----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.243543079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.243543079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.243543079999999 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 *2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.243543079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.243543079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.243543079999999 Atomic positions (fractional): *1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 1 *2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.974172319999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.974172319999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.974172319999997 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 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 2 66 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 2 67 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 2 68 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 2 69 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 2 70 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 2 71 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 2 72 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 2 73 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 2 74 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 2 75 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 2 76 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 2 77 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 2 78 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 2 79 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 2 80 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 2 81 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 2 82 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 2 83 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 2 84 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 2 85 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 2 86 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 87 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 2 88 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 89 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 2 90 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 2 91 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 2 92 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 2 93 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 2 94 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 95 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 2 96 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 97 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 2 98 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 2 99 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 2 100 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 2 101 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 2 102 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 2 103 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 2 104 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 2 105 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 2 106 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 2 107 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 2 108 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 2 109 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 2 110 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 2 111 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 2 112 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 2 113 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 2 114 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 2 115 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 2 116 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 2 117 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 2 118 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 119 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 2 120 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 121 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 2 122 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 2 123 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 2 124 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 2 125 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 2 126 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 127 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 2 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1932029 0.0000000 0.0000000 0.0000000 3.1932029 0.0000000 0.0000000 0.0000000 3.1932029 -------------------------- Born effective charges -------------------------- 1 Br -1.3221638 0.0000000 0.0000000 0.0000000 -1.3221638 0.0000000 0.0000000 0.0000000 -1.3221638 2 Cs 1.3221638 0.0000000 0.0000000 0.0000000 1.3221638 0.0000000 0.0000000 0.0000000 1.3221638 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 80 / 80 - Time: 0.019 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.022 --------------------------------- 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 