----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 512 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.767370130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.767370130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.887429130000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 *3 Br 0.50000000000000 0.00000000000000 0.27349927117195 79.904 4 Br 0.00000000000000 0.50000000000000 0.72650072882805 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.767370130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.767370130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.887429130000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 1 2 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 2 *3 Br 0.50000000000000 0.00000000000000 0.27349927117195 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.72650072882805 79.904 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.069480520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.069480520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.774858260000000 Atomic positions (fractional): *1 Cu 0.12500000000000 0.12500000000000 0.00000000000000 63.546 > 1 2 Cu 0.37500000000000 0.12500000000000 0.00000000000000 63.546 > 1 3 Cu 0.62500000000000 0.12500000000000 0.00000000000000 63.546 > 1 4 Cu 0.87500000000000 0.12500000000000 0.00000000000000 63.546 > 1 5 Cu 0.12500000000000 0.37500000000000 0.00000000000000 63.546 > 1 6 Cu 0.37500000000000 0.37500000000000 0.00000000000000 63.546 > 1 7 Cu 0.62500000000000 0.37500000000000 0.00000000000000 63.546 > 1 8 Cu 0.87500000000000 0.37500000000000 0.00000000000000 63.546 > 1 9 Cu 0.12500000000000 0.62500000000000 0.00000000000000 63.546 > 1 10 Cu 0.37500000000000 0.62500000000000 0.00000000000000 63.546 > 1 11 Cu 0.62500000000000 0.62500000000000 0.00000000000000 63.546 > 1 12 Cu 0.87500000000000 0.62500000000000 0.00000000000000 63.546 > 1 13 Cu 0.12500000000000 0.87500000000000 0.00000000000000 63.546 > 1 14 Cu 0.37500000000000 0.87500000000000 0.00000000000000 63.546 > 1 15 Cu 0.62500000000000 0.87500000000000 0.00000000000000 63.546 > 1 16 Cu 0.87500000000000 0.87500000000000 0.00000000000000 63.546 > 1 17 Cu 0.12500000000000 0.12500000000000 0.50000000000000 63.546 > 1 18 Cu 0.37500000000000 0.12500000000000 0.50000000000000 63.546 > 1 19 Cu 0.62500000000000 0.12500000000000 0.50000000000000 63.546 > 1 20 Cu 0.87500000000000 0.12500000000000 0.50000000000000 63.546 > 1 21 Cu 0.12500000000000 0.37500000000000 0.50000000000000 63.546 > 1 22 Cu 0.37500000000000 0.37500000000000 0.50000000000000 63.546 > 1 23 Cu 0.62500000000000 0.37500000000000 0.50000000000000 63.546 > 1 24 Cu 0.87500000000000 0.37500000000000 0.50000000000000 63.546 > 1 25 Cu 0.12500000000000 0.62500000000000 0.50000000000000 63.546 > 1 26 Cu 0.37500000000000 0.62500000000000 0.50000000000000 63.546 > 1 27 Cu 0.62500000000000 0.62500000000000 0.50000000000000 63.546 > 1 28 Cu 0.87500000000000 0.62500000000000 0.50000000000000 63.546 > 1 29 Cu 0.12500000000000 0.87500000000000 0.50000000000000 63.546 > 1 30 Cu 0.37500000000000 0.87500000000000 0.50000000000000 63.546 > 1 31 Cu 0.62500000000000 0.87500000000000 0.50000000000000 63.546 > 1 32 Cu 0.87500000000000 0.87500000000000 0.50000000000000 63.546 > 1 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 2 34 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 2 35 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 2 36 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 2 37 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 2 38 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 2 39 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 2 40 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 2 41 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 2 42 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 2 43 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 2 44 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 2 45 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 2 46 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 2 47 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 2 48 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 2 49 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 2 50 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 2 51 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 2 52 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 2 53 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 2 54 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 2 55 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 2 56 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 2 57 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 2 58 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 2 59 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 2 60 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 2 61 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 2 62 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 2 63 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 2 64 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 2 *65 Br 0.12500000000000 0.00000000000000 0.13674963558597 79.904 > 3 66 Br 0.37500000000000 0.00000000000000 0.13674963558597 79.904 > 3 67 Br 0.62500000000000 0.00000000000000 0.13674963558597 79.904 > 3 68 Br 0.87500000000000 0.00000000000000 0.13674963558597 79.904 > 3 69 Br 0.12500000000000 0.25000000000000 0.13674963558597 79.904 > 3 70 Br 0.37500000000000 0.25000000000000 0.13674963558597 79.904 > 3 71 Br 0.62500000000000 0.25000000000000 0.13674963558597 79.904 > 3 72 Br 0.87500000000000 0.25000000000000 0.13674963558597 79.904 > 3 73 Br 0.12500000000000 0.50000000000000 0.13674963558597 79.904 > 3 74 Br 0.37500000000000 0.50000000000000 0.13674963558597 79.904 > 3 75 Br 0.62500000000000 0.50000000000000 0.13674963558597 79.904 > 3 76 Br 0.87500000000000 0.50000000000000 0.13674963558597 79.904 > 3 77 Br 0.12500000000000 0.75000000000000 0.13674963558597 79.904 > 3 78 Br 0.37500000000000 0.75000000000000 0.13674963558597 79.904 > 3 79 Br 0.62500000000000 0.75000000000000 0.13674963558597 79.904 > 3 80 Br 0.87500000000000 0.75000000000000 0.13674963558597 79.904 > 3 81 Br 0.12500000000000 0.00000000000000 0.63674963558597 79.904 > 3 82 Br 0.37500000000000 0.00000000000000 0.63674963558597 79.904 > 3 83 Br 0.62500000000000 0.00000000000000 0.63674963558597 79.904 > 3 84 Br 0.87500000000000 0.00000000000000 0.63674963558597 79.904 > 3 85 Br 0.12500000000000 0.25000000000000 0.63674963558597 79.904 > 3 86 Br 0.37500000000000 0.25000000000000 0.63674963558597 79.904 > 3 87 Br 0.62500000000000 0.25000000000000 0.63674963558597 79.904 > 3 88 Br 0.87500000000000 0.25000000000000 0.63674963558597 79.904 > 3 89 Br 0.12500000000000 0.50000000000000 0.63674963558597 79.904 > 3 90 Br 0.37500000000000 0.50000000000000 0.63674963558597 79.904 > 3 91 Br 0.62500000000000 0.50000000000000 0.63674963558597 79.904 > 3 92 Br 0.87500000000000 0.50000000000000 0.63674963558597 79.904 > 3 93 Br 0.12500000000000 0.75000000000000 0.63674963558597 79.904 > 3 94 Br 0.37500000000000 0.75000000000000 0.63674963558597 79.904 > 3 95 Br 0.62500000000000 0.75000000000000 0.63674963558597 79.904 > 3 96 Br 0.87500000000000 0.75000000000000 0.63674963558597 79.904 > 3 97 Br 0.00000000000000 0.12500000000000 0.36325036441403 79.904 > 4 98 Br 0.25000000000000 0.12500000000000 0.36325036441403 79.904 > 4 99 Br 0.50000000000000 0.12500000000000 0.36325036441403 79.904 > 4 100 Br 0.75000000000000 0.12500000000000 0.36325036441403 79.904 > 4 101 Br 0.00000000000000 0.37500000000000 0.36325036441403 79.904 > 4 102 Br 0.25000000000000 0.37500000000000 0.36325036441403 79.904 > 4 103 Br 0.50000000000000 0.37500000000000 0.36325036441403 79.904 > 4 104 Br 0.75000000000000 0.37500000000000 0.36325036441403 79.904 > 4 105 Br 0.00000000000000 0.62500000000000 0.36325036441403 79.904 > 4 106 Br 0.25000000000000 0.62500000000000 0.36325036441403 79.904 > 4 107 Br 0.50000000000000 0.62500000000000 0.36325036441403 79.904 > 4 108 Br 0.75000000000000 0.62500000000000 0.36325036441403 79.904 > 4 109 Br 0.00000000000000 0.87500000000000 0.36325036441403 79.904 > 4 110 Br 0.25000000000000 0.87500000000000 0.36325036441403 79.904 > 4 111 Br 0.50000000000000 0.87500000000000 0.36325036441403 79.904 > 4 112 Br 0.75000000000000 0.87500000000000 0.36325036441403 79.904 > 4 113 Br 0.00000000000000 0.12500000000000 0.86325036441403 79.904 > 4 114 Br 0.25000000000000 0.12500000000000 0.86325036441403 79.904 > 4 115 Br 0.50000000000000 0.12500000000000 0.86325036441403 79.904 > 4 116 Br 0.75000000000000 0.12500000000000 0.86325036441403 79.904 > 4 117 Br 0.00000000000000 0.37500000000000 0.86325036441403 79.904 > 4 118 Br 0.25000000000000 0.37500000000000 0.86325036441403 79.904 > 4 119 Br 0.50000000000000 0.37500000000000 0.86325036441403 79.904 > 4 120 Br 0.75000000000000 0.37500000000000 0.86325036441403 79.904 > 4 121 Br 0.00000000000000 0.62500000000000 0.86325036441403 79.904 > 4 122 Br 0.25000000000000 0.62500000000000 0.86325036441403 79.904 > 4 123 Br 0.50000000000000 0.62500000000000 0.86325036441403 79.904 > 4 124 Br 0.75000000000000 0.62500000000000 0.86325036441403 79.904 > 4 125 Br 0.00000000000000 0.87500000000000 0.86325036441403 79.904 > 4 126 Br 0.25000000000000 0.87500000000000 0.86325036441403 79.904 > 4 127 Br 0.50000000000000 0.87500000000000 0.86325036441403 79.904 > 4 128 Br 0.75000000000000 0.87500000000000 0.86325036441403 79.904 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0231799 0.0000000 0.0000000 0.0000000 7.0231799 0.0000000 0.0000000 0.0000000 4.8869229 -------------------------- Born effective charges -------------------------- 1 Cu 1.2679013 0.0000000 0.0000000 0.0000000 1.2679013 0.0000000 0.0000000 0.0000000 0.8261824 2 Cu 1.2679013 0.0000000 0.0000000 0.0000000 1.2679013 0.0000000 0.0000000 0.0000000 0.8261824 3 Br -1.2679013 0.0000000 0.0000000 0.0000000 -1.2679013 0.0000000 0.0000000 0.0000000 -0.8261824 4 Br -1.2679013 0.0000000 0.0000000 0.0000000 -1.2679013 0.0000000 0.0000000 0.0000000 -0.8261824 ---------------------------------------------------------------------------- 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: 2856/2856 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 208 Number of blocks in projector: 212 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (208, 204), data: False |-- (24, 24), data: True |-- (48, 46), data: True |-- (60, 60), data: True |-- (76, 74), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.165 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.171 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 2856/2856 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 208 Number of blocks in projector: 212 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (208, 204), data: False |-- (24, 24), data: True |-- (48, 46), data: True |-- (60, 60), data: True |-- (76, 74), 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 2026-01-08 05:13:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:39]------------------------- 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): [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.767370130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.767370130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.887429130000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 3 Br 0.50000000000000 0.00000000000000 0.27349927117195 79.904 4 Br 0.00000000000000 0.50000000000000 0.72650072882805 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.069480520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.069480520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.774858260000000 Atomic positions (fractional): 1 Cu 0.12500000000000 0.12500000000000 0.00000000000000 63.546 > 1 2 Cu 0.37500000000000 0.12500000000000 0.00000000000000 63.546 > 1 3 Cu 0.62500000000000 0.12500000000000 0.00000000000000 63.546 > 1 4 Cu 0.87500000000000 0.12500000000000 0.00000000000000 63.546 > 1 5 Cu 0.12500000000000 0.37500000000000 0.00000000000000 63.546 > 1 6 Cu 0.37500000000000 0.37500000000000 0.00000000000000 63.546 > 1 7 Cu 0.62500000000000 0.37500000000000 0.00000000000000 63.546 > 1 8 Cu 0.87500000000000 0.37500000000000 0.00000000000000 63.546 > 1 9 Cu 0.12500000000000 0.62500000000000 0.00000000000000 63.546 > 1 10 Cu 0.37500000000000 0.62500000000000 0.00000000000000 63.546 > 1 11 Cu 0.62500000000000 0.62500000000000 0.00000000000000 63.546 > 1 12 Cu 0.87500000000000 0.62500000000000 0.00000000000000 63.546 > 1 