----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:09:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.929630765000000 2.929630765000000 b 2.929630765000000 0.000000000000000 2.929630765000000 c 2.929630765000000 2.929630765000000 0.000000000000000 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 *2 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 *3 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 4 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.859261530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.859261530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.859261530000000 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 3 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 *5 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 2 6 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 2 7 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 2 8 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 2 *9 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 3 10 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 4 11 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 3 12 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 4 13 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 3 14 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 4 15 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 3 16 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.718523060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.718523060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.718523060000001 Atomic positions (fractional): *1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 1 3 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 5 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 1 6 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 7 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 8 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 1 9 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 1 10 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 1 11 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 1 12 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 1 13 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 1 14 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 1 15 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 1 16 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 1 17 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 1 18 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 1 19 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 1 20 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 1 21 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 1 22 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 1 23 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 1 24 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 1 25 Nb 0.25000000000000 0.25000000000000 0.00000000000000 92.906 > 1 26 Nb 0.75000000000000 0.25000000000000 0.00000000000000 92.906 > 1 27 Nb 0.25000000000000 0.75000000000000 0.00000000000000 92.906 > 1 28 Nb 0.75000000000000 0.75000000000000 0.00000000000000 92.906 > 1 29 Nb 0.25000000000000 0.25000000000000 0.50000000000000 92.906 > 1 30 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 > 1 31 Nb 0.25000000000000 0.75000000000000 0.50000000000000 92.906 > 1 32 Nb 0.75000000000000 0.75000000000000 0.50000000000000 92.906 > 1 *33 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 2 34 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 2 35 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 2 36 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 2 37 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 2 38 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 2 39 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 2 40 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 2 41 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 2 42 Al 0.75000000000000 0.25000000000000 0.25000000000000 26.982 > 2 43 Al 0.25000000000000 0.75000000000000 0.25000000000000 26.982 > 2 44 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 2 45 Al 0.25000000000000 0.25000000000000 0.75000000000000 26.982 > 2 46 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 2 47 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 2 48 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 > 2 49 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 2 50 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 2 51 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 2 52 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 2 53 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 2 54 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 2 55 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 2 56 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 2 57 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 2 58 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 2 59 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 2 60 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 2 61 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 2 62 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 2 63 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 2 64 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 2 *65 Fe 0.12500000000000 0.12500000000000 0.37500000000000 55.845 > 3 66 Fe 0.62500000000000 0.12500000000000 0.37500000000000 55.845 > 3 67 Fe 0.12500000000000 0.62500000000000 0.37500000000000 55.845 > 3 68 Fe 0.62500000000000 0.62500000000000 0.37500000000000 55.845 > 3 69 Fe 0.12500000000000 0.12500000000000 0.87500000000000 55.845 > 3 70 Fe 0.62500000000000 0.12500000000000 0.87500000000000 55.845 > 3 71 Fe 0.12500000000000 0.62500000000000 0.87500000000000 55.845 > 3 72 Fe 0.62500000000000 0.62500000000000 0.87500000000000 55.845 > 3 73 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 4 74 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 4 75 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 4 76 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 4 77 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 4 78 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 4 79 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 4 80 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 4 81 Fe 0.12500000000000 0.37500000000000 0.12500000000000 55.845 > 3 82 Fe 0.62500000000000 0.37500000000000 0.12500000000000 55.845 > 3 83 Fe 0.12500000000000 0.87500000000000 0.12500000000000 55.845 > 3 84 Fe 0.62500000000000 0.87500000000000 0.12500000000000 55.845 > 3 85 Fe 0.12500000000000 0.37500000000000 0.62500000000000 55.845 > 3 86 Fe 0.62500000000000 0.37500000000000 0.62500000000000 55.845 > 3 87 Fe 0.12500000000000 0.87500000000000 0.62500000000000 55.845 > 3 88 Fe 0.62500000000000 0.87500000000000 0.62500000000000 55.845 > 3 89 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 4 90 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 4 91 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 4 92 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 4 93 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 4 94 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 4 95 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 4 96 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 4 97 Fe 0.37500000000000 0.12500000000000 0.12500000000000 55.845 > 3 98 Fe 0.87500000000000 0.12500000000000 0.12500000000000 55.845 > 3 99 Fe 0.37500000000000 0.62500000000000 0.12500000000000 55.845 > 3 100 Fe 0.87500000000000 0.62500000000000 0.12500000000000 55.845 > 3 101 Fe 0.37500000000000 0.12500000000000 0.62500000000000 55.845 > 3 102 Fe 0.87500000000000 0.12500000000000 0.62500000000000 55.845 > 3 103 Fe 0.37500000000000 0.62500000000000 0.62500000000000 55.845 > 3 104 Fe 0.87500000000000 0.62500000000000 0.62500000000000 55.845 > 3 105 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 4 106 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 4 107 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 4 108 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 4 109 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 4 110 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 4 111 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 4 112 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 4 113 Fe 0.37500000000000 0.37500000000000 0.37500000000000 55.845 > 3 114 Fe 0.87500000000000 0.37500000000000 0.37500000000000 55.845 > 3 115 Fe 0.37500000000000 0.87500000000000 0.37500000000000 55.845 > 3 116 Fe 0.87500000000000 0.87500000000000 0.37500000000000 55.845 > 3 117 Fe 0.37500000000000 0.37500000000000 0.87500000000000 55.845 > 3 118 Fe 0.87500000000000 0.37500000000000 0.87500000000000 55.845 > 3 119 Fe 0.37500000000000 0.87500000000000 0.87500000000000 55.845 > 3 120 Fe 0.87500000000000 0.87500000000000 0.87500000000000 55.845 > 3 121 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 4 122 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 4 123 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 4 124 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 4 125 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 4 126 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 4 127 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 4 128 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 107.8381472 0.0000000 0.0000000 0.0000000 107.8381472 0.0000000 0.0000000 0.0000000 107.8381472 -------------------------- Born effective charges -------------------------- 1 Nb 7.2182463 0.0000000 0.0000000 0.0000000 7.2182463 0.0000000 0.0000000 0.0000000 7.2182463 2 Al 2.1161073 0.0000000 0.0000000 0.0000000 2.1161073 0.0000000 0.0000000 0.0000000 2.1161073 3 Fe -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 4 Fe -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 ---------------------------------------------------------------------------- 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: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.040 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:09:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:53]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.929630765000000 2.929630765000000 b 2.929630765000000 0.000000000000000 2.929630765000000 c 2.929630765000000 2.929630765000000 0.000000000000000 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 2 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 3 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 4 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.718523060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.718523060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.718523060000001 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 1 3 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 5 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 1 6 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 7 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 8 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 1 9 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 1 10 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 1 11 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 1 12 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 1 13 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 1 14 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 1 15 