----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:12:34]------------------------- 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 4.146166329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146166329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.146166329999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *2 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.146166329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146166329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.146166329999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 *2 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.584665319999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.584665319999996 0.000000000000000 c 0.000000000000000 0.000000000000000 16.584665319999996 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 1 6 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 7 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 9 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 10 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 1 11 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 1 13 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 1 14 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 15 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 1 16 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 21 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 22 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 23 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 24 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 25 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 26 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 27 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 28 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 29 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 30 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 31 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 33 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 34 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 1 35 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 36 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 1 37 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 1 38 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 39 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 1 40 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 41 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 42 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 1 43 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 44 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 1 45 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 1 46 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 47 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 1 48 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 49 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 50 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 51 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 52 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 53 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 54 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 55 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 56 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 57 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 58 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 59 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 61 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 62 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 63 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 64 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 *65 Au 0.12500000000000 0.12500000000000 0.12500000000000 196.967 > 2 66 Au 0.37500000000000 0.12500000000000 0.12500000000000 196.967 > 2 67 Au 0.62500000000000 0.12500000000000 0.12500000000000 196.967 > 2 68 Au 0.87500000000000 0.12500000000000 0.12500000000000 196.967 > 2 69 Au 0.12500000000000 0.37500000000000 0.12500000000000 196.967 > 2 70 Au 0.37500000000000 0.37500000000000 0.12500000000000 196.967 > 2 71 Au 0.62500000000000 0.37500000000000 0.12500000000000 196.967 > 2 72 Au 0.87500000000000 0.37500000000000 0.12500000000000 196.967 > 2 73 Au 0.12500000000000 0.62500000000000 0.12500000000000 196.967 > 2 74 Au 0.37500000000000 0.62500000000000 0.12500000000000 196.967 > 2 75 Au 0.62500000000000 0.62500000000000 0.12500000000000 196.967 > 2 76 Au 0.87500000000000 0.62500000000000 0.12500000000000 196.967 > 2 77 Au 0.12500000000000 0.87500000000000 0.12500000000000 196.967 > 2 78 Au 0.37500000000000 0.87500000000000 0.12500000000000 196.967 > 2 79 Au 0.62500000000000 0.87500000000000 0.12500000000000 196.967 > 2 80 Au 0.87500000000000 0.87500000000000 0.12500000000000 196.967 > 2 81 Au 0.12500000000000 0.12500000000000 0.37500000000000 196.967 > 2 82 Au 0.37500000000000 0.12500000000000 0.37500000000000 196.967 > 2 83 Au 0.62500000000000 0.12500000000000 0.37500000000000 196.967 > 2 84 Au 0.87500000000000 0.12500000000000 0.37500000000000 196.967 > 2 85 Au 0.12500000000000 0.37500000000000 0.37500000000000 196.967 > 2 86 Au 0.37500000000000 0.37500000000000 0.37500000000000 196.967 > 2 87 Au 0.62500000000000 0.37500000000000 0.37500000000000 196.967 > 2 88 Au 0.87500000000000 0.37500000000000 0.37500000000000 196.967 > 2 89 Au 0.12500000000000 0.62500000000000 0.37500000000000 196.967 > 2 90 Au 0.37500000000000 0.62500000000000 0.37500000000000 196.967 > 2 91 Au 0.62500000000000 0.62500000000000 0.37500000000000 196.967 > 2 92 Au 0.87500000000000 0.62500000000000 0.37500000000000 196.967 > 2 93 Au 0.12500000000000 0.87500000000000 0.37500000000000 196.967 > 2 94 Au 0.37500000000000 0.87500000000000 0.37500000000000 196.967 > 2 95 Au 0.62500000000000 0.87500000000000 0.37500000000000 196.967 > 2 96 Au 0.87500000000000 0.87500000000000 0.37500000000000 196.967 > 2 97 Au 0.12500000000000 0.12500000000000 0.62500000000000 196.967 > 2 98 Au 0.37500000000000 0.12500000000000 0.62500000000000 196.967 > 2 99 Au 0.62500000000000 0.12500000000000 0.62500000000000 196.967 > 2 100 Au 0.87500000000000 0.12500000000000 0.62500000000000 196.967 > 2 101 Au 0.12500000000000 0.37500000000000 0.62500000000000 196.967 > 2 102 Au 0.37500000000000 0.37500000000000 0.62500000000000 196.967 > 2 103 Au 0.62500000000000 0.37500000000000 0.62500000000000 196.967 > 2 104 Au 0.87500000000000 0.37500000000000 0.62500000000000 196.967 > 2 105 Au 0.12500000000000 0.62500000000000 0.62500000000000 196.967 > 2 106 Au 0.37500000000000 0.62500000000000 0.62500000000000 196.967 > 2 107 Au 0.62500000000000 