----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:20:19]------------------------- 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 3.753316480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.753316480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.753316480000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 *2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.753316480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.753316480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.753316480000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 *2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.013265920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.013265920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.013265920000000 Atomic positions (fractional): *1 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 1 2 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 1 3 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 1 4 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 1 5 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 1 6 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 1 7 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 1 8 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 1 9 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 1 10 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 1 11 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 1 12 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 1 13 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 1 14 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 1 15 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 1 16 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 1 17 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 1 18 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 1 19 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 1 20 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 1 21 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 1 22 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 1 23 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 1 24 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 1 25 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 1 26 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 1 27 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 1 28 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 1 29 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 1 30 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 1 31 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 1 32 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 1 33 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 1 34 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 1 35 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 1 36 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 1 37 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 1 38 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 1 39 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 1 40 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 1 41 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 1 42 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 1 43 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 1 44 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 1 45 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 1 46 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 1 47 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 1 48 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 1 49 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 1 50 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 1 51 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 1 52 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 1 53 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 1 54 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 1 55 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 1 56 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 1 57 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 1 58 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 1 59 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 1 60 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 1 61 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 1 62 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 1 63 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 1 64 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 1 *65 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 2 66 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 2 67 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 2 68 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 2 69 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 2 70 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 2 71 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 2 72 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 2 73 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 2 74 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 2 75 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 2 76 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 2 77 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 2 78 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 2 79 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 2 80 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 2 81 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 2 82 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 2 83 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 2 84 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 2 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 2 86 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 2 87 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 2 88 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 2 89 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 2 90 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 2 91 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 2 92 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 2 93 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 2 94 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 