----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:11:34]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) Number of symmetry operations in supercell: 3072 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.897945510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.897945510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.897945510000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 *2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.897945510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.897945510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.897945510000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 *2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.591782040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.591782040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.591782040000000 Atomic positions (fractional): *1 Br 0.12500000000000 0.12500000000000 0.12500000000000 79.904 > 1 2 Br 0.37500000000000 0.12500000000000 0.12500000000000 79.904 > 1 3 Br 0.62500000000000 0.12500000000000 0.12500000000000 79.904 > 1 4 Br 0.87500000000000 0.12500000000000 0.12500000000000 79.904 > 1 5 Br 0.12500000000000 0.37500000000000 0.12500000000000 79.904 > 1 6 Br 0.37500000000000 0.37500000000000 0.12500000000000 79.904 > 1 7 Br 0.62500000000000 0.37500000000000 0.12500000000000 79.904 > 1 8 Br 0.87500000000000 0.37500000000000 0.12500000000000 79.904 > 1 9 Br 0.12500000000000 0.62500000000000 0.12500000000000 79.904 > 1 10 Br 0.37500000000000 0.62500000000000 0.12500000000000 79.904 > 1 11 Br 0.62500000000000 0.62500000000000 0.12500000000000 79.904 > 1 12 Br 0.87500000000000 0.62500000000000 0.12500000000000 79.904 > 1 13 Br 0.12500000000000 0.87500000000000 0.12500000000000 79.904 > 1 14 Br 0.37500000000000 0.87500000000000 0.12500000000000 79.904 > 1 15 Br 0.62500000000000 0.87500000000000 0.12500000000000 79.904 > 1 16 Br 0.87500000000000 0.87500000000000 0.12500000000000 79.904 > 1 17 Br 0.12500000000000 0.12500000000000 0.37500000000000 79.904 > 1 18 Br 0.37500000000000 0.12500000000000 0.37500000000000 79.904 > 1 19 Br 0.62500000000000 0.12500000000000 0.37500000000000 79.904 > 1 20 Br 0.87500000000000 0.12500000000000 0.37500000000000 79.904 > 1 21 Br 0.12500000000000 0.37500000000000 0.37500000000000 79.904 > 1 22 Br 0.37500000000000 0.37500000000000 0.37500000000000 79.904 > 1 23 Br 0.62500000000000 0.37500000000000 0.37500000000000 79.904 > 1 24 Br 0.87500000000000 0.37500000000000 0.37500000000000 79.904 > 1 25 Br 0.12500000000000 0.62500000000000 0.37500000000000 79.904 > 1 26 Br 0.37500000000000 0.62500000000000 0.37500000000000 79.904 > 1 27 Br 0.62500000000000 0.62500000000000 0.37500000000000 79.904 > 1 28 Br 0.87500000000000 0.62500000000000 0.37500000000000 79.904 > 1 29 Br 0.12500000000000 0.87500000000000 0.37500000000000 79.904 > 1 30 Br 0.37500000000000 0.87500000000000 0.37500000000000 79.904 > 1 31 Br 0.62500000000000 0.87500000000000 0.37500000000000 79.904 > 1 32 Br 0.87500000000000 0.87500000000000 0.37500000000000 79.904 > 1 33 Br 0.12500000000000 0.12500000000000 0.62500000000000 79.904 > 1 34 Br 0.37500000000000 0.12500000000000 0.62500000000000 79.904 > 1 35 Br 0.62500000000000 0.12500000000000 0.62500000000000 79.904 > 1 36 Br 0.87500000000000 0.12500000000000 0.62500000000000 79.904 > 1 37 Br 0.12500000000000 0.37500000000000 0.62500000000000 79.904 > 1 38 Br 0.37500000000000 0.37500000000000 0.62500000000000 79.904 > 1 39 Br 0.62500000000000 0.37500000000000 0.62500000000000 79.904 > 1 40 Br 0.87500000000000 0.37500000000000 0.62500000000000 79.904 > 1 41 Br 0.12500000000000 0.62500000000000 0.62500000000000 79.904 > 1 42 Br 0.37500000000000 0.62500000000000 0.62500000000000 79.904 > 1 43 Br 0.62500000000000 0.62500000000000 0.62500000000000 79.904 > 1 44 Br 0.87500000000000 0.62500000000000 0.62500000000000 79.904 > 1 45 Br 0.12500000000000 0.87500000000000 0.62500000000000 79.904 > 1 46 Br 0.37500000000000 0.87500000000000 0.62500000000000 79.904 > 1 47 Br 0.62500000000000 0.87500000000000 0.62500000000000 79.904 > 1 48 Br 0.87500000000000 0.87500000000000 0.62500000000000 79.904 > 1 49 Br 0.12500000000000 0.12500000000000 0.87500000000000 79.904 > 1 50 Br 0.37500000000000 0.12500000000000 0.87500000000000 79.904 > 1 51 Br 0.62500000000000 0.12500000000000 0.87500000000000 79.904 > 1 52 Br 0.87500000000000 0.12500000000000 0.87500000000000 79.904 > 1 53 Br 0.12500000000000 0.37500000000000 0.87500000000000 79.904 > 1 54 Br 0.37500000000000 0.37500000000000 0.87500000000000 79.904 > 1 55 Br 0.62500000000000 0.37500000000000 0.87500000000000 79.904 > 1 56 Br 0.87500000000000 0.37500000000000 0.87500000000000 79.904 > 1 57 Br 0.12500000000000 0.62500000000000 0.87500000000000 79.904 > 1 58 Br 0.37500000000000 0.62500000000000 0.87500000000000 79.904 > 1 59 Br 0.62500000000000 0.62500000000000 0.87500000000000 79.904 > 1 60 Br 0.87500000000000 0.62500000000000 0.87500000000000 79.904 > 1 61 Br 0.12500000000000 0.87500000000000 0.87500000000000 79.904 > 1 62 Br 0.37500000000000 0.87500000000000 0.87500000000000 79.904 > 1 63 Br 0.62500000000000 0.87500000000000 0.87500000000000 79.904 > 1 64 Br 0.87500000000000 0.87500000000000 0.87500000000000 79.904 > 1 *65 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 2 66 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 2 67 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 2 68 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 2 69 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 2 70 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 2 71 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 2 72 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 2 73 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 2 74 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 2 75 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 2 76 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 2 77 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 2 78 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 2 79 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 2 80 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 2 81 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 2 82 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 2 83 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 2 84 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 2 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 2 86 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 2 87 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 2 88 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 89 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 2 90 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 2 91 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 2 92 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 2 93 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 