0.62500000000000 0.62500000000000 196.967 > 2 108 Au 0.87500000000000 0.62500000000000 0.62500000000000 196.967 > 2 109 Au 0.12500000000000 0.87500000000000 0.62500000000000 196.967 > 2 110 Au 0.37500000000000 0.87500000000000 0.62500000000000 196.967 > 2 111 Au 0.62500000000000 0.87500000000000 0.62500000000000 196.967 > 2 112 Au 0.87500000000000 0.87500000000000 0.62500000000000 196.967 > 2 113 Au 0.12500000000000 0.12500000000000 0.87500000000000 196.967 > 2 114 Au 0.37500000000000 0.12500000000000 0.87500000000000 196.967 > 2 115 Au 0.62500000000000 0.12500000000000 0.87500000000000 196.967 > 2 116 Au 0.87500000000000 0.12500000000000 0.87500000000000 196.967 > 2 117 Au 0.12500000000000 0.37500000000000 0.87500000000000 196.967 > 2 118 Au 0.37500000000000 0.37500000000000 0.87500000000000 196.967 > 2 119 Au 0.62500000000000 0.37500000000000 0.87500000000000 196.967 > 2 120 Au 0.87500000000000 0.37500000000000 0.87500000000000 196.967 > 2 121 Au 0.12500000000000 0.62500000000000 0.87500000000000 196.967 > 2 122 Au 0.37500000000000 0.62500000000000 0.87500000000000 196.967 > 2 123 Au 0.62500000000000 0.62500000000000 0.87500000000000 196.967 > 2 124 Au 0.87500000000000 0.62500000000000 0.87500000000000 196.967 > 2 125 Au 0.12500000000000 0.87500000000000 0.87500000000000 196.967 > 2 126 Au 0.37500000000000 0.87500000000000 0.87500000000000 196.967 > 2 127 Au 0.62500000000000 0.87500000000000 0.87500000000000 196.967 > 2 128 Au 0.87500000000000 0.87500000000000 0.87500000000000 196.967 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7256130 0.0000000 0.0000000 0.0000000 5.7256130 0.0000000 0.0000000 0.0000000 5.7256130 -------------------------- Born effective charges -------------------------- 1 Cs 1.1281565 0.0000000 0.0000000 0.0000000 1.1281565 0.0000000 0.0000000 0.0000000 1.1281565 2 Au -1.1281565 0.0000000 0.0000000 0.0000000 -1.1281565 0.0000000 0.0000000 0.0000000 -1.1281565 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.025 --------------------------------- 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 2026-01-07 19:12:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.146166329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146166329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.146166329999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.584665319999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.584665319999996 0.000000000000000 c 0.000000000000000 0.000000000000000 16.584665319999996 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 1 6 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 7 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 9 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 10 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 1 11 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 1 13 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 1 14 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 15 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 1 16 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 21 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 22 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 23 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 24 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 25 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 26 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 27 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 28 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 29 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 30 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 31 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 33 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 34 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 1 35 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 36 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 1 37 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 1 38 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 39 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 1 40 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 41 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 42 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 1 43 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 44 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 1 45 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 1 46 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 47 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 1 48 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 49 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 50 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 51 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 52 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 53 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 54 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 55 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 56 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 57 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 58 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 59 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 61 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 62 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 63 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 64 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 65 Au 0.12500000000000 0.12500000000000 0.12500000000000 196.967 > 65 66 Au 0.37500000000000 0.12500000000000 0.12500000000000 196.967 > 65 67 Au 0.62500000000000 0.12500000000000 0.12500000000000 196.967 > 65 68 Au 0.87500000000000 0.12500000000000 0.12500000000000 196.967 > 65 69 Au 0.12500000000000 0.37500000000000 0.12500000000000 196.967 > 65 70 Au 0.37500000000000 0.37500000000000 0.12500000000000 196.967 > 65 71 Au 0.62500000000000 0.37500000000000 0.12500000000000 196.967 > 65 72 Au 0.87500000000000 0.37500000000000 0.12500000000000 196.967 > 65 73 Au 0.12500000000000 0.62500000000000 0.12500000000000 196.967 > 65 74 Au 0.37500000000000 0.62500000000000 0.12500000000000 196.967 > 65 75 Au 0.62500000000000 0.62500000000000 0.12500000000000 196.967 > 65 76 Au 0.87500000000000 0.62500000000000 0.12500000000000 196.967 > 65 77 Au 0.12500000000000 0.87500000000000 0.12500000000000 196.967 > 65 78 Au 0.37500000000000 0.87500000000000 0.12500000000000 196.967 > 65 79 Au 0.62500000000000 0.87500000000000 0.12500000000000 196.967 > 65 80 Au 0.87500000000000 0.87500000000000 0.12500000000000 196.967 > 65 81 Au 0.12500000000000 0.12500000000000 0.37500000000000 196.967 > 65 82 Au 0.37500000000000 0.12500000000000 0.37500000000000 