607) 13.286 1.086 ( 2.497 9.532 10.857) 14.662 1.372 ( -0.390 3.506 4.026) 5.353 1.689 ( -6.397 0.776 -0.641) 6.475 1.921 ( 0.460 0.154 -2.902) 2.942 2.003 ( -3.288 1.408 -3.076) 4.718 2.164 ( 2.950 -0.021 -5.933) 6.626 2.314 ( 1.366 3.830 -0.897) 4.164 2.435 ( 3.912 4.679 3.741) 7.155 2.551 ( -2.118 -1.222 5.058) 5.618 2.628 ( 0.928 -2.713 5.312) 6.037 2.834 ( -2.315 -1.672 7.571) 8.092 3.062 ( 0.250 -1.373 -2.653) 2.998 3.381 ( 2.571 -3.279 -3.137) 5.216 3.507 ( -1.715 -6.495 -5.759) 8.848 3.707 ( 1.339 -0.531 3.761) 4.027 4.163 ( 0.670 -0.103 -2.366) 2.461 4.394 ( -0.094 1.086 -6.634) 6.722 7.438 ( -0.657 0.839 0.291) 1.105 7.473 ( 0.561 0.692 2.042) 2.228 8.509 ( -0.035 -2.661 17.664) 17.864 9.167 ( -3.663 6.771 3.039) 8.277 9.444 ( -1.435 0.913 -2.306) 2.865 10.249 ( 1.170 5.750 -6.246) 8.570 ======================= Grid point 53 (31/64) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -2.325 2.325 9.944) 10.473 1.218 ( 0.943 -0.943 3.315) 3.573 1.279 ( -1.705 1.705 5.843) 6.322 1.633 ( -6.350 6.350 -1.385) 9.087 1.897 ( -1.256 1.256 -3.727) 4.129 2.018 ( -3.101 3.101 -5.406) 6.961 2.157 ( 2.202 -2.202 -12.145) 12.537 2.434 ( 0.810 -0.810 -2.179) 2.462 2.454 ( 0.595 -0.595 7.794) 7.839 2.609 ( 1.872 -1.872 9.355) 9.722 2.610 ( -2.401 2.401 5.214) 6.222 2.757 ( -0.785 0.785 8.366) 8.439 3.029 ( 0.534 -0.534 -1.305) 1.508 3.387 ( 3.014 -3.014 -6.181) 7.508 3.407 ( 2.751 -2.751 -2.581) 4.669 3.716 ( 1.467 -1.467 2.882) 3.551 4.170 ( 0.614 -0.614 -2.630) 2.769 4.406 ( -0.730 0.730 -6.485) 6.566 7.440 ( -0.814 0.814 0.222) 1.172 7.486 ( -0.054 0.054 2.535) 2.536 8.485 ( 0.899 -0.899 15.908) 15.959 9.195 ( -6.121 6.121 3.198) 9.229 9.434 ( -1.601 1.601 -3.442) 4.120 10.330 ( -2.200 2.200 -6.145) 6.887 ======================= Grid point 58 (32/64) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 8.789 9.953) 13.278 1.284 ( 0.000 10.569 9.192) 14.007 1.541 ( -0.000 -1.100 11.102) 11.156 1.719 ( 0.000 -1.385 -2.968) 3.275 1.842 ( 0.000 -2.722 -4.444) 5.211 1.925 ( 0.000 -1.529 -6.070) 6.259 2.007 ( 0.000 -0.517 -6.463) 6.484 2.338 ( 0.000 4.983 4.349) 6.614 2.443 ( 0.000 1.871 -0.516) 1.941 2.520 ( 0.000 3.444 -5.379) 6.387 2.912 ( -0.000 -0.687 16.777) 16.792 3.028 ( 0.000 1.744 0.430) 1.796 3.032 ( -0.000 0.636 9.988) 10.008 3.293 ( -0.000 -4.191 -2.789) 5.034 3.385 ( -0.000 -6.002 -7.077) 9.279 3.767 ( -0.000 -2.513 2.735) 3.714 4.093 ( 0.000 -0.485 -3.583) 3.616 4.203 ( 0.000 2.289 -11.507) 11.732 7.468 ( 0.000 1.262 1.248) 1.775 7.497 ( 0.000 1.133 1.226) 1.669 8.910 ( -0.000 -4.714 18.643) 19.230 9.250 ( 0.000 4.557 1.867) 4.924 9.443 ( -0.000 -2.112 1.022) 2.346 10.057 ( 0.000 7.161 -10.830) 12.983 ======================= Grid point 59 (33/64) ======================= q-point: ( 0.39 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 2.231 6.430 8.144) 10.614 1.429 ( -1.294 1.247 6.425) 6.671 1.511 ( 0.255 1.268 11.579) 11.651 1.663 ( -3.171 -0.214 -6.318) 7.073 1.822 ( 2.830 -1.962 -9.284) 9.902 1.876 ( -1.823 -1.020 -3.341) 3.940 1.975 ( -5.454 3.452 -6.326) 9.038 2.365 ( -1.189 -0.576 -3.854) 4.074 2.505 ( 5.591 -0.370 1.536) 5.810 2.670 ( 0.989 6.226 -1.605) 6.505 2.909 ( 0.442 -0.116 19.967) 19.973 2.995 ( -2.741 -0.682 8.946) 9.381 3.049 ( -0.760 0.694 3.700) 3.841 3.218 ( 0.265 -3.979 -5.408) 6.720 3.289 ( 1.997 -3.725 -4.116) 5.899 3.730 ( 2.054 -3.133 1.366) 3.987 4.088 ( 0.211 -0.310 -4.112) 4.129 4.242 ( -0.944 2.208 -10.254) 10.532 7.477 ( -1.253 1.364 1.134) 2.171 7.526 ( 0.601 0.451 1.249) 1.457 8.849 ( 1.251 -2.639 19.752) 19.966 9.320 ( -1.388 3.920 0.262) 4.167 9.396 ( -2.121 -0.305 -2.792) 3.519 10.192 ( -1.498 6.231 -10.177) 12.027 ======================= Grid point 64 (34/64) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 2.781 1.044) 2.970 1.446 ( 0.000 -2.588 -11.160) 11.456 1.533 ( -0.000 -2.965 -0.659) 3.037 1.604 ( -0.000 -0.565 6.118) 6.144 1.821 ( -0.000 3.360 6.967) 7.735 1.900 ( 0.000 3.136 0.954) 3.278 1.986 ( -0.000 0.289 4.049) 4.059 2.264 ( 0.000 -0.475 -9.138) 9.151 2.429 ( -0.000 -2.062 -0.803) 2.213 2.526 ( 0.000 1.693 -9.082) 9.239 3.092 ( -0.000 -1.061 -0.037) 1.062 3.130 ( 0.000 -2.707 -4.384) 5.153 3.185 ( -0.000 1.475 6.754) 6.913 3.218 ( -0.000 0.783 3.538) 3.623 3.390 ( -0.000 -0.075 20.868) 20.869 3.655 ( 0.000 -3.798 -8.077) 8.926 4.002 ( 0.000 -0.522 -3.991) 4.025 4.071 ( 0.000 3.349 -5.398) 6.352 7.507 ( 0.000 0.711 -0.007) 0.711 7.518 ( 0.000 0.367 -0.938) 1.007 9.185 ( -0.000 -0.282 10.838) 10.842 9.290 ( 0.000 0.811 -2.890) 3.002 9.420 ( -0.000 -5.235 5.401) 7.522 9.980 ( 0.000 9.137 -11.827) 14.945 ======================= Grid point 65 (35/64) ======================= q-point: (-0.45 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.393 ( 1.633 -1.633 -13.547) 13.743 1.433 ( 2.889 -2.889 -12.910) 13.541 1.548 ( -1.340 1.340 10.213) 10.387 1.581 ( 0.568 -0.568 7.485) 7.528 1.876 ( -0.041 0.041 15.731) 15.731 1.930 ( -2.847 2.847 1.292) 4.228 1.978 ( -5.606 5.606 -3.145) 8.529 2.235 ( -0.539 0.539 -7.464) 7.503 2.424 ( 5.490 -5.490 -3.448) 8.496 2.556 ( 0.665 -0.665 -13.254) 13.287 3.068 ( 0.571 -0.571 -3.592) 3.681 3.093 ( 1.467 -1.467 -0.837) 2.237 3.211 ( -1.904 1.904 7.096) 7.590 3.230 ( -0.844 0.844 5.820) 5.941 3.389 ( 0.111 -0.111 21.692) 21.693 3.616 ( 2.514 -2.514 -7.371) 8.184 3.997 ( 0.072 -0.072 -4.187) 4.188 4.106 ( -1.828 1.828 -5.745) 6.300 7.511 ( -0.614 0.614 -0.348) 0.935 7.525 ( 0.025 -0.025 -1.573) 1.574 9.191 ( 0.253 -0.253 13.212) 13.217 9.306 ( 0.144 -0.144 -4.173) 4.178 9.349 ( 1.613 -1.613 2.479) 3.368 10.084 ( -5.142 5.142 -11.076) 13.250 ======================= Grid point 68 (36/64) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.293 ( -5.597 5.597 9.753) 12.560 1.358 ( -4.103 4.103 7.935) 9.830 1.681 ( 3.789 -3.789 1.174) 5.485 1.711 ( 0.854 -0.854 -5.357) 5.492 1.726 ( 1.562 -1.562 -10.938) 11.159 1.840 ( 4.835 -4.835 -1.932) 7.105 1.901 ( 1.872 -1.872 15.999) 16.216 2.170 ( 0.926 -0.926 -11.994) 12.065 2.556 ( -6.139 6.139 2.363) 8.998 2.571 ( -5.251 5.251 3.455) 8.191 3.020 ( -0.573 0.573 2.239) 2.381 3.082 ( -0.606 0.606 6.149) 6.209 3.233 ( 3.858 -3.858 -6.481) 8.472 3.284 ( 1.741 -1.741 -6.266) 6.733 3.386 ( -0.603 0.603 20.371) 20.389 3.825 ( -0.256 0.256 -19.114) 19.117 3.919 ( -0.172 0.172 4.483) 4.490 4.030 ( 0.693 -0.693 -3.533) 3.667 7.473 ( 0.093 -0.093 2.752) 2.755 7.515 ( -0.489 0.489 -0.888) 1.126 9.241 ( -1.562 1.562 4.567) 5.073 9.256 ( -0.830 0.830 3.509) 3.700 9.575 ( 6.148 -6.148 13.910) 16.404 9.730 ( -2.984 2.984 -15.521) 16.085 ======================= Grid point 70 (37/64) ======================= q-point: (-0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 -3.879 -14.582) 15.089 1.105 ( 0.000 -6.137 -13.566) 14.889 1.769 ( -0.000 2.006 10.435) 10.626 1.784 ( -0.000 0.418 9.790) 9.799 1.927 ( 0.000 6.790 -4.858) 8.349 1.991 ( 0.000 5.749 -8.425) 10.200 2.080 ( 0.000 1.701 -7.169) 7.368 2.218 ( -0.000 -3.186 7.828) 8.452 2.234 ( 0.000 -6.190 -9.497) 11.337 2.262 ( -0.000 -5.229 4.342) 6.797 3.004 ( 0.000 -0.947 -3.558) 3.682 3.010 ( 0.000 -1.418 -3.341) 3.629 3.344 ( 0.000 -0.907 -15.109) 15.137 3.360 ( -0.000 2.199 5.185) 5.632 3.374 ( -0.000 0.938 5.367) 5.448 3.816 ( -0.000 0.584 18.238) 18.248 3.909 ( 0.000 -0.719 -3.799) 3.867 4.077 ( 0.000 1.142 0.559) 1.272 7.480 ( 0.000 -0.130 -2.448) 2.452 7.484 ( 0.000 -0.490 -2.100) 2.156 9.197 ( 0.000 -0.393 -5.628) 5.642 9.205 ( 0.000 -1.198 -4.622) 4.775 9.591 ( -0.000 -2.473 15.442) 15.638 9.918 ( 0.000 7.881 -10.513) 13.139 ======================= Grid point 73 (38/64) ======================= q-point: (-0.30 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 4.699 4.265 -7.521) 9.841 1.444 ( 4.304 1.174 -3.524) 5.685 1.587 ( -4.828 -0.926 -0.464) 4.938 1.679 ( -0.975 0.017 9.307) 9.358 1.737 ( -2.184 -3.158 1.879) 4.275 1.761 ( 0.964 -3.705 2.901) 4.803 1.878 ( -0.878 -2.171 -15.149) 15.329 2.165 ( 0.359 -1.823 11.537) 11.685 2.639 ( 1.354 4.696 -0.917) 4.973 2.643 ( 2.070 6.286 -0.650) 6.650 3.050 ( 2.451 -1.531 -3.238) 4.340 3.091 ( 0.503 -0.675 -6.852) 6.904 3.155 ( -3.539 -2.869 5.195) 6.910 3.248 ( -1.704 0.007 6.405) 6.628 3.394 ( 0.207 0.300 -21.513) 21.516 3.798 ( -2.670 2.638 14.101) 14.592 3.948 ( 2.299 -2.000 0.198) 3.054 4.020 ( -0.160 -0.181 4.590) 4.596 7.475 ( 0.317 -0.405 -2.499) 2.552 7.522 ( 0.278 0.243 1.647) 1.688 9.253 ( -0.285 2.074 -5.226) 5.630 9.286 ( 1.895 1.020 -1.138) 2.434 9.460 ( -5.061 -3.449 -15.032) 16.232 9.801 ( 4.114 -0.093 15.686) 16.217 ======================= Grid point 76 (39/64) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 -0.000 -16.015) 16.015 0.721 ( 0.000 -0.000 -16.015) 16.015 1.504 ( 0.000 -0.000 -32.156) 32.156 1.906 ( 0.000 -0.000 -6.163) 6.163 1.977 ( -0.000 0.000 6.298) 6.298 1.977 ( -0.000 0.000 6.298) 6.298 2.045 ( 0.000 -0.000 -0.700) 0.700 2.045 ( 0.000 -0.000 -0.700) 0.700 2.174 ( -0.000 0.000 2.959) 2.959 2.614 ( -0.000 0.000 18.486) 18.486 2.927 ( 0.000 -0.000 -2.838) 2.838 2.927 ( 0.000 -0.000 -2.838) 2.838 3.004 ( 0.000 -0.000 -15.818) 15.818 3.469 ( -0.000 0.000 3.010) 3.010 3.469 ( -0.000 0.000 3.010) 3.010 3.795 ( 0.000 -0.000 -6.119) 6.119 4.112 ( -0.000 0.000 1.650) 1.650 4.157 ( -0.000 0.000 13.479) 13.479 7.434 ( 0.000 -0.000 -1.453) 1.453 7.434 ( 0.000 -0.000 -1.453) 1.453 9.068 ( 0.000 -0.000 -6.291) 6.291 9.068 ( 0.000 -0.000 -6.291) 6.291 9.830 ( 0.000 -0.000 -7.127) 7.127 9.849 ( -0.000 0.000 11.166) 11.166 ======================= Grid point 78 (40/64) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 7.863 7.863 -10.953) 15.608 1.213 ( 6.746 6.746 -6.807) 