2 95 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 2 96 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 2 97 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 2 98 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 2 99 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 2 100 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 2 101 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 2 102 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 2 103 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 2 104 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 2 105 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 2 106 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 2 107 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 2 108 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 2 109 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 2 110 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 2 111 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 2 112 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 2 113 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 2 114 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 2 115 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 2 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 2 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 2 118 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 2 119 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 2 120 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 2 121 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 2 122 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 2 123 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 2 124 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 2 125 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 2 126 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 2 127 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 2 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7481657 0.0000000 0.0000000 0.0000000 5.7481657 0.0000000 0.0000000 0.0000000 5.7481657 -------------------------- Born effective charges -------------------------- 1 Cl -2.1256421 0.0000000 0.0000000 0.0000000 -2.1256421 0.0000000 0.0000000 0.0000000 -2.1256421 2 Tl 2.1256421 0.0000000 0.0000000 0.0000000 2.1256421 0.0000000 0.0000000 0.0000000 2.1256421 ---------------------------------------------------------------------------- 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: 0.022 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.026 --------------------------------- 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 05:20:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:24]------------------------- 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 3.753316480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.753316480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.753316480000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.013265920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.013265920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.013265920000000 Atomic positions (fractional): 1 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 1 2 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 1 3 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 1 4 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 1 5 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 1 6 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 1 7 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 1 8 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 1 9 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 1 10 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 1 11 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 1 12 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 1 13 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 1 14 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 1 15 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 1 16 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 1 17 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 1 18 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 1 19 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 1 20 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 1 21 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 1 22 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 1 23 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 1 24 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 1 25 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 1 26 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 1 27 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 1 28 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 1 29 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 1 30 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 1 31 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 1 32 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 1 33 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 1 34 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 1 35 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 1 36 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 1 37 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 1 38 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 1 39 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 1 40 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 1 41 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 1 42 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 1 43 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 1 44 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 1 45 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 1 46 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 1 47 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 1 48 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 1 49 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 1 50 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 1 51 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 1 52 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 1 53 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 1 54 