196.967 > 65 83 Au 0.62500000000000 0.12500000000000 0.37500000000000 196.967 > 65 84 Au 0.87500000000000 0.12500000000000 0.37500000000000 196.967 > 65 85 Au 0.12500000000000 0.37500000000000 0.37500000000000 196.967 > 65 86 Au 0.37500000000000 0.37500000000000 0.37500000000000 196.967 > 65 87 Au 0.62500000000000 0.37500000000000 0.37500000000000 196.967 > 65 88 Au 0.87500000000000 0.37500000000000 0.37500000000000 196.967 > 65 89 Au 0.12500000000000 0.62500000000000 0.37500000000000 196.967 > 65 90 Au 0.37500000000000 0.62500000000000 0.37500000000000 196.967 > 65 91 Au 0.62500000000000 0.62500000000000 0.37500000000000 196.967 > 65 92 Au 0.87500000000000 0.62500000000000 0.37500000000000 196.967 > 65 93 Au 0.12500000000000 0.87500000000000 0.37500000000000 196.967 > 65 94 Au 0.37500000000000 0.87500000000000 0.37500000000000 196.967 > 65 95 Au 0.62500000000000 0.87500000000000 0.37500000000000 196.967 > 65 96 Au 0.87500000000000 0.87500000000000 0.37500000000000 196.967 > 65 97 Au 0.12500000000000 0.12500000000000 0.62500000000000 196.967 > 65 98 Au 0.37500000000000 0.12500000000000 0.62500000000000 196.967 > 65 99 Au 0.62500000000000 0.12500000000000 0.62500000000000 196.967 > 65 100 Au 0.87500000000000 0.12500000000000 0.62500000000000 196.967 > 65 101 Au 0.12500000000000 0.37500000000000 0.62500000000000 196.967 > 65 102 Au 0.37500000000000 0.37500000000000 0.62500000000000 196.967 > 65 103 Au 0.62500000000000 0.37500000000000 0.62500000000000 196.967 > 65 104 Au 0.87500000000000 0.37500000000000 0.62500000000000 196.967 > 65 105 Au 0.12500000000000 0.62500000000000 0.62500000000000 196.967 > 65 106 Au 0.37500000000000 0.62500000000000 0.62500000000000 196.967 > 65 107 Au 0.62500000000000 0.62500000000000 0.62500000000000 196.967 > 65 108 Au 0.87500000000000 0.62500000000000 0.62500000000000 196.967 > 65 109 Au 0.12500000000000 0.87500000000000 0.62500000000000 196.967 > 65 110 Au 0.37500000000000 0.87500000000000 0.62500000000000 196.967 > 65 111 Au 0.62500000000000 0.87500000000000 0.62500000000000 196.967 > 65 112 Au 0.87500000000000 0.87500000000000 0.62500000000000 196.967 > 65 113 Au 0.12500000000000 0.12500000000000 0.87500000000000 196.967 > 65 114 Au 0.37500000000000 0.12500000000000 0.87500000000000 196.967 > 65 115 Au 0.62500000000000 0.12500000000000 0.87500000000000 196.967 > 65 116 Au 0.87500000000000 0.12500000000000 0.87500000000000 196.967 > 65 117 Au 0.12500000000000 0.37500000000000 0.87500000000000 196.967 > 65 118 Au 0.37500000000000 0.37500000000000 0.87500000000000 196.967 > 65 119 Au 0.62500000000000 0.37500000000000 0.87500000000000 196.967 > 65 120 Au 0.87500000000000 0.37500000000000 0.87500000000000 196.967 > 65 121 Au 0.12500000000000 0.62500000000000 0.87500000000000 196.967 > 65 122 Au 0.37500000000000 0.62500000000000 0.87500000000000 196.967 > 65 123 Au 0.62500000000000 0.62500000000000 0.87500000000000 196.967 > 65 124 Au 0.87500000000000 0.62500000000000 0.87500000000000 196.967 > 65 125 Au 0.12500000000000 0.87500000000000 0.87500000000000 196.967 > 65 126 Au 0.37500000000000 0.87500000000000 0.87500000000000 196.967 > 65 127 Au 0.62500000000000 0.87500000000000 0.87500000000000 196.967 > 65 128 Au 0.87500000000000 0.87500000000000 0.87500000000000 196.967 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7256130 0.0000000 0.0000000 0.0000000 5.7256130 0.0000000 0.0000000 0.0000000 5.7256130 -------------------------- Born effective charges -------------------------- 1 Cs 1.1281565 0.0000000 0.0000000 0.0000000 1.1281565 0.0000000 0.0000000 0.0000000 1.1281565 2 Au -1.1281565 0.0000000 0.0000000 0.0000000 -1.1281565 0.0000000 0.0000000 0.0000000 -1.1281565 ---------------------------------------------------------------------------- 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: 0.00000003 (zzy) 0.00000003 (zzy) 0.00000003 (zyz) 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 2026-01-07 19:12:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:12:42]------------------------- 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 4.146166329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146166329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.146166329999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.584665319999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.584665319999996 0.000000000000000 c 0.000000000000000 0.000000000000000 16.584665319999996 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 1 6 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 7 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 9 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 10 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 1 11 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 12 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 1 13 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 1 14 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 15 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 1 16 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 21 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 22 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 23 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 24 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 25 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 26 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 27 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 28 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 29 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 30 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 31 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 33 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 34 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 1 35 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 36 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 1 37 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 1 38 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 39 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 1 40 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 41 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 42 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 1 43 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 44 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 1 45 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 1 46 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 47 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 1 48 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 49 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 50 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 