11.720 1.537 ( -0.264 -0.264 -16.527) 16.532 1.643 ( -4.503 -4.503 -1.834) 6.627 1.841 ( -2.591 -2.591 5.711) 6.785 1.888 ( -2.520 -2.520 3.258) 4.829 1.985 ( -1.900 -1.900 12.171) 12.464 2.309 ( 3.183 3.183 0.817) 4.574 2.491 ( 5.781 5.781 -3.940) 9.076 2.556 ( 1.711 1.711 2.090) 3.197 2.949 ( -1.049 -1.049 -6.467) 6.634 2.960 ( -0.384 -0.384 -18.448) 18.456 3.012 ( 0.661 0.661 0.717) 1.178 3.379 ( -3.624 -3.624 7.608) 9.173 3.396 ( -0.912 -0.912 4.459) 4.642 3.825 ( 0.308 0.308 -4.659) 4.679 4.109 ( 0.102 0.102 3.757) 3.760 4.166 ( 0.296 0.296 13.655) 13.661 7.429 ( -0.071 -0.071 -1.243) 1.247 7.512 ( 1.054 1.054 -1.249) 1.944 8.988 ( -1.667 -1.667 -19.561) 19.702 9.158 ( 1.006 1.006 -5.755) 5.928 9.404 ( -3.482 -3.482 -2.112) 5.359 10.016 ( 3.425 3.425 11.720) 12.681 ======================= Grid point 79 (41/64) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 0.000 -7.407) 7.407 1.387 ( 0.000 0.000 -0.796) 0.796 1.418 ( -0.000 -0.000 -5.515) 5.515 1.502 ( 0.000 0.000 -17.623) 17.623 1.782 ( 0.000 0.000 4.588) 4.588 1.834 ( 0.000 0.000 6.868) 6.868 1.942 ( 0.000 0.000 12.880) 12.880 2.340 ( 0.000 0.000 7.353) 7.353 2.638 ( 0.000 0.000 -3.125) 3.125 2.656 ( 0.000 0.000 -6.096) 6.096 2.897 ( 0.000 0.000 -8.739) 8.739 2.951 ( 0.000 0.000 -19.461) 19.461 3.011 ( 0.000 0.000 0.595) 0.595 3.284 ( 0.000 0.000 8.549) 8.549 3.380 ( 0.000 0.000 5.292) 5.292 3.830 ( 0.000 0.000 -4.236) 4.236 4.113 ( 0.000 0.000 4.291) 4.291 4.174 ( 0.000 0.000 13.682) 13.682 7.428 ( 0.000 0.000 -1.179) 1.179 7.534 ( 0.000 0.000 -1.261) 1.261 8.956 ( 0.000 0.000 -23.146) 23.146 9.177 ( 0.000 0.000 -5.986) 5.986 9.334 ( 0.000 0.000 2.172) 2.172 10.096 ( 0.000 0.000 11.958) 11.958 ======================= Grid point 89 (42/64) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.601 ( 0.000 13.862 -0.000) 13.862 0.655 ( 0.000 15.396 -0.000) 15.396 1.024 ( 0.000 21.692 -0.000) 21.692 1.770 ( 0.000 0.568 -0.000) 0.568 1.945 ( -0.000 -5.103 0.000) 5.103 2.020 ( 0.000 0.972 -0.000) 0.972 2.094 ( 0.000 4.216 -0.000) 4.216 2.226 ( 0.000 3.359 -0.000) 3.359 2.395 ( 0.000 2.530 -0.000) 2.530 2.457 ( -0.000 -0.111 0.000) 0.111 2.731 ( -0.000 -5.741 0.000) 5.741 2.817 ( -0.000 -3.067 0.000) 3.067 3.133 ( -0.000 -2.008 0.000) 2.008 3.455 ( -0.000 -2.861 0.000) 2.861 3.610 ( 0.000 2.426 -0.000) 2.426 3.766 ( -0.000 -7.897 0.000) 7.897 4.174 ( 0.000 0.464 -0.000) 0.464 4.449 ( 0.000 0.508 -0.000) 0.508 7.430 ( 0.000 0.432 -0.000) 0.432 7.433 ( 0.000 0.540 -0.000) 0.540 8.297 ( 0.000 0.248 -0.000) 0.248 9.031 ( 0.000 6.658 -0.000) 6.658 9.447 ( 0.000 1.740 -0.000) 1.740 10.187 ( 0.000 5.045 -0.000) 5.045 ======================= Grid point 90 (43/64) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.880 ( 3.623 12.286 0.000) 12.809 0.957 ( 2.253 11.187 0.000) 11.411 1.335 ( 0.344 4.605 0.000) 4.618 1.698 ( -7.053 1.361 -0.000) 7.183 1.977 ( 3.069 3.696 0.000) 4.804 1.985 ( -4.062 0.873 -0.000) 4.155 2.242 ( 5.095 3.448 0.000) 6.152 2.308 ( 1.539 4.844 0.000) 5.082 2.431 ( 0.560 -0.418 0.000) 0.699 2.458 ( 0.575 -0.164 0.000) 0.598 2.606 ( -2.331 -3.587 -0.000) 4.278 2.732 ( -1.677 -3.641 -0.000) 4.009 3.096 ( 0.608 -3.276 -0.000) 3.332 3.419 ( 2.473 -2.940 0.000) 3.842 3.577 ( -1.615 -7.914 -0.000) 8.077 3.658 ( 1.357 0.728 0.000) 1.540 4.188 ( 0.769 0.062 0.000) 0.771 4.464 ( 0.022 0.845 0.000) 0.845 7.436 ( -0.291 0.544 0.000) 0.617 7.448 ( 0.189 0.521 0.000) 0.554 8.303 ( 0.080 0.256 0.000) 0.268 9.132 ( -4.691 7.799 0.000) 9.101 9.474 ( -0.962 1.513 0.000) 1.793 10.315 ( 1.201 5.644 0.000) 5.770 ======================= Grid point 91 (44/64) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -3.383 3.383 -0.000) 4.784 1.184 ( 1.214 -1.214 0.000) 1.717 1.219 ( -2.176 2.176 -0.000) 3.078 1.649 ( -6.136 6.136 -0.000) 8.677 1.941 ( -2.625 2.625 -0.000) 3.712 2.062 ( -2.678 2.678 -0.000) 3.787 2.343 ( 2.130 -2.130 0.000) 3.012 2.410 ( -0.062 0.062 -0.000) 0.087 2.419 ( 0.925 -0.925 0.000) 1.308 2.482 ( 1.532 -1.532 0.000) 2.167 2.533 ( -1.711 1.711 -0.000) 2.419 2.657 ( 0.273 -0.273 0.000) 0.386 3.048 ( 0.877 -0.877 0.000) 1.240 3.434 ( 2.833 -2.833 0.000) 4.006 3.460 ( 3.676 -3.676 0.000) 5.198 3.680 ( 0.946 -0.946 0.000) 1.337 4.198 ( 0.630 -0.630 0.000) 0.891 4.474 ( -0.493 0.493 -0.000) 0.697 7.439 ( -0.455 0.455 -0.000) 0.644 7.455 ( -0.176 0.176 -0.000) 0.248 8.307 ( -0.070 0.070 -0.000) 0.099 9.159 ( -7.342 7.342 -0.000) 10.382 9.474 ( -1.654 1.654 -0.000) 2.338 10.394 ( -2.054 2.054 -0.000) 2.905 ======================= Grid point 96 (45/64) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 10.597 6.500) 12.432 1.060 ( 0.000 11.040 10.683) 15.362 1.375 ( 0.000 5.482 4.672) 7.202 1.763 ( 0.000 0.604 -1.509) 1.626 1.899 ( 0.000 1.718 -1.998) 2.635 2.072 ( 0.000 -0.793 -7.201) 7.244 2.098 ( 0.000 