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 1 55 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 1 56 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 1 57 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 1 58 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 1 59 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 1 60 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 1 61 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 1 62 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 1 63 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 1 64 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 1 65 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 65 66 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 65 67 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 65 68 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 65 69 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 65 70 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 65 71 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 65 72 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 65 73 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 65 74 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 65 75 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 65 76 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 65 77 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 65 78 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 65 79 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 65 80 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 65 81 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 65 82 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 65 83 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 65 84 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 65 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 65 86 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 65 87 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 65 88 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 65 89 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 65 90 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 65 91 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 65 92 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 65 93 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 65 94 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 65 95 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 65 96 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 65 97 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 65 98 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 65 99 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 65 100 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 65 101 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 65 102 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 65 103 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 65 104 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 65 105 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 65 106 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 65 107 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 65 108 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 65 109 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 65 110 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 65 111 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 65 112 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 65 113 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 65 114 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 65 115 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 65 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 65 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 65 118 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 65 119 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 65 120 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 65 121 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 65 122 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 65 123 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 65 124 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 65 125 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 65 126 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 65 127 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 65 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7481657 0.0000000 0.0000000 0.0000000 5.7481657 0.0000000 0.0000000 0.0000000 5.7481657 -------------------------- Born effective charges -------------------------- 1 Cl -2.1256421 0.0000000 0.0000000 0.0000000 -2.1256421 0.0000000 0.0000000 0.0000000 -2.1256421 2 Tl 2.1256421 0.0000000 0.0000000 0.0000000 2.1256421 0.0000000 0.0000000 0.0000000 2.1256421 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzz) 0.00000000 (xzz) 0.00000000 (xzz) 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 05:20:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:27]------------------------- 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 3.753316480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.753316480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.753316480000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.013265920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.013265920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.013265920000000 Atomic positions (fractional): 1 Cl 0.12500000000000 0.12500000000000 0.12500000000000 35.453 > 1 2 Cl 0.37500000000000 0.12500000000000 0.12500000000000 35.453 > 1 3 Cl 0.62500000000000 0.12500000000000 0.12500000000000 35.453 > 1 4 Cl 0.87500000000000 0.12500000000000 0.12500000000000 35.453 > 1 5 Cl 0.12500000000000 0.37500000000000 0.12500000000000 35.453 > 1 6 Cl 0.37500000000000 0.37500000000000 0.12500000000000 35.453 > 1 7 Cl 0.62500000000000 0.37500000000000 0.12500000000000 35.453 > 1 8 Cl 0.87500000000000 0.37500000000000 0.12500000000000 35.453 > 1 9 Cl 0.12500000000000 0.62500000000000 0.12500000000000 35.453 > 1 10 Cl 0.37500000000000 0.62500000000000 0.12500000000000 35.453 > 1 11 Cl 0.62500000000000 0.62500000000000 0.12500000000000 35.453 > 1 12 Cl 0.87500000000000 0.62500000000000 0.12500000000000 35.453 > 1 13 Cl 0.12500000000000 