51 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 52 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 53 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 54 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 55 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 56 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 57 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 58 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 59 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 60 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 61 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 62 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 63 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 64 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 65 Au 0.12500000000000 0.12500000000000 0.12500000000000 196.967 > 65 66 Au 0.37500000000000 0.12500000000000 0.12500000000000 196.967 > 65 67 Au 0.62500000000000 0.12500000000000 0.12500000000000 196.967 > 65 68 Au 0.87500000000000 0.12500000000000 0.12500000000000 196.967 > 65 69 Au 0.12500000000000 0.37500000000000 0.12500000000000 196.967 > 65 70 Au 0.37500000000000 0.37500000000000 0.12500000000000 196.967 > 65 71 Au 0.62500000000000 0.37500000000000 0.12500000000000 196.967 > 65 72 Au 0.87500000000000 0.37500000000000 0.12500000000000 196.967 > 65 73 Au 0.12500000000000 0.62500000000000 0.12500000000000 196.967 > 65 74 Au 0.37500000000000 0.62500000000000 0.12500000000000 196.967 > 65 75 Au 0.62500000000000 0.62500000000000 0.12500000000000 196.967 > 65 76 Au 0.87500000000000 0.62500000000000 0.12500000000000 196.967 > 65 77 Au 0.12500000000000 0.87500000000000 0.12500000000000 196.967 > 65 78 Au 0.37500000000000 0.87500000000000 0.12500000000000 196.967 > 65 79 Au 0.62500000000000 0.87500000000000 0.12500000000000 196.967 > 65 80 Au 0.87500000000000 0.87500000000000 0.12500000000000 196.967 > 65 81 Au 0.12500000000000 0.12500000000000 0.37500000000000 196.967 > 65 82 Au 0.37500000000000 0.12500000000000 0.37500000000000 196.967 > 65 83 Au 0.62500000000000 0.12500000000000 0.37500000000000 196.967 > 65 84 Au 0.87500000000000 0.12500000000000 0.37500000000000 196.967 > 65 85 Au 0.12500000000000 0.37500000000000 0.37500000000000 196.967 > 65 86 Au 0.37500000000000 0.37500000000000 0.37500000000000 196.967 > 65 87 Au 0.62500000000000 0.37500000000000 0.37500000000000 196.967 > 65 88 Au 0.87500000000000 0.37500000000000 0.37500000000000 196.967 > 65 89 Au 0.12500000000000 0.62500000000000 0.37500000000000 196.967 > 65 90 Au 0.37500000000000 0.62500000000000 0.37500000000000 196.967 > 65 91 Au 0.62500000000000 0.62500000000000 0.37500000000000 196.967 > 65 92 Au 0.87500000000000 0.62500000000000 0.37500000000000 196.967 > 65 93 Au 0.12500000000000 0.87500000000000 0.37500000000000 196.967 > 65 94 Au 0.37500000000000 0.87500000000000 0.37500000000000 196.967 > 65 95 Au 0.62500000000000 0.87500000000000 0.37500000000000 196.967 > 65 96 Au 0.87500000000000 0.87500000000000 0.37500000000000 196.967 > 65 97 Au 0.12500000000000 0.12500000000000 0.62500000000000 196.967 > 65 98 Au 0.37500000000000 0.12500000000000 0.62500000000000 196.967 > 65 99 Au 0.62500000000000 0.12500000000000 0.62500000000000 196.967 > 65 100 Au 0.87500000000000 0.12500000000000 0.62500000000000 196.967 > 65 101 Au 0.12500000000000 0.37500000000000 0.62500000000000 196.967 > 65 102 Au 0.37500000000000 0.37500000000000 0.62500000000000 196.967 > 65 103 Au 0.62500000000000 0.37500000000000 0.62500000000000 196.967 > 65 104 Au 0.87500000000000 0.37500000000000 0.62500000000000 196.967 > 65 105 Au 0.12500000000000 0.62500000000000 0.62500000000000 196.967 > 65 106 Au 0.37500000000000 0.62500000000000 0.62500000000000 196.967 > 65 107 Au 0.62500000000000 0.62500000000000 0.62500000000000 196.967 > 65 108 Au 0.87500000000000 0.62500000000000 0.62500000000000 196.967 > 65 109 Au 0.12500000000000 0.87500000000000 0.62500000000000 196.967 > 65 110 Au 0.37500000000000 0.87500000000000 0.62500000000000 196.967 > 65 111 Au 0.62500000000000 0.87500000000000 0.62500000000000 196.967 > 65 112 Au 0.87500000000000 0.87500000000000 0.62500000000000 196.967 > 65 113 Au 0.12500000000000 0.12500000000000 0.87500000000000 196.967 > 65 114 Au 0.37500000000000 0.12500000000000 0.87500000000000 196.967 > 65 115 Au 0.62500000000000 0.12500000000000 0.87500000000000 196.967 > 65 116 Au 0.87500000000000 0.12500000000000 0.87500000000000 196.967 > 65 117 Au 0.12500000000000 0.37500000000000 0.87500000000000 196.967 > 65 118 Au 0.37500000000000 0.37500000000000 0.87500000000000 196.967 > 65 119 Au 0.62500000000000 0.37500000000000 0.87500000000000 196.967 > 65 120 Au 0.87500000000000 0.37500000000000 0.87500000000000 196.967 > 65 121 Au 0.12500000000000 0.62500000000000 0.87500000000000 196.967 > 65 122 Au 0.37500000000000 0.62500000000000 0.87500000000000 196.967 > 65 123 Au 0.62500000000000 0.62500000000000 0.87500000000000 196.967 > 65 124 Au 0.87500000000000 0.62500000000000 0.87500000000000 196.967 > 65 125 Au 0.12500000000000 0.87500000000000 0.87500000000000 196.967 > 65 126 Au 0.37500000000000 0.87500000000000 0.87500000000000 196.967 > 65 127 Au 0.62500000000000 0.87500000000000 0.87500000000000 196.967 > 65 128 Au 0.87500000000000 0.87500000000000 0.87500000000000 196.967 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7256130 0.0000000 0.0000000 0.0000000 5.7256130 0.0000000 0.0000000 0.0000000 5.7256130 -------------------------- Born effective charges -------------------------- 1 Cs 1.1281565 0.0000000 0.0000000 0.0000000 1.1281565 0.0000000 0.0000000 0.0000000 1.1281565 2 Au -1.1281565 0.0000000 0.0000000 0.0000000 -1.1281565 0.0000000 0.0000000 0.0000000 -1.1281565 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzy) 0.00000003 (zzy) 0.00000003 (zyz) 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: 1.00, Number of G-points: 305, Lambda: 0.25 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: 0.00e+00 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 1.752 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.752 ( 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: 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 11.324 0.000 0.000) 11.324 0.229 ( 11.324 0.000 0.000) 11.324 0.349 ( 16.535 0.000 0.000) 16.535 1.743 ( -0.853 0.000 0.000) 0.853 1.743 ( -0.853 0.000 0.000) 0.853 2.206 ( 1.313 0.000 0.000) 1.313 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 11.062 0.000 0.000) 11.062 0.454 ( 11.062 0.000 0.000) 11.062 0.652 ( 13.393 0.000 0.000) 13.393 1.715 ( -1.979 0.000 0.000) 1.979 1.715 ( -1.979 0.000 0.000) 1.979 2.239 ( 1.816 0.000 0.000) 1.816 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 10.704 0.000 