13 Cu 0.12500000000000 0.87500000000000 0.00000000000000 63.546 > 1 14 Cu 0.37500000000000 0.87500000000000 0.00000000000000 63.546 > 1 15 Cu 0.62500000000000 0.87500000000000 0.00000000000000 63.546 > 1 16 Cu 0.87500000000000 0.87500000000000 0.00000000000000 63.546 > 1 17 Cu 0.12500000000000 0.12500000000000 0.50000000000000 63.546 > 1 18 Cu 0.37500000000000 0.12500000000000 0.50000000000000 63.546 > 1 19 Cu 0.62500000000000 0.12500000000000 0.50000000000000 63.546 > 1 20 Cu 0.87500000000000 0.12500000000000 0.50000000000000 63.546 > 1 21 Cu 0.12500000000000 0.37500000000000 0.50000000000000 63.546 > 1 22 Cu 0.37500000000000 0.37500000000000 0.50000000000000 63.546 > 1 23 Cu 0.62500000000000 0.37500000000000 0.50000000000000 63.546 > 1 24 Cu 0.87500000000000 0.37500000000000 0.50000000000000 63.546 > 1 25 Cu 0.12500000000000 0.62500000000000 0.50000000000000 63.546 > 1 26 Cu 0.37500000000000 0.62500000000000 0.50000000000000 63.546 > 1 27 Cu 0.62500000000000 0.62500000000000 0.50000000000000 63.546 > 1 28 Cu 0.87500000000000 0.62500000000000 0.50000000000000 63.546 > 1 29 Cu 0.12500000000000 0.87500000000000 0.50000000000000 63.546 > 1 30 Cu 0.37500000000000 0.87500000000000 0.50000000000000 63.546 > 1 31 Cu 0.62500000000000 0.87500000000000 0.50000000000000 63.546 > 1 32 Cu 0.87500000000000 0.87500000000000 0.50000000000000 63.546 > 1 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 33 36 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 33 37 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 33 38 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 33 39 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 33 40 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 33 41 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 33 42 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 33 43 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 33 44 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 33 45 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 33 46 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 33 47 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 33 48 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 33 49 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 33 50 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 33 51 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 33 52 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 33 53 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 33 54 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 33 55 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 33 56 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 33 57 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 33 58 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 33 59 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 33 60 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 33 61 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 33 62 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 33 63 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 33 64 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 33 65 Br 0.12500000000000 0.00000000000000 0.13674963558597 79.904 > 65 66 Br 0.37500000000000 0.00000000000000 0.13674963558597 79.904 > 65 67 Br 0.62500000000000 0.00000000000000 0.13674963558597 79.904 > 65 68 Br 0.87500000000000 0.00000000000000 0.13674963558597 79.904 > 65 69 Br 0.12500000000000 0.25000000000000 0.13674963558597 79.904 > 65 70 Br 0.37500000000000 0.25000000000000 0.13674963558597 79.904 > 65 71 Br 0.62500000000000 0.25000000000000 0.13674963558597 79.904 > 65 72 Br 0.87500000000000 0.25000000000000 0.13674963558597 79.904 > 65 73 Br 0.12500000000000 0.50000000000000 0.13674963558597 79.904 > 65 74 Br 0.37500000000000 0.50000000000000 0.13674963558597 79.904 > 65 75 Br 0.62500000000000 0.50000000000000 0.13674963558597 79.904 > 65 76 Br 0.87500000000000 0.50000000000000 0.13674963558597 79.904 > 65 77 Br 0.12500000000000 0.75000000000000 0.13674963558597 79.904 > 65 78 Br 0.37500000000000 0.75000000000000 0.13674963558597 79.904 > 65 79 Br 0.62500000000000 0.75000000000000 0.13674963558597 79.904 > 65 80 Br 0.87500000000000 0.75000000000000 0.13674963558597 79.904 > 65 81 Br 0.12500000000000 0.00000000000000 0.63674963558597 79.904 > 65 82 Br 0.37500000000000 0.00000000000000 0.63674963558597 79.904 > 65 83 Br 0.62500000000000 0.00000000000000 0.63674963558597 79.904 > 65 84 Br 0.87500000000000 0.00000000000000 0.63674963558597 79.904 > 65 85 Br 0.12500000000000 0.25000000000000 0.63674963558597 79.904 > 65 86 Br 0.37500000000000 0.25000000000000 0.63674963558597 79.904 > 65 87 Br 0.62500000000000 0.25000000000000 0.63674963558597 79.904 > 65 88 Br 0.87500000000000 0.25000000000000 0.63674963558597 79.904 > 65 89 Br 0.12500000000000 0.50000000000000 0.63674963558597 79.904 > 65 90 Br 0.37500000000000 0.50000000000000 0.63674963558597 79.904 > 65 91 Br 0.62500000000000 0.50000000000000 0.63674963558597 79.904 > 65 92 Br 0.87500000000000 0.50000000000000 0.63674963558597 79.904 > 65 93 Br 0.12500000000000 0.75000000000000 0.63674963558597 79.904 > 65 94 Br 0.37500000000000 0.75000000000000 0.63674963558597 79.904 > 65 95 Br 0.62500000000000 0.75000000000000 0.63674963558597 79.904 > 65 96 Br 0.87500000000000 0.75000000000000 0.63674963558597 79.904 > 65 97 Br 0.00000000000000 0.12500000000000 0.36325036441403 79.904 > 97 98 Br 0.25000000000000 0.12500000000000 0.36325036441403 79.904 > 97 99 Br 0.50000000000000 0.12500000000000 0.36325036441403 79.904 > 97 100 Br 0.75000000000000 0.12500000000000 0.36325036441403 79.904 > 97 101 Br 0.00000000000000 0.37500000000000 0.36325036441403 79.904 > 97 102 Br 0.25000000000000 0.37500000000000 0.36325036441403 79.904 > 97 103 Br 0.50000000000000 0.37500000000000 0.36325036441403 79.904 > 97 104 Br 0.75000000000000 0.37500000000000 0.36325036441403 79.904 > 97 105 Br 0.00000000000000 0.62500000000000 0.36325036441403 79.904 > 97 106 Br 0.25000000000000 0.62500000000000 0.36325036441403 79.904 > 97 107 Br 0.50000000000000 0.62500000000000 0.36325036441403 79.904 > 97 108 Br 0.75000000000000 0.62500000000000 0.36325036441403 79.904 > 97 109 Br 0.00000000000000 0.87500000000000 0.36325036441403 79.904 > 97 110 Br 0.25000000000000 0.87500000000000 0.36325036441403 79.904 > 97 111 Br 0.50000000000000 0.87500000000000 0.36325036441403 79.904 > 97 112 Br 0.75000000000000 0.87500000000000 0.36325036441403 79.904 > 97 113 Br 0.00000000000000 0.12500000000000 0.86325036441403 79.904 > 97 114 Br 0.25000000000000 0.12500000000000 0.86325036441403 79.904 > 97 115 Br 0.50000000000000 0.12500000000000 0.86325036441403 79.904 > 97 116 Br 0.75000000000000 0.12500000000000 0.86325036441403 79.904 > 97 117 Br 0.00000000000000 0.37500000000000 0.86325036441403 79.904 > 97 118 Br 0.25000000000000 0.37500000000000 0.86325036441403 79.904 > 97 119 Br 0.50000000000000 0.37500000000000 0.86325036441403 79.904 > 97 120 Br 0.75000000000000 0.37500000000000 0.86325036441403 79.904 > 97 121 Br 0.00000000000000 0.62500000000000 0.86325036441403 79.904 > 97 122 Br 0.25000000000000 0.62500000000000 0.86325036441403 79.904 > 97 123 Br 0.50000000000000 0.62500000000000 0.86325036441403 79.904 > 97 124 Br 0.75000000000000 0.62500000000000 0.86325036441403 79.904 > 97 125 Br 0.00000000000000 0.87500000000000 0.86325036441403 79.904 > 97 126 Br 0.25000000000000 0.87500000000000 0.86325036441403 79.904 > 97 127 Br 0.50000000000000 0.87500000000000 0.86325036441403 79.904 > 97 128 Br 0.75000000000000 0.87500000000000 0.86325036441403 79.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0231799 0.0000000 0.0000000 0.0000000 7.0231799 0.0000000 0.0000000 0.0000000 4.8869229 -------------------------- Born effective charges -------------------------- 1 Cu 1.2679013 0.0000000 0.0000000 0.0000000 1.2679013 0.0000000 0.0000000 0.0000000 0.8261824 2 Cu 1.2679013 0.0000000 0.0000000 0.0000000 1.2679013 0.0000000 0.0000000 0.0000000 0.8261824 3 Br -1.2679013 0.0000000 0.0000000 0.0000000 -1.2679013 0.0000000 0.0000000 0.0000000 -0.8261824 4 Br -1.2679013 0.0000000 0.0000000 0.0000000 -1.2679013 0.0000000 0.0000000 0.0000000 -0.8261824 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) 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 2026-01-08 05:13:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:43]------------------------- 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): [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.767370130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.767370130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.887429130000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 3 Br 0.50000000000000 0.00000000000000 0.27349927117195 79.904 4 Br 0.00000000000000 0.50000000000000 0.72650072882805 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.069480520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.069480520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.774858260000000 Atomic positions (fractional): 1 Cu 0.12500000000000 0.12500000000000 0.00000000000000 63.546 > 1 2 Cu 0.37500000000000 0.12500000000000 0.00000000000000 63.546 > 1 3 Cu 0.62500000000000 0.12500000000000 0.00000000000000 63.546 > 1 4 Cu 0.87500000000000 0.12500000000000 0.00000000000000 63.546 > 1 5 Cu 0.12500000000000 0.37500000000000 0.00000000000000 63.546 > 1 6 Cu 0.37500000000000 0.37500000000000 0.00000000000000 63.546 > 1 7 Cu 0.62500000000000 0.37500000000000 0.00000000000000 63.546 > 1 8 Cu 0.87500000000000 0.37500000000000 0.00000000000000 63.546 > 1 9 Cu 0.12500000000000 0.62500000000000 0.00000000000000 63.546 > 1 10 Cu 0.37500000000000 0.62500000000000 0.00000000000000 63.546 > 1 11 Cu 0.62500000000000 0.62500000000000 0.00000000000000 63.546 > 1 12 Cu 0.87500000000000 0.62500000000000 0.00000000000000 63.546 > 1 13 Cu 0.12500000000000 0.87500000000000 0.00000000000000 63.546 > 1 14 Cu 0.37500000000000 0.87500000000000 0.00000000000000 63.546 > 1 15 Cu 0.62500000000000 0.87500000000000 0.00000000000000 63.546 > 1 16 Cu 0.87500000000000 0.87500000000000 0.00000000000000 63.546 > 1 17 Cu 0.12500000000000 0.12500000000000 0.50000000000000 63.546 > 1 18 Cu 0.37500000000000 0.12500000000000 0.50000000000000 63.546 > 1 19 Cu 0.62500000000000 0.12500000000000 0.50000000000000 63.546 > 1 20 Cu 0.87500000000000 0.12500000000000 0.50000000000000 63.546 > 1 21 Cu 0.12500000000000 0.37500000000000 0.50000000000000 63.546 > 1 22 Cu 0.37500000000000 0.37500000000000 0.50000000000000 63.546 > 1 23 Cu 0.62500000000000 0.37500000000000 0.50000000000000 63.546 > 1 24 Cu 0.87500000000000 0.37500000000000 0.50000000000000 63.546 > 1 25 Cu 0.12500000000000 0.62500000000000 0.50000000000000 63.546 > 1 26 Cu 0.37500000000000 0.62500000000000 0.50000000000000 63.546 > 1 27 Cu 0.62500000000000 0.62500000000000 0.50000000000000 63.546 > 1 28 Cu 0.87500000000000 0.62500000000000 0.50000000000000 63.546 > 1 29 Cu 0.12500000000000 0.87500000000000 0.50000000000000 63.546 > 1 30 Cu 0.37500000000000 0.87500000000000 0.50000000000000 63.546 > 1 31 Cu 0.62500000000000 0.87500000000000 0.50000000000000 63.546 > 1 32 Cu 0.87500000000000 0.87500000000000 0.50000000000000 63.546 > 1 33 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 33 34 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 33 35 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 33 36 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 33 37 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 33 38 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 33 39 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 33 40 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 33 41 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 33 42 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 33 43 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 33 44 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 33 45 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 33 46 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 33 47 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 33 48 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 33 49 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 33 50 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 33 51 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 33 52 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 33 53 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 33 54 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 33 55 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 