0.87500000000000 0.12500000000000 35.453 > 1 14 Cl 0.37500000000000 0.87500000000000 0.12500000000000 35.453 > 1 15 Cl 0.62500000000000 0.87500000000000 0.12500000000000 35.453 > 1 16 Cl 0.87500000000000 0.87500000000000 0.12500000000000 35.453 > 1 17 Cl 0.12500000000000 0.12500000000000 0.37500000000000 35.453 > 1 18 Cl 0.37500000000000 0.12500000000000 0.37500000000000 35.453 > 1 19 Cl 0.62500000000000 0.12500000000000 0.37500000000000 35.453 > 1 20 Cl 0.87500000000000 0.12500000000000 0.37500000000000 35.453 > 1 21 Cl 0.12500000000000 0.37500000000000 0.37500000000000 35.453 > 1 22 Cl 0.37500000000000 0.37500000000000 0.37500000000000 35.453 > 1 23 Cl 0.62500000000000 0.37500000000000 0.37500000000000 35.453 > 1 24 Cl 0.87500000000000 0.37500000000000 0.37500000000000 35.453 > 1 25 Cl 0.12500000000000 0.62500000000000 0.37500000000000 35.453 > 1 26 Cl 0.37500000000000 0.62500000000000 0.37500000000000 35.453 > 1 27 Cl 0.62500000000000 0.62500000000000 0.37500000000000 35.453 > 1 28 Cl 0.87500000000000 0.62500000000000 0.37500000000000 35.453 > 1 29 Cl 0.12500000000000 0.87500000000000 0.37500000000000 35.453 > 1 30 Cl 0.37500000000000 0.87500000000000 0.37500000000000 35.453 > 1 31 Cl 0.62500000000000 0.87500000000000 0.37500000000000 35.453 > 1 32 Cl 0.87500000000000 0.87500000000000 0.37500000000000 35.453 > 1 33 Cl 0.12500000000000 0.12500000000000 0.62500000000000 35.453 > 1 34 Cl 0.37500000000000 0.12500000000000 0.62500000000000 35.453 > 1 35 Cl 0.62500000000000 0.12500000000000 0.62500000000000 35.453 > 1 36 Cl 0.87500000000000 0.12500000000000 0.62500000000000 35.453 > 1 37 Cl 0.12500000000000 0.37500000000000 0.62500000000000 35.453 > 1 38 Cl 0.37500000000000 0.37500000000000 0.62500000000000 35.453 > 1 39 Cl 0.62500000000000 0.37500000000000 0.62500000000000 35.453 > 1 40 Cl 0.87500000000000 0.37500000000000 0.62500000000000 35.453 > 1 41 Cl 0.12500000000000 0.62500000000000 0.62500000000000 35.453 > 1 42 Cl 0.37500000000000 0.62500000000000 0.62500000000000 35.453 > 1 43 Cl 0.62500000000000 0.62500000000000 0.62500000000000 35.453 > 1 44 Cl 0.87500000000000 0.62500000000000 0.62500000000000 35.453 > 1 45 Cl 0.12500000000000 0.87500000000000 0.62500000000000 35.453 > 1 46 Cl 0.37500000000000 0.87500000000000 0.62500000000000 35.453 > 1 47 Cl 0.62500000000000 0.87500000000000 0.62500000000000 35.453 > 1 48 Cl 0.87500000000000 0.87500000000000 0.62500000000000 35.453 > 1 49 Cl 0.12500000000000 0.12500000000000 0.87500000000000 35.453 > 1 50 Cl 0.37500000000000 0.12500000000000 0.87500000000000 35.453 > 1 51 Cl 0.62500000000000 0.12500000000000 0.87500000000000 35.453 > 1 52 Cl 0.87500000000000 0.12500000000000 0.87500000000000 35.453 > 1 53 Cl 0.12500000000000 0.37500000000000 0.87500000000000 35.453 > 1 54 Cl 0.37500000000000 0.37500000000000 0.87500000000000 35.453 > 1 55 Cl 0.62500000000000 0.37500000000000 0.87500000000000 35.453 > 1 56 Cl 0.87500000000000 0.37500000000000 0.87500000000000 35.453 > 1 57 Cl 0.12500000000000 0.62500000000000 0.87500000000000 35.453 > 1 58 Cl 0.37500000000000 0.62500000000000 0.87500000000000 35.453 > 1 59 Cl 0.62500000000000 0.62500000000000 0.87500000000000 35.453 > 1 60 Cl 0.87500000000000 0.62500000000000 0.87500000000000 35.453 > 1 61 Cl 0.12500000000000 0.87500000000000 0.87500000000000 35.453 > 1 62 Cl 0.37500000000000 0.87500000000000 0.87500000000000 35.453 > 1 63 Cl 0.62500000000000 0.87500000000000 0.87500000000000 35.453 > 1 64 Cl 0.87500000000000 0.87500000000000 0.87500000000000 35.453 > 1 65 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 65 66 Tl 0.25000000000000 0.00000000000000 0.00000000000000 204.383 > 65 67 Tl 0.50000000000000 0.00000000000000 0.00000000000000 204.383 > 65 68 Tl 0.75000000000000 0.00000000000000 0.00000000000000 204.383 > 65 69 Tl 0.00000000000000 0.25000000000000 0.00000000000000 204.383 > 65 70 Tl 0.25000000000000 0.25000000000000 0.00000000000000 204.383 > 65 71 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 65 72 Tl 0.75000000000000 0.25000000000000 0.00000000000000 204.383 > 65 73 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 65 74 Tl 0.25000000000000 0.50000000000000 0.00000000000000 204.383 > 65 75 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 65 76 Tl 0.75000000000000 0.50000000000000 0.00000000000000 204.383 > 65 77 Tl 0.00000000000000 0.75000000000000 0.00000000000000 204.383 > 65 78 Tl 0.25000000000000 0.75000000000000 0.00000000000000 204.383 > 65 79 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 65 80 Tl 0.75000000000000 0.75000000000000 0.00000000000000 204.383 > 65 81 Tl 0.00000000000000 0.00000000000000 0.25000000000000 204.383 > 65 82 Tl 0.25000000000000 0.00000000000000 0.25000000000000 204.383 > 65 83 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 65 84 Tl 0.75000000000000 0.00000000000000 0.25000000000000 204.383 > 65 85 Tl 0.00000000000000 0.25000000000000 0.25000000000000 204.383 > 65 86 Tl 0.25000000000000 0.25000000000000 0.25000000000000 204.383 > 65 87 Tl 0.50000000000000 0.25000000000000 0.25000000000000 204.383 > 65 88 Tl 0.75000000000000 0.25000000000000 0.25000000000000 204.383 > 65 89 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 65 90 Tl 0.25000000000000 0.50000000000000 0.25000000000000 204.383 > 65 91 Tl 0.50000000000000 0.50000000000000 0.25000000000000 204.383 > 65 92 Tl 0.75000000000000 0.50000000000000 0.25000000000000 204.383 > 65 93 Tl 0.00000000000000 0.75000000000000 0.25000000000000 204.383 > 65 94 Tl 0.25000000000000 0.75000000000000 0.25000000000000 204.383 > 65 95 Tl 0.50000000000000 0.75000000000000 0.25000000000000 204.383 > 65 96 Tl 0.75000000000000 0.75000000000000 0.25000000000000 204.383 > 65 97 Tl 0.00000000000000 0.00000000000000 0.50000000000000 204.383 > 65 98 Tl 0.25000000000000 0.00000000000000 0.50000000000000 204.383 > 65 99 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 65 100 Tl 0.75000000000000 0.00000000000000 0.50000000000000 204.383 > 65 101 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 65 102 Tl 0.25000000000000 0.25000000000000 0.50000000000000 204.383 > 65 103 Tl 0.50000000000000 0.25000000000000 0.50000000000000 204.383 > 65 104 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 > 65 105 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 65 106 Tl 0.25000000000000 0.50000000000000 