0.000) 10.704 0.673 ( 10.704 0.000 0.000) 10.704 0.882 ( 9.566 0.000 0.000) 9.566 1.661 ( -3.475 0.000 0.000) 3.475 1.661 ( -3.475 0.000 0.000) 3.475 2.272 ( 1.255 0.000 0.000) 1.255 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 10.165 0.000 0.000) 10.165 0.883 ( 10.165 0.000 0.000) 10.165 1.039 ( 6.058 0.000 0.000) 6.058 1.574 ( -5.163 0.000 0.000) 5.163 1.574 ( -5.163 0.000 0.000) 5.163 2.287 ( 0.208 0.000 0.000) 0.208 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 8.937 0.000 0.000) 8.937 1.077 ( 8.937 0.000 0.000) 8.937 1.129 ( 2.991 0.000 0.000) 2.991 1.456 ( -6.389 0.000 0.000) 6.389 1.456 ( -6.389 0.000 0.000) 6.389 2.284 ( -0.326 0.000 0.000) 0.326 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.359 ( -0.000 0.000 0.000) 0.000 1.359 ( -0.000 0.000 0.000) 0.000 2.280 ( 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: 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 4.787 4.787 0.000) 6.770 0.320 ( 7.743 7.743 0.000) 10.950 0.535 ( 12.552 12.552 0.000) 17.752 1.734 ( -0.955 -0.955 0.000) 1.351 1.790 ( 1.692 1.692 0.000) 2.393 2.170 ( -1.258 -1.258 0.000) 1.779 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 9.672 -3.561 0.000) 10.306 0.500 ( 9.689 4.369 0.000) 10.628 0.784 ( 11.609 9.723 0.000) 15.143 1.704 ( -2.100 -1.180 0.000) 2.409 1.778 ( -2.465 5.128 0.000) 5.690 2.180 ( 1.701 -5.165 0.000) 5.438 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 10.095 -6.148 0.000) 11.820 0.699 ( 10.005 2.567 0.000) 10.329 0.989 ( 8.617 7.726 0.000) 11.574 1.648 ( -3.506 -1.335 0.000) 3.752 1.707 ( -4.381 4.246 0.000) 6.101 2.219 ( 1.860 -5.002 0.000) 5.337 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 9.722 -6.990 0.000) 11.975 0.898 ( 9.703 1.462 0.000) 9.813 1.127 ( 5.080 5.577 0.000) 7.544 1.562 ( -5.040 -1.246 0.000) 5.192 1.608 ( -5.289 3.385 0.000) 6.280 2.248 ( 0.975 -3.663 0.000) 3.791 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 8.349 -6.894 0.000) 10.827 1.084 ( 8.567 0.628 0.000) 8.590 1.188 ( 0.749 1.469 0.000) 1.649 1.447 ( -6.142 -0.870 0.000) 6.204 1.506 ( -4.336 5.122 0.000) 6.711 2.259 ( 0.239 -2.333 0.000) 2.345 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 -5.900 0.000) 5.900 1.170 ( 0.000 -3.104 0.000) 3.104 1.203 ( 0.000 0.094 0.000) 0.094 1.354 ( -0.000 -0.461 0.000) 0.461 1.459 ( 0.000 7.933 0.000) 7.933 2.261 ( 0.000 -1.767 0.000) 1.767 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 2.663 2.663 0.000) 3.765 0.618 ( 7.014 7.014 0.000) 9.919 0.980 ( 9.152 9.152 0.000) 12.943 1.668 ( -2.364 -2.364 0.000) 3.343 1.865 ( 1.810 1.810 0.000) 2.560 2.079 ( -3.244 -3.244 0.000) 4.588 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 7.153 -4.034 0.000) 8.212 0.772 ( 8.161 4.533 0.000) 9.335 1.134 ( 5.844 6.009 0.000) 8.382 1.608 ( -3.553 -2.524 0.000) 4.359 1.815 ( -5.297 6.097 0.000) 8.077 2.089 ( 3.036 -7.295 0.000) 7.901 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 518 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 8.827 -7.139 0.000) 11.353 0.939 ( 8.301 2.484 0.000) 8.665 1.203 ( 0.699 1.271 0.000) 1.451 1.525 ( -4.701 -2.329 0.000) 5.246 1.709 ( -4.457 6.505 0.000) 7.885 2.154 ( 2.903 -5.237 0.000) 5.988 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 8.731 -7.985 0.000) 11.832 1.099 ( 7.385 0.737 0.000) 7.422 1.160 ( -4.582 -4.094 0.000) 6.145 1.422 ( -5.420 -1.637 0.000) 5.662 1.649 ( -1.573 8.415 0.000) 8.561 2.199 ( 1.547 -3.371 0.000) 3.709 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 -7.523 0.000) 7.523 1.072 ( 0.000 -6.741 0.000) 6.741 1.200 ( 0.000 -0.518 0.000) 0.518 1.341 ( -0.000 -0.721 0.000) 0.721 1.636 ( 0.000 9.204 0.000) 9.204 2.215 ( 0.000 -2.648 0.000) 2.648 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.720 0.720 0.000) 1.018 0.876 ( 5.668 5.668 0.000) 8.015 1.209 ( 0.980 0.980 0.000) 1.386 1.548 ( -3.483 -3.483 0.000) 4.926 1.933 ( 1.655 1.655 0.000) 2.341 1.956 ( -1.679 -1.679 0.000) 2.374 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 5.503 -5.996 0.000) 8.138 0.994 ( 5.982 2.945 0.000) 6.668 1.167 ( -4.904 -4.738 0.000) 6.819 1.470 ( -4.167 -3.082 0.000) 5.183 1.854 ( -2.932 7.411 0.000) 7.969 2.056 ( 4.922 -4.134 0.000) 6.427 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 7.974 -9.400 0.000) 12.327 1.030 ( -8.109 -8.685 0.000) 11.882 1.110 ( 5.263 0.263 0.000) 5.269 1.384 ( -4.237 -2.067 0.000) 4.714 1.820 ( -0.750 8.159 0.000) 8.194 2.134 ( 2.714 -2.923 0.000) 3.989 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 -9.624 0.000) 9.624 0.897 ( -0.000 -10.634 0.000) 10.634 1.178 ( 0.000 -1.705 0.000) 1.705 1.327 ( 0.000 -0.706 0.000) 0.706 1.814 ( 0.000 8.251 0.000) 8.251 2.162 ( 0.000 -2.498 0.000) 2.498 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -1.977 -1.977 0.000) 2.796 1.024 ( -9.134 -9.134 0.000) 12.917 1.054 ( 2.923 2.923 0.000) 4.134 1.405 ( -3.301 -3.301 0.000) 4.669 1.984 ( 2.144 2.144 0.000) 3.032 2.001 ( 1.688 1.688 0.000) 2.387 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 4.734 -10.094 0.000) 11.149 0.820 ( -10.589 -11.933 0.000) 15.954 1.108 ( 2.254 -0.470 0.000) 2.302 1.344 ( -2.580 -1.795 0.000) 3.143 1.965 ( -0.709 6.060 0.000) 6.102 2.086 ( 3.181 -1.856 0.000) 3.682 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 -11.858 0.000) 11.858 0.649 ( -0.000 -13.879 0.000) 13.879 1.134 ( 0.000 -2.520 0.000) 2.520 1.314 ( 0.000 -0.499 0.000) 0.499 1.959 ( 0.000 5.979 0.000) 5.979 2.118 ( 0.000 -1.790 0.000) 1.790 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( -4.968 -4.968 0.000) 7.025 0.566 ( -12.913 -12.913 0.000) 18.262 1.094 ( -0.717 -0.717 0.000) 1.013 1.316 ( -0.917 -0.917 0.000) 1.297 2.058 ( 1.234 1.234 0.000) 1.745 2.059 ( 1.079 1.079 0.000) 1.526 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 0.000 -13.079 0.000) 13.079 0.350 ( -0.000 -15.489 0.000) 15.489 1.086 ( 0.000 -1.954 0.000) 1.954 1.307 ( 0.000 -0.239 0.000) 0.239 2.050 ( 0.000 3.087 0.000) 3.087 2.091 ( 0.000 -0.914 0.000) 0.914 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.102 ( 0.000 0.000 0.000) 0.000 0.102 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.081 ( 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: 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 4.844 4.844 4.844) 8.390 0.316 ( 4.844 4.844 4.844) 8.390 0.662 ( 10.001 10.001 10.001) 17.322 1.778 ( 0.653 0.653 0.653) 1.131 1.778 ( 0.653 0.653 0.653) 1.131 2.133 ( -2.150 -2.150 -2.150) 3.723 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.17 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 6.740 1.354 1.354) 7.007 0.500 ( 9.882 1.977 1.977) 10.270 0.874 ( 10.235 7.482 7.482) 14.721 1.742 ( -2.420 1.270 1.270) 3.014 1.780 ( -2.376 2.009 2.009) 3.704 2.127 ( 1.489 -4.687 -4.687) 6.794 