3.026 1.711) 3.476 2.322 ( 0.000 0.440 -5.305) 5.323 2.378 ( 0.000 6.779 4.880) 8.353 2.584 ( -0.000 -1.542 12.243) 12.340 2.609 ( -0.000 -3.364 -2.385) 4.124 2.858 ( -0.000 -1.292 7.888) 7.993 3.057 ( 0.000 -0.761 -2.265) 2.390 3.353 ( -0.000 -3.488 -2.964) 4.577 3.526 ( -0.000 -7.707 -5.914) 9.714 3.692 ( -0.000 -0.570 3.816) 3.858 4.156 ( 0.000 -0.035 -2.260) 2.260 4.395 ( 0.000 1.216 -6.510) 6.623 7.447 ( 0.000 0.956 0.686) 1.176 7.465 ( -0.000 0.809 1.626) 1.817 8.509 ( -0.000 -3.113 17.619) 17.891 9.206 ( 0.000 7.441 1.958) 7.694 9.459 ( 0.000 1.132 -1.748) 2.083 10.237 ( 0.000 6.625 -6.201) 9.074 ======================= Grid point 97 (46/64) ======================= q-point: ( 0.32 -0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 3.235 7.982 4.815) 9.867 1.244 ( -0.372 6.367 9.035) 11.059 1.357 ( -3.047 -3.222 3.600) 5.712 1.738 ( -3.943 2.873 -0.992) 4.979 1.936 ( -2.367 1.041 -5.375) 5.964 2.059 ( 0.065 3.556 -8.038) 8.789 2.141 ( -1.484 -1.152 -8.790) 8.989 2.380 ( 2.810 2.905 2.042) 4.529 2.456 ( 0.657 -1.812 2.811) 3.409 2.566 ( 1.790 -1.034 10.571) 10.771 2.626 ( 0.081 4.864 4.396) 6.557 2.800 ( -2.568 -1.628 9.452) 9.929 3.032 ( -0.417 -1.353 -0.831) 1.642 3.319 ( 3.105 -3.135 -3.724) 5.774 3.377 ( 0.749 -6.361 -3.910) 7.505 3.685 ( 1.457 -1.637 2.265) 3.152 4.159 ( 0.451 -0.275 -2.544) 2.598 4.418 ( -0.413 1.194 -6.066) 6.196 7.456 ( -0.806 0.977 0.811) 1.504 7.484 ( 0.283 0.425 2.215) 2.273 8.473 ( 0.382 -1.147 14.811) 14.860 9.305 ( -4.472 6.930 0.854) 8.292 9.467 ( -1.490 1.259 -3.287) 3.822 10.360 ( -0.981 5.340 -5.839) 7.973 ======================= Grid point 102 (47/64) ======================= q-point: ( 0.48 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.000 7.051 8.624) 11.140 1.439 ( -0.000 3.855 7.172) 8.142 1.511 ( -0.000 -0.282 9.872) 9.876 1.701 ( 0.000 -0.675 -8.282) 8.309 1.784 ( 0.000 -3.382 -9.542) 10.124 1.897 ( 0.000 -1.264 -2.136) 2.481 2.041 ( 0.000 4.242 -5.581) 7.011 2.403 ( 0.000 -2.994 -4.433) 5.349 2.413 ( 0.000 2.102 2.337) 3.143 2.657 ( 0.000 7.594 -2.180) 7.901 2.904 ( -0.000 -0.046 20.076) 20.076 3.035 ( -0.000 -0.368 9.775) 9.782 3.048 ( -0.000 0.158 2.249) 2.255 3.220 ( -0.000 -3.126 -2.604) 4.068 3.265 ( -0.000 -5.567 -5.432) 7.778 3.708 ( -0.000 -3.346 1.013) 3.496 4.086 ( 0.000 -0.272 -3.890) 3.900 4.252 ( 0.000 2.444 -9.922) 10.219 7.494 ( 0.000 1.390 1.172) 1.818 7.515 ( -0.000 0.690 1.215) 1.398 8.837 ( -0.000 -2.642 19.293) 19.473 9.332 ( 0.000 3.683 -1.350) 3.923 9.420 ( 0.000 -0.607 -2.581) 2.651 10.206 ( 0.000 7.660 -9.764) 12.410 ======================= Grid point 103 (48/64) ======================= q-point: ( 0.48 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -1.619 1.619 7.392) 7.738 1.411 ( 0.106 -0.106 6.543) 6.545 1.552 ( -1.270 1.270 11.754) 11.891 1.667 ( -0.855 0.855 -12.245) 12.305 1.765 ( 3.317 -3.317 -13.372) 14.171 1.873 ( -0.410 0.410 2.115) 2.193 2.081 ( -6.103 6.103 -5.382) 10.172 2.350 ( 0.482 -0.482 -3.894) 3.953 2.464 ( 3.670 -3.670 -0.314) 5.199 2.763 ( -2.952 2.952 -5.167) 6.643 2.910 ( -0.121 0.121 21.556) 21.556 2.992 ( -0.761 0.761 9.096) 9.159 3.055 ( 0.395 -0.395 5.640) 5.668 3.166 ( 0.942 -0.942 -4.484) 4.678 3.228 ( 2.629 -2.629 -2.102) 4.271 3.673 ( 2.365 -2.365 0.290) 3.357 4.083 ( 0.142 -0.142 -4.000) 4.005 4.278 ( -1.339 1.339 -9.218) 9.411 7.503 ( -1.147 1.147 1.124) 1.974 7.529 ( 0.081 -0.081 1.206) 1.211 8.813 ( 1.076 -1.076 19.376) 19.436 9.380 ( -1.713 1.713 -2.264) 3.317 9.397 ( -0.666 0.666 -4.689) 4.783 10.295 ( -3.995 3.995 -9.095) 10.707 ======================= Grid point 110 (49/64) ======================= q-point: (-0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 -2.688 -14.888) 15.129 1.391 ( 0.000 -2.999 -14.026) 14.343 1.551 ( -0.000 2.375 9.933) 10.213 1.587 ( -0.000 -0.928 8.950) 8.998 1.872 ( -0.000 0.865 15.062) 15.087 1.960 ( 0.000 2.712 3.955) 4.796 2.050 ( 0.000 6.284 -4.824) 7.921 2.249 ( 0.000 -0.970 -6.220) 6.295 2.347 ( -0.000 -5.993 -4.129) 7.277 2.548 ( 0.000 0.607 -15.647) 15.658 3.067 ( 0.000 -1.018 -1.810) 2.077 3.075 ( -0.000 -1.957 -2.836) 3.446 3.229 ( -0.000 1.961 7.299) 7.558 3.240 ( -0.000 0.969 6.516) 6.587 3.388 ( -0.000 -0.125 21.935) 21.936 3.590 ( 0.000 -2.592 -6.930) 7.399 3.996 ( 0.000 -0.134 -4.229) 4.231 4.124 ( 0.000 1.987 -5.818) 6.148 7.520 ( 0.000 0.481 -1.028) 1.135 7.523 ( 0.000 0.158 -1.332) 1.341 9.189 ( -0.000 0.718 14.917) 14.934 9.300 ( 0.000 0.243 -4.517) 4.523 9.338 ( -0.000 -3.228 -0.195) 3.234 10.137 ( 0.000 6.194 -10.374) 12.083 ======================= Grid point 116 (50/64) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 -0.000 -15.199) 15.199 1.042 ( 0.000 -0.000 -15.199) 15.199 1.788 ( -0.000 0.000 10.339) 10.339 1.788 ( -0.000 0.000 10.339) 10.339 2.040 ( 0.000 -0.000 -6.523) 