0.50000000000000 204.383 > 65 107 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 65 108 Tl 0.75000000000000 0.50000000000000 0.50000000000000 204.383 > 65 109 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 65 110 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 > 65 111 Tl 0.50000000000000 0.75000000000000 0.50000000000000 204.383 > 65 112 Tl 0.75000000000000 0.75000000000000 0.50000000000000 204.383 > 65 113 Tl 0.00000000000000 0.00000000000000 0.75000000000000 204.383 > 65 114 Tl 0.25000000000000 0.00000000000000 0.75000000000000 204.383 > 65 115 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 65 116 Tl 0.75000000000000 0.00000000000000 0.75000000000000 204.383 > 65 117 Tl 0.00000000000000 0.25000000000000 0.75000000000000 204.383 > 65 118 Tl 0.25000000000000 0.25000000000000 0.75000000000000 204.383 > 65 119 Tl 0.50000000000000 0.25000000000000 0.75000000000000 204.383 > 65 120 Tl 0.75000000000000 0.25000000000000 0.75000000000000 204.383 > 65 121 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 65 122 Tl 0.25000000000000 0.50000000000000 0.75000000000000 204.383 > 65 123 Tl 0.50000000000000 0.50000000000000 0.75000000000000 204.383 > 65 124 Tl 0.75000000000000 0.50000000000000 0.75000000000000 204.383 > 65 125 Tl 0.00000000000000 0.75000000000000 0.75000000000000 204.383 > 65 126 Tl 0.25000000000000 0.75000000000000 0.75000000000000 204.383 > 65 127 Tl 0.50000000000000 0.75000000000000 0.75000000000000 204.383 > 65 128 Tl 0.75000000000000 0.75000000000000 0.75000000000000 204.383 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7481657 0.0000000 0.0000000 0.0000000 5.7481657 0.0000000 0.0000000 0.0000000 5.7481657 -------------------------- Born effective charges -------------------------- 1 Cl -2.1256421 0.0000000 0.0000000 0.0000000 -2.1256421 0.0000000 0.0000000 0.0000000 -2.1256421 2 Tl 2.1256421 0.0000000 0.0000000 0.0000000 2.1256421 0.0000000 0.0000000 0.0000000 2.1256421 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzz) 0.00000000 (xzz) 0.00000000 (xzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.11, Number of G-points: 305, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.554 ( 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: 5.83e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 10.195 0.000 0.000) 10.195 0.242 ( 10.195 0.000 0.000) 10.195 0.520 ( 24.783 0.000 0.000) 24.783 1.656 ( 9.532 0.000 0.000) 9.532 1.656 ( 9.532 0.000 0.000) 9.532 4.938 ( 1.944 0.000 0.000) 1.944 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 5.867 0.000 0.000) 5.867 0.406 ( 5.867 0.000 0.000) 5.867 1.005 ( 22.346 0.000 0.000) 22.346 1.915 ( 14.780 0.000 0.000) 14.780 1.915 ( 14.780 0.000 0.000) 14.780 4.990 ( 2.902 0.000 0.000) 2.902 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 2.854 0.000 0.000) 2.854 0.492 ( 2.854 0.000 0.000) 2.854 1.428 ( 18.810 0.000 0.000) 18.810 2.225 ( 14.746 0.000 0.000) 14.746 2.225 ( 14.746 0.000 0.000) 14.746 5.048 ( 2.534 0.000 0.000) 2.534 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 1.145 0.000 0.000) 1.145 0.532 ( 1.145 0.000 0.000) 1.145 1.771 ( 14.451 0.000 0.000) 14.451 2.498 ( 11.539 0.000 0.000) 11.539 2.498 ( 11.539 0.000 0.000) 11.539 5.088 ( 1.350 0.000 0.000) 1.350 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.297 0.000 0.000) 0.297 0.545 ( 0.297 0.000 0.000) 0.297 2.015 ( 9.249 0.000 0.000) 9.249 2.690 ( 7.089 0.000 0.000) 7.089 2.690 ( 7.089 0.000 0.000) 7.089 5.104 ( 0.294 0.000 0.000) 0.294 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.026 0.000 0.000) 0.026 0.548 ( 0.026 0.000 0.000) 0.026 2.144 ( 3.211 0.000 0.000) 3.211 2.786 ( 2.365 0.000 0.000) 2.365 2.786 ( 2.365 0.000 0.000) 2.365 5.105 ( -0.040 0.000 0.000) 0.040 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 5.694 5.694 0.000) 8.052 0.361 ( 7.859 7.859 0.000) 11.115 0.706 ( 15.946 15.946 0.000) 22.551 1.743 ( 8.218 8.218 0.000) 11.622 1.762 ( 8.055 8.055 0.000) 11.391 4.930 ( -0.080 -0.080 0.000) 0.113 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 4.367 1.695 0.000) 4.684 0.508 ( 5.980 7.425 0.000) 9.534 1.075 ( 18.749 7.032 0.000) 20.025 1.962 ( 11.475 3.890 0.000) 12.117 1.968 ( 12.925 5.040 0.000) 13.873 4.939 ( 0.885 -4.347 0.000) 4.437 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 2.301 0.018 0.000) 2.301 0.599 ( 2.989 8.590 0.000) 9.095 1.445 ( 16.926 1.902 0.000) 17.032 2.221 ( 13.336 -0.322 0.000) 13.340 2.242 ( 13.206 1.698 0.000) 13.315 4.961 ( 1.152 -7.982 0.000) 8.064 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.934 -0.670 0.000) 1.149 0.637 ( 0.949 9.040 0.000) 9.089 1.757 ( 13.250 -1.204 0.000) 13.305 2.488 ( 12.191 -0.873 0.000) 12.222 2.489 ( 10.562 -0.762 0.000) 10.589 4.984 ( 0.997 -9.844 0.000) 9.895 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.235 -0.929 0.000) 0.958 0.646 ( 0.039 8.779 0.000) 8.779 1.981 ( 8.427 -3.232 0.000) 9.026 2.666 ( 6.596 -2.196 0.000) 6.952 2.703 ( 8.437 1.140 0.000) 8.514 5.001 ( 0.628 -9.911 0.000) 9.931 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.017 -0.998 0.000) 0.998 0.644 ( -0.083 8.467 0.000) 8.468 2.097 ( 2.892 -4.368 0.000) 5.238 2.757 ( 2.221 -2.817 0.000) 3.587 2.822 ( 3.007 3.074 0.000) 4.300 5.009 ( 0.208 -9.339 0.000) 9.341 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 1.746 1.746 0.000) 2.470 0.655 ( 6.787 6.787 0.000) 9.599 1.276 ( 11.627 11.627 0.000) 16.443 2.059 ( 5.787 5.787 0.000) 8.184 2.109 ( 8.341 8.341 0.000) 11.795 4.838 ( -4.974 -4.974 0.000) 7.034 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.984 -0.182 0.000) 1.001 0.779 ( 4.910 8.207 0.000) 9.564 1.517 ( 11.360 5.108 0.000) 12.456 2.220 ( 10.272 0.716 0.000) 10.297 2.293 ( 9.141 3.122 0.000) 9.660 4.751 ( -3.278 -11.600 0.000) 12.054 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.315 -1.307 0.000) 1.344 0.846 ( 1.639 10.260 0.000) 10.390 1.731 ( 9.312 -1.044 0.000) 9.370 2.469 ( 13.235 -0.740 0.000) 13.255 2.469 ( 7.809 -1.116 0.000) 7.888 4.709 ( -0.816 -16.098 0.000) 16.119 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.007 -1.880 0.000) 1.880 0.857 ( -0.209 10.857 0.000) 10.859 1.890 ( 6.029 -5.383 0.000) 8.082 2.603 ( 5.127 -3.819 0.000) 6.393 2.726 ( 10.981 0.860 0.000) 11.014 4.711 ( 0.697 -17.877 0.000) 17.891 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -0.039 -2.104 0.000) 2.105 0.850 ( -0.282 