----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:14:19]------------------------- 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 2.945538340000000 2.945538340000000 b 2.945538340000000 0.000000000000000 2.945538340000000 c 2.945538340000000 2.945538340000000 0.000000000000000 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 *3 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 4 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.891076680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.891076680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.891076680000000 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 3 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 *5 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 2 6 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 2 7 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 2 8 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 2 *9 Ir 0.25000000000000 0.25000000000000 0.75000000000000 192.217 > 3 10 Ir 0.25000000000000 0.75000000000000 0.75000000000000 192.217 > 4 11 Ir 0.25000000000000 0.75000000000000 0.25000000000000 192.217 > 3 12 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 > 4 13 Ir 0.75000000000000 0.25000000000000 0.25000000000000 192.217 > 3 14 Ir 0.75000000000000 0.75000000000000 0.25000000000000 192.217 > 4 15 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 > 3 16 Ir 0.75000000000000 0.25000000000000 0.75000000000000 192.217 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.782153360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.782153360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.782153360000001 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 *33 Be 0.25000000000000 0.00000000000000 0.00000000000000 9.012 > 2 34 Be 0.75000000000000 0.00000000000000 0.00000000000000 9.012 > 2 35 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 2 36 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 2 37 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 2 38 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 2 39 Be 0.25000000000000 0.50000000000000 0.50000000000000 9.012 > 2 40 Be 0.75000000000000 0.50000000000000 0.50000000000000 9.012 > 2 41 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 2 42 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 2 43 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 2 44 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 2 45 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 2 46 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 2 47 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 2 48 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 2 49 Be 0.00000000000000 0.00000000000000 0.25000000000000 9.012 > 2 50 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 2 51 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 2 52 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 2 53 Be 0.00000000000000 0.00000000000000 0.75000000000000 9.012 > 2 54 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 2 55 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 2 56 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 2 57 Be 0.00000000000000 0.25000000000000 0.00000000000000 9.012 > 2 58 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 2 59 Be 0.00000000000000 0.75000000000000 0.00000000000000 9.012 > 2 60 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 2 61 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 2 62 Be 0.50000000000000 0.25000000000000 0.50000000000000 9.012 > 2 63 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 2 64 Be 0.50000000000000 0.75000000000000 0.50000000000000 9.012 > 2 *65 Ir 0.12500000000000 0.12500000000000 0.37500000000000 192.217 > 3 66 Ir 0.62500000000000 0.12500000000000 0.37500000000000 192.217 > 3 67 Ir 0.12500000000000 0.62500000000000 0.37500000000000 192.217 > 3 68 Ir 0.62500000000000 0.62500000000000 0.37500000000000 192.217 > 3 69 Ir 0.12500000000000 0.12500000000000 0.87500000000000 192.217 > 3 70 Ir 0.62500000000000 0.12500000000000 0.87500000000000 192.217 > 3 71 Ir 0.12500000000000 0.62500000000000 0.87500000000000 192.217 > 3 72 Ir 0.62500000000000 0.62500000000000 0.87500000000000 192.217 > 3 73 Ir 0.12500000000000 0.37500000000000 0.37500000000000 192.217 > 4 74 Ir 0.62500000000000 0.37500000000000 0.37500000000000 192.217 > 4 75 Ir 0.12500000000000 0.87500000000000 0.37500000000000 192.217 > 4 76 Ir 0.62500000000000 0.87500000000000 0.37500000000000 192.217 > 4 77 Ir 0.12500000000000 0.37500000000000 0.87500000000000 192.217 > 4 78 Ir 0.62500000000000 0.37500000000000 0.87500000000000 192.217 > 4 79 Ir 0.12500000000000 0.87500000000000 0.87500000000000 192.217 > 4 80 Ir 0.62500000000000 0.87500000000000 0.87500000000000 192.217 > 4 81 Ir 0.12500000000000 0.37500000000000 0.12500000000000 192.217 > 3 82 Ir 0.62500000000000 0.37500000000000 0.12500000000000 192.217 > 3 83 Ir 0.12500000000000 0.87500000000000 0.12500000000000 192.217 > 3 84 Ir 0.62500000000000 0.87500000000000 0.12500000000000 192.217 > 3 85 Ir 0.12500000000000 0.37500000000000 0.62500000000000 192.217 > 3 86 Ir 0.62500000000000 0.37500000000000 0.62500000000000 192.217 > 3 87 Ir 0.12500000000000 0.87500000000000 0.62500000000000 192.217 > 3 88 Ir 0.62500000000000 0.87500000000000 0.62500000000000 192.217 > 3 89 Ir 0.12500000000000 0.12500000000000 0.12500000000000 192.217 > 4 90 Ir 0.62500000000000 0.12500000000000 0.12500000000000 192.217 > 4 91 Ir 0.12500000000000 0.62500000000000 0.12500000000000 192.217 > 4 92 Ir 0.62500000000000 0.62500000000000 0.12500000000000 192.217 > 4 93 Ir 0.12500000000000 0.12500000000000 0.62500000000000 192.217 > 4 94 Ir 0.62500000000000 0.12500000000000 0.62500000000000 192.217 > 4 95 Ir 0.12500000000000 0.62500000000000 0.62500000000000 192.217 > 4 96 Ir 0.62500000000000 0.62500000000000 0.62500000000000 192.217 > 4 97 Ir 0.37500000000000 0.12500000000000 0.12500000000000 192.217 > 3 98 Ir 0.87500000000000 0.12500000000000 0.12500000000000 192.217 > 3 99 Ir 0.37500000000000 0.62500000000000 0.12500000000000 192.217 > 3 100 Ir 0.87500000000000 0.62500000000000 0.12500000000000 192.217 > 3 101 Ir 0.37500000000000 0.12500000000000 0.62500000000000 192.217 > 3 102 Ir 0.87500000000000 0.12500000000000 0.62500000000000 192.217 > 3 103 Ir 0.37500000000000 0.62500000000000 0.62500000000000 192.217 > 3 104 Ir 0.87500000000000 0.62500000000000 0.62500000000000 192.217 > 3 105 Ir 0.37500000000000 0.37500000000000 0.12500000000000 192.217 > 4 106 Ir 0.87500000000000 0.37500000000000 0.12500000000000 192.217 > 4 107 Ir 0.37500000000000 0.87500000000000 0.12500000000000 192.217 > 4 108 Ir 0.87500000000000 0.87500000000000 0.12500000000000 192.217 > 4 109 Ir 0.37500000000000 0.37500000000000 0.62500000000000 192.217 > 4 110 Ir 0.87500000000000 0.37500000000000 0.62500000000000 192.217 > 4 111 Ir 0.37500000000000 0.87500000000000 0.62500000000000 192.217 > 4 112 Ir 0.87500000000000 0.87500000000000 0.62500000000000 192.217 > 4 113 Ir 0.37500000000000 0.37500000000000 0.37500000000000 192.217 > 3 114 Ir 0.87500000000000 0.37500000000000 0.37500000000000 192.217 > 3 115 Ir 0.37500000000000 0.87500000000000 0.37500000000000 192.217 > 3 116 Ir 0.87500000000000 0.87500000000000 0.37500000000000 192.217 > 3 117 Ir 0.37500000000000 0.37500000000000 0.87500000000000 192.217 > 3 118 Ir 0.87500000000000 0.37500000000000 0.87500000000000 192.217 > 3 119 Ir 0.37500000000000 0.87500000000000 0.87500000000000 192.217 > 3 120 Ir 0.87500000000000 0.87500000000000 0.87500000000000 192.217 > 3 121 Ir 0.37500000000000 0.12500000000000 0.37500000000000 192.217 > 4 122 Ir 0.87500000000000 0.12500000000000 0.37500000000000 192.217 > 4 123 Ir 0.37500000000000 0.62500000000000 0.37500000000000 192.217 > 4 124 Ir 0.87500000000000 0.62500000000000 0.37500000000000 192.217 > 4 125 Ir 0.37500000000000 0.12500000000000 0.87500000000000 192.217 > 4 126 Ir 0.87500000000000 0.12500000000000 0.87500000000000 192.217 > 4 127 Ir 0.37500000000000 0.62500000000000 0.87500000000000 192.217 > 4 128 Ir 0.87500000000000 0.62500000000000 0.87500000000000 192.217 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 182.5506688 0.0000000 0.0000000 0.0000000 182.5506688 0.0000000 0.0000000 0.0000000 182.5506688 -------------------------- Born effective charges -------------------------- 1 Ti 5.3202071 0.0000000 0.0000000 0.0000000 5.3202071 0.0000000 0.0000000 0.0000000 5.3202071 2 Be 2.2769356 0.0000000 0.0000000 0.0000000 2.2769356 0.0000000 0.0000000 0.0000000 2.2769356 3 Ir -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 4 Ir -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 ---------------------------------------------------------------------------- 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: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.039 --------------------------------- 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 04:14:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:14:24]------------------------- 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 2.945538340000000 2.945538340000000 b 2.945538340000000 0.000000000000000 2.945538340000000 c 2.945538340000000 2.945538340000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 3 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 4 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.782153360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.782153360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.782153360000001 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Be 0.25000000000000 0.00000000000000 0.00000000000000 9.012 > 33 34 Be 0.75000000000000 0.00000000000000 0.00000000000000 9.012 > 33 35 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 33 36 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 33 37 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 33 38 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 33 39 Be 0.25000000000000 0.50000000000000 0.50000000000000 9.012 > 33 40 Be 0.75000000000000 0.50000000000000 0.50000000000000 9.012 > 33 41 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 33 42 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 33 43 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 33 44 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 33 45 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 33 46 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 33 47 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 33 48 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 33 49 Be 0.00000000000000 0.00000000000000 0.25000000000000 9.012 > 33 50 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 33 51 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 33 52 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 33 53 Be 0.00000000000000 0.00000000000000 0.75000000000000 9.012 > 33 54 