2 94 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 95 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 2 96 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 2 97 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 2 98 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 2 99 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 2 100 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 2 101 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 2 102 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 2 103 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 2 104 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 2 105 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 2 106 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 2 107 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 2 108 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 2 109 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 2 110 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 2 111 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 2 112 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 2 113 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 2 114 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 2 115 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 2 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 2 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 2 118 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 119 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 2 120 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 2 121 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 2 122 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 2 123 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 2 124 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 2 125 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 2 126 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 2 127 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 2 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4972133 0.0000000 0.0000000 0.0000000 6.4972133 0.0000000 0.0000000 0.0000000 6.4972133 -------------------------- Born effective charges -------------------------- 1 Br -2.1944790 0.0000000 0.0000000 0.0000000 -2.1944790 0.0000000 0.0000000 0.0000000 -2.1944790 2 Tl 2.1944790 0.0000000 0.0000000 0.0000000 2.1944790 0.0000000 0.0000000 0.0000000 2.1944790 ---------------------------------------------------------------------------- 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: 1716/1716 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 56 Number of blocks in projector: 56 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (56, 54), data: False |-- (14, 14), data: True |-- (42, 40), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.037 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 1716/1716 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 56 Number of blocks in projector: 56 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (56, 54), data: False |-- (14, 14), data: True |-- (42, 40), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 05:11:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:40]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.897945510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.897945510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.897945510000000 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.591782040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.591782040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.591782040000000 Atomic positions (fractional): 1 Br 0.12500000000000 0.12500000000000 0.12500000000000 79.904 > 1 2 Br 0.37500000000000 0.12500000000000 0.12500000000000 79.904 > 1 3 Br 0.62500000000000 0.12500000000000 0.12500000000000 79.904 > 1 4 Br 0.87500000000000 0.12500000000000 0.12500000000000 79.904 > 1 5 Br 0.12500000000000 0.37500000000000 0.12500000000000 79.904 > 1 6 Br 0.37500000000000 0.37500000000000 0.12500000000000 79.904 > 1 7 Br 0.62500000000000 0.37500000000000 0.12500000000000 79.904 > 1 8 Br 0.87500000000000 0.37500000000000 0.12500000000000 79.904 > 1 9 Br 0.12500000000000 0.62500000000000 0.12500000000000 79.904 > 1 10 Br 0.37500000000000 0.62500000000000 0.12500000000000 79.904 > 1 11 Br 0.62500000000000 0.62500000000000 0.12500000000000 79.904 > 1 12 Br 0.87500000000000 0.62500000000000 0.12500000000000 79.904 > 1 13 Br 0.12500000000000 0.87500000000000 0.12500000000000 79.904 > 1 14 Br 0.37500000000000 0.87500000000000 0.12500000000000 79.904 > 1 15 Br 0.62500000000000 0.87500000000000 0.12500000000000 79.904 > 1 16 Br 0.87500000000000 0.87500000000000 0.12500000000000 79.904 > 1 17 Br 0.12500000000000 0.12500000000000 0.37500000000000 79.904 > 1 18 Br 0.37500000000000 0.12500000000000 0.37500000000000 79.904 > 1 19 Br 0.62500000000000 0.12500000000000 0.37500000000000 79.904 > 1 20 Br 0.87500000000000 0.12500000000000 0.37500000000000 79.904 > 1 21 Br 0.12500000000000 0.37500000000000 0.37500000000000 79.904 > 1 22 Br 0.37500000000000 0.37500000000000 0.37500000000000 79.904 > 1 23 Br 0.62500000000000 0.37500000000000 0.37500000000000 79.904 > 1 24 Br 0.87500000000000 0.37500000000000 0.37500000000000 79.904 > 1 25 Br 0.12500000000000 0.62500000000000 0.37500000000000 79.904 > 1 26 Br 0.37500000000000 0.62500000000000 0.37500000000000 79.904 > 1 27 Br 0.62500000000000 0.62500000000000 0.37500000000000 79.904 > 1 28 Br 0.87500000000000 0.62500000000000 0.37500000000000 79.904 > 1 29 Br 0.12500000000000 0.87500000000000 0.37500000000000 79.904 > 1 30 Br 0.37500000000000 0.87500000000000 0.37500000000000 79.904 > 1 31 Br 0.62500000000000 0.87500000000000 0.37500000000000 79.904 > 1 32 Br 0.87500000000000 0.87500000000000 0.37500000000000 79.904 > 1 33 Br 0.12500000000000 0.12500000000000 0.62500000000000 79.904 > 1 34 Br 0.37500000000000 0.12500000000000 0.62500000000000 79.904 > 1 35 Br 0.62500000000000 0.12500000000000 0.62500000000000 79.904 > 1 36 Br 0.87500000000000 0.12500000000000 0.62500000000000 79.904 > 1 37 Br 0.12500000000000 0.37500000000000 0.62500000000000 79.904 > 1 38 Br 0.37500000000000 0.37500000000000 0.62500000000000 79.904 > 1 39 Br 0.62500000000000 0.37500000000000 0.62500000000000 79.904 > 1 40 Br 0.87500000000000 0.37500000000000 0.62500000000000 79.904 > 1 41 Br 0.12500000000000 0.62500000000000 0.62500000000000 79.904 > 1 42 Br 0.37500000000000 0.62500000000000 0.62500000000000 79.904 > 1 43 Br 0.62500000000000 0.62500000000000 0.62500000000000 79.904 > 1 44 Br 0.87500000000000 0.62500000000000 0.62500000000000 79.904 > 1 45 Br 0.12500000000000 0.87500000000000 0.62500000000000 79.904 > 1 46 Br 0.37500000000000 0.87500000000000 0.62500000000000 79.904 > 1 47 Br 0.62500000000000 0.87500000000000 0.62500000000000 79.904 > 1 48 Br 0.87500000000000 0.87500000000000 0.62500000000000 79.904 > 1 49 Br 0.12500000000000 