10.652 0.000) 10.656 1.973 ( 2.045 -7.541 0.000) 7.814 2.675 ( 1.774 -5.074 0.000) 5.375 2.888 ( 4.232 2.669 0.000) 5.003 4.726 ( 0.504 -18.147 0.000) 18.154 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.500 -0.500 0.000) 0.707 0.929 ( 6.423 6.423 0.000) 9.083 1.633 ( 5.347 5.347 0.000) 7.562 2.281 ( 6.021 6.021 0.000) 8.515 2.366 ( 3.929 3.929 0.000) 5.557 4.522 ( -10.011 -10.011 0.000) 14.157 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -0.672 -1.802 0.000) 1.923 1.032 ( 3.288 7.584 0.000) 8.267 1.718 ( 3.055 -0.453 0.000) 3.089 2.447 ( 3.831 -0.940 0.000) 3.945 2.474 ( 12.158 1.807 0.000) 12.291 4.361 ( -5.483 -16.950 0.000) 17.815 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.557 -2.766 0.000) 2.822 1.063 ( 0.097 8.788 0.000) 8.788 1.768 ( 1.909 -6.391 0.000) 6.670 2.517 ( 2.778 -4.477 0.000) 5.269 2.733 ( 11.809 -0.171 0.000) 11.811 4.292 ( -1.682 -22.356 0.000) 22.419 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.213 -3.282 0.000) 3.289 1.055 ( -0.425 8.993 0.000) 9.003 1.795 ( 0.710 -9.664 0.000) 9.690 2.556 ( 1.013 -6.283 0.000) 6.364 2.912 ( 4.824 -0.534 0.000) 4.853 4.276 ( -0.211 -25.382 0.000) 25.383 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -1.954 -1.954 0.000) 2.763 1.151 ( 4.063 4.063 0.000) 5.746 1.695 ( -2.160 -2.160 0.000) 3.054 2.433 ( -0.475 -0.475 0.000) 0.672 2.560 ( 6.599 6.599 0.000) 9.332 4.046 ( -13.279 -13.279 0.000) 18.779 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -1.559 -3.313 0.000) 3.662 1.201 ( 0.936 4.405 0.000) 4.503 1.635 ( -3.106 -6.403 0.000) 7.117 2.427 ( -0.097 -4.075 0.000) 4.076 2.724 ( 8.528 -0.411 0.000) 8.538 3.827 ( -8.149 -22.186 0.000) 23.635 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -0.602 -4.259 0.000) 4.302 1.203 ( -0.249 5.124 0.000) 5.130 1.588 ( -1.260 -10.256 0.000) 10.333 2.427 ( 0.014 -6.107 0.000) 6.107 2.865 ( 4.087 -3.900 0.000) 5.650 3.712 ( -2.951 -28.705 0.000) 28.856 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -3.022 -3.022 0.000) 4.273 1.247 ( 0.594 0.594 0.000) 0.841 1.507 ( -6.178 -6.178 0.000) 8.736 2.356 ( -2.799 -2.799 0.000) 3.959 2.729 ( 1.165 1.165 0.000) 1.647 3.416 ( -17.106 -17.106 0.000) 24.191 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -1.316 -4.400 0.000) 4.592 1.254 ( 0.542 -0.220 0.000) 0.585 1.393 ( -4.002 -8.193 0.000) 9.118 2.316 ( -0.991 -4.460 0.000) 4.568 2.770 ( 2.129 -4.709 0.000) 5.168 3.154 ( -7.565 -24.025 0.000) 25.188 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( -2.263 -2.263 0.000) 3.200 1.225 ( -0.931 -0.931 0.000) 1.316 1.263 ( -4.413 -4.413 0.000) 6.241 2.252 ( -1.639 -1.639 0.000) 2.318 2.701 ( -1.273 -1.273 0.000) 1.801 2.794 ( -10.068 -10.068 0.000) 14.238 ======================= Grid point 183 (29/84) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 5.751 5.751 5.751) 9.961 0.418 ( 5.751 5.751 5.751) 9.961 0.834 ( 11.744 11.744 11.744) 20.341 1.834 ( 7.100 7.100 7.100) 12.298 1.834 ( 7.100 7.100 7.100) 12.298 4.908 ( -1.484 -1.484 -1.484) 2.570 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 4.045 4.618 4.618) 7.682 0.545 ( 5.157 5.015 5.015) 8.770 1.133 ( 16.162 5.684 5.684) 18.051 2.006 ( 9.308 4.468 4.468) 11.250 2.034 ( 12.033 5.373 5.373) 14.231 4.883 ( -0.885 -4.940 -4.940) 7.042 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 2.174 3.801 3.801) 5.798 0.624 ( 2.599 5.040 5.040) 7.587 1.461 ( 15.340 1.719 1.719) 15.531 2.210 ( 10.389 0.622 0.622) 10.426 2.304 ( 13.804 4.158 4.158) 15.004 4.873 ( -0.062 -8.115 -8.115) 11.476 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.851 3.382 3.382) 4.859 0.655 ( 0.640 4.994 4.994) 7.092 1.745 ( 12.058 -1.018 -1.018) 12.144 2.418 ( 9.536 -2.506 -2.506) 10.174 2.577 ( 12.292 4.162 4.162) 13.628 4.880 ( 0.693 -9.750 -9.750) 13.805 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.207 3.176 3.176) 4.496 0.658 ( -0.239 4.684 4.684) 6.628 1.947 ( 7.537 -3.091 -3.091) 8.713 2.587 ( 6.647 -4.195 -4.195) 8.910 2.792 ( 8.352 4.905 4.905) 10.857 4.898 ( 0.931 -9.792 -9.792) 13.880 ======================= Grid point 188 (34/84) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.016 3.106 3.106) 4.393 0.652 ( -0.200 4.386 4.386) 6.207 2.051 ( 2.543 -4.329 -4.329) 6.629 2.681 ( 2.376 -4.822 -4.822) 7.221 2.909 ( 2.948 5.559 5.559) 8.397 4.913 ( 0.429 -9.275 -9.275) 13.124 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.980 1.980 8.387) 8.842 0.684 ( 6.547 6.547 2.491) 9.588 1.301 ( 10.120 10.120 2.461) 14.521 2.124 ( 6.371 6.371 6.334) 11.013 2.176 ( 8.814 8.814 5.838) 13.765 4.765 ( -5.954 -5.954 -6.678) 10.747 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.921 0.188 8.795) 8.845 0.794 ( 3.960 8.650 1.331) 9.606 1.521 ( 10.757 4.011 0.330) 11.485 2.258 ( 6.754 4.192 4.664) 9.216 2.392 ( 11.882 4.170 8.092) 14.968 4.660 ( -3.979 -11.806 -8.543) 15.106 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.141 -0.926 8.726) 8.776 0.845 ( 1.173 10.256 0.032) 10.323 1.722 ( 8.556 -1.106 -0.895) 8.674 2.396 ( 6.431 0.626 -0.364) 6.472 2.646 ( 12.393 2.290 10.097) 16.149 4.610 ( -0.897 -15.796 -9.425) 18.416 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -0.179 -1.519 8.510) 8.647 0.851 ( -0.317 10.720 -0.473) 10.735 1.863 ( 5.080 -4.974 -2.524) 7.545 2.511 ( 4.585 -3.071 -4.572) 7.166 2.877 ( 9.516 3.036 9.972) 14.114 4.615 ( 1.012 -17.353 -9.190) 19.662 ======================= Grid point 201 (39/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.115 -1.763 8.339) 8.524 0.843 ( -0.304 10.597 -0.600) 10.618 1.931 ( 1.620 -7.171 -3.926) 8.334 2.577 ( 1.658 -5.278 -6.481) 8.521 3.015 ( 3.574 4.251 9.086) 10.649 4.635 ( 0.695 -17.591 -8.666) 19.622 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.407 -0.407 9.346) 9.364 0.947 ( 6.051 6.051 1.470) 8.683 1.614 ( 4.732 4.732 -1.664) 6.896 2.378 ( 6.546 6.546 9.099) 12.980 2.478 ( 5.062 5.062 10.066) 12.352 4.428 ( -9.967 -9.967 -8.900) 16.670 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.732 -1.453 9.401) 9.540 1.035 ( 2.514 7.842 0.267) 8.239 1.700 ( 3.397 -1.141 -1.783) 4.003 2.455 ( 1.359 5.273 4.803) 7.261 2.660 ( 11.866 -1.038 13.206) 17.784 4.273 ( -4.995 -16.052 -8.420) 18.802 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.652 -2.184 9.278) 9.554 1.057 ( -0.044 8.873 -0.567) 8.891 1.749 ( 1.437 -5.972 -1.727) 6.381 2.469 ( 0.323 -0.923 -1.478) 1.772 2.904 ( 10.813 -0.556 