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 33 55 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 33 56 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 33 57 Be 0.00000000000000 0.25000000000000 0.00000000000000 9.012 > 33 58 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 33 59 Be 0.00000000000000 0.75000000000000 0.00000000000000 9.012 > 33 60 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 33 61 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 33 62 Be 0.50000000000000 0.25000000000000 0.50000000000000 9.012 > 33 63 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 33 64 Be 0.50000000000000 0.75000000000000 0.50000000000000 9.012 > 33 65 Ir 0.12500000000000 0.12500000000000 0.37500000000000 192.217 > 65 66 Ir 0.62500000000000 0.12500000000000 0.37500000000000 192.217 > 65 67 Ir 0.12500000000000 0.62500000000000 0.37500000000000 192.217 > 65 68 Ir 0.62500000000000 0.62500000000000 0.37500000000000 192.217 > 65 69 Ir 0.12500000000000 0.12500000000000 0.87500000000000 192.217 > 65 70 Ir 0.62500000000000 0.12500000000000 0.87500000000000 192.217 > 65 71 Ir 0.12500000000000 0.62500000000000 0.87500000000000 192.217 > 65 72 Ir 0.62500000000000 0.62500000000000 0.87500000000000 192.217 > 65 73 Ir 0.12500000000000 0.37500000000000 0.37500000000000 192.217 > 73 74 Ir 0.62500000000000 0.37500000000000 0.37500000000000 192.217 > 73 75 Ir 0.12500000000000 0.87500000000000 0.37500000000000 192.217 > 73 76 Ir 0.62500000000000 0.87500000000000 0.37500000000000 192.217 > 73 77 Ir 0.12500000000000 0.37500000000000 0.87500000000000 192.217 > 73 78 Ir 0.62500000000000 0.37500000000000 0.87500000000000 192.217 > 73 79 Ir 0.12500000000000 0.87500000000000 0.87500000000000 192.217 > 73 80 Ir 0.62500000000000 0.87500000000000 0.87500000000000 192.217 > 73 81 Ir 0.12500000000000 0.37500000000000 0.12500000000000 192.217 > 65 82 Ir 0.62500000000000 0.37500000000000 0.12500000000000 192.217 > 65 83 Ir 0.12500000000000 0.87500000000000 0.12500000000000 192.217 > 65 84 Ir 0.62500000000000 0.87500000000000 0.12500000000000 192.217 > 65 85 Ir 0.12500000000000 0.37500000000000 0.62500000000000 192.217 > 65 86 Ir 0.62500000000000 0.37500000000000 0.62500000000000 192.217 > 65 87 Ir 0.12500000000000 0.87500000000000 0.62500000000000 192.217 > 65 88 Ir 0.62500000000000 0.87500000000000 0.62500000000000 192.217 > 65 89 Ir 0.12500000000000 0.12500000000000 0.12500000000000 192.217 > 73 90 Ir 0.62500000000000 0.12500000000000 0.12500000000000 192.217 > 73 91 Ir 0.12500000000000 0.62500000000000 0.12500000000000 192.217 > 73 92 Ir 0.62500000000000 0.62500000000000 0.12500000000000 192.217 > 73 93 Ir 0.12500000000000 0.12500000000000 0.62500000000000 192.217 > 73 94 Ir 0.62500000000000 0.12500000000000 0.62500000000000 192.217 > 73 95 Ir 0.12500000000000 0.62500000000000 0.62500000000000 192.217 > 73 96 Ir 0.62500000000000 0.62500000000000 0.62500000000000 192.217 > 73 97 Ir 0.37500000000000 0.12500000000000 0.12500000000000 192.217 > 65 98 Ir 0.87500000000000 0.12500000000000 0.12500000000000 192.217 > 65 99 Ir 0.37500000000000 0.62500000000000 0.12500000000000 192.217 > 65 100 Ir 0.87500000000000 0.62500000000000 0.12500000000000 192.217 > 65 101 Ir 0.37500000000000 0.12500000000000 0.62500000000000 192.217 > 65 102 Ir 0.87500000000000 0.12500000000000 0.62500000000000 192.217 > 65 103 Ir 0.37500000000000 0.62500000000000 0.62500000000000 192.217 > 65 104 Ir 0.87500000000000 0.62500000000000 0.62500000000000 192.217 > 65 105 Ir 0.37500000000000 0.37500000000000 0.12500000000000 192.217 > 73 106 Ir 0.87500000000000 0.37500000000000 0.12500000000000 192.217 > 73 107 Ir 0.37500000000000 0.87500000000000 0.12500000000000 192.217 > 73 108 Ir 0.87500000000000 0.87500000000000 0.12500000000000 192.217 > 73 109 Ir 0.37500000000000 0.37500000000000 0.62500000000000 192.217 > 73 110 Ir 0.87500000000000 0.37500000000000 0.62500000000000 192.217 > 73 111 Ir 0.37500000000000 0.87500000000000 0.62500000000000 192.217 > 73 112 Ir 0.87500000000000 0.87500000000000 0.62500000000000 192.217 > 73 113 Ir 0.37500000000000 0.37500000000000 0.37500000000000 192.217 > 65 114 Ir 0.87500000000000 0.37500000000000 0.37500000000000 192.217 > 65 115 Ir 0.37500000000000 0.87500000000000 0.37500000000000 192.217 > 65 116 Ir 0.87500000000000 0.87500000000000 0.37500000000000 192.217 > 65 117 Ir 0.37500000000000 0.37500000000000 0.87500000000000 192.217 > 65 118 Ir 0.87500000000000 0.37500000000000 0.87500000000000 192.217 > 65 119 Ir 0.37500000000000 0.87500000000000 0.87500000000000 192.217 > 65 120 Ir 0.87500000000000 0.87500000000000 0.87500000000000 192.217 > 65 121 Ir 0.37500000000000 0.12500000000000 0.37500000000000 192.217 > 73 122 Ir 0.87500000000000 0.12500000000000 0.37500000000000 192.217 > 73 123 Ir 0.37500000000000 0.62500000000000 0.37500000000000 192.217 > 73 124 Ir 0.87500000000000 0.62500000000000 0.37500000000000 192.217 > 73 125 Ir 0.37500000000000 0.12500000000000 0.87500000000000 192.217 > 73 126 Ir 0.87500000000000 0.12500000000000 0.87500000000000 192.217 > 73 127 Ir 0.37500000000000 0.62500000000000 0.87500000000000 192.217 > 73 128 Ir 0.87500000000000 0.62500000000000 0.87500000000000 192.217 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 182.5506688 0.0000000 0.0000000 0.0000000 182.5506688 0.0000000 0.0000000 0.0000000 182.5506688 -------------------------- Born effective charges -------------------------- 1 Ti 5.3202071 0.0000000 0.0000000 0.0000000 5.3202071 0.0000000 0.0000000 0.0000000 5.3202071 2 Be 2.2769356 0.0000000 0.0000000 0.0000000 2.2769356 0.0000000 0.0000000 0.0000000 2.2769356 3 Ir -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 4 Ir -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 ---------------------------------------------------------------------------- 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: 0.00000004 (xyz) 0.00000004 (xyz) 0.00000004 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:14:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:14:27]------------------------- 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 2.945538340000000 2.945538340000000 b 2.945538340000000 0.000000000000000 2.945538340000000 c 2.945538340000000 2.945538340000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 3 Ir 0.75000000000000 0.75000000000000 0.75000000000000 192.217 4 Ir 0.25000000000000 0.25000000000000 0.25000000000000 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.782153360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.782153360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.782153360000001 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Be 0.25000000000000 0.00000000000000 0.00000000000000 9.012 > 33 34 Be 0.75000000000000 0.00000000000000 0.00000000000000 9.012 > 33 35 Be 0.25000000000000 0.50000000000000 0.00000000000000 9.012 > 33 36 Be 0.75000000000000 0.50000000000000 0.00000000000000 9.012 > 33 37 Be 0.25000000000000 0.00000000000000 0.50000000000000 9.012 > 33 38 Be 0.75000000000000 0.00000000000000 0.50000000000000 9.012 > 33 39 Be 0.25000000000000 0.50000000000000 0.50000000000000 9.012 > 33 40 Be 0.75000000000000 0.50000000000000 0.50000000000000 9.012 > 33 41 Be 0.25000000000000 0.25000000000000 0.25000000000000 9.012 > 33 42 Be 0.75000000000000 0.25000000000000 0.25000000000000 9.012 > 33 43 Be 0.25000000000000 0.75000000000000 0.25000000000000 9.012 > 33 44 Be 0.75000000000000 0.75000000000000 0.25000000000000 9.012 > 33 45 Be 0.25000000000000 0.25000000000000 0.75000000000000 9.012 > 33 46 Be 0.75000000000000 0.25000000000000 0.75000000000000 9.012 > 33 47 Be 0.25000000000000 0.75000000000000 0.75000000000000 9.012 > 33 48 Be 0.75000000000000 0.75000000000000 0.75000000000000 9.012 > 33 49 Be 0.00000000000000 0.00000000000000 0.25000000000000 9.012 > 33 50 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 33 51 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 33 52 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 33 53 Be 0.00000000000000 0.00000000000000 0.75000000000000 9.012 > 33 54 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 33 55 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 33 56 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 33 57 Be 0.00000000000000 0.25000000000000 0.00000000000000 9.012 > 33 58 Be 0.50000000000000 0.25000000000000 0.00000000000000 9.012 > 33 59 Be 0.00000000000000 0.75000000000000 0.00000000000000 9.012 > 33 60 Be 0.50000000000000 0.75000000000000 0.00000000000000 9.012 > 33 61 Be 0.00000000000000 0.25000000000000 0.50000000000000 9.012 > 33 62 Be 0.50000000000000 0.25000000000000 0.50000000000000 9.012 > 33 63 Be 0.00000000000000 0.75000000000000 0.50000000000000 9.012 > 33 64 Be 0.50000000000000 0.75000000000000 0.50000000000000 9.012 > 33 65 Ir 0.12500000000000 0.12500000000000 0.37500000000000 192.217 > 65 66 Ir 0.62500000000000 0.12500000000000 0.37500000000000 192.217 > 65 67 Ir 0.12500000000000 0.62500000000000 0.37500000000000 192.217 > 65 68 Ir 0.62500000000000 0.62500000000000 0.37500000000000 192.217 > 65 69 Ir 0.12500000000000 0.12500000000000 0.87500000000000 192.217 > 65 70 Ir 0.62500000000000 0.12500000000000 0.87500000000000 192.217 > 65 71 Ir 0.12500000000000 0.62500000000000 0.87500000000000 192.217 > 65 72 Ir 0.62500000000000 0.62500000000000 0.87500000000000 192.217 > 65 73 Ir 0.12500000000000 0.37500000000000 0.37500000000000 192.217 > 73 74 Ir 0.62500000000000 0.37500000000000 0.37500000000000 192.217 > 73 75 Ir 0.12500000000000 0.87500000000000 0.37500000000000 192.217 > 73 76 Ir 0.62500000000000 0.87500000000000 0.37500000000000 192.217 > 73 77 Ir 0.12500000000000 0.37500000000000 0.87500000000000 192.217 > 73 78 Ir 0.62500000000000 0.37500000000000 0.87500000000000 192.217 > 73 79 Ir 0.12500000000000 0.87500000000000 0.87500000000000 192.217 > 73 80 Ir 0.62500000000000 0.87500000000000 0.87500000000000 192.217 > 73 81 Ir 0.12500000000000 0.37500000000000 0.12500000000000 192.217 > 65 82 Ir 0.62500000000000 0.37500000000000 0.12500000000000 192.217 > 65 83 Ir 0.12500000000000 0.87500000000000 0.12500000000000 192.217 > 65 84 Ir 0.62500000000000 0.87500000000000 0.12500000000000 192.217 > 65 85 Ir 0.12500000000000 0.37500000000000 0.62500000000000 192.217 > 65 86 Ir 0.62500000000000 0.37500000000000 0.62500000000000 192.217 > 65 87 Ir 0.12500000000000 0.87500000000000 0.62500000000000 192.217 > 65 88 Ir 0.62500000000000 0.87500000000000 0.62500000000000 192.217 > 65 89 Ir 0.12500000000000 0.12500000000000 0.12500000000000 192.217 > 73 90 Ir 0.62500000000000 0.12500000000000 0.12500000000000 192.217 > 73 91 Ir 0.12500000000000 0.62500000000000 0.12500000000000 192.217 > 73 92 Ir 0.62500000000000 0.62500000000000 0.12500000000000 192.217 > 73 93 Ir 0.12500000000000 0.12500000000000 0.62500000000000 192.217 > 73 94 Ir 0.62500000000000 0.12500000000000 0.62500000000000 192.217 > 73 95 Ir 0.12500000000000 0.62500000000000 0.62500000000000 192.217 > 73 96 Ir 0.62500000000000 0.62500000000000 0.62500000000000 192.217 > 73 97 Ir 0.37500000000000 0.12500000000000 0.12500000000000 192.217 > 65 98 Ir 0.87500000000000 0.12500000000000 0.12500000000000 192.217 > 65 99 Ir 0.37500000000000 0.62500000000000 0.12500000000000 192.217 > 65 100 Ir 0.87500000000000 0.62500000000000 0.12500000000000 192.217 > 65 101 Ir 0.37500000000000 0.12500000000000 0.62500000000000 192.217 > 65 102 Ir 0.87500000000000 0.12500000000000 0.62500000000000 192.217 > 65 103 Ir 0.37500000000000 0.62500000000000 0.62500000000000 192.217 > 65 104 Ir 0.87500000000000 0.62500000000000 0.62500000000000 192.217 > 65 105 Ir 0.37500000000000 0.37500000000000 0.12500000000000 192.217 > 73 106 Ir 0.87500000000000 0.37500000000000 0.12500000000000 192.217 > 73 107 Ir 0.37500000000000 0.87500000000000 0.12500000000000 192.217 > 73 108 Ir 0.87500000000000 0.87500000000000 0.12500000000000 192.217 > 73 109 Ir 0.37500000000000 0.37500000000000 0.62500000000000 192.217 > 73 110 Ir 0.87500000000000 0.37500000000000 0.62500000000000 192.217 > 73 111 Ir 0.37500000000000 0.87500000000000 0.62500000000000 192.217 > 73 112 Ir 0.87500000000000 0.87500000000000 0.62500000000000 192.217 > 73 113 Ir 0.37500000000000 0.37500000000000 0.37500000000000 192.217 > 65 114 Ir 0.87500000000000 0.37500000000000 0.37500000000000 192.217 > 65 115 Ir 0.37500000000000 0.87500000000000 0.37500000000000 192.217 > 65 116 Ir 0.87500000000000 0.87500000000000 0.37500000000000 192.217 > 65 117 Ir 0.37500000000000 0.37500000000000 0.87500000000000 192.217 > 65 118 Ir 0.87500000000000 0.37500000000000 0.87500000000000 192.217 > 65 119 Ir 0.37500000000000 0.87500000000000 0.87500000000000 192.217 > 65 120 Ir 0.87500000000000 0.87500000000000 0.87500000000000 192.217 > 65 121 Ir 0.37500000000000 0.12500000000000 0.37500000000000 192.217 > 73 122 Ir 0.87500000000000 0.12500000000000 0.37500000000000 192.217 > 73 123 Ir 0.37500000000000 0.62500000000000 0.37500000000000 192.217 > 73 124 Ir 0.87500000000000 0.62500000000000 0.37500000000000 192.217 > 73 125 Ir 0.37500000000000 0.12500000000000 0.87500000000000 192.217 > 73 126 Ir 0.87500000000000 0.12500000000000 0.87500000000000 192.217 > 73 127 Ir 0.37500000000000 0.62500000000000 0.87500000000000 192.217 > 73 128 Ir 0.87500000000000 0.62500000000000 0.87500000000000 192.217 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 182.5506688 0.0000000 0.0000000 0.0000000 182.5506688 0.0000000 0.0000000 0.0000000 182.5506688 -------------------------- Born effective charges -------------------------- 1 Ti 5.3202071 0.0000000 0.0000000 0.0000000 5.3202071 0.0000000 0.0000000 0.0000000 5.3202071 2 Be 2.2769356 0.0000000 0.0000000 0.0000000 2.2769356 0.0000000 0.0000000 0.0000000 2.2769356 3 Ir -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 4 Ir -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 0.0000000 0.0000000 0.0000000 -3.7985714 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xyz) 0.00000004 (xyz) 0.00000004 (xzy) 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: 1.12, Number of G-points: 307, Lambda: 1.58 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: 2.86e-04 0.00e+00 2.54e-05 2.54e-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 5.483 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 10.834 ( 0.000 0.000 0.000) 0.000 10.834 ( 0.000 0.000 0.000) 0.000 10.834 ( 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: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -16.862 16.862 16.862) 29.206 0.583 ( -16.862 16.862 16.862) 29.206 1.070 ( -30.698 30.698 30.698) 53.171 5.440 ( 2.455 -2.455 -2.455) 4.252 5.461 ( 1.290 -1.290 -1.290) 2.234 5.461 ( 1.290 -1.290 -1.290) 2.234 8.524 ( -2.035 2.035 2.035) 3.525 8.524 ( -2.035 2.035 2.035) 3.525 8.939 ( -8.902 8.902 8.902) 15.418 10.848 ( -0.735 0.735 0.735) 1.273 10.848 ( -0.735 0.735 0.735) 1.273 10.908 ( -1.088 1.088 1.088) 1.884 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -15.667 15.667 15.667) 27.136 1.137 ( -15.667 15.667 15.667) 27.136 2.065 ( -27.710 27.710 27.710) 47.994 5.321 ( 4.468 -4.468 -4.468) 7.738 5.392 ( 2.820 -2.820 -2.820) 4.884 5.392 ( 2.820 -2.820 -2.820) 4.884 8.616 ( -3.138 3.138 3.138) 5.435 8.616 ( -3.138 3.138 3.138) 5.435 9.302 ( -11.048 11.048 11.048) 19.136 10.879 ( -1.001 1.001 1.001) 1.733 10.879 ( -1.001 1.001 1.001) 1.733 10.992 ( -4.336 4.336 4.336) 7.510 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -14.237 14.237 14.237) 24.660 1.644 ( -14.237 14.237 14.237) 24.660 2.944 ( -24.016 24.016 24.016) 41.597 5.147 ( 5.574 -5.574 -5.574) 9.655 5.267 ( 4.571 -4.571 -4.571) 7.918 5.267 ( 4.571 -4.571 -4.571) 7.918 8.724 ( -3.065 3.065 3.065) 5.309 8.724 ( -3.065 3.065 3.065) 5.309 9.614 ( -7.000 7.000 7.000) 12.124 10.909 ( -0.675 0.675 0.675) 1.169 10.909 ( -0.675 0.675 0.675) 1.169 11.213 ( -8.252 8.252 8.252) 14.293 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -12.894 12.894 12.894) 22.333 2.105 ( -12.894 12.894 12.894) 22.333 3.687 ( -19.484 19.484 19.484) 33.747 4.960 ( 5.119 -5.119 -5.119) 8.866 5.083 ( 6.225 -6.225 -6.225) 10.782 5.083 ( 6.225 -6.225 -6.225) 10.782 8.815 ( -2.243 2.243 2.243) 3.885 8.815 ( -2.243 2.243 2.243) 3.885 9.800 ( -4.609 4.609 4.609) 7.982 10.921 ( -0.061 0.061 0.061) 0.105 10.921 ( -0.061 0.061 0.061) 0.105 11.492 ( -7.166 7.166 7.166) 12.413 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -11.486 11.486 11.486) 19.895 2.519 ( -11.486 11.486 11.486) 19.895 4.229 ( -11.293 11.293 11.293) 19.560 4.843 ( 0.593 -0.593 -0.593) 1.028 4.851 ( 7.259 -7.259 -7.259) 12.573 4.851 ( 7.259 -7.259 -7.259) 12.573 8.875 ( -1.282 1.282 1.282) 2.221 8.875 ( -1.282 1.282 1.282) 2.221 9.968 ( -5.647 5.647 5.647) 9.781 10.915 ( 0.403 -0.403 -0.403) 0.698 10.915 ( 0.403 -0.403 -0.403) 0.698 11.651 ( -1.896 1.896 1.896) 3.285 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( -9.161 9.161 9.161) 15.868 2.875 ( -9.161 9.161 9.161) 15.868 4.396 ( -0.102 0.102 0.102) 0.176 4.606 ( 6.835 -6.835 -6.835) 11.839 4.606 ( 6.835 -6.835 -6.835) 11.839 4.975 ( -6.719 6.719 6.719) 11.638 8.905 ( -0.571 0.571 0.571) 0.989 8.905 ( -0.571 0.571 0.571) 0.989 10.186 ( -6.926 6.926 6.926) 11.995 10.898 ( 0.477 -0.477 -0.477) 0.826 10.898 ( 0.477 -0.477 -0.477) 0.826 11.625 ( 2.966 -2.966 -2.966) 5.136 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -3.985 3.985 3.985) 6.902 3.109 ( -3.985 3.985 3.985) 6.902 4.370 ( 0.695 -0.695 -0.695) 1.203 4.423 ( 3.241 -3.241 -3.241) 5.614 4.423 ( 3.241 -3.241 -3.241) 5.614 5.158 ( -3.068 3.068 3.068) 5.314 8.917 ( -0.151 0.151 0.151) 0.262 8.917 ( -0.151 0.151 0.151) 0.262 10.390 ( -3.962 3.962 3.962) 6.862 10.886 ( 0.203 -0.203 -0.203) 0.352 10.886 ( 0.203 -0.203 -0.203) 0.352 11.507 ( 2.755 -2.755 -2.755) 4.772 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 -0.000 30.694) 30.694 0.707 ( 0.000 -0.000 30.694) 30.694 1.195 ( 0.000 -0.000 51.153) 51.153 5.436 ( -0.000 0.000 -4.117) 4.117 5.436 ( -0.000 0.000 -4.117) 4.117 5.460 ( -0.000 0.000 -2.068) 2.068 8.516 ( 0.000 -0.000 2.427) 2.427 8.516 ( 0.000 -0.000 2.427) 2.427 9.022 ( 0.000 -0.000 19.472) 19.472 10.849 ( 0.000 -0.000 1.261) 1.261 10.849 ( 0.000 -0.000 1.261) 1.261 10.927 ( 0.000 -0.000 3.983) 3.983 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -5.951 5.951 26.917) 28.202 1.139 ( -7.537 7.537 26.956) 28.987 1.957 ( -15.954 15.954 42.374) 48.006 5.344 ( 2.749 -2.749 -6.115) 7.246 5.366 ( 1.020 -1.020 -6.262) 6.427 5.419 ( 1.168 -1.168 -3.266) 3.660 8.575 ( -2.161 2.161 3.214) 4.435 8.589 ( -2.977 2.977 3.070) 5.210 9.304 ( -4.160 4.160 18.892) 19.786 10.873 ( -0.559 0.559 1.483) 1.681 10.876 ( -0.747 0.747 1.566) 1.889 11.013 ( -1.224 1.224 10.254) 10.399 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -8.612 8.612 21.881) 25.042 1.617 ( -9.316 9.316 23.063) 26.560 2.785 ( -18.345 18.345 33.731) 42.555 5.184 ( 4.252 -4.252 -7.622) 9.709 5.246 ( 2.300 -2.300 -8.514) 9.114 5.327 ( 3.123 -3.123 -4.583) 6.365 8.675 ( -3.111 3.111 3.265) 5.479 8.698 ( -3.254 3.254 2.998) 5.492 9.567 ( -4.524 4.524 8.551) 10.680 10.902 ( -0.578 0.578 1.083) 1.357 10.912 ( -0.675 0.675 1.658) 1.913 11.233 ( -3.432 3.432 18.546) 19.171 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -9.478 9.478 17.997) 22.440 2.074 ( -9.336 9.336 20.150) 24.091 3.529 ( -16.947 16.947 26.383) 35.644 4.994 ( 4.389 -4.389 -7.880) 10.031 5.070 ( 3.666 -3.666 -10.534) 11.741 5.173 ( 5.149 -5.149 -5.952) 9.405 8.778 ( -2.795 2.795 2.735) 4.807 8.793 ( -2.450 2.450 2.104) 4.054 9.710 ( -4.760 4.760 -0.154) 6.734 10.919 ( -0.178 0.178 0.274) 0.372 10.940 ( -0.007 0.007 2.034) 2.034 11.537 ( -2.509 2.509 20.288) 20.596 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( -9.594 9.594 15.177) 20.357 2.493 ( -8.665 8.665 17.658) 21.493 4.121 ( -12.163 12.163 17.482) 24.526 4.837 ( 1.707 -1.707 -5.124) 5.664 4.847 ( 4.699 -4.699 -11.738) 13.489 4.964 ( 6.740 -6.740 -6.813) 11.716 8.854 ( -1.525 1.525 0.791) 2.297 8.857 ( -1.781 1.781 1.942) 3.181 9.818 ( -7.286 7.286 -3.635) 10.926 10.916 ( 0.247 -0.247 -0.514) 0.621 10.962 ( 0.831 -0.831 3.761) 3.940 11.749 ( 2.170 -2.170 15.087) 15.396 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( -8.804 8.804 12.931) 17.951 2.856 ( -7.086 7.086 14.396) 17.541 4.378 ( -1.127 1.127 0.633) 1.715 4.606 ( 4.688 -4.688 -11.168) 12.988 4.728 ( 7.234 -7.234 -6.093) 11.908 4.892 ( -6.589 6.589 5.438) 10.789 8.884 ( -1.024 1.024 -0.337) 1.487 8.902 ( -0.736 0.736 1.107) 1.520 9.965 ( -10.298 10.298 -6.142) 15.805 10.899 ( 0.362 -0.362 -0.960) 1.088 10.998 ( 1.616 -1.616 8.155) 8.469 11.770 ( 7.364 -7.364 8.212) 13.263 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( -5.673 5.673 10.372) 13.113 3.110 ( -3.212 3.212 7.902) 9.115 4.320 ( 0.972 -0.972 -6.831) 6.968 4.415 ( 2.208 -2.208 -6.722) 7.412 4.531 ( 5.285 -5.285 -1.970) 7.729 5.108 ( -5.013 5.013 4.546) 8.422 8.898 ( -0.874 0.874 -0.841) 1.495 8.918 ( -0.065 0.065 0.319) 0.332 10.116 ( -10.845 10.845 -11.329) 19.067 10.882 ( 0.094 -0.094 -0.995) 1.004 11.080 ( 3.000 -3.000 15.041) 15.628 11.637 ( 8.903 -8.903 3.480) 13.063 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( 3.358 -3.358 -2.522) 5.377 3.204 ( 2.264 -2.264 5.527) 6.387 4.253 ( -3.111 3.111 -6.239) 7.635 4.395 ( -3.040 3.040 2.017) 4.749 4.460 ( 1.314 -1.314 2.157) 2.847 5.176 ( 0.838 -0.838 -1.479) 1.896 8.905 ( -0.647 0.647 -0.860) 1.255 8.916 ( 0.184 -0.184 -0.335) 0.425 10.167 ( -7.317 7.317 -16.712) 19.656 10.875 ( -0.396 0.396 -0.740) 0.928 11.140 ( 8.875 -8.875 15.345) 19.825 11.548 ( 1.455 -1.455 6.439) 6.759 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 8.055 -8.055 -9.313) 14.713 3.080 ( 10.468 -10.468 -0.156) 14.804 4.326 ( -5.810 5.810 -1.786) 8.408 4.513 ( -3.310 3.310 3.548) 5.874 4.566 ( -6.329 6.329 7.359) 11.587 5.043 ( 6.109 -6.109 -6.853) 11.027 8.904 ( 0.109 -0.109 -0.837) 0.851 8.904 ( 0.124 -0.124 -0.829) 0.848 10.076 ( -2.306 2.306 -17.290) 17.595 10.883 ( -0.830 0.830 -0.382) 