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 1 16 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 1 17 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 1 18 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 1 19 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 1 20 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 1 21 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 1 22 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 1 23 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 1 24 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 1 25 Nb 0.25000000000000 0.25000000000000 0.00000000000000 92.906 > 1 26 Nb 0.75000000000000 0.25000000000000 0.00000000000000 92.906 > 1 27 Nb 0.25000000000000 0.75000000000000 0.00000000000000 92.906 > 1 28 Nb 0.75000000000000 0.75000000000000 0.00000000000000 92.906 > 1 29 Nb 0.25000000000000 0.25000000000000 0.50000000000000 92.906 > 1 30 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 > 1 31 Nb 0.25000000000000 0.75000000000000 0.50000000000000 92.906 > 1 32 Nb 0.75000000000000 0.75000000000000 0.50000000000000 92.906 > 1 33 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 33 34 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 33 35 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 33 36 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 33 37 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 33 38 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 33 39 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 33 40 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 33 41 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 33 42 Al 0.75000000000000 0.25000000000000 0.25000000000000 26.982 > 33 43 Al 0.25000000000000 0.75000000000000 0.25000000000000 26.982 > 33 44 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 33 45 Al 0.25000000000000 0.25000000000000 0.75000000000000 26.982 > 33 46 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 33 47 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 33 48 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 > 33 49 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 33 50 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 33 51 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 33 52 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 33 53 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 33 54 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 33 55 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 33 56 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 33 57 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 33 58 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 33 59 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 33 60 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 33 61 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 33 62 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 33 63 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 33 64 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 33 65 Fe 0.12500000000000 0.12500000000000 0.37500000000000 55.845 > 65 66 Fe 0.62500000000000 0.12500000000000 0.37500000000000 55.845 > 65 67 Fe 0.12500000000000 0.62500000000000 0.37500000000000 55.845 > 65 68 Fe 0.62500000000000 0.62500000000000 0.37500000000000 55.845 > 65 69 Fe 0.12500000000000 0.12500000000000 0.87500000000000 55.845 > 65 70 Fe 0.62500000000000 0.12500000000000 0.87500000000000 55.845 > 65 71 Fe 0.12500000000000 0.62500000000000 0.87500000000000 55.845 > 65 72 Fe 0.62500000000000 0.62500000000000 0.87500000000000 55.845 > 65 73 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 73 74 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 73 75 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 73 76 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 73 77 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 73 78 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 73 79 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 73 80 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 73 81 Fe 0.12500000000000 0.37500000000000 0.12500000000000 55.845 > 65 82 Fe 0.62500000000000 0.37500000000000 0.12500000000000 55.845 > 65 83 Fe 0.12500000000000 0.87500000000000 0.12500000000000 55.845 > 65 84 Fe 0.62500000000000 0.87500000000000 0.12500000000000 55.845 > 65 85 Fe 0.12500000000000 0.37500000000000 0.62500000000000 55.845 > 65 86 Fe 0.62500000000000 0.37500000000000 0.62500000000000 55.845 > 65 87 Fe 0.12500000000000 0.87500000000000 0.62500000000000 55.845 > 65 88 Fe 0.62500000000000 0.87500000000000 0.62500000000000 55.845 > 65 89 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 73 90 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 73 91 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 73 92 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 73 93 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 73 94 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 73 95 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 73 96 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 73 97 Fe 0.37500000000000 0.12500000000000 0.12500000000000 55.845 > 65 98 Fe 0.87500000000000 0.12500000000000 0.12500000000000 55.845 > 65 99 Fe 0.37500000000000 0.62500000000000 0.12500000000000 55.845 > 65 100 Fe 0.87500000000000 0.62500000000000 0.12500000000000 55.845 > 65 101 Fe 0.37500000000000 0.12500000000000 0.62500000000000 55.845 > 65 102 Fe 0.87500000000000 0.12500000000000 0.62500000000000 55.845 > 65 103 Fe 0.37500000000000 0.62500000000000 0.62500000000000 55.845 > 65 104 Fe 0.87500000000000 0.62500000000000 0.62500000000000 55.845 > 65 105 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 73 106 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 73 107 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 73 108 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 73 109 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 73 110 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 73 111 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 73 112 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 73 113 Fe 0.37500000000000 0.37500000000000 0.37500000000000 55.845 > 65 114 Fe 0.87500000000000 0.37500000000000 0.37500000000000 55.845 > 65 115 Fe 0.37500000000000 0.87500000000000 0.37500000000000 55.845 > 65 116 Fe 0.87500000000000 0.87500000000000 0.37500000000000 55.845 > 65 117 Fe 0.37500000000000 0.37500000000000 0.87500000000000 55.845 > 65 118 Fe 0.87500000000000 0.37500000000000 0.87500000000000 55.845 > 65 119 Fe 0.37500000000000 0.87500000000000 0.87500000000000 55.845 > 65 120 Fe 0.87500000000000 0.87500000000000 0.87500000000000 55.845 > 65 121 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 73 122 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 73 123 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 73 124 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 73 125 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 73 126 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 73 127 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 73 128 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 107.8381472 0.0000000 0.0000000 0.0000000 107.8381472 0.0000000 0.0000000 0.0000000 107.8381472 -------------------------- Born effective charges -------------------------- 1 Nb 7.2182463 0.0000000 0.0000000 0.0000000 7.2182463 0.0000000 0.0000000 0.0000000 7.2182463 2 Al 2.1161073 0.0000000 0.0000000 0.0000000 2.1161073 0.0000000 0.0000000 0.0000000 2.1161073 3 Fe -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 4 Fe -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 ---------------------------------------------------------------------------- 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] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxz) -0.00000002 (xxz) -0.00000002 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 04:09:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:57]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.929630765000000 2.929630765000000 b 2.929630765000000 0.000000000000000 2.929630765000000 c 2.929630765000000 2.929630765000000 0.000000000000000 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 2 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 3 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 4 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.718523060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.718523060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.718523060000001 Atomic positions (fractional): 1 Nb 0.00000000000000 0.00000000000000 0.00000000000000 92.906 > 1 2 Nb 0.50000000000000 0.00000000000000 0.00000000000000 92.906 > 1 3 Nb 0.00000000000000 0.50000000000000 0.00000000000000 92.906 > 1 4 Nb 0.50000000000000 0.50000000000000 0.00000000000000 92.906 > 1 5 Nb 0.00000000000000 0.00000000000000 0.50000000000000 92.906 > 1 6 Nb 0.50000000000000 0.00000000000000 0.50000000000000 92.906 > 1 7 Nb 0.00000000000000 0.50000000000000 0.50000000000000 92.906 > 1 8 Nb 0.50000000000000 0.50000000000000 0.50000000000000 92.906 > 1 9 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 1 10 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 1 11 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 1 12 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 1 13 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 1 14 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 1 15 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 1 16 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 1 17 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 1 18 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 1 19 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 1 20 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 1 21 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 1 22 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 1 23 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 1 24 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 1 25 Nb 0.25000000000000 0.25000000000000 0.00000000000000 92.906 > 1 26 Nb 0.75000000000000 0.25000000000000 0.00000000000000 92.906 > 1 27 Nb 0.25000000000000 0.75000000000000 0.00000000000000 92.906 > 1 28 Nb 0.75000000000000 0.75000000000000 0.00000000000000 92.906 > 1 29 Nb 0.25000000000000 0.25000000000000 0.50000000000000 92.906 > 1 30 Nb 0.75000000000000 0.25000000000000 0.50000000000000 92.906 > 1 31 Nb 0.25000000000000 0.75000000000000 0.50000000000000 92.906 > 1 32 Nb 0.75000000000000 0.75000000000000 0.50000000000000 92.906 > 1 33 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 33 34 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 33 35 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 33 36 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 33 37 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 33 38 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 33 39 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 33 40 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 33 41 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 33 42 Al 0.75000000000000 0.25000000000000 0.25000000000000 26.982 > 33 43 Al 0.25000000000000 0.75000000000000 0.25000000000000 26.982 > 33 44 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 33 45 Al 0.25000000000000 0.25000000000000 0.75000000000000 26.982 > 33 46 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 