13.044) 16.952 4.215 ( -1.137 -20.833 -7.281) 22.098 ======================= Grid point 214 (43/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -0.259 -2.551 9.180) 9.531 1.049 ( -0.378 9.088 -0.588) 9.115 1.765 ( 0.267 -8.831 -2.689) 9.235 2.474 ( 0.159 -4.457 -5.199) 6.850 3.066 ( 4.312 0.441 11.939) 12.701 4.207 ( 0.002 -23.700 -6.473) 24.568 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -1.618 -1.618 9.903) 10.164 1.156 ( 3.895 3.895 0.398) 5.523 1.670 ( -1.885 -1.885 -2.315) 3.530 2.558 ( -0.966 -0.966 11.380) 11.462 2.656 ( 6.233 6.233 9.030) 12.618 3.985 ( -11.641 -11.641 -5.839) 17.467 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -1.269 -2.398 10.331) 10.681 1.200 ( 0.673 4.824 -0.100) 4.872 1.623 ( -2.582 -6.203 -1.233) 6.831 2.472 ( -4.555 0.833 4.881) 6.728 2.857 ( 10.457 -3.426 11.712) 16.071 3.797 ( -6.975 -19.139 -2.736) 20.554 ======================= Grid point 227 (46/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -0.477 -2.870 10.641) 11.032 1.201 ( -0.188 5.425 -0.236) 5.434 1.577 ( -1.424 -9.208 -0.845) 9.356 2.406 ( -1.658 -1.918 -0.170) 2.541 3.028 ( 5.016 -4.093 13.622) 15.082 3.694 ( -2.872 -25.436 -1.600) 25.648 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -1.925 -1.925 11.648) 11.962 1.255 ( 0.941 0.941 0.697) 1.502 1.501 ( -5.595 -5.595 -0.557) 7.932 2.463 ( -2.576 -2.576 9.782) 10.438 2.821 ( 1.492 1.492 8.685) 8.938 3.453 ( -14.226 -14.226 3.631) 20.443 ======================= Grid point 240 (48/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -0.737 -2.376 12.704) 12.945 1.264 ( 0.356 0.733 0.823) 1.159 1.403 ( -3.340 -7.391 0.852) 8.156 2.397 ( -2.356 0.847 7.941) 8.326 2.911 ( 5.368 -6.639 12.567) 15.193 3.216 ( -8.251 -19.801 6.055) 22.289 ======================= Grid point 253 (49/84) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -0.927 -0.927 14.451) 14.511 1.254 ( -0.448 -0.448 2.446) 2.527 1.288 ( -3.616 -3.616 2.130) 5.539 2.419 ( 0.683 0.683 15.120) 15.150 2.815 ( -0.785 -0.785 10.749) 10.806 2.914 ( -9.639 -9.639 11.368) 17.751 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 4.782 4.782 4.782) 8.283 0.738 ( 4.782 4.782 4.782) 8.283 1.384 ( 5.848 5.848 5.848) 10.129 2.310 ( 8.886 8.886 8.886) 15.391 2.310 ( 8.886 8.886 8.886) 15.391 4.596 ( -8.990 -8.990 -8.990) 15.571 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 1.062 5.443 5.443) 7.770 0.843 ( 3.020 5.117 5.117) 7.841 1.533 ( 8.184 1.071 1.071) 8.323 2.415 ( 3.598 10.129 10.129) 14.769 2.573 ( 13.712 8.556 8.556) 18.288 4.430 ( -6.466 -12.875 -12.875) 19.323 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.115 5.025 5.025) 7.108 0.873 ( 0.234 5.225 5.225) 7.393 1.693 ( 6.760 -1.968 -1.968) 7.311 2.456 ( 0.682 6.112 6.112) 8.671 2.849 ( 12.669 8.741 8.741) 17.701 4.347 ( -1.566 -15.292 -15.292) 21.683 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.212 4.727 4.727) 6.689 0.865 ( -0.749 4.944 4.944) 7.032 1.794 ( 3.055 -4.042 -4.042) 6.482 2.458 ( -0.086 -0.341 -0.341) 0.490 3.073 ( 8.820 8.420 8.420) 14.819 4.353 ( 1.499 -15.683 -15.683) 22.230 ======================= Grid point 370 (54/84) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.118 4.558 4.558) 6.448 0.851 ( -0.424 4.890 4.890) 6.929 1.827 ( 0.536 -5.847 -5.847) 8.286 2.459 ( 0.093 -4.546 -4.546) 6.429 3.198 ( 3.150 8.086 8.086) 11.862 4.384 ( 1.028 -15.426 -15.426) 21.839 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.167 0.167 10.570) 10.573 0.977 ( 5.389 5.389 1.196) 7.715 1.573 ( 2.923 2.923 -2.111) 4.641 2.628 ( 7.618 7.618 14.517) 18.078 2.727 ( 8.165 8.165 12.793) 17.233 4.178 ( -10.552 -10.552 -14.721) 20.962 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.693 -0.695 11.117) 11.160 1.041 ( 1.156 8.114 0.277) 8.201 1.645 ( 3.615 -2.435 -3.440) 5.553 2.635 ( -4.832 10.884 11.941) 16.864 2.962 ( 12.485 1.199 15.113) 19.639 4.032 ( -3.581 -14.062 -14.571) 20.564 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.720 -1.237 11.227) 11.318 1.043 ( -0.478 9.052 -0.664) 9.089 1.698 ( 1.160 -5.322 -3.322) 6.379 2.503 ( -6.533 4.635 4.927) 9.404 3.191 ( 9.312 2.332 13.962) 16.944 4.010 ( 0.616 -16.533 -12.118) 20.507 ======================= Grid point 383 (58/84) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -0.264 -1.426 11.271) 11.364 1.034 ( -0.286 9.265 -0.806) 9.305 1.699 ( -0.492 -6.648 -3.574) 7.564 2.408 ( -2.345 0.024 -0.483) 2.395 3.325 ( 3.439 3.930 12.416) 13.470 4.028 ( 0.654 -18.584 -10.446) 21.329 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -1.195 -1.195 11.815) 11.935 1.164 ( 3.633 3.633 0.304) 5.147 1.605 ( -1.367 -1.367 -3.925) 4.375 2.848 ( -2.308 -2.308 15.558) 15.896 2.906 ( 5.548 5.548 14.610) 16.583 3.819 ( -6.497 -6.497 -9.855) 13.474 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -0.932 -1.376 12.155) 12.268 1.197 ( 0.203 5.687 -0.111) 5.692 1.583 ( -1.093 -5.578 -2.646) 6.270 2.632 ( -10.989 7.110 10.374) 16.701 3.147 ( 11.723 -6.123 15.278) 20.207 3.729 ( -3.417 -10.181 -3.362) 11.253 ======================= Grid point 396 (61/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.294 -1.410 12.393) 12.476 1.195 ( -0.151 6.186 -0.315) 6.196 1.556 ( -1.113 -7.076 -1.279) 7.277 2.470 ( -4.164 5.954 6.865) 9.996 3.343 ( 6.293 -2.671 15.741) 17.161 3.660 ( -2.872 -16.119 -1.180) 16.415 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.937 -0.937 12.927) 12.995 1.271 ( 1.621 1.621 0.764) 2.416 1.482 ( -4.083 -4.083 -1.361) 5.932 2.713 ( -1.595 -1.595 13.593) 13.779 3.065 ( 2.253 2.253 14.507) 14.853 3.565 ( -7.114 -7.114 7.137) 12.334 ======================= Grid point 409 (63/84) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.292 -0.916 13.426) 13.461 1.283 ( 0.064 2.464 0.922) 2.631 1.421 ( -1.744 -5.805 0.636) 6.095 2.635 ( -3.048 9.422 14.841) 17.842 3.213 ( 9.542 -8.317 15.138) 19.732 3.406 ( -8.667 -9.311 12.521) 17.849 ======================= Grid point 422 (64/84) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.292 -0.292 14.071) 14.077 1.307 ( 0.319 0.319 2.350) 2.393 1.334 ( -2.294 -2.294 2.046) 3.836 2.806 ( 5.352 5.352 21.095) 22.412 3.110 ( 0.304 0.304 17.037) 17.043 3.226 ( -8.358 -8.358 17.920) 21.467 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.415 3.415 3.415) 5.915 0.992 ( 3.415 3.415 3.415) 5.915 1.544 ( -0.291 -0.291 -0.291) 0.504 2.940 ( 10.708 10.708 10.708) 18.548 2.940 ( 10.708 10.708 