33 56 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 33 57 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 33 58 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 33 59 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 33 60 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 33 61 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 33 62 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 33 63 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 33 64 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 33 65 Br 0.12500000000000 0.00000000000000 0.13674963558597 79.904 > 65 66 Br 0.37500000000000 0.00000000000000 0.13674963558597 79.904 > 65 67 Br 0.62500000000000 0.00000000000000 0.13674963558597 79.904 > 65 68 Br 0.87500000000000 0.00000000000000 0.13674963558597 79.904 > 65 69 Br 0.12500000000000 0.25000000000000 0.13674963558597 79.904 > 65 70 Br 0.37500000000000 0.25000000000000 0.13674963558597 79.904 > 65 71 Br 0.62500000000000 0.25000000000000 0.13674963558597 79.904 > 65 72 Br 0.87500000000000 0.25000000000000 0.13674963558597 79.904 > 65 73 Br 0.12500000000000 0.50000000000000 0.13674963558597 79.904 > 65 74 Br 0.37500000000000 0.50000000000000 0.13674963558597 79.904 > 65 75 Br 0.62500000000000 0.50000000000000 0.13674963558597 79.904 > 65 76 Br 0.87500000000000 0.50000000000000 0.13674963558597 79.904 > 65 77 Br 0.12500000000000 0.75000000000000 0.13674963558597 79.904 > 65 78 Br 0.37500000000000 0.75000000000000 0.13674963558597 79.904 > 65 79 Br 0.62500000000000 0.75000000000000 0.13674963558597 79.904 > 65 80 Br 0.87500000000000 0.75000000000000 0.13674963558597 79.904 > 65 81 Br 0.12500000000000 0.00000000000000 0.63674963558597 79.904 > 65 82 Br 0.37500000000000 0.00000000000000 0.63674963558597 79.904 > 65 83 Br 0.62500000000000 0.00000000000000 0.63674963558597 79.904 > 65 84 Br 0.87500000000000 0.00000000000000 0.63674963558597 79.904 > 65 85 Br 0.12500000000000 0.25000000000000 0.63674963558597 79.904 > 65 86 Br 0.37500000000000 0.25000000000000 0.63674963558597 79.904 > 65 87 Br 0.62500000000000 0.25000000000000 0.63674963558597 79.904 > 65 88 Br 0.87500000000000 0.25000000000000 0.63674963558597 79.904 > 65 89 Br 0.12500000000000 0.50000000000000 0.63674963558597 79.904 > 65 90 Br 0.37500000000000 0.50000000000000 0.63674963558597 79.904 > 65 91 Br 0.62500000000000 0.50000000000000 0.63674963558597 79.904 > 65 92 Br 0.87500000000000 0.50000000000000 0.63674963558597 79.904 > 65 93 Br 0.12500000000000 0.75000000000000 0.63674963558597 79.904 > 65 94 Br 0.37500000000000 0.75000000000000 0.63674963558597 79.904 > 65 95 Br 0.62500000000000 0.75000000000000 0.63674963558597 79.904 > 65 96 Br 0.87500000000000 0.75000000000000 0.63674963558597 79.904 > 65 97 Br 0.00000000000000 0.12500000000000 0.36325036441403 79.904 > 97 98 Br 0.25000000000000 0.12500000000000 0.36325036441403 79.904 > 97 99 Br 0.50000000000000 0.12500000000000 0.36325036441403 79.904 > 97 100 Br 0.75000000000000 0.12500000000000 0.36325036441403 79.904 > 97 101 Br 0.00000000000000 0.37500000000000 0.36325036441403 79.904 > 97 102 Br 0.25000000000000 0.37500000000000 0.36325036441403 79.904 > 97 103 Br 0.50000000000000 0.37500000000000 0.36325036441403 79.904 > 97 104 Br 0.75000000000000 0.37500000000000 0.36325036441403 79.904 > 97 105 Br 0.00000000000000 0.62500000000000 0.36325036441403 79.904 > 97 106 Br 0.25000000000000 0.62500000000000 0.36325036441403 79.904 > 97 107 Br 0.50000000000000 0.62500000000000 0.36325036441403 79.904 > 97 108 Br 0.75000000000000 0.62500000000000 0.36325036441403 79.904 > 97 109 Br 0.00000000000000 0.87500000000000 0.36325036441403 79.904 > 97 110 Br 0.25000000000000 0.87500000000000 0.36325036441403 79.904 > 97 111 Br 0.50000000000000 0.87500000000000 0.36325036441403 79.904 > 97 112 Br 0.75000000000000 0.87500000000000 0.36325036441403 79.904 > 97 113 Br 0.00000000000000 0.12500000000000 0.86325036441403 79.904 > 97 114 Br 0.25000000000000 0.12500000000000 0.86325036441403 79.904 > 97 115 Br 0.50000000000000 0.12500000000000 0.86325036441403 79.904 > 97 116 Br 0.75000000000000 0.12500000000000 0.86325036441403 79.904 > 97 117 Br 0.00000000000000 0.37500000000000 0.86325036441403 79.904 > 97 118 Br 0.25000000000000 0.37500000000000 0.86325036441403 79.904 > 97 119 Br 0.50000000000000 0.37500000000000 0.86325036441403 79.904 > 97 120 Br 0.75000000000000 0.37500000000000 0.86325036441403 79.904 > 97 121 Br 0.00000000000000 0.62500000000000 0.86325036441403 79.904 > 97 122 Br 0.25000000000000 0.62500000000000 0.86325036441403 79.904 > 97 123 Br 0.50000000000000 0.62500000000000 0.86325036441403 79.904 > 97 124 Br 0.75000000000000 0.62500000000000 0.86325036441403 79.904 > 97 125 Br 0.00000000000000 0.87500000000000 0.86325036441403 79.904 > 97 126 Br 0.25000000000000 0.87500000000000 0.86325036441403 79.904 > 97 127 Br 0.50000000000000 0.87500000000000 0.86325036441403 79.904 > 97 128 Br 0.75000000000000 0.87500000000000 0.86325036441403 79.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0231799 0.0000000 0.0000000 0.0000000 7.0231799 0.0000000 0.0000000 0.0000000 4.8869229 -------------------------- Born effective charges -------------------------- 1 Cu 1.2679013 0.0000000 0.0000000 0.0000000 1.2679013 0.0000000 0.0000000 0.0000000 0.8261824 2 Cu 1.2679013 0.0000000 0.0000000 0.0000000 1.2679013 0.0000000 0.0000000 0.0000000 0.8261824 3 Br -1.2679013 0.0000000 0.0000000 0.0000000 -1.2679013 0.0000000 0.0000000 0.0000000 -0.8261824 4 Br -1.2679013 0.0000000 0.0000000 0.0000000 -1.2679013 0.0000000 0.0000000 0.0000000 -0.8261824 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) 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 ... [ 13 13 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 303, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 -0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.116 ( -0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 -0.000 -0.000) 0.000 4.550 ( 0.000 -0.000 -0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.297 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 12.611 0.000 0.000) 12.611 0.240 ( 11.677 0.000 0.000) 11.677 0.653 ( 30.068 0.000 0.000) 30.068 1.930 ( -1.824 0.000 0.000) 1.824 2.026 ( 6.766 0.000 0.000) 6.766 2.167 ( 4.938 0.000 0.000) 4.938 2.856 ( -7.989 0.000 0.000) 7.989 3.469 ( 8.725 0.000 0.000) 8.725 4.521 ( -2.766 0.000 0.000) 2.766 4.562 ( 1.333 0.000 0.000) 1.333 5.049 ( 1.383 0.000 0.000) 1.383 5.309 ( 1.088 0.000 0.000) 1.088 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 11.257 0.000 0.000) 11.257 0.515 ( 15.047 0.000 0.000) 15.047 1.194 ( 22.327 0.000 0.000) 22.327 1.876 ( -3.442 0.000 0.000) 3.442 2.177 ( 6.829 0.000 0.000) 6.829 2.312 ( 9.073 0.000 0.000) 9.073 2.674 ( -9.303 0.000 0.000) 9.303 3.684 ( 12.084 0.000 0.000) 12.084 4.438 ( -5.403 0.000 0.000) 5.403 4.608 ( 3.229 0.000 0.000) 3.229 5.090 ( 2.568 0.000 0.000) 2.568 5.338 ( 1.642 0.000 0.000) 1.642 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 10.595 0.000 0.000) 10.595 0.827 ( 15.179 0.000 0.000) 15.179 1.551 ( 12.655 0.000 0.000) 12.655 1.791 ( -4.729 0.000 0.000) 4.729 2.276 ( 2.631 0.000 0.000) 2.631 2.490 ( -8.459 0.000 0.000) 8.459 2.529 ( 11.986 0.000 0.000) 11.986 3.954 ( 14.053 0.000 0.000) 14.053 4.302 ( -7.809 0.000 0.000) 7.809 4.690 ( 4.551 0.000 0.000) 4.551 5.150 ( 3.292 0.000 0.000) 3.292 5.371 ( 1.467 0.000 0.000) 1.467 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 9.758 0.000 0.000) 9.758 1.123 ( 13.638 0.000 0.000) 13.638 1.685 ( -5.690 0.000 0.000) 5.690 1.723 ( 4.660 0.000 0.000) 4.660 2.287 ( -1.192 0.000 0.000) 1.192 2.336 ( -6.502 0.000 0.000) 6.502 2.793 ( 13.649 0.000 0.000) 13.649 4.121 ( -9.920 0.000 0.000) 9.920 4.243 ( 13.811 0.000 0.000) 13.811 4.779 ( 3.729 0.000 0.000) 3.729 5.220 ( 3.414 0.000 0.000) 3.414 5.394 ( 0.696 0.000 0.000) 0.696 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 8.840 0.000 0.000) 8.840 1.377 ( 11.125 0.000 0.000) 11.125 1.561 ( -6.445 0.000 0.000) 6.445 1.760 ( -0.668 0.000 0.000) 0.668 2.229 ( -3.832 0.000 0.000) 3.832 2.244 ( -2.636 0.000 0.000) 2.636 3.079 ( 14.238 0.000 0.000) 14.238 3.899 ( -11.695 0.000 0.000) 11.695 4.502 ( 11.282 0.000 0.000) 11.282 4.828 ( 0.799 0.000 0.000) 0.799 5.286 ( 3.023 0.000 0.000) 3.023 5.398 ( -0.362 0.000 0.000) 0.362 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 7.951 0.000 0.000) 7.951 1.422 ( -7.159 0.000 0.000) 7.159 1.574 ( 8.092 0.000 0.000) 8.092 1.705 ( -4.649 0.000 0.000) 4.649 2.183 ( -0.732 0.000 0.000) 0.732 2.195 ( -1.777 0.000 0.000) 1.777 3.368 ( 13.980 0.000 0.000) 13.980 3.646 ( -13.081 0.000 0.000) 13.081 4.695 ( 7.471 0.000 0.000) 7.471 4.804 ( -3.226 0.000 0.000) 3.226 5.341 ( 2.310 0.000 0.000) 2.310 5.379 ( -1.407 0.000 0.000) 1.407 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 8.078 8.078 0.000) 11.424 0.551 ( 12.480 12.480 0.000) 17.650 0.806 ( 18.411 18.411 0.000) 26.037 1.984 ( 1.438 1.438 0.000) 2.033 1.997 ( -3.788 -3.788 0.000) 5.357 2.035 ( 3.859 3.859 0.000) 5.457 3.138 ( 7.314 7.314 0.000) 10.344 3.381 ( 1.073 1.073 0.000) 1.518 4.513 ( -1.659 -1.659 0.000) 2.346 4.555 ( 0.271 0.271 0.000) 0.384 5.064 ( 1.445 1.445 0.000) 2.043 5.321 ( 1.161 1.161 0.000) 1.642 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 13.190 2.838 0.000) 13.492 0.721 ( 7.239 16.763 0.000) 18.260 1.248 ( 20.299 5.861 0.000) 21.128 1.950 ( -3.031 5.966 0.000) 6.692 2.035 ( 5.319 -12.571 0.000) 13.650 2.173 ( 6.834 0.025 0.000) 6.834 3.049 ( -7.244 22.565 0.000) 23.699 3.614 ( 14.705 -6.074 0.000) 15.910 4.441 ( -5.101 0.270 0.000) 5.108 4.592 ( 3.085 -1.452 0.000) 3.410 5.106 ( 2.669 1.609 0.000) 3.116 5.353 ( 1.769 1.362 0.000) 2.232 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 14.125 0.061 0.000) 14.125 0.874 ( 7.771 13.305 0.000) 15.408 1.577 ( 11.734 2.744 0.000) 12.050 1.875 ( -4.253 6.789 0.000) 8.011 2.148 ( 4.595 -13.600 0.000) 14.355 2.272 ( 2.512 -0.230 0.000) 2.522 2.951 ( -1.450 21.732 0.000) 21.781 3.921 ( 15.242 -2.970 0.000) 15.528 4.311 ( -7.495 1.004 0.000) 7.562 4.673 ( 4.583 -1.667 0.000) 4.877 5.169 ( 3.395 1.813 0.000) 3.849 5.388 ( 1.608 1.630 0.000) 2.290 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 7.830 10.041 0.000) 12.733 1.097 ( 12.632 -1.697 0.000) 12.746 1.736 ( 4.319 1.423 0.000) 4.548 1.780 ( -4.869 7.667 0.000) 9.082 2.194 ( -0.026 -9.392 0.000) 9.392 2.279 ( -1.451 -0.668 0.000) 1.598 3.007 ( 6.680 16.600 0.000) 17.893 4.138 ( -9.476 1.790 0.000) 9.643 4.226 ( 14.281 -1.557 0.000) 14.366 4.763 ( 3.829 -1.544 0.000) 4.129 5.241 ( 3.497 1.993 0.000) 4.025 5.414 ( 0.813 1.887 0.000) 2.055 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 7.329 7.411 0.000) 10.423 1.322 ( 8.851 -3.147 0.000) 9.394 1.684 ( -4.074 8.897 0.000) 9.786 1.772 ( -0.464 1.254 0.000) 1.337 2.171 ( -1.549 -4.924 0.000) 5.162 2.230 ( -2.932 -1.260 0.000) 3.191 3.196 ( 11.123 10.724 0.000) 15.451 3.927 ( -11.036 2.886 0.000) 11.407 4.491 ( 11.407 -1.064 0.000) 11.457 4.814 ( 0.905 -1.336 0.000) 1.613 5.308 ( 3.078 2.122 0.000) 3.739 5.420 ( -0.290 2.078 0.000) 2.098 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 6.060 4.601 0.000) 7.609 1.414 ( -0.848 -0.752 0.000) 1.133 1.655 ( 2.174 6.858 0.000) 7.195 1.728 ( -3.507 2.436 0.000) 4.270 2.152 ( 0.021 -2.834 0.000) 2.834 2.175 ( -2.126 -1.909 0.000) 2.857 3.439 ( 12.344 6.897 0.000) 14.140 3.690 ( -12.080 4.486 0.000) 12.886 4.684 ( 7.444 -1.011 0.000) 7.513 4.792 ( -3.141 -1.140 0.000) 3.342 5.364 ( 2.332 2.188 0.000) 3.198 5.402 ( -1.385 2.179 0.000) 2.582 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 8.324 8.324 0.000) 11.772 0.977 ( 7.995 7.995 0.000) 11.306 1.447 ( 12.359 12.359 0.000) 17.478 1.917 ( 0.025 0.025 0.000) 0.036 2.032 ( 0.502 0.502 0.000) 0.710 2.210 ( 3.891 3.891 0.000) 5.503 3.467 ( 8.561 8.561 0.000) 12.107 3.487 ( 4.486 4.486 0.000) 6.344 4.432 ( -2.018 -2.018 0.000) 2.854 4.573 ( 0.597 0.597 0.000) 0.844 5.153 ( 2.938 2.938 0.000) 4.155 5.390 ( 2.112 2.112 0.000) 2.987 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 11.079 3.680 0.000) 11.674 1.102 ( 5.238 7.555 0.000) 9.193 1.671 ( 8.490 6.210 0.000) 10.519 1.972 ( 3.965 -3.974 0.000) 5.614 1.995 ( -3.195 3.517 0.000) 4.752 2.277 ( 1.593 0.925 0.000) 1.842 3.384 ( -2.547 20.498 0.000) 20.656 3.851 ( 17.534 -3.397 0.000) 17.860 4.346 ( -6.009 2.216 0.000) 6.405 4.628 ( 4.243 -2.388 0.000) 4.868 5.222 ( 3.665 3.271 0.000) 4.912 5.433 ( 1.989 2.567 0.000) 3.248 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 10.692 0.569 0.000) 10.708 1.209 ( 5.384 5.651 0.000) 7.806 1.787 ( 3.106 3.382 0.000) 