0.12500000000000 0.87500000000000 79.904 > 1 50 Br 0.37500000000000 0.12500000000000 0.87500000000000 79.904 > 1 51 Br 0.62500000000000 0.12500000000000 0.87500000000000 79.904 > 1 52 Br 0.87500000000000 0.12500000000000 0.87500000000000 79.904 > 1 53 Br 0.12500000000000 0.37500000000000 0.87500000000000 79.904 > 1 54 Br 0.37500000000000 0.37500000000000 0.87500000000000 79.904 > 1 55 Br 0.62500000000000 0.37500000000000 0.87500000000000 79.904 > 1 56 Br 0.87500000000000 0.37500000000000 0.87500000000000 79.904 > 1 57 Br 0.12500000000000 0.62500000000000 0.87500000000000 79.904 > 1 58 Br 0.37500000000000 0.62500000000000 0.87500000000000 79.904 > 1 59 Br 0.62500000000000 0.62500000000000 0.87500000000000 79.904 > 1 60 Br 0.87500000000000 0.62500000000000 0.87500000000000 79.904 > 1 61 Br 0.12500000000000 0.87500000000000 0.87500000000000 79.904 > 1 62 Br 0.37500000000000 0.87500000000000 0.87500000000000 79.904 > 1 63 Br 0.62500000000000 0.87500000000000 0.87500000000000 79.904 > 1 64 Br 0.87500000000000 0.87500000000000 0.87500000000000 79.904 > 1 65 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 65 66 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 65 67 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 65 68 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 65 69 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 65 70 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 65 71 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 65 72 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 65 73 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 65 74 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 65 75 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 65 76 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 65 77 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 65 78 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 65 79 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 65 80 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 65 81 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 65 82 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 65 83 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 65 84 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 65 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 65 86 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 65 87 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 65 88 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 65 89 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 65 90 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 65 91 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 65 92 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 65 93 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 65 94 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 65 95 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 65 96 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 65 97 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 65 98 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 65 99 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 65 100 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 65 101 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 65 102 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 65 103 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 65 104 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 65 105 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 65 106 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 65 107 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 65 108 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 65 109 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 65 110 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 65 111 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 65 112 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 65 113 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 65 114 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 65 115 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 65 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 65 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 65 118 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 65 119 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 65 120 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 65 121 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 65 122 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 65 123 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 65 124 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 65 125 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 65 126 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 65 127 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 65 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4972133 0.0000000 0.0000000 0.0000000 6.4972133 0.0000000 0.0000000 0.0000000 6.4972133 -------------------------- Born effective charges -------------------------- 1 Br -2.1944790 0.0000000 0.0000000 0.0000000 -2.1944790 0.0000000 0.0000000 0.0000000 -2.1944790 2 Tl 2.1944790 0.0000000 0.0000000 0.0000000 2.1944790 0.0000000 0.0000000 0.0000000 2.1944790 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:11:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:42]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.897945510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.897945510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.897945510000000 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.591782040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.591782040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.591782040000000 Atomic positions (fractional): 1 Br 0.12500000000000 0.12500000000000 0.12500000000000 79.904 > 1 2 Br 0.37500000000000 0.12500000000000 0.12500000000000 79.904 > 1 3 Br 0.62500000000000 0.12500000000000 0.12500000000000 79.904 > 1 4 Br 0.87500000000000 0.12500000000000 0.12500000000000 79.904 > 1 5 Br 0.12500000000000 0.37500000000000 0.12500000000000 79.904 > 1 6 Br 0.37500000000000 0.37500000000000 0.12500000000000 79.904 > 1 7 Br 0.62500000000000 0.37500000000000 0.12500000000000 79.904 > 1 8 Br 0.87500000000000 0.37500000000000 0.12500000000000 79.904 > 1 9 Br 0.12500000000000 0.62500000000000 0.12500000000000 79.904 > 1 10 Br 0.37500000000000 0.62500000000000 0.12500000000000 79.904 > 1 11 Br 0.62500000000000 0.62500000000000 0.12500000000000 79.904 > 1 12 Br 0.87500000000000 0.62500000000000 0.12500000000000 79.904 > 1 13 Br 0.12500000000000 0.87500000000000 0.12500000000000 79.904 > 1 14 Br 0.37500000000000 0.87500000000000 0.12500000000000 79.904 > 1 15 Br 0.62500000000000 0.87500000000000 0.12500000000000 79.904 > 1 16 Br 0.87500000000000 0.87500000000000 0.12500000000000 79.904 > 1 17 Br 0.12500000000000 0.12500000000000 0.37500000000000 