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.25 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 8.523 -2.128 -2.128) 9.039 0.703 ( 10.151 1.313 1.313) 10.319 1.056 ( 7.615 5.543 5.543) 10.929 1.681 ( -3.757 0.989 0.989) 4.009 1.703 ( -4.808 1.655 1.655) 5.347 2.171 ( 2.413 -4.496 -4.496) 6.801 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.33 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 8.921 -3.906 -3.906) 10.493 0.904 ( 9.694 0.840 0.840) 9.766 1.172 ( 3.796 3.344 3.344) 6.064 1.592 ( -5.065 0.931 0.931) 5.233 1.600 ( -5.089 1.332 1.332) 5.427 2.213 ( 1.629 -3.302 -3.302) 4.945 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.42 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 8.083 -4.622 -4.622) 10.395 1.086 ( 8.096 0.220 0.220) 8.102 1.199 ( -1.280 -0.111 -0.111) 1.290 1.481 ( -5.666 1.296 1.296) 5.955 1.515 ( -2.972 2.975 2.975) 5.151 2.236 ( 0.688 -2.208 -2.208) 3.198 ======================= Grid point 188 (34/84) ======================= q-point: (-0.50 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 -4.748 -4.748) 6.714 1.156 ( 0.000 -2.257 -2.257) 3.191 1.189 ( -0.000 -0.650 -0.650) 0.919 1.403 ( 0.000 2.095 2.095) 2.962 1.487 ( 0.000 4.407 4.407) 6.232 2.242 ( 0.000 -1.763 -1.763) 2.493 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.17 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 2.324 2.324 5.799) 6.666 0.602 ( 7.152 7.152 -1.257) 10.192 1.036 ( 7.865 7.865 4.922) 12.164 1.715 ( -2.636 -2.636 4.249) 5.653 1.850 ( 1.824 1.824 -1.426) 2.947 2.033 ( -2.961 -2.961 -4.277) 5.986 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 5.462 -2.236 3.492) 6.858 0.763 ( 8.505 4.333 -0.804) 9.579 1.168 ( 4.830 4.741 2.896) 7.362 1.648 ( -3.926 -2.618 3.777) 6.044 1.799 ( -5.191 6.017 -1.517) 8.090 2.055 ( 3.619 -6.563 -3.267) 8.176 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 7.417 -5.237 0.505) 9.094 0.935 ( 8.425 2.151 -0.373) 8.704 1.215 ( -0.343 0.184 0.803) 0.893 1.562 ( -4.546 -2.120 3.633) 6.194 1.699 ( -4.129 6.566 -0.943) 7.814 2.128 ( 3.256 -4.718 -2.421) 6.223 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 7.736 -6.517 -1.679) 10.253 1.090 ( 6.196 -0.149 -0.628) 6.230 1.159 ( -4.298 -3.726 -0.837) 5.749 1.468 ( -4.629 -1.427 4.446) 6.575 1.645 ( -1.394 8.155 -0.347) 8.280 2.179 ( 1.733 -3.192 -1.909) 4.103 ======================= Grid point 201 (39/84) ======================= q-point: (-0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 -6.478 -3.128) 7.194 1.067 ( 0.000 -6.392 -0.701) 6.431 1.182 ( -0.000 -0.413 -1.647) 1.698 1.406 ( 0.000 -0.751 5.640) 5.690 1.633 ( 0.000 8.661 -0.111) 8.662 2.196 ( 0.000 -2.615 -1.732) 3.136 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.548 0.548 5.022) 5.081 0.866 ( 5.744 5.744 -1.073) 8.194 1.221 ( 0.109 0.109 0.910) 0.923 1.586 ( -3.459 -3.459 3.748) 6.162 1.921 ( 1.728 1.728 -1.189) 2.717 1.932 ( -1.061 -1.061 -2.201) 2.664 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 4.222 -4.775 3.499) 7.271 0.985 ( 5.774 2.637 -0.990) 6.424 1.168 ( -5.037 -4.809 -0.259) 6.969 1.512 ( -3.854 -2.756 4.139) 6.291 1.844 ( -2.722 7.343 -0.956) 7.890 2.040 ( 4.927 -3.760 -1.547) 6.388 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 6.702 -7.962 1.031) 10.458 1.015 ( -6.577 -7.775 -1.104) 10.243 1.113 ( 3.723 -0.287 -0.309) 3.746 1.434 ( -3.693 -1.868 4.853) 6.379 1.812 ( -0.757 8.030 -0.807) 8.106 2.117 ( 2.683 -2.755 -1.583) 4.159 ======================= Grid point 214 (43/84) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 -8.311 -1.054) 8.377 0.902 ( -0.000 -9.965 0.403) 9.974 1.165 ( -0.000 -1.289 -1.231) 1.782 1.388 ( 0.000 -0.944 5.658) 5.737 1.805 ( 0.000 8.119 -0.824) 8.161 2.144 ( 0.000 -2.399 -1.617) 2.893 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -1.759 -1.759 4.910) 5.504 0.998 ( -5.531 -5.531 -1.602) 7.984 1.071 ( -0.296 -0.296 0.526) 0.672 1.453 ( -3.014 -3.014 4.675) 6.327 1.971 ( 2.158 2.158 -1.211) 3.283 1.991 ( 1.696 1.696 -1.027) 2.609 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 3.681 -8.185 4.075) 9.857 0.823 ( -9.610 -10.896 0.347) 14.533 1.108 ( 2.046 -0.317 -0.141) 2.076 1.397 ( -2.327 -1.667 5.109) 5.856 1.955 ( -0.673 5.998 -1.003) 6.119 2.072 ( 3.096 -1.710 -1.298) 3.767 ======================= Grid point 227 (46/84) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 -9.906 1.912) 10.089 0.674 ( -0.000 -12.487 2.344) 12.705 1.132 ( 0.000 -1.939 -0.270) 1.958 1.371 ( 0.000 -0.670 5.354) 5.396 1.949 ( 0.000 5.959 -0.979) 6.039 2.104 ( 0.000 -1.632 -1.380) 2.137 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.42 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -3.407 -3.407 7.302) 8.748 0.595 ( -11.221 -11.221 2.838) 16.121 1.100 ( -0.438 -0.438 0.427) 0.752 1.371 ( -0.917 -0.917 5.171) 5.331 2.046 ( 1.297 1.297 -1.154) 2.167 2.049 ( 1.086 1.086 -1.012) 1.840 ======================= Grid point 240 (48/84) ======================= q-point: (-0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 -9.186 6.539) 11.276 0.419 ( -0.000 -12.007 6.178) 13.503 1.095 ( 0.000 -1.507 0.749) 1.683 1.361 ( 0.000 -0.313 5.145) 5.155 2.040 ( 0.000 3.094 -0.993) 3.250 2.079 ( 0.000 -0.788 -1.108) 1.360 ======================= Grid point 259 (49/84) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 0.000 11.151) 11.151 0.268 ( 0.000 0.000 11.151) 11.151 1.078 ( 0.000 0.000 1.197) 1.197 1.358 ( 0.000 0.000 5.079) 5.079 2.071 ( 0.000 0.000 -0.986) 0.986 2.071 ( 0.000 0.000 -0.986) 0.986 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 3.941 3.941 3.941) 6.826 0.582 ( 3.941 3.941 3.941) 6.826 1.146 ( 5.310 5.310 5.310) 9.197 1.808 ( 0.324 0.324 0.324) 0.561 1.808 ( 0.324 0.324 0.324) 0.561 1.935 ( -3.827 -3.827 -3.827) 6.629 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 1.707 3.356 3.356) 5.044 0.757 ( 8.899 1.110 1.110) 9.037 1.224 ( 1.950 2.022 2.022) 3.461 1.741 ( -3.886 1.950 1.950) 4.766 1.765 ( -4.917 1.372 1.372) 5.286 1.971 ( 4.935 -4.669 -4.669) 8.243 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 4.222 -0.128 -0.128) 4.226 0.932 ( 8.273 0.361 0.361) 8.289 1.211 ( -3.231 -1.648 -1.648) 3.985 1.654 ( -4.611 2.174 2.174) 5.541 1.687 ( -2.471 2.853 2.853) 4.731 2.066 ( 4.100 -3.504 -3.504) 6.432 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 5.636 -2.926 -2.926) 6.992 1.079 ( 6.027 -0.594 -0.594) 6.086 1.111 ( -5.960 -3.686 -3.686) 7.918 1.563 ( -4.105 2.718 2.718) 5.624 1.661 ( -0.457 3.758 3.758) 5.335 2.129 ( 2.178 -2.782 -2.782) 4.498 ======================= Grid point 370 (54/84) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 -4.267 -4.267) 6.035 1.027 ( 0.000 -3.864 -3.864) 5.464 1.147 ( -0.000 -1.331 -1.331) 1.882 1.515 ( 0.000 3.298 3.298) 4.665 1.658 ( 0.000 3.905 3.905) 5.523 2.151 ( 0.000 -2.533 -2.533) 3.582 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.216 0.216 7.400) 7.406 0.831 ( 5.737 5.737 -2.331) 8.441 1.227 ( -2.080 -2.080 -0.785) 3.044 1.691 ( -3.115 -3.115 6.436) 7.799 1.878 ( 0.446 0.446 -2.874) 2.942 1.885 ( 1.933 1.933 -2.340) 3.598 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 1.325 -1.688 5.199) 5.625 0.956 ( 6.089 1.946 -1.720) 6.620 1.144 ( -5.680 -4.876 -2.303) 7.831 1.628 ( -3.271 -2.165 6.926) 7.959 1.818 ( -2.176 7.136 -1.503) 7.610 1.998 ( 4.957 -2.947 -2.399) 6.246 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 3.573 -4.128 1.654) 5.704 0.994 ( -5.513 -6.895 -1.108) 8.897 1.086 ( 3.317 0.251 -2.203) 3.990 1.562 ( -2.944 -1.330 7.286) 7.970 1.791 ( -0.679 7.398 -1.056) 7.504 2.076 ( 2.633 -2.404 -2.387) 4.290 ======================= Grid point 383 (58/84) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -5.092 -1.000) 5.189 0.909 ( -0.000 -7.550 0.067) 7.550 1.131 ( 0.000 -0.568 -2.069) 2.145 1.528 ( 0.000 -0.735 7.590) 7.625 1.785 ( 0.000 7.345 -0.942) 7.405 2.102 ( 0.000 -2.211 -2.406) 3.267 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -1.363 -1.363 7.320) 7.569 0.968 ( -3.742 -3.742 -1.449) 5.486 1.059 ( -0.580 -0.580 -1.804) 1.981 1.580 ( -2.541 -2.541 7.423) 8.247 1.940 ( 2.116 2.116 -1.710) 3.447 1.960 ( 1.742 1.742 -1.985) 3.164 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 1.416 -4.302 6.180) 7.662 0.836 ( -7.152 -8.413 1.000) 11.087 1.095 ( 2.170 0.510 -1.324) 2.593 1.532 ( -2.002 -1.542 7.737) 8.139 1.927 ( -0.618 5.776 -1.714) 6.057 2.037 ( 2.907 -1.432 -2.108) 3.866 ======================= Grid point 396 (61/84) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 -5.450 3.441) 6.445 0.738 ( -0.000 -9.031 3.872) 9.826 1.119 ( 0.000 -0.602 -1.057) 1.216 1.510 ( 0.000 -0.911 7.862) 7.915 1.921 ( 0.000 5.809 -1.703) 6.053 2.066 ( 0.000 -1.341 -2.206) 2.582 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -1.694 -1.694 9.093) 9.404 0.672 ( -7.483 -7.483 4.523) 11.509 1.104 ( 0.355 0.355 -0.227) 0.551 1.506 ( -0.973 -0.973 7.725) 7.846 2.014 ( 1.368 1.368 -1.941) 2.741 2.019 ( 1.103 1.103 -1.911) 2.467 ======================= Grid point 409 (63/84) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 -4.013 8.285) 9.206 0.569 ( -0.000 -7.040 8.163) 10.780 1.108 ( 0.000 -0.477 0.297) 0.562 1.495 ( 0.000 -0.479 7.665) 7.680 2.011 ( 0.000 3.076 -1.856) 3.592 2.048 ( 0.000 -0.553 -1.984) 2.060 ======================= Grid point 428 (64/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 0.000 10.741) 10.741 0.491 ( 0.000 0.000 10.741) 10.741 1.102 ( 0.000 0.000 0.895) 0.895 1.491 ( 0.000 0.000 7.566) 7.566 2.042 ( 0.000 0.000 -1.883) 1.883 2.042 ( 0.000 0.000 -1.883) 1.883 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 2.519 2.519 2.519) 4.363 0.778 ( 2.519 2.519 2.519) 4.363 1.179 ( -3.968 -3.968 -3.968) 6.873 1.828 ( 0.390 0.390 0.390) 0.676 1.828 ( 0.390 0.390 0.390) 0.676 1.828 ( 0.708 0.708 0.708) 1.226 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -1.800 3.601 3.601) 5.401 0.928 ( 6.916 -0.481 -0.481) 6.949 1.075 ( -6.004 -4.352 -4.352) 8.598 1.755 ( -3.765 2.650 2.650) 5.312 1.802 ( -0.774 2.537 2.537) 3.670 1.949 ( 5.113 -2.326 -2.326) 6.080 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.241 1.090 1.090) 1.560 0.955 ( -5.389 -3.382 -3.382) 7.205 1.046 ( 4.500 -0.906 -0.906) 4.679 1.685 ( -2.907 3.131 3.131) 5.297 1.793 ( -0.189 2.669 2.669) 3.779 2.028 ( 2.663 -2.178 -2.178) 4.072 ======================= Grid point 552 (68/84) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 -0.759 -0.759) 1.073 0.891 ( -0.000 -2.220 -2.220) 3.139 1.094 ( 0.000 -1.167 -1.167) 1.651 1.653 ( 0.000 3.415 3.415) 4.830 1.791 ( 0.000 2.674 2.674) 3.781 2.055 ( 0.000 -2.137 -2.137) 3.022 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -1.025 -1.025 7.750) 7.884 0.938 ( -1.405 -1.405 -1.514) 2.498 1.000 ( -0.262 -0.262 -3.905) 3.923 1.732 ( -2.219 -2.219 7.264) 7.913 1.908 ( 1.906 1.906 -1.332) 3.007 1.912 ( 1.875 1.875 -2.735) 3.810 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -1.303 -0.193 6.020) 6.162 0.862 ( -3.815 -5.281 1.446) 6.673 1.055 ( 3.042 1.342 -2.504) 4.162 1.688 ( -1.894 -1.249 7.311) 7.655 1.890 ( -0.580 5.192 -1.838) 5.538 1.992 ( 2.782 -1.367 -2.212) 3.808 ======================= Grid point 565 (71/84) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -0.682 3.910) 3.969 0.819 ( -0.000 -4.526 3.876) 5.959 1.088 ( 0.000 0.380 -1.894) 1.932 1.667 ( 0.000 -0.725 7.278) 7.314 1.884 ( 0.000 5.116 -1.764) 5.412 2.020 ( 0.000 -1.296 -2.250) 2.597 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.866 -0.866 8.626) 8.712 0.767 ( -3.596 -3.596 4.698) 6.923 1.085 ( 1.330 1.330 -1.738) 2.561 1.662 ( -1.066 -1.066 7.459) 7.610 1.972 ( 1.198 1.198 -2.138) 2.728 1.974 ( 1.128 1.128 -2.537) 2.997 ======================= Grid point 578 (73/84) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 -0.489 7.691) 7.706 0.731 ( -0.000 -3.628 7.743) 8.551 1.099 ( 0.000 0.526 -1.204) 1.314 1.651 ( 0.000 -0.659 7.387) 7.416 1.968 ( 0.000 2.927 -2.402) 3.786 2.002 ( 0.000 -0.519 -2.432) 2.487 ======================= Grid point 597 (74/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.000 0.000 9.175) 9.175 0.692 ( 0.000 0.000 9.175) 9.175 1.105 ( 0.000 0.000 -0.752) 0.752 1.644 ( 0.000 0.000 7.280) 7.280 1.997 ( 0.000 0.000 -2.516) 2.516 1.997 ( 0.000 0.000 -2.516) 2.516 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 1.697 1.697 1.697) 2.939 0.900 ( 1.697 1.697 1.697) 2.939 0.918 ( -2.879 -2.879 -2.879) 4.987 1.854 ( 0.425 0.425 0.425) 0.736 1.854 ( 0.425 0.425 0.425) 0.736 1.895 ( 0.860 0.860 0.860) 1.489 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -3.383 3.257 3.257) 5.715 0.887 ( -0.986 0.441 0.441) 1.167 1.012 ( 4.152 -0.790 -0.790) 4.299 1.800 ( -2.152 2.434 2.434) 4.060 1.870 ( -0.121 1.103 1.103) 1.564 1.952 ( 2.671 -1.632 -1.632) 3.530 ======================= Grid point 734 (77/84) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 3.274 3.274) 4.630 0.876 ( 0.000 1.327 1.327) 1.876 1.056 ( 0.000 -0.823 -0.823) 1.164 1.776 ( -0.000 2.597 2.597) 3.673 1.868 ( 0.000 1.123 1.123) 1.589 1.980 ( 0.000 -1.695 -1.695) 2.397 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.365 -0.365 3.696) 3.732 0.869 ( -0.644 -0.644 6.928) 6.988 1.037 ( 2.116 2.116 -2.875) 4.150 1.794 ( -1.129 -1.129 5.461) 5.690 1.921 ( 1.176 1.176 -2.624) 3.107 1.932 ( 0.645 0.645 -1.724) 1.951 ======================= Grid point 747 (79/84) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.000 1.845 5.938) 6.218 0.871 ( 0.000 -1.220 5.912) 6.037 1.062 ( 0.000 0.914 -2.349) 2.520 1.781 ( 0.000 -0.710 5.366) 5.413 1.919 ( 0.000 2.481 -2.321) 3.398 1.954 ( 0.000 -0.877 -2.295) 