4.592 1.919 ( -4.010 4.514 0.000) 6.038 2.039 ( 2.178 -5.345 0.000) 5.772 2.266 ( -2.390 -0.544 0.000) 2.451 3.384 ( 2.574 19.495 0.000) 19.664 4.187 ( 15.221 -1.960 0.000) 15.347 4.200 ( -8.024 4.443 0.000) 9.172 4.719 ( 4.049 -2.692 0.000) 4.863 5.298 ( 3.695 3.546 0.000) 5.121 5.466 ( 1.142 3.015 0.000) 3.224 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 8.057 -1.175 0.000) 8.142 1.317 ( 4.965 3.895 0.000) 6.311 1.814 ( -0.113 2.599 0.000) 2.601 1.840 ( -3.434 5.219 0.000) 6.247 2.062 ( 0.421 -5.210 0.000) 5.227 2.197 ( -3.961 -1.942 0.000) 4.411 3.481 ( 6.683 16.371 0.000) 17.682 4.024 ( -9.145 6.621 0.000) 11.290 4.463 ( 11.593 -1.524 0.000) 11.693 4.776 ( 1.212 -2.374 0.000) 2.665 5.369 ( 3.184 3.702 0.000) 4.883 5.477 ( -0.062 3.380 0.000) 3.381 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 3.064 -0.966 0.000) 3.213 1.398 ( 2.434 1.636 0.000) 2.933 1.791 ( -1.068 5.191 0.000) 5.300 1.796 ( -1.112 3.522 0.000) 3.693 2.075 ( 1.254 -4.531 0.000) 4.701 2.121 ( -3.188 -3.371 0.000) 4.640 3.643 ( 8.843 12.641 0.000) 15.427 3.832 ( -9.496 9.308 0.000) 13.297 4.656 ( 7.291 -1.640 0.000) 7.474 4.760 ( -2.866 -1.977 0.000) 3.482 5.426 ( 2.338 3.729 0.000) 4.402 5.463 ( -1.276 3.623 0.000) 3.841 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 6.932 6.932 0.000) 9.804 1.201 ( 3.333 3.333 0.000) 4.714 1.792 ( 4.725 4.725 0.000) 6.683 1.950 ( 0.736 0.736 0.000) 1.041 2.006 ( -1.773 -1.773 0.000) 2.507 2.290 ( -0.474 -0.474 0.000) 0.670 3.750 ( 7.946 7.946 0.000) 11.237 3.834 ( 9.271 9.271 0.000) 13.112 4.374 ( -0.584 -0.584 0.000) 0.827 4.603 ( 0.865 0.865 0.000) 1.223 5.298 ( 3.988 3.988 0.000) 5.640 5.486 ( 2.504 2.504 0.000) 3.541 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 7.825 3.216 0.000) 8.460 1.270 ( 3.707 1.217 0.000) 3.902 1.852 ( 1.302 2.431 0.000) 2.758 1.949 ( -3.304 -1.012 0.000) 3.455 1.968 ( 0.507 -2.187 0.000) 2.245 2.244 ( -3.962 -2.236 0.000) 4.550 3.777 ( 1.319 18.413 0.000) 18.460 4.157 ( 15.619 -0.730 0.000) 15.636 4.309 ( -5.128 5.559 0.000) 7.563 4.661 ( 3.777 -2.571 0.000) 4.569 5.379 ( 3.894 4.224 0.000) 5.745 5.529 ( 1.617 3.042 0.000) 3.445 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 6.589 0.637 0.000) 6.620 1.350 ( 3.848 -0.002 0.000) 3.848 1.857 ( -0.479 1.274 0.000) 1.361 1.885 ( -2.707 -0.347 0.000) 2.729 1.967 ( -0.330 -4.164 0.000) 4.177 2.143 ( -5.481 -3.677 0.000) 6.600 3.831 ( 3.827 17.030 0.000) 17.454 4.187 ( -6.480 8.823 0.000) 10.947 4.435 ( 11.455 -1.076 0.000) 11.505 4.722 ( 1.623 -2.752 0.000) 3.195 5.453 ( 3.226 4.292 0.000) 5.369 5.550 ( 0.320 3.531 0.000) 3.545 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 3.527 -0.534 0.000) 3.567 1.406 ( 0.999 -0.465 0.000) 1.102 1.844 ( -0.535 0.883 0.000) 1.032 1.847 ( -0.982 0.444 0.000) 1.078 1.974 ( 1.525 -5.248 0.000) 5.465 2.037 ( -4.490 -4.887 0.000) 6.636 3.928 ( 5.599 14.502 0.000) 15.545 4.053 ( -6.492 11.658 0.000) 13.344 4.622 ( 6.865 -1.609 0.000) 7.051 4.716 ( -2.367 -2.231 0.000) 3.252 5.509 ( 2.228 4.185 0.000) 4.741 5.542 ( -1.023 3.923 0.000) 4.054 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 4.589 4.589 0.000) 6.490 1.294 ( 1.719 1.719 0.000) 2.431 1.876 ( 0.010 0.010 0.000) 0.015 1.905 ( -2.761 -2.761 0.000) 3.905 1.929 ( -1.904 -1.904 0.000) 2.692 2.165 ( -5.270 -5.270 0.000) 7.453 4.080 ( 7.573 7.573 0.000) 10.710 4.200 ( 8.288 8.288 0.000) 11.721 4.386 ( 1.005 1.005 0.000) 1.421 4.637 ( 0.689 0.689 0.000) 0.975 5.464 ( 3.979 3.979 0.000) 5.627 5.584 ( 2.162 2.162 0.000) 3.057 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 4.400 1.803 0.000) 4.755 1.345 ( 2.933 -0.060 0.000) 2.934 1.854 ( -2.018 -2.189 0.000) 2.977 1.862 ( -1.168 -0.721 0.000) 1.372 1.887 ( -2.052 -3.787 0.000) 4.307 2.043 ( -6.351 -5.963 0.000) 8.712 4.147 ( 2.360 13.230 0.000) 13.439 4.354 ( -3.271 6.734 0.000) 7.486 4.427 ( 10.461 0.612 0.000) 10.478 4.671 ( 1.620 -1.905 0.000) 2.501 5.538 ( 3.124 3.885 0.000) 4.985 5.615 ( 0.814 2.709 0.000) 2.829 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 2.628 0.014 0.000) 2.628 1.392 ( 1.037 -0.650 0.000) 1.224 1.830 ( -0.301 -1.614 0.000) 1.642 1.838 ( -0.960 -1.190 0.000) 1.529 1.866 ( 0.627 -5.194 0.000) 5.232 1.924 ( -4.805 -5.994 0.000) 7.682 4.204 ( 3.273 11.853 0.000) 12.296 4.278 ( -3.872 9.682 0.000) 10.427 4.596 ( 6.036 -0.767 0.000) 6.085 4.674 ( -1.683 -1.691 0.000) 2.386 5.590 ( 1.960 3.616 0.000) 4.113 5.616 ( -0.623 3.209 0.000) 3.269 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 2.128 2.128 0.000) 3.009 1.358 ( 1.334 1.334 0.000) 1.887 1.812 ( -3.361 -3.361 0.000) 4.753 1.813 ( -1.525 -1.525 0.000) 2.156 1.837 ( -1.474 -1.474 0.000) 2.085 1.914 ( -6.270 -6.270 0.000) 8.866 4.336 ( 4.784 4.784 0.000) 6.766 4.437 ( 1.267 1.267 0.000) 1.792 4.485 ( 5.477 5.477 0.000) 7.745 4.655 ( 0.185 0.185 0.000) 0.262 5.607 ( 2.853 2.853 0.000) 4.035 5.657 ( 1.364 1.364 0.000) 1.930 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 1.403 0.480 0.000) 1.483 1.386 ( 0.846 0.114 0.000) 0.853 1.766 ( -0.542 -4.288 0.000) 4.322 1.796 ( -0.536 -1.753 0.000) 1.833 1.805 ( -3.533 -5.042 0.000) 6.156 1.809 ( -1.102 -1.467 0.000) 1.835 4.392 ( 1.928 6.264 0.000) 6.554 4.428 ( -1.481 4.720 0.000) 4.946 4.599 ( 4.456 1.197 0.000) 4.613 4.653 ( -1.002 -0.225 0.000) 1.027 5.652 ( 1.546 2.436 0.000) 2.885 5.669 ( -0.117 1.921 0.000) 1.925 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.523 0.523 0.000) 0.740 1.393 ( 0.346 0.346 0.000) 0.489 1.703 ( -1.522 -1.522 0.000) 2.153 1.716 ( -2.784 -2.784 0.000) 3.937 1.780 ( -0.275 -0.275 0.000) 0.389 1.785 ( -0.785 -0.785 0.000) 1.110 4.466 ( 1.585 1.585 0.000) 2.242 4.476 ( 0.535 0.535 0.000) 0.757 4.637 ( 1.882 1.882 0.000) 2.662 4.656 ( -0.025 -0.025 0.000) 0.036 5.688 ( 1.025 1.025 0.000) 1.449 5.694 ( 0.450 0.450 0.000) 0.637 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 0.000 11.759) 11.759 0.264 ( 0.000 0.000 11.759) 11.759 0.386 ( -0.000 -0.000 17.335) 17.335 1.921 ( 0.000 -0.000 -2.003) 2.003 1.921 ( 0.000 0.000 -2.003) 2.003 2.160 ( 0.000 -0.000 3.533) 3.533 2.160 ( -0.000 -0.000 3.533) 3.533 2.960 ( 0.000 0.000 0.497) 0.497 4.542 ( 0.000 0.000 -0.691) 0.691 4.542 ( 0.000 0.000 -0.691) 0.691 5.003 ( 0.000 0.000 -2.743) 2.743 5.702 ( -0.000 -0.000 2.016) 2.016 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 6.470 0.000 9.246) 11.285 0.352 ( 7.469 0.000 8.376) 11.222 0.741 ( 25.296 0.000 6.986) 26.243 1.907 ( -1.491 0.000 -1.809) 2.344 2.031 ( 7.052 0.000 0.176) 7.054 2.206 ( 4.458 0.000 3.198) 5.486 2.668 ( 7.339 0.000 -15.343) 17.008 3.179 ( 23.463 0.000 -9.291) 25.236 4.514 ( -2.756 0.000 -0.682) 2.839 4.555 ( 1.320 0.000 -0.717) 1.502 4.992 ( -0.056 0.000 -2.989) 2.990 5.536 ( -7.383 0.000 10.609) 12.925 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 9.467 0.000 4.703) 10.570 0.540 ( 12.365 0.000 2.762) 12.670 1.223 ( 20.382 0.000 2.219) 20.502 1.859 ( -3.190 0.000 -1.433) 3.497 2.183 ( 6.740 0.000 0.512) 6.760 2.340 ( 8.591 0.000 2.462) 8.937 2.623 ( -6.207 0.000 -4.241) 7.518 3.597 ( 17.176 0.000 -6.434) 18.341 4.430 ( -5.380 0.000 -0.651) 5.419 4.600 ( 3.239 0.000 -0.720) 3.319 5.021 ( 2.714 0.000 -4.075) 4.896 5.461 ( -1.255 0.000 8.177) 8.273 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 9.614 0.000 2.503) 9.935 0.815 ( 14.039 0.000 -0.729) 14.058 1.548 ( 11.434 0.000 -0.488) 11.444 1.779 ( -4.573 0.000 -1.130) 4.711 2.279 ( 2.503 0.000 0.343) 2.526 2.480 ( -7.231 0.000 -0.866) 7.282 2.548 ( 11.588 0.000 1.715) 11.714 3.927 ( 15.662 0.000 -2.312) 15.832 4.296 ( -7.767 0.000 -0.592) 7.789 4.683 ( 4.610 0.000 -0.632) 4.653 5.092 ( 4.046 0.000 -3.831) 5.572 5.451 ( -0.079 0.000 5.806) 5.807 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 9.164 0.000 1.142) 9.235 1.096 ( 13.150 0.000 -2.301) 13.350 1.674 ( -5.581 0.000 -0.912) 5.655 1.701 ( 4.060 0.000 -2.070) 4.557 2.289 ( -1.239 0.000 0.230) 1.261 2.343 ( -5.962 0.000 0.556) 5.988 2.805 ( 13.331 0.000 1.079) 13.374 4.115 ( -9.853 0.000 -0.492) 9.866 4.237 ( 14.381 0.000 -0.608) 14.394 4.773 ( 3.767 0.000 -0.523) 3.803 5.178 ( 4.216 0.000 -2.908) 5.121 5.447 ( -0.516 0.000 3.934) 3.967 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 8.481 0.000 0.292) 8.486 1.344 ( 10.990 0.000 -2.910) 11.369 1.552 ( -6.346 0.000 -0.732) 6.388 1.731 ( -0.848 0.000 -2.669) 2.800 2.237 ( -3.398 0.000 0.670) 3.463 2.252 ( -2.824 0.000 0.722) 2.915 3.085 ( 13.991 0.000 0.568) 14.002 3.896 ( -11.596 0.000 -0.341) 11.601 4.502 ( 11.374 0.000 -0.064) 11.374 4.823 ( 0.854 0.000 -0.435) 0.958 5.261 ( 3.808 0.000 -1.844) 4.231 5.427 ( -1.431 0.000 2.224) 2.645 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 7.739 0.000 -0.222) 7.742 1.416 ( -7.030 0.000 -0.529) 7.049 1.540 ( 8.159 0.000 -2.979) 8.686 1.673 ( -4.756 0.000 -2.838) 5.539 2.193 ( -0.753 0.000 0.871) 1.151 2.204 ( -1.670 0.000 0.777) 1.842 3.370 ( 13.792 0.000 0.173) 13.793 3.644 ( -12.942 0.000 -0.125) 12.943 4.694 ( 7.357 0.000 -0.085) 7.358 4.801 ( -3.102 0.000 -0.284) 3.115 5.332 ( 3.150 0.000 -0.676) 3.222 5.388 ( -2.356 0.000 0.673) 2.451 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 5.538 5.538 5.775) 9.730 0.604 ( 11.062 11.062 4.508) 16.281 0.876 ( 15.777 15.777 5.462) 22.971 1.972 ( 0.632 0.632 -1.245) 1.533 1.993 ( 1.634 1.634 0.580) 2.382 2.086 ( -0.319 -0.319 3.570) 3.598 3.096 ( 13.136 13.136 -19.038) 26.601 3.139 ( 7.244 7.244 0.130) 10.246 4.505 ( -1.689 -1.689 -0.749) 2.503 4.548 ( 0.297 0.297 -0.647) 0.772 4.997 ( 0.893 0.893 -3.563) 3.780 5.491 ( -2.618 -2.618 9.919) 10.588 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 11.518 2.310 1.589) 11.854 0.759 ( 6.486 15.467 3.195) 17.074 1.269 ( 18.511 5.124 1.577) 19.272 1.932 ( -2.369 5.376 -0.999) 5.959 2.077 ( 4.419 -10.553 3.141) 11.864 2.178 ( 6.465 -0.217 0.484) 6.487 3.008 ( -5.165 23.026 -3.627) 23.875 3.549 ( 18.284 -4.292 -4.842) 19.395 4.433 ( -5.069 0.192 -0.721) 5.124 4.585 ( 3.084 -1.370 -0.645) 3.436 5.038 ( 3.025 1.747 -4.188) 5.454 5.462 ( -0.371 0.254 7.503) 7.517 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 13.268 0.041 -0.946) 13.302 0.898 ( 7.179 12.910 2.040) 14.912 1.568 ( 10.598 2.287 -0.917) 10.881 1.866 ( -3.954 7.147 -0.640) 8.192 2.171 ( 3.768 -12.618 1.911) 13.307 2.275 ( 2.492 -0.449 0.246) 2.544 2.944 ( -0.336 21.381 -0.601) 21.393 3.900 ( 16.497 -2.453 -1.812) 16.777 4.304 ( -7.445 0.947 -0.647) 7.533 4.666 ( 4.626 -1.619 -0.585) 4.936 5.113 ( 4.147 2.043 -3.752) 5.954 5.463 ( 0.231 1.121 5.455) 5.574 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 7.706 8.053 0.492) 11.157 1.076 ( 11.964 0.536 -1.515) 12.072 1.708 ( 3.273 1.325 -2.460) 4.303 1.779 ( -4.224 8.002 -0.237) 9.052 2.206 ( -0.254 -8.909 1.035) 8.973 2.282 ( -1.408 -0.896 0.278) 1.692 3.013 ( 6.889 16.294 0.518) 17.698 4.131 ( -9.311 1.681 -0.572) 9.479 4.222 ( 14.649 -1.336 -0.410) 14.716 4.757 ( 3.860 -1.521 -0.500) 4.179 5.201 ( 4.264 2.168 -2.825) 5.555 5.464 ( -0.314 1.588 3.720) 4.057 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 7.030 7.048 0.236) 9.958 1.296 ( 8.972 -2.262 -2.235) 9.519 1.674 ( -3.991 8.406 -0.993) 9.358 1.747 ( -0.785 2.158 -2.134) 3.135 2.181 ( -1.585 -4.910 0.843) 5.227 2.235 ( -2.808 -1.416 0.438) 3.175 3.202 ( 10.974 10.647 0.488) 15.298 3.923 ( -10.927 2.835 -0.387) 11.296 4.491 ( 11.460 -1.014 -0.010) 11.505 4.809 ( 0.958 -1.317 -0.422) 1.682 5.284 ( 3.829 2.227 -1.788) 4.777 5.447 ( -1.292 1.921 2.114) 3.134 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 5.757 4.416 -0.253) 7.260 1.400 ( 0.021 -0.817 -1.254) 1.497 1.636 ( 1.473 7.551 -1.674) 7.873 1.702 ( -3.450 3.101 -2.317) 5.185 2.161 ( -0.030 -2.956 0.766) 3.053 2.183 ( -2.013 -2.048 0.646) 2.943 3.441 ( 12.158 6.877 0.161) 13.969 3.689 ( -11.929 4.455 -0.150) 12.735 4.684 ( 7.326 -0.998 -0.072) 7.394 4.789 ( -3.022 -1.126 -0.276) 3.237 5.355 ( 3.134 2.226 -0.654) 3.899 5.411 ( -2.282 2.133 0.643) 3.189 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 7.663 7.663 0.149) 10.838 1.000 ( 7.647 7.647 1.934) 10.987 1.448 ( 11.266 11.266 -0.120) 15.934 1.945 ( 0.016 0.016 2.536) 2.536 2.046 ( 0.597 0.597 1.226) 1.489 2.208 ( 3.657 3.657 -0.185) 5.175 3.427 ( 6.623 6.623 -5.104) 10.666 3.471 ( 8.741 8.741 0.390) 12.367 4.422 ( -2.051 -2.051 -0.882) 3.032 4.567 ( 0.651 0.651 -0.463) 1.030 5.092 ( 3.450 3.450 -4.064) 6.350 5.474 ( 0.912 0.912 6.085) 6.221 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 10.563 3.691 -1.103) 11.244 1.120 ( 5.150 7.430 1.595) 9.180 1.652 ( 7.715 5.715 -1.779) 9.765 1.977 ( 0.757 0.224 0.802) 1.125 2.024 ( -0.560 -0.124 2.264) 2.335 2.275 ( 1.623 0.639 -0.258) 1.763 3.375 ( -1.705 20.542 -0.831) 20.630 3.842 ( 18.072 -2.709 -0.693) 18.287 4.337 ( -5.920 2.121 -0.798) 6.339 4.623 ( 4.230 -2.298 -0.454) 4.835 5.173 ( 4.338 3.701 -3.434) 6.656 5.495 ( 0.948 1.846 4.602) 5.048 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 10.243 0.950 -1.950) 10.471 1.228 ( 5.456 5.699 1.513) 8.033 1.756 ( 2.705 3.311 -2.718) 5.066 1.928 ( -3.639 5.034 0.749) 6.257 2.056 ( 1.576 -5.265 1.450) 5.684 2.265 ( -2.311 -0.792 -0.145) 2.447 3.386 ( 2.843 19.395 0.171) 19.603 4.176 ( 6.150 0.288 -0.796) 6.208 4.204 ( 1.358 2.355 0.088) 2.720 4.714 ( 4.062 -2.653 -0.448) 4.872 5.263 ( 4.359 3.836 -2.569) 6.350 5.508 ( 0.219 2.572 3.186) 4.100 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 7.841 -0.288 -2.263) 8.166 1.337 ( 4.944 3.589 1.274) 6.240 1.777 ( -0.220 3.201 -2.727) 4.211 1.856 ( -3.188 5.475 0.839) 6.391 2.071 ( 0.201 -5.271 0.788) 5.333 2.198 ( -3.822 -2.185 0.063) 4.403 3.485 ( 6.618 16.270 0.323) 17.567 4.018 ( -9.003 6.524 -0.519) 11.131 4.465 ( 11.549 -1.409 0.157) 11.635 4.771 ( 1.268 -2.339 -0.387) 2.688 5.348 ( 3.843 3.871 -1.628) 5.693 5.501 ( -0.903 3.144 1.833) 3.750 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 4.217 -0.065 -1.496) 4.475 1.406 ( 1.108 1.085 0.114) 1.555 1.771 ( 0.288 4.756 -1.488) 4.991 1.800 ( -2.292 5.230 -0.053) 5.710 2.081 ( 1.138 -4.675 0.519) 4.839 2.124 ( -3.048 -3.588 0.316) 4.719 3.644 ( 8.670 12.571 0.082) 15.271 3.830 ( -9.328 9.240 -0.239) 13.132 4.656 ( 7.157 -1.586 -0.008) 7.330 4.757 ( -2.748 -1.934 -0.234) 3.368 5.418 ( 3.043 3.786 -0.595) 4.893 5.471 ( -2.048 3.551 0.563) 4.138 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 6.911 6.911 -1.176) 9.844 1.219 ( 3.384 3.384 1.550) 5.030 1.765 ( 4.408 4.408 -2.456) 6.701 1.967 ( 0.383 0.383 1.580) 1.670 2.026 ( -1.565 -1.565 1.732) 2.811 2.285 ( -0.490 -0.490 -0.536) 0.877 3.735 ( 8.386 8.386 -1.331) 11.935 3.845 ( 9.378 9.378 1.024) 13.302 4.364 ( -0.553 -0.553 -0.916) 1.205 4.600 ( 0.892 0.892 -0.302) 1.297 5.259 ( 4.495 4.495 -2.869) 6.974 5.533 ( 1.778 1.778 3.571) 4.368 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 7.708 3.618 -1.290) 8.612 1.289 ( 3.772 1.285 1.659) 4.317 1.821 ( 1.257 2.410 -2.639) 3.789 1.965 ( -2.141 -0.723 1.225) 2.570 1.985 ( -0.779 -2.216 1.638) 2.864 2.239 ( -3.899 -2.299 -0.467) 4.550 3.777 ( 1.552 18.214 -0.054) 18.280 4.159 ( 15.072 -0.386 0.210) 15.078 4.303 ( -4.532 5.456 -0.551) 7.114 4.658 ( 3.766 -2.469 -0.332) 4.515 5.351 ( 4.409 4.559 -2.173) 6.704 5.562 ( 0.933 2.576 2.518) 3.721 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 6.632 1.298 -1.287) 6.880 1.369 ( 3.622 0.045 1.458) 3.905 1.829 ( -0.099 1.485 -2.042) 2.526 1.908 ( -2.696 0.031 1.565) 3.118 1.975 ( -0.559 -4.185 0.722) 4.284 2.140 ( -5.362 -3.772 -0.294) 6.563 3.832 ( 3.780 16.866 0.093) 17.285 4.179 ( -6.222 8.621 -0.748) 10.658 4.440 ( 11.222 -0.812 0.478) 11.261 4.719 ( 1.689 -2.653 -0.285) 3.158 5.435 ( 3.761 4.483 -1.393) 6.015 5.568 ( -0.332 3.276 1.473) 3.607 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 4.171 0.095 -0.712) 4.232 1.413 ( 0.163 -0.234 0.511) 0.585 1.832 ( 0.730 1.227 -0.624) 1.558 1.861 ( -1.948 0.746 0.831) 2.245 1.978 ( 1.321 -5.288 0.349) 5.462 2.037 ( -4.307 -5.001 -0.012) 6.600 3.927 ( 5.448 14.365 -0.100) 15.364 4.049 ( -6.315 11.533 -0.405) 13.155 4.624 ( 6.699 -1.472 0.163) 6.861 4.715 ( -2.236 -2.119 -0.107) 3.082 5.502 ( 2.807 4.245 -0.518) 5.115 5.548 ( -1.644 3.839 0.449) 4.200 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 4.854 4.854 -0.693) 6.899 1.315 ( 1.760 1.760 1.812) 3.078 1.845 ( 0.047 0.047 -2.242) 2.243 1.936 ( -2.041 -2.041 0.658) 2.961 1.936 ( -2.437 -2.437 2.184) 4.080 2.160 ( -5.232 -5.232 -0.474) 7.414 4.071 ( 7.541 7.541 -0.771) 10.693 4.209 ( 8.007 8.007 0.872) 11.357 4.381 ( 1.286 1.286 -0.508) 1.889 4.636 ( 0.793 0.793 -0.112) 1.127 5.443 ( 4.338 4.338 -1.681) 6.362 5.607 ( 1.699 1.699 1.808) 3.007 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 4.613 2.394 -0.232) 5.203 1.365 ( 2.806 0.022 1.713) 3.288 1.835 ( -0.696 -0.724 -1.203) 1.568 1.883 ( -2.319 -2.160 1.163) 3.376 1.896 ( -1.987 -3.473 1.077) 4.143 2.039 ( -6.252 -5.939 -0.347) 8.630 4.142 ( 2.408 12.825 -0.395) 13.055 4.337 ( -2.036 5.940 -1.308) 6.414 4.443 ( 9.109 1.568 1.238) 9.326 4.672 ( 1.697 -1.654 0.016) 2.370 5.524 ( 3.518 4.097 -1.101) 5.511 5.628 ( 0.348 2.440 1.068) 2.686 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 3.089 0.643 0.369) 3.177 1.406 ( 0.560 -0.295 1.168) 1.328 1.829 ( 0.390 -1.221 -0.042) 1.283 1.848 ( -1.249 -1.679 0.800) 2.240 1.871 ( 0.220 -4.862 0.534) 4.897 1.923 ( -4.618 -5.977 -0.096) 7.554 4.199 ( 3.157 11.558 -0.473) 11.991 4.269 ( -3.665 9.389 -0.749) 10.107 4.602 ( 5.793 -0.441 0.553) 5.836 4.677 ( -1.536 -1.425 0.217) 2.106 5.585 ( 2.395 3.678 -0.431) 4.410 5.620 ( -1.084 3.112 0.308) 3.310 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 2.578 2.578 0.671) 3.707 1.379 ( 1.363 1.363 1.861) 2.679 1.814 ( -1.006 -1.006 -0.108) 1.427 1.816 ( -3.394 -3.394 0.433) 4.819 1.849 ( -1.799 -1.799 1.187) 2.807 1.911 ( -6.190 -6.190 -0.249) 8.758 4.323 ( 4.639 4.639 -1.107) 6.653 4.412 ( 1.745 1.745 -1.654) 2.971 4.512 ( 4.903 4.903 1.814) 7.167 4.661 ( 0.426 0.426 0.507) 0.787 5.598 ( 3.093 3.093 -0.748) 4.438 5.664 ( 1.078 1.078 0.618) 1.645 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 1.749 1.008 1.387) 2.449 1.406 ( 0.719 0.400 1.799) 1.979 1.768 ( -0.704 -4.176 0.194) 4.240 1.800 ( -2.348 -3.513 0.132) 4.228 1.807 ( -1.474 -3.191 0.360) 3.533 1.818 ( -1.146 -1.588 0.830) 2.127 4.379 ( 1.865 5.837 -1.154) 6.236 4.411 ( -1.219 4.327 -1.366) 4.698 4.614 ( 4.072 1.621 1.244) 4.556 4.663 ( -0.819 0.174 0.831) 1.180 5.648 ( 1.817 2.507 -0.330) 3.114 5.671 ( -0.406 1.814 0.139) 1.864 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.786 0.786 2.109) 2.384 1.418 ( 0.472 0.472 2.215) 2.313 1.704 ( -1.619 -1.619 0.146) 2.294 1.716 ( -2.744 -2.744 0.004) 3.881 1.787 ( -0.271 -0.271 0.655) 0.759 1.793 ( -0.790 -0.790 0.705) 1.321 4.447 ( 1.468 1.468 -1.571) 2.603 4.456 ( 0.543 0.543 -1.644) 1.814 4.655 ( 1.816 1.816 1.478) 2.962 4.672 ( 0.151 0.151 1.294) 1.311 5.685 ( 1.112 1.112 -0.202) 1.586 5.693 ( 0.346 0.346 -0.041) 0.492 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.000 -0.000 8.872) 8.872 0.486 ( 0.000 0.000 8.872) 8.872 0.718 ( 0.000 0.000 13.516) 13.516 1.881 ( 0.000 -0.000 -1.646) 1.646 1.881 ( -0.000 0.000 -1.646) 1.646 2.243 ( -0.000 -0.000 3.879) 3.879 2.243 ( -0.000 -0.000 3.879) 3.879 2.973 ( 0.000 0.000 0.699) 0.699 4.523 ( -0.000 0.000 -1.018) 1.018 4.523 ( 0.000 -0.000 -1.018) 1.018 4.932 ( 0.000 0.000 -3.514) 3.514 5.752 ( 0.000 0.000 2.425) 2.425 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 4.214 0.000 7.750) 8.821 0.565 ( 2.758 0.000 10.928) 11.270 0.890 ( 17.223 0.000 6.047) 18.254 1.867 ( -1.352 0.000 -1.696) 2.169 2.019 ( 9.267 0.000 -1.377) 9.369 2.283 ( 3.948 0.000 3.713) 5.419 2.443 ( 11.414 0.000 -4.814) 12.388 3.099 ( 13.772 0.000 -1.091) 13.816 4.495 ( -2.730 0.000 -1.004) 2.908 4.535 ( 1.266 0.000 -1.068) 1.656 4.927 ( -0.087 0.000 -3.050) 3.051 5.692 ( -4.404 0.000 4.955) 6.629 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 6.086 0.000 6.753) 9.091 0.645 ( 6.632 0.000 5.486) 8.607 1.261 ( 16.441 0.000 0.771) 16.459 1.824 ( -2.932 0.000 -1.672) 3.375 2.193 ( 7.087 0.000 0.316) 7.094 2.403 ( 7.755 0.000 3.145) 8.369 2.531 ( -1.187 0.000 -3.626) 3.815 3.476 ( 20.091 0.000 -4.346) 20.555 4.412 ( -5.320 0.000 -0.956) 5.405 4.580 ( 3.313 0.000 -1.061) 3.479 4.949 ( 2.423 0.000 -2.723) 3.645 5.617 ( -2.709 0.000 6.087) 6.663 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 7.591 0.000 3.325) 8.287 0.816 ( 10.341 0.000 1.128) 10.402 1.520 ( 8.896 0.000 -2.266) 9.180 1.749 ( -4.319 0.000 -1.513) 4.576 2.291 ( 2.387 0.000 0.672) 2.480 2.460 ( -4.818 0.000 -0.814) 4.887 2.594 ( 10.732 0.000 2.326) 10.982 3.870 ( 18.261 0.000 -2.786) 18.472 4.279 ( -7.661 0.000 -0.866) 7.710 4.666 ( 4.815 0.000 -0.860) 4.891 5.022 ( 4.519 0.000 -2.587) 5.207 5.573 ( -1.842 0.000 5.198) 5.515 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 7.788 0.000 1.637) 7.958 1.043 ( 11.439 0.000 -2.278) 11.663 1.636 ( 2.934 0.000 -3.894) 4.876 1.650 ( -5.351 0.000 -1.302) 5.507 2.299 ( -1.195 0.000 0.715) 1.393 2.356 ( -4.980 0.000 0.665) 5.024 2.834 ( 12.592 0.000 1.506) 12.681 4.102 ( -9.686 0.000 -0.717) 9.713 4.217 ( 15.553 0.000 -1.215) 15.600 4.760 ( 3.952 0.000 -0.576) 3.993 5.122 ( 5.057 0.000 -2.158) 5.498 5.532 ( -2.336 0.000 3.743) 4.412 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 7.599 0.000 0.453) 7.612 1.269 ( 10.452 0.000 -3.745) 11.103 1.532 ( -6.107 0.000 -1.067) 6.200 1.654 ( -1.020 0.000 -4.263) 4.384 2.255 ( -2.786 0.000 0.951) 2.944 2.272 ( -3.040 0.000 1.025) 3.208 3.101 ( 13.398 0.000 0.805) 13.422 3.886 ( -11.352 0.000 -0.494) 11.362 4.496 ( 11.672 0.000 -0.523) 11.684 4.814 ( 1.003 0.000 -0.358) 1.065 5.224 ( 4.821 0.000 -1.490) 5.046 5.475 ( -3.197 0.000 2.119) 3.836 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 7.206 0.000 -0.305) 7.212 1.401 ( -6.703 0.000 -0.768) 6.747 1.461 ( 8.185 0.000 -4.105) 9.157 1.595 ( -4.806 0.000 -4.154) 6.352 2.215 ( -0.753 0.000 1.063) 1.303 2.225 ( -1.574 0.000 1.049) 1.892 3.375 ( 13.337 0.000 0.247) 13.339 3.641 ( -12.602 0.000 -0.179) 12.603 4.690 ( 7.293 0.000 -0.312) 7.299 4.795 ( -2.960 0.000 -0.270) 2.973 5.318 ( 4.395 0.000 -0.591) 4.434 5.403 ( -3.893 0.000 0.611) 3.941 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.417 1.417 10.050) 10.247 0.714 ( 8.647 8.647 5.147) 13.267 0.986 ( 11.401 11.401 4.010) 16.614 1.952 ( 2.836 2.836 -0.646) 4.062 1.997 ( 2.713 2.713 -0.354) 3.854 2.169 ( -1.946 -1.946 3.978) 4.837 2.782 ( 16.614 16.614 -9.606) 25.384 3.143 ( 7.090 7.090 0.211) 10.029 4.484 ( -1.767 -1.767 -1.111) 2.734 4.530 ( 0.372 0.372 -0.980) 1.112 4.930 ( 0.569 0.569 -2.852) 2.964 5.657 ( -2.630 -2.630 5.811) 6.900 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 6.457 0.209 5.391) 8.414 0.837 ( 5.132 13.096 3.785) 14.566 1.292 ( 14.940 3.696 0.108) 15.391 1.917 ( -2.611 7.594 -0.436) 8.042 2.142 ( 5.817 -7.936 2.388) 10.126 2.197 ( 4.288 -2.176 1.475) 5.030 2.916 ( 0.569 22.145 -4.380) 22.581 3.460 ( 19.752 -1.342 -3.040) 20.029 4.413 ( -4.987 -0.017 -1.080) 5.103 4.567 ( 3.130 -1.159 -0.949) 3.470 4.964 ( 2.893 1.588 -2.759) 4.302 5.610 ( -1.832 -0.531 5.940) 6.238 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 10.188 -0.660 0.366) 10.216 0.951 ( 6.032 12.038 2.657) 13.725 1.532 ( 8.290 1.494 -2.605) 8.817 1.853 ( -3.716 8.517 -0.554) 9.309 2.219 ( 2.320 -10.829 2.423) 11.337 2.282 ( 2.509 -0.889 0.413) 2.694 2.930 ( 2.128 20.259 -0.601) 20.380 3.855 ( 18.524 -1.302 -2.158) 18.695 4.286 ( -7.318 0.783 -0.966) 7.423 4.651 ( 4.784 -1.497 -0.797) 5.076 5.044 ( 4.677 2.081 -2.625) 5.753 5.579 ( -1.423 0.525 4.961) 5.187 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 10.355 -1.423 -2.347) 10.713 1.083 ( 7.028 10.197 1.470) 12.472 1.638 ( 2.484 0.899 -3.930) 4.735 1.770 ( -4.205 9.356 -0.523) 10.271 2.234 ( -0.805 -7.960 1.427) 8.126 2.291 ( -1.257 -1.358 0.554) 1.932 3.027 ( 7.334 15.542 0.758) 17.203 4.116 ( -9.017 1.483 -0.804) 9.173 4.208 ( 15.482 -0.800 -0.907) 15.529 4.745 ( 4.010 -1.486 -0.572) 4.314 5.145 ( 5.105 2.231 -2.180) 5.983 5.544 ( -2.027 1.194 3.569) 4.274 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 7.103 3.015 -0.850) 7.763 1.244 ( 8.223 2.870 -1.860) 8.906 1.638 ( -2.410 4.638 -2.593) 5.835 1.697 ( -2.635 7.049 -2.091) 7.811 2.202 ( -1.743 -4.879 1.071) 5.290 2.248 ( -2.570 -1.770 0.761) 3.213 3.215 ( 10.619 10.464 0.694) 14.925 3.913 ( -10.658 2.717 -0.556) 11.013 4.488 ( 11.656 -0.809 -0.374) 11.690 4.800 ( 1.094 -1.327 -0.391) 1.763 5.247 ( 4.838 2.277 -1.498) 5.553 5.494 ( -2.960 1.724 2.037) 3.985 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 5.076 3.315 -0.569) 6.089 1.364 ( 1.990 -0.072 -1.952) 2.789 1.593 ( -0.137 8.333 -2.124) 8.601 1.640 ( -3.253 5.312 -3.181) 6.994 2.181 ( -0.108 -3.194 0.947) 3.333 2.200 ( -1.873 -2.339 0.900) 3.129 3.446 ( 11.708 6.837 0.237) 13.560 3.685 ( -11.559 4.387 -0.210) 12.365 4.680 ( 7.210 -0.930 -0.261) 7.275 4.783 ( -2.861 -1.125 -0.289) 3.088 5.341 ( 4.360 2.252 -0.588) 4.942 5.425 ( -3.761 2.086 0.596) 4.342 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 5.053 5.053 2.215) 7.481 1.048 ( 6.925 6.925 2.371) 10.076 1.432 ( 9.121 9.121 -1.581) 12.995 2.015 ( 0.212 0.212 3.788) 3.800 2.078 ( 1.028 1.028 1.597) 2.160 2.202 ( 2.873 2.873 -0.429) 4.086 3.303 ( 10.182 10.182 -5.831) 15.535 3.483 ( 9.194 9.194 0.637) 13.018 4.398 ( -2.146 -2.146 -1.332) 3.314 4.555 ( 0.817 0.817 -0.670) 1.336 5.017 ( 3.615 3.615 -2.809) 5.833 5.600 ( -0.328 -0.328 5.336) 5.357 