6.523 2.097 ( -0.000 0.000 4.538) 4.538 2.102 ( 0.000 -0.000 -25.479) 25.479 2.120 ( 0.000 -0.000 -5.213) 5.213 2.120 ( 0.000 -0.000 -5.213) 5.213 2.229 ( -0.000 0.000 18.228) 18.228 2.995 ( 0.000 -0.000 -3.438) 3.438 2.995 ( 0.000 -0.000 -3.438) 3.438 3.334 ( 0.000 -0.000 -14.817) 14.817 3.382 ( -0.000 0.000 5.418) 5.418 3.382 ( -0.000 0.000 5.418) 5.418 3.819 ( -0.000 0.000 18.985) 18.985 3.904 ( 0.000 -0.000 -4.673) 4.673 4.089 ( -0.000 0.000 0.031) 0.031 7.479 ( 0.000 -0.000 -2.572) 2.572 7.479 ( 0.000 -0.000 -2.572) 2.572 9.193 ( 0.000 -0.000 -5.631) 5.631 9.193 ( 0.000 -0.000 -5.631) 5.631 9.568 ( -0.000 0.000 15.890) 15.890 10.001 ( 0.000 -0.000 -9.243) 9.243 ======================= Grid point 119 (51/64) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 0.000 -4.507) 4.507 1.494 ( 0.000 0.000 -2.640) 2.640 1.546 ( -0.000 -0.000 -6.673) 6.673 1.689 ( 0.000 0.000 7.076) 7.076 1.697 ( 0.000 0.000 3.339) 3.339 1.713 ( 0.000 0.000 7.414) 7.414 1.860 ( 0.000 0.000 -16.128) 16.128 2.147 ( 0.000 0.000 11.510) 11.510 2.691 ( 0.000 0.000 -2.008) 2.008 2.713 ( 0.000 0.000 -0.267) 0.267 3.030 ( 0.000 0.000 -2.579) 2.579 3.080 ( 0.000 0.000 -8.699) 8.699 3.124 ( 0.000 0.000 6.452) 6.452 3.248 ( 0.000 0.000 7.382) 7.382 3.398 ( 0.000 0.000 -22.257) 22.257 3.832 ( 0.000 0.000 19.157) 19.157 3.921 ( 0.000 0.000 -4.558) 4.558 4.018 ( 0.000 0.000 4.764) 4.764 7.471 ( 0.000 0.000 -2.765) 2.765 7.525 ( 0.000 0.000 1.949) 1.949 9.273 ( 0.000 0.000 -3.026) 3.026 9.308 ( 0.000 0.000 0.878) 0.878 9.415 ( 0.000 0.000 -20.655) 20.655 9.800 ( 0.000 0.000 16.538) 16.538 ======================= Grid point 136 (52/64) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 11.606 -0.000) 11.606 0.933 ( 0.000 12.843 -0.000) 12.843 1.330 ( 0.000 7.938 -0.000) 7.938 1.780 ( 0.000 0.352 -0.000) 0.352 1.929 ( 0.000 5.195 -0.000) 5.195 2.042 ( 0.000 1.331 -0.000) 1.331 2.175 ( 0.000 3.529 -0.000) 3.529 2.298 ( 0.000 3.699 -0.000) 3.699 2.424 ( 0.000 0.471 -0.000) 0.471 2.452 ( -0.000 -0.548 0.000) 0.548 2.631 ( -0.000 -4.001 0.000) 4.001 2.749 ( -0.000 -3.677 0.000) 3.677 3.085 ( -0.000 -2.621 0.000) 2.621 3.393 ( -0.000 -3.406 0.000) 3.406 3.595 ( -0.000 -9.294 0.000) 9.294 3.643 ( 0.000 0.886 -0.000) 0.886 4.180 ( 0.000 0.164 -0.000) 0.164 4.463 ( 0.000 0.949 -0.000) 0.949 7.440 ( 0.000 0.616 -0.000) 0.616 7.445 ( 0.000 0.612 -0.000) 0.612 8.302 ( 0.000 0.296 -0.000) 0.296 9.184 ( 0.000 8.681 -0.000) 8.681 9.483 ( 0.000 1.877 -0.000) 1.877 10.302 ( 0.000 6.502 -0.000) 6.502 ======================= Grid point 137 (53/64) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.088 ( 3.648 8.873 0.000) 9.594 1.143 ( -0.868 7.665 0.000) 7.714 1.321 ( -3.691 -3.642 -0.000) 5.186 1.745 ( -3.444 1.920 -0.000) 3.943 2.013 ( -4.383 2.185 -0.000) 4.898 2.107 ( -1.702 8.651 0.000) 8.817 2.275 ( 4.294 -0.234 0.000) 4.301 2.382 ( 2.057 2.313 0.000) 3.095 2.413 ( -0.253 -1.093 -0.000) 1.122 2.444 ( 1.632 -1.588 0.000) 2.277 2.574 ( -1.771 0.471 -0.000) 1.832 2.670 ( -1.131 -2.390 -0.000) 2.644 3.045 ( -0.068 -1.620 -0.000) 1.621 3.359 ( 3.493 -3.217 0.000) 4.749 3.424 ( 0.865 -7.421 -0.000) 7.471 3.657 ( 1.126 -0.706 0.000) 1.329 4.186 ( 0.492 -0.226 0.000) 0.541 4.481 ( -0.246 0.892 0.000) 0.926 7.447 ( -0.409 0.599 0.000) 0.726 7.457 ( 0.005 0.412 0.000) 0.412 8.308 ( -0.016 0.208 0.000) 0.209 9.294 ( -5.763 8.322 0.000) 10.123 9.505 ( -1.208 1.571 -0.000) 1.982 10.422 ( -0.853 5.045 0.000) 5.117 ======================= Grid point 142 (54/64) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 8.378 5.150) 9.834 1.246 ( 0.000 7.846 8.657) 11.683 1.386 ( -0.000 -2.643 3.047) 4.034 1.778 ( 0.000 0.671 -0.508) 0.842 1.967 ( 0.000 3.218 -6.991) 7.696 2.046 ( 0.000 -1.729 -10.472) 10.613 2.170 ( 0.000 4.271 -4.143) 5.951 2.351 ( 0.000 2.817 1.558) 3.220 2.438 ( -0.000 -1.085 1.756) 2.064 2.551 ( -0.000 -1.789 11.781) 11.916 2.624 ( 0.000 5.088 3.228) 6.025 2.828 ( -0.000 -1.593 10.053) 10.179 3.037 ( -0.000 -1.070 -0.534) 1.196 3.286 ( -0.000 -3.426 -3.105) 4.624 3.370 ( -0.000 -7.657 -4.115) 8.692 3.669 ( -0.000 -1.673 2.020) 2.623 4.154 ( 0.000 -0.128 -2.490) 2.494 4.422 ( 0.000 1.377 -5.897) 6.056 7.467 ( 0.000 1.007 1.242) 1.599 7.478 ( -0.000 0.592 1.873) 1.964 8.470 ( -0.000 -1.204 14.477) 14.527 9.351 ( 0.000 6.947 -0.505) 6.966 9.483 ( 0.000 1.118 -2.901) 3.108 10.370 ( 0.000 6.616 -5.694) 8.729 ======================= Grid point 143 (55/64) ======================= q-point: ( 0.40 -0.26 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.248 ( -1.742 1.742 3.730) 4.470 1.302 ( -0.168 0.168 3.815) 3.822 1.338 ( -2.569 2.569 7.707) 8.521 1.776 ( -0.950 0.950 0.901) 1.618 1.963 ( -1.771 1.771 -9.179) 9.514 2.056 ( 2.512 -2.512 -13.438) 13.899 2.195 ( -4.855 4.855 -5.682) 8.912 2.401 ( 0.824 -0.824 -1.016) 1.545 2.433 ( 0.559 -0.559 3.801) 3.883 2.534 ( 1.243 -1.243 12.471) 12.594 2.719 ( -2.855 2.855 7.466) 8.488 2.782 ( -0.437 0.437 10.234) 10.253 3.018 ( 0.092 -0.092 -1.167) 1.174 3.259 ( 2.955 -2.955 -3.823) 5.663 3.277 ( 3.371 -3.371 -1.969) 5.158 3.652 ( 1.509 -1.509 1.156) 2.427 4.153 ( 0.206 -0.206 -2.560) 2.576 4.437 ( -0.733 0.733 -5.558) 5.654 7.474 ( -0.771 0.771 1.370) 1.751 7.489 ( -0.065 0.065 2.135) 2.136 8.459 ( 0.389 -0.389 13.469) 13.480 9.420 ( -4.389 4.389 -1.472) 6.379 9.489 ( -0.953 0.953 -3.708) 3.945 10.447 ( -3.240 3.240 -5.260) 6.976 ======================= Grid point 149 (56/64) ======================= q-point: ( 0.56 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -0.000 3.935 7.567) 8.529 1.425 ( -0.000 -2.023 6.482) 6.791 1.561 ( -0.000 2.812 10.245) 10.624 1.689 ( 0.000 -0.512 -13.732) 13.741 1.718 ( 0.000 -2.991 -12.870) 13.213 1.879 ( -0.000 -0.591 3.044) 3.101 2.157 ( 0.000 6.867 -4.956) 8.468 2.353 ( 0.000 -1.890 -3.772) 4.219 2.404 ( -0.000 -2.963 -1.324) 3.245 2.789 ( 0.000 5.540 -6.118) 8.254 2.912 ( -0.000 0.698 21.542) 21.553 3.019 ( -0.000 -1.065 9.174) 9.235 3.032 ( -0.000 -1.670 4.669) 4.959 3.177 ( -0.000 -1.207 -1.330) 1.796 3.187 ( -0.000 -2.319 -2.388) 3.329 3.648 ( -0.000 -2.463 -0.064) 2.464 4.082 ( 0.000 -0.120 -3.938) 3.940 4.292 ( 0.000 1.496 -8.851) 8.976 7.518 ( 0.000 0.918 1.144) 1.467 7.525 ( -0.000 0.302 1.168) 1.207 8.803 ( -0.000 -0.917 19.209) 19.231 9.389 ( 0.000 2.027 -4.112) 4.584 9.412 ( 0.000 -0.253 -4.538) 4.546 10.336 ( 0.000 5.065 -8.611) 9.990 ======================= Grid point 157 (57/64) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.000 -0.000 -15.528) 15.528 1.358 ( 0.000 -0.000 -15.528) 15.528 1.577 ( -0.000 0.000 9.649) 9.649 1.577 ( -0.000 0.000 9.649) 9.649 1.876 ( -0.000 0.000 15.638) 15.638 1.990 ( -0.000 0.000 5.613) 5.613 2.167 ( 0.000 -0.000 -5.556) 5.556 2.237 ( 0.000 -0.000 -5.593) 5.593 2.237 ( 0.000 -0.000 -5.593) 5.593 2.553 ( 0.000 -0.000 -18.106) 18.106 3.057 ( 0.000 -0.000 -2.047) 2.047 3.057 ( 0.000 -0.000 -2.047) 2.047 3.250 ( -0.000 0.000 7.039) 7.039 3.250 ( -0.000 0.000 7.039) 7.039 3.386 ( -0.000 0.000 22.399) 22.399 3.563 ( 0.000 -0.000 -6.536) 6.536 3.995 ( 0.000 -0.000 -4.254) 4.254 4.144 ( 0.000 -0.000 -5.899) 5.899 7.524 ( 0.000 -0.000 -1.441) 1.441 7.524 ( 0.000 -0.000 -1.441) 1.441 9.201 ( -0.000 0.000 19.248) 19.248 9.302 ( 0.000 -0.000 -5.128) 5.128 9.302 ( 0.000 -0.000 -5.128) 5.128 10.200 ( 0.000 -0.000 -9.685) 9.685 ======================= Grid point 183 (58/64) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.053 ( 0.000 9.107 -0.000) 9.107 1.150 ( 0.000 9.189 -0.000) 9.189 1.356 ( -0.000 -2.762 0.000) 2.762 1.779 ( -0.000 -0.572 0.000) 0.572 2.076 ( 0.000 2.249 -0.000) 2.249 2.124 ( 0.000 12.169 -0.000) 12.169 2.214 ( 0.000 0.276 -0.000) 0.276 2.358 ( 0.000 2.230 -0.000) 2.230 2.418 ( -0.000 -0.851 0.000) 0.851 2.428 ( -0.000 -2.195 0.000) 2.195 2.592 ( 0.000 0.154 -0.000) 0.154 2.684 ( -0.000 -2.766 0.000) 2.766 3.045 ( -0.000 -1.163 0.000) 1.163 3.322 ( -0.000 -3.790 0.000) 3.790 3.416 ( -0.000 -8.645 0.000) 8.645 3.645 ( -0.000 -0.613 0.000) 0.613 4.181 ( -0.000 -0.052 0.000) 0.052 4.484 ( 0.000 1.052 -0.000) 1.052 7.453 ( 0.000 0.630 -0.000) 0.630 7.456 ( 0.000 0.520 -0.000) 0.520 8.308 ( 0.000 0.264 -0.000) 0.264 9.356 ( 0.000 8.418 -0.000) 8.418 9.516 ( 0.000 1.491 -0.000) 1.491 10.430 ( 0.000 6.238 -0.000) 6.238 ======================= Grid point 184 (59/64) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -1.796 1.796 -0.000) 2.540 1.252 ( -3.546 3.546 -0.000) 5.015 1.264 ( -0.121 0.121 -0.000) 0.171 1.761 ( -0.012 0.012 -0.000) 0.018 2.073 ( -3.784 3.784 -0.000) 5.351 2.245 ( 2.540 -2.540 0.000) 3.592 2.264 ( -6.423 6.423 -0.000) 9.083 2.393 ( 0.313 -0.313 0.000) 0.442 2.396 ( 2.783 -2.783 0.000) 3.936 2.403 ( 0.450 -0.450 0.000) 0.637 2.604 ( -1.636 1.636 -0.000) 2.314 2.645 ( 0.260 -0.260 0.000) 0.368 3.035 ( -0.407 0.407 -0.000) 0.576 3.298 ( 3.560 -3.560 0.000) 5.034 3.302 ( 3.783 -3.783 0.000) 5.350 3.638 ( 0.996 -0.996 0.000) 1.409 4.181 ( 0.208 -0.208 0.000) 0.294 4.496 ( -0.531 0.531 -0.000) 0.751 7.458 ( -0.438 0.438 -0.000) 0.619 7.463 ( -0.182 0.182 -0.000) 0.257 8.311 ( -0.114 0.114 -0.000) 0.162 9.436 ( -5.572 5.572 -0.000) 7.880 9.531 ( -0.946 0.946 -0.000) 1.338 10.503 ( -2.962 2.962 -0.000) 4.190 ======================= Grid point 190 (60/64) ======================= q-point: ( 0.49 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 5.102 4.013) 6.491 1.324 ( -0.000 -2.596 3.233) 4.146 1.363 ( -0.000 3.762 7.162) 8.090 1.783 ( -0.000 -0.165 2.011) 2.018 1.998 ( 0.000 0.370 -11.866) 11.872 2.013 ( 0.000 -1.350 -13.051) 13.121 2.255 ( 0.000 4.312 -4.801) 6.454 2.400 ( -0.000 -1.828 -0.665) 1.945 2.404 ( -0.000 