05:13:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.243543079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.243543079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.243543079999999 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.974172319999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.974172319999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.974172319999997 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 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 65 66 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 65 67 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 65 68 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 65 69 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 65 70 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 65 71 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 65 72 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 65 73 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 65 74 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 65 75 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 65 76 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 65 77 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 65 78 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 65 79 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 65 80 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 65 81 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 65 82 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 65 83 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 65 84 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 65 85 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 65 86 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 65 87 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 65 88 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 65 89 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 65 90 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 65 91 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 65 92 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 65 93 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 65 94 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 65 95 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 65 96 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 65 97 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 65 98 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 65 99 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 65 100 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 65 101 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 65 102 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 65 103 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 65 104 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 65 105 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 65 106 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 65 107 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 65 108 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 65 109 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 65 110 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 65 111 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 65 112 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 65 113 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 65 114 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 65 115 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 65 116 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 65 117 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 65 118 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 65 119 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 65 120 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 65 121 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 65 122 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 65 123 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 65 124 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 65 125 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 65 126 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 65 127 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 65 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1932029 0.0000000 0.0000000 0.0000000 3.1932029 0.0000000 0.0000000 0.0000000 3.1932029 -------------------------- Born effective charges -------------------------- 1 Br -1.3221638 0.0000000 0.0000000 0.0000000 -1.3221638 0.0000000 0.0000000 0.0000000 -1.3221638 2 Cs 1.3221638 0.0000000 0.0000000 0.0000000 1.3221638 0.0000000 0.0000000 0.0000000 1.3221638 ---------------------------------------------------------------------------- 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 05:13:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.243543079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.243543079999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.243543079999999 Atomic positions (fractional): 1 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.974172319999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.974172319999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.974172319999997 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 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 