2.457 ======================= Grid point 766 (80/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 0.000 6.898) 6.898 0.855 ( 0.000 0.000 6.898) 6.898 1.073 ( 0.000 0.000 -2.259) 2.259 1.772 ( 0.000 0.000 5.332) 5.332 1.945 ( 0.000 0.000 -2.586) 2.586 1.945 ( 0.000 0.000 -2.586) 2.586 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.42 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 1.979 1.979 1.979) 3.427 0.981 ( 0.853 0.853 0.853) 1.478 0.981 ( 0.853 0.853 0.853) 1.478 1.875 ( 0.237 0.237 0.237) 0.411 1.875 ( 0.237 0.237 0.237) 0.411 1.908 ( -0.411 -0.411 -0.411) 0.712 ======================= Grid point 916 (82/84) ======================= q-point: (-0.50 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 3.300 3.300) 4.667 0.956 ( 0.000 2.051 2.051) 2.900 1.022 ( 0.000 -0.805 -0.805) 1.138 1.855 ( 0.000 1.301 1.301) 1.840 1.886 ( 0.000 -0.061 -0.061) 0.086 1.915 ( -0.000 -1.448 -1.448) 2.048 ======================= Grid point 935 (83/84) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 -0.000 3.822) 3.822 0.964 ( 0.000 0.000 3.822) 3.822 1.026 ( 0.000 0.000 -2.066) 2.066 1.854 ( 0.000 0.000 2.735) 2.735 1.900 ( 0.000 0.000 -1.739) 1.739 1.900 ( 0.000 0.000 -1.739) 1.739 ======================= Grid point 1194 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.881 ( 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 5.541 5.541 5.541 -0.000 0.000 0.000 3/10368 20.0 3.143 3.143 3.143 -0.000 0.000 0.000 3/10368 30.0 2.164 2.164 2.164 -0.000 0.000 0.000 3/10368 40.0 1.655 1.655 1.655 -0.000 0.000 0.000 3/10368 50.0 1.340 1.340 1.340 -0.000 0.000 0.000 3/10368 60.0 1.125 1.125 1.125 -0.000 0.000 0.000 3/10368 70.0 0.969 0.969 0.969 -0.000 0.000 0.000 3/10368 80.0 0.850 0.850 0.850 -0.000 0.000 0.000 3/10368 90.0 0.758 0.758 0.758 -0.000 0.000 0.000 3/10368 100.0 0.683 0.683 0.683 -0.000 0.000 0.000 3/10368 110.0 0.622 0.622 0.622 -0.000 0.000 0.000 3/10368 120.0 0.571 0.571 0.571 -0.000 0.000 0.000 3/10368 130.0 0.527 0.527 0.527 -0.000 0.000 0.000 3/10368 140.0 0.490 0.490 0.490 -0.000 0.000 0.000 3/10368 150.0 0.457 0.457 0.457 -0.000 0.000 0.000 3/10368 160.0 0.429 0.429 0.429 -0.000 0.000 0.000 3/10368 170.0 0.404 0.404 0.404 -0.000 0.000 0.000 3/10368 180.0 0.382 0.382 0.382 -0.000 0.000 0.000 3/10368 190.0 0.362 0.362 0.362 -0.000 0.000 0.000 3/10368 200.0 0.344 0.344 0.344 -0.000 0.000 0.000 3/10368 210.0 0.327 0.327 0.327 -0.000 0.000 0.000 3/10368 220.0 0.313 0.313 0.313 -0.000 0.000 0.000 3/10368 230.0 0.299 0.299 0.299 -0.000 0.000 0.000 3/10368 240.0 0.287 0.287 0.287 -0.000 0.000 0.000 3/10368 250.0 0.275 0.275 0.275 -0.000 0.000 0.000 3/10368 260.0 0.265 0.265 0.265 -0.000 0.000 0.000 3/10368 270.0 0.255 0.255 0.255 -0.000 0.000 0.000 3/10368 280.0 0.246 0.246 0.246 -0.000 0.000 0.000 3/10368 290.0 0.237 0.237 0.237 -0.000 0.000 0.000 3/10368 300.0 0.229 0.229 0.229 -0.000 0.000 0.000 3/10368 310.0 0.222 0.222 0.222 -0.000 0.000 0.000 3/10368 320.0 0.215 0.215 0.215 -0.000 0.000 0.000 3/10368 330.0 0.209 0.209 0.209 -0.000 0.000 0.000 3/10368 340.0 0.202 0.202 0.202 -0.000 0.000 0.000 3/10368 350.0 0.197 0.197 0.197 -0.000 0.000 0.000 3/10368 360.0 0.191 0.191 0.191 -0.000 0.000 0.000 3/10368 370.0 0.186 0.186 0.186 -0.000 0.000 0.000 3/10368 380.0 0.181 0.181 0.181 -0.000 0.000 0.000 3/10368 390.0 0.176 0.176 0.176 -0.000 0.000 0.000 3/10368 400.0 0.172 0.172 0.172 -0.000 0.000 0.000 3/10368 410.0 0.168 0.168 0.168 -0.000 0.000 0.000 3/10368 420.0 0.164 0.164 0.164 -0.000 0.000 0.000 3/10368 430.0 0.160 0.160 0.160 -0.000 0.000 0.000 3/10368 440.0 0.156 0.156 0.156 -0.000 0.000 0.000 3/10368 450.0 0.153 0.153 0.153 -0.000 0.000 0.000 3/10368 460.0 0.150 0.150 0.150 -0.000 0.000 0.000 3/10368 470.0 0.146 0.146 0.146 -0.000 0.000 0.000 3/10368 480.0 0.143 0.143 0.143 -0.000 0.000 0.000 3/10368 490.0 0.140 0.140 0.140 -0.000 0.000 0.000 3/10368 500.0 0.138 0.138 0.138 -0.000 0.000 0.000 3/10368 510.0 0.135 0.135 0.135 -0.000 0.000 0.000 3/10368 520.0 0.132 0.132 0.132 -0.000 0.000 0.000 3/10368 530.0 0.130 0.130 0.130 -0.000 0.000 0.000 3/10368 540.0 0.127 0.127 0.127 -0.000 0.000 0.000 3/10368 550.0 0.125 0.125 0.125 -0.000 0.000 0.000 3/10368 560.0 0.123 0.123 0.123 -0.000 0.000 0.000 3/10368 570.0 0.121 0.121 0.121 -0.000 0.000 0.000 3/10368 580.0 0.119 0.119 0.119 -0.000 0.000 0.000 3/10368 590.0 0.117 0.117 0.117 -0.000 0.000 0.000 3/10368 600.0 0.115 0.115 0.115 -0.000 0.000 0.000 3/10368 610.0 0.113 0.113 0.113 -0.000 0.000 0.000 3/10368 620.0 0.111 0.111 0.111 -0.000 0.000 0.000 3/10368 630.0 0.109 0.109 0.109 -0.000 0.000 0.000 3/10368 640.0 0.108 0.108 0.108 -0.000 0.000 0.000 3/10368 650.0 0.106 0.106 0.106 -0.000 0.000 0.000 3/10368 660.0 0.104 0.104 0.104 -0.000 0.000 0.000 3/10368 670.0 0.103 0.103 0.103 -0.000 0.000 0.000 3/10368 680.0 0.101 0.101 0.101 -0.000 0.000 0.000 3/10368 690.0 0.100 0.100 0.100 -0.000 0.000 0.000 3/10368 700.0 0.098 0.098 0.098 -0.000 0.000 0.000 3/10368 710.0 0.097 0.097 0.097 -0.000 0.000 0.000 3/10368 720.0 0.096 0.096 0.096 -0.000 0.000 0.000 3/10368 730.0 0.094 0.094 0.094 -0.000 0.000 0.000 3/10368 740.0 0.093 0.093 0.093 -0.000 0.000 0.000 3/10368 750.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/10368 760.0 0.091 0.091 0.091 -0.000 0.000 0.000 3/10368 770.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/10368 780.0 0.088 0.088 0.088 -0.000 0.000 0.000 3/10368 790.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/10368 800.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/10368 810.0 0.085 0.085 0.085 -0.000 0.000 0.000 3/10368 820.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/10368 830.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/10368 840.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/10368 850.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/10368 860.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/10368 870.0 0.079 0.079 0.079 -0.000 0.000 0.000 3/10368 880.0 0.078 0.078 0.078 -0.000 0.000 0.000 3/10368 890.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/10368 900.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/10368 910.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/10368 920.0 0.075 0.075 0.075 -0.000 0.000 0.000 3/10368 930.0 0.074 0.074 0.074 -0.000 0.000 0.000 3/10368 940.0 0.073 0.073 0.073 -0.000 0.000 0.000 3/10368 950.0 0.072 0.072 0.072 -0.000 0.000 0.000 3/10368 960.0 0.072 0.072 0.072 -0.000 0.000 0.000 3/10368 970.0 0.071 0.071 0.071 -0.000 0.000 0.000 3/10368 980.0 0.070 0.070 0.070 -0.000 0.000 0.000 3/10368 990.0 0.070 0.070 0.070 -0.000 0.000 0.000 3/10368 1000.0 0.069 0.069 0.069 -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 2026-01-07 19:12:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|