79.904 > 1 18 Br 0.37500000000000 0.12500000000000 0.37500000000000 79.904 > 1 19 Br 0.62500000000000 0.12500000000000 0.37500000000000 79.904 > 1 20 Br 0.87500000000000 0.12500000000000 0.37500000000000 79.904 > 1 21 Br 0.12500000000000 0.37500000000000 0.37500000000000 79.904 > 1 22 Br 0.37500000000000 0.37500000000000 0.37500000000000 79.904 > 1 23 Br 0.62500000000000 0.37500000000000 0.37500000000000 79.904 > 1 24 Br 0.87500000000000 0.37500000000000 0.37500000000000 79.904 > 1 25 Br 0.12500000000000 0.62500000000000 0.37500000000000 79.904 > 1 26 Br 0.37500000000000 0.62500000000000 0.37500000000000 79.904 > 1 27 Br 0.62500000000000 0.62500000000000 0.37500000000000 79.904 > 1 28 Br 0.87500000000000 0.62500000000000 0.37500000000000 79.904 > 1 29 Br 0.12500000000000 0.87500000000000 0.37500000000000 79.904 > 1 30 Br 0.37500000000000 0.87500000000000 0.37500000000000 79.904 > 1 31 Br 0.62500000000000 0.87500000000000 0.37500000000000 79.904 > 1 32 Br 0.87500000000000 0.87500000000000 0.37500000000000 79.904 > 1 33 Br 0.12500000000000 0.12500000000000 0.62500000000000 79.904 > 1 34 Br 0.37500000000000 0.12500000000000 0.62500000000000 79.904 > 1 35 Br 0.62500000000000 0.12500000000000 0.62500000000000 79.904 > 1 36 Br 0.87500000000000 0.12500000000000 0.62500000000000 79.904 > 1 37 Br 0.12500000000000 0.37500000000000 0.62500000000000 79.904 > 1 38 Br 0.37500000000000 0.37500000000000 0.62500000000000 79.904 > 1 39 Br 0.62500000000000 0.37500000000000 0.62500000000000 79.904 > 1 40 Br 0.87500000000000 0.37500000000000 0.62500000000000 79.904 > 1 41 Br 0.12500000000000 0.62500000000000 0.62500000000000 79.904 > 1 42 Br 0.37500000000000 0.62500000000000 0.62500000000000 79.904 > 1 43 Br 0.62500000000000 0.62500000000000 0.62500000000000 79.904 > 1 44 Br 0.87500000000000 0.62500000000000 0.62500000000000 79.904 > 1 45 Br 0.12500000000000 0.87500000000000 0.62500000000000 79.904 > 1 46 Br 0.37500000000000 0.87500000000000 0.62500000000000 79.904 > 1 47 Br 0.62500000000000 0.87500000000000 0.62500000000000 79.904 > 1 48 Br 0.87500000000000 0.87500000000000 0.62500000000000 79.904 > 1 49 Br 0.12500000000000 0.12500000000000 0.87500000000000 79.904 > 1 50 Br 0.37500000000000 0.12500000000000 0.87500000000000 79.904 > 1 51 Br 0.62500000000000 0.12500000000000 0.87500000000000 79.904 > 1 52 Br 0.87500000000000 0.12500000000000 0.87500000000000 79.904 > 1 53 Br 0.12500000000000 0.37500000000000 0.87500000000000 79.904 > 1 54 Br 0.37500000000000 0.37500000000000 0.87500000000000 79.904 > 1 55 Br 0.62500000000000 0.37500000000000 0.87500000000000 79.904 > 1 56 Br 0.87500000000000 0.37500000000000 0.87500000000000 79.904 > 1 57 Br 0.12500000000000 0.62500000000000 0.87500000000000 79.904 > 1 58 Br 0.37500000000000 0.62500000000000 0.87500000000000 79.904 > 1 59 Br 0.62500000000000 0.62500000000000 0.87500000000000 79.904 > 1 60 Br 0.87500000000000 0.62500000000000 0.87500000000000 79.904 > 1 61 Br 0.12500000000000 0.87500000000000 0.87500000000000 79.904 > 1 62 Br 0.37500000000000 0.87500000000000 0.87500000000000 79.904 > 1 63 Br 0.62500000000000 0.87500000000000 0.87500000000000 79.904 > 1 64 Br 0.87500000000000 0.87500000000000 0.87500000000000 79.904 > 1 65 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 65 66 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 65 67 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 65 68 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 65 69 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 65 70 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 65 71 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 65 72 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 65 73 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 65 74 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 65 75 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 65 76 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 65 77 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 65 78 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 65 79 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 65 80 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 65 81 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 65 82 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 65 83 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 65 84 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 65 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 65 86 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 65 87 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 65 88 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 65 89 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 65 90 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 65 91 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 65 92 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 65 93 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 65 94 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 65 95 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 65 96 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 65 97 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 65 98 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 65 99 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 65 100 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 65 101 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 65 102 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 65 103 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 65 104 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 65 105 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 65 106 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 65 107 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 65 108 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 65 109 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 65 110 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 65 111 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 65 112 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 65 113 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 65 114 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 65 115 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 65 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 65 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 65 118 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 65 119 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 65 120 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 65 121 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 65 122 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 65 123 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 65 124 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 65 125 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 65 126 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 