1.235 11.059 ( 8.358 -8.358 8.819) 14.748 11.674 ( -0.871 0.871 11.312) 11.379 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 10.390 -10.390 -11.391) 18.592 2.774 ( 14.357 -14.357 -2.780) 20.493 4.345 ( 5.386 -5.386 -3.775) 8.501 4.689 ( -8.438 8.438 2.681) 12.230 4.810 ( -6.918 6.918 8.154) 12.736 4.833 ( 2.434 -2.434 -5.290) 6.311 8.882 ( 0.908 -0.908 -1.571) 2.029 8.885 ( 0.684 -0.684 -0.921) 1.336 9.918 ( 0.103 -0.103 -13.404) 13.405 10.901 ( -0.918 0.918 -0.101) 1.303 10.994 ( 4.511 -4.511 5.183) 8.220 11.763 ( 3.739 -3.739 8.288) 9.831 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 12.083 -12.083 -11.313) 20.493 2.387 ( 16.437 -16.437 -3.651) 23.530 3.950 ( 18.971 -18.971 -11.811) 29.313 4.876 ( -5.805 5.805 1.776) 8.399 4.922 ( -9.041 9.041 1.846) 12.919 5.047 ( -6.195 6.195 6.899) 11.151 8.824 ( 1.953 -1.953 -2.899) 4.004 8.849 ( 1.658 -1.658 -0.978) 2.540 9.787 ( 0.675 -0.675 -8.389) 8.443 10.918 ( -0.485 0.485 -0.029) 0.686 10.962 ( 2.466 -2.466 2.593) 4.345 11.672 ( 9.849 -9.849 2.869) 14.221 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 14.014 -14.014 -10.046) 22.220 1.953 ( 18.151 -18.151 -3.786) 25.947 3.298 ( 25.259 -25.259 -13.515) 38.192 5.057 ( -6.890 6.890 3.399) 10.319 5.129 ( -7.833 7.833 0.678) 11.099 5.239 ( -4.830 4.830 4.754) 8.322 8.731 ( 2.680 -2.680 -3.974) 5.491 8.785 ( 3.022 -3.022 -0.956) 4.379 9.676 ( 3.347 -3.347 -4.814) 6.752 10.919 ( 0.347 -0.347 -0.157) 0.515 10.934 ( 1.779 -1.779 0.766) 2.630 11.409 ( 13.155 -13.155 -1.093) 18.636 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 16.460 -16.460 -7.191) 24.363 1.482 ( 19.907 -19.907 -3.013) 28.314 2.522 ( 30.538 -30.538 -11.028) 44.573 5.244 ( -6.080 6.080 2.930) 9.084 5.287 ( -5.956 5.956 -0.453) 8.436 5.371 ( -3.283 3.283 2.324) 5.192 8.624 ( 2.839 -2.839 -3.344) 5.225 8.693 ( 4.090 -4.090 -0.703) 5.827 9.485 ( 10.028 -10.028 -3.179) 14.533 10.898 ( 1.572 -1.572 -0.166) 2.230 10.899 ( 1.106 -1.106 -0.247) 1.584 11.118 ( 9.907 -9.907 -1.369) 14.078 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 18.875 -18.875 0.000) 26.693 0.994 ( 21.346 -21.346 0.000) 30.188 1.700 ( 35.191 -35.191 0.000) 49.768 5.384 ( -4.286 4.286 0.000) 6.061 5.392 ( -3.997 3.997 0.000) 5.653 5.442 ( -1.925 1.925 0.000) 2.722 8.543 ( 2.294 -2.294 0.000) 3.244 8.594 ( 4.026 -4.026 0.000) 5.694 9.176 ( 14.102 -14.102 0.000) 19.943 10.864 ( 1.235 -1.235 0.000) 1.746 10.869 ( 1.289 -1.289 0.000) 1.823 10.956 ( 4.060 -4.060 0.000) 5.741 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 -0.000 28.453) 28.453 1.378 ( 0.000 -0.000 28.453) 28.453 2.291 ( 0.000 -0.000 45.389) 45.389 5.296 ( -0.000 0.000 -8.201) 8.201 5.296 ( -0.000 0.000 -8.201) 8.201 5.384 ( -0.000 0.000 -4.803) 4.803 8.593 ( 0.000 -0.000 4.237) 4.237 8.593 ( 0.000 -0.000 4.237) 4.237 9.464 ( 0.000 -0.000 14.314) 14.314 10.886 ( 0.000 -0.000 1.807) 1.807 10.886 ( 0.000 -0.000 1.807) 1.807 11.168 ( 0.000 -0.000 20.020) 20.020 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -2.441 2.441 26.126) 26.353 1.742 ( -4.350 4.350 25.820) 26.543 2.891 ( -8.910 8.910 39.369) 41.336 5.163 ( 2.461 -2.461 -9.840) 10.437 5.179 ( 1.185 -1.185 -10.227) 10.364 5.309 ( 1.079 -1.079 -6.530) 6.706 8.664 ( -1.644 1.644 4.484) 5.050 8.671 ( -2.143 2.143 4.134) 5.126 9.579 ( -1.157 1.157 2.890) 3.321 10.908 ( -0.176 0.176 1.491) 1.512 10.914 ( -0.672 0.672 1.718) 1.963 11.464 ( -0.680 0.680 29.529) 29.544 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( -4.224 4.224 23.114) 23.874 2.139 ( -6.276 6.276 22.541) 24.225 3.532 ( -11.502 11.502 31.567) 35.511 4.978 ( 3.322 -3.322 -10.451) 11.458 5.011 ( 2.466 -2.466 -12.058) 12.553 5.182 ( 2.815 -2.815 -8.222) 9.136 8.758 ( -2.191 2.191 3.941) 5.014 8.765 ( -2.244 2.244 3.115) 4.447 9.596 ( -2.486 2.486 -5.637) 6.643 10.922 ( 0.066 -0.066 0.640) 0.647 10.953 ( -0.897 0.897 1.939) 2.317 11.817 ( 0.918 -0.918 30.755) 30.783 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -5.329 5.329 20.434) 21.779 2.527 ( -6.836 6.836 19.459) 21.728 4.093 ( -9.927 9.927 22.473) 26.498 4.799 ( 3.524 -3.524 -13.152) 14.064 4.800 ( 1.882 -1.882 -8.727) 9.123 4.999 ( 4.416 -4.416 -9.245) 11.156 8.833 ( -1.291 1.291 1.677) 2.480 8.843 ( -1.761 1.761 2.918) 3.836 9.597 ( -5.517 5.517 -9.169) 12.039 10.918 ( 0.434 -0.434 -0.337) 0.700 11.003 ( -1.025 1.025 3.527) 3.813 12.069 ( 5.310 -5.310 24.887) 25.995 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -5.775 5.775 18.236) 19.981 2.879 ( -6.150 6.150 15.971) 18.186 4.377 ( -0.188 0.188 2.369) 2.384 4.566 ( 3.742 -3.742 -12.673) 13.733 4.774 ( 1.574 -1.574 -6.159) 6.549 4.811 ( -2.790 2.790 1.783) 4.330 8.862 ( -0.542 0.542 0.123) 0.776 8.899 ( -0.861 0.861 1.745) 2.129 9.650 ( -8.789 8.789 -10.332) 16.163 10.898 ( 0.580 -0.580 -1.048) 1.331 11.090 ( -1.538 1.538 7.313) 7.629 12.125 ( 10.629 -10.629 16.830) 22.565 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -4.964 4.964 16.261) 17.712 3.140 ( -3.091 3.091 9.994) 10.908 4.280 ( 3.061 -3.061 -7.964) 9.065 4.372 ( 1.756 -1.756 -8.796) 9.140 4.596 ( 3.907 -3.907 -5.342) 7.685 5.040 ( -6.171 6.171 6.148) 10.675 8.870 ( -0.601 0.601 -0.751) 1.134 8.922 ( -0.026 0.026 0.641) 0.642 9.741 ( -9.956 9.956 -12.057) 18.537 10.873 ( 0.343 -0.343 -1.334) 1.419 11.248 ( -2.332 2.332 12.747) 13.167 11.986 ( 14.355 -14.355 9.950) 22.609 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( 3.155 -3.155 0.080) 4.462 3.334 ( -0.217 0.217 13.055) 13.059 4.129 ( 0.148 -0.148 -8.914) 8.916 4.332 ( -3.308 3.308 -0.396) 4.695 4.497 ( 1.424 -1.424 -1.465) 2.491 5.164 ( -1.186 1.186 0.284) 1.702 8.877 ( -0.857 0.857 -0.807) 1.456 8.919 ( 0.406 -0.406 -0.222) 0.616 9.804 ( -8.395 8.395 -14.379) 18.647 10.856 ( -0.210 0.210 -1.253) 1.288 11.462 ( 0.198 -0.198 16.983) 16.985 11.750 ( 12.073 -12.073 5.792) 18.030 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( 8.038 -8.038 -6.582) 13.136 3.334 ( 9.339 -9.339 5.050) 14.140 4.145 ( -7.188 7.188 -2.236) 10.408 4.487 ( -6.913 6.913 5.179) 11.064 4.493 ( -1.369 1.369 0.625) 2.034 5.095 ( 4.591 -4.591 -5.410) 8.451 8.887 ( -0.611 0.611 -0.589) 1.046 8.904 ( 0.421 -0.421 -0.690) 0.912 9.791 ( -5.406 5.406 -15.231) 17.042 10.855 ( -0.853 0.853 -0.948) 1.535 11.406 ( 13.275 -13.275 7.778) 20.321 11.792 ( -2.099 2.099 13.518) 13.840 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 10.419 -10.419 -8.033) 16.782 3.086 ( 14.027 -14.027 0.319) 19.839 4.326 ( -6.307 6.307 2.197) 9.186 4.570 ( -4.333 4.333 1.547) 6.320 4.723 ( -7.811 7.811 5.951) 12.548 4.859 ( 7.536 -7.536 -9.106) 14.018 8.884 ( 0.439 -0.439 -0.757) 0.979 8.886 ( 0.377 -0.377 -0.759) 0.927 9.721 ( -3.183 3.183 -13.056) 13.810 10.872 ( -1.285 1.285 -0.558) 1.902 11.214 ( 9.472 -9.472 4.942) 14.278 11.952 ( 1.796 -1.796 11.585) 11.861 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 11.969 -11.969 -6.938) 18.293 2.737 ( 16.237 -16.237 -0.784) 22.976 4.254 ( 14.856 -14.856 -3.531) 21.304 4.718 ( -7.867 7.867 -0.500) 11.137 4.754 ( -6.302 6.302 -1.132) 8.984 4.958 ( -7.400 7.400 4.623) 11.440 8.844 ( 1.978 -1.978 -1.534) 3.190 8.867 ( 0.776 -0.776 -0.602) 1.251 9.663 ( -2.566 2.566 -8.250) 9.012 10.897 ( -1.211 1.211 -0.229) 1.728 11.088 ( 5.808 -5.808 2.889) 8.707 11.944 ( 8.193 -8.193 6.532) 13.302 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 13.532 -13.532 -4.323) 19.620 2.341 ( 17.876 -17.876 -0.777) 25.293 3.749 ( 23.251 -23.251 -4.960) 33.254 4.908 ( -8.528 8.528 0.875) 12.092 4.942 ( -8.681 8.681 0.239) 12.279 5.154 ( -6.264 6.264 2.443) 9.190 8.765 ( 3.117 -3.117 -1.738) 4.739 8.833 ( 1.828 -1.828 -0.368) 2.612 9.647 ( -1.397 1.397 -3.295) 3.842 10.916 ( -0.532 0.532 -0.070) 0.755 11.006 ( 3.610 -3.610 1.061) 5.214 11.735 ( 13.905 -13.905 1.846) 19.751 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 15.290 -15.290 0.000) 21.623 1.915 ( 19.247 -19.247 0.000) 27.219 3.134 ( 27.946 -27.946 0.000) 39.522 5.105 ( -7.842 7.842 0.000) 11.090 5.126 ( -7.534 7.534 0.000) 10.654 5.293 ( -4.770 4.770 0.000) 6.745 8.677 ( 3.403 -3.403 0.000) 4.812 8.774 ( 3.191 -3.191 0.000) 4.513 9.619 ( 3.088 -3.088 0.000) 4.367 10.917 ( 0.439 -0.439 0.000) 0.621 10.944 ( 2.419 -2.419 0.000) 3.421 11.402 ( 14.996 -14.996 0.000) 21.208 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 0.000 -0.000 25.098) 25.098 1.986 ( 0.000 -0.000 25.098) 25.098 3.245 ( 0.000 -0.000 38.836) 38.836 5.067 ( -0.000 0.000 -11.975) 11.975 5.067 ( -0.000 0.000 -11.975) 11.975 5.237 ( -0.000 0.000 -8.202) 8.202 8.701 ( 0.000 -0.000 5.066) 5.066 8.701 ( 0.000 -0.000 5.066) 5.066 9.552 ( -0.000 0.000 -5.559) 5.559 10.924 ( 0.000 -0.000 1.370) 1.370 10.924 ( 0.000 -0.000 1.370) 1.370 11.838 ( 0.000 -0.000 36.066) 36.066 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -1.574 1.574 23.086) 23.193 2.293 ( -2.942 2.942 22.640) 23.019 3.721 ( -4.854 4.854 33.770) 34.460 4.903 ( 1.652 -1.652 -12.999) 13.207 4.908 ( 1.234 -1.234 -13.533) 13.646 5.122 ( 1.158 -1.158 -9.958) 10.092 8.771 ( -1.048 1.048 4.787) 5.011 8.771 ( -1.061 1.061 4.608) 4.847 9.462 ( -0.979 0.979 -11.392) 11.476 10.934 ( 0.208 -0.208 0.697) 0.756 10.948 ( -0.939 0.939 1.118) 1.736 12.232 ( 1.826 -1.826 35.208) 35.302 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -2.925 2.925 21.257) 21.655 2.621 ( -4.609 4.609 19.721) 20.770 4.190 ( -5.695 5.695 26.046) 27.262 4.709 ( 2.291 -2.291 -14.415) 14.774 4.720 ( 1.259 -1.259 -11.933) 12.065 4.960 ( 2.471 -2.471 -11.118) 11.654 8.839 ( -0.683 0.683 3.193) 3.336 8.847 ( -1.213 1.213 3.821) 4.188 9.366 ( -3.589 3.589 -13.373) 14.304 10.928 ( 0.612 -0.612 -0.194) 0.886 10.997 ( -2.085 2.085 1.885) 3.499 12.512 ( 6.077 -6.077 28.864) 30.116 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( -3.799 3.799 19.708) 20.427 2.937 ( -4.959 4.959 16.419) 17.854 4.425 ( 2.426 -2.426 0.416) 3.455 4.488 ( 2.691 -2.691 -13.918) 14.429 4.690 ( -4.280 4.280 1.263) 6.182 4.788 ( 0.829 -0.829 -4.841) 4.981 8.864 ( 0.235 -0.235 0.436) 0.548 8.905 ( -0.689 0.689 2.523) 2.705 9.344 ( -7.081 7.081 -11.678) 15.384 10.904 ( 0.889 -0.889 -0.905) 1.548 11.095 ( -3.716 3.716 4.424) 6.870 12.594 ( 11.436 -11.436 20.518) 26.126 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( -2.984 2.984 11.274) 12.038 3.193 ( -4.082 4.082 18.257) 19.148 4.278 ( 4.508 -4.508 -7.954) 10.193 4.296 ( 1.247 -1.247 -10.581) 10.726 4.583 ( 1.824 -1.824 -8.342) 8.732 4.984 ( -5.597 5.597 8.522) 11.631 8.852 ( -0.156 0.156 -1.637) 1.652 8.933 ( 0.097 -0.097 1.213) 1.221 9.406 ( -8.483 8.483 -9.762) 15.467 10.871 ( 0.818 -0.818 -1.242) 1.697 11.273 ( -5.675 5.675 8.340) 11.574 12.468 ( 16.033 -16.033 12.941) 26.107 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 2.626 -2.626 2.313) 4.375 3.476 ( -2.774 2.774 16.924) 17.373 4.072 ( 4.239 -4.239 -9.393) 11.143 4.238 ( -3.441 3.441 -2.726) 5.579 4.485 ( 0.415 -0.415 -4.663) 4.700 5.138 ( -2.171 2.171 2.394) 3.893 8.846 ( -1.059 1.059 -1.685) 2.254 8.931 ( 0.695 -0.695 0.152) 0.995 9.482 ( -7.572 7.572 -9.697) 14.446 10.843 ( 0.363 -0.363 -1.241) 1.343 