33 47 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 33 48 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 > 33 49 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 33 50 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 33 51 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 33 52 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 33 53 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 33 54 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 33 55 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 33 56 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 33 57 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 33 58 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 33 59 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 33 60 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 33 61 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 33 62 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 33 63 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 33 64 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 33 65 Fe 0.12500000000000 0.12500000000000 0.37500000000000 55.845 > 65 66 Fe 0.62500000000000 0.12500000000000 0.37500000000000 55.845 > 65 67 Fe 0.12500000000000 0.62500000000000 0.37500000000000 55.845 > 65 68 Fe 0.62500000000000 0.62500000000000 0.37500000000000 55.845 > 65 69 Fe 0.12500000000000 0.12500000000000 0.87500000000000 55.845 > 65 70 Fe 0.62500000000000 0.12500000000000 0.87500000000000 55.845 > 65 71 Fe 0.12500000000000 0.62500000000000 0.87500000000000 55.845 > 65 72 Fe 0.62500000000000 0.62500000000000 0.87500000000000 55.845 > 65 73 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 73 74 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 73 75 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 73 76 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 73 77 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 73 78 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 73 79 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 73 80 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 73 81 Fe 0.12500000000000 0.37500000000000 0.12500000000000 55.845 > 65 82 Fe 0.62500000000000 0.37500000000000 0.12500000000000 55.845 > 65 83 Fe 0.12500000000000 0.87500000000000 0.12500000000000 55.845 > 65 84 Fe 0.62500000000000 0.87500000000000 0.12500000000000 55.845 > 65 85 Fe 0.12500000000000 0.37500000000000 0.62500000000000 55.845 > 65 86 Fe 0.62500000000000 0.37500000000000 0.62500000000000 55.845 > 65 87 Fe 0.12500000000000 0.87500000000000 0.62500000000000 55.845 > 65 88 Fe 0.62500000000000 0.87500000000000 0.62500000000000 55.845 > 65 89 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 73 90 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 73 91 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 73 92 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 73 93 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 73 94 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 73 95 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 73 96 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 73 97 Fe 0.37500000000000 0.12500000000000 0.12500000000000 55.845 > 65 98 Fe 0.87500000000000 0.12500000000000 0.12500000000000 55.845 > 65 99 Fe 0.37500000000000 0.62500000000000 0.12500000000000 55.845 > 65 100 Fe 0.87500000000000 0.62500000000000 0.12500000000000 55.845 > 65 101 Fe 0.37500000000000 0.12500000000000 0.62500000000000 55.845 > 65 102 Fe 0.87500000000000 0.12500000000000 0.62500000000000 55.845 > 65 103 Fe 0.37500000000000 0.62500000000000 0.62500000000000 55.845 > 65 104 Fe 0.87500000000000 0.62500000000000 0.62500000000000 55.845 > 65 105 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 73 106 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 73 107 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 73 108 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 73 109 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 73 110 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 73 111 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 73 112 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 73 113 Fe 0.37500000000000 0.37500000000000 0.37500000000000 55.845 > 65 114 Fe 0.87500000000000 0.37500000000000 0.37500000000000 55.845 > 65 115 Fe 0.37500000000000 0.87500000000000 0.37500000000000 55.845 > 65 116 Fe 0.87500000000000 0.87500000000000 0.37500000000000 55.845 > 65 117 Fe 0.37500000000000 0.37500000000000 0.87500000000000 55.845 > 65 118 Fe 0.87500000000000 0.37500000000000 0.87500000000000 55.845 > 65 119 Fe 0.37500000000000 0.87500000000000 0.87500000000000 55.845 > 65 120 Fe 0.87500000000000 0.87500000000000 0.87500000000000 55.845 > 65 121 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 73 122 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 73 123 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 73 124 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 73 125 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 73 126 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 73 127 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 73 128 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 107.8381472 0.0000000 0.0000000 0.0000000 107.8381472 0.0000000 0.0000000 0.0000000 107.8381472 -------------------------- Born effective charges -------------------------- 1 Nb 7.2182463 0.0000000 0.0000000 0.0000000 7.2182463 0.0000000 0.0000000 0.0000000 7.2182463 2 Al 2.1161073 0.0000000 0.0000000 0.0000000 2.1161073 0.0000000 0.0000000 0.0000000 2.1161073 3 Fe -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 4 Fe -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 0.0000000 0.0000000 0.0000000 -4.6671768 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxz) -0.00000002 (xxz) -0.00000002 (xzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] 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: 1.13, Number of G-points: 307, Lambda: 1.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 120 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 6.971 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 8.684 ( 0.000 0.000 0.000) 0.000 8.684 ( 0.000 0.000 0.000) 0.000 8.684 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -26.465 26.465 26.465) 45.838 0.928 ( -26.465 26.465 26.465) 45.838 1.429 ( -41.296 41.296 41.296) 71.527 7.012 ( -2.194 2.194 2.194) 3.799 7.012 ( -2.194 2.194 2.194) 3.799 7.748 ( -4.056 4.056 4.056) 7.025 8.617 ( 3.158 -3.158 -3.158) 5.471 8.630 ( 3.093 -3.093 -3.093) 5.357 8.630 ( 3.093 -3.093 -3.093) 5.357 10.203 ( -1.524 1.524 1.524) 2.639 10.203 ( -1.524 1.524 1.524) 2.639 10.341 ( -3.230 3.230 3.230) 5.594 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -23.777 23.777 23.777) 41.183 1.788 ( -23.777 23.777 23.777) 41.183 2.802 ( -38.980 38.980 38.980) 67.516 7.099 ( -2.550 2.550 2.550) 4.417 7.099 ( -2.550 2.550 2.550) 4.417 7.848 ( -0.159 0.159 0.159) 0.276 8.479 ( 5.584 -5.584 -5.584) 9.672 8.479 ( 5.584 -5.584 -5.584) 9.672 8.561 ( -1.401 1.401 1.401) 2.426 10.270 ( -2.224 2.224 2.224) 3.851 10.270 ( -2.224 2.224 2.224) 3.851 10.462 ( -3.391 3.391 3.391) 5.873 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -20.792 20.792 20.792) 36.013 2.548 ( -20.792 20.792 20.792) 36.013 4.077 ( -35.520 35.520 35.520) 61.523 7.160 ( -0.697 0.697 0.697) 1.207 7.160 ( -0.697 0.697 0.697) 1.207 7.744 ( 5.124 -5.124 -5.124) 8.874 8.260 ( 7.059 -7.059 -7.059) 12.227 8.260 ( 7.059 -7.059 -7.059) 12.227 8.714 ( -6.215 6.215 6.215) 10.765 10.343 ( -1.900 1.900 1.900) 3.291 10.343 ( -1.900 1.900 1.900) 3.291 10.544 ( -1.146 1.146 1.146) 1.985 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( -18.557 18.557 18.557) 32.141 3.217 ( -18.557 18.557 18.557) 32.141 5.216 ( -31.040 31.040 31.040) 53.763 7.131 ( 2.535 -2.535 -2.535) 4.391 7.131 ( 2.535 -2.535 -2.535) 4.391 7.566 ( 4.770 -4.770 -4.770) 8.262 8.013 ( 7.192 -7.192 -7.192) 12.458 8.013 ( 7.192 -7.192 -7.192) 12.458 8.911 ( -4.703 4.703 4.703) 8.145 10.393 ( -0.994 0.994 0.994) 1.721 10.393 ( -0.994 0.994 0.994) 1.721 10.532 ( 1.807 -1.807 -1.807) 3.130 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.822 ( -16.897 16.897 16.897) 29.267 3.822 ( -16.897 16.897 16.897) 29.267 6.183 ( -25.446 25.446 25.446) 44.074 6.985 ( 5.917 -5.917 -5.917) 10.249 6.985 ( 5.917 -5.917 -5.917) 10.249 7.438 ( 2.603 -2.603 -2.603) 4.508 7.786 ( 5.882 -5.882 -5.882) 10.189 7.786 ( 5.882 -5.882 -5.882) 10.189 9.008 ( -0.732 0.732 0.732) 1.267 10.412 ( -0.160 0.160 0.160) 0.277 10.412 ( -0.160 0.160 0.160) 0.277 10.437 ( 3.343 -3.343 -3.343) 5.791 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.357 ( -14.001 14.001 14.001) 24.251 4.357 ( -14.001 14.001 14.001) 24.251 6.747 ( 7.524 -7.524 -7.524) 13.031 6.747 ( 7.524 -7.524 -7.524) 13.031 6.936 ( -18.257 18.257 18.257) 31.623 7.386 ( 0.508 -0.508 -0.508) 0.880 7.621 ( 3.683 -3.683 -3.683) 6.379 7.621 ( 3.683 -3.683 -3.683) 6.379 8.955 ( 3.604 -3.604 -3.604) 6.242 10.335 ( 2.330 -2.330 -2.330) 4.035 10.409 ( 0.212 -0.212 -0.212) 0.368 10.409 ( 0.212 -0.212 -0.212) 0.368 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.723 ( -6.282 6.282 6.282) 10.881 4.723 ( -6.282 6.282 6.282) 10.881 6.529 ( 4.111 -4.111 -4.111) 7.120 6.529 ( 4.111 -4.111 -4.111) 7.120 7.335 ( -2.530 2.530 2.530) 4.383 7.444 ( -5.264 5.264 5.264) 9.118 7.537 ( 1.240 -1.240 -1.240) 2.148 7.537 ( 1.240 -1.240 -1.240) 2.148 8.814 ( 3.282 -3.282 -3.282) 5.685 10.286 ( 0.630 -0.630 -0.630) 1.091 10.403 ( 0.131 -0.131 -0.131) 0.227 10.403 ( 0.131 -0.131 -0.131) 0.227 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 -0.000 42.959) 42.959 0.991 ( 0.000 -0.000 42.959) 42.959 1.740 ( 0.000 -0.000 74.109) 74.109 6.983 ( 0.000 -0.000 0.882) 0.882 6.983 ( 0.000 -0.000 0.882) 0.882 7.836 ( 0.000 -0.000 12.733) 12.733 8.564 ( -0.000 0.000 -10.009) 10.009 8.564 ( -0.000 0.000 -10.009) 10.009 8.665 ( -0.000 0.000 -1.761) 1.761 10.230 ( 0.000 -0.000 4.397) 4.397 10.230 ( 0.000 -0.000 4.397) 4.397 10.360 ( 0.000 -0.000 7.768) 7.768 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -14.530 14.530 36.406) 41.805 1.680 ( -15.819 15.819 35.188) 41.697 2.757 ( -17.129 17.129 63.948) 68.382 7.022 ( -2.386 2.386 0.248) 3.383 7.057 ( -4.580 4.580 0.404) 6.489 7.927 ( 3.932 -3.932 6.739) 8.738 8.410 ( 1.692 -1.692 -13.256) 13.470 8.481 ( -3.773 3.773 -7.072) 8.859 8.591 ( 4.062 -4.062 -2.734) 6.362 10.279 ( 0.250 -0.250 5.333) 5.345 10.295 ( -0.662 0.662 5.137) 5.222 10.492 ( -0.946 0.946 11.250) 11.329 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -16.806 16.806 30.336) 38.537 2.409 ( -15.987 15.987 28.192) 36.138 3.894 ( -23.733 23.733 51.941) 61.842 7.072 ( -2.484 2.484 -2.213) 4.152 7.158 ( -3.631 3.631 -0.450) 5.155 7.788 ( 6.429 -6.429 -6.715) 11.303 8.196 ( 2.863 -2.863 -14.623) 15.174 8.424 ( 7.198 -7.198 -3.572) 10.788 8.605 ( -8.179 8.179 1.080) 11.617 10.336 ( -0.140 0.140 4.210) 4.215 10.367 ( -0.622 0.622 4.544) 4.628 10.621 ( 1.769 -1.769 11.881) 12.141 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( -14.981 14.981 22.852) 31.162 3.095 ( -15.983 15.983 26.772) 35.038 4.985 ( -24.899 24.899 41.357) 54.316 7.062 ( -0.422 0.422 -6.160) 6.189 7.193 ( -0.123 0.123 -1.309) 1.321 7.556 ( 4.292 -4.292 -10.519) 12.145 7.961 ( 3.237 -3.237 -13.761) 14.502 8.194 ( 8.926 -8.926 -4.002) 13.242 8.804 ( -7.986 7.986 -0.337) 11.299 10.372 ( -0.007 0.007 1.647) 1.647 10.419 ( -0.043 0.043 3.150) 3.151 10.664 ( 5.649 -5.649 10.374) 13.094 