65 66 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 65 67 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 65 68 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 65 69 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 65 70 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 65 71 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 65 72 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 65 73 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 65 74 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 65 75 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 65 76 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 65 77 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 65 78 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 65 79 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 65 80 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 65 81 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 65 82 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 65 83 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 65 84 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 65 85 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 65 86 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 65 87 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 65 88 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 65 89 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 65 90 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 65 91 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 65 92 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 65 93 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 65 94 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 65 95 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 65 96 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 65 97 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 65 98 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 65 99 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 65 100 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 65 101 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 65 102 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 65 103 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 65 104 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 65 105 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 65 106 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 65 107 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 65 108 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 65 109 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 65 110 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 65 111 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 65 112 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 65 113 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 65 114 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 65 115 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 65 116 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 65 117 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 65 118 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 65 119 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 65 120 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 65 121 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 65 122 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 65 123 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 65 124 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 65 125 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 65 126 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 65 127 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 65 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1932029 0.0000000 0.0000000 0.0000000 3.1932029 0.0000000 0.0000000 0.0000000 3.1932029 -------------------------- Born effective charges -------------------------- 1 Br -1.3221638 0.0000000 0.0000000 0.0000000 -1.3221638 0.0000000 0.0000000 0.0000000 -1.3221638 2 Cs 1.3221638 0.0000000 0.0000000 0.0000000 1.3221638 0.0000000 0.0000000 0.0000000 1.3221638 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 ... [ 12 12 12 ] 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: 0.98, Number of G-points: 305, Lambda: 0.18 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 0.00e+00 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 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 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 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 10.224 0.000 0.000) 10.224 0.199 ( 10.224 0.000 0.000) 10.224 0.480 ( 24.182 0.000 0.000) 24.182 2.021 ( -1.045 0.000 0.000) 1.045 2.021 ( -1.045 0.000 0.000) 1.045 3.224 ( -1.339 0.000 0.000) 1.339 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 10.560 0.000 0.000) 10.560 0.403 ( 10.560 0.000 0.000) 10.560 0.944 ( 22.949 0.000 0.000) 22.949 1.991 ( -2.043 0.000 0.000) 2.043 1.991 ( -2.043 0.000 0.000) 2.043 3.182 ( -2.953 0.000 0.000) 2.953 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 10.748 0.000 0.000) 10.748 0.613 ( 10.748 0.000 0.000) 10.748 1.377 ( 20.963 0.000 0.000) 20.963 1.941 ( -3.024 0.000 0.000) 3.024 1.941 ( -3.024 0.000 0.000) 3.024 3.105 ( -4.917 0.000 0.000) 4.917 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 9.876 0.000 0.000) 9.876 0.818 ( 9.876 0.000 0.000) 9.876 1.762 ( 18.066 0.000 0.000) 18.066 1.873 ( -3.749 0.000 0.000) 3.749 1.873 ( -3.749 0.000 0.000) 3.749 2.989 ( -6.881 0.000 0.000) 6.881 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 6.604 0.000 0.000) 6.604 0.985 ( 6.604 0.000 0.000) 6.604 1.802 ( -3.170 0.000 0.000) 3.170 1.802 ( -3.170 0.000 0.000) 3.170 2.073 ( 12.973 0.000 0.000) 12.973 2.844 ( -7.243 0.000 0.000) 7.243 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 ======================= 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 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 7.109 7.109 0.000) 10.054 0.365 ( 9.223 9.223 0.000) 13.043 0.634 ( 15.735 15.735 0.000) 22.253 2.010 ( -1.086 -1.086 0.000) 1.537 2.069 ( 1.794 1.794 0.000) 2.537 3.171 ( -3.382 -3.382 0.000) 4.783 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 9.303 4.122 0.000) 10.175 0.529 ( 8.421 10.122 0.000) 13.167 1.009 ( 20.556 6.882 0.000) 21.678 1.979 ( -2.118 -1.205 0.000) 2.436 2.065 ( -1.798 5.880 0.000) 6.149 3.108 ( -3.341 -6.560 0.000) 7.361 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 9.949 2.300 0.000) 10.211 0.705 ( 9.366 8.172 0.000) 12.430 1.407 ( 19.493 3.160 0.000) 19.747 1.927 ( -3.078 -1.339 0.000) 3.356 2.011 ( -3.518 6.398 0.000) 7.302 3.031 ( -4.576 -7.132 0.000) 8.474 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 9.224 0.894 0.000) 9.267 0.889 ( 9.105 6.551 0.000) 11.217 1.760 ( 15.603 0.102 0.000) 15.604 1.860 ( -3.708 -1.354 0.000) 3.947 1.938 ( -3.199 5.903 0.000) 6.714 2.926 ( -6.090 -6.166 0.000) 8.666 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 6.144 -0.229 0.000) 6.149 1.046 ( 6.313 5.710 0.000) 8.512 1.790 ( -3.045 -1.171 0.000) 3.262 1.835 ( -3.132 2.834 0.000) 4.223 2.065 ( 11.255 -0.384 0.000) 11.261 2.801 ( -6.197 -4.333 0.000) 7.562 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 -0.725 0.000) 0.725 1.113 ( -0.000 5.521 0.000) 5.521 1.757 ( 0.000 -1.009 0.000) 1.009 1.799 ( 0.000 2.749 0.000) 2.749 2.192 ( 0.000 -2.364 0.000) 2.364 2.726 ( 0.000 -2.939 0.000) 2.939 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 6.733 6.733 0.000) 9.521 0.720 ( 8.752 8.752 0.000) 12.377 1.216 ( 13.603 13.603 0.000) 19.237 1.944 ( -2.306 -2.306 0.000) 3.261 2.156 ( 2.415 2.415 0.000) 3.416 2.968 ( -6.901 -6.901 0.000) 9.760 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 7.828 4.065 0.000) 8.820 0.881 ( 8.001 8.853 0.000) 11.933 1.506 ( 15.017 6.968 0.000) 16.555 1.889 ( -3.188 -2.479 0.000) 4.039 2.151 ( -2.584 6.920 0.000) 7.387 2.850 ( -5.098 -10.547 0.000) 11.714 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 518 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 7.387 1.583 0.000) 7.554 1.039 ( 7.926 7.805 0.000) 11.124 1.774 ( 11.147 1.386 0.000) 11.233 1.822 ( -3.562 -2.432 0.000) 4.313 2.079 ( -3.621 7.930 0.000) 8.717 2.761 ( -4.148 -10.112 0.000) 10.930 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 4.864 -0.449 0.000) 4.884 1.181 ( 5.990 7.202 0.000) 9.367 1.758 ( -2.700 -2.076 0.000) 3.406 1.867 ( -1.577 -0.720 0.000) 1.733 2.092 ( 5.033 3.870 0.000) 6.349 2.685 ( -3.403 -6.987 0.000) 7.772 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 -1.325 0.000) 1.325 1.246 ( -0.000 7.304 0.000) 7.304 1.729 ( 0.000 -1.802 0.000) 1.802 1.834 ( 0.000 -0.554 0.000) 0.554 2.158 ( 0.000 0.180 0.000) 0.180 2.646 ( 0.000 -4.870 0.000) 4.870 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 4.955 4.955 0.000) 7.008 1.038 ( 7.221 7.221 0.000) 10.212 1.666 ( 8.635 8.635 0.000) 12.212 1.833 ( -3.213 -3.213 0.000) 4.544 2.250 ( 2.347 2.347 0.000) 3.319 2.652 ( -8.522 -8.522 0.000) 12.052 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 4.716 1.917 0.000) 5.091 1.174 ( 6.769 5.784 0.000) 8.904 1.768 ( -3.260 -2.977 0.000) 4.415 1.808 ( 4.555 1.612 0.000) 4.831 2.230 ( -3.207 7.068 0.000) 7.761 2.554 ( -1.663 -10.259 0.000) 10.393 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 3.041 -0.604 0.000) 3.100 1.303 ( 6.008 4.810 0.000) 7.696 1.712 ( -2.216 -2.480 0.000) 3.326 1.811 ( -3.525 -4.428 0.000) 5.660 2.201 ( 0.657 6.347 0.000) 6.381 2.546 ( 0.086 -6.682 0.000) 6.682 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 -1.649 0.000) 1.649 1.374 ( 0.000 5.257 0.000) 5.257 1.689 ( 0.000 -2.173 0.000) 2.173 1.755 ( 0.000 -6.719 0.000) 6.719 2.216 ( 0.000 4.869 0.000) 4.869 2.547 ( 0.000 -4.922 0.000) 4.922 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 1.788 1.788 0.000) 2.528 1.272 ( 4.591 4.591 0.000) 6.492 1.710 ( -2.773 -2.773 0.000) 3.921 1.806 ( -2.553 -2.553 0.000) 3.610 2.336 ( 1.936 1.936 0.000) 2.738 2.404 ( -2.559 -2.559 0.000) 3.619 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 1.115 -0.597 0.000) 1.264 1.366 ( 5.074 1.940 0.000) 5.432 1.665 ( -1.711 -2.227 0.000) 2.808 1.706 ( -6.801 -6.147 0.000) 9.167 2.318 ( -0.582 5.203 0.000) 5.235 2.441 ( 2.410 -3.692 0.000) 4.409 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 -1.540 0.000) 1.540 1.441 ( 0.000 1.527 0.000) 1.527 1.608 ( -0.000 -7.470 0.000) 7.470 1.647 ( 0.000 -1.968 0.000) 1.968 2.316 ( 0.000 4.733 0.000) 