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 8.795 3.159 -0.810) 9.380 1.161 ( 4.965 7.143 2.024) 8.931 1.598 ( 6.211 4.872 -3.250) 8.537 2.006 ( -1.634 3.950 1.776) 4.629 2.079 ( 0.352 -2.346 2.697) 3.592 2.268 ( 1.845 -0.216 -0.375) 1.896 3.350 ( 0.582 20.341 -1.356) 20.394 3.827 ( 18.692 -0.956 -0.578) 18.725 4.314 ( -5.716 1.851 -1.240) 6.135 4.611 ( 4.231 -2.065 -0.608) 4.747 5.106 ( 4.917 3.958 -2.639) 6.842 5.594 ( -0.439 0.916 4.341) 4.458 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 9.484 1.494 -2.403) 9.897 1.265 ( 5.183 5.934 1.791) 8.080 1.682 ( 2.358 3.387 -3.955) 5.716 1.948 ( -3.570 6.436 1.103) 7.442 2.093 ( 0.407 -5.197 1.791) 5.512 2.262 ( -2.062 -1.482 -0.034) 2.539 3.390 ( 3.529 19.092 0.200) 19.417 4.159 ( 0.828 1.677 -0.750) 2.015 4.200 ( 7.327 1.465 -0.425) 7.484 4.702 ( 4.121 -2.582 -0.551) 4.894 5.210 ( 5.161 4.038 -2.181) 6.907 5.578 ( -1.227 1.954 3.130) 3.889 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 8.185 0.484 -2.584) 8.597 1.363 ( 4.015 4.130 1.094) 5.862 1.710 ( 0.788 3.924 -3.389) 5.245 1.871 ( -3.819 6.939 0.639) 7.946 2.091 ( -0.309 -5.403 0.974) 5.499 2.201 ( -3.509 -2.793 0.278) 4.494 3.494 ( 6.483 16.022 0.463) 17.290 4.004 ( -8.673 6.313 -0.729) 10.752 4.467 ( 11.499 -1.044 0.010) 11.546 4.762 ( 1.396 -2.313 -0.444) 2.738 5.313 ( 4.812 4.000 -1.489) 6.432 5.542 ( -2.335 2.825 1.823) 4.093 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 5.531 0.388 -1.762) 5.818 1.403 ( -0.645 1.627 -0.324) 1.780 1.734 ( 2.061 5.938 -1.809) 6.541 1.795 ( -3.587 6.920 -0.341) 7.802 2.094 ( 0.936 -4.965 0.668) 5.096 2.134 ( -2.810 -4.055 0.526) 4.962 3.646 ( 8.252 12.407 0.139) 14.902 3.823 ( -8.912 9.080 -0.327) 12.727 4.655 ( 6.921 -1.415 -0.105) 7.065 4.751 ( -2.528 -1.865 -0.291) 3.155 5.405 ( 4.199 3.835 -0.575) 5.716 5.483 ( -3.377 3.462 0.549) 4.867 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 6.634 6.634 -1.592) 9.516 1.259 ( 3.537 3.537 2.019) 5.394 1.697 ( 3.997 3.997 -3.693) 6.752 2.012 ( -0.520 -0.520 2.441) 2.549 2.072 ( -1.229 -1.229 2.469) 3.020 2.269 ( -0.478 -0.478 -0.919) 1.141 3.698 ( 9.383 9.383 -1.996) 13.419 3.874 ( 9.672 9.672 1.621) 13.774 4.338 ( -0.518 -0.518 -1.475) 1.647 4.592 ( 0.965 0.965 -0.385) 1.418 5.199 ( 4.998 4.998 -2.463) 7.485 5.612 ( 0.723 0.723 3.509) 3.655 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 7.701 4.407 -1.794) 9.052 1.331 ( 3.700 1.608 2.095) 4.546 1.753 ( 1.714 2.844 -3.502) 4.826 1.996 ( -1.514 -1.391 1.630) 2.623 2.029 ( -2.303 -1.314 2.226) 3.462 2.226 ( -3.684 -2.518 -0.679) 4.514 3.774 ( 2.277 17.623 -0.250) 17.771 4.167 ( 13.609 0.628 0.624) 13.638 4.286 ( -3.080 5.182 -1.071) 6.123 4.649 ( 3.728 -2.242 -0.430) 4.371 5.304 ( 5.099 4.923 -2.046) 7.378 5.618 ( -0.182 1.866 2.558) 3.172 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 7.085 2.596 -1.427) 7.680 1.402 ( 2.820 0.506 1.558) 3.262 1.780 ( 1.320 2.390 -2.397) 3.634 1.944 ( -3.118 0.313 1.713) 3.571 1.994 ( -1.230 -3.937 0.980) 4.240 2.132 ( -5.034 -4.102 -0.344) 6.503 3.834 ( 3.717 16.439 0.112) 16.854 4.160 ( -5.791 8.294 -0.961) 10.161 4.452 ( 10.847 -0.244 0.531) 10.863 4.711 ( 1.834 -2.449 -0.382) 3.083 5.404 ( 4.623 4.706 -1.399) 6.744 5.602 ( -1.478 2.884 1.524) 3.582 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 5.191 1.382 -0.650) 5.411 1.423 ( -1.208 0.625 0.426) 1.425 1.818 ( 2.538 2.068 -0.697) 3.347 1.879 ( -3.212 1.407 0.809) 3.599 1.987 ( 0.914 -5.335 0.484) 5.435 2.037 ( -3.864 -5.312 0.095) 6.569 3.925 ( 5.088 14.026 -0.121) 14.921 4.038 ( -5.896 11.248 -0.550) 12.711 4.628 ( 6.332 -1.128 0.185) 6.434 4.712 ( -1.941 -1.867 -0.156) 2.698 5.490 ( 3.828 4.313 -0.545) 5.793 5.558 ( -2.766 3.710 0.460) 4.650 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 5.577 5.577 -0.992) 7.949 1.363 ( 1.861 1.861 2.423) 3.577 1.790 ( 1.007 1.007 -2.740) 3.088 1.955 ( -2.365 -2.365 0.995) 3.490 1.990 ( -2.585 -2.585 2.634) 4.505 2.147 ( -5.130 -5.130 -0.723) 7.290 4.050 ( 7.516 7.516 -1.136) 10.689 4.235 ( 7.177 7.177 1.489) 10.258 4.365 ( 2.117 2.117 -0.983) 3.151 4.633 ( 1.018 1.018 -0.156) 1.448 5.405 ( 4.863 4.863 -1.719) 7.089 5.648 ( 0.918 0.918 1.899) 2.300 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 5.368 3.615 -0.119) 6.473 1.408 ( 2.331 0.450 2.192) 3.231 1.805 ( 0.696 0.318 -1.525) 1.706 1.902 ( -2.487 -3.426 0.837) 4.315 1.934 ( -2.674 -2.453 2.123) 4.204 2.029 ( -6.000 -5.892 -0.523) 8.426 4.131 ( 2.597 11.847 -0.633) 12.145 4.309 ( -1.795 5.562 -1.178) 5.962 4.470 ( 8.538 2.385 1.155) 8.940 4.672 ( 1.870 -1.088 -0.002) 2.163 5.498 ( 4.201 4.421 -1.191) 6.214 5.653 ( -0.501 1.974 1.145) 2.336 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 3.930 1.986 0.732) 4.464 1.435 ( -0.277 0.673 1.504) 1.670 1.827 ( 1.677 -0.888 -0.176) 1.906 1.866 ( -1.326 -2.742 0.872) 3.168 1.888 ( -1.165 -3.539 0.951) 3.846 1.921 ( -4.033 -5.935 -0.052) 7.176 4.186 ( 2.920 10.864 -0.660) 11.269 4.250 ( -3.280 8.810 -0.961) 9.450 4.617 ( 5.288 0.238 0.701) 5.340 4.682 ( -1.190 -0.823 0.269) 1.472 5.574 ( 3.206 3.768 -0.488) 4.971 5.627 ( -1.954 2.937 0.323) 3.542 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 3.628 3.628 1.063) 5.239 1.428 ( 1.418 1.418 2.478) 3.187 1.806 ( 0.020 0.020 -0.542) 0.542 1.829 ( -3.465 -3.465 0.711) 4.951 1.884 ( -2.339 -2.339 1.936) 3.832 1.904 ( -5.990 -5.990 -0.387) 8.480 4.294 ( 4.375 4.375 -1.449) 6.354 4.379 ( 1.465 1.465 -1.373) 2.486 4.550 ( 4.952 4.952 1.590) 7.181 4.673 ( 0.920 0.920 0.590) 1.429 5.580 ( 3.524 3.524 -0.854) 5.056 5.679 ( 0.540 0.540 0.673) 1.017 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 2.476 2.135 1.995) 3.830 1.453 ( 0.508 1.107 2.403) 2.694 1.774 ( -1.111 -3.912 0.326) 4.080 1.800 ( -3.337 -4.794 -0.082) 5.842 1.818 ( 0.551 -1.672 0.529) 1.838 1.842 ( -1.671 -1.834 1.349) 2.824 4.350 ( 1.808 5.075 -1.459) 5.581 4.379 ( -1.017 3.764 -1.520) 4.185 4.643 ( 3.555 2.228 1.359) 4.410 4.684 ( -0.452 0.893 0.970) 1.394 5.640 ( 2.338 2.629 -0.397) 3.541 5.674 ( -0.970 1.603 0.135) 1.879 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 1.380 1.380 2.913) 3.507 1.476 ( 0.816 0.816 2.976) 3.192 1.709 ( -1.898 -1.898 0.259) 2.697 1.716 ( -2.649 -2.649 0.014) 3.746 1.804 ( -0.068 -0.068 0.784) 0.790 1.813 ( -0.986 -0.986 1.090) 1.770 4.409 ( 1.332 1.332 -1.800) 2.606 4.418 ( 0.471 0.471 -1.790) 1.910 4.689 ( 1.744 1.744 1.540) 2.908 4.702 ( 0.428 0.428 1.392) 1.518 5.680 ( 1.281 1.281 -0.261) 1.830 5.692 ( 0.139 0.139 -0.074) 0.209 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 -0.000 4.730) 4.730 0.632 ( -0.000 -0.000 4.730) 4.730 0.944 ( 0.000 0.000 7.463) 7.463 1.854 ( 0.000 -0.000 -0.838) 0.838 1.854 ( -0.000 0.000 -0.838) 0.838 2.313 ( -0.000 -0.000 2.467) 2.467 2.313 ( 0.000 0.000 2.467) 2.467 2.986 ( 0.000 0.000 0.492) 0.492 4.503 ( -0.000 0.000 -0.752) 0.752 4.503 ( 0.000 -0.000 -0.752) 0.752 4.868 ( 0.000 0.000 -2.332) 2.332 5.795 ( 0.000 0.000 1.513) 1.513 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 2.873 0.000 4.342) 5.206 0.775 ( 5.954 0.000 8.344) 10.250 0.972 ( 7.793 0.000 1.466) 7.929 1.839 ( -1.478 0.000 -0.923) 1.742 1.987 ( 10.539 0.000 -1.229) 10.610 2.350 ( 3.673 0.000 2.388) 4.381 2.409 ( 6.583 0.000 0.194) 6.586 3.090 ( 10.778 0.000 -0.102) 10.779 4.475 ( -2.700 0.000 -0.741) 2.800 4.514 ( 1.219 0.000 -0.775) 1.444 4.872 ( 0.619 0.000 -1.979) 2.073 5.767 ( -2.385 0.000 2.301) 3.314 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 4.848 0.000 3.389) 5.915 0.802 ( 0.769 0.000 7.313) 7.353 1.243 ( 13.573 0.000 -2.227) 13.755 1.794 ( -2.934 0.000 -1.036) 3.112 2.193 ( 8.265 0.000 -0.279) 8.270 2.461 ( 7.141 0.000 2.089) 7.440 2.485 ( 0.481 0.000 -0.862) 0.987 3.414 ( 19.337 0.000 -1.749) 19.416 4.394 ( -5.254 0.000 -0.704) 5.301 4.560 ( 3.439 0.000 -0.740) 3.517 4.904 ( 2.750 0.000 -1.448) 3.108 5.714 ( -2.588 0.000 3.076) 4.020 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 5.935 0.000 2.244) 6.345 0.863 ( 5.397 0.000 2.884) 6.119 1.456 ( 7.193 0.000 -3.285) 7.908 1.721 ( -4.192 0.000 -1.037) 4.319 2.304 ( 2.685 0.000 0.474) 2.726 2.450 ( -3.295 0.000 -0.163) 3.299 2.638 ( 9.979 0.000 1.596) 10.106 3.820 ( 19.541 0.000 -1.748) 19.619 4.262 ( -7.547 0.000 -0.634) 7.574 4.651 ( 5.136 0.000 -0.524) 5.162 4.983 ( 4.740 0.000 -1.201) 4.890 5.661 ( -2.749 0.000 2.904) 3.999 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 6.485 0.000 1.183) 6.592 1.012 ( 8.707 0.000 -0.607) 8.728 1.551 ( 2.459 0.000 -3.662) 4.411 1.625 ( -5.162 0.000 -0.940) 5.247 2.316 ( -1.033 0.000 0.749) 1.276 2.368 ( -4.355 0.000 0.399) 4.373 2.863 ( 11.886 0.000 1.056) 11.933 4.088 ( -9.510 0.000 -0.522) 9.524 4.190 ( 16.421 0.000 -1.127) 16.459 4.752 ( 4.264 0.000 -0.219) 4.269 5.089 ( 5.442 0.000 -1.028) 5.538 5.596 ( -3.644 0.000 2.179) 4.246 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 6.696 0.000 0.356) 6.705 1.201 ( 9.466 0.000 -2.329) 9.748 1.512 ( -5.866 0.000 -0.784) 5.919 1.568 ( -0.774 0.000 -3.429) 3.515 2.276 ( -2.709 0.000 0.919) 2.861 2.289 ( -2.937 0.000 0.489) 2.978 3.116 ( 12.812 0.000 0.572) 12.825 3.877 ( -11.098 0.000 -0.358) 11.104 4.482 ( 12.080 0.000 -0.698) 12.100 4.810 ( 1.132 0.000 -0.028) 1.133 5.200 ( 5.400 0.000 -0.745) 5.452 5.512 ( -4.577 0.000 1.231) 4.740 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 6.637 0.000 -0.207) 6.641 1.383 ( 7.988 0.000 -2.865) 8.487 1.386 ( -6.353 0.000 -0.560) 6.377 1.514 ( -4.589 0.000 -3.081) 5.527 2.234 ( -0.807 0.000 0.729) 1.088 2.244 ( -1.532 0.000 0.664) 1.670 3.380 ( 12.877 0.000 0.178) 12.878 3.637 ( -12.255 0.000 -0.128) 12.255 4.682 ( 7.556 0.000 -0.364) 7.565 4.791 ( -3.079 0.000 -0.088) 3.080 5.308 ( 5.214 0.000 -0.309) 5.223 5.413 ( -5.038 0.000 0.339) 5.049 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.021 0.021 9.609) 9.609 0.804 ( 6.947 6.947 3.074) 10.294 1.020 ( 7.657 7.657 -1.072) 10.882 1.943 ( 3.921 3.921 -0.266) 5.551 1.982 ( 4.121 4.121 -0.751) 5.876 2.243 ( -2.468 -2.468 2.655) 4.385 2.663 ( 13.665 13.665 -2.535) 19.491 3.147 ( 6.960 6.960 0.169) 9.844 4.463 ( -1.855 -1.855 -0.827) 2.751 4.511 ( 0.452 0.452 -0.700) 0.948 4.880 ( 0.973 0.973 -1.736) 2.215 5.746 ( -1.758 -1.758 2.727) 3.690 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 1.093 -2.203 6.479) 6.930 0.904 ( 4.157 11.199 2.183) 12.144 1.265 ( 12.552 2.842 -2.330) 13.079 1.911 ( -2.786 9.773 -0.169) 10.163 2.168 ( 8.426 -2.797 0.444) 8.889 2.240 ( 1.441 -6.489 1.989) 6.938 2.845 ( 4.553 19.648 -2.156) 20.284 3.418 ( 18.340 0.780 -1.054) 18.387 4.392 ( -4.903 -0.263 -0.809) 4.976 4.549 ( 3.218 -0.937 -0.656) 3.415 4.920 ( 3.078 1.620 -1.389) 3.745 5.706 ( -2.039 -0.682 3.087) 3.762 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 5.643 -2.272 1.967) 6.393 0.999 ( 5.200 11.198 1.706) 12.464 1.465 ( 6.842 1.265 -3.176) 7.649 1.844 ( -3.767 10.168 -0.267) 10.847 2.264 ( 1.149 -9.381 1.661) 9.596 2.290 ( 2.702 -1.236 0.335) 2.990 2.921 ( 4.205 18.773 -0.259) 19.240 3.817 ( 19.463 -0.200 -1.318) 19.509 4.267 ( -7.187 0.573 -0.725) 7.247 4.636 ( 5.035 -1.393 -0.493) 5.247 5.003 ( 4.883 2.015 -1.224) 5.422 5.663 ( -2.343 0.179 2.795) 3.652 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 8.501 -2.125 -1.121) 8.834 1.113 ( 5.833 10.395 1.109) 11.971 1.556 ( 2.415 0.938 -3.370) 4.251 1.760 ( -4.440 10.774 -0.390) 11.659 2.261 ( -1.362 -7.379 0.998) 7.569 2.303 ( -1.092 -1.576 0.503) 1.982 3.042 ( 7.709 14.766 0.546) 16.666 4.100 ( -8.899 1.369 -0.560) 9.021 4.187 ( 16.248 -0.246 -0.894) 16.275 4.736 ( 4.261 -1.517 -0.250) 4.530 5.111 ( 5.501 2.168 -1.060) 6.007 5.606 ( -3.269 0.922 2.082) 3.984 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 8.461 -1.968 -1.974) 8.908 1.233 ( 5.807 8.662 0.174) 10.430 1.575 ( -0.410 1.939 -2.703) 3.352 1.667 ( -4.501 11.104 -0.848) 12.012 2.222 ( -1.952 -4.962 0.726) 5.381 2.263 ( -2.437 -1.980 0.592) 3.195 3.228 ( 10.274 10.285 0.494) 14.545 3.902 ( -10.380 2.603 -0.400) 10.709 4.477 ( 11.949 -0.479 -0.543) 11.970 4.795 ( 1.211 -1.431 -0.092) 1.877 5.223 ( 5.436 2.241 -0.767) 5.930 5.529 ( -4.263 1.597 1.187) 4.705 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 5.241 -0.344 -1.155) 5.377 1.331 ( 2.652 3.615 -0.926) 4.578 1.552 ( -0.828 6.661 -1.696) 6.924 1.583 ( -3.454 9.600 -1.849) 10.369 2.198 ( -0.158 -3.412 0.621) 3.472 2.217 ( -1.851 -2.553 0.615) 3.213 3.450 ( 11.257 6.809 0.175) 13.157 3.681 ( -11.178 4.327 -0.147) 11.987 4.674 ( 7.364 -0.809 -0.307) 7.415 4.778 ( -2.914 -1.176 -0.122) 3.145 5.332 ( 5.192 2.248 -0.314) 5.667 5.435 ( -4.874 2.068 0.336) 5.305 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 1.161 1.161 3.427) 3.800 1.091 ( 6.333 6.333 1.467) 9.075 1.383 ( 7.898 7.898 -2.645) 11.478 2.092 ( 1.333 1.333 