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.624 ( -14.861 14.861 18.990) 28.325 3.734 ( -14.488 14.488 24.532) 31.962 5.941 ( -22.734 22.734 30.026) 43.991 6.943 ( 2.535 -2.535 -10.281) 10.888 7.124 ( 4.819 -4.819 -1.283) 6.935 7.387 ( 0.148 -0.148 -9.415) 9.418 7.751 ( 2.706 -2.706 -10.883) 11.537 7.943 ( 8.742 -8.742 -4.070) 13.016 8.934 ( -5.230 5.230 -3.944) 8.382 10.373 ( 0.326 -0.326 -0.763) 0.891 10.439 ( 0.620 -0.620 1.634) 1.854 10.608 ( 8.140 -8.140 8.230) 14.151 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( -14.367 14.367 15.883) 25.789 4.301 ( -11.942 11.942 21.115) 27.038 6.603 ( -11.875 11.875 3.574) 17.169 6.730 ( 4.474 -4.474 -11.784) 13.375 7.041 ( 1.401 -1.401 13.138) 13.287 7.328 ( -2.004 2.004 -5.727) 6.390 7.597 ( 1.560 -1.560 -7.401) 7.723 7.721 ( 6.551 -6.551 -3.660) 9.962 8.939 ( -0.735 0.735 -7.290) 7.364 10.345 ( 0.958 -0.958 -1.109) 1.751 10.432 ( 0.934 -0.934 0.414) 1.384 10.512 ( 6.956 -6.956 6.450) 11.763 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.609 ( -10.339 10.339 11.650) 18.695 4.710 ( -5.806 5.806 12.002) 14.541 6.524 ( 2.769 -2.769 -6.773) 7.824 6.540 ( 3.274 -3.274 -11.795) 12.671 7.328 ( -1.942 1.942 -2.736) 3.876 7.388 ( -7.036 7.036 16.349) 19.139 7.514 ( -0.028 0.028 -4.161) 4.162 7.573 ( 3.196 -3.196 -2.372) 5.105 8.826 ( 2.023 -2.023 -7.247) 7.791 10.316 ( 1.295 -1.295 0.886) 2.035 10.412 ( 0.722 -0.722 -0.402) 1.098 10.453 ( 3.757 -3.757 4.472) 6.945 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.771 ( 4.814 -4.814 -3.896) 7.843 4.817 ( 1.425 -1.425 3.667) 4.184 6.392 ( -2.586 2.586 -8.714) 9.451 6.516 ( -3.342 3.342 4.965) 6.854 7.337 ( -1.243 1.243 -2.488) 3.046 7.507 ( -2.013 2.013 -0.925) 2.994 7.508 ( -0.142 0.142 -1.998) 2.008 7.549 ( 4.847 -4.847 3.331) 7.621 8.771 ( -2.337 2.337 -0.169) 3.309 10.310 ( 0.813 -0.813 2.481) 2.735 10.394 ( 0.124 -0.124 -0.857) 0.875 10.437 ( 1.676 -1.676 3.415) 4.157 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.457 ( 12.177 -12.177 -13.674) 21.990 4.615 ( 14.240 -14.240 -4.902) 20.726 6.468 ( -9.925 9.925 -7.142) 15.749 6.735 ( -6.359 6.359 10.567) 13.876 7.249 ( 16.971 -16.971 -4.646) 24.447 7.331 ( -1.620 1.620 -4.164) 4.753 7.557 ( -3.157 3.157 1.102) 4.599 7.587 ( -4.177 4.177 2.625) 6.465 8.895 ( -4.862 4.862 3.321) 7.636 10.340 ( -0.373 0.373 3.904) 3.939 10.388 ( -0.455 0.455 -1.070) 1.249 10.449 ( 0.659 -0.659 3.309) 3.438 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.968 ( 15.314 -15.314 -15.671) 26.732 4.133 ( 19.907 -19.907 -9.128) 29.596 6.407 ( 11.966 -11.966 -19.573) 25.874 6.908 ( 2.695 -2.695 3.400) 5.107 6.988 ( -5.290 5.290 9.024) 11.722 7.338 ( -3.644 3.644 -4.603) 6.909 7.681 ( -5.461 5.461 3.162) 8.346 7.755 ( -6.038 6.038 6.146) 10.521 8.994 ( -1.290 1.290 0.268) 1.843 10.387 ( -0.538 0.538 -1.236) 1.451 10.404 ( -0.649 0.649 3.574) 3.690 10.490 ( -0.446 0.446 5.099) 5.138 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.424 ( 17.416 -17.416 -14.240) 28.450 3.533 ( 22.262 -22.262 -11.380) 33.477 5.642 ( 30.510 -30.510 -20.157) 47.624 7.017 ( -4.833 4.833 0.828) 6.885 7.162 ( -2.583 2.583 5.650) 6.728 7.408 ( -7.639 7.639 -4.662) 11.766 7.871 ( -7.261 7.261 4.347) 11.151 7.988 ( -6.962 6.962 8.088) 12.743 8.953 ( 3.254 -3.254 -2.974) 5.479 10.378 ( 0.119 -0.119 -1.530) 1.539 10.428 ( 0.927 -0.927 1.497) 1.990 10.576 ( -0.394 0.394 6.229) 6.254 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 20.575 -20.575 -11.628) 31.335 2.865 ( 24.281 -24.281 -13.069) 36.742 4.631 ( 38.359 -38.359 -18.549) 57.332 7.077 ( -1.599 1.599 -3.137) 3.868 7.231 ( 0.709 -0.709 2.765) 2.942 7.584 ( -10.491 10.491 -1.917) 14.960 8.099 ( -8.261 8.261 4.093) 12.379 8.238 ( -6.795 6.795 7.487) 12.182 8.795 ( 6.538 -6.538 -4.234) 10.169 10.343 ( 1.238 -1.238 -1.823) 2.528 10.404 ( 2.211 -2.211 0.691) 3.202 10.614 ( 2.391 -2.391 3.751) 5.050 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 27.098 -27.098 -12.241) 40.229 2.213 ( 25.376 -25.376 -7.969) 36.762 3.500 ( 44.589 -44.589 -13.284) 64.442 7.041 ( 0.334 -0.334 -4.358) 4.383 7.199 ( 3.601 -3.601 0.793) 5.154 7.794 ( -7.274 7.274 0.336) 10.292 8.326 ( -8.071 8.071 2.578) 11.702 8.452 ( -5.731 5.731 4.597) 9.317 8.598 ( 5.733 -5.733 -3.164) 8.702 10.284 ( 2.074 -2.074 -1.511) 3.300 10.346 ( 3.215 -3.215 0.361) 4.561 10.552 ( 5.024 -5.024 0.767) 7.147 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 29.870 -29.870 0.000) 42.243 1.523 ( 30.502 -30.502 0.000) 43.136 2.339 ( 49.336 -49.336 0.000) 69.771 6.994 ( 0.861 -0.861 0.000) 1.218 7.104 ( 4.668 -4.668 0.000) 6.601 7.847 ( 3.078 -3.078 0.000) 4.353 8.512 ( -6.700 6.700 0.000) 9.475 8.538 ( -2.503 2.503 0.000) 3.540 8.591 ( -4.017 4.017 0.000) 5.680 10.226 ( 2.002 -2.002 0.000) 2.832 10.272 ( 3.392 -3.392 0.000) 4.797 10.427 ( 5.529 -5.529 0.000) 7.819 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 0.000 -0.000 40.525) 40.525 1.943 ( 0.000 -0.000 40.525) 40.525 3.329 ( 0.000 -0.000 64.734) 64.734 6.998 ( 0.000 -0.000 0.032) 0.032 6.998 ( 0.000 -0.000 0.032) 0.032 8.097 ( 0.000 -0.000 7.041) 7.041 8.263 ( -0.000 0.000 -15.577) 15.577 8.263 ( -0.000 0.000 -15.577) 15.577 8.596 ( -0.000 0.000 -4.421) 4.421 10.351 ( 0.000 -0.000 5.667) 5.667 10.351 ( 0.000 -0.000 5.667) 5.667 10.671 ( 0.000 -0.000 19.842) 19.842 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -8.104 8.104 35.582) 37.382 2.493 ( -8.324 8.324 36.681) 38.524 4.145 ( -9.945 9.945 56.503) 58.227 7.005 ( -1.200 1.200 -2.239) 2.809 7.038 ( -3.856 3.856 -2.386) 5.952 7.881 ( 9.194 -9.194 -9.874) 16.326 8.066 ( 1.222 -1.222 -16.043) 16.136 8.352 ( -10.608 10.608 -5.685) 16.044 8.496 ( 3.468 -3.468 -5.866) 7.646 10.404 ( 0.798 -0.798 5.109) 5.232 10.415 ( -0.083 0.083 5.048) 5.050 10.886 ( 3.190 -3.190 22.481) 22.930 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( -9.422 9.422 29.423) 32.299 3.115 ( -11.461 11.461 32.044) 35.910 5.025 ( -15.491 15.491 45.607) 50.596 6.979 ( -0.461 0.461 -6.404) 6.437 7.089 ( -4.240 4.240 -5.582) 8.192 7.571 ( 7.179 -7.179 -10.732) 14.773 7.856 ( 1.743 -1.743 -14.417) 14.626 8.304 ( 6.134 -6.134 -7.061) 11.186 8.529 ( -11.147 11.147 -8.268) 17.801 10.426 ( 1.612 -1.612 3.606) 4.266 10.462 ( 0.364 -0.364 3.641) 3.677 11.006 ( 7.940 -7.940 20.084) 23.010 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.592 ( -9.774 9.774 24.873) 28.455 3.730 ( -12.144 12.144 28.322) 33.122 5.844 ( -16.679 16.679 31.505) 39.357 6.870 ( 1.530 -1.530 -10.588) 10.807 7.102 ( -3.199 3.199 -6.821) 8.185 7.332 ( 4.401 -4.401 -6.888) 9.283 7.670 ( 1.511 -1.511 -11.369) 11.568 8.063 ( 7.404 -7.404 -7.485) 12.871 8.665 ( -10.253 10.253 -11.174) 18.306 10.416 ( 2.183 -2.183 2.446) 3.939 10.479 ( 1.006 -1.006 1.997) 2.452 10.980 ( 11.773 -11.773 15.317) 22.623 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.086 ( -10.415 10.415 21.602) 26.145 4.297 ( -10.937 10.937 24.041) 28.587 6.406 ( -10.510 10.510 6.463) 16.208 6.683 ( 3.176 -3.176 -11.711) 12.543 7.101 ( -3.548 3.548 -4.057) 6.453 7.266 ( -0.246 0.246 6.266) 6.276 7.531 ( 0.728 -0.728 -8.475) 8.537 7.815 ( 6.770 -6.770 -7.068) 11.900 8.728 ( -7.249 7.249 -13.291) 16.785 10.391 ( 2.297 -2.297 2.553) 4.131 10.464 ( 1.449 -1.449 0.533) 2.118 10.844 ( 12.602 -12.602 11.058) 20.974 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.545 ( -9.543 9.543 18.086) 22.566 4.730 ( -6.038 6.038 15.277) 17.502 6.442 ( 0.661 -0.661 -12.287) 12.323 6.502 ( 2.134 -2.134 -6.823) 7.460 7.167 ( -5.996 5.996 -5.886) 10.322 7.447 ( -0.630 0.630 -6.022) 6.088 7.480 ( -3.121 3.121 15.384) 16.005 7.621 ( 3.579 -3.579 -3.081) 5.926 8.698 ( -3.742 3.742 -12.590) 13.657 10.374 ( 2.134 -2.134 3.309) 4.478 10.430 ( 1.419 -1.419 -0.570) 2.087 10.690 ( 10.109 -10.109 8.443) 16.603 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.850 ( 3.908 -3.908 0.212) 5.531 4.881 ( -3.163 3.163 11.952) 12.762 6.249 ( 1.159 -1.159 -12.968) 13.071 6.494 ( -3.200 3.200 4.320) 6.257 7.223 ( -4.358 4.358 -5.742) 8.423 7.428 ( -2.620 2.620 -3.418) 5.041 7.476 ( 0.723 -0.723 -4.049) 4.176 7.706 ( 2.062 -2.062 8.201) 8.704 8.674 ( -4.463 4.463 -4.816) 7.939 10.368 ( 1.714 -1.714 3.309) 4.102 10.392 ( 0.855 -0.855 -1.235) 1.729 10.589 ( 6.505 -6.505 6.872) 11.482 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.599 ( 11.811 -11.811 -9.550) 19.240 4.881 ( 10.485 -10.485 1.724) 14.928 6.184 ( -6.552 6.552 -8.508) 12.580 6.703 ( -6.479 6.479 9.792) 13.410 7.220 ( -1.954 1.954 -7.397) 7.896 7.462 ( -1.289 1.289 -1.374) 2.283 7.494 ( -5.075 5.075 -0.251) 7.181 7.590 ( 10.268 -10.268 0.428) 14.527 8.803 ( -6.579 6.579 2.481) 9.630 10.367 ( 0.004 -0.004 -1.440) 1.440 10.380 ( 0.163 -0.163 3.311) 3.319 10.543 ( 3.838 -3.838 5.315) 7.596 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.161 ( 15.193 -15.193 -11.281) 24.268 4.504 ( 19.289 -19.289 -4.629) 27.669 6.267 ( -5.940 5.940 -8.827) 12.185 6.953 ( -6.010 6.010 7.838) 11.562 7.123 ( 6.152 -6.152 -5.739) 10.423 7.275 ( 7.912 -7.912 -1.126) 11.246 7.584 ( -5.258 5.258 1.090) 7.516 7.653 ( -7.365 7.365 3.031) 10.847 8.955 ( -3.518 3.518 1.944) 5.341 10.359 ( -0.606 0.606 -1.294) 1.552 10.444 ( -1.312 1.312 4.683) 5.037 10.531 ( 1.268 -1.268 3.316) 3.770 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.679 ( 16.690 -16.690 -9.085) 25.291 3.953 ( 23.029 -23.029 -6.170) 33.147 6.044 ( 17.601 -17.601 -11.439) 27.395 6.974 ( 0.747 -0.747 2.791) 2.984 7.141 ( -4.276 4.276 4.400) 7.479 7.205 ( -3.133 3.133 -6.240) 7.653 7.748 ( -7.140 7.140 2.328) 10.363 7.882 ( -8.525 8.525 4.480) 12.861 8.989 ( 1.242 -1.242 -0.411) 1.804 10.360 ( -0.458 0.458 -1.020) 1.209 10.482 ( 1.712 -1.712 2.807) 3.707 10.600 ( -2.889 2.889 3.916) 5.659 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.199 ( 18.538 -18.538 -5.160) 26.720 3.335 ( 25.432 -25.432 -5.077) 36.322 5.322 ( 33.691 -33.691 -7.300) 48.202 7.034 ( -0.990 0.990 0.659) 1.547 7.246 ( -1.797 1.797 1.776) 3.101 7.293 ( -10.516 10.516 -3.796) 15.349 7.950 ( -8.171 8.171 2.008) 11.729 8.124 ( -8.457 8.457 3.277) 12.401 8.903 ( 5.143 -5.143 -1.196) 7.371 10.350 ( 0.505 -0.505 -0.702) 1.002 10.460 ( 1.985 -1.985 0.914) 2.953 10.683 ( -0.326 0.326 2.628) 2.668 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 27.373 -27.373 0.000) 38.711 2.711 ( 21.806 -21.806 0.000) 30.838 4.417 ( 41.177 -41.177 0.000) 58.233 7.031 ( 0.553 -0.553 0.000) 0.782 7.262 ( 1.199 -1.199 0.000) 1.695 7.551 ( -12.520 12.520 0.000) 17.706 8.153 ( -8.456 8.456 0.000) 11.958 8.327 ( -7.451 7.451 0.000) 10.537 8.745 ( 7.610 -7.610 0.000) 10.762 10.321 ( 1.642 -1.642 0.000) 2.323 10.414 ( 2.505 -2.505 0.000) 3.542 10.662 ( 3.364 -3.364 0.000) 4.757 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 0.000 -0.000 37.019) 37.019 2.827 ( 0.000 -0.000 37.019) 37.019 4.662 ( 0.000 -0.000 51.973) 51.973 6.959 ( -0.000 0.000 -4.177) 4.177 6.959 ( -0.000 0.000 -4.177) 4.177 7.897 ( -0.000 0.000 -15.629) 15.629 7.897 ( -0.000 0.000 -15.629) 15.629 8.094 ( -0.000 0.000 -6.789) 6.789 8.456 ( -0.000 0.000 -8.009) 8.009 10.471 ( 0.000 -0.000 4.637) 4.637 10.471 ( 0.000 -0.000 4.637) 4.637 11.208 ( 0.000 -0.000 24.986) 24.986 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( -3.751 3.751 33.409) 33.827 3.301 ( -5.499 5.499 34.016) 34.894 5.286 ( -6.581 6.581 42.920) 43.918 6.893 ( -0.046 0.046 -7.956) 7.956 6.926 ( -2.841 2.841 -7.819) 8.791 7.612 ( 7.152 -7.152 -11.621) 15.406 7.722 ( 0.630 -0.630 -13.493) 13.522 8.147 ( -10.401 10.401 -12.066) 19.025 8.319 ( 2.958 -2.958 -9.603) 10.474 10.504 ( 1.226 -1.226 3.655) 4.046 10.514 ( 0.433 -0.433 3.503) 3.556 11.413 ( 5.659 -5.659 21.330) 22.782 