4.733 2.466 ( 0.000 -3.110 0.000) 3.110 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -0.376 -0.376 0.000) 0.532 1.399 ( 1.968 1.968 0.000) 2.783 1.579 ( -6.401 -6.401 0.000) 9.053 1.629 ( -1.322 -1.322 0.000) 1.870 2.396 ( 1.043 1.043 0.000) 1.474 2.400 ( 0.757 0.757 0.000) 1.071 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 -0.941 0.000) 0.941 1.445 ( 0.000 -0.608 0.000) 0.608 1.484 ( -0.000 -4.716 0.000) 4.716 1.615 ( 0.000 -1.175 0.000) 1.175 2.390 ( 0.000 2.649 0.000) 2.649 2.426 ( 0.000 -1.098 0.000) 1.098 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 ======================= 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 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 7.241 7.241 7.241) 12.542 0.420 ( 7.241 7.241 7.241) 12.542 0.746 ( 11.926 11.926 11.926) 20.656 2.057 ( 0.751 0.751 0.751) 1.301 2.057 ( 0.751 0.751 0.751) 1.301 3.119 ( -4.038 -4.038 -4.038) 6.994 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.17 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 8.099 6.594 6.594) 12.351 0.577 ( 7.407 6.887 6.887) 12.237 1.063 ( 18.557 5.796 5.796) 20.286 2.023 ( -2.278 1.586 1.586) 3.197 2.073 ( -1.137 2.424 2.424) 3.612 3.041 ( -3.803 -6.018 -6.018) 9.321 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.25 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 9.103 5.200 5.200) 11.703 0.729 ( 8.225 5.300 5.300) 11.127 1.430 ( 18.227 2.568 2.568) 18.585 1.969 ( -3.125 1.471 1.471) 3.754 2.022 ( -3.718 3.305 3.305) 5.972 2.963 ( -4.305 -6.583 -6.583) 10.256 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.33 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 8.407 3.616 3.616) 9.840 0.902 ( 8.477 3.946 3.946) 10.149 1.757 ( 13.806 -0.033 -0.033) 13.806 1.903 ( -3.543 1.542 1.542) 4.160 1.944 ( -3.137 2.949 2.949) 5.219 2.869 ( -5.345 -5.677 -5.677) 9.645 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.42 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 6.116 2.685 2.685) 7.199 1.045 ( 5.575 2.857 2.857) 6.885 1.815 ( -3.448 0.386 0.386) 3.491 1.838 ( -2.767 1.842 1.842) 3.801 2.055 ( 9.935 -0.676 -0.676) 9.981 2.760 ( -5.257 -3.978 -3.978) 7.700 ======================= Grid point 188 (34/84) ======================= q-point: (-0.50 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.000 2.360 2.360) 3.338 1.109 ( -0.000 2.484 2.484) 3.512 1.773 ( 0.000 0.125 0.125) 0.177 1.808 ( 0.000 2.060 2.060) 2.913 2.167 ( 0.000 -2.266 -2.266) 3.204 2.698 ( 0.000 -2.770 -2.770) 3.917 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.17 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 6.023 6.023 9.238) 12.566 0.754 ( 8.430 8.430 3.377) 12.391 1.245 ( 12.345 12.345 3.148) 17.740 2.004 ( -2.241 -2.241 5.270) 6.149 2.143 ( 2.461 2.461 -1.270) 3.704 2.908 ( -6.727 -6.727 -5.632) 11.056 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 6.867 3.886 8.191) 11.373 0.906 ( 7.406 8.914 2.443) 11.844 1.514 ( 14.159 6.062 0.962) 15.432 1.949 ( -3.248 -2.264 5.453) 6.738 2.142 ( -2.459 6.700 -0.859) 7.189 2.795 ( -4.734 -9.871 -5.402) 12.208 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 6.622 1.649 6.746) 9.596 1.051 ( 7.255 7.972 1.226) 10.849 1.765 ( 9.981 0.913 -0.737) 10.050 1.881 ( -3.244 -2.186 5.506) 6.754 2.070 ( -3.682 7.837 -0.844) 8.700 2.717 ( -3.465 -9.315 -4.398) 10.868 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 4.566 -0.364 5.862) 7.439 1.180 ( 5.452 7.350 -0.015) 9.151 1.793 ( -3.299 -1.801 2.309) 4.412 1.872 ( -1.145 -0.560 1.362) 1.865 2.076 ( 4.439 3.871 -1.425) 6.060 2.654 ( -2.754 -6.404 -3.039) 7.604 ======================= Grid point 201 (39/84) ======================= q-point: (-0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.000 -1.241 5.648) 5.783 1.240 ( -0.000 7.389 -0.591) 7.412 1.752 ( 0.000 -1.818 1.350) 2.265 1.849 ( 0.000 0.150 2.160) 2.165 2.136 ( 0.000 0.429 -2.122) 2.165 2.623 ( 0.000 -4.564 -2.294) 5.109 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 4.474 4.474 7.761) 10.013 1.061 ( 6.958 6.958 2.273) 10.100 1.659 ( 7.975 7.975 -0.698) 11.300 1.894 ( -3.161 -3.161 5.851) 7.363 2.241 ( 2.442 2.442 -0.941) 3.580 2.610 ( -7.846 -7.846 -4.169) 11.853 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 4.154 1.872 6.858) 8.234 1.189 ( 6.263 5.876 1.516) 8.721 1.788 ( 3.514 1.019 -1.560) 3.978 1.832 ( -2.519 -2.651 5.773) 6.834 2.221 ( -3.224 7.136 -0.889) 7.881 2.526 ( -0.994 -9.417 -2.753) 9.862 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 2.761 -0.475 6.099) 6.711 1.307 ( 5.431 5.097 0.425) 7.460 1.750 ( -3.628 -2.548 1.951) 4.844 1.818 ( -1.734 -4.025 2.391) 4.992 2.189 ( 0.374 6.570 -1.160) 6.682 2.527 ( 0.349 -6.119 -1.883) 6.411 ======================= Grid point 214 (43/84) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 -1.501 5.871) 6.060 1.371 ( 0.000 5.480 -0.286) 5.488 1.702 ( 0.000 -3.636 0.217) 3.642 1.793 ( 0.000 -4.542 4.670) 6.514 2.201 ( 0.000 5.260 -1.485) 5.466 2.530 ( 0.000 -4.571 -1.634) 4.854 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 1.601 1.601 6.688) 7.060 1.287 ( 4.462 4.462 1.491) 6.485 1.766 ( -2.990 -2.990 3.129) 5.260 1.795 ( -2.043 -2.043 1.010) 3.061 2.329 ( 1.971 1.971 -0.678) 2.869 2.389 ( -2.129 -2.129 -1.526) 3.376 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.955 -0.491 6.351) 6.441 1.376 ( 4.688 2.208 1.001) 5.278 1.683 ( -5.616 -4.640 -0.452) 7.299 1.742 ( -2.134 -3.087 5.741) 6.859 2.309 ( -0.651 5.324 -0.840) 5.429 2.431 ( 2.445 -3.404 -1.041) 4.319 ======================= Grid point 227 (46/84) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 -1.355 6.196) 6.343 1.444 ( 0.000 1.896 0.306) 1.920 1.600 ( -0.000 -6.134 -0.239) 6.139 1.722 ( 0.000 -2.507 6.635) 7.093 2.306 ( 0.000 4.944 -0.923) 5.030 2.455 ( 0.000 -2.850 -1.026) 3.030 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.42 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.338 -0.338 6.492) 6.510 1.412 ( 1.978 1.978 1.295) 3.083 1.577 ( -5.646 -5.646 -0.035) 7.984 1.700 ( -1.362 -1.362 6.718) 6.988 2.390 ( 1.055 1.055 -0.599) 1.607 2.392 ( 0.861 0.861 -0.818) 1.466 ======================= Grid point 240 (48/84) ======================= q-point: (-0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 -0.802 6.520) 6.569 1.455 ( 0.000 -0.288 1.016) 1.056 1.493 ( -0.000 -4.209 0.905) 4.305 1.687 ( 0.000 -1.153 6.810) 6.907 2.383 ( 0.000 2.736 -0.649) 2.812 2.419 ( 0.000 -0.984 -0.673) 1.192 ======================= Grid point 259 (49/84) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 0.000 6.662) 6.662 1.450 ( -0.000 -0.000 1.349) 1.349 1.450 ( 0.000 0.000 1.349) 1.349 1.675 ( 0.000 0.000 6.892) 6.892 2.410 ( 0.000 0.000 -0.570) 0.570 2.410 ( 0.000 0.000 -0.570) 0.570 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 6.959 6.959 6.959) 12.053 0.846 ( 6.959 6.959 6.959) 12.053 1.354 ( 8.241 8.241 8.241) 14.273 2.107 ( 0.953 0.953 0.953) 1.651 2.107 ( 0.953 0.953 0.953) 1.651 2.774 ( -7.236 -7.236 -7.236) 12.532 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 6.521 6.496 6.496) 11.266 0.975 ( 5.365 6.599 6.599) 10.765 1.553 ( 11.137 3.301 3.301) 12.076 2.055 ( -2.959 2.787 2.787) 4.929 2.137 ( -1.524 2.128 2.128) 3.374 2.654 ( -4.430 -8.346 -8.346) 12.607 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 5.028 5.197 5.197) 8.905 1.092 ( 5.910 5.277 5.277) 9.519 1.750 ( 7.529 -0.615 -0.615) 7.579 1.995 ( -2.992 3.076 3.076) 5.280 2.068 ( -3.977 3.100 3.100) 5.919 2.599 ( -1.654 -7.195 -7.195) 10.309 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 4.420 3.576 3.576) 6.716 1.189 ( 3.689 4.210 4.210) 7.004 1.790 ( -2.745 -2.048 -2.048) 3.990 1.944 ( -2.050 3.426 3.426) 5.260 2.058 ( 2.790 1.226 1.226) 3.285 2.574 ( -1.048 -4.878 -4.878) 6.977 ======================= Grid point 370 (54/84) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.000 2.954 2.954) 4.177 1.227 ( -0.000 3.751 3.751) 5.305 1.746 ( 0.000 -1.864 -1.864) 2.636 1.922 ( 0.000 3.611 3.611) 5.107 2.097 ( 0.000 -0.493 -0.493) 0.698 2.562 ( 0.000 -3.729 -3.729) 5.274 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 4.077 4.077 9.363) 10.996 1.123 ( 6.290 6.290 3.872) 9.702 1.646 ( 5.735 5.735 -0.292) 8.115 2.037 ( -2.631 -2.631 7.939) 8.768 2.214 ( 2.703 2.703 -1.751) 4.205 2.499 ( -6.230 -6.230 -6.721) 11.081 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 3.198 2.105 9.018) 9.797 1.231 ( 4.985 6.152 2.650) 8.350 1.744 ( 2.965 -0.170 -2.725) 4.031 1.979 ( -2.847 -2.257 8.512) 9.255 2.196 ( -3.192 7.205 -1.599) 8.041 2.452 ( 0.779 -7.193 -4.460) 8.499 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 2.231 0.006 8.262) 8.558 1.320 ( 3.900 5.860 0.954) 7.103 1.734 ( -3.187 -3.483 -2.433) 5.312 1.940 ( -1.183 -2.092 8.276) 8.618 2.159 ( -0.240 6.980 -1.772) 7.206 2.477 ( 1.044 -4.669 -3.042) 5.669 ======================= Grid point 383 (58/84) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 -1.092 8.046) 8.120 1.365 ( 0.000 6.128 -0.262) 6.133 1.687 ( 0.000 -3.968 -1.461) 4.228 1.928 ( 0.000 -2.115 8.218) 8.485 2.163 ( 0.000 6.040 -2.183) 6.423 2.487 ( 0.000 -3.650 -2.629) 4.498 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 1.344 1.344 9.273) 9.466 1.329 ( 4.136 4.136 2.663) 6.426 1.727 ( -2.066 -2.066 -3.454) 4.524 1.933 ( -2.207 -2.207 8.974) 9.502 2.310 ( 2.081 2.081 -1.262) 3.202 2.348 ( -0.989 -0.989 -2.519) 2.881 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.586 -0.148 8.926) 8.946 1.405 ( 3.682 2.886 1.872) 5.039 1.659 ( -4.363 -4.075 -1.751) 6.222 1.898 ( -1.309 -1.951 9.216) 9.511 2.287 ( -0.771 5.598 -1.416) 5.825 2.403 ( 2.537 -2.652 -1.717) 4.052 ======================= Grid point 396 (61/84) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 -0.862 8.677) 8.719 1.454 ( 0.000 2.865 0.737) 2.959 1.599 ( -0.000 -4.687 0.013) 4.687 1.885 ( 0.000 -1.904 9.376) 9.568 2.282 ( 0.000 5.448 -1.510) 5.653 2.428 ( 0.000 -2.200 -1.681) 2.769 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.244 -0.244 9.229) 9.236 1.448 ( 1.979 1.979 2.302) 3.624 1.577 ( -4.031 -4.031 0.093) 5.702 1.868 ( -1.078 -1.078 9.672) 9.792 2.370 ( 1.107 1.107 -1.354) 2.070 2.373 ( 1.092 1.092 -1.082) 1.886 ======================= Grid point 409 (63/84) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 -0.437 9.264) 9.274 1.484 ( 0.000 0.508 1.834) 1.903 1.519 ( -0.000 -3.122 1.655) 3.534 1.857 ( 0.000 -0.914 9.819) 9.861 2.365 ( 0.000 2.942 -1.134) 3.153 2.400 ( 0.000 -0.711 -1.169) 1.368 ======================= Grid point 428 (64/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 0.000 9.514) 9.514 1.487 ( 