65 127 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 65 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4972133 0.0000000 0.0000000 0.0000000 6.4972133 0.0000000 0.0000000 0.0000000 6.4972133 -------------------------- Born effective charges -------------------------- 1 Br -2.1944790 0.0000000 0.0000000 0.0000000 -2.1944790 0.0000000 0.0000000 0.0000000 -2.1944790 2 Tl 2.1944790 0.0000000 0.0000000 0.0000000 2.1944790 0.0000000 0.0000000 0.0000000 2.1944790 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.07, Number of G-points: 305, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 84 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 1.146 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 10.611 0.000 0.000) 10.611 0.230 ( 10.611 0.000 0.000) 10.611 0.466 ( 23.138 0.000 0.000) 23.138 1.196 ( 4.913 0.000 0.000) 4.913 1.196 ( 4.913 0.000 0.000) 4.913 3.320 ( 1.087 0.000 0.000) 1.087 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 7.328 0.000 0.000) 7.328 0.407 ( 7.328 0.000 0.000) 7.328 0.905 ( 21.079 0.000 0.000) 21.079 1.327 ( 7.801 0.000 0.000) 7.801 1.327 ( 7.801 0.000 0.000) 7.801 3.346 ( 1.331 0.000 0.000) 1.331 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 4.466 0.000 0.000) 4.466 0.522 ( 4.466 0.000 0.000) 4.466 1.293 ( 18.116 0.000 0.000) 18.116 1.484 ( 7.671 0.000 0.000) 7.671 1.484 ( 7.671 0.000 0.000) 7.671 3.365 ( 0.471 0.000 0.000) 0.471 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 2.521 0.000 0.000) 2.521 0.590 ( 2.521 0.000 0.000) 2.521 1.615 ( 14.457 0.000 0.000) 14.457 1.617 ( 5.605 0.000 0.000) 5.605 1.617 ( 5.605 0.000 0.000) 5.605 3.361 ( -0.945 0.000 0.000) 0.945 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 1.254 0.000 0.000) 1.254 0.626 ( 1.254 0.000 0.000) 1.254 1.702 ( 3.115 0.000 0.000) 3.115 1.702 ( 3.115 0.000 0.000) 3.115 1.857 ( 9.794 0.000 0.000) 9.794 3.332 ( -1.758 0.000 0.000) 1.758 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.377 0.000 0.000) 0.377 0.642 ( 0.377 0.000 0.000) 0.377 1.742 ( 0.959 0.000 0.000) 0.959 1.742 ( 0.959 0.000 0.000) 0.959 1.991 ( 3.579 0.000 0.000) 3.579 3.303 ( -0.933 0.000 0.000) 0.933 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 6.384 6.384 0.000) 9.028 0.327 ( 7.330 7.330 0.000) 10.366 0.640 ( 15.179 15.179 0.000) 21.466 1.239 ( 4.204 4.204 0.000) 5.946 1.290 ( 5.970 5.970 0.000) 8.443 3.299 ( -0.906 -0.906 0.000) 1.282 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 5.781 2.436 0.000) 6.274 0.471 ( 6.744 5.185 0.000) 8.507 0.977 ( 17.751 7.321 0.000) 19.201 1.351 ( 6.716 2.395 0.000) 7.130 1.404 ( 5.960 6.139 0.000) 8.556 3.293 ( 0.018 -4.621 0.000) 4.621 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 3.862 0.643 0.000) 3.915 0.583 ( 4.531 5.280 0.000) 6.957 1.311 ( 15.499 2.365 0.000) 15.679 1.487 ( 6.725 0.368 0.000) 6.735 1.533 ( 7.135 4.143 0.000) 8.251 3.293 ( -0.121 -6.898 0.000) 6.899 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 2.300 -0.098 0.000) 2.302 0.652 ( 2.557 5.712 0.000) 6.258 1.562 ( 9.293 -1.681 0.000) 9.444 1.605 ( 5.027 -1.132 0.000) 5.153 1.695 ( 9.493 4.116 0.000) 10.347 3.286 ( -0.653 -7.367 0.000) 7.395 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 1.192 -0.362 0.000) 1.246 0.688 ( 1.229 5.808 0.000) 5.937 1.683 ( 2.858 -1.944 0.000) 3.457 1.691 ( 4.488 -1.197 0.000) 4.644 1.878 ( 8.047 2.014 0.000) 8.296 3.269 ( -0.924 -6.276 0.000) 6.344 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.367 -0.431 0.000) 0.566 0.704 ( 0.358 5.758 0.000) 5.769 1.719 ( 0.895 -2.253 0.000) 2.424 1.749 ( 1.466 0.030 0.000) 1.466 1.990 ( 2.970 0.245 0.000) 2.980 3.254 ( -0.457 -4.934 0.000) 4.955 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 3.009 3.009 0.000) 4.255 0.583 ( 5.977 5.977 0.000) 8.453 1.172 ( 11.540 11.540 0.000) 16.320 1.416 ( 3.953 3.953 0.000) 5.591 1.517 ( 4.993 4.993 0.000) 7.061 3.196 ( -4.646 -4.646 0.000) 6.571 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 2.436 0.928 0.000) 2.607 0.699 ( 5.407 6.068 0.000) 8.127 1.396 ( 10.174 5.992 0.000) 11.807 1.498 ( 4.207 0.719 0.000) 4.268 1.618 ( 6.066 4.157 0.000) 7.354 3.122 ( -2.732 -9.598 0.000) 9.980 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 1.654 -0.267 0.000) 1.675 0.786 ( 3.241 7.155 0.000) 7.854 1.553 ( 6.111 0.787 0.000) 6.161 1.574 ( 3.380 -1.892 0.000) 3.873 1.770 ( 8.675 3.334 0.000) 9.294 3.090 ( -0.559 -11.780 0.000) 11.793 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.948 -0.856 0.000) 1.277 0.828 ( 1.257 7.682 0.000) 7.784 1.628 ( 2.059 -3.472 0.000) 4.037 1.653 ( 4.029 -2.773 0.000) 4.891 1.927 ( 6.625 2.644 0.000) 7.133 3.093 ( 0.698 -11.186 0.000) 11.207 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.309 -1.086 0.000) 1.129 0.842 ( 0.281 7.604 0.000) 7.609 1.655 ( 0.676 -4.151 0.000) 4.205 1.708 ( 1.485 -4.576 0.000) 4.811 2.017 ( 2.389 2.467 0.000) 3.434 3.107 ( 0.474 -9.944 0.000) 9.955 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.858 0.858 0.000) 1.214 0.817 ( 5.788 5.788 0.000) 8.186 1.515 ( 0.952 0.952 0.000) 1.346 1.520 ( 5.462 5.462 0.000) 7.725 1.700 ( 4.801 4.801 0.000) 6.790 2.948 ( -7.267 -7.267 0.000) 10.278 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.642 -0.480 0.000) 0.802 0.917 ( 4.012 5.884 0.000) 7.122 1.534 ( 0.951 -2.080 0.000) 2.287 1.579 ( 0.816 1.095 0.000) 1.366 1.827 ( 7.669 2.806 0.000) 8.166 2.853 ( -2.312 -11.370 0.000) 11.602 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.400 -1.429 0.000) 1.484 0.970 ( 1.421 6.215 0.000) 6.375 1.551 ( 0.692 -4.244 0.000) 4.300 1.579 ( -0.285 -4.681 0.000) 4.690 1.973 ( 6.477 1.930 0.000) 6.758 2.844 ( 0.873 -13.569 0.000) 13.597 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.138 -1.919 0.000) 1.924 0.982 ( 0.148 6.199 0.000) 6.201 1.560 ( 0.251 -5.324 0.000) 5.330 1.576 ( -0.055 -8.465 0.000) 8.465 2.065 ( 2.481 1.777 0.000) 3.051 2.865 ( 0.758 -14.436 0.000) 14.456 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.599 -0.599 0.000) 0.847 1.011 ( 3.631 3.631 0.000) 5.135 1.496 ( -1.748 -1.748 0.000) 2.472 1.562 ( -3.234 -3.234 0.000) 4.573 1.899 ( 4.702 4.702 0.000) 6.649 2.669 ( -6.822 -6.822 0.000) 9.648 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -0.497 -1.792 0.000) 1.860 1.060 ( 1.394 2.762 0.000) 3.094 1.467 ( -1.114 -4.066 0.000) 4.216 1.469 ( -5.241 -6.423 0.000) 8.290 2.001 ( 5.053 0.989 0.000) 5.149 2.581 ( -2.536 -12.487 0.000) 12.742 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.191 -2.542 0.000) 2.549 1.073 ( 0.155 2.706 0.000) 2.710 1.390 ( -2.253 -9.990 0.000) 10.241 1.452 ( -0.377 -5.401 0.000) 5.414 2.076 ( 2.147 -0.601 0.000) 2.230 2.553 ( -0.569 -16.475 0.000) 16.485 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -1.572 -1.572 0.000) 2.223 1.082 ( -0.092 -0.092 0.000) 0.130 1.330 ( -7.397 -7.397 0.000) 10.461 1.397 ( -2.935 -2.935 0.000) 4.151 2.020 ( 1.196 1.196 0.000) 1.692 2.371 ( -8.493 -8.493 0.000) 12.011 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -0.637 -2.362 0.000) 2.446 1.081 ( 0.409 -1.799 0.000) 1.845 1.201 ( -4.642 -8.594 0.000) 9.767 1.356 ( -1.073 -4.112 0.000) 4.250 2.049 ( 1.291 -1.856 0.000) 2.261 2.251 ( -3.474 -13.093 0.000) 13.546 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -0.999 -0.999 0.000) 1.413 1.035 ( -1.402 -1.402 0.000) 1.982 1.067 ( -4.566 -4.566 0.000) 6.457 1.299 ( -1.552 -1.552 0.000) 2.195 2.021 ( -0.466 -0.466 0.000) 0.659 2.068 ( -5.126 -5.126 0.000) 7.249 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 5.612 5.612 5.612) 9.720 0.387 ( 5.612 5.612 5.612) 9.720 0.760 ( 11.326 11.326 11.326) 19.617 1.323 ( 4.737 4.737 4.737) 8.204 1.323 ( 4.737 4.737 4.737) 8.204 3.272 ( -1.949 -1.949 -1.949) 3.376 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 5.325 4.037 4.037) 7.807 0.505 ( 5.545 4.225 4.225) 8.152 1.035 ( 15.406 5.882 5.882) 17.508 1.417 ( 5.989 4.289 4.289) 8.524 1.435 ( 5.181 4.202 4.202) 7.884 3.241 ( -1.157 -4.660 -4.660) 6.691 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 3.693 3.088 3.088) 5.719 0.599 ( 3.914 3.430 3.430) 6.232 1.331 ( 13.722 2.320 2.320) 14.109 1.537 ( 5.504 2.447 2.447) 6.502 1.549 ( 7.030 3.479 3.479) 8.581 3.224 ( -0.647 -6.635 -6.635) 9.406 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 2.210 2.590 2.590) 4.278 0.659 ( 2.294 3.110 3.110) 4.961 1.531 ( 5.966 -0.847 -0.847) 6.085 1.682 ( 6.240 3.530 3.530) 7.991 1.683 ( 9.490 0.638 0.638) 9.533 3.214 ( -0.398 -7.037 -7.037) 9.960 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 1.152 2.347 2.347) 3.513 0.692 ( 1.113 2.944 2.944) 4.309 1.606 ( 2.354 -3.335 -3.335) 5.271 1.787 ( 4.173 4.146 4.146) 7.196 1.861 ( 7.604 -0.827 -0.827) 7.694 3.207 ( -0.243 -6.124 -6.124) 8.664 ======================= Grid point 188 (34/84) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.356 2.263 2.263) 3.220 0.706 ( 0.323 2.837 2.837) 4.025 1.635 ( 0.708 -4.647 -4.647) 6.610 1.843 ( 1.455 4.686 4.686) 6.785 1.965 ( 2.725 -1.796 -1.796) 3.725 3.204 ( -0.088 -5.056 -5.056) 7.151 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 3.096 3.096 6.100) 7.508 0.617 ( 5.753 5.753 3.094) 8.705 1.198 ( 10.045 10.045 2.726) 14.466 1.492 ( 4.243 4.243 6.745) 9.028 1.546 ( 5.349 5.349 2.955) 8.121 3.139 ( -5.057 -5.057 -5.362) 8.939 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 2.233 1.212 6.209) 6.709 0.719 ( 4.415 6.587 1.904) 8.156 1.404 ( 9.940 4.716 0.757) 11.028 1.572 ( 3.392 2.303 6.676) 7.835 1.651 ( 6.042 5.240 3.493) 8.727 3.058 ( -2.921 -9.343 -6.196) 11.585 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 1.414 -0.066 5.908) 6.076 0.788 ( 2.570 7.343 0.324) 7.786 1.541 ( 2.785 1.645 0.517) 3.276 1.650 ( 5.686 -1.935 4.464) 7.483 1.789 ( 7.424 5.023 2.787) 9.387 3.027 ( -0.314 -11.251 -6.213) 12.856 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.792 -0.783 5.590) 5.700 0.823 ( 1.095 7.596 -0.444) 7.688 1.553 ( -0.387 -2.060 -2.775) 3.478 1.764 ( 4.876 -4.505 5.111) 8.378 1.923 ( 5.771 4.968 0.734) 7.650 3.037 ( 1.067 -10.785 -5.588) 12.194 ======================= Grid point 201 (39/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.258 -1.079 5.426) 5.538 0.836 ( 0.270 7.538 -0.596) 7.566 1.544 ( -0.317 -4.583 -5.811) 7.408 1.830 ( 1.721 -5.489 5.853) 8.206 2.003 ( 2.120 4.929 -0.460) 5.385 3.056 ( 0.633 -9.824 -5.065) 11.071 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.798 0.798 6.511) 6.608 0.840 ( 5.374 5.374 2.033) 7.867 1.499 ( 4.499 4.499 -1.340) 6.502 1.622 ( 1.914 1.914 9.335) 9.720 1.748 ( 5.138 5.138 4.702) 8.655 2.889 ( -6.960 -6.960 -5.808) 11.428 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.403 -0.341 6.268) 6.290 0.924 ( 3.113 6.096 0.731) 6.883 1.569 ( 1.450 -0.152 -1.292) 1.949 1.622 ( -0.728 -0.221 8.087) 8.123 1.872 ( 7.136 3.546 4.748) 9.276 2.802 ( -1.880 -10.652 -5.081) 11.951 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.212 -1.182 5.889) 6.010 0.965 ( 1.152 6.329 -0.400) 6.446 1.517 ( -4.187 -1.964 -0.870) 4.706 1.657 ( 2.496 -5.810 4.465) 7.741 2.006 ( 5.881 3.128 3.758) 7.648 2.800 ( 1.101 -12.677 -4.356) 13.450 ======================= Grid point 214 (43/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.076 -1.628 5.695) 5.923 0.977 ( 0.215 6.327 -0.530) 6.353 1.452 ( -1.883 -4.863 -4.469) 6.868 1.693 ( 0.969 -7.688 4.860) 9.147 2.089 ( 2.231 3.180 2.910) 4.854 2.823 ( 0.797 -13.568 -4.098) 14.196 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.558 -0.558 6.425) 6.473 1.019 ( 3.407 3.407 0.729) 4.873 1.537 ( -2.475 -2.475 -1.802) 3.936 1.607 ( -2.517 -2.517 9.671) 10.305 1.946 ( 4.465 4.465 4.660) 7.848 2.635 ( -5.907 -5.907 -3.417) 9.026 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -0.480 -1.382 6.463) 6.626 1.061 ( 1.067 3.227 0.151) 3.402 1.451 ( -6.188 -5.230 -0.716) 8.134 1.560 ( -1.095 -3.537 7.548) 8.408 2.045 ( 4.997 1.045 4.481) 6.792 2.561 ( -2.042 -10.906 -1.882) 11.254 ======================= Grid point 227 (46/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -0.177 -1.886 6.516) 6.786 1.073 ( 0.286 3.132 -0.010) 3.145 1.344 ( -3.406 -6.327 -1.441) 7.328 1.553 ( -0.025 -5.817 6.551) 8.761 2.121 ( 2.192 0.098 4.597) 5.093 2.538 ( -0.513 -14.633 -1.399) 14.708 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -1.142 -1.142 7.190) 7.369 1.093 ( 0.313 0.313 1.012) 1.105 1.326 ( -6.803 -6.803 -0.123) 9.621 1.506 ( -2.227 -2.227 9.937) 10.424 2.065 ( 1.364 1.364 4.366) 4.773 2.383 ( -7.148 -7.148 1.266) 10.188 ======================= Grid point 240 (48/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -0.440 -1.573 7.747) 7.917 1.095 ( 0.379 -0.708 1.359) 1.578 1.207 ( -4.266 -6.912 1.200) 8.211 1.476 ( -0.750 -2.212 10.529) 10.785 2.101 ( 1.830 -1.683 5.253) 5.811 2.277 ( -3.383 -11.050 2.612) 11.847 ======================= Grid point 253 (49/84) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.617 -0.617 8.728) 8.772 1.069 ( -0.843 -0.843 3.122) 3.342 1.098 ( -3.680 -3.680 2.892) 5.954 1.452 ( -0.453 -0.453 14.093) 14.108 2.077 ( -0.215 -0.215 5.473) 5.482 2.122 ( -4.603 -4.603 5.281) 8.382 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 4.626 4.626 4.626) 8.012 0.686 ( 4.626 4.626 4.626) 8.012 1.284 ( 5.968 5.968 5.968) 10.337 1.632 ( 5.983 5.983 5.983) 10.362 1.632 ( 5.983 5.983 5.983) 10.362 3.011 ( -6.805 -6.805 -6.805) 11.787 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 2.317 4.573 4.573) 6.869 0.773 ( 2.938 4.809 4.809) 7.409 1.425 ( 7.763 1.433 1.433) 8.023 1.714 ( 1.772 7.065 7.065) 10.147 1.760 ( 7.031 6.822 6.822) 11.938 2.898 ( -4.073 -9.219 -9.219) 13.658 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 1.245 4.019 4.019) 5.819 0.810 ( 1.085 4.286 4.286) 6.157 1.552 ( 3.398 -0.288 -0.288) 3.423 1.720 ( 0.464 3.680 3.680) 5.225 1.897 ( 6.568 6.954 6.954) 11.825 2.860 ( 0.041 -10.101 -10.101) 14.285 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.593 3.589 3.589) 5.110 0.824 ( 0.489 3.467 3.467) 4.928 1.524 ( -4.239 -0.519 -0.519) 4.302 1.779 ( 4.142 -2.490 -2.490) 5.436 2.009 ( 4.550 6.698 6.698) 10.509 2.884 ( 1.849 -9.542 -9.542) 13.621 ======================= Grid point 370 (54/84) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.177 3.340 3.340) 4.727 0.831 ( 0.230 3.246 3.246) 4.596 1.451 ( -2.308 -3.603 -3.603) 5.594 1.841 ( 1.687 -4.068 -4.068) 5.995 2.070 ( 1.615 6.432 6.432) 9.239 2.915 ( 0.954 -9.025 -9.025) 12.798 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 1.073 1.073 8.013) 8.155 0.884 ( 4.612 4.612 2.200) 6.883 1.465 ( 2.740 2.740 -1.844) 4.291 1.843 ( 3.676 3.676 11.766) 12.863 1.875 ( 5.830 5.830 7.682) 11.269 2.731 ( -6.705 -6.705 -9.768) 13.614 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.131 0.074 8.329) 8.331 0.943 ( 1.526 6.388 1.045) 6.650 1.522 ( 2.336 -2.253 -3.261) 4.601 1.812 ( -5.045 4.880 10.254) 12.426 2.011 ( 6.807 3.906 8.765) 11.765 2.660 ( -0.520 -9.015 -8.895) 12.675 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.088 -0.631 8.154) 8.179 0.958 ( 0.366 6.771 -0.209) 6.784 1.505 ( -4.868 -2.297 -1.102) 5.494 1.733 ( -1.142 -1.088 3.733) 4.053 2.127 ( 4.680 4.505 7.882) 10.214 2.682 ( 1.931 -10.127 -7.166) 12.555 ======================= Grid point 383 (58/84) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.042 -0.982 8.058) 8.118 0.964 ( 0.257 6.752 -0.629) 6.786 1.398 ( -3.839 -2.130 -1.143) 4.537 1.740 ( 0.644 -5.027 0.300) 5.077 2.190 ( 1.653 4.991 6.933) 8.701 2.714 ( 0.957 -10.851 -6.516) 12.694 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.435 -0.435 8.742) 8.763 1.037 ( 3.016 3.016 1.027) 4.387 1.478 ( -2.121 -2.121 -3.781) 4.826 1.847 ( -2.990 -2.990 13.312) 13.967 2.072 ( 3.993 3.993 7.684) 9.535 2.541 ( -2.959 -2.959 -5.846) 7.189 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.425 -0.640 8.865) 8.899 1.068 ( 0.555 4.138 0.575) 4.215 1.425 ( -3.789 -5.228 -2.006) 6.761 1.741 ( -5.272 1.071 10.052) 11.401 2.173 ( 5.287 0.437 8.088) 9.673 2.515 ( -0.494 -6.287 -2.496) 6.782 ======================= Grid point 396 (61/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.088 -0.760 8.963) 8.996 1.075 ( 0.288 4.254 0.293) 4.273 1.341 ( -3.334 -4.173 0.521) 5.367 1.682 ( -1.093 -0.184 6.774) 6.864 2.254 ( 2.392 1.303 8.397) 8.828 2.507 ( -0.353 -9.618 -1.529) 9.745 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -0.438 -0.438 9.561) 9.582 1.119 ( 1.152 1.152 1.512) 2.222 1.322 ( -4.957 -4.957 -0.503) 7.028 1.744 ( -0.892 -0.892 13.126) 13.187 2.185 ( 1.781 1.781 7.510) 7.921 2.425 ( -3.626 -3.626 3.045) 5.964 ======================= Grid point 409 (63/84) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -0.130 -0.413 10.002) 10.012 1.129 ( 0.284 1.344 1.925) 2.364 1.242 ( -2.594 -5.132 1.854) 6.042 1.724 ( -0.712 3.571 13.785) 14.257 2.245 ( 3.546 -1.700 8.712) 9.558 2.354 ( -3.464 -5.757 5.194) 8.492 ======================= Grid point 422 (64/84) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.119 -0.119 10.695) 10.697 1.140 ( 0.122 0.122 3.583) 3.587 1.164 ( -2.337 -2.337 3.380) 4.728 1.787 ( 2.051 2.051 18.332) 18.560 2.224 ( 0.396 0.396 9.003) 9.021 2.266 ( -3.437 -3.437 8.869) 10.114 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 3.200 3.200 3.200) 5.543 0.920 ( 3.200 3.200 3.200) 5.543 1.439 ( -0.474 -0.474 -0.474) 0.821 2.034 ( 6.930 6.930 6.930) 12.003 2.034 ( 6.930 6.930 6.930) 12.003 2.536 ( -8.394 -8.394 -8.394) 14.539 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.633 3.922 3.922) 5.583 0.972 ( 0.481 3.610 3.610) 5.128 1.451 ( 1.325 -3.599 -3.599) 5.259 2.004 ( -8.148 8.788 8.788) 14.861 2.178 ( 6.379 6.621 6.621) 11.330 2.475 ( 1.989 -8.625 -8.625) 12.359 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.187 3.923 3.923) 5.551 0.963 ( -0.686 3.641 3.641) 5.195 1.456 ( -1.836 -3.759 -3.759) 5.624 1.826 ( -7.424 5.608 5.608) 10.864 2.280 ( 3.887 6.636 6.636) 10.158 2.539 ( 3.247 -6.568 -6.568) 9.840 ======================= Grid point 552 (68/84) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.025 3.963 3.963) 5.605 0.959 ( 0.162 3.318 3.318) 4.695 1.386 ( -3.378 -0.921 -0.921) 3.620 1.748 ( -1.192 1.828 1.828) 2.847 2.331 ( 1.281 6.585 6.585) 9.400 2.584 ( 1.173 -6.232 -6.232) 8.891 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.067 0.067 7.733) 7.734 1.058 ( 2.861 2.861 1.049) 4.180 1.396 ( -1.722 -1.722 -4.256) 4.904 2.087 ( -4.637 -4.637 9.760) 11.759 2.234 ( 3.773 3.773 8.372) 9.928 2.421 ( 2.820 2.820 -5.490) 6.786 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.291 0.074 8.311) 8.316 1.083 ( 0.222 5.033 0.858) 5.110 1.373 ( -1.217 -4.211 -3.151) 5.399 1.934 ( -7.407 4.713 9.114) 12.655 2.342 ( 5.330 -0.541 8.320) 9.895 2.477 ( 1.884 0.917 -0.958) 2.304 ======================= Grid point 565 (71/84) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.045 0.111 8.369) 8.370 1.084 ( 0.083 5.448 0.632) 5.485 1.341 ( -1.448 -3.443 -0.793) 3.818 1.838 ( -2.296 6.996 9.245) 11.820 2.424 ( 2.728 1.906 8.004) 8.668 2.490 ( -0.311 -2.334 0.253) 2.368 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.011 0.011 8.829) 8.829 1.150 ( 1.839 1.839 1.612) 3.059 1.303 ( -2.671 -2.671 -1.349) 4.010 1.991 ( 1.107 1.107 11.474) 11.580 2.347 ( 2.189 2.189 8.634) 9.172 2.502 ( 0.407 0.407 4.540) 4.577 ======================= Grid point 578 (73/84) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.004 0.272 8.961) 8.965 1.166 ( 0.207 2.897 1.752) 3.392 1.269 ( -0.856 -3.415 0.782) 3.606 1.997 ( -0.036 8.377 13.581) 15.956 2.412 ( 3.493 -0.983 7.555) 8.381 2.484 ( -2.003 -0.489 7.804) 8.072 ======================= Grid point 591 (74/84) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.131 0.131 9.253) 9.255 1.202 ( 0.709 0.709 2.604) 2.790 1.221 ( -1.203 -1.203 2.261) 2.830 2.133 ( 4.358 4.358 16.139) 17.276 2.411 ( 0.910 0.910 9.397) 9.485 2.451 ( -2.390 -2.390 9.373) 9.964 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 2.341 2.341 2.341) 4.055 1.078 ( 2.341 2.341 2.341) 4.055 1.326 ( -2.316 -2.316 -2.316) 4.012 2.166 ( -2.292 -2.292 -2.292) 3.969 2.389 ( 5.069 5.069 5.069) 8.779 2.389 ( 5.069 5.069 5.069) 8.779 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.689 3.384 3.384) 4.836 1.104 ( -0.379 3.303 3.303) 4.687 1.310 ( 0.150 -2.922 -2.922) 4.135 2.090 ( -3.755 6.503 6.503) 9.934 2.462 ( 3.066 2.903 2.903) 5.124 2.507 ( 4.629 4.639 4.639) 8.030 ======================= Grid point 734 (77/84) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -0.391 3.344 3.344) 4.746 1.104 ( 0.256 3.645 3.645) 5.161 1.312 ( -0.049 -1.934 -1.934) 2.736 2.040 ( -1.233 10.852 10.852) 15.397 2.500 ( 0.897 1.875 1.875) 2.799 2.568 ( 1.594 5.101 5.101) 7.387 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.291 0.291 6.517) 6.530 1.181 ( 2.157 2.157 1.469) 3.385 1.271 ( -0.705 -0.705 -1.748) 2.013 2.192 ( 4.031 4.031 8.996) 10.650 2.512 ( 2.354 2.354 7.718) 8.405 2.589 ( 3.119 3.119 3.887) 5.879 ======================= Grid point 747 (79/84) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -0.064 0.582 6.552) 6.578 