0.787 1.254) 1.480 2.527 ( -0.000 0.079 14.013) 14.013 2.735 ( -0.000 5.047 8.184) 9.615 2.801 ( -0.000 -1.060 10.890) 10.941 3.019 ( 0.000 -0.719 -2.032) 2.156 3.225 ( -0.000 -2.567 -2.306) 3.450 3.245 ( -0.000 -4.733 -2.431) 5.321 3.635 ( -0.000 -1.517 0.742) 1.689 4.151 ( 0.000 -0.118 -2.548) 2.551 4.444 ( 0.000 0.869 -5.357) 5.427 7.484 ( -0.000 0.648 1.739) 1.856 7.487 ( -0.000 0.306 1.935) 1.959 8.455 ( -0.000 -0.355 13.098) 13.103 9.463 ( 0.000 4.225 -2.787) 5.061 9.500 ( 0.000 0.608 -3.515) 3.568 10.479 ( 0.000 4.221 -4.980) 6.528 ======================= Grid point 196 (61/64) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -0.000 0.000 6.948) 6.948 1.403 ( -0.000 0.000 6.948) 6.948 1.592 ( -0.000 0.000 11.684) 11.684 1.683 ( 0.000 -0.000 -15.837) 15.837 1.683 ( 0.000 -0.000 -15.837) 15.837 1.873 ( -0.000 0.000 5.421) 5.421 2.265 ( 0.000 -0.000 -3.849) 3.849 2.334 ( 0.000 -0.000 -3.550) 3.550 2.334 ( 0.000 -0.000 -3.550) 3.550 2.852 ( 0.000 -0.000 -10.898) 10.898 2.921 ( -0.000 0.000 21.714) 21.714 3.005 ( -0.000 0.000 8.449) 8.449 3.005 ( -0.000 0.000 8.449) 8.449 3.167 ( 0.000 -0.000 -0.547) 0.547 3.167 ( 0.000 -0.000 -0.547) 0.547 3.622 ( 0.000 -0.000 -0.422) 0.422 4.081 ( 0.000 -0.000 -3.925) 3.925 4.307 ( 0.000 -0.000 -8.480) 8.480 7.527 ( -0.000 0.000 1.142) 1.142 7.527 ( -0.000 0.000 1.142) 1.142 8.795 ( -0.000 0.000 19.192) 19.192 9.409 ( 0.000 -0.000 -5.205) 5.205 9.409 ( 0.000 -0.000 -5.205) 5.205 10.388 ( 0.000 -0.000 -8.113) 8.113 ======================= Grid point 234 (62/64) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 5.697 -0.000) 5.697 1.286 ( 0.000 4.666 -0.000) 4.666 1.291 ( -0.000 -2.971 0.000) 2.971 1.758 ( -0.000 -1.330 0.000) 1.330 2.133 ( 0.000 3.525 -0.000) 3.525 2.199 ( -0.000 -1.178 0.000) 1.178 2.333 ( 0.000 8.227 -0.000) 8.227 2.364 ( -0.000 -4.091 0.000) 4.091 2.384 ( 0.000 0.579 -0.000) 0.579 2.399 ( -0.000 -0.935 0.000) 0.935 2.619 ( 0.000 1.797 -0.000) 1.797 2.648 ( -0.000 -0.966 0.000) 0.966 3.043 ( 0.000 0.805 -0.000) 0.805 3.251 ( -0.000 -3.232 0.000) 3.232 3.272 ( -0.000 -5.623 0.000) 5.623 3.627 ( -0.000 -0.955 0.000) 0.955 4.179 ( -0.000 -0.108 0.000) 0.108 4.501 ( 0.000 0.655 -0.000) 0.655 7.463 ( 0.000 0.402 -0.000) 0.402 7.464 ( 0.000 0.296 -0.000) 0.296 8.312 ( 0.000 0.156 -0.000) 0.156 9.494 ( 0.000 5.247 -0.000) 5.247 9.539 ( 0.000 0.796 -0.000) 0.796 10.532 ( 0.000 3.872 -0.000) 3.872 ======================= Grid point 240 (63/64) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -0.000 0.000 3.430) 3.430 1.295 ( -0.000 0.000 3.430) 3.430 1.401 ( -0.000 0.000 6.556) 6.556 1.779 ( -0.000 0.000 3.427) 3.427 1.999 ( 0.000 -0.000 -14.063) 14.063 1.999 ( 0.000 -0.000 -14.063) 14.063 2.319 ( 0.000 -0.000 -0.963) 0.963 2.381 ( 0.000 -0.000 -1.145) 1.145 2.381 ( 0.000 -0.000 -1.145) 1.145 2.541 ( -0.000 0.000 13.398) 13.398 2.790 ( -0.000 0.000 10.944) 10.944 2.790 ( -0.000 0.000 10.944) 10.944 3.010 ( 0.000 -0.000 -4.683) 4.683 3.197 ( 0.000 -0.000 -1.480) 1.480 3.197 ( 0.000 -0.000 -1.480) 1.480 3.619 ( -0.000 0.000 0.277) 0.277 4.150 ( 0.000 -0.000 -2.550) 2.550 4.453 ( 0.000 -0.000 -5.147) 5.147 7.490 ( -0.000 0.000 1.938) 1.938 7.490 ( -0.000 0.000 1.938) 1.938 8.452 ( -0.000 0.000 12.742) 12.742 9.506 ( 0.000 -0.000 -3.724) 3.724 9.506 ( 0.000 -0.000 -3.724) 3.724 10.522 ( 0.000 -0.000 -4.642) 4.642 ======================= Grid point 288 (64/64) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.000 0.000 -0.000) 0.000 1.260 ( 0.000 0.000 -0.000) 0.000 1.331 ( 0.000 0.000 -0.000) 0.000 1.742 ( 0.000 0.000 -0.000) 0.000 2.185 ( 0.000 0.000 -0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 -0.000 -0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 -0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 -0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 -0.000) 0.000 3.616 ( 0.000 0.000 -0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 7.467 ( 0.000 0.000 0.000) 0.000 7.467 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 -0.000) 0.000 9.547 ( 0.000 0.000 -0.000) 0.000 9.547 ( 0.000 0.000 -0.000) 0.000 10.571 ( 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 3/12096 10.0 114.666 114.666 118.929 -0.000 -0.000 0.000 3/12096 20.0 28.052 28.052 54.598 -0.000 -0.000 0.000 3/12096 30.0 12.175 12.175 30.700 -0.000 -0.000 0.000 3/12096 40.0 7.379 7.379 21.588 -0.000 -0.000 0.000 3/12096 50.0 5.293 5.293 17.013 -0.000 -0.000 0.000 3/12096 60.0 4.157 4.157 14.336 -0.000 -0.000 0.000 3/12096 70.0 3.449 3.449 12.632 -0.000 -0.000 0.000 3/12096 80.0 2.967 2.967 11.477 -0.000 -0.000 0.000 3/12096 90.0 2.618 2.618 10.643 -0.000 -0.000 0.000 3/12096 100.0 2.352 2.352 10.001 -0.000 -0.000 0.000 3/12096 110.0 2.143 2.143 9.477 -0.000 -0.000 0.000 3/12096 120.0 1.972 1.972 9.029 -0.000 -0.000 0.000 3/12096 130.0 1.829 1.829 8.632 -0.000 -0.000 0.000 3/12096 140.0 1.708 1.708 8.272 -0.000 -0.000 0.000 3/12096 150.0 1.603 1.603 7.940 -0.000 -0.000 0.000 3/12096 160.0 1.511 1.511 7.631 -0.000 -0.000 0.000 3/12096 170.0 1.430 1.430 7.343 -0.000 -0.000 0.000 3/12096 180.0 1.357 1.357 7.072 -0.000 -0.000 0.000 3/12096 190.0 1.292 1.292 6.818 -0.000 -0.000 0.000 3/12096 200.0 1.233 1.233 6.578 -0.000 -0.000 0.000 3/12096 210.0 1.179 1.179 6.352 -0.000 -0.000 0.000 3/12096 220.0 1.129 1.129 6.138 -0.000 -0.000 0.000 3/12096 230.0 1.084 1.084 5.937 -0.000 -0.000 0.000 3/12096 240.0 1.042 1.042 5.747 -0.000 -0.000 0.000 3/12096 250.0 1.003 1.003 5.567 -0.000 -0.000 0.000 3/12096 260.0 0.967 0.967 5.396 -0.000 -0.000 0.000 3/12096 270.0 0.933 0.933 5.235 -0.000 -0.000 0.000 3/12096 280.0 0.902 0.902 5.082 -0.000 -0.000 0.000 3/12096 290.0 0.873 0.873 4.937 -0.000 -0.000 0.000 3/12096 300.0 0.845 0.845 4.799 -0.000 -0.000 0.000 3/12096 310.0 0.819 0.819 4.668 -0.000 -0.000 0.000 3/12096 320.0 0.795 0.795 4.544 -0.000 -0.000 0.000 3/12096 330.0 0.772 0.772 4.425 -0.000 -0.000 0.000 3/12096 340.0 0.750 0.750 4.312 -0.000 -0.000 0.000 3/12096 350.0 0.730 0.730 4.204 -0.000 -0.000 0.000 3/12096 360.0 0.710 0.710 4.102 -0.000 -0.000 0.000 3/12096 370.0 0.692 0.692 4.004 -0.000 -0.000 0.000 3/12096 380.0 0.675 0.675 3.910 -0.000 -0.000 0.000 3/12096 390.0 0.658 0.658 3.820 -0.000 -0.000 0.000 3/12096 400.0 0.642 0.642 3.734 -0.000 -0.000 0.000 3/12096 410.0 0.627 0.627 3.652 -0.000 -0.000 0.000 3/12096 420.0 0.613 0.613 3.573 -0.000 -0.000 0.000 3/12096 430.0 0.599 0.599 3.497 -0.000 -0.000 0.000 3/12096 440.0 0.586 0.586 3.424 -0.000 -0.000 0.000 3/12096 450.0 0.573 0.573 3.354 -0.000 -0.000 0.000 3/12096 460.0 0.561 0.561 3.287 -0.000 -0.000 0.000 3/12096 470.0 0.549 0.549 3.223 -0.000 -0.000 0.000 3/12096 480.0 0.538 0.538 3.160 -0.000 -0.000 0.000 3/12096 490.0 0.527 0.527 3.100 -0.000 -0.000 0.000 3/12096 500.0 0.517 0.517 3.043 -0.000 -0.000 0.000 3/12096 510.0 0.507 0.507 2.987 -0.000 -0.000 0.000 3/12096 520.0 0.498 0.498 2.933 -0.000 -0.000 0.000 3/12096 530.0 0.489 0.489 2.881 -0.000 -0.000 0.000 3/12096 540.0 0.480 0.480 2.831 -0.000 -0.000 0.000 3/12096 550.0 0.471 0.471 2.782 -0.000 -0.000 0.000 3/12096 560.0 0.463 0.463 2.736 -0.000 -0.000 0.000 3/12096 570.0 0.455 0.455 2.690 -0.000 -0.000 0.000 3/12096 580.0 0.447 0.447 2.646 -0.000 -0.000 0.000 3/12096 590.0 0.440 0.440 2.604 -0.000 -0.000 0.000 3/12096 600.0 0.433 0.433 2.562 -0.000 -0.000 0.000 3/12096 610.0 0.426 0.426 2.522 -0.000 -0.000 0.000 3/12096 620.0 0.419 0.419 2.484 -0.000 -0.000 0.000 3/12096 630.0 0.412 0.412 2.446 -0.000 -0.000 0.000 3/12096 640.0 0.406 0.406 2.409 -0.000 -0.000 0.000 3/12096 650.0 0.400 0.400 2.374 -0.000 -0.000 0.000 3/12096 660.0 0.394 0.394 2.340 -0.000 -0.000 0.000 3/12096 670.0 0.388 0.388 2.306 -0.000 -0.000 0.000 3/12096 680.0 0.383 0.383 2.273 -0.000 -0.000 0.000 3/12096 690.0 0.377 0.377 2.242 -0.000 -0.000 0.000 3/12096 700.0 0.372 0.372 2.211 -0.000 -0.000 0.000 3/12096 710.0 0.367 0.367 2.181 -0.000 -0.000 0.000 3/12096 720.0 0.362 0.362 2.152 -0.000 -0.000 0.000 3/12096 730.0 0.357 0.357 2.123 -0.000 -0.000 0.000 3/12096 740.0 0.352 0.352 2.096 -0.000 -0.000 0.000 3/12096 750.0 0.347 0.347 2.069 -0.000 -0.000 0.000 3/12096 760.0 0.343 0.343 2.042 -0.000 -0.000 0.000 3/12096 770.0 0.338 0.338 2.017 -0.000 -0.000 0.000 3/12096 780.0 0.334 0.334 1.992 -0.000 -0.000 0.000 3/12096 790.0 0.330 0.330 1.967 -0.000 -0.000 0.000 3/12096 800.0 0.326 0.326 1.943 -0.000 -0.000 0.000 3/12096 810.0 0.322 0.322 1.920 -0.000 -0.000 0.000 3/12096 820.0 0.318 0.318 1.897 -0.000 -0.000 0.000 3/12096 830.0 0.314 0.314 1.875 -0.000 -0.000 0.000 3/12096 840.0 0.311 0.311 1.853 -0.000 -0.000 0.000 3/12096 850.0 0.307 0.307 1.832 -0.000 -0.000 0.000 3/12096 860.0 0.303 0.303 1.811 -0.000 -0.000 0.000 3/12096 870.0 0.300 0.300 1.791 -0.000 -0.000 0.000 3/12096 880.0 0.297 0.297 1.771 -0.000 -0.000 0.000 3/12096 890.0 0.293 0.293 1.752 -0.000 -0.000 0.000 3/12096 900.0 0.290 0.290 1.733 -0.000 -0.000 0.000 3/12096 910.0 0.287 0.287 1.714 -0.000 -0.000 0.000 3/12096 920.0 0.284 0.284 1.696 -0.000 -0.000 0.000 3/12096 930.0 0.281 0.281 1.678 -0.000 -0.000 0.000 3/12096 940.0 0.278 0.278 1.661 -0.000 -0.000 0.000 3/12096 950.0 0.275 0.275 1.644 -0.000 -0.000 0.000 3/12096 960.0 0.272 0.272 1.627 -0.000 -0.000 0.000 3/12096 970.0 0.269 0.269 1.611 -0.000 -0.000 0.000 3/12096 980.0 0.267 0.267 1.594 -0.000 -0.000 0.000 3/12096 990.0 0.264 0.264 1.579 -0.000 -0.000 0.000 3/12096 1000.0 0.261 0.261 1.563 -0.000 -0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m1684.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:39:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|