0.000 0.000 2.325) 2.325 1.487 ( 0.000 0.000 2.325) 2.325 1.848 ( 0.000 0.000 9.960) 9.960 2.394 ( 0.000 0.000 -1.028) 1.028 2.394 ( 0.000 0.000 -1.028) 1.028 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 5.129 5.129 5.129) 8.883 1.207 ( 5.129 5.129 5.129) 8.883 1.658 ( 1.571 1.571 1.571) 2.721 2.174 ( 1.286 1.286 1.286) 2.228 2.174 ( 1.286 1.286 1.286) 2.228 2.371 ( -5.113 -5.113 -5.113) 8.855 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 2.310 5.076 5.076) 7.542 1.292 ( 3.988 4.678 4.678) 7.724 1.691 ( 0.941 -2.415 -2.415) 3.543 2.128 ( -2.270 3.447 3.447) 5.377 2.175 ( -2.980 2.297 2.297) 4.408 2.362 ( 2.976 -4.401 -4.401) 6.899 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 1.457 3.807 3.807) 5.578 1.356 ( 2.422 4.101 4.101) 6.285 1.677 ( -1.989 -3.112 -3.112) 4.829 2.090 ( -1.499 3.763 3.763) 5.529 2.139 ( -0.503 2.506 2.506) 3.579 2.415 ( 1.931 -2.970 -2.970) 4.623 ======================= Grid point 552 (68/84) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 2.837 2.837) 4.013 1.381 ( 0.000 3.881 3.881) 5.488 1.649 ( 0.000 -2.378 -2.378) 3.363 2.075 ( 0.000 3.893 3.893) 5.506 2.138 ( 0.000 2.132 2.132) 3.016 2.434 ( 0.000 -2.535 -2.535) 3.585 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 1.588 1.588 7.927) 8.239 1.388 ( 3.733 3.733 3.235) 6.192 1.653 ( -1.597 -1.597 -3.849) 4.463 2.108 ( -1.865 -1.865 8.391) 8.796 2.281 ( 2.273 2.273 -1.629) 3.604 2.296 ( 0.458 0.458 -2.548) 2.629 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.072 0.673 7.836) 7.865 1.447 ( 2.419 3.681 2.399) 5.015 1.620 ( -1.709 -2.484 -2.034) 3.637 2.079 ( -1.076 -1.418 8.700) 8.880 2.257 ( -0.787 5.862 -1.536) 6.111 2.367 ( 2.679 -1.778 -1.780) 3.676 ======================= Grid point 565 (71/84) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 0.131 7.391) 7.392 1.475 ( 0.000 3.903 1.467) 4.170 1.599 ( -0.000 -2.587 -0.086) 2.589 2.068 ( 0.000 -1.320 8.822) 8.921 2.250 ( 0.000 5.918 -1.568) 6.122 2.394 ( 0.000 -1.498 -1.697) 2.264 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -0.093 -0.093 8.513) 8.514 1.499 ( 1.916 1.916 2.762) 3.869 1.580 ( -1.761 -1.761 0.117) 2.493 2.056 ( -0.824 -0.824 9.012) 9.087 2.342 ( 1.332 1.332 -1.410) 2.353 2.349 ( 1.157 1.157 -1.335) 2.112 ======================= Grid point 578 (73/84) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.000 0.178 8.546) 8.548 1.525 ( 0.000 1.376 2.273) 2.657 1.555 ( -0.000 -1.713 1.898) 2.557 2.048 ( 0.000 -0.685 9.114) 9.140 2.341 ( 0.000 3.134 -1.327) 3.403 2.375 ( 0.000 -0.456 -1.335) 1.411 ======================= Grid point 597 (74/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 0.000 8.957) 8.957 1.537 ( 0.000 0.000 2.675) 2.675 1.537 ( 0.000 0.000 2.675) 2.675 2.041 ( 0.000 0.000 9.188) 9.188 2.372 ( 0.000 0.000 -1.262) 1.262 2.372 ( 0.000 0.000 -1.262) 1.262 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 3.236 3.236 3.236) 5.605 1.451 ( 3.236 3.236 3.236) 5.605 1.590 ( -1.983 -1.983 -1.983) 3.435 2.248 ( 1.148 1.148 1.148) 1.988 2.248 ( 1.148 1.148 1.148) 1.988 2.256 ( 0.398 0.398 0.398) 0.689 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.880 3.640 3.640) 5.223 1.499 ( 1.839 3.081 3.081) 4.729 1.586 ( 0.801 -1.212 -1.212) 1.891 2.221 ( -1.048 2.770 2.770) 4.056 2.235 ( -0.468 2.209 2.209) 3.158 2.337 ( 2.899 -1.234 -1.234) 3.383 ======================= Grid point 734 (77/84) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 3.300 3.300) 4.667 1.518 ( 0.000 2.974 2.974) 4.206 1.595 ( 0.000 -0.256 -0.256) 0.362 2.211 ( 0.000 2.875 2.875) 4.066 2.231 ( 0.000 2.270 2.270) 3.210 2.365 ( 0.000 -1.112 -1.112) 1.572 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.133 0.133 5.910) 5.913 1.552 ( 1.772 1.772 2.500) 3.540 1.582 ( 0.616 0.616 0.132) 0.881 2.209 ( -0.674 -0.674 6.371) 6.442 2.318 ( 1.370 1.370 -1.001) 2.181 2.323 ( 1.247 1.247 -1.253) 2.163 ======================= Grid point 747 (79/84) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.000 1.225 5.940) 6.065 1.570 ( 0.000 1.832 2.200) 2.862 1.590 ( -0.000 -0.244 1.608) 1.626 2.202 ( 0.000 -0.610 6.418) 6.447 2.316 ( 0.000 3.199 -1.162) 3.404 2.351 ( 0.000 -0.413 -1.105) 1.180 ======================= Grid point 766 (80/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -0.000 -0.000 6.560) 6.560 1.587 ( 0.000 0.000 2.323) 2.323 1.587 ( 0.000 0.000 2.323) 2.323 2.196 ( 0.000 0.000 6.412) 6.412 2.347 ( 0.000 0.000 -1.172) 1.172 2.347 ( 0.000 0.000 -1.172) 1.172 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.42 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 1.291 1.291 1.291) 2.236 1.592 ( 1.573 1.573 1.573) 2.725 1.592 ( 1.573 1.573 1.573) 2.725 2.302 ( 0.631 0.631 0.631) 1.093 2.302 ( 0.631 0.631 0.631) 1.093 2.304 ( 0.693 0.693 0.693) 1.201 ======================= Grid point 916 (82/84) ======================= q-point: (-0.50 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -0.000 2.727 2.727) 3.856 1.608 ( 0.000 1.537 1.537) 2.174 1.615 ( 0.000 0.908 0.908) 1.284 2.294 ( 0.000 1.375 1.375) 1.945 2.299 ( 0.000 1.132 1.132) 1.601 2.334 ( 0.000 -0.591 -0.591) 0.836 ======================= Grid point 935 (83/84) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.000 -0.000 3.396) 3.396 1.624 ( 0.000 0.000 1.351) 1.351 1.624 ( 0.000 0.000 