3.219) 3.730 2.108 ( 1.723 1.723 1.101) 2.674 2.189 ( 1.165 1.165 -0.831) 1.845 3.202 ( 12.091 12.091 -3.367) 17.427 3.496 ( 9.681 9.681 0.522) 13.701 4.371 ( -2.269 -2.269 -1.013) 3.365 4.542 ( 1.010 1.010 -0.452) 1.498 4.973 ( 3.637 3.637 -1.328) 5.312 5.690 ( -0.892 -0.892 2.934) 3.194 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 6.007 1.636 0.228) 6.230 1.198 ( 4.849 6.878 1.296) 8.515 1.526 ( 5.394 4.674 -3.020) 7.750 2.043 ( -3.096 7.152 1.461) 7.929 2.129 ( -0.040 -3.752 1.813) 4.167 2.260 ( 2.499 -1.373 -0.267) 2.864 3.323 ( 3.059 19.727 -1.087) 19.992 3.820 ( 18.580 0.955 -0.138) 18.605 4.289 ( -5.545 1.500 -0.977) 5.827 4.600 ( 4.277 -1.836 -0.379) 4.670 5.064 ( 5.104 3.936 -1.284) 6.572 5.668 ( -1.319 0.327 2.494) 2.841 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 8.525 1.647 -1.511) 8.813 1.297 ( 4.786 6.081 1.140) 7.822 1.604 ( 2.538 3.850 -3.002) 5.503 1.970 ( -4.013 8.100 0.832) 9.078 2.124 ( -0.562 -5.361 1.062) 5.494 2.264 ( -1.743 -2.246 0.177) 2.848 3.393 ( 4.289 18.688 0.094) 19.174 4.147 ( -3.740 2.901 -0.303) 4.743 4.188 ( 12.369 0.919 -0.660) 12.421 4.693 ( 4.223 -2.578 -0.301) 4.956 5.175 ( 5.572 4.010 -1.132) 6.958 5.632 ( -2.293 1.529 1.841) 3.315 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 8.562 1.322 -1.756) 8.839 1.381 ( 2.983 4.415 0.585) 5.360 1.646 ( 1.997 4.911 -2.323) 5.788 1.882 ( -4.533 8.369 0.346) 9.524 2.108 ( -0.745 -5.586 0.582) 5.665 2.208 ( -3.282 -3.360 0.355) 4.711 3.503 ( 6.385 15.767 0.330) 17.014 3.990 ( -8.355 6.126 -0.517) 10.373 4.465 ( 11.525 -0.538 -0.161) 11.539 4.754 ( 1.504 -2.394 -0.216) 2.836 5.288 ( 5.444 3.987 -0.813) 6.797 5.573 ( -3.456 2.619 1.076) 4.468 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 6.538 1.190 -1.212) 6.755 1.395 ( -2.045 2.068 -0.385) 2.934 1.701 ( 3.595 7.208 -1.178) 8.140 1.788 ( -4.624 8.246 -0.300) 9.459 2.107 ( 0.834 -5.212 0.436) 5.296 2.144 ( -2.716 -4.430 0.419) 5.213 3.649 ( 7.833 12.253 0.115) 14.543 3.817 ( -8.480 8.926 -0.225) 12.314 4.652 ( 6.830 -1.181 -0.150) 6.933 4.746 ( -2.424 -1.854 -0.167) 3.057 5.395 ( 5.044 3.836 -0.325) 6.346 5.492 ( -4.407 3.414 0.319) 5.584 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 5.914 5.914 -1.001) 8.424 1.296 ( 3.724 3.724 1.319) 5.429 1.623 ( 4.021 4.021 -2.854) 6.363 2.062 ( -1.592 -1.592 2.012) 3.019 2.120 ( -0.998 -0.998 1.801) 2.289 2.248 ( -0.291 -0.291 -0.908) 0.997 3.658 ( 10.293 10.293 -1.509) 14.634 3.907 ( 10.069 10.069 1.329) 14.301 4.307 ( -0.589 -0.589 -1.231) 1.486 4.585 ( 1.039 1.039 -0.232) 1.487 5.159 ( 5.161 5.161 -1.294) 7.412 5.673 ( -0.008 -0.008 2.059) 2.060 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 7.832 5.052 -1.298) 9.410 1.369 ( 3.498 2.038 1.345) 4.266 1.686 ( 2.424 3.432 -2.470) 4.874 2.030 ( -1.767 -2.536 1.365) 3.379 2.069 ( -3.290 0.161 1.348) 3.559 2.213 ( -3.294 -2.943 -0.451) 4.441 3.767 ( 3.237 16.901 -0.320) 17.211 4.186 ( 12.324 1.918 1.081) 12.519 4.259 ( -1.994 4.845 -1.366) 5.415 4.641 ( 3.677 -2.057 -0.266) 4.222 5.269 ( 5.495 5.049 -1.151) 7.551 5.663 ( -1.019 1.359 1.528) 2.285 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 7.737 3.826 -0.920) 8.681 1.429 ( 1.952 1.154 0.892) 2.436 1.736 ( 2.752 3.166 -1.591) 4.486 1.978 ( -3.624 0.538 1.371) 3.912 2.010 ( -1.936 -3.414 0.341) 3.940 2.127 ( -4.630 -4.610 -0.097) 6.534 3.836 ( 3.739 15.961 0.061) 16.393 4.142 ( -5.540 8.129 -0.631) 9.858 4.461 ( 10.641 0.310 0.285) 10.650 4.704 ( 1.956 -2.310 -0.246) 3.037 5.379 ( 5.246 4.790 -0.822) 7.151 5.629 ( -2.387 2.611 0.920) 3.656 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 5.990 2.645 -0.340) 6.556 1.430 ( -2.168 1.615 0.220) 2.712 1.805 ( 4.002 2.737 -0.495) 4.874 1.893 ( -4.428 2.155 0.453) 4.945 1.996 ( 0.728 -5.400 0.295) 5.457 2.041 ( -3.499 -5.596 0.187) 6.603 3.923 ( 4.738 13.674 -0.069) 14.472 4.028 ( -5.479 10.984 -0.376) 12.280 4.631 ( 6.015 -0.755 0.097) 6.063 4.709 ( -1.681 -1.650 -0.110) 2.358 5.481 ( 4.633 4.336 -0.328) 6.355 5.566 ( -3.672 3.620 0.277) 5.164 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 6.431 6.431 -0.707) 9.123 1.408 ( 1.964 1.964 1.619) 3.215 1.738 ( 1.907 1.907 -1.936) 3.320 1.975 ( -2.716 -2.716 0.803) 3.924 2.039 ( -2.732 -2.732 1.820) 4.271 2.132 ( -5.006 -5.006 -0.578) 7.103 4.028 ( 7.563 7.563 -0.844) 10.729 4.270 ( 5.814 5.814 1.736) 8.404 4.340 ( 3.482 3.482 -1.384) 5.114 4.630 ( 1.205 1.205 -0.107) 1.708 5.375 ( 5.194 5.194 -1.028) 7.417 5.682 ( 0.322 0.322 1.155) 1.241 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 6.253 4.799 0.020) 7.883 1.449 ( 1.818 0.981 1.437) 2.517 1.775 ( 1.957 1.075 -1.123) 2.499 1.919 ( -2.546 -3.692 0.665) 4.534 1.974 ( -3.450 -2.150 1.419) 4.306 2.019 ( -5.666 -5.918 -0.360) 8.200 4.118 ( 2.874 10.895 -0.499) 11.279 4.290 ( -2.188 5.568 -0.629) 6.016 4.490 ( 8.551 2.853 0.661) 9.039 4.672 ( 2.025 -0.572 -0.017) 2.105 5.477 ( 4.731 4.636 -0.738) 6.665 5.673 ( -1.189 1.613 0.706) 2.125 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 4.613 3.223 0.616) 5.661 1.464 ( -0.890 1.656 1.014) 2.136 1.822 ( 2.753 -0.645 -0.211) 2.835 1.883 ( -1.510 -3.485 0.727) 3.867 1.901 ( -2.623 -3.265 0.103) 4.189 1.924 ( -3.100 -5.049 0.437) 5.941 4.173 ( 2.743 10.182 -0.463) 10.555 4.233 ( -3.014 8.361 -0.623) 8.910 4.629 ( 4.861 0.814 0.453) 4.949 4.687 ( -0.856 -0.270 0.165) 0.912 5.566 ( 3.881 3.822 -0.309) 5.455 5.633 ( -2.683 2.795 0.199) 3.880 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 4.630 4.630 0.855) 6.603 1.474 ( 1.446 1.446 1.639) 2.621 1.794 ( 0.933 0.933 -0.524) 1.419 1.844 ( -3.511 -3.511 0.628) 5.005 1.896 ( -5.785 -5.785 -0.342) 8.189 1.921 ( -2.745 -2.745 1.395) 4.125 4.267 ( 4.192 4.192 -0.967) 6.007 4.356 ( 1.105 1.105 -0.760) 1.737 4.577 ( 5.078 5.078 0.906) 7.238 4.683 ( 1.334 1.334 0.351) 1.919 5.565 ( 3.869 3.869 -0.547) 5.499 5.691 ( 0.091 0.091 0.421) 0.440 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 3.061 3.141 1.437) 4.615 1.498 ( 0.405 1.734 1.599) 2.393 1.781 ( -1.471 -3.420 0.259) 3.732 1.798 ( -3.148 -4.944 -0.077) 5.862 1.827 ( 1.538 -1.494 0.341) 2.172 1.869 ( -2.364 -1.986 0.968) 3.236 4.323 ( 1.830 4.530 -0.955) 4.978 4.352 ( -1.040 3.385 -0.924) 3.660 4.667 ( 3.236 2.607 0.813) 4.234 4.701 ( -0.142 1.426 0.589) 1.549 5.633 ( 2.785 2.723 -0.261) 3.904 5.677 ( -1.456 1.421 0.081) 2.036 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 1.916 1.916 2.021) 3.380 1.531 ( 1.236 1.236 1.965) 2.630 1.714 ( -2.288 -2.288 0.161) 3.240 1.717 ( -2.521 -2.521 0.114) 3.567 1.818 ( 0.269 0.269 0.500) 0.628 1.834 ( -1.295 -1.295 0.789) 1.994 4.377 ( 1.273 1.273 -1.122) 2.122 4.386 ( 0.363 0.363 -1.093) 1.207 4.716 ( 1.705 1.705 0.904) 2.575 4.727 ( 0.626 0.626 0.822) 1.208 5.675 ( 1.425 1.425 -0.176) 2.023 5.691 ( -0.045 -0.045 -0.055) 0.085 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 0.000 0.000) 0.000 0.683 ( 0.000 0.000 0.000) 0.000 1.025 ( -0.000 -0.000 0.000) 0.000 1.845 ( -0.000 -0.000 0.000) 0.000 1.845 ( 0.000 -0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.842 ( -0.000 0.000 0.000) 0.000 5.812 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 678 (114/140) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 2.512 0.000 0.000) 2.512 0.884 ( 15.984 0.000 0.000) 15.984 0.969 ( -4.265 0.000 0.000) 4.265 1.829 ( -1.559 0.000 0.000) 1.559 1.974 ( 10.590 0.000 0.000) 10.590 2.377 ( 3.580 0.000 0.000) 3.580 2.415 ( 5.232 0.000 0.000) 5.232 3.089 ( 10.043 0.000 0.000) 10.043 4.467 ( -2.687 0.000 0.000) 2.687 4.505 ( 1.209 0.000 0.000) 1.209 4.850 ( 0.946 0.000 0.000) 0.946 5.791 ( -1.808 0.000 0.000) 1.808 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 4.284 0.000 0.000) 4.284 0.897 ( -2.099 0.000 0.000) 2.099 1.204 ( 13.602 0.000 0.000) 13.602 1.782 ( -2.980 0.000 0.000) 2.980 2.188 ( 8.866 0.000 0.000) 8.866 2.478 ( 0.542 0.000 0.000) 0.542 2.485 ( 6.919 0.000 0.000) 6.919 3.396 ( 18.791 0.000 0.000) 18.791 4.386 ( -5.225 0.000 0.000) 5.225 4.552 ( 3.511 0.000 0.000) 3.511 4.889 ( 2.983 0.000 0.000) 2.983 5.747 ( -2.424 0.000 0.000) 2.424 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 5.333 0.000 0.000) 5.333 0.903 ( 2.851 0.000 0.000) 2.851 1.413 ( 6.999 0.000 0.000) 6.999 1.709 ( -4.170 0.000 0.000) 4.170 2.309 ( 2.973 0.000 0.000) 2.973 2.449 ( -2.965 0.000 0.000) 2.965 2.655 ( 9.688 0.000 0.000) 9.688 3.800 ( 19.788 0.000 0.000) 19.788 4.255 ( -7.498 0.000 0.000) 7.498 4.645 ( 5.309 0.000 0.000) 5.309 4.970 ( 4.831 0.000 0.000) 4.831 5.692 ( -3.006 0.000 0.000) 3.006 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 5.964 0.000 0.000) 5.964 1.008 ( 7.133 0.000 0.000) 7.133 1.507 ( 2.572 0.000 0.000) 2.572 1.614 ( -5.094 0.000 0.000) 5.094 2.325 ( -0.882 0.000 -0.000) 0.882 2.372 ( -4.250 0.000 0.000) 4.250 2.874 ( 11.601 0.000 0.000) 11.601 4.082 ( -9.434 0.000 0.000) 9.434 4.177 ( 16.693 0.000 0.000) 16.693 4.750 ( 4.427 0.000 0.000) 4.427 5.078 ( 5.548 0.000 0.000) 5.548 5.620 ( -4.110 0.000 0.000) 4.110 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 6.314 0.000 -0.000) 6.314 1.176 ( 8.859 0.000 0.000) 8.859 1.503 ( -5.765 0.000 0.000) 5.765 1.528 ( -0.513 0.000 0.000) 0.513 2.289 ( -3.503 0.000 0.000) 3.503 2.291 ( -2.122 0.000 -0.000) 2.122 3.123 ( 12.571 0.000 0.000) 12.571 3.873 ( -10.990 0.000 0.000) 10.990 4.473 ( 12.283 0.000 0.000) 12.283 4.810 ( 1.168 0.000 0.000) 1.168 5.192 ( 5.584 0.000 0.000) 5.584 5.525 ( -5.095 0.000 0.000) 5.095 ======================= Grid point 688 (119/140) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 6.390 0.000 -0.000) 6.390 1.351 ( 7.826 0.000 0.000) 7.826 1.380 ( -6.199 0.000 0.000) 6.199 1.479 ( -4.416 0.000 0.000) 4.416 2.243 ( -0.892 0.000 0.000) 0.892 2.251 ( -1.476 0.000 -0.000) 1.476 3.382 ( 12.686 0.000 0.000) 12.686 3.636 ( -12.108 0.000 0.000) 12.108 4.678 ( 7.762 0.000 0.000) 7.762 4.790 ( -3.206 0.000 0.000) 3.206 5.305 ( 5.486 0.000 0.000) 5.486 5.417 ( -5.452 0.000 0.000) 5.452 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 6.359 6.359 0.000) 8.992 0.914 ( -4.255 -4.255 0.000) 6.017 0.958 ( 10.280 10.280 0.000) 14.538 1.940 ( 4.250 4.250 0.000) 6.011 1.973 ( 4.635 4.635 0.000) 6.555 2.272 ( -2.570 -2.570 0.000) 3.634 2.641 ( 12.263 12.263 -0.000) 17.343 3.149 ( 6.914 6.914 0.000) 9.778 4.453 ( -1.896 -1.896 0.000) 2.681 4.503 ( 0.493 0.493 0.000) 0.698 4.861 ( 1.202 1.202 0.000) 1.700 5.775 ( -1.436 -1.436 0.000) 2.031 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -1.960 -4.040 0.000) 4.490 0.925 ( 4.057 11.014 0.000) 11.737 1.229 ( 12.566 2.966 0.000) 12.912 1.910 ( -2.799 10.577 0.000) 10.941 2.172 ( 8.905 -1.574 0.000) 9.043 2.263 ( 0.946 -7.236 0.000) 7.298 2.823 ( 5.543 18.378 0.000) 19.196 3.408 ( 17.670 1.507 0.000) 17.735 4.382 ( -4.868 -0.377 0.000) 4.882 4.541 ( 3.269 -0.842 0.000) 3.376 4.905 ( 3.229 1.679 0.000) 3.640 5.739 ( -2.006 -0.684 0.000) 2.120 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 3.173 -3.342 0.000) 4.608 1.018 ( 4.984 10.894 0.000) 11.980 1.425 ( 6.695 1.465 0.000) 6.853 1.841 ( -3.831 10.883 0.000) 11.538 2.283 ( 0.497 -8.790 0.000) 8.804 2.294 ( 3.026 -1.394 0.000) 3.332 2.918 ( 4.943 18.059 0.000) 18.724 3.802 ( 19.609 0.263 0.000) 19.610 4.259 ( -7.132 0.470 0.000) 7.148 4.631 ( 5.170 -1.360 0.000) 5.346 4.990 ( 4.952 1.992 0.000) 5.337 5.693 ( -2.619 0.070 0.000) 2.620 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 7.279 -2.577 0.000) 7.722 1.125 ( 5.456 10.366 0.000) 11.714 1.516 ( 2.629 1.152 0.000) 2.870 1.755 ( -4.554 11.361 0.000) 12.239 2.272 ( -1.583 -7.314 0.000) 7.483 2.309 ( -1.043 -1.513 -0.000) 1.838 3.048 ( 7.848 14.434 0.000) 16.429 4.094 ( -8.941 1.353 0.000) 9.043 4.176 ( 16.584 -0.017 0.000) 16.584 4.734 ( 4.392 -1.555 0.000) 4.659 5.100 ( 5.609 2.133 0.000) 6.001 5.629 ( -3.713 0.825 0.000) 3.804 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 8.449 -2.183 0.000) 8.726 1.236 ( 5.242 9.099 0.000) 10.502 1.543 ( 0.156 1.831 0.000) 1.838 1.658 ( -4.881 11.867 0.000) 12.831 2.230 ( -2.050 -5.069 0.000) 5.468 2.270 ( -2.410 -1.984 -0.000) 3.122 3.234 ( 10.134 10.211 0.000) 14.386 3.897 ( -10.262 2.556 0.000) 10.575 4.470 ( 12.099 -0.309 0.000) 12.103 4.794 ( 1.245 -1.502 0.000) 1.951 5.215 ( 5.627 2.217 0.000) 6.048 5.542 ( -4.751 1.554 0.000) 4.998 ======================= Grid point 714 (125/140) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 5.749 -1.385 0.000) 5.914 1.322 ( 2.253 4.749 0.000) 5.256 1.531 ( -0.589 5.736 0.000) 5.767 1.565 ( -3.818 11.545 0.000) 12.160 2.205 ( -0.185 -3.510 0.000) 3.515 2.224 ( -1.857 -2.613 -0.000) 3.205 3.452 ( 11.069 6.800 0.000) 12.991 3.679 ( -11.017 4.304 0.000) 11.828 4.670 ( 7.510 -0.745 0.000) 7.547 4.777 ( -3.002 -1.211 0.000) 3.237 5.328 ( 5.474 2.242 0.000) 5.915 5.438 ( -5.279 2.064 0.000) 5.668 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.958 -0.958 0.000) 1.355 1.107 ( 6.118 6.118 0.000) 8.652 1.348 ( 7.923 7.923 0.000) 11.205 2.120 ( 2.077 2.077 0.000) 2.938 2.136 ( 4.457 4.457 0.000) 6.304 2.172 ( -2.202 -2.202 0.000) 3.115 3.166 ( 12.513 12.513 -0.000) 17.696 3.502 ( 9.895 9.895 0.000) 13.993 4.360 ( -2.331 -2.331 0.000) 3.296 4.537 ( 1.096 1.096 0.000) 1.550 4.960 ( 3.661 3.661 0.000) 5.177 5.721 ( -1.037 -1.037 0.000) 1.467 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 4.440 0.610 0.000) 4.482 1.212 ( 4.823 6.774 0.000) 8.316 1.490 ( 5.353 4.872 0.000) 7.238 2.060 ( -3.607 8.691 0.000) 9.410 2.149 ( -0.565 -4.470 0.000) 4.506 2.257 ( 3.048 -1.936 0.000) 3.611 3.310 ( 4.091 19.364 0.000) 19.792 3.819 ( 18.388 1.801 0.000) 18.476 4.278 ( -5.490 1.321 0.000) 5.647 4.596 ( 4.311 -1.749 0.000) 4.652 5.051 ( 5.140 3.901 0.000) 6.453 5.695 ( -1.611 0.131 0.000) 1.616 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 7.979 1.561 0.000) 8.131 1.310 ( 4.610 6.094 0.000) 7.641 1.569 ( 2.780 4.197 0.000) 5.035 1.979 ( -4.286 8.886 0.000) 9.866 2.136 ( -0.914 -5.552 0.000) 5.627 2.267 ( -1.610 -2.546 -0.000) 3.012 3.394 ( 4.633 18.488 0.000) 19.059 4.145 ( -7.359 3.731 -0.000) 8.250 4.179 ( 16.126 0.428 0.000) 16.132 4.690 ( 4.277 -2.602 0.000) 5.007 5.163 ( 5.688 3.969 0.000) 6.935 5.652 ( -2.679 1.379 0.000) 3.013 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 8.710 1.686 0.000) 8.872 1.387 ( 2.521 4.430 0.000) 5.097 1.620 ( 2.578 5.426 0.000) 6.007 1.886 ( -4.842 8.951 0.000) 10.177 2.115 ( -0.890 -5.699 0.000) 5.768 2.213 ( -3.233 -3.556 -0.000) 4.806 3.506 ( 6.358 15.659 0.000) 16.901 3.984 ( -8.226 6.054 0.000) 10.214 4.463 ( 11.557 -0.283 0.000) 11.561 4.752 ( 1.539 -2.462 0.000) 2.904 5.279 ( 5.654 3.961 0.000) 6.903 5.585 ( -3.874 2.549 0.000) 4.638 ======================= Grid point 740 (130/140) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 6.923 1.596 0.000) 7.105 1.390 ( -2.549 2.265 0.000) 3.410 1.688 ( 4.169 7.710 0.000) 8.765 1.784 ( -5.013 8.732 0.000) 10.069 2.111 ( 0.816 -5.310 0.000) 5.373 2.149 ( -2.716 -4.557 0.000) 5.305 3.650 ( 7.658 12.192 0.000) 14.398 3.814 ( -8.295 8.863 0.000) 12.139 4.650 ( 6.840 -1.065 0.000) 6.922 4.744 ( -2.420 -1.867 0.000) 3.057 5.392 ( 5.344 3.829 0.000) 6.574 5.496 ( -4.787 3.401 0.000) 5.872 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 5.435 5.435 0.000) 7.686 1.311 ( 3.808 3.808 0.000) 5.386 1.590 ( 4.177 4.177 0.000) 5.908 2.086 ( -2.184 -2.184 0.000) 3.088 2.141 ( -0.922 -0.922 0.000) 1.304 2.237 ( -0.062 -0.062 0.000) 0.088 3.641 ( 10.647 10.647 0.000) 15.058 3.923 ( 10.293 10.293 0.000) 14.556 4.293 ( -0.680 -0.680 0.000) 0.961 4.583 ( 1.067 1.067 0.000) 1.509 5.145 ( 5.180 5.180 0.000) 7.326 5.695 ( -0.264 -0.264 0.000) 0.373 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 7.896 5.286 0.000) 9.502 1.384 ( 3.382 2.242 0.000) 4.058 1.658 ( 2.790 3.698 0.000) 4.632 2.046 ( -1.875 -3.429 0.000) 3.908 2.083 ( -3.819 1.304 0.000) 4.036 2.208 ( -3.036 -3.245 0.000) 4.444 3.763 ( 3.700 16.573 0.000) 16.981 4.204 ( 14.510 2.438 0.000) 14.713 4.238 ( -4.314 4.776 0.000) 6.436 4.638 ( 3.653 -1.997 0.000) 4.163 5.257 ( 5.614 5.063 0.000) 7.560 5.680 ( -1.324 1.180 0.000) 1.773 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 8.054 4.347 0.000) 9.152 1.439 ( 1.590 1.467 0.000) 2.163 1.718 ( 3.349 3.434 0.000) 4.796 1.996 ( -4.609 1.977 0.000) 5.015 2.010 ( -1.482 -4.507 0.000) 4.745 2.127 ( -4.452 -4.847 0.000) 6.581 3.837 ( 3.778 15.746 0.000) 16.193 4.135 ( -5.476 8.099 0.000) 9.776 4.464 ( 10.589 0.551 0.000) 10.604 4.701 ( 2.000 -2.275 0.000) 3.029 5.370 ( 5.466 4.802 0.000) 7.276 5.639 ( -2.727 2.516 0.000) 3.710 ======================= Grid point 766 (134/140) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 6.292 3.178 0.000) 7.049 1.432 ( -2.473 2.050 0.000) 3.212 1.799 ( 4.537 2.972 0.000) 5.423 1.898 ( -4.956 2.480 0.000) 5.542 1.999 ( 0.748 -5.468 0.000) 5.519 2.043 ( -3.405 -5.672 0.000) 6.616 3.922 ( 4.595 13.523 0.000) 14.283 4.023 ( -5.305 10.880 0.000) 12.104 4.632 ( 5.900 -0.589 0.000) 5.929 4.707 ( -1.586 -1.572 0.000) 2.232 5.477 ( 4.933 4.338 0.000) 6.569 5.569 ( -4.013 3.589 0.000) 5.384 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.829 6.829 0.000) 9.657 1.425 ( 2.006 2.006 0.000) 2.837 1.716 ( 2.262 2.262 0.000) 3.199 1.984 ( -2.870 -2.870 0.000) 4.059 2.060 ( -2.797 -2.797 0.000) 3.956 2.126 ( -4.945 -4.945 0.000) 6.994 4.018 ( 7.605 7.605 0.000) 10.756 4.304 ( 0.966 0.966 -0.000) 1.366 4.310 ( 8.330 8.330 0.000) 11.781 4.628 ( 1.273 1.273 0.000) 1.800 5.364 ( 5.300 5.300 0.000) 7.496 5.694 ( 0.104 0.104 0.000) 0.148 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 6.647 5.304 0.000) 8.504 1.465 ( 1.604 1.219 0.000) 2.015 1.762 ( 2.469 1.332 0.000) 2.806 1.927 ( -2.558 -3.770 0.000) 4.556 1.989 ( -3.998 -2.063 0.000) 4.499 2.016 ( -5.312 -5.899 0.000) 7.939 4.112 ( 3.009 10.516 0.000) 10.938 4.283 ( -2.398 5.598 0.000) 6.090 4.497 ( 8.595 3.021 0.000) 9.111 4.671 ( 2.084 -0.371 0.000) 2.117 5.469 ( 4.927 4.707 0.000) 6.814 5.681 ( -1.449 1.480 0.000) 2.072 ======================= Grid point 792 (137/140) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 4.859 3.719 0.000) 6.119 1.475 ( -1.089 2.058 0.000) 2.328 1.820 ( 3.172 -0.549 0.000) 3.219 1.896 ( 0.011 -4.454 0.000) 4.454 1.897 ( -4.470 -2.943 -0.000) 5.352 1.931 ( -3.057 -4.219 0.000) 5.210 4.168 ( 2.687 9.901 0.000) 10.260 4.226 ( -2.932 8.203 0.000) 8.711 4.634 ( 4.698 1.032 0.000) 4.811 4.689 ( -0.719 -0.054 0.000) 0.722 5.562 ( 4.140 3.838 0.000) 5.645 5.635 ( -2.963 2.742 0.000) 4.037 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 5.032 5.032 0.000) 7.116 1.492 ( 1.447 1.447 -0.000) 2.046 1.788 ( 1.304 1.304 0.000) 1.843 1.852 ( -3.500 -3.500 0.000) 4.949 1.892 ( -5.719 -5.719 0.000) 8.088 1.937 ( -2.901 -2.901 0.000) 4.103 4.257 ( 4.133 4.133 0.000) 5.845 4.348 ( 0.959 0.959 0.000) 1.356 4.586 ( 5.126 5.126 0.000) 7.249 4.687 ( 1.490 1.490 0.000) 2.107 5.559 ( 4.000 4.000 0.000) 5.656 5.695 ( -0.080 -0.080 0.000) 0.113 ======================= Grid point 818 (139/140) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 3.254 3.526 0.000) 4.798 1.516 ( 0.396 1.958 -0.000) 1.998 1.783 ( -1.556 -3.039 0.000) 3.414 1.797 ( -3.055 -5.073 0.000) 5.922 1.831 ( 1.899 -1.508 0.000) 2.425 1.879 ( -2.670 -2.029 0.000) 3.354 4.312 ( 1.853 4.343 0.000) 4.722 4.342 ( -1.078 3.248 0.000) 3.422 4.676 ( 3.127 2.732 0.000) 4.153 4.707 ( -0.022 1.616 0.000) 1.616 5.630 ( 2.960 2.757 0.000) 4.045 5.678 ( -1.646 1.349 0.000) 2.128 ======================= Grid point 844 (140/140) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 1.56e-04 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 2.118 2.118 0.000) 2.995 1.553 ( 1.435 1.435 0.000) 2.029 1.715 ( -2.426 -2.426 0.000) 3.430 1.719 ( -2.518 -2.518 0.000) 3.561 1.823 ( 0.435 0.435 0.000) 0.615 1.843 ( -1.439 -1.439 0.000) 2.035 4.364 ( 1.258 1.258 0.000) 1.779 4.374 ( 0.314 0.314 0.000) 0.445 4.726 ( 1.692 1.692 0.000) 2.393 4.736 ( 0.698 0.698 0.000) 0.986 5.673 ( 1.482 1.482 0.000) 2.095 5.690 ( -0.118 -0.118 0.000) 0.167 =================== 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 3/16224 10.0 45.516 45.516 18.875 -0.000 -0.000 0.000 3/16224 20.0 12.785 12.785 4.562 -0.000 -0.000 0.000 3/16224 30.0 6.827 6.827 2.320 -0.000 -0.000 0.000 3/16224 40.0 4.553 4.553 1.529 -0.000 -0.000 0.000 3/16224 50.0 3.404 3.404 1.139 -0.000 -0.000 0.000 3/16224 60.0 2.723 2.723 0.909 -0.000 -0.000 0.000 3/16224 70.0 2.273 2.273 0.758 -0.000 -0.000 0.000 3/16224 80.0 1.955 1.955 0.651 -0.000 -0.000 0.000 3/16224 90.0 1.717 1.717 0.571 -0.000 -0.000 0.000 3/16224 100.0 1.532 1.532 0.509 -0.000 -0.000 0.000 3/16224 110.0 1.384 1.384 0.460 -0.000 -0.000 0.000 3/16224 120.0 1.262 1.262 0.419 -0.000 -0.000 0.000 3/16224 130.0 1.161 1.161 0.385 -0.000 -0.000 0.000 3/16224 140.0 1.075 1.075 0.356 -0.000 -0.000 0.000 3/16224 150.0 1.001 1.001 0.332 -0.000 -0.000 0.000 3/16224 160.0 0.936 0.936 0.310 -0.000 -0.000 0.000 3/16224 170.0 0.880 0.880 0.292 -0.000 -0.000 0.000 3/16224 180.0 0.830 0.830 0.275 -0.000 -0.000 0.000 3/16224 190.0 0.785 0.785 0.260 -0.000 -0.000 0.000 3/16224 200.0 0.745 0.745 0.247 -0.000 -0.000 0.000 3/16224 210.0 0.709 0.709 0.235 -0.000 -0.000 0.000 3/16224 220.0 0.677 0.677 0.224 -0.000 -0.000 0.000 3/16224 230.0 0.647 0.647 0.214 -0.000 -0.000 0.000 3/16224 240.0 0.620 0.620 0.205 -0.000 -0.000 0.000 3/16224 250.0 0.595 0.595 0.197 -0.000 -0.000 0.000 3/16224 260.0 0.571 0.571 0.189 -0.000 -0.000 0.000 3/16224 270.0 0.550 0.550 0.182 -0.000 -0.000 0.000 3/16224 280.0 0.530 0.530 0.175 -0.000 -0.000 0.000 3/16224 290.0 0.512 0.512 0.169 -0.000 -0.000 0.000 3/16224 300.0 0.495 0.495 0.164 -0.000 -0.000 0.000 3/16224 310.0 0.479 0.479 0.158 -0.000 -0.000 0.000 3/16224 320.0 0.464 0.464 0.153 -0.000 -0.000 0.000 3/16224 330.0 0.449 0.449 0.149 -0.000 -0.000 0.000 3/16224 340.0 0.436 0.436 0.144 -0.000 -0.000 0.000 3/16224 350.0 0.424 0.424 0.140 -0.000 -0.000 0.000 3/16224 360.0 0.412 0.412 0.136 -0.000 -0.000 0.000 3/16224 370.0 0.401 0.401 0.132 -0.000 -0.000 0.000 3/16224 380.0 0.390 0.390 0.129 -0.000 -0.000 0.000 3/16224 390.0 0.380 0.380 0.126 -0.000 -0.000 0.000 3/16224 400.0 0.370 0.370 0.123 -0.000 -0.000 0.000 3/16224 410.0 0.361 0.361 0.120 -0.000 -0.000 0.000 3/16224 420.0 0.353 0.353 0.117 -0.000 -0.000 0.000 3/16224 430.0 0.345 0.345 0.114 -0.000 -0.000 0.000 3/16224 440.0 0.337 0.337 0.111 -0.000 -0.000 0.000 3/16224 450.0 0.329 0.329 0.109 -0.000 -0.000 0.000 3/16224 460.0 0.322 0.322 0.106 -0.000 -0.000 0.000 3/16224 470.0 0.315 0.315 0.104 -0.000 -0.000 0.000 3/16224 480.0 0.309 0.309 0.102 -0.000 -0.000 0.000 3/16224 490.0 0.302 0.302 0.100 -0.000 -0.000 0.000 3/16224 500.0 0.296 0.296 0.098 -0.000 -0.000 0.000 3/16224 510.0 0.290 0.290 0.096 -0.000 -0.000 0.000 3/16224 520.0 0.285 0.285 0.094 -0.000 -0.000 0.000 3/16224 530.0 0.279 0.279 0.092 -0.000 -0.000 0.000 3/16224 540.0 0.274 0.274 0.091 -0.000 -0.000 0.000 3/16224 550.0 0.269 0.269 0.089 -0.000 -0.000 0.000 3/16224 560.0 0.264 0.264 0.087 -0.000 -0.000 0.000 3/16224 570.0 0.260 0.260 0.086 -0.000 -0.000 0.000 3/16224 580.0 0.255 0.255 0.084 -0.000 -0.000 0.000 3/16224 590.0 0.251 0.251 0.083 -0.000 -0.000 0.000 3/16224 600.0 0.247 0.247 0.082 -0.000 -0.000 0.000 3/16224 610.0 0.243 0.243 0.080 -0.000 -0.000 0.000 3/16224 620.0 0.239 0.239 0.079 -0.000 -0.000 0.000 3/16224 630.0 0.235 0.235 0.078 -0.000 -0.000 0.000 3/16224 640.0 0.231 0.231 0.076 -0.000 -0.000 0.000 3/16224 650.0 0.228 0.228 0.075 -0.000 -0.000 0.000 3/16224 660.0 0.224 0.224 0.074 -0.000 -0.000 0.000 3/16224 670.0 0.221 0.221 0.073 -0.000 -0.000 0.000 3/16224 680.0 0.218 0.218 0.072 -0.000 -0.000 0.000 3/16224 690.0 0.214 0.214 0.071 -0.000 -0.000 0.000 3/16224 700.0 0.211 0.211 0.070 -0.000 -0.000 0.000 3/16224 710.0 0.208 0.208 0.069 -0.000 -0.000 0.000 3/16224 720.0 0.206 0.206 0.068 -0.000 -0.000 0.000 3/16224 730.0 0.203 0.203 0.067 -0.000 -0.000 0.000 3/16224 740.0 0.200 0.200 0.066 -0.000 -0.000 0.000 3/16224 750.0 0.197 0.197 0.065 -0.000 -0.000 0.000 3/16224 760.0 0.195 0.195 0.064 -0.000 -0.000 0.000 3/16224 770.0 0.192 0.192 0.064 -0.000 -0.000 0.000 3/16224 780.0 0.190 0.190 0.063 -0.000 -0.000 0.000 3/16224 790.0 0.187 0.187 0.062 -0.000 -0.000 0.000 3/16224 800.0 0.185 0.185 0.061 -0.000 -0.000 0.000 3/16224 810.0 0.183 0.183 0.060 -0.000 -0.000 0.000 3/16224 820.0 0.180 0.180 0.060 -0.000 -0.000 0.000 3/16224 830.0 0.178 0.178 0.059 -0.000 -0.000 0.000 3/16224 840.0 0.176 0.176 0.058 -0.000 -0.000 0.000 3/16224 850.0 0.174 0.174 0.058 -0.000 -0.000 0.000 3/16224 860.0 0.172 0.172 0.057 -0.000 -0.000 0.000 3/16224 870.0 0.170 0.170 0.056 -0.000 -0.000 0.000 3/16224 880.0 0.168 0.168 0.056 -0.000 -0.000 0.000 3/16224 890.0 0.166 0.166 0.055 -0.000 -0.000 0.000 3/16224 900.0 0.164 0.164 0.054 -0.000 -0.000 0.000 3/16224 910.0 0.163 0.163 0.054 -0.000 -0.000 0.000 3/16224 920.0 0.161 0.161 0.053 -0.000 -0.000 0.000 3/16224 930.0 0.159 0.159 0.053 -0.000 -0.000 0.000 3/16224 940.0 0.157 0.157 0.052 -0.000 -0.000 0.000 3/16224 950.0 0.156 0.156 0.051 -0.000 -0.000 0.000 3/16224 960.0 0.154 0.154 0.051 -0.000 -0.000 0.000 3/16224 970.0 0.153 0.153 0.050 -0.000 -0.000 0.000 3/16224 980.0 0.151 0.151 0.050 -0.000 -0.000 0.000 3/16224 990.0 0.149 0.149 0.049 -0.000 -0.000 0.000 3/16224 1000.0 0.148 0.148 0.049 -0.000 -0.000 0.000 3/16224 Thermal conductivity related properties were written into "kappa-m13138.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|