11.533 ( -6.849 6.849 11.737) 15.218 12.189 ( 18.143 -18.143 7.554) 26.747 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 7.605 -7.605 -4.028) 11.484 3.609 ( 7.598 -7.598 9.094) 14.076 3.974 ( -5.188 5.188 -2.624) 7.792 4.372 ( -7.255 7.255 2.992) 10.687 4.453 ( -1.226 1.226 -2.679) 3.191 5.129 ( 2.678 -2.678 -2.900) 4.770 8.860 ( -1.364 1.364 -0.807) 2.091 8.911 ( 0.819 -0.819 -0.447) 1.242 9.519 ( -5.499 5.499 -9.985) 12.657 10.829 ( -0.354 0.354 -1.015) 1.132 11.793 ( 4.430 -4.430 10.884) 12.559 11.880 ( 6.702 -6.702 6.041) 11.239 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 10.023 -10.023 -4.881) 14.991 3.402 ( 12.924 -12.924 0.954) 18.302 4.181 ( -8.871 8.871 5.000) 13.506 4.482 ( -3.685 3.685 -1.799) 5.513 4.594 ( -8.384 8.384 3.665) 12.410 4.956 ( 7.960 -7.960 -5.942) 12.729 8.880 ( -0.577 0.577 -0.116) 0.825 8.889 ( 0.560 -0.560 -0.541) 0.959 9.514 ( -3.768 3.768 -8.698) 10.201 10.836 ( -1.094 1.094 -0.651) 1.678 11.527 ( 13.940 -13.940 3.394) 20.005 12.065 ( -2.740 2.740 9.175) 9.959 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 11.423 -11.423 -3.134) 16.456 3.089 ( 14.978 -14.978 -0.012) 21.182 4.429 ( -5.600 5.600 6.364) 10.160 4.582 ( -6.645 6.645 -1.349) 9.494 4.657 ( 10.181 -10.181 -7.087) 16.048 4.818 ( -8.297 8.297 2.222) 11.943 8.873 ( 1.191 -1.191 -0.227) 1.700 8.874 ( 0.392 -0.392 -0.315) 0.638 9.514 ( -3.464 3.464 -4.804) 6.861 10.862 ( -1.515 1.515 -0.258) 2.159 11.288 ( 9.672 -9.672 1.656) 13.778 12.143 ( 3.128 -3.128 4.589) 6.374 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 12.530 -12.530 0.000) 17.720 2.729 ( 16.651 -16.651 0.000) 23.548 4.211 ( 19.328 -19.328 0.000) 27.334 4.702 ( -9.566 9.566 0.000) 13.528 4.751 ( -8.315 8.315 0.000) 11.760 5.011 ( -7.515 7.515 0.000) 10.628 8.824 ( 2.706 -2.706 0.000) 3.827 8.860 ( 0.795 -0.795 0.000) 1.125 9.567 ( -3.397 3.397 0.000) 4.804 10.894 ( -1.316 1.316 0.000) 1.861 11.121 ( 6.114 -6.114 0.000) 8.647 12.022 ( 9.611 -9.611 0.000) 13.592 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 0.000 -0.000 21.021) 21.021 2.509 ( 0.000 -0.000 21.021) 21.021 4.048 ( 0.000 -0.000 32.090) 32.090 4.761 ( -0.000 0.000 -14.789) 14.789 4.761 ( -0.000 0.000 -14.789) 14.789 5.014 ( -0.000 0.000 -11.320) 11.320 8.815 ( 0.000 -0.000 4.889) 4.889 8.815 ( 0.000 -0.000 4.889) 4.889 9.296 ( -0.000 0.000 -15.520) 15.520 10.943 ( 0.000 -0.000 0.292) 0.292 10.943 ( 0.000 -0.000 0.292) 0.292 12.653 ( 0.000 -0.000 33.645) 33.645 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -1.788 1.788 19.114) 19.280 2.761 ( -2.261 2.261 18.598) 18.871 4.412 ( -1.712 1.712 26.789) 26.898 4.577 ( 1.055 -1.055 -15.398) 15.470 4.586 ( 0.164 -0.164 -14.356) 14.358 4.867 ( 1.129 -1.129 -12.211) 12.315 8.870 ( -0.081 0.081 3.633) 3.635 8.874 ( -0.487 0.487 4.224) 4.280 9.132 ( -2.202 2.202 -16.341) 16.635 10.938 ( 0.462 -0.462 -0.349) 0.741 10.963 ( -1.697 1.697 0.208) 2.409 12.959 ( 4.245 -4.245 27.833) 28.473 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( -3.297 3.297 17.690) 18.294 3.024 ( -3.526 3.526 15.759) 16.529 4.374 ( 1.581 -1.581 -14.796) 14.964 4.411 ( 0.745 -0.745 -11.584) 11.632 4.664 ( 2.009 -2.009 -5.391) 6.094 4.773 ( -2.961 2.961 12.611) 13.288 8.860 ( 0.474 -0.474 -4.948) 4.993 8.926 ( -0.329 0.329 3.062) 3.097 9.081 ( -5.572 5.572 -7.477) 10.863 10.915 ( 0.904 -0.904 -0.861) 1.542 11.036 ( -4.151 4.151 1.506) 6.061 13.073 ( 9.830 -9.830 20.219) 24.537 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( -2.783 2.783 11.694) 12.339 3.299 ( -4.082 4.082 16.195) 17.193 4.189 ( 0.661 -0.661 -11.956) 11.992 4.271 ( 1.986 -1.986 -8.771) 9.209 4.505 ( 1.275 -1.275 -10.090) 10.249 5.003 ( -2.574 2.574 11.787) 12.336 8.789 ( -1.546 1.546 -7.968) 8.263 8.954 ( 0.262 -0.262 1.754) 1.793 9.164 ( -5.908 5.908 -2.682) 8.775 10.880 ( 1.096 -1.096 -1.052) 1.873 11.194 ( -7.135 7.135 4.048) 10.872 12.975 ( 15.202 -15.202 12.964) 25.105 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.369 ( 1.824 -1.824 4.154) 4.890 3.569 ( -4.589 4.589 13.996) 15.427 4.103 ( 5.389 -5.389 -6.131) 9.781 4.116 ( -3.473 3.473 -4.897) 6.935 4.408 ( -1.147 1.147 -7.188) 7.368 5.139 ( -1.000 1.000 4.940) 5.139 8.762 ( -3.036 3.036 -5.965) 7.349 8.954 ( 0.915 -0.915 0.623) 1.436 9.264 ( -5.249 5.249 -2.580) 7.859 10.845 ( 0.930 -0.930 -0.966) 1.632 11.446 ( -9.568 9.568 6.455) 14.992 12.698 ( 18.841 -18.841 7.387) 27.650 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.274 ( 6.729 -6.729 -1.747) 9.675 3.824 ( -5.475 5.475 11.041) 13.485 3.898 ( 7.803 -7.803 -3.320) 11.524 4.228 ( -7.383 7.383 0.950) 10.484 4.375 ( -1.801 1.801 -5.218) 5.806 5.158 ( 1.641 -1.641 -0.158) 2.327 8.787 ( -3.503 3.503 -3.029) 5.806 8.931 ( 1.237 -1.237 -0.067) 1.750 9.334 ( -3.933 3.933 -3.406) 6.522 10.820 ( 0.402 -0.402 -0.726) 0.922 11.750 ( -9.979 9.979 6.911) 15.714 12.318 ( 19.712 -19.712 3.781) 28.133 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 9.163 -9.163 -2.083) 13.125 3.672 ( 10.298 -10.298 -0.826) 14.587 4.066 ( -6.895 6.895 6.864) 11.924 4.372 ( -2.813 2.813 -3.934) 5.595 4.430 ( -8.596 8.596 1.531) 12.253 5.065 ( 5.391 -5.391 -1.979) 7.876 8.841 ( -2.731 2.731 -0.698) 3.925 8.902 ( 1.053 -1.053 -0.220) 1.505 9.371 ( -2.844 2.844 -3.129) 5.096 10.813 ( -0.386 0.386 -0.386) 0.669 11.916 ( 17.568 -17.568 1.916) 24.919 12.024 ( -7.439 7.439 4.235) 11.341 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 10.546 -10.546 0.000) 14.914 3.406 ( 12.919 -12.919 0.000) 18.270 4.282 ( -8.448 8.448 0.000) 11.947 4.432 ( -4.868 4.868 0.000) 6.884 4.637 ( -8.731 8.731 0.000) 12.348 4.878 ( 9.824 -9.824 0.000) 13.893 8.879 ( -0.740 0.740 0.000) 1.047 8.882 ( 0.602 -0.602 0.000) 0.852 9.413 ( -2.960 2.960 0.000) 4.186 10.829 ( -1.161 1.161 0.000) 1.642 11.565 ( 13.976 -13.976 0.000) 19.764 12.173 ( -2.866 2.866 0.000) 4.053 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 0.000 -0.000 16.659) 16.659 2.936 ( 0.000 -0.000 16.659) 16.659 4.412 ( -0.000 0.000 -15.742) 15.742 4.412 ( -0.000 0.000 -15.742) 15.742 4.693 ( 0.000 -0.000 24.753) 24.753 4.739 ( -0.000 0.000 -12.511) 12.511 8.904 ( -0.000 0.000 -18.077) 18.077 8.916 ( 0.000 -0.000 3.930) 3.930 8.916 ( 0.000 -0.000 3.930) 3.930 10.937 ( -0.000 0.000 -0.707) 0.707 10.937 ( -0.000 0.000 -0.707) 0.707 13.303 ( 0.000 -0.000 23.319) 23.319 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( -1.828 1.828 14.375) 14.606 3.140 ( -2.352 2.352 14.869) 15.237 4.228 ( 0.603 -0.603 -15.025) 15.049 4.248 ( -1.050 1.050 -14.481) 14.557 4.588 ( 1.129 -1.129 -11.654) 11.763 4.950 ( -0.084 0.084 19.681) 19.681 8.718 ( -1.159 1.159 -15.934) 16.018 8.957 ( -0.037 0.037 3.063) 3.063 8.980 ( -2.075 2.075 2.699) 3.987 10.922 ( 0.542 -0.542 -0.965) 1.232 10.959 ( -2.761 2.761 -0.427) 3.928 13.468 ( 5.845 -5.845 17.134) 19.024 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.332 ( -2.273 2.273 11.501) 11.941 3.373 ( -3.918 3.918 13.253) 14.365 4.058 ( 0.131 -0.131 -12.697) 12.699 4.143 ( -2.616 2.616 -11.197) 11.792 4.433 ( 1.854 -1.854 -9.452) 9.809 5.130 ( 0.732 -0.732 13.154) 13.194 8.606 ( -3.260 3.260 -12.471) 13.295 8.983 ( 0.345 -0.345 1.929) 1.990 9.070 ( -3.250 3.250 2.213) 5.102 10.893 ( 0.951 -0.951 -0.939) 1.640 11.064 ( -6.362 6.362 0.942) 9.046 13.424 ( 12.000 -12.000 10.948) 20.195 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 0.996 -0.996 5.763) 5.933 3.599 ( -4.126 4.126 9.766) 11.377 3.972 ( -3.345 3.345 -6.766) 8.256 4.105 ( -1.613 1.613 -5.028) 5.521 4.304 ( 0.738 -0.738 -7.338) 7.412 5.213 ( 1.651 -1.651 6.497) 6.904 8.584 ( -4.923 4.923 -7.946) 10.565 8.984 ( 0.932 -0.932 0.867) 1.577 9.168 ( -3.446 3.446 1.362) 5.061 10.860 ( 1.117 -1.117 -0.687) 1.722 11.269 ( -9.917 9.917 2.402) 14.229 13.185 ( 17.073 -17.073 5.874) 24.849 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.405 ( 5.560 -5.560 0.064) 7.864 3.764 ( -3.878 3.878 2.736) 6.129 4.063 ( -7.306 7.306 -0.585) 10.348 4.075 ( 4.069 -4.069 4.147) 7.093 4.251 ( -3.076 3.076 -6.613) 7.916 5.210 ( 2.348 -2.348 1.505) 3.646 8.641 ( -5.587 5.587 -3.357) 8.585 8.963 ( 1.393 -1.393 0.176) 1.977 9.248 ( -2.764 2.764 0.167) 3.912 10.830 ( 0.959 -0.959 -0.358) 1.403 11.549 ( -11.865 11.865 2.413) 16.952 12.807 ( 19.947 -19.947 2.307) 28.303 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( 7.781 -7.781 0.000) 11.004 3.813 ( 1.809 -1.809 0.000) 2.559 4.034 ( 0.747 -0.747 0.000) 1.057 4.244 ( -8.413 8.413 0.000) 11.898 4.282 ( -2.840 2.840 0.000) 4.017 5.153 ( 3.311 -3.311 0.000) 4.683 8.746 ( -4.881 4.881 0.000) 6.902 8.930 ( 1.438 -1.438 0.000) 2.033 9.302 ( -2.206 2.206 0.000) 3.120 10.811 ( 0.422 -0.422 0.000) 0.597 11.830 ( -11.091 11.091 0.000) 15.685 12.360 ( 20.100 -20.100 0.000) 28.426 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 0.000 -0.000 12.743) 12.743 3.266 ( 0.000 -0.000 12.743) 12.743 4.067 ( -0.000 0.000 -14.320) 14.320 4.067 ( -0.000 0.000 -14.320) 14.320 4.475 ( -0.000 0.000 -10.161) 10.161 5.159 ( 0.000 -0.000 16.123) 16.123 8.524 ( -0.000 0.000 -14.565) 14.565 8.989 ( 0.000 -0.000 2.499) 2.499 8.989 ( 0.000 -0.000 2.499) 2.499 10.916 ( -0.000 0.000 -0.997) 0.997 10.916 ( -0.000 0.000 -0.997) 0.997 13.706 ( 0.000 -0.000 12.543) 12.543 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( -1.295 1.295 11.064) 11.215 3.435 ( -2.670 2.670 11.424) 12.032 3.913 ( -0.128 0.128 -12.582) 12.584 3.942 ( -2.582 2.582 -12.332) 12.861 4.366 ( 0.745 -0.745 -7.300) 7.376 5.297 ( 1.374 -1.374 10.661) 10.836 8.406 ( -2.299 2.299 -10.379) 10.877 9.010 ( 0.256 -0.256 1.589) 1.630 9.036 ( -1.918 1.918 1.806) 3.259 10.900 ( 0.511 -0.511 -0.787) 1.068 10.948 ( -3.703 3.703 -0.454) 5.257 13.745 ( 6.678 -6.678 7.652) 12.155 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( 0.499 -0.499 7.261) 7.295 3.619 ( -2.792 2.792 7.927) 8.856 3.816 ( -2.905 2.905 -8.058) 9.045 3.924 ( -6.338 6.338 -7.465) 11.664 4.279 ( 1.567 -1.567 -3.665) 4.283 5.335 ( 2.820 -2.820 4.703) 6.167 8.396 ( -4.514 4.514 -5.100) 8.171 9.012 ( 0.714 -0.714 0.652) 1.202 9.111 ( -3.062 3.062 1.052) 4.456 10.877 ( 0.901 -0.901 -0.399) 1.335 11.078 ( -7.781 7.781 0.317) 11.009 13.582 ( 12.936 -12.936 3.330) 18.595 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.520 ( 4.212 -4.212 0.000) 5.957 3.714 ( -2.390 2.390 0.000) 3.379 3.895 ( -6.700 6.700 0.000) 9.475 4.056 ( -7.506 7.506 0.000) 10.616 4.206 ( 3.120 -3.120 0.000) 4.413 5.288 ( 3.277 -3.277 0.000) 4.634 8.487 ( -5.816 5.816 0.000) 8.225 8.994 ( 1.176 -1.176 0.000) 1.662 9.187 ( -3.001 3.001 0.000) 4.244 10.852 ( 1.098 -1.098 0.000) 1.553 11.297 ( -10.978 10.978 0.000) 15.526 13.250 ( 17.617 -17.617 0.000) 24.914 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( 0.000 -0.000 10.659) 10.659 3.526 ( 0.000 -0.000 10.659) 10.659 3.773 ( -0.000 0.000 -11.654) 11.654 3.773 ( -0.000 0.000 -11.654) 11.654 4.309 ( -0.000 0.000 -3.968) 3.968 5.409 ( 0.000 -0.000 5.704) 5.704 8.286 ( -0.000 0.000 -5.657) 5.657 9.027 ( 0.000 -0.000 0.852) 0.852 9.027 ( 0.000 -0.000 0.852) 0.852 10.899 ( -0.000 0.000 -0.454) 0.454 10.899 ( -0.000 0.000 -0.454) 0.454 13.887 ( 0.000 -0.000 3.803) 3.803 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.639 ( 1.195 -1.195 0.000) 1.690 3.648 ( -0.624 0.624 0.000) 0.882 3.673 ( -2.721 2.721 0.000) 3.848 3.716 ( -5.343 5.343 0.000) 7.557 4.281 ( 0.556 -0.556 0.000) 0.786 5.420 ( 1.857 -1.857 0.000) 2.626 8.284 ( -2.583 2.583 0.000) 3.654 9.028 ( 0.357 -0.357 0.000) 0.505 9.057 ( -2.043 2.043 0.000) 2.889 10.891 ( 0.482 -0.482 0.000) 0.682 10.942 ( -4.080 4.080 0.000) 5.770 13.829 ( 6.927 -6.927 0.000) 9.797 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 6.179 25.282) 26.026 1.536 ( 0.000 13.053 25.093) 28.285 2.558 ( 0.000 21.125 38.531) 43.942 5.245 ( -0.000 -4.375 -8.024) 9.139 5.255 ( -0.000 -3.739 -8.088) 8.911 5.366 ( -0.000 -1.798 -4.910) 5.229 8.616 ( 0.000 1.939 4.016) 4.459 8.671 ( 0.000 5.393 3.175) 6.258 9.514 ( 0.000 4.344 10.949) 11.779 10.898 ( 0.000 0.948 1.256) 1.573 10.901 ( 0.000 1.307 1.898) 2.304 11.202 ( 0.000 3.823 19.625) 19.994 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -4.807 6.657 21.840) 23.332 1.970 ( -1.520 14.163 22.240) 26.411 3.242 ( -7.156 20.424 31.798) 38.464 5.070 ( 2.283 -5.682 -9.184) 11.039 5.105 ( -0.029 -5.385 -9.975) 11.335 5.261 ( 2.120 -3.290 -6.556) 7.636 8.702 ( -2.424 2.286 3.956) 5.172 8.764 ( -0.575 4.298 2.539) 5.025 9.625 ( -2.128 2.429 0.358) 3.249 10.917 ( -0.029 0.397 0.518) 0.653 10.943 ( 0.130 1.939 2.207) 2.941 11.520 ( 0.114 5.213 25.129) 25.664 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( -7.475 6.493 18.789) 21.238 2.387 ( -2.015 14.060 19.589) 24.197 3.871 ( -8.722 17.226 24.401) 31.116 4.877 ( 1.499 -5.658 -8.927) 10.675 4.909 ( 1.220 -6.410 -11.249) 13.004 5.095 ( 4.312 -4.832 -7.934) 10.242 8.797 ( -2.560 1.963 3.009) 4.412 8.833 ( -0.713 2.460 1.643) 3.043 9.659 ( -5.609 2.299 -5.136) 7.944 10.917 ( -0.029 -0.499 -0.346) 0.608 10.992 ( 1.272 2.776 3.252) 4.461 11.823 ( 3.382 2.336 22.191) 22.568 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( -8.850 6.077 16.312) 19.527 2.771 ( -1.710 13.188 16.962) 21.554 4.316 ( -3.533 7.635 10.739) 13.642 4.684 ( 2.021 -5.924 -10.875) 12.548 4.768 ( -3.971 -0.009 -2.267) 4.572 4.881 ( 5.858 -6.027 -8.322) 11.828 8.859 ( -1.147 1.133 0.681) 1.750 8.879 ( -1.041 1.018 1.659) 2.208 9.712 ( -10.396 3.627 -7.056) 13.078 10.901 ( -0.106 -1.105 -0.896) 1.426 11.059 ( 2.756 4.311 6.034) 7.911 11.965 ( 8.640 -3.059 15.030) 17.604 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( -8.718 4.984 13.788) 17.057 3.094 ( 0.301 11.100 13.339) 17.356 4.311 ( 0.195 -6.289 -7.009) 9.419 4.505 ( 3.678 -1.074 -7.784) 8.676 4.653 ( 5.468 -6.553 -6.525) 10.743 4.958 ( -8.008 7.020 7.183) 12.845 8.877 ( -0.764 0.735 -0.669) 1.253 8.910 ( -0.574 -0.065 1.086) 1.230 9.808 ( -14.066 3.926 -9.008) 17.159 10.879 ( -0.308 -1.058 -1.041) 1.516 11.176 ( 4.189 6.658 11.006) 13.528 11.905 ( 13.153 -7.849 8.013) 17.287 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( -4.636 1.991 8.513) 9.896 3.282 ( 5.420 5.343 7.599) 10.755 4.172 ( -3.845 -4.335 -7.034) 9.113 4.386 ( 2.756 0.540 -5.496) 6.172 4.505 ( 1.907 -3.278 -1.174) 3.970 5.145 ( -3.531 2.881 2.513) 5.204 8.883 ( -0.984 0.382 -1.099) 1.524 8.919 ( -0.024 -0.281 0.487) 0.563 9.888 ( -14.623 1.721 -12.231) 19.141 10.864 ( -0.600 -0.428 -0.892) 1.156 11.354 ( 7.422 7.128 15.921) 18.957 11.715 ( 12.680 -7.968 3.831) 15.458 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 0.000 1.773 24.364) 24.429 2.092 ( 0.000 9.016 23.584) 25.248 3.395 ( 0.000 12.583 34.902) 37.101 5.024 ( -0.000 -3.839 -11.438) 12.065 5.029 ( -0.000 -3.314 -11.694) 12.154 5.216 ( -0.000 -1.931 -8.377) 8.597 8.718 ( 0.000 1.470 4.825) 5.044 8.748 ( 0.000 3.561 3.692) 5.130 9.566 ( -0.000 1.181 -5.677) 5.799 10.923 ( 0.000 -0.082 0.864) 0.868 10.943 ( 0.000 1.792 1.733) 2.493 11.832 ( 0.000 -0.068 33.381) 33.381 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( -3.409 2.203 22.113) 22.482 2.461 ( -0.771 10.742 20.806) 23.428 3.926 ( -4.071 12.577 28.121) 31.073 4.833 ( 0.890 -4.630 -11.633) 12.552 4.844 ( 0.712 -4.300 -12.776) 13.499 5.073 ( 1.792 -3.156 -9.951) 10.592 8.796 ( -1.191 1.568 4.197) 4.636 8.822 ( -0.385 2.450 2.759) 3.710 9.502 ( -2.329 2.250 -10.204) 10.705 10.923 ( 0.072 -0.763 0.054) 0.768 10.994 ( -0.048 3.317 2.261) 4.015 12.166 ( 2.512 -3.374 29.618) 29.916 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( -5.611 2.346 19.965) 20.871 2.817 ( -0.942 11.251 18.020) 21.265 4.351 ( -1.353 6.880 15.343) 16.869 4.629 ( 1.559 -4.230 -12.453) 13.244 4.687 ( -3.236 -0.998 -6.102) 6.979 4.885 ( 3.257 -4.150 -10.284) 11.558 8.854 ( -0.114 0.695 1.755) 1.891 8.879 ( -0.846 1.277 2.574) 2.995 9.465 ( -6.485 4.537 -11.058) 13.599 10.906 ( 0.216 -1.263 -0.577) 1.405 11.078 ( 0.033 5.392 4.323) 6.911 12.338 ( 7.321 -8.483 21.859) 24.564 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -6.667 1.937 17.499) 18.825 3.135 ( 0.208 10.602 14.850) 18.248 4.317 ( 2.305 -7.063 -8.151) 11.029 4.455 ( 3.407 -0.266 -9.180) 9.796 4.675 ( 3.044 -4.031 -8.981) 10.304 4.879 ( -7.662 6.806 9.093) 13.701 8.864 ( 0.237 0.175 -0.206) 0.360 8.919 ( -0.245 0.341 1.677) 1.728 9.501 ( -10.139 5.921 -10.550) 15.785 10.880 ( 0.311 -1.193 -0.889) 1.520 11.225 ( -0.184 8.105 8.260) 11.574 12.302 ( 12.349 -13.474 13.792) 22.897 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( -4.276 0.145 11.513) 12.282 3.371 ( 3.472 7.711 11.952) 14.641 4.121 ( -0.613 -6.994 -8.653) 11.143 4.333 ( 3.006 2.185 -6.660) 7.627 4.526 ( 0.980 -3.175 -4.915) 5.933 5.096 ( -4.572 3.963 4.360) 7.458 8.860 ( -0.381 0.369 -0.920) 1.062 8.931 ( 0.535 -0.135 0.767) 0.945 9.566 ( -11.277 4.884 -11.058) 16.532 10.856 ( 0.226 -0.546 -0.914) 1.089 11.454 ( -0.156 10.623 12.696) 16.555 12.089 ( 15.349 -16.349 7.616) 23.683 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( 7.214 -2.422 -1.332) 7.725 3.499 ( 5.716 -2.382 11.196) 12.795 4.015 ( -4.393 1.091 -6.169) 7.651 4.337 ( -4.428 3.110 1.026) 5.508 4.473 ( -1.244 0.320 -1.804) 2.214 5.153 ( 0.497 -0.953 -1.579) 1.910 8.862 ( -1.021 0.250 -0.653) 1.237 8.926 ( 1.164 0.215 0.091) 1.188 9.600 ( -10.316 2.149 -12.021) 15.986 10.845 ( -0.071 0.420 -0.759) 0.871 11.701 ( 8.074 0.319 12.714) 15.065 11.826 ( 8.237 -4.928 6.386) 11.529 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 13.353 -4.595 -5.834) 15.279 3.386 ( 12.130 -11.104 2.860) 16.691 4.137 ( -9.010 8.244 1.746) 12.337 4.453 ( -6.469 0.331 1.509) 6.651 4.552 ( -6.423 6.560 2.713) 9.573 5.029 ( 6.339 -5.947 -6.128) 10.635 8.870 ( -0.811 -0.263 -0.090) 0.858 8.915 ( 1.449 0.670 -0.355) 1.635 9.579 ( -8.659 -0.508 -11.695) 14.561 10.851 ( -0.485 1.315 -0.532) 1.500 11.473 ( 12.863 -13.827 3.682) 19.241 12.024 ( 3.976 10.364 12.608) 16.799 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 16.064 -5.615 -5.552) 17.900 3.100 ( 15.460 -13.320 0.084) 20.407 4.363 ( -6.472 6.102 4.563) 9.997 4.557 ( -7.343 2.809 1.001) 7.925 4.749 ( 0.817 -2.572 -3.686) 4.568 4.775 ( -1.124 1.056 -1.445) 2.113 8.869 ( 0.323 -0.594 0.080) 0.681 8.895 ( 1.824 -0.086 -0.702) 1.956 9.540 ( -7.879 -1.420 -8.797) 11.894 10.871 ( -0.836 1.737 -0.289) 1.949 11.251 ( 8.434 -10.020 2.374) 13.310 12.165 ( 10.408 6.255 8.719) 14.949 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 18.045 -6.143 -3.419) 19.366 2.752 ( 17.932 -14.349 -0.319) 22.969 4.251 ( 20.036 -14.958 -1.735) 25.063 4.692 ( -10.077 7.270 -0.791) 12.451 4.727 ( -10.047 5.940 -0.055) 11.672 4.976 ( -9.369 5.551 2.219) 11.114 8.836 ( 2.979 -1.819 -0.641) 3.549 8.863 ( 1.267 -0.998 -0.375) 1.656 9.542 ( -7.685 -0.759 -4.006) 8.700 10.898 ( -0.839 1.456 -0.088) 1.682 11.104 ( 4.992 -6.481 1.084) 8.253 12.113 ( 18.168 0.708 3.647) 18.544 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 20.012 -6.520 -0.000) 21.048 2.368 ( 20.199 -14.701 -0.000) 24.982 3.766 ( 27.071 -19.059 -0.000) 33.107 4.896 ( -10.510 7.305 0.000) 12.799 4.919 ( -10.607 6.325 0.000) 12.350 5.146 ( -8.265 4.397 0.000) 9.362 8.764 ( 4.077 -2.493 -0.000) 4.779 8.825 ( 1.758 -2.592 0.000) 3.132 9.593 ( -5.596 -0.643 0.000) 5.633 10.917 ( -0.310 0.589 -0.000) 0.666 11.007 ( 3.113 -3.895 0.000) 4.986 11.867 ( 24.422 -3.873 -0.000) 24.727 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 0.000 1.032 21.334) 21.359 2.591 ( 0.000 6.988 20.275) 21.445 4.124 ( 0.000 6.601 29.267) 30.002 4.734 ( -0.000 -2.409 -14.177) 14.380 4.734 ( -0.000 -2.562 -13.894) 14.128 4.990 ( -0.000 -2.072 -11.392) 11.579 8.827 ( 0.000 1.003 4.686) 4.792 8.835 ( 0.000 1.485 3.797) 4.077 9.323 ( -0.000 2.284 -14.423) 14.603 10.934 ( -0.000 -0.759 0.124) 0.769 10.975 ( 0.000 2.878 0.947) 3.030 12.585 ( 0.000 -5.623 31.129) 31.633 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -2.828 1.478 19.680) 19.937 2.899 ( -0.537 8.713 17.631) 19.674 4.475 ( 2.372 2.190 12.184) 12.604 4.534 ( 1.117 -2.396 -13.588) 13.843 4.582 ( -4.119 0.941 -3.082) 5.229 4.822 ( 1.080 -2.712 -11.666) 12.026 8.875 ( 0.630 0.327 1.745) 1.884 8.892 ( -0.502 0.979 3.525) 3.692 9.217 ( -3.335 4.864 -13.304) 14.553 10.920 ( 0.441 -1.156 -0.344) 1.284 11.042 ( -1.138 5.567 1.904) 5.992 12.781 ( 4.452 -10.867 23.712) 26.461 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -4.407 1.328 17.529) 18.123 3.191 ( -0.411 9.116 14.923) 17.492 4.309 ( 2.274 -4.929 -11.652) 12.855 4.385 ( 1.879 -0.634 -9.571) 9.774 4.622 ( 2.033 -2.065 -10.318) 10.717 4.859 ( -5.054 4.751 12.764) 14.527 8.860 ( 0.960 0.386 -2.581) 2.781 8.936 ( 0.068 0.401 2.271) 2.307 9.221 ( -6.991 6.267 -8.372) 12.579 10.893 ( 0.976 -1.097 -0.599) 1.586 11.180 ( -2.734 8.988 4.505) 10.419 12.769 ( 9.754 -16.238 15.719) 24.616 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( -2.336 0.183 11.709) 11.941 3.447 ( 0.075 7.919 13.240) 15.428 4.111 ( 0.776 -6.706 -8.305) 10.702 4.261 ( 3.368 2.125 -7.561) 8.546 4.483 ( -0.205 -1.359 -7.758) 7.879 5.068 ( -3.580 3.000 6.767) 8.223 8.829 ( -0.199 1.643 -3.591) 3.954 8.951 ( 0.807 -0.131 1.032) 1.317 9.295 ( -8.059 5.117 -6.230) 11.399 10.863 ( 1.294 -0.563 -0.633) 1.546 11.412 ( -4.118 12.444 7.783) 15.244 12.564 ( 13.979 -20.190 9.113) 26.193 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( 6.795 -2.117 1.020) 7.190 3.682 ( -0.487 4.104 14.578) 15.153 3.938 ( 1.036 -6.310 -7.162) 9.601 4.245 ( -2.619 5.694 -1.017) 6.349 4.419 ( -2.006 -0.207 -4.819) 5.224 5.151 ( -0.509 -0.130 0.788) 0.947 8.826 ( -1.255 2.250 -2.197) 3.386 8.941 ( 1.466 -0.152 0.048) 1.475 9.360 ( -7.679 2.736 -6.369) 10.345 10.840 ( 1.220 0.294 -0.536) 1.364 11.715 ( -3.953 14.405 9.712) 17.817 12.231 ( 15.615 -21.438 4.723) 26.939 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 12.594 -4.089 -3.062) 13.591 3.668 ( 10.156 -10.767 1.515) 14.878 3.987 ( -7.868 7.541 5.506) 12.211 4.376 ( -6.301 2.311 0.161) 6.714 4.425 ( -5.170 5.314 -1.325) 7.531 5.094 ( 4.089 -4.096 -2.957) 6.499 8.853 ( -1.344 1.827 -0.269) 2.284 8.920 ( 1.711 0.365 -0.593) 1.847 9.385 ( -6.902 0.214 -6.419) 9.428 10.831 ( 0.730 1.217 -0.393) 1.473 11.855 ( 14.302 -19.269 2.964) 24.179 12.024 ( -1.267 13.395 8.159) 15.735 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 15.281 -5.140 -2.432) 16.304 3.410 ( 12.989 -12.288 -0.011) 17.880 4.238 ( -8.940 7.828 5.403) 13.054 4.433 ( -6.399 2.698 -2.593) 7.413 4.612 ( -9.510 7.011 1.745) 11.943 4.906 ( 9.611 -8.358 -3.586) 13.232 8.879 ( 0.094 0.443 0.846) 0.960 8.901 ( 1.367 0.853 -0.880) 1.836 9.391 ( -6.924 -1.105 -4.404) 8.280 10.842 ( -0.040 1.879 -0.205) 1.891 11.529 ( 11.198 -15.795 1.242) 19.402 12.230 ( 3.899 10.716 4.849) 12.391 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 16.884 -5.749 -0.000) 17.836 3.100 ( 15.686 -13.639 -0.000) 20.786 4.475 ( -10.256 8.206 0.000) 13.135 4.541 ( -6.216 3.741 0.000) 7.255 4.624 ( 12.995 -11.274 -0.000) 17.203 4.810 ( -9.994 6.368 0.000) 11.851 8.878 ( 1.057 -0.083 -0.000) 1.060 8.880 ( 2.108 -0.632 -0.000) 2.201 9.437 ( -7.819 -0.847 0.000) 7.865 10.868 ( -0.715 1.993 -0.000) 2.117 11.279 ( 7.646 -10.923 0.000) 13.333 12.267 ( 11.088 5.718 -0.000) 12.475 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 0.000 1.872 17.296) 17.397 3.004 ( 0.000 5.866 16.222) 17.250 4.400 ( -0.000 -0.877 -14.744) 14.770 4.408 ( -0.000 -0.633 -14.620) 14.634 4.714 ( 0.000 1.952 22.576) 22.661 4.716 ( -0.000 -1.948 -12.358) 12.511 8.872 ( -0.000 -0.447 -6.297) 6.313 8.924 ( 0.000 0.613 3.792) 3.841 9.005 ( -0.000 5.164 -7.091) 8.772 10.929 ( -0.000 -0.699 -0.496) 0.857 10.986 ( 0.000 4.420 0.080) 4.421 13.188 ( 0.000 -9.849 21.660) 23.794 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -2.051 2.518 15.409) 15.748 3.254 ( -0.929 7.115 13.786) 15.541 4.217 ( 1.957 -0.651 -13.281) 13.440 4.267 ( -1.885 0.417 -11.881) 12.037 4.547 ( 1.618 -2.169 -11.036) 11.363 4.959 ( -1.111 0.924 16.059) 16.124 8.766 ( -0.458 2.957 -11.940) 12.309 8.964 ( 0.521 0.277 2.663) 2.727 9.055 ( -3.073 4.241 0.355) 5.249 10.909 ( 1.147 -0.624 -0.496) 1.397 11.079 ( -2.921 8.200 1.322) 8.805 13.217 ( 5.628 -15.832 14.698) 22.323 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( -0.407 1.879 10.858) 11.027 3.493 ( -2.130 6.440 11.609) 13.445 4.062 ( 0.464 -0.570 -9.172) 9.201 4.184 ( -0.506 1.281 -7.625) 7.748 4.397 ( 0.896 -0.953 -8.869) 8.965 5.117 ( -0.788 -0.226 9.087) 9.124 8.704 ( -1.900 5.043 -9.297) 10.746 8.977 ( 1.006 -0.377 1.380) 1.749 9.149 ( -4.240 3.460 0.633) 5.509 10.881 ( 1.988 -0.248 -0.411) 2.045 11.272 ( -5.757 12.481 3.414) 14.162 13.043 ( 10.909 -20.898 8.584) 25.088 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.434 ( 6.611 -0.945 2.591) 7.163 3.707 ( -4.296 5.291 7.437) 10.088 3.995 ( -0.687 -4.315 -0.480) 4.396 4.143 ( 0.844 5.061 -2.461) 5.691 4.320 ( -2.512 1.050 -6.879) 7.398 5.178 ( 0.345 -1.398 3.039) 3.363 8.711 ( -2.912 5.941 -5.395) 8.537 8.966 ( 1.450 -0.848 0.363) 1.718 9.232 ( -4.404 1.849 -0.361) 4.790 10.852 ( 2.317 0.312 -0.274) 2.354 11.557 ( -7.186 15.779 4.664) 17.954 12.713 ( 14.380 -23.818 4.181) 28.135 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( 11.541 -3.101 -0.883) 11.983 3.810 ( -0.573 -2.657 -2.815) 3.913 3.979 ( 1.066 -0.323 9.291) 9.357 4.251 ( -6.073 7.758 0.643) 9.873 4.302 ( -3.675 1.290 -5.022) 6.355 5.151 ( 2.438 -2.985 -0.322) 3.867 8.773 ( -2.976 5.634 -1.759) 6.610 8.938 ( 1.694 -0.853 -0.149) 1.902 9.281 ( -4.360 -0.122 -1.249) 4.537 10.832 ( 2.024 0.961 -0.153) 2.246 11.870 ( -6.048 16.618 3.606) 18.048 12.301 ( 15.277 -23.788 1.515) 28.311 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 13.918 -4.330 -0.000) 14.576 3.660 ( 8.726 -9.747 0.000) 13.083 4.111 ( -6.023 5.854 0.000) 8.399 4.326 ( -4.544 1.350 0.000) 4.741 4.434 ( -8.678 7.695 0.000) 11.598 5.054 ( 5.707 -5.432 -0.000) 7.879 8.849 ( -1.730 4.006 -0.000) 4.364 8.910 ( 1.594 -0.481 -0.000) 1.665 9.314 ( -5.175 -1.263 0.000) 5.327 10.827 ( 1.122 1.551 -0.000) 1.914 11.887 ( 13.863 -20.827 0.000) 25.019 12.120 ( -2.117 14.682 -0.000) 14.834 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( 0.000 2.924 13.159) 13.480 3.326 ( 0.000 4.942 12.299) 13.255 4.080 ( -0.000 1.145 -13.263) 13.312 4.089 ( -0.000 1.624 -13.212) 13.312 4.457 ( -0.000 -1.466 -9.831) 9.940 5.140 ( 0.000 -1.459 14.772) 14.844 8.567 ( -0.000 3.744 -13.584) 14.090 8.995 ( 0.000 0.332 2.423) 2.446 9.022 ( 0.000 2.669 2.366) 3.566 10.916 ( -0.000 -0.089 -0.634) 0.641 10.982 ( 0.000 5.959 -0.351) 5.970 13.563 ( -0.000 -12.378 11.675) 17.015 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( 0.740 3.229 10.391) 10.906 3.525 ( -2.224 4.833 10.088) 11.405 3.946 ( 1.329 2.591 -10.344) 10.746 4.022 ( -4.416 4.042 -9.553) 11.273 4.338 ( 1.224 -1.540 -6.834) 7.111 5.244 ( 0.825 -2.958 8.787) 9.308 8.504 ( -1.886 6.081 -9.234) 11.216 9.010 ( 1.188 -0.169 1.375) 1.825 9.095 ( -2.441 3.116 1.860) 4.374 10.899 ( 1.883 0.268 -0.341) 1.933 11.101 ( -4.585 10.343 0.667) 11.333 13.454 ( 6.181 -18.507 6.572) 20.589 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.545 ( 6.235 0.324 3.585) 7.199 3.683 ( -3.017 2.687 4.143) 5.787 3.925 ( -3.617 5.709 -2.495) 7.204 4.065 ( -5.531 5.341 -2.567) 8.106 4.240 ( 2.222 -1.363 -4.362) 5.082 5.258 ( 1.696 -3.629 3.211) 5.134 8.536 ( -3.422 7.493 -4.277) 9.281 8.998 ( 1.538 -0.873 0.453) 1.826 9.176 ( -3.033 2.384 0.916) 3.965 10.875 ( 2.707 0.528 -0.135) 2.762 11.327 ( -7.665 14.622 1.271) 16.558 13.167 ( 11.289 -23.036 2.609) 25.786 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.453 ( 9.934 -1.782 -0.000) 10.093 3.763 ( -3.906 1.527 0.000) 4.194 4.045 ( -4.762 3.629 0.000) 5.987 4.153 ( 3.474 1.129 -0.000) 3.653 4.187 ( -5.671 3.643 0.000) 6.740 5.211 ( 2.030 -3.269 0.000) 3.848 8.642 ( -3.940 7.504 -0.000) 8.475 8.970 ( 1.679 -1.209 -0.000) 2.069 9.234 ( -3.153 0.829 0.000) 3.260 10.849 ( 2.759 0.729 -0.000) 2.854 11.611 ( -8.323 17.019 -0.000) 18.945 12.759 ( 14.392 -24.960 0.000) 28.812 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.566 ( 0.000 3.074 10.404) 10.849 3.571 ( -0.000 3.240 9.490) 10.028 3.808 ( 0.000 3.123 -10.791) 11.234 3.821 ( -0.000 4.239 -10.234) 11.077 4.298 ( -0.000 -0.942 -3.771) 3.887 5.369 ( -0.000 -3.262 5.244) 6.176 8.343 ( 0.000 4.911 -5.380) 7.284 9.032 ( 0.000 0.182 0.828) 0.848 9.061 ( -0.000 2.742 0.931) 2.895 10.905 ( 0.000 0.483 -0.279) 0.557 10.974 ( -0.000 6.926 -0.204) 6.929 13.731 ( 0.000 -13.507 3.542) 13.964 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.638 ( 5.523 0.858 -0.000) 5.589 3.666 ( -1.446 0.982 0.000) 1.748 3.791 ( -2.247 7.057 -0.000) 7.406 3.877 ( -7.177 8.132 -0.000) 10.846 4.258 ( 1.247 -1.353 0.000) 1.840 5.345 ( 1.453 -4.337 0.000) 4.575 8.394 ( -2.188 6.892 -0.000) 7.231 9.025 ( 1.421 -0.333 -0.000) 1.460 9.118 ( -2.478 3.139 -0.000) 3.999 10.895 ( 2.200 0.698 -0.000) 2.308 11.109 ( -5.260 11.170 -0.000) 12.347 13.527 ( 6.332 -19.337 0.000) 20.347 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 0.000 2.365 20.688) 20.823 2.808 ( 0.000 11.729 18.305) 21.740 4.334 ( 0.000 11.489 22.764) 25.498 4.638 ( -0.000 -5.931 -12.016) 13.399 4.657 ( -0.000 -4.204 -12.276) 12.976 4.924 ( -0.000 -3.807 -11.100) 11.734 8.855 ( 0.000 1.358 3.895) 4.125 8.866 ( 0.000 1.037 1.952) 2.210 9.388 ( -0.000 3.002 -11.683) 12.062 10.909 ( -0.000 -1.503 -0.294) 1.532 11.080 ( 0.000 6.618 3.222) 7.360 12.425 ( 0.000 -7.737 23.428) 24.672 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( -2.557 2.263 19.038) 19.341 3.134 ( -0.130 11.692 15.562) 19.465 4.403 ( 4.522 -6.322 -9.688) 12.421 4.492 ( -0.344 -2.335 -10.012) 10.286 4.698 ( -3.103 6.501 9.311) 11.773 4.750 ( -0.630 -2.472 -6.130) 6.640 8.881 ( 1.084 0.137 0.900) 1.415 8.909 ( -0.662 0.323 2.497) 2.603 9.327 ( -4.388 4.280 -10.326) 12.008 10.886 ( 0.141 -1.805 -0.174) 1.819 11.225 ( 0.084 10.783 5.540) 12.123 12.502 ( 4.760 -12.917 15.383) 20.643 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( -3.605 1.732 16.457) 16.936 3.420 ( 0.592 10.801 12.511) 16.538 4.161 ( 4.400 -7.523 -9.301) 12.747 4.384 ( 0.149 0.204 -7.546) 7.550 4.551 ( 1.521 -4.469 -8.860) 10.039 4.980 ( -4.899 5.599 8.388) 11.211 8.868 ( 1.159 0.098 -0.725) 1.371 8.936 ( -0.334 -0.514 1.594) 1.708 9.341 ( -7.744 3.922 -8.501) 12.150 10.864 ( 0.357 -1.445 0.162) 1.497 11.454 ( 0.065 15.221 9.029) 17.698 12.380 ( 9.442 -17.253 8.075) 21.261 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( -0.403 0.623 10.227) 10.254 3.632 ( 4.694 7.571 10.119) 13.481 3.949 ( 0.265 -6.360 -7.330) 9.708 4.310 ( 1.077 0.818 -4.725) 4.915 4.434 ( -2.074 -2.341 -4.596) 5.559 5.127 ( -2.352 1.987 2.349) 3.873 8.851 ( 0.123 0.109 -0.873) 0.888 8.945 ( 0.210 -0.347 0.906) 0.993 9.374 ( -8.608 1.552 -8.308) 12.063 10.851 ( 0.502 -0.548 0.433) 0.861 11.763 ( 0.872 18.279 11.962) 21.862 12.107 ( 11.927 -19.092 2.967) 22.706 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( 0.000 1.828 18.384) 18.475 3.184 ( 0.000 9.608 14.754) 17.606 4.364 ( -0.000 -3.499 -11.872) 12.377 4.377 ( -0.000 -1.083 -12.106) 12.154 4.660 ( -0.000 -2.879 -11.722) 12.070 4.787 ( 0.000 4.602 17.160) 17.766 8.880 ( -0.000 0.849 -3.150) 3.262 8.935 ( 0.000 0.097 3.048) 3.049 9.132 ( -0.000 5.724 -7.941) 9.789 10.906 ( -0.000 -1.373 0.068) 1.375 11.149 ( 0.000 10.232 2.742) 10.593 12.883 ( 0.000 -16.311 16.554) 23.240 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( -1.383 1.500 16.346) 16.473 3.442 ( -0.402 9.115 11.372) 14.579 4.172 ( 3.970 -3.772 -9.455) 10.927 4.276 ( -2.223 0.759 -8.746) 9.056 4.496 ( 1.059 -2.589 -9.915) 10.302 4.999 ( -1.911 2.705 10.556) 11.063 8.838 ( 0.747 3.001 -6.018) 6.766 8.957 ( -0.280 -1.130 1.607) 1.985 9.157 ( -3.391 4.435 -2.789) 6.240 10.891 ( 0.859 -1.063 0.553) 1.475 11.345 ( -1.624 15.480 4.813) 16.292 12.787 ( 5.199 -21.240 9.585) 23.875 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.410 ( 1.354 0.543 10.939) 11.035 3.655 ( -1.561 7.620 7.767) 10.992 3.990 ( 4.424 -5.326 -4.723) 8.382 4.237 ( -0.611 3.033 -4.922) 5.814 4.372 ( -1.250 -1.869 -7.014) 7.366 5.124 ( -1.435 0.837 4.407) 4.709 8.813 ( 0.092 3.935 -4.319) 5.844 8.955 ( -0.627 -1.604 0.100) 1.725 9.215 ( -4.221 2.236 -2.007) 5.181 10.876 ( 1.663 -0.303 0.781) 1.862 11.639 ( -2.618 19.852 6.887) 21.175 12.519 ( 9.203 -24.351 4.268) 26.380 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( 10.011 -0.410 1.934) 10.205 3.806 ( -2.828 -1.575 -4.194) 5.298 3.878 ( 3.550 0.094 10.474) 11.060 4.262 ( -2.696 3.175 -0.168) 4.168 4.325 ( -4.348 0.317 -5.203) 6.788 5.149 ( 1.075 -1.219 -0.014) 1.625 8.827 ( -0.725 3.396 -1.221) 3.681 8.941 ( -0.663 -1.051 -1.129) 1.679 9.247 ( -4.152 -0.465 -2.689) 4.969 10.865 ( 1.983 0.628 0.681) 2.189 11.985 ( -1.489 21.572 7.124) 22.766 12.153 ( 10.657 -24.373 1.163) 26.626 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 15.377 -1.295 -1.039) 15.466 3.652 ( 7.600 -9.018 -1.009) 11.837 4.062 ( -5.858 5.325 6.651) 10.340 4.297 ( -5.515 -0.731 -3.064) 6.351 4.410 ( -7.855 5.297 0.322) 9.480 5.075 ( 5.351 -3.628 -1.612) 6.663 8.871 ( -0.915 1.747 1.559) 2.514 8.924 ( -0.203 0.328 -1.938) 1.976 9.243 ( -4.742 -2.976 -2.721) 6.225 10.862 ( 1.654 1.437 0.334) 2.217 