1.351) 1.351 2.290 ( 0.000 0.000 3.153) 3.153 2.328 ( 0.000 0.000 -0.717) 0.717 2.328 ( 0.000 0.000 -0.717) 0.717 ======================= Grid point 1194 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10368 10.0 42.696 42.696 42.696 -0.000 0.000 0.000 3/10368 20.0 10.657 10.657 10.657 0.000 0.000 0.000 3/10368 30.0 5.707 5.707 5.707 0.000 0.000 0.000 3/10368 40.0 3.979 3.979 3.979 0.000 0.000 0.000 3/10368 50.0 3.089 3.089 3.089 0.000 0.000 0.000 3/10368 60.0 2.538 2.538 2.538 0.000 0.000 0.000 3/10368 70.0 2.158 2.158 2.158 0.000 0.000 0.000 3/10368 80.0 1.880 1.880 1.880 0.000 0.000 0.000 3/10368 90.0 1.666 1.666 1.666 0.000 0.000 0.000 3/10368 100.0 1.496 1.496 1.496 0.000 0.000 0.000 3/10368 110.0 1.358 1.358 1.358 0.000 0.000 0.000 3/10368 120.0 1.244 1.244 1.244 0.000 0.000 0.000 3/10368 130.0 1.147 1.147 1.147 0.000 0.000 0.000 3/10368 140.0 1.065 1.065 1.065 0.000 0.000 0.000 3/10368 150.0 0.993 0.993 0.993 0.000 0.000 0.000 3/10368 160.0 0.931 0.931 0.931 0.000 0.000 0.000 3/10368 170.0 0.876 0.876 0.876 0.000 0.000 0.000 3/10368 180.0 0.827 0.827 0.827 0.000 0.000 0.000 3/10368 190.0 0.783 0.783 0.783 0.000 0.000 0.000 3/10368 200.0 0.744 0.744 0.744 0.000 0.000 0.000 3/10368 210.0 0.708 0.708 0.708 0.000 0.000 0.000 3/10368 220.0 0.676 0.676 0.676 0.000 0.000 0.000 3/10368 230.0 0.647 0.647 0.647 0.000 0.000 0.000 3/10368 240.0 0.620 0.620 0.620 0.000 0.000 0.000 3/10368 250.0 0.595 0.595 0.595 0.000 0.000 0.000 3/10368 260.0 0.572 0.572 0.572 0.000 0.000 0.000 3/10368 270.0 0.551 0.551 0.551 0.000 0.000 0.000 3/10368 280.0 0.531 0.531 0.531 0.000 0.000 0.000 3/10368 290.0 0.513 0.513 0.513 0.000 0.000 0.000 3/10368 300.0 0.496 0.496 0.496 0.000 0.000 0.000 3/10368 310.0 0.480 0.480 0.480 0.000 0.000 0.000 3/10368 320.0 0.465 0.465 0.465 0.000 0.000 0.000 3/10368 330.0 0.451 0.451 0.451 0.000 0.000 0.000 3/10368 340.0 0.437 0.437 0.437 0.000 0.000 0.000 3/10368 350.0 0.425 0.425 0.425 0.000 0.000 0.000 3/10368 360.0 0.413 0.413 0.413 0.000 0.000 0.000 3/10368 370.0 0.402 0.402 0.402 0.000 0.000 0.000 3/10368 380.0 0.391 0.391 0.391 0.000 0.000 0.000 3/10368 390.0 0.381 0.381 0.381 0.000 0.000 0.000 3/10368 400.0 0.372 0.372 0.372 0.000 0.000 0.000 3/10368 410.0 0.363 0.363 0.363 0.000 0.000 0.000 3/10368 420.0 0.354 0.354 0.354 0.000 0.000 0.000 3/10368 430.0 0.346 0.346 0.346 0.000 0.000 0.000 3/10368 440.0 0.338 0.338 0.338 0.000 0.000 0.000 3/10368 450.0 0.330 0.330 0.330 0.000 0.000 0.000 3/10368 460.0 0.323 0.323 0.323 0.000 0.000 0.000 3/10368 470.0 0.316 0.316 0.316 0.000 0.000 0.000 3/10368 480.0 0.310 0.310 0.310 0.000 0.000 0.000 3/10368 490.0 0.303 0.303 0.303 0.000 0.000 0.000 3/10368 500.0 0.297 0.297 0.297 0.000 0.000 0.000 3/10368 510.0 0.291 0.291 0.291 0.000 0.000 0.000 3/10368 520.0 0.286 0.286 0.286 0.000 0.000 0.000 3/10368 530.0 0.280 0.280 0.280 0.000 0.000 0.000 3/10368 540.0 0.275 0.275 0.275 0.000 0.000 0.000 3/10368 550.0 0.270 0.270 0.270 0.000 0.000 0.000 3/10368 560.0 0.265 0.265 0.265 0.000 0.000 0.000 3/10368 570.0 0.261 0.261 0.261 0.000 0.000 0.000 3/10368 580.0 0.256 0.256 0.256 0.000 0.000 0.000 3/10368 590.0 0.252 0.252 0.252 0.000 0.000 0.000 3/10368 600.0 0.248 0.248 0.248 0.000 0.000 0.000 3/10368 610.0 0.244 0.244 0.244 0.000 0.000 0.000 3/10368 620.0 0.240 0.240 0.240 0.000 0.000 0.000 3/10368 630.0 0.236 0.236 0.236 0.000 0.000 0.000 3/10368 640.0 0.232 0.232 0.232 0.000 0.000 0.000 3/10368 650.0 0.229 0.229 0.229 0.000 0.000 0.000 3/10368 660.0 0.225 0.225 0.225 0.000 0.000 0.000 3/10368 670.0 0.222 0.222 0.222 0.000 0.000 0.000 3/10368 680.0 0.219 0.219 0.219 0.000 0.000 0.000 3/10368 690.0 0.215 0.215 0.215 0.000 0.000 0.000 3/10368 700.0 0.212 0.212 0.212 0.000 0.000 0.000 3/10368 710.0 0.209 0.209 0.209 0.000 0.000 0.000 3/10368 720.0 0.206 0.206 0.206 0.000 0.000 0.000 3/10368 730.0 0.204 0.204 0.204 0.000 0.000 0.000 3/10368 740.0 0.201 0.201 0.201 0.000 0.000 0.000 3/10368 750.0 0.198 0.198 0.198 0.000 0.000 0.000 3/10368 760.0 0.196 0.196 0.196 0.000 0.000 0.000 3/10368 770.0 0.193 0.193 0.193 0.000 0.000 0.000 3/10368 780.0 0.191 0.191 0.191 0.000 0.000 0.000 3/10368 790.0 0.188 0.188 0.188 0.000 0.000 0.000 3/10368 800.0 0.186 0.186 0.186 0.000 0.000 0.000 3/10368 810.0 0.184 0.184 0.184 0.000 0.000 0.000 3/10368 820.0 0.181 0.181 0.181 0.000 0.000 0.000 3/10368 830.0 0.179 0.179 0.179 0.000 0.000 0.000 3/10368 840.0 0.177 0.177 0.177 0.000 0.000 0.000 3/10368 850.0 0.175 0.175 0.175 0.000 0.000 0.000 3/10368 860.0 0.173 0.173 0.173 0.000 0.000 0.000 3/10368 870.0 0.171 0.171 0.171 0.000 0.000 0.000 3/10368 880.0 0.169 0.169 0.169 0.000 0.000 0.000 3/10368 890.0 0.167 0.167 0.167 0.000 0.000 0.000 3/10368 900.0 0.165 0.165 0.165 0.000 0.000 0.000 3/10368 910.0 0.163 0.163 0.163 0.000 0.000 0.000 3/10368 920.0 0.162 0.162 0.162 0.000 0.000 0.000 3/10368 930.0 0.160 0.160 0.160 0.000 0.000 0.000 3/10368 940.0 0.158 0.158 0.158 0.000 0.000 0.000 3/10368 950.0 0.156 0.156 0.156 0.000 0.000 0.000 3/10368 960.0 0.155 0.155 0.155 0.000 0.000 0.000 3/10368 970.0 0.153 0.153 0.153 0.000 0.000 0.000 3/10368 980.0 0.152 0.152 0.152 0.000 0.000 0.000 3/10368 990.0 0.150 0.150 0.150 0.000 0.000 0.000 3/10368 1000.0 0.149 0.149 0.149 0.000 0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|