1.197 ( 0.104 3.627 1.286) 3.850 1.275 ( 0.410 -1.647 -0.087) 1.700 2.249 ( 1.575 9.925 11.752) 15.463 2.544 ( 0.789 2.311 5.975) 6.454 2.630 ( 1.024 1.011 6.187) 6.352 ======================= Grid point 760 (80/84) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.196 0.196 6.642) 6.648 1.242 ( 0.849 0.849 1.543) 1.955 1.253 ( -0.275 -0.275 1.118) 1.183 2.410 ( 5.466 5.466 11.776) 14.087 2.579 ( 0.954 0.954 7.391) 7.514 2.617 ( -1.536 -1.536 7.101) 7.426 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 1.819 1.819 1.819) 3.150 1.206 ( 1.819 1.819 1.819) 3.150 1.245 ( -0.223 -0.223 -0.223) 0.386 2.350 ( 6.912 6.912 6.912) 11.973 2.642 ( 3.272 3.272 3.272) 5.667 2.642 ( 3.272 3.272 3.272) 5.667 ======================= Grid point 916 (82/84) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.432 2.369 2.369) 3.378 1.221 ( 0.389 2.155 2.155) 3.072 1.270 ( 1.103 -0.267 -0.267) 1.166 2.456 ( 3.301 9.061 9.061) 13.232 2.645 ( -0.496 4.102 4.102) 5.822 2.713 ( 1.852 2.164 2.164) 3.576 ======================= Grid point 929 (83/84) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.182 0.182 3.849) 3.858 1.264 ( 0.738 0.738 0.756) 1.289 1.268 ( 0.412 0.412 0.405) 0.709 2.599 ( 5.017 5.017 7.491) 10.318 2.696 ( 0.615 0.615 4.442) 4.526 2.722 ( -0.399 -0.399 3.471) 3.517 ======================= Grid point 1098 (84/84) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.592 0.592 0.592) 1.025 1.274 ( 0.477 0.477 0.477) 0.826 1.274 ( 0.477 0.477 0.477) 0.826 2.709 ( 3.628 3.628 3.628) 6.284 2.754 ( 0.670 0.670 0.670) 1.160 2.754 ( 0.670 0.670 0.670) 1.160 =================== 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 3/13182 10.0 36.515 36.515 36.515 -0.000 0.000 0.000 3/13182 20.0 6.891 6.891 6.891 0.000 0.000 0.000 3/13182 30.0 3.545 3.545 3.545 0.000 0.000 0.000 3/13182 40.0 2.445 2.445 2.445 0.000 0.000 0.000 3/13182 50.0 1.893 1.893 1.893 0.000 0.000 0.000 3/13182 60.0 1.553 1.553 1.553 0.000 0.000 0.000 3/13182 70.0 1.321 1.321 1.321 0.000 0.000 0.000 3/13182 80.0 1.150 1.150 1.150 0.000 0.000 0.000 3/13182 90.0 1.020 1.020 1.020 0.000 0.000 0.000 3/13182 100.0 0.916 0.916 0.916 0.000 0.000 0.000 3/13182 110.0 0.832 0.832 0.832 0.000 0.000 0.000 3/13182 120.0 0.762 0.762 0.762 0.000 0.000 0.000 3/13182 130.0 0.703 0.703 0.703 0.000 0.000 0.000 3/13182 140.0 0.652 0.652 0.652 0.000 0.000 0.000 3/13182 150.0 0.608 0.608 0.608 0.000 0.000 0.000 3/13182 160.0 0.570 0.570 0.570 0.000 0.000 0.000 3/13182 170.0 0.536 0.536 0.536 0.000 0.000 0.000 3/13182 180.0 0.507 0.507 0.507 0.000 0.000 0.000 3/13182 190.0 0.480 0.480 0.480 0.000 0.000 0.000 3/13182 200.0 0.456 0.456 0.456 0.000 0.000 0.000 3/13182 210.0 0.434 0.434 0.434 0.000 0.000 0.000 3/13182 220.0 0.414 0.414 0.414 0.000 0.000 0.000 3/13182 230.0 0.396 0.396 0.396 0.000 0.000 0.000 3/13182 240.0 0.380 0.380 0.380 0.000 0.000 0.000 3/13182 250.0 0.364 0.364 0.364 0.000 0.000 0.000 3/13182 260.0 0.350 0.350 0.350 0.000 0.000 0.000 3/13182 270.0 0.337 0.337 0.337 0.000 0.000 0.000 3/13182 280.0 0.325 0.325 0.325 0.000 0.000 0.000 3/13182 290.0 0.314 0.314 0.314 0.000 0.000 0.000 3/13182 300.0 0.304 0.304 0.304 0.000 0.000 0.000 3/13182 310.0 0.294 0.294 0.294 0.000 0.000 0.000 3/13182 320.0 0.285 0.285 0.285 0.000 0.000 0.000 3/13182 330.0 0.276 0.276 0.276 0.000 0.000 0.000 3/13182 340.0 0.268 0.268 0.268 0.000 0.000 0.000 3/13182 350.0 0.260 0.260 0.260 0.000 0.000 0.000 3/13182 360.0 0.253 0.253 0.253 0.000 0.000 0.000 3/13182 370.0 0.246 0.246 0.246 0.000 0.000 0.000 3/13182 380.0 0.240 0.240 0.240 0.000 0.000 0.000 3/13182 390.0 0.234 0.234 0.234 0.000 0.000 0.000 3/13182 400.0 0.228 0.228 0.228 0.000 0.000 0.000 3/13182 410.0 0.222 0.222 0.222 0.000 0.000 0.000 3/13182 420.0 0.217 0.217 0.217 0.000 0.000 0.000 3/13182 430.0 0.212 0.212 0.212 0.000 0.000 0.000 3/13182 440.0 0.207 0.207 0.207 0.000 0.000 0.000 3/13182 450.0 0.202 0.202 0.202 0.000 0.000 0.000 3/13182 460.0 0.198 0.198 0.198 0.000 0.000 0.000 3/13182 470.0 0.194 0.194 0.194 0.000 0.000 0.000 3/13182 480.0 0.190 0.190 0.190 0.000 0.000 0.000 3/13182 490.0 0.186 0.186 0.186 0.000 0.000 0.000 3/13182 500.0 0.182 0.182 0.182 0.000 0.000 0.000 3/13182 510.0 0.179 0.179 0.179 0.000 0.000 0.000 3/13182 520.0 0.175 0.175 0.175 0.000 0.000 0.000 3/13182 530.0 0.172 0.172 0.172 0.000 0.000 0.000 3/13182 540.0 0.169 0.169 0.169 0.000 0.000 0.000 3/13182 550.0 0.166 0.166 0.166 0.000 0.000 0.000 3/13182 560.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13182 570.0 0.160 0.160 0.160 0.000 0.000 0.000 3/13182 580.0 0.157 0.157 0.157 0.000 0.000 0.000 3/13182 590.0 0.154 0.154 0.154 0.000 0.000 0.000 3/13182 600.0 0.152 0.152 0.152 0.000 0.000 0.000 3/13182 610.0 0.149 0.149 0.149 0.000 0.000 0.000 3/13182 620.0 0.147 0.147 0.147 0.000 0.000 0.000 3/13182 630.0 0.145 0.145 0.145 0.000 0.000 0.000 3/13182 640.0 0.142 0.142 0.142 0.000 0.000 0.000 3/13182 650.0 0.140 0.140 0.140 0.000 0.000 0.000 3/13182 660.0 0.138 0.138 0.138 0.000 0.000 0.000 3/13182 670.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13182 680.0 0.134 0.134 0.134 0.000 0.000 0.000 3/13182 690.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13182 700.0 0.130 0.130 0.130 0.000 0.000 0.000 3/13182 710.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13182 720.0 0.126 0.126 0.126 0.000 0.000 0.000 3/13182 730.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13182 740.0 0.123 0.123 0.123 0.000 0.000 0.000 3/13182 750.0 0.121 0.121 0.121 0.000 0.000 0.000 3/13182 760.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13182 770.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13182 780.0 0.117 0.117 0.117 0.000 0.000 0.000 3/13182 790.0 0.115 0.115 0.115 0.000 0.000 0.000 3/13182 800.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13182 810.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13182 820.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13182 830.0 0.110 0.110 0.110 0.000 0.000 0.000 3/13182 840.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13182 850.0 0.107 0.107 0.107 0.000 0.000 0.000 3/13182 860.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13182 870.0 0.105 0.105 0.105 0.000 0.000 0.000 3/13182 880.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13182 890.0 0.102 0.102 0.102 0.000 0.000 0.000 3/13182 900.0 0.101 0.101 0.101 0.000 0.000 0.000 3/13182 910.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13182 920.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13182 930.0 0.098 0.098 0.098 0.000 0.000 0.000 3/13182 940.0 0.097 0.097 0.097 0.000 0.000 0.000 3/13182 950.0 0.096 0.096 0.096 0.000 0.000 0.000 3/13182 960.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13182 970.0 0.094 0.094 0.094 0.000 0.000 0.000 3/13182 980.0 0.093 0.093 0.093 0.000 0.000 0.000 3/13182 990.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13182 1000.0 0.091 0.091 0.091 0.000 0.000 0.000 3/13182 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|