11.773 ( 9.854 -21.861 0.160) 23.980 12.299 ( 2.048 20.921 4.516) 21.501 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.044 ( 17.735 -1.963 -0.000) 17.843 3.421 ( 12.213 -10.891 -0.000) 16.364 4.252 ( -9.016 6.053 0.000) 10.859 4.353 ( -8.174 1.101 0.000) 8.248 4.576 ( -10.194 4.840 0.000) 11.285 4.916 ( 10.684 -6.370 -0.000) 12.439 8.899 ( -0.117 -0.660 0.000) 0.671 8.917 ( 1.163 1.855 -0.000) 2.189 9.249 ( -7.369 -4.302 0.000) 8.533 10.868 ( 0.779 1.876 -0.000) 2.031 11.455 ( 7.578 -16.717 0.000) 18.354 12.490 ( 8.111 17.548 -0.000) 19.332 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.375 ( -0.000 2.832 14.118) 14.400 3.468 ( -0.000 7.156 10.226) 12.481 4.117 ( 0.000 0.263 -9.611) 9.615 4.121 ( -0.000 2.474 -10.369) 10.660 4.418 ( -0.000 -1.797 -9.094) 9.270 5.107 ( -0.000 -1.044 11.015) 11.064 8.682 ( 0.000 6.007 -10.776) 12.337 8.991 ( 0.000 -1.055 1.865) 2.143 9.097 ( -0.000 3.647 1.859) 4.094 10.911 ( 0.000 -0.356 0.333) 0.487 11.201 ( -0.000 13.730 1.815) 13.849 13.170 ( 0.000 -21.614 8.903) 23.376 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( 2.255 1.963 10.212) 10.641 3.636 ( -1.729 4.728 5.496) 7.454 4.005 ( 3.102 1.651 -4.782) 5.934 4.110 ( -4.570 3.835 -5.574) 8.164 4.307 ( 0.871 -1.185 -6.453) 6.618 5.182 ( 0.078 -2.139 5.503) 5.905 8.665 ( -1.086 7.693 -7.037) 10.482 8.983 ( 0.090 -2.589 0.725) 2.690 9.164 ( -1.340 2.697 1.586) 3.404 10.906 ( 1.743 0.191 0.648) 1.869 11.433 ( -3.211 19.105 2.803) 19.574 12.940 ( 5.242 -26.020 4.168) 26.868 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.557 ( 9.647 0.560 2.587) 10.003 3.732 ( -3.698 1.349 -0.090) 3.937 4.007 ( 0.120 0.852 4.939) 5.014 4.168 ( -4.012 4.479 -1.713) 6.252 4.231 ( -0.384 -0.004 -4.956) 4.971 5.187 ( 0.951 -2.344 1.315) 2.851 8.716 ( -1.855 7.947 -2.853) 8.645 8.954 ( -0.557 -3.398 -0.077) 3.444 9.212 ( -1.283 0.736 0.489) 1.558 10.892 ( 2.747 0.789 0.451) 2.894 11.749 ( -4.325 22.542 2.566) 23.096 12.579 ( 8.765 -27.898 1.201) 29.267 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 13.661 -0.453 -0.000) 13.668 3.751 ( -0.863 -3.195 0.000) 3.309 4.051 ( 0.687 0.609 -0.000) 0.918 4.220 ( -4.962 -0.435 0.000) 4.981 4.272 ( -4.985 5.830 -0.000) 7.671 5.145 ( 2.636 -2.479 -0.000) 3.619 8.809 ( -1.697 6.780 -0.000) 6.990 8.923 ( -1.132 -3.210 0.000) 3.404 9.224 ( -1.796 -1.487 0.000) 2.332 10.874 ( 2.699 1.218 -0.000) 2.961 12.068 ( -2.469 23.067 -0.000) 23.199 12.165 ( 10.118 -26.482 0.000) 28.349 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.637 ( -0.000 2.742 8.650) 9.074 3.640 ( 0.000 2.607 4.579) 5.269 3.915 ( -0.000 5.970 -7.426) 9.528 3.949 ( 0.000 6.151 -4.607) 7.685 4.271 ( -0.000 -1.256 -3.478) 3.698 5.278 ( -0.000 -4.292 3.913) 5.808 8.496 ( 0.000 8.195 -4.595) 9.395 9.019 ( 0.000 -1.758 0.617) 1.863 9.137 ( -0.000 3.559 1.094) 3.723 10.918 ( 0.000 0.607 0.193) 0.637 11.229 ( -0.000 15.890 0.632) 15.903 13.298 ( 0.000 -24.113 2.676) 24.261 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.666 ( 7.407 1.354 -0.000) 7.530 3.689 ( -1.960 0.939 0.000) 2.173 3.958 ( -2.029 6.881 -0.000) 7.174 4.042 ( -5.830 5.623 0.000) 8.100 4.227 ( 1.917 -1.110 -0.000) 2.215 5.245 ( 0.838 -4.014 0.000) 4.101 8.579 ( -1.506 8.990 -0.000) 9.115 8.991 ( 0.214 -3.132 0.000) 3.139 9.186 ( -0.885 2.574 -0.000) 2.721 10.914 ( 2.146 0.814 -0.000) 2.295 11.466 ( -3.851 20.462 -0.000) 20.821 12.985 ( 5.207 -27.593 0.000) 28.080 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( -0.000 1.030 14.734) 14.769 3.630 ( -0.000 6.753 5.785) 8.892 4.092 ( -0.000 -2.152 -4.470) 4.962 4.182 ( 0.000 2.567 -6.880) 7.343 4.370 ( -0.000 -2.874 -7.627) 8.151 5.105 ( -0.000 0.926 6.153) 6.223 8.820 ( -0.000 5.729 -6.331) 8.538 8.934 ( 0.000 -4.089 0.415) 4.110 9.173 ( -0.000 2.918 0.524) 2.965 10.898 ( 0.000 -0.827 1.599) 1.800 11.607 ( -0.000 21.911 5.568) 22.607 12.626 ( 0.000 -25.355 4.006) 25.670 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.563 ( 2.715 0.253 10.462) 10.812 3.723 ( -2.281 2.411 -0.685) 3.389 4.012 ( 6.498 -0.306 1.298) 6.633 4.191 ( -5.368 2.715 -4.022) 7.236 4.267 ( 0.072 -2.756 -4.496) 5.274 5.158 ( 0.049 0.137 2.253) 2.258 8.826 ( 0.612 4.991 -3.102) 5.908 8.891 ( -2.613 -4.388 -1.384) 5.291 9.208 ( -0.152 1.072 0.704) 1.292 10.905 ( 1.133 -0.315 1.802) 2.152 11.954 ( -0.894 26.239 5.742) 26.875 12.323 ( 3.966 -27.337 0.303) 27.625 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.682 ( -0.000 1.164 7.555) 7.644 3.686 ( 0.000 1.392 0.239) 1.413 4.046 ( -0.000 4.884 -4.511) 6.649 4.056 ( 0.000 2.761 0.318) 2.779 4.245 ( -0.000 -1.078 -3.102) 3.284 5.198 ( -0.000 -2.391 2.072) 3.164 8.694 ( 0.000 8.867 -3.386) 9.492 8.939 ( 0.000 -5.399 0.073) 5.399 9.204 ( -0.000 2.100 1.128) 2.384 10.928 ( 0.000 0.266 0.834) 0.875 11.695 ( -0.000 24.958 2.043) 25.041 12.681 ( 0.000 -29.347 1.046) 29.366 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 0.00e+00 2.54e-05 2.54e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.689 ( 7.713 0.483 -0.000) 7.728 3.702 ( -1.784 0.005 0.000) 1.784 4.066 ( -0.079 2.104 -0.000) 2.106 4.107 ( -4.212 -0.058 0.000) 4.212 4.221 ( -0.176 0.735 -0.000) 0.756 5.183 ( 0.794 -1.160 0.000) 1.406 8.780 ( -0.696 8.353 -0.000) 8.382 8.877 ( -1.757 -6.835 0.000) 7.058 9.223 ( 0.615 0.492 -0.000) 0.788 10.928 ( 1.527 0.339 -0.000) 1.564 12.021 ( -1.324 27.831 -0.000) 27.862 12.325 ( 3.694 -29.640 0.000) 29.870 =================== 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 8991.833 8991.833 8991.833 -0.000 0.000 0.000 3/40500 20.0 2732.850 2732.850 2732.850 -0.000 0.000 0.000 3/40500 30.0 771.313 771.313 771.313 -0.000 0.000 0.000 3/40500 40.0 416.604 416.604 416.604 -0.000 0.000 0.000 3/40500 50.0 301.868 301.868 301.868 -0.000 0.000 0.000 3/40500 60.0 238.538 238.538 238.538 -0.000 -0.000 0.000 3/40500 70.0 192.777 192.777 192.777 -0.000 -0.000 0.000 3/40500 80.0 157.455 157.455 157.455 -0.000 -0.000 0.000 3/40500 90.0 130.201 130.201 130.201 -0.000 -0.000 0.000 3/40500 100.0 109.299 109.299 109.299 -0.000 -0.000 0.000 3/40500 110.0 93.237 93.237 93.237 -0.000 -0.000 0.000 3/40500 120.0 80.783 80.783 80.783 -0.000 -0.000 0.000 3/40500 130.0 70.996 70.996 70.996 -0.000 -0.000 0.000 3/40500 140.0 63.188 63.188 63.188 -0.000 -0.000 0.000 3/40500 150.0 56.862 56.862 56.862 -0.000 -0.000 0.000 3/40500 160.0 51.661 51.661 51.661 -0.000 -0.000 0.000 3/40500 170.0 47.324 47.324 47.324 -0.000 -0.000 0.000 3/40500 180.0 43.663 43.663 43.663 -0.000 -0.000 0.000 3/40500 190.0 40.536 40.536 40.536 -0.000 -0.000 0.000 3/40500 200.0 37.836 37.836 37.836 -0.000 -0.000 0.000 3/40500 210.0 35.484 35.484 35.484 -0.000 -0.000 0.000 3/40500 220.0 33.417 33.417 33.417 -0.000 -0.000 0.000 3/40500 230.0 31.586 31.586 31.586 -0.000 -0.000 0.000 3/40500 240.0 29.953 29.953 29.953 -0.000 -0.000 0.000 3/40500 250.0 28.488 28.488 28.488 -0.000 -0.000 0.000 3/40500 260.0 27.165 27.165 27.165 -0.000 -0.000 0.000 3/40500 270.0 25.966 25.966 25.966 -0.000 -0.000 0.000 3/40500 280.0 24.872 24.872 24.872 -0.000 -0.000 0.000 3/40500 290.0 23.871 23.871 23.871 -0.000 -0.000 0.000 3/40500 300.0 22.951 22.951 22.951 -0.000 -0.000 0.000 3/40500 310.0 22.102 22.102 22.102 -0.000 -0.000 0.000 3/40500 320.0 21.316 21.316 21.316 -0.000 -0.000 0.000 3/40500 330.0 20.587 20.587 20.587 -0.000 -0.000 0.000 3/40500 340.0 19.908 19.908 19.908 -0.000 -0.000 0.000 3/40500 350.0 19.274 19.274 19.274 -0.000 -0.000 0.000 3/40500 360.0 18.680 18.680 18.680 -0.000 -0.000 0.000 3/40500 370.0 18.124 18.124 18.124 -0.000 -0.000 0.000 3/40500 380.0 17.601 17.601 17.601 -0.000 -0.000 0.000 3/40500 390.0 17.108 17.108 17.108 -0.000 -0.000 0.000 3/40500 400.0 16.644 16.644 16.644 -0.000 -0.000 0.000 3/40500 410.0 16.204 16.204 16.204 -0.000 -0.000 0.000 3/40500 420.0 15.788 15.788 15.788 -0.000 -0.000 0.000 3/40500 430.0 15.394 15.394 15.394 -0.000 -0.000 0.000 3/40500 440.0 15.019 15.019 15.019 -0.000 -0.000 0.000 3/40500 450.0 14.663 14.663 14.663 -0.000 -0.000 0.000 3/40500 460.0 14.323 14.323 14.323 -0.000 -0.000 0.000 3/40500 470.0 14.000 14.000 14.000 -0.000 -0.000 0.000 3/40500 480.0 13.691 13.691 13.691 -0.000 -0.000 0.000 3/40500 490.0 13.396 13.396 13.396 -0.000 -0.000 0.000 3/40500 500.0 13.114 13.114 13.114 -0.000 -0.000 0.000 3/40500 510.0 12.843 12.843 12.843 -0.000 -0.000 0.000 3/40500 520.0 12.584 12.584 12.584 -0.000 -0.000 0.000 3/40500 530.0 12.335 12.335 12.335 -0.000 -0.000 0.000 3/40500 540.0 12.097 12.097 12.097 -0.000 -0.000 0.000 3/40500 550.0 11.867 11.867 11.867 -0.000 -0.000 0.000 3/40500 560.0 11.646 11.646 11.646 -0.000 -0.000 0.000 3/40500 570.0 11.434 11.434 11.434 -0.000 -0.000 0.000 3/40500 580.0 11.229 11.229 11.229 -0.000 -0.000 0.000 3/40500 590.0 11.031 11.031 11.031 -0.000 -0.000 0.000 3/40500 600.0 10.841 10.841 10.841 -0.000 -0.000 0.000 3/40500 610.0 10.657 10.657 10.657 -0.000 -0.000 0.000 3/40500 620.0 10.479 10.479 10.479 -0.000 -0.000 0.000 3/40500 630.0 10.308 10.308 10.308 -0.000 -0.000 0.000 3/40500 640.0 10.142 10.142 10.142 -0.000 -0.000 0.000 3/40500 650.0 9.981 9.981 9.981 -0.000 -0.000 0.000 3/40500 660.0 9.825 9.825 9.825 -0.000 -0.000 0.000 3/40500 670.0 9.675 9.675 9.675 -0.000 -0.000 0.000 3/40500 680.0 9.528 9.528 9.528 -0.000 -0.000 0.000 3/40500 690.0 9.387 9.387 9.387 -0.000 -0.000 0.000 3/40500 700.0 9.249 9.249 9.249 -0.000 -0.000 0.000 3/40500 710.0 9.116 9.116 9.116 -0.000 -0.000 0.000 3/40500 720.0 8.986 8.986 8.986 -0.000 -0.000 0.000 3/40500 730.0 8.860 8.860 8.860 -0.000 -0.000 0.000 3/40500 740.0 8.738 8.738 8.738 -0.000 -0.000 0.000 3/40500 750.0 8.619 8.619 8.619 -0.000 -0.000 0.000 3/40500 760.0 8.503 8.503 8.503 -0.000 -0.000 0.000 3/40500 770.0 8.390 8.390 8.390 -0.000 -0.000 0.000 3/40500 780.0 8.280 8.280 8.280 -0.000 -0.000 0.000 3/40500 790.0 8.174 8.174 8.174 -0.000 -0.000 0.000 3/40500 800.0 8.070 8.070 8.070 -0.000 -0.000 0.000 3/40500 810.0 7.968 7.968 7.968 -0.000 -0.000 0.000 3/40500 820.0 7.869 7.869 7.869 -0.000 -0.000 0.000 3/40500 830.0 7.773 7.773 7.773 -0.000 -0.000 0.000 3/40500 840.0 7.679 7.679 7.679 -0.000 -0.000 0.000 3/40500 850.0 7.587 7.587 7.587 -0.000 -0.000 0.000 3/40500 860.0 7.497 7.497 7.497 -0.000 -0.000 0.000 3/40500 870.0 7.410 7.410 7.410 -0.000 -0.000 0.000 3/40500 880.0 7.324 7.324 7.324 -0.000 -0.000 0.000 3/40500 890.0 7.241 7.241 7.241 -0.000 -0.000 0.000 3/40500 900.0 7.159 7.159 7.159 -0.000 -0.000 0.000 3/40500 910.0 7.080 7.080 7.080 -0.000 -0.000 0.000 3/40500 920.0 7.002 7.002 7.002 -0.000 -0.000 0.000 3/40500 930.0 6.925 6.925 6.925 -0.000 -0.000 0.000 3/40500 940.0 6.851 6.851 6.851 -0.000 -0.000 0.000 3/40500 950.0 6.778 6.778 6.778 -0.000 -0.000 0.000 3/40500 960.0 6.706 6.706 6.706 -0.000 -0.000 0.000 3/40500 970.0 6.636 6.636 6.636 -0.000 -0.000 0.000 3/40500 980.0 6.568 6.568 6.568 -0.000 -0.000 0.000 3/40500 990.0 6.501 6.501 6.501 -0.000 -0.000 0.000 3/40500 1000.0 6.435 6.435 6.435 -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 04:14:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|