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.737 ( -4.953 4.953 29.294) 30.120 3.830 ( -8.421 8.421 30.262) 32.521 5.887 ( -9.442 9.442 27.721) 30.769 6.774 ( 0.899 -0.899 -11.262) 11.334 6.907 ( -4.437 4.437 -9.744) 11.590 7.376 ( 4.473 -4.473 -4.656) 7.855 7.567 ( 0.695 -0.695 -10.876) 10.920 8.105 ( 5.010 -5.010 -10.251) 12.461 8.259 ( -11.536 11.536 -14.134) 21.585 10.502 ( 2.146 -2.146 3.143) 4.370 10.528 ( 1.147 -1.147 2.073) 2.633 11.429 ( 11.010 -11.010 15.234) 21.783 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.176 ( -5.892 5.892 26.261) 27.551 4.353 ( -8.999 8.999 25.648) 28.632 6.266 ( -6.899 6.899 3.521) 10.373 6.609 ( 1.832 -1.832 -11.240) 11.535 6.910 ( -5.083 5.083 -8.998) 11.517 7.359 ( -1.103 1.103 10.106) 10.226 7.443 ( 0.291 -0.291 -9.041) 9.051 7.862 ( 5.800 -5.800 -9.884) 12.844 8.348 ( -10.579 10.579 -15.225) 21.346 10.488 ( 2.457 -2.457 3.812) 5.159 10.509 ( 1.813 -1.813 0.720) 2.663 11.281 ( 13.901 -13.901 10.049) 22.078 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.600 ( -6.343 6.343 23.340) 25.004 4.781 ( -5.852 5.852 17.322) 19.197 6.300 ( -1.380 1.380 -11.024) 11.195 6.466 ( 1.125 -1.125 -5.918) 6.128 6.947 ( -6.528 6.528 -7.226) 11.724 7.352 ( -0.808 0.808 -7.635) 7.720 7.563 ( -0.679 0.679 6.274) 6.347 7.661 ( 1.273 -1.273 -0.211) 1.813 8.393 ( -8.391 8.391 -14.020) 18.368 10.465 ( 2.130 -2.130 -0.382) 3.036 10.481 ( 2.613 -2.613 4.940) 6.168 11.062 ( 13.383 -13.383 7.450) 20.340 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.948 ( 2.560 -2.560 3.702) 5.178 4.969 ( -4.009 4.009 18.688) 19.529 6.141 ( 2.001 -2.001 -13.077) 13.380 6.473 ( -2.953 2.953 4.512) 6.148 7.026 ( -6.479 6.479 -6.390) 11.171 7.314 ( -2.770 2.770 -5.882) 7.067 7.449 ( 2.030 -2.030 -6.148) 6.786 7.800 ( -1.292 1.292 5.236) 5.546 8.453 ( -8.278 8.278 -6.330) 13.309 10.409 ( 1.868 -1.868 -1.121) 2.870 10.472 ( 3.163 -3.163 4.766) 6.536 10.867 ( 10.449 -10.449 6.676) 16.215 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.772 ( 10.667 -10.667 -5.379) 16.016 5.130 ( 5.987 -5.987 9.191) 12.496 5.990 ( -1.826 1.826 -8.863) 9.231 6.670 ( -5.870 5.870 9.460) 12.586 7.068 ( -3.910 3.910 -7.574) 9.378 7.354 ( -5.483 5.483 -3.205) 8.390 7.391 ( -1.702 1.702 -2.961) 3.816 7.780 ( 4.932 -4.932 -0.620) 7.003 8.636 ( -9.590 9.590 0.991) 13.599 10.361 ( 1.011 -1.011 -1.374) 1.983 10.446 ( 2.743 -2.743 3.184) 5.018 10.738 ( 7.340 -7.340 5.760) 11.871 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.401 ( 14.784 -14.784 -6.789) 21.983 4.894 ( 17.188 -17.188 -0.300) 24.309 6.038 ( -6.943 6.943 -4.007) 10.605 6.900 ( -5.695 5.695 6.606) 10.416 7.046 ( -1.953 1.953 -6.666) 7.216 7.450 ( -3.978 3.978 0.130) 5.628 7.494 ( -8.171 8.171 0.144) 11.557 7.582 ( 10.933 -10.933 -0.825) 15.484 8.859 ( -7.338 7.338 2.012) 10.571 10.336 ( -0.063 0.063 -1.128) 1.132 10.447 ( -0.623 0.623 2.259) 2.425 10.652 ( 5.225 -5.225 3.715) 8.271 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.979 ( 16.316 -16.316 -4.281) 23.468 4.423 ( 21.949 -21.949 -2.086) 31.110 6.119 ( -1.637 1.637 -3.551) 4.239 7.023 ( -0.725 0.725 -2.512) 2.713 7.073 ( -5.014 5.014 2.629) 7.563 7.261 ( 12.844 -12.844 -0.222) 18.165 7.602 ( -6.883 6.883 0.422) 9.744 7.709 ( -9.443 9.443 1.494) 13.438 8.984 ( -2.196 2.196 0.607) 3.165 10.336 ( -0.693 0.693 -0.588) 1.143 10.530 ( -3.649 3.649 2.342) 5.667 10.582 ( 3.046 -3.046 1.033) 4.430 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.573 ( 17.083 -17.083 0.000) 24.160 3.878 ( 24.366 -24.366 0.000) 34.458 5.911 ( 19.230 -19.230 0.000) 27.195 7.032 ( -0.629 0.629 0.000) 0.889 7.102 ( -1.373 1.373 0.000) 1.942 7.190 ( -3.886 3.886 0.000) 5.495 7.776 ( -7.906 7.906 0.000) 11.180 7.936 ( -9.394 9.394 0.000) 13.286 8.983 ( 2.156 -2.156 0.000) 3.049 10.347 ( -0.420 0.420 0.000) 0.594 10.516 ( 2.541 -2.541 0.000) 3.594 10.647 ( -3.859 3.859 0.000) 5.458 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.623 ( 0.000 -0.000 32.829) 32.829 3.623 ( 0.000 -0.000 32.829) 32.829 5.665 ( 0.000 -0.000 35.044) 35.044 6.789 ( -0.000 0.000 -10.511) 10.511 6.789 ( -0.000 0.000 -10.511) 10.511 7.584 ( -0.000 0.000 -11.710) 11.710 7.584 ( -0.000 0.000 -11.710) 11.710 7.863 ( -0.000 0.000 -10.922) 10.922 8.233 ( -0.000 0.000 -11.387) 11.387 10.556 ( 0.000 -0.000 2.762) 2.762 10.556 ( 0.000 -0.000 2.762) 2.762 11.700 ( 0.000 -0.000 16.506) 16.506 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.005 ( -1.867 1.867 30.015) 30.131 4.031 ( -4.112 4.112 29.881) 30.441 6.024 ( -2.664 2.664 19.123) 19.491 6.655 ( 0.368 -0.368 -11.959) 11.970 6.699 ( -3.283 3.283 -11.068) 12.002 7.412 ( 2.919 -2.919 -5.422) 6.815 7.457 ( 0.199 -0.199 -10.367) 10.371 7.875 ( -8.278 8.278 -8.940) 14.730 8.068 ( 2.555 -2.555 -12.174) 12.698 10.570 ( 0.992 -0.992 2.197) 2.606 10.573 ( 0.788 -0.788 1.727) 2.055 11.776 ( 6.286 -6.286 9.670) 13.135 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.388 ( -3.094 3.094 27.541) 27.887 4.470 ( -6.258 6.258 25.442) 26.938 6.171 ( -2.232 2.232 -1.999) 3.736 6.513 ( 0.596 -0.596 -10.281) 10.316 6.686 ( -5.216 5.216 -9.591) 12.099 7.339 ( 0.006 -0.006 -9.871) 9.871 7.409 ( -3.164 3.164 4.200) 6.137 7.852 ( 4.125 -4.125 -11.714) 13.086 7.983 ( -8.218 8.218 -5.736) 12.961 10.558 ( 1.667 -1.667 0.717) 2.464 10.571 ( 1.265 -1.265 2.899) 3.406 11.653 ( 10.802 -10.802 4.268) 15.861 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.770 ( -3.834 3.834 25.380) 25.953 4.857 ( -5.024 5.024 17.624) 19.003 6.137 ( -1.864 1.864 -10.521) 10.846 6.419 ( -0.234 0.234 -4.106) 4.119 6.713 ( -6.368 6.368 -7.835) 11.936 7.236 ( -0.832 0.832 -9.532) 9.604 7.564 ( -4.863 4.863 -0.751) 6.918 7.635 ( 2.051 -2.051 -9.678) 10.103 8.112 ( -5.934 5.934 0.163) 8.393 10.515 ( 2.385 -2.385 -0.120) 3.376 10.584 ( 1.370 -1.370 4.432) 4.837 11.419 ( 12.259 -12.259 2.219) 17.478 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.045 ( 1.043 -1.043 5.862) 6.045 5.124 ( -3.075 3.075 21.925) 22.352 6.029 ( 0.283 -0.283 -11.478) 11.485 6.463 ( -3.075 3.075 5.699) 7.169 6.798 ( -7.235 7.235 -5.709) 11.717 7.169 ( -2.642 2.642 -8.728) 9.494 7.432 ( 3.123 -3.123 -7.059) 8.327 7.696 ( -7.522 7.522 -8.270) 13.475 8.261 ( -5.137 5.137 3.974) 8.281 10.451 ( 2.657 -2.657 -0.702) 3.823 10.597 ( 2.470 -2.470 4.883) 6.004 11.176 ( 11.124 -11.124 2.826) 15.983 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.950 ( 8.348 -8.348 -1.786) 11.941 5.363 ( 2.359 -2.359 14.929) 15.298 5.883 ( 0.830 -0.830 -9.102) 9.177 6.657 ( -4.843 4.843 9.834) 11.984 6.880 ( -5.476 5.476 -6.034) 9.818 7.172 ( -5.633 5.633 -6.594) 10.342 7.331 ( 0.023 -0.023 -3.744) 3.745 7.756 ( -4.662 4.662 -5.674) 8.699 8.442 ( -7.607 7.607 2.797) 11.116 10.385 ( 2.222 -2.222 -0.893) 3.266 10.568 ( 4.180 -4.180 3.248) 6.745 10.984 ( 9.049 -9.049 3.459) 13.256 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.670 ( 13.225 -13.225 -2.681) 18.894 5.267 ( 14.066 -14.066 2.733) 20.079 5.872 ( -4.931 4.931 -1.836) 7.211 6.852 ( -4.304 4.304 5.096) 7.938 6.919 ( -3.593 3.593 -4.217) 6.603 7.288 ( -8.813 8.813 -2.077) 12.635 7.348 ( -3.551 3.551 -0.880) 5.098 7.745 ( 3.034 -3.034 -1.302) 4.483 8.671 ( -9.987 9.987 1.164) 14.172 10.337 ( 1.128 -1.128 -0.606) 1.707 10.499 ( 3.426 -3.426 1.261) 5.007 10.832 ( 7.342 -7.342 2.204) 10.615 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.320 ( 15.594 -15.594 0.000) 22.053 4.886 ( 19.357 -19.357 0.000) 27.375 5.996 ( -6.104 6.104 0.000) 8.633 6.963 ( -2.485 2.485 0.000) 3.515 6.978 ( -4.664 4.664 0.000) 6.596 7.455 ( -5.865 5.865 0.000) 8.294 7.496 ( -9.753 9.753 0.000) 13.793 7.569 ( 11.627 -11.627 0.000) 16.442 8.883 ( -7.209 7.209 0.000) 10.196 10.322 ( -0.083 0.083 0.000) 0.117 10.474 ( -0.978 0.978 0.000) 1.383 10.696 ( 5.681 -5.681 0.000) 8.034 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.314 ( 0.000 -0.000 27.577) 27.577 4.314 ( 0.000 -0.000 27.577) 27.577 6.151 ( 0.000 -0.000 5.466) 5.466 6.524 ( -0.000 0.000 -11.417) 11.417 6.524 ( -0.000 0.000 -11.417) 11.417 7.340 ( -0.000 0.000 -10.558) 10.558 7.340 ( -0.000 0.000 -10.558) 10.558 7.771 ( 0.000 -0.000 6.565) 6.565 7.954 ( -0.000 0.000 -12.665) 12.665 10.598 ( 0.000 -0.000 1.116) 1.116 10.598 ( 0.000 -0.000 1.116) 1.116 11.917 ( 0.000 -0.000 2.460) 2.460 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.631 ( -1.975 1.975 24.507) 24.666 4.643 ( -3.034 3.034 23.355) 23.746 6.110 ( 1.235 -1.235 -7.747) 7.941 6.409 ( -0.192 0.192 -8.304) 8.309 6.464 ( -4.314 4.314 -9.101) 10.957 7.217 ( -0.150 0.150 -11.174) 11.176 7.267 ( -4.416 4.416 -10.027) 11.813 7.788 ( 2.109 -2.109 -11.715) 12.088 7.931 ( -2.043 2.043 14.485) 14.771 10.597 ( 0.989 -0.989 0.500) 1.485 10.608 ( 0.033 -0.033 1.208) 1.209 11.847 ( 5.360 -5.360 -2.839) 8.094 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.951 ( -3.480 3.480 15.954) 16.696 4.962 ( -3.775 3.775 21.893) 22.534 5.991 ( -0.465 0.465 -10.237) 10.258 6.366 ( -1.464 1.464 -1.496) 2.554 6.489 ( -5.734 5.734 -6.299) 10.268 7.097 ( -0.782 0.782 -11.532) 11.585 7.289 ( -8.239 8.239 -12.895) 17.380 7.603 ( 3.390 -3.390 -9.426) 10.575 8.142 ( -1.060 1.060 14.553) 14.630 10.565 ( 1.980 -1.980 0.011) 2.801 10.634 ( -0.466 0.466 2.596) 2.679 11.644 ( 8.229 -8.229 -4.065) 12.327 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.124 ( -0.110 0.110 6.168) 6.170 5.287 ( -4.085 4.085 18.642) 19.516 5.902 ( -0.882 0.882 -8.740) 8.828 6.460 ( -3.799 3.799 7.464) 9.196 6.583 ( -6.749 6.749 -3.070) 10.026 6.998 ( -2.143 2.143 -11.471) 11.865 7.342 ( -10.154 10.154 -13.748) 19.880 7.432 ( 3.471 -3.471 -6.169) 7.883 8.291 ( -0.241 0.241 9.139) 9.145 10.509 ( 2.752 -2.752 -0.301) 3.904 10.678 ( 0.159 -0.159 3.471) 3.478 11.411 ( 8.785 -8.785 -1.893) 12.567 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.099 ( 5.158 -5.158 0.362) 7.304 5.549 ( -1.928 1.928 14.083) 14.345 5.806 ( 1.340 -1.340 -8.244) 8.459 6.674 ( -4.194 4.194 11.167) 12.644 6.697 ( -5.820 5.820 -2.707) 8.664 6.949 ( -5.266 5.266 -10.465) 12.844 7.316 ( 1.948 -1.948 -2.708) 3.862 7.471 ( -11.850 11.850 -7.088) 18.196 8.379 ( -1.808 1.808 3.507) 4.340 10.439 ( 2.966 -2.966 -0.338) 4.208 10.682 ( 2.612 -2.612 2.127) 4.263 11.208 ( 8.464 -8.464 0.386) 11.976 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.923 ( 9.928 -9.928 0.000) 14.040 5.570 ( 9.946 -9.946 0.000) 14.065 5.756 ( -4.268 4.268 0.000) 6.035 6.797 ( -4.775 4.775 0.000) 6.752 6.814 ( -2.328 2.328 0.000) 3.292 7.059 ( -9.340 9.340 0.000) 13.209 7.289 ( -0.908 0.908 0.000) 1.284 7.676 ( -7.732 7.732 0.000) 10.934 8.483 ( -6.260 6.260 0.000) 8.853 10.374 ( 2.362 -2.362 0.000) 3.340 10.607 ( 4.664 -4.664 0.000) 6.597 11.023 ( 8.191 -8.191 0.000) 11.584 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.854 ( 0.000 -0.000 19.129) 19.129 4.854 ( 0.000 -0.000 19.129) 19.129 6.012 ( -0.000 0.000 -12.450) 12.450 6.330 ( -0.000 0.000 -4.473) 4.473 6.330 ( -0.000 0.000 -4.473) 4.473 7.081 ( -0.000 0.000 -12.284) 12.284 7.081 ( -0.000 0.000 -12.284) 12.284 7.686 ( -0.000 0.000 -10.214) 10.214 8.122 ( 0.000 -0.000 19.850) 19.850 10.612 ( 0.000 -0.000 0.226) 0.226 10.612 ( 0.000 -0.000 0.226) 0.226 11.843 ( -0.000 0.000 -7.585) 7.585 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.056 ( -1.524 1.524 12.146) 12.335 5.080 ( -3.490 3.490 13.835) 14.689 5.872 ( -0.079 0.079 -10.107) 10.108 6.328 ( -1.679 1.679 1.656) 2.895 6.345 ( -3.062 3.062 -0.229) 4.336 6.945 ( -0.476 0.476 -12.284) 12.302 6.990 ( -4.393 4.393 -12.826) 14.251 7.564 ( 1.708 -1.708 -7.325) 7.713 8.326 ( 0.937 -0.937 15.897) 15.953 10.601 ( 1.092 -1.092 0.019) 1.544 10.629 ( -1.261 1.261 0.718) 1.922 11.707 ( 3.586 -3.586 -7.517) 9.068 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.177 ( -0.597 0.597 4.317) 4.399 5.323 ( -6.295 6.295 8.478) 12.294 5.803 ( -1.089 1.089 -4.883) 5.121 6.445 ( -4.471 4.471 1.761) 6.563 6.452 ( -4.562 4.562 7.248) 9.703 6.829 ( -0.918 0.918 -10.635) 10.714 6.992 ( -7.725 7.725 -10.106) 14.883 7.449 ( 2.837 -2.837 -3.647) 5.422 8.417 ( 2.463 -2.463 7.200) 7.998 10.564 ( 2.138 -2.138 -0.077) 3.024 10.682 ( -1.947 1.947 1.346) 3.065 11.537 ( 5.429 -5.429 -3.533) 8.452 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.184 ( 1.939 -1.939 0.000) 2.742 5.528 ( -6.464 6.464 0.000) 9.141 5.787 ( 0.518 -0.518 0.000) 0.732 6.562 ( -4.970 4.970 0.000) 7.029 6.664 ( -7.697 7.697 0.000) 10.885 6.760 ( -0.368 0.368 0.000) 0.521 7.148 ( -11.371 11.371 0.000) 16.080 7.359 ( 3.057 -3.057 0.000) 4.324 8.404 ( 1.548 -1.548 0.000) 2.189 10.505 ( 2.885 -2.885 0.000) 4.079 10.721 ( -0.262 0.262 0.000) 0.371 11.381 ( 6.861 -6.861 0.000) 9.703 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.147 ( 0.000 -0.000 6.265) 6.265 5.147 ( 0.000 -0.000 6.265) 6.265 5.769 ( -0.000 0.000 -6.488) 6.488 6.339 ( 0.000 -0.000 3.792) 3.792 6.339 ( 0.000 -0.000 3.792) 3.792 6.811 ( -0.000 0.000 -9.458) 9.458 6.811 ( -0.000 0.000 -9.458) 9.458 7.518 ( -0.000 0.000 -3.954) 3.954 8.496 ( 0.000 -0.000 10.059) 10.059 10.614 ( -0.000 0.000 -0.004) 0.004 10.614 ( -0.000 0.000 -0.004) 0.004 11.665 ( -0.000 0.000 -5.563) 5.563 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.190 ( -0.577 0.577 0.000) 0.816 5.236 ( -4.509 4.509 0.000) 6.377 5.745 ( -1.112 1.112 0.000) 1.573 6.392 ( -2.114 2.114 0.000) 2.990 6.404 ( -3.179 3.179 0.000) 4.495 6.752 ( -0.102 0.102 0.000) 0.145 6.795 ( -3.912 3.912 0.000) 5.533 7.478 ( 1.553 -1.553 0.000) 2.197 8.525 ( 2.424 -2.424 0.000) 3.428 10.601 ( 1.126 -1.126 0.000) 1.592 10.639 ( -1.995 1.995 0.000) 2.821 11.603 ( 2.588 -2.588 0.000) 3.660 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 0.000 18.158 35.772) 40.117 2.225 ( 0.000 20.229 31.697) 37.602 3.620 ( 0.000 25.581 57.727) 63.141 7.010 ( 0.000 0.935 0.142) 0.945 7.126 ( 0.000 8.643 -1.944) 8.859 7.858 ( -0.000 -13.492 -5.035) 14.401 8.249 ( -0.000 -1.513 -14.645) 14.723 8.490 ( 0.000 12.638 -1.874) 12.776 8.512 ( -0.000 -7.013 -4.160) 8.154 10.328 ( 0.000 -1.528 5.717) 5.917 10.368 ( 0.000 1.450 4.659) 4.880 10.649 ( 0.000 -1.145 15.185) 15.228 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -5.796 16.912 27.287) 32.622 2.816 ( -7.389 18.924 31.000) 37.064 4.588 ( -9.019 28.004 47.775) 56.107 7.028 ( -1.580 0.925 -1.978) 2.695 7.176 ( -0.721 5.982 -5.196) 7.956 7.599 ( 0.382 -13.903 -9.365) 16.767 8.045 ( 2.920 -1.509 -14.617) 14.982 8.343 ( 3.606 -9.180 -5.343) 11.217 8.657 ( -3.941 14.078 -2.386) 14.812 10.368 ( -0.208 -1.796 4.118) 4.497 10.427 ( 0.437 0.950 3.714) 3.859 10.771 ( 2.810 -5.839 14.943) 16.288 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.338 ( -9.227 13.560 22.787) 28.077 3.467 ( -8.905 19.031 27.846) 34.884 5.509 ( -13.784 25.261 36.084) 46.154 6.986 ( 1.602 -0.308 -6.871) 7.062 7.167 ( -1.490 1.702 -5.789) 6.215 7.365 ( -0.748 -9.496 -7.642) 12.212 7.831 ( 3.668 -1.311 -13.005) 13.576 8.112 ( 5.597 -10.244 -5.977) 13.114 8.813 ( -4.531 12.151 -5.724) 14.176 10.381 ( 0.126 -1.852 1.577) 2.436 10.462 ( 1.241 0.370 2.761) 3.050 10.780 ( 6.002 -10.693 12.109) 17.233 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.847 ( -11.696 12.479 20.000) 26.316 4.074 ( -8.212 17.680 24.496) 31.306 6.222 ( -15.589 12.366 15.618) 25.295 6.868 ( 4.744 3.612 -6.838) 9.073 7.110 ( 2.036 -2.793 -0.834) 3.556 7.253 ( -3.352 -1.661 -4.250) 5.662 7.647 ( 2.635 -1.167 -10.194) 10.593 7.863 ( 5.527 -9.769 -5.901) 12.681 8.890 ( -2.871 7.996 -8.938) 12.332 10.364 ( 0.389 -1.591 -0.180) 1.647 10.472 ( 2.484 0.276 2.163) 3.305 10.684 ( 7.175 -12.774 9.095) 17.244 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.335 ( -12.192 11.301 17.120) 23.862 4.587 ( -5.058 13.922 18.781) 23.919 6.375 ( -9.201 -8.678 -8.338) 15.150 6.761 ( 9.512 3.104 -10.434) 14.456 7.194 ( -7.317 4.474 0.153) 8.578 7.323 ( -0.594 6.066 14.233) 15.483 7.519 ( 0.593 -0.571 -6.858) 6.908 7.649 ( 3.302 -7.390 -4.794) 9.407 8.850 ( 0.045 2.401 -10.899) 11.160 10.339 ( 0.408 -1.130 -0.335) 1.247 10.466 ( 3.905 0.778 2.277) 4.586 10.566 ( 5.563 -10.204 6.998) 13.567 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.730 ( -7.564 6.495 11.681) 15.357 4.865 ( 3.051 4.575 6.480) 8.499 6.284 ( -8.099 -5.395 -6.368) 11.630 6.553 ( 7.571 -0.212 -6.792) 10.174 7.258 ( -5.729 1.434 -4.663) 7.525 7.457 ( -2.283 0.361 -3.590) 4.270 7.500 ( -0.027 -2.707 -2.901) 3.968 7.622 ( 1.401 4.441 11.577) 12.479 8.737 ( -0.638 -0.638 -7.989) 8.040 10.325 ( 0.349 -0.437 0.217) 0.600 10.457 ( 4.782 0.856 3.497) 5.986 10.499 ( 3.687 -4.114 4.876) 7.369 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 0.000 10.100 32.200) 33.747 2.973 ( 0.000 12.372 34.836) 36.968 4.846 ( 0.000 16.008 48.618) 51.185 6.977 ( -0.000 1.496 -3.664) 3.958 7.027 ( -0.000 4.952 -7.005) 8.579 7.651 ( -0.000 -13.392 -10.991) 17.324 7.897 ( -0.000 -0.108 -15.305) 15.305 8.376 ( 0.000 16.505 -9.083) 18.839 8.381 ( -0.000 -6.454 -7.551) 9.933 10.443 ( 0.000 -2.309 4.154) 4.752 10.471 ( 0.000 0.061 4.189) 4.190 11.102 ( 0.000 -8.790 22.408) 24.070 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( -3.852 8.620 28.236) 29.773 3.535 ( -4.641 14.595 31.218) 34.773 5.568 ( -6.483 17.164 36.249) 40.628 6.916 ( 2.707 1.503 -8.532) 9.076 7.004 ( -4.548 3.344 -8.662) 10.339 7.404 ( 1.564 -9.046 -6.852) 11.455 7.719 ( 1.986 -0.121 -13.191) 13.340 8.184 ( 2.931 -8.305 -8.674) 12.361 8.478 ( -5.095 16.424 -12.364) 21.180 10.445 ( 0.505 -3.530 2.699) 4.472 10.508 ( 0.999 -0.025 3.284) 3.433 11.174 ( 4.623 -14.517 18.070) 23.635 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.886 ( -6.508 7.967 25.241) 27.257 4.102 ( -6.068 14.998 27.346) 31.773 6.127 ( -10.298 8.695 14.227) 19.597 6.791 ( 4.582 3.495 -8.836) 10.549 7.003 ( -4.883 3.596 -8.176) 10.179 7.287 ( 1.358 -2.312 3.103) 4.100 7.559 ( 1.614 -0.351 -10.513) 10.642 7.942 ( 4.123 -8.968 -8.906) 13.294 8.565 ( -6.137 14.046 -14.735) 21.262 10.419 ( 0.525 -4.268 1.938) 4.717 10.523 ( 2.682 0.529 2.652) 3.809 11.089 ( 8.036 -17.878 13.045) 23.545 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.333 ( -8.182 7.907 22.468) 25.185 4.610 ( -4.444 13.010 21.639) 25.637 6.269 ( -9.070 -5.948 -6.655) 12.726 6.686 ( 7.813 6.278 -9.653) 13.915 7.020 ( -6.178 4.450 -6.870) 10.255 7.423 ( -0.648 2.299 5.845) 6.314 7.450 ( -0.224 3.091 2.250) 3.830 7.703 ( 3.258 -7.727 -7.586) 11.308 8.589 ( -5.163 9.599 -16.013) 19.370 10.388 ( 0.177 -4.267 1.967) 4.702 10.523 ( 4.762 1.858 2.619) 5.744 10.915 ( 8.773 -17.107 9.747) 21.555 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.739 ( -7.284 5.675 17.764) 20.020 4.931 ( 2.543 6.482 10.647) 12.722 6.189 ( -6.717 -6.368 -7.529) 11.931 6.542 ( 7.195 3.209 -6.563) 10.253 7.082 ( -7.336 4.628 -6.094) 10.601 7.370 ( -2.355 0.671 -5.932) 6.418 7.500 ( 1.212 -4.458 -5.769) 7.391 7.720 ( -0.425 4.406 12.438) 13.203 8.556 ( -5.484 5.007 -13.148) 15.101 10.363 ( 0.327 -3.332 1.794) 3.798 10.520 ( 6.722 3.620 2.875) 8.158 10.751 ( 7.244 -12.783 8.252) 16.852 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.857 ( 9.669 -4.638 -2.737) 11.067 5.024 ( 3.002 -0.780 10.462) 10.912 6.102 ( -1.898 0.561 -9.593) 9.795 6.552 ( -4.475 2.274 6.385) 8.121 7.124 ( -6.012 1.435 -6.932) 9.288 7.372 ( -4.780 1.539 -3.911) 6.365 7.422 ( -2.218 0.777 -3.077) 3.872 7.798 ( 6.513 -1.844 3.149) 7.466 8.587 ( -11.050 2.573 -4.259) 12.118 10.343 ( 0.927 -1.706 1.010) 2.188 10.523 ( 8.036 6.485 2.855) 10.714 10.652 ( 5.365 -7.864 7.143) 11.902 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.535 ( 17.363 -9.795 -8.236) 21.570 4.910 ( 15.297 -12.441 0.833) 19.735 6.102 ( -6.581 7.240 -6.732) 11.877 6.757 ( -9.660 0.798 8.687) 13.016 7.095 ( -4.646 -1.497 -7.669) 9.091 7.416 ( -6.310 1.206 -1.119) 6.521 7.508 ( -4.978 6.427 0.590) 8.150 7.628 ( 13.370 -7.155 -0.548) 15.174 8.731 ( -14.841 -1.665 -0.074) 14.934 10.331 ( 0.625 0.194 0.178) 0.678 10.562 ( 8.463 9.779 3.796) 13.478 10.603 ( 4.350 -2.695 4.929) 7.105 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.103 ( 20.470 -11.275 -7.488) 24.541 4.485 ( 23.030 -18.048 -3.605) 29.481 6.178 ( -3.811 3.741 -6.898) 8.724 6.928 ( -7.970 -4.875 4.742) 10.478 7.053 ( -4.365 -0.700 -4.583) 6.368 7.321 ( 14.991 -6.745 0.234) 16.441 7.537 ( -9.434 1.779 0.837) 9.637 7.716 ( -7.300 10.377 2.378) 12.909 8.837 ( -13.583 -8.212 -0.827) 15.894 10.341 ( -0.090 1.900 -0.069) 1.903 10.556 ( 4.015 -2.284 3.327) 5.693 10.679 ( 8.423 16.042 3.883) 18.530 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( 22.181 -11.807 -4.322) 25.496 3.937 ( 26.931 -20.125 -3.354) 33.787 5.971 ( 19.254 -14.900 -5.835) 25.036 6.960 ( -4.808 -3.214 3.930) 6.992 7.063 ( -6.603 -2.029 -4.630) 8.316 7.239 ( 0.363 5.435 0.797) 5.505 7.698 ( -12.003 2.103 1.409) 12.267 7.955 ( -7.615 11.212 2.268) 13.741 8.835 ( -10.453 -13.270 -1.456) 16.955 10.367 ( 0.592 2.730 -0.006) 2.794 10.520 ( 3.279 -1.314 1.301) 3.764 10.805 ( 10.305 16.323 2.915) 19.522 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 24.110 -13.439 -0.000) 27.602 3.358 ( 29.850 -20.676 -0.000) 36.311 5.349 ( 37.968 -26.318 -0.000) 46.198 7.016 ( -2.365 -1.594 0.000) 2.852 7.120 ( -11.627 -1.993 0.000) 11.796 7.362 ( -4.751 11.178 -0.000) 12.146 7.879 ( -13.755 1.974 0.000) 13.896 8.179 ( -6.830 10.709 -0.000) 12.702 8.757 ( -6.739 -15.483 0.000) 16.886 10.381 ( 2.504 2.611 -0.000) 3.618 10.479 ( 3.204 -0.835 -0.000) 3.311 10.852 ( 13.306 11.813 -0.000) 17.793 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.676 ( 0.000 4.374 30.796) 31.105 3.733 ( 0.000 9.410 31.745) 33.110 5.773 ( 0.000 8.845 30.848) 32.092 6.813 ( -0.000 1.925 -10.963) 11.130 6.824 ( -0.000 2.894 -9.643) 10.068 7.435 ( -0.000 -7.855 -6.755) 10.360 7.587 ( -0.000 0.131 -11.773) 11.774 8.102 ( 0.000 15.710 -13.490) 20.707 8.169 ( -0.000 -5.564 -10.908) 12.245 10.518 ( -0.000 -3.183 2.487) 4.040 10.553 ( 0.000 -0.150 2.955) 2.959 11.558 ( 0.000 -12.084 15.878) 19.953 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.075 ( -2.532 4.300 28.143) 28.582 4.216 ( -2.932 11.673 28.282) 30.736 6.106 ( -4.536 3.026 8.315) 9.944 6.693 ( 4.223 3.987 -9.770) 11.366 6.797 ( -4.690 5.008 -9.381) 11.622 7.358 ( 0.321 -0.322 4.603) 4.625 7.456 ( 0.708 -0.035 -10.269) 10.293 7.955 ( 2.183 -7.067 -11.144) 13.375 8.156 ( -5.097 14.735 -14.038) 20.980 10.497 ( 0.082 -4.425 1.944) 4.834 10.576 ( 1.831 0.518 2.688) 3.293 11.506 ( 5.257 -16.773 10.013) 20.230 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.472 ( -4.394 4.424 25.694) 26.440 4.683 ( -2.773 11.670 22.987) 25.928 6.155 ( -7.016 -3.798 -6.694) 10.415 6.586 ( 6.001 6.111 -9.067) 12.473 6.809 ( -5.293 5.481 -8.537) 11.443 7.340 ( -0.129 -0.037 -9.252) 9.253 7.522 ( -1.571 6.528 12.178) 13.907 7.722 ( 2.476 -6.944 -9.791) 12.256 8.214 ( -6.441 11.069 -13.549) 18.643 10.466 ( 0.093 -4.695 2.024) 5.113 10.588 ( 3.889 1.715 3.162) 5.297 11.316 ( 8.254 -17.903 6.469) 20.748 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.843 ( -5.000 3.102 20.883) 21.696 5.019 ( 2.482 7.939 14.182) 16.441 6.093 ( -5.775 -4.238 -7.869) 10.641 6.501 ( 4.893 4.995 -4.106) 8.109 6.864 ( -7.054 6.353 -6.391) 11.444 7.256 ( -2.135 0.777 -8.190) 8.500 7.498 ( 2.030 -5.575 -7.821) 9.817 7.759 ( -2.012 7.352 5.030) 9.133 8.256 ( -8.106 6.000 -9.266) 13.696 10.434 ( 1.108 -3.576 1.810) 4.158 10.599 ( 5.822 2.503 3.915) 7.449 11.093 ( 8.653 -15.379 5.669) 18.534 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.990 ( 7.026 -2.993 1.572) 7.797 5.199 ( 2.321 1.833 16.039) 16.309 5.995 ( 0.221 -1.417 -9.399) 9.507 6.551 ( -2.936 3.375 6.663) 8.026 6.940 ( -6.618 4.497 -6.264) 10.161 7.231 ( -5.084 2.685 -6.382) 8.590 7.367 ( -0.695 -2.113 -5.093) 5.558 7.846 ( 1.143 4.847 -2.339) 5.502 8.357 ( -13.284 2.492 -2.600) 13.764 10.400 ( 2.712 -1.679 1.232) 3.419 10.595 ( 7.939 3.250 3.343) 9.207 10.914 ( 7.601 -11.085 5.743) 14.616 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.759 ( 16.081 -8.063 -4.154) 18.463 5.230 ( 11.507 -9.355 6.515) 16.198 5.917 ( -2.761 3.934 -5.474) 7.284 6.738 ( -7.443 1.548 7.926) 10.983 6.960 ( -5.055 0.973 -6.638) 8.400 7.290 ( -7.890 3.555 -3.004) 9.160 7.368 ( -4.351 4.568 -1.698) 6.533 7.800 ( 7.115 -1.211 -1.591) 7.390 8.542 ( -18.403 0.076 -0.441) 18.409 10.362 ( 3.327 -0.574 0.597) 3.429 10.583 ( 9.238 7.568 2.086) 12.123 10.790 ( 6.558 -7.503 4.535) 10.949 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.398 ( 20.106 -10.381 -3.298) 22.867 4.912 ( 20.538 -16.597 -0.251) 26.407 6.001 ( -6.637 5.821 -2.122) 9.080 6.902 ( -8.410 -0.539 3.543) 9.142 6.955 ( -5.095 -0.432 -3.736) 6.333 7.405 ( -8.915 2.653 -0.058) 9.302 7.522 ( -7.464 9.905 0.447) 12.411 7.612 ( 14.097 -7.859 -0.578) 16.150 8.729 ( -18.446 -5.087 -0.112) 19.135 10.334 ( 1.927 0.681 0.060) 2.045 10.624 ( 9.100 14.530 1.482) 17.208 10.688 ( 5.611 -4.956 2.095) 7.774 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.015 ( 21.640 -11.088 -0.000) 24.315 4.441 ( 24.574 -19.331 -0.000) 31.266 6.095 ( -1.902 1.321 0.000) 2.316 6.971 ( -4.796 -1.635 0.000) 5.067 7.007 ( -7.806 -3.506 0.000) 8.557 7.325 ( 15.217 -6.661 -0.000) 16.611 7.549 ( -10.508 2.696 0.000) 10.848 7.745 ( -8.416 11.369 -0.000) 14.145 8.825 ( -14.728 -10.776 0.000) 18.249 10.340 ( 0.320 2.318 -0.000) 2.340 10.596 ( 4.415 -2.983 -0.000) 5.328 10.726 ( 8.930 18.410 -0.000) 20.462 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.343 ( 0.000 2.450 27.329) 27.438 4.406 ( 0.000 7.880 27.080) 28.203 6.129 ( -0.000 -1.914 0.295) 1.936 6.577 ( -0.000 4.410 -10.802) 11.668 6.579 ( -0.000 4.480 -9.458) 10.465 7.342 ( -0.000 0.123 -10.481) 10.481 7.373 ( 0.000 3.350 -1.488) 3.666 7.882 ( 0.000 9.011 -1.017) 9.069 7.900 ( -0.000 -4.629 -12.183) 13.033 10.560 ( -0.000 -3.199 1.381) 3.485 10.605 ( 0.000 0.668 1.708) 1.833 11.780 ( -0.000 -11.720 3.435) 12.213 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.683 ( -2.510 2.936 24.314) 24.619 4.802 ( -0.740 9.871 22.658) 24.726 6.054 ( -3.016 -3.406 -7.768) 9.002 6.482 ( 4.235 5.539 -7.748) 10.424 6.585 ( -4.926 6.057 -8.724) 11.707 7.223 ( -0.246 0.261 -10.724) 10.730 7.449 ( -3.145 10.824 -5.006) 12.333 7.697 ( 1.656 -5.758 -10.922) 12.458 8.013 ( -2.385 4.687 6.353) 8.247 10.536 ( 0.227 -3.633 1.561) 3.961 10.632 ( 1.563 1.873 2.223) 3.300 11.616 ( 4.612 -14.313 0.075) 15.038 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.995 ( -3.154 1.990 17.320) 17.717 5.133 ( 1.991 8.771 17.726) 19.878 5.978 ( -3.916 -1.492 -7.725) 8.789 6.453 ( 2.032 5.463 -0.598) 5.859 6.641 ( -6.025 7.252 -5.513) 10.922 7.118 ( -1.684 0.894 -10.530) 10.702 7.494 ( 2.029 -5.389 -8.087) 9.928 7.539 ( -5.542 12.521 -12.674) 18.658 8.157 ( -3.460 -0.304 7.910) 8.639 10.506 ( 1.863 -2.715 1.477) 3.609 10.665 ( 2.745 2.405 3.395) 4.985 11.387 ( 6.783 -13.667 0.267) 15.260 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.113 ( 5.081 -1.016 3.448) 6.223 5.388 ( 1.384 3.838 17.649) 18.114 5.908 ( 0.073 -0.254 -8.136) 8.140 6.562 ( -2.558 4.279 8.422) 9.787 6.743 ( -6.005 6.592 -4.049) 9.793 7.054 ( -4.377 2.756 -9.565) 10.874 7.342 ( 0.712 -4.001 -5.144) 6.555 7.612 ( -7.350 12.858 -11.757) 18.910 8.264 ( -6.783 -3.253 4.703) 8.872 10.465 ( 4.027 -0.899 0.928) 4.229 10.685 ( 5.082 1.574 3.203) 6.210 11.176 ( 7.283 -11.242 1.909) 13.531 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.976 ( 12.945 -5.413 -0.997) 14.066 5.521 ( 7.551 -5.171 10.229) 13.726 5.806 ( -0.181 1.996 -6.354) 6.663 6.740 ( -4.628 1.166 7.335) 8.752 6.816 ( -4.697 3.683 -3.692) 7.018 7.088 ( -8.379 6.483 -5.375) 11.879 7.286 ( -2.193 -0.128 -1.856) 2.875 7.734 ( -4.513 10.195 -4.097) 11.878 8.367 ( -13.682 -3.507 1.167) 14.172 10.418 ( 5.168 0.564 0.400) 5.214 10.653 ( 8.183 2.007 1.453) 8.550 11.004 ( 7.262 -8.942 2.013) 11.694 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.708 ( 17.836 -8.651 -0.000) 19.823 5.302 ( 16.791 -13.391 -0.000) 21.477 5.861 ( -5.074 4.868 0.000) 7.031 6.845 ( -6.160 0.008 0.000) 6.160 6.870 ( -5.062 0.903 0.000) 5.142 7.251 ( -10.044 5.989 0.000) 11.694 7.348 ( -5.168 5.673 -0.000) 7.674 7.775 ( 5.846 0.454 -0.000) 5.863 8.540 ( -20.201 -2.191 0.000) 20.320 10.369 ( 4.508 0.232 -0.000) 4.514 10.608 ( 9.568 7.768 -0.000) 12.325 10.843 ( 6.904 -7.193 0.000) 9.971 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.886 ( 0.000 2.548 19.295) 19.463 4.941 ( 0.000 7.316 19.151) 20.500 5.978 ( -0.000 -2.433 -9.716) 10.016 6.387 ( -0.000 4.514 -5.415) 7.050 6.390 ( 0.000 5.080 -4.478) 6.772 7.087 ( -0.000 0.478 -12.015) 12.024 7.191 ( -0.000 9.206 -12.733) 15.713 7.642 ( -0.000 -3.753 -9.817) 10.510 8.127 ( 0.000 0.301 16.898) 16.900 10.586 ( -0.000 -2.143 0.989) 2.360 10.633 ( 0.000 1.871 0.816) 2.041 11.740 ( -0.000 -8.759 -5.705) 10.453 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.108 ( -0.880 2.758 11.568) 11.924 5.230 ( -0.951 8.979 14.390) 16.988 5.875 ( -0.987 0.141 -6.828) 6.900 6.414 ( -0.180 5.479 2.918) 6.210 6.460 ( -3.670 6.748 -1.183) 7.772 6.963 ( -0.787 1.026 -11.776) 11.846 7.175 ( -3.996 11.211 -14.596) 18.834 7.489 ( 1.344 -4.778 -6.772) 8.396 8.278 ( -0.460 -3.422 11.398) 11.909 10.568 ( 1.843 -1.642 1.181) 2.736 10.676 ( -0.252 2.995 1.646) 3.427 11.553 ( 3.290 -9.606 -4.286) 11.021 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.199 ( 3.366 1.045 3.030) 4.648 5.489 ( -2.456 7.597 10.368) 13.086 5.830 ( 0.491 1.026 -4.495) 4.636 6.577 ( -3.577 5.987 5.564) 8.922 6.584 ( -3.776 6.863 4.364) 8.967 6.864 ( -1.916 2.095 -11.251) 11.604 7.229 ( -8.672 12.663 -10.354) 18.513 7.359 ( 1.495 -4.817 -3.255) 6.003 8.325 ( -2.220 -5.824 4.438) 7.651 10.531 ( 4.195 -0.643 0.592) 4.285 10.728 ( 1.095 2.395 1.700) 3.135 11.367 ( 5.095 -9.173 -1.086) 10.549 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.139 ( 8.430 -2.095 -0.000) 8.687 5.672 ( -3.002 5.846 -0.000) 6.571 5.750 ( 5.782 -3.116 -0.000) 6.568 6.690 ( -3.926 5.492 -0.000) 6.751 6.769 ( -0.894 -0.079 0.000) 0.898 6.853 ( -8.398 8.475 -0.000) 11.931 7.282 ( 0.123 -3.285 0.000) 3.288 7.449 ( -11.540 14.534 -0.000) 18.559 8.325 ( -6.240 -5.856 0.000) 8.558 10.476 ( 5.450 0.335 -0.000) 5.460 10.725 ( 4.739 0.933 -0.000) 4.830 11.195 ( 6.451 -9.014 0.000) 11.085 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.176 ( -0.000 2.367 6.031) 6.479 5.239 ( -0.000 7.615 6.505) 10.015 5.789 ( -0.000 1.651 -5.190) 5.447 6.394 ( -0.000 4.666 3.524) 5.847 6.396 ( 0.000 4.788 4.717) 6.721 6.823 ( 0.000 0.992 -9.297) 9.350 6.896 ( -0.000 7.233 -10.681) 12.900 7.482 ( 0.000 -3.204 -3.802) 4.971 8.444 ( -0.000 -4.508 8.340) 9.481 10.606 ( 0.000 -0.670 0.603) 0.901 10.645 ( -0.000 2.711 0.237) 2.721 11.601 ( 0.000 -5.535 -4.474) 7.117 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.228 ( 1.692 2.333 -0.000) 2.882 5.401 ( -3.851 9.391 -0.000) 10.150 5.789 ( -0.079 2.433 -0.000) 2.434 6.488 ( -1.256 6.017 -0.000) 6.147 6.526 ( -3.841 7.019 -0.000) 8.002 6.769 ( 1.054 1.088 -0.000) 1.515 6.950 ( -5.427 9.551 -0.000) 10.985 7.409 ( 1.184 -4.386 0.000) 4.543 8.419 ( 0.142 -6.795 0.000) 6.796 10.583 ( 3.111 -0.469 -0.000) 3.146 10.698 ( -1.576 3.347 -0.000) 3.700 11.491 ( 2.556 -7.007 0.000) 7.458 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.809 ( 0.000 7.276 26.580) 27.558 4.031 ( 0.000 16.151 28.812) 33.030 6.004 ( 0.000 9.122 15.900) 18.331 6.881 ( -0.000 4.630 -8.006) 9.248 6.905 ( -0.000 3.729 -7.432) 8.314 7.304 ( -0.000 -3.166 1.877) 3.681 7.584 ( -0.000 -0.604 -11.661) 11.676 7.991 ( -0.000 -9.724 -9.678) 13.720 8.488 ( 0.000 17.152 -15.379) 23.036 10.425 ( -0.000 -4.503 1.666) 4.801 10.557 ( 0.000 0.714 3.511) 3.583 11.184 ( -0.000 -19.778 13.663) 24.038 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.201 ( -3.051 6.934 24.963) 26.087 4.536 ( -1.779 15.864 25.223) 29.850 6.108 ( -4.035 -2.905 -4.014) 6.390 6.821 ( 4.191 5.918 -8.387) 11.087 6.905 ( -3.946 3.898 -7.847) 9.609 7.424 ( 0.306 5.451 12.983) 14.084 7.449 ( 0.074 -0.101 -7.821) 7.822 7.758 ( 1.318 -9.879 -9.569) 13.816 8.495 ( -2.508 13.892 -17.893) 22.791 10.392 ( 0.141 -4.180 1.912) 4.599 10.605 ( 1.991 2.269 4.038) 5.042 11.059 ( 3.417 -21.176 10.278) 23.785 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.594 ( -4.809 6.356 21.983) 23.384 4.969 ( 0.823 12.776 18.697) 22.661 6.036 ( -5.461 -5.853 -6.248) 10.155 6.712 ( 6.392 3.777 -9.423) 11.996 6.922 ( -6.057 3.896 -6.356) 9.606 7.331 ( -0.968 -0.874 -8.419) 8.519 7.528 ( 1.136 -7.862 -7.747) 11.096 7.703 ( -0.819 6.487 13.767) 15.241 8.443 ( -3.978 8.077 -19.397) 21.384 10.378 ( 0.673 -2.454 3.081) 3.996 10.655 ( 4.537 4.320 4.581) 7.761 10.893 ( 4.698 -17.847 9.012) 20.537 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.917 ( -2.578 3.311 14.426) 15.024 5.170 ( 8.976 4.484 8.546) 13.180 6.005 ( -6.457 -2.586 -2.734) 7.473 6.579 ( 5.912 1.207 -4.047) 7.265 6.970 ( -7.064 2.137 -5.873) 9.432 7.267 ( -4.101 -0.028 -6.686) 7.843 7.380 ( -1.510 -3.838 -5.314) 6.726 7.880 ( 1.009 2.307 7.283) 7.706 8.357 ( -8.209 2.431 -16.213) 18.335 10.384 ( 2.097 -0.604 3.354) 4.002 10.704 ( 7.108 6.979 4.610) 10.976 10.770 ( 4.629 -11.850 8.593) 15.352 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.419 ( 0.000 4.225 26.312) 26.649 4.652 ( 0.000 13.133 25.383) 28.579 6.066 ( -0.000 -3.583 -5.633) 6.676 6.701 ( -0.000 5.584 -9.109) 10.684 6.705 ( -0.000 6.209 -9.104) 11.020 7.341 ( -0.000 -0.303 -10.215) 10.220 7.504 ( 0.000 7.899 11.151) 13.665 7.751 ( -0.000 -8.194 -10.898) 13.635 8.135 ( -0.000 12.174 -12.834) 17.690 10.468 ( -0.000 -4.425 2.253) 4.966 10.635 ( 0.000 2.084 3.248) 3.859 11.413 ( -0.000 -19.531 6.056) 20.448 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.762 ( -1.915 3.880 23.044) 23.447 5.062 ( 1.119 12.295 20.387) 23.834 5.969 ( -3.573 -3.948 -5.959) 7.991 6.620 ( 4.607 5.785 -7.665) 10.651 6.727 ( -4.732 6.045 -6.877) 10.307 7.224 ( -0.641 -0.341 -10.007) 10.033 7.534 ( 0.959 -7.970 -9.191) 12.203 7.720 ( -1.083 11.409 3.572) 12.004 8.120 ( -3.318 4.327 -9.898) 11.301 10.455 ( 0.568 -2.909 3.502) 4.588 10.697 ( 2.380 4.034 3.861) 6.070 11.234 ( 3.308 -18.227 4.926) 19.169 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.041 ( -0.711 1.960 14.867) 15.012 5.322 ( 6.995 7.093 13.541) 16.811 5.936 ( -4.721 -1.878 -3.117) 5.961 6.572 ( 3.818 4.196 -1.117) 5.782 6.793 ( -5.824 5.269 -4.508) 9.055 7.134 ( -3.170 0.407 -8.999) 9.549 7.356 ( -0.301 -5.832 -6.621) 8.829 7.841 ( -1.448 12.737 -8.711) 15.498 8.101 ( -7.901 -4.865 -2.900) 9.722 10.462 ( 2.240 -0.993 3.766) 4.493 10.754 ( 5.356 5.690 3.875) 8.722 11.060 ( 4.766 -14.057 5.487) 15.825 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.082 ( 10.569 -1.607 1.374) 10.778 5.423 ( 7.362 -1.342 13.087) 15.075 5.906 ( 0.111 0.535 -6.183) 6.207 6.620 ( -1.678 0.307 6.271) 6.499 6.843 ( -4.764 1.368 -4.893) 6.965 7.118 ( -6.956 2.290 -6.111) 9.538 7.280 ( -3.274 -0.303 -3.248) 4.622 7.889 ( -0.566 10.338 -7.103) 12.556 8.126 ( -14.908 -8.547 -1.872) 17.286 10.456 ( 4.128 -0.206 2.546) 4.854 10.793 ( 8.274 8.513 2.938) 12.230 10.931 ( 5.374 -9.679 5.113) 12.194 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.860 ( 19.341 -4.734 -1.586) 19.975 5.331 ( 15.701 -10.767 4.121) 19.479 5.879 ( -3.220 3.838 -3.388) 6.048 6.721 ( -6.408 -2.804 4.861) 8.518 6.832 ( -5.020 -2.410 -4.349) 7.065 7.198 ( -9.257 2.402 -1.718) 9.717 7.355 ( -6.735 6.663 -0.617) 9.494 7.872 ( 8.362 0.221 -0.795) 8.403 8.235 ( -23.375 -6.579 -2.545) 24.416 10.421 ( 4.975 0.160 0.927) 5.063 10.821 ( 5.646 -6.837 2.758) 9.286 10.846 ( 9.322 14.305 1.815) 17.171 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.538 ( 23.468 -6.277 -0.000) 24.293 4.976 ( 22.051 -14.811 -0.000) 26.563 5.971 ( -6.547 4.648 0.000) 8.030 6.807 ( -8.926 -3.337 0.000) 9.530 6.830 ( -6.837 -4.150 0.000) 7.998 7.322 ( -9.661 1.569 0.000) 9.788 7.543 ( -9.071 9.697 -0.000) 13.279 7.692 ( 14.427 -7.202 -0.000) 16.124 8.394 ( -21.587 -9.756 0.000) 23.689 10.386 ( 3.682 2.183 -0.000) 4.281 10.708 ( 5.168 -4.550 -0.000) 6.886 10.949 ( 9.235 19.732 -0.000) 21.786 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.956 ( -0.000 3.324 19.298) 19.582 5.161 ( -0.000 11.270 18.619) 21.764 5.920 ( -0.000 -2.525 -5.523) 6.073 6.513 ( 0.000 6.151 -5.258) 8.092 6.542 ( -0.000 7.596 -4.220) 8.689 7.098 ( 0.000 0.371 -11.269) 11.275 7.468 ( -0.000 14.407 -13.831) 19.972 7.521 ( 0.000 -6.716 -8.771) 11.047 8.117 ( -0.000 -1.844 9.157) 9.341 10.528 ( 0.000 -2.527 2.946) 3.881 10.699 ( -0.000 3.989 2.325) 4.617 11.466 ( 0.000 -14.584 -0.722) 14.602 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.168 ( 0.560 2.306 11.035) 11.287 5.450 ( 2.808 9.419 13.534) 16.726 5.875 ( -1.954 -0.346 -2.686) 3.340 6.553 ( 1.200 6.104 3.180) 6.986 6.629 ( -3.582 7.386 -1.221) 8.299 6.986 ( -1.486 0.874 -10.659) 10.797 7.356 ( 0.379 -6.546 -5.865) 8.797 7.468 ( -4.051 13.655 -17.145) 22.289 8.161 ( -2.199 -6.961 5.598) 9.200 10.536 ( 1.758 -0.994 3.116) 3.713 10.771 ( 2.087 5.457 2.455) 6.338 11.294 ( 2.759 -12.465 0.871) 12.796 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.215 ( 7.139 0.243 2.348) 7.519 5.630 ( 3.524 3.760 11.736) 12.817 5.842 ( 1.641 0.188 -5.560) 5.801 6.677 ( -0.618 2.171 7.920) 8.235 6.730 ( -2.556 4.729 -0.563) 5.405 6.927 ( -5.089 3.572 -8.791) 10.768 7.247 ( -1.202 -4.250 -2.599) 5.125 7.538 ( -10.965 13.475 -10.132) 20.112 8.151 ( -5.022 -9.177 2.021) 10.654 10.527 ( 3.757 0.023 1.643) 4.101 10.818 ( 5.571 6.179 1.537) 8.460 11.142 ( 4.463 -10.090 1.735) 11.169 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.088 ( 14.260 -2.403 -0.000) 14.461 5.632 ( 11.750 -7.341 -0.000) 13.854 5.785 ( -1.332 4.084 -0.000) 4.296 6.740 ( -2.152 -2.668 0.000) 3.428 6.769 ( -3.117 0.516 0.000) 3.159 7.028 ( -9.197 6.030 0.000) 10.998 7.242 ( -4.055 0.948 0.000) 4.164 7.774 ( -9.268 13.145 -0.000) 16.083 8.125 ( -10.976 -11.609 0.000) 15.976 10.487 ( 4.963 -0.039 -0.000) 4.963 10.828 ( 8.675 9.070 -0.000) 12.551 10.990 ( 5.576 -8.580 0.000) 10.232 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.240 ( -0.000 2.824 5.579) 6.253 5.459 ( -0.000 10.758 6.804) 12.729 5.833 ( -0.000 1.844 -2.173) 2.850 6.536 ( -0.000 6.856 5.935) 9.068 6.537 ( 0.000 7.504 3.147) 8.138 6.850 ( 0.000 1.239 -8.979) 9.064 7.118 ( -0.000 11.590 -13.077) 17.474 7.377 ( 0.000 -5.823 -3.414) 6.749 8.298 ( -0.000 -8.109 4.654) 9.349 10.587 ( 0.000 -0.850 1.707) 1.907 10.736 ( -0.000 5.292 0.849) 5.359 11.426 ( 0.000 -9.405 -1.652) 9.549 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.279 ( 3.406 1.916 -0.000) 3.908 5.624 ( -1.136 9.246 -0.000) 9.315 5.836 ( 1.851 1.159 -0.000) 2.184 6.642 ( -0.006 6.670 -0.000) 6.670 6.698 ( -4.850 7.622 -0.000) 9.035 6.788 ( 1.955 0.296 -0.000) 1.977 7.208 ( -7.613 12.277 -0.000) 14.446 7.287 ( 0.167 -6.014 0.000) 6.017 8.229 ( -2.078 -9.335 0.000) 9.563 10.575 ( 2.558 -0.304 -0.000) 2.576 10.801 ( 1.728 5.881 -0.000) 6.129 11.299 ( 2.433 -9.416 0.000) 9.725 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.028 ( -0.000 2.892 17.936) 18.168 5.421 ( -0.000 10.878 16.346) 19.635 5.862 ( 0.000 -2.784 -2.383) 3.665 6.647 ( 0.000 5.268 -3.755) 6.469 6.703 ( 0.000 5.782 -3.421) 6.718 7.096 ( 0.000 -0.799 -10.161) 10.193 7.353 ( 0.000 -7.425 -7.218) 10.355 7.812 ( -0.000 14.971 -15.899) 21.838 8.016 ( -0.000 -7.328 1.131) 7.415 10.489 ( 0.000 -0.750 4.695) 4.755 10.818 ( -0.000 6.440 4.119) 7.645 11.116 ( 0.000 -15.154 5.352) 16.071 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.207 ( 1.675 1.019 9.719) 9.914 5.620 ( 8.258 4.686 10.297) 14.007 5.857 ( -4.153 -1.085 -0.023) 4.292 6.664 ( 3.849 3.137 2.259) 5.455 6.756 ( -2.825 2.762 -1.318) 4.165 6.993 ( -3.469 -0.924 -8.460) 9.190 7.225 ( -1.344 -3.463 -4.367) 5.733 7.718 ( -7.746 3.623 -20.050) 21.798 8.007 ( -0.172 -2.232 3.356) 4.034 10.526 ( 1.677 -0.001 3.642) 4.010 10.928 ( 3.180 8.311 3.495) 9.560 11.018 ( 2.056 -11.046 5.396) 12.464 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.292 ( -0.000 1.563 5.179) 5.410 5.685 ( -0.000 8.382 6.195) 10.423 5.853 ( 0.000 -0.546 0.527) 0.759 6.681 ( 0.000 5.419 5.501) 7.722 6.703 ( 0.000 5.896 3.461) 6.837 6.874 ( 0.000 0.716 -8.717) 8.746 7.233 ( 0.000 -6.103 -2.900) 6.757 7.379 ( -0.000 9.703 -15.114) 17.960 8.101 ( -0.000 -7.948 2.276) 8.268 10.572 ( 0.000 -0.407 2.119) 2.158 10.884 ( -0.000 7.677 1.563) 7.835 11.194 ( 0.000 -10.503 1.611) 10.626 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.24e-05 8.24e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.306 ( 4.579 0.321 -0.000) 4.590 5.791 ( 0.974 5.100 -0.000) 5.192 5.818 ( 4.262 -3.126 -0.000) 5.286 6.749 ( 1.479 1.985 -0.000) 2.475 6.769 ( 3.647 -2.229 -0.000) 4.275 6.849 ( -6.058 4.419 0.000) 7.498 7.173 ( -1.736 -2.334 0.000) 2.909 7.443 ( -12.657 5.754 0.000) 13.904 8.045 ( -0.355 -4.649 0.000) 4.663 10.570 ( 1.970 -0.148 -0.000) 1.976 10.969 ( 3.323 8.879 -0.000) 9.480 11.081 ( 2.123 -9.404 0.000) 9.640 =================== 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 3/40500 10.0 13409.563 13409.563 13409.563 0.000 -0.000 0.000 3/40500 20.0 11904.104 11904.104 11904.104 0.000 -0.000 0.000 3/40500 30.0 4417.170 4417.170 4417.170 0.000 -0.000 0.000 3/40500 40.0 1589.349 1589.349 1589.349 0.000 -0.000 0.000 3/40500 50.0 765.433 765.433 765.433 0.000 -0.000 0.000 3/40500 60.0 452.982 452.982 452.982 0.000 0.000 0.000 3/40500 70.0 305.812 305.812 305.812 0.000 0.000 0.000 3/40500 80.0 225.943 225.943 225.943 -0.000 0.000 0.000 3/40500 90.0 178.004 178.004 178.004 -0.000 0.000 0.000 3/40500 100.0 146.928 146.928 146.928 -0.000 0.000 0.000 3/40500 110.0 125.507 125.507 125.507 -0.000 0.000 0.000 3/40500 120.0 109.985 109.985 109.985 -0.000 0.000 0.000 3/40500 130.0 98.263 98.263 98.263 -0.000 0.000 0.000 3/40500 140.0 89.101 89.101 89.101 -0.000 0.000 0.000 3/40500 150.0 81.734 81.734 81.734 -0.000 0.000 0.000 3/40500 160.0 75.667 75.667 75.667 -0.000 0.000 0.000 3/40500 170.0 70.570 70.570 70.570 -0.000 0.000 0.000 3/40500 180.0 66.215 66.215 66.215 -0.000 0.000 0.000 3/40500 190.0 62.442 62.442 62.442 -0.000 0.000 0.000 3/40500 200.0 59.133 59.133 59.133 -0.000 0.000 0.000 3/40500 210.0 56.202 56.202 56.202 -0.000 0.000 0.000 3/40500 220.0 53.582 53.582 53.582 -0.000 0.000 0.000 3/40500 230.0 51.223 51.223 51.223 -0.000 0.000 0.000 3/40500 240.0 49.084 49.084 49.084 -0.000 0.000 0.000 3/40500 250.0 47.134 47.134 47.134 -0.000 0.000 0.000 3/40500 260.0 45.346 45.346 45.346 -0.000 0.000 0.000 3/40500 270.0 43.701 43.701 43.701 -0.000 0.000 0.000 3/40500 280.0 42.179 42.179 42.179 -0.000 0.000 0.000 3/40500 290.0 40.768 40.768 40.768 -0.000 0.000 0.000 3/40500 300.0 39.454 39.454 39.454 -0.000 0.000 0.000 3/40500 310.0 38.228 38.228 38.228 -0.000 0.000 0.000 3/40500 320.0 37.080 37.080 37.080 -0.000 0.000 0.000 3/40500 330.0 36.003 36.003 36.003 -0.000 0.000 0.000 3/40500 340.0 34.989 34.989 34.989 -0.000 -0.000 0.000 3/40500 350.0 34.034 34.034 34.034 -0.000 -0.000 0.000 3/40500 360.0 33.132 33.132 33.132 -0.000 -0.000 0.000 3/40500 370.0 32.278 32.278 32.278 -0.000 -0.000 0.000 3/40500 380.0 31.469 31.469 31.469 -0.000 -0.000 0.000 3/40500 390.0 30.701 30.701 30.701 -0.000 -0.000 0.000 3/40500 400.0 29.971 29.971 29.971 -0.000 -0.000 0.000 3/40500 410.0 29.276 29.276 29.276 -0.000 -0.000 0.000 3/40500 420.0 28.614 28.614 28.614 -0.000 -0.000 0.000 3/40500 430.0 27.981 27.981 27.981 -0.000 -0.000 0.000 3/40500 440.0 27.377 27.377 27.377 -0.000 -0.000 0.000 3/40500 450.0 26.799 26.799 26.799 -0.000 -0.000 0.000 3/40500 460.0 26.246 26.246 26.246 -0.000 -0.000 0.000 3/40500 470.0 25.715 25.715 25.715 -0.000 -0.000 0.000 3/40500 480.0 25.206 25.206 25.206 -0.000 -0.000 0.000 3/40500 490.0 24.718 24.718 24.718 -0.000 -0.000 0.000 3/40500 500.0 24.248 24.248 24.248 -0.000 -0.000 0.000 3/40500 510.0 23.796 23.796 23.796 -0.000 -0.000 0.000 3/40500 520.0 23.361 23.361 23.361 -0.000 -0.000 0.000 3/40500 530.0 22.942 22.942 22.942 -0.000 -0.000 0.000 3/40500 540.0 22.538 22.538 22.538 -0.000 -0.000 0.000 3/40500 550.0 22.148 22.148 22.148 -0.000 -0.000 0.000 3/40500 560.0 21.772 21.772 21.772 -0.000 -0.000 0.000 3/40500 570.0 21.408 21.408 21.408 -0.000 -0.000 0.000 3/40500 580.0 21.057 21.057 21.057 -0.000 -0.000 0.000 3/40500 590.0 20.717 20.717 20.717 -0.000 -0.000 0.000 3/40500 600.0 20.388 20.388 20.388 -0.000 -0.000 0.000 3/40500 610.0 20.070 20.070 20.070 -0.000 -0.000 0.000 3/40500 620.0 19.761 19.761 19.761 -0.000 -0.000 0.000 3/40500 630.0 19.462 19.462 19.462 -0.000 -0.000 0.000 3/40500 640.0 19.172 19.172 19.172 -0.000 -0.000 0.000 3/40500 650.0 18.890 18.890 18.890 -0.000 -0.000 0.000 3/40500 660.0 18.617 18.617 18.617 -0.000 -0.000 0.000 3/40500 670.0 18.352 18.352 18.352 -0.000 -0.000 0.000 3/40500 680.0 18.094 18.094 18.094 -0.000 -0.000 0.000 3/40500 690.0 17.843 17.843 17.843 -0.000 -0.000 0.000 3/40500 700.0 17.600 17.600 17.600 -0.000 -0.000 0.000 3/40500 710.0 17.363 17.363 17.363 -0.000 -0.000 0.000 3/40500 720.0 17.132 17.132 17.132 -0.000 -0.000 0.000 3/40500 730.0 16.908 16.908 16.908 -0.000 -0.000 0.000 3/40500 740.0 16.689 16.689 16.689 -0.000 -0.000 0.000 3/40500 750.0 16.476 16.476 16.476 -0.000 -0.000 0.000 3/40500 760.0 16.268 16.268 16.268 -0.000 -0.000 0.000 3/40500 770.0 16.066 16.066 16.066 -0.000 -0.000 0.000 3/40500 780.0 15.868 15.868 15.868 -0.000 -0.000 0.000 3/40500 790.0 15.676 15.676 15.676 -0.000 -0.000 0.000 3/40500 800.0 15.488 15.488 15.488 -0.000 -0.000 0.000 3/40500 810.0 15.305 15.305 15.305 -0.000 -0.000 0.000 3/40500 820.0 15.125 15.125 15.125 -0.000 -0.000 0.000 3/40500 830.0 14.951 14.951 14.951 -0.000 -0.000 0.000 3/40500 840.0 14.780 14.780 14.780 -0.000 -0.000 0.000 3/40500 850.0 14.613 14.613 14.613 -0.000 -0.000 0.000 3/40500 860.0 14.449 14.449 14.449 -0.000 -0.000 0.000 3/40500 870.0 14.290 14.290 14.290 -0.000 -0.000 0.000 3/40500 880.0 14.134 14.134 14.134 -0.000 -0.000 0.000 3/40500 890.0 13.981 13.981 13.981 -0.000 -0.000 0.000 3/40500 900.0 13.832 13.832 13.832 -0.000 -0.000 0.000 3/40500 910.0 13.685 13.685 13.685 -0.000 -0.000 0.000 3/40500 920.0 13.542 13.542 13.542 -0.000 -0.000 0.000 3/40500 930.0 13.402 13.402 13.402 -0.000 -0.000 0.000 3/40500 940.0 13.265 13.265 13.265 -0.000 -0.000 0.000 3/40500 950.0 13.130 13.130 13.130 -0.000 -0.000 0.000 3/40500 960.0 12.998 12.998 12.998 -0.000 -0.000 0.000 3/40500 970.0 12.869 12.869 12.869 -0.000 -0.000 0.000 3/40500 980.0 12.743 12.743 12.743 -0.000 -0.000 0.000 3/40500 990.0 12.619 12.619 12.619 -0.000 -0.000 0.000 3/40500 1000.0 12.497 12.497 12.497 -0.000 -0.000 0.000 3/40500 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:10:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|