10.708) 18.548 3.873 ( -13.319 -13.319 -13.319) 23.069 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.296 4.834 4.834) 6.843 1.063 ( 0.713 3.810 3.810) 5.435 1.569 ( 2.453 -3.595 -3.595) 5.646 2.911 ( -9.207 14.192 14.192) 22.082 3.227 ( 12.438 8.827 8.827) 17.622 3.716 ( -1.317 -14.263 -14.263) 20.214 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.443 4.863 4.863) 6.891 1.052 ( -1.024 4.228 4.228) 6.066 1.615 ( 1.304 -4.662 -4.662) 6.721 2.659 ( -12.499 9.773 9.773) 18.635 3.438 ( 7.921 8.809 8.809) 14.762 3.755 ( 3.240 -11.238 -11.238) 16.220 ======================= Grid point 552 (68/84) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -0.199 4.918 4.918) 6.957 1.038 ( -0.253 4.218 4.218) 5.971 1.618 ( -0.472 -4.398 -4.398) 6.238 2.473 ( -4.814 6.997 6.997) 11.004 3.547 ( 2.697 8.693 8.693) 12.587 3.807 ( 1.451 -10.312 -10.312) 14.656 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.551 -0.551 9.935) 9.965 1.168 ( 3.558 3.558 0.071) 5.033 1.517 ( -1.112 -1.112 -4.324) 4.601 3.142 ( -5.662 -5.662 11.661) 14.146 3.224 ( 5.270 5.270 15.737) 17.412 3.609 ( 3.425 3.425 -9.567) 10.723 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.650 -0.592 10.550) 10.587 1.195 ( -0.135 6.434 -0.072) 6.436 1.517 ( 0.463 -4.492 -3.636) 5.797 2.870 ( -12.717 9.601 11.972) 19.930 3.440 ( 9.817 -6.507 12.340) 17.059 3.685 ( 2.504 3.301 -0.098) 4.145 ======================= Grid point 565 (71/84) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.193 -0.533 10.719) 10.734 1.189 ( -0.227 6.947 -0.264) 6.956 1.519 ( -0.183 -5.042 -2.383) 5.580 2.685 ( -4.713 13.115 13.693) 19.537 3.600 ( 5.462 -5.953 5.763) 9.924 3.696 ( -1.245 2.037 7.893) 8.246 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.477 -0.477 11.082) 11.103 1.284 ( 2.160 2.160 0.554) 3.104 1.445 ( -2.255 -2.255 -2.182) 3.864 2.991 ( 1.381 1.381 13.213) 13.357 3.387 ( 2.957 2.957 16.221) 16.751 3.730 ( 0.248 0.248 8.372) 8.379 ======================= Grid point 578 (73/84) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.148 -0.344 11.228) 11.234 1.298 ( -0.102 3.751 0.565) 3.794 1.423 ( -0.300 -4.059 -0.410) 4.090 2.979 ( -0.969 14.617 17.925) 23.149 3.498 ( 5.188 -3.230 12.841) 14.221 3.699 ( -2.469 -2.519 14.580) 15.001 ======================= Grid point 591 (74/84) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.101 -0.101 11.425) 11.426 1.345 ( 0.760 0.760 1.324) 1.705 1.365 ( -1.210 -1.210 0.961) 1.962 3.238 ( 8.743 8.743 20.262) 23.736 3.473 ( 1.147 1.147 17.503) 17.578 3.600 ( -6.225 -6.225 17.502) 19.591 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 2.457 2.457 2.457) 4.256 1.168 ( 2.457 2.457 2.457) 4.256 1.446 ( -2.042 -2.042 -2.042) 3.537 3.228 ( -4.482 -4.482 -4.482) 7.764 3.527 ( 8.220 8.220 8.220) 14.237 3.527 ( 8.220 8.220 8.220) 14.237 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.050 3.962 3.962) 5.604 1.207 ( -0.296 3.210 3.210) 4.549 1.443 ( 1.145 -3.328 -3.328) 4.844 3.094 ( -6.254 9.425 9.425) 14.723 3.617 ( 3.871 5.351 5.351) 8.500 3.756 ( 8.767 6.395 6.395) 12.595 ======================= Grid point 734 (77/84) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.018 4.152 4.152) 5.872 1.194 ( -0.466 3.357 3.357) 4.770 1.463 ( 0.506 -2.947 -2.947) 4.198 3.005 ( -2.223 16.744 16.744) 23.784 3.668 ( 1.177 3.375 3.375) 4.916 3.878 ( 3.038 6.958 6.958) 10.299 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.194 -0.194 7.926) 7.931 1.294 ( 2.425 2.425 0.376) 3.450 1.397 ( -0.692 -0.692 -2.376) 2.570 3.252 ( 6.147 6.147 12.236) 15.010 3.705 ( 3.276 3.276 14.241) 14.976 3.881 ( 5.092 5.092 5.778) 9.233 ======================= Grid point 747 (79/84) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -0.150 -0.131 8.051) 8.054 1.306 ( -0.216 4.419 0.177) 4.428 1.407 ( 0.704 -2.329 -1.043) 2.647 3.343 ( 2.492 15.676 17.171) 23.383 3.745 ( 0.751 3.694 11.084) 11.707 3.955 ( 1.948 0.492 9.756) 9.961 ======================= Grid point 760 (80/84) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.063 -0.063 8.107) 8.107 1.363 ( 0.882 0.882 0.502) 1.345 1.375 ( -0.325 -0.325 0.103) 0.472 3.616 ( 9.598 9.598 16.371) 21.266 3.801 ( 1.282 1.282 13.992) 14.110 3.912 ( -3.592 -3.592 12.414) 13.413 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 1.737 1.737 1.737) 3.008 1.300 ( 1.737 1.737 1.737) 3.008 1.360 ( -0.511 -0.511 -0.511) 0.885 3.489 ( 10.614 10.614 10.614) 18.385 3.953 ( 5.371 5.371 5.371) 9.302 3.953 ( 5.371 5.371 5.371) 9.302 ======================= Grid point 916 (82/84) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.084 2.471 2.471) 3.496 1.309 ( -0.473 2.174 2.174) 3.111 1.385 ( 1.247 -0.944 -0.944) 1.827 3.666 ( 5.671 13.973 13.973) 20.558 3.939 ( -1.603 7.546 7.546) 10.791 4.087 ( 3.374 3.147 3.147) 5.585 ======================= Grid point 929 (83/84) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -0.067 -0.067 4.735) 4.736 1.368 ( 0.829 0.829 0.080) 1.174 1.373 ( 0.344 0.344 -0.241) 0.543 3.901 ( 8.336 8.336 11.390) 16.393 4.035 ( 0.903 0.903 8.700) 8.793 4.099 ( -0.753 -0.753 5.837) 5.933 ======================= Grid point 1098 (84/84) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 2.00e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 0.494 0.494 0.494) 0.856 1.368 ( 0.494 0.494 0.494) 0.856 1.369 ( 0.399 0.399 0.399) 0.692 4.080 ( 5.931 5.931 5.931) 10.273 4.154 ( 1.316 1.316 1.316) 2.279 4.154 ( 1.316 1.316 1.316) 2.279 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13182 10.0 34.621 34.621 34.621 0.000 -0.000 0.000 3/13182 20.0 11.361 11.361 11.361 0.000 -0.000 0.000 3/13182 30.0 6.070 6.070 6.070 0.000 -0.000 0.000 3/13182 40.0 4.080 4.080 4.080 0.000 -0.000 0.000 3/13182 50.0 3.099 3.099 3.099 0.000 -0.000 0.000 3/13182 60.0 2.520 2.520 2.520 0.000 -0.000 0.000 3/13182 70.0 2.135 2.135 2.135 0.000 -0.000 0.000 3/13182 80.0 1.857 1.857 1.857 0.000 -0.000 0.000 3/13182 90.0 1.646 1.646 1.646 0.000 -0.000 0.000 3/13182 100.0 1.480 1.480 1.480 0.000 -0.000 0.000 3/13182 110.0 1.345 1.345 1.345 0.000 -0.000 0.000 3/13182 120.0 1.233 1.233 1.233 0.000 -0.000 0.000 3/13182 130.0 1.138 1.138 1.138 0.000 -0.000 0.000 3/13182 140.0 1.057 1.057 1.057 0.000 -0.000 0.000 3/13182 150.0 0.987 0.987 0.987 0.000 -0.000 0.000 3/13182 160.0 0.925 0.925 0.925 0.000 -0.000 0.000 3/13182 170.0 0.871 0.871 0.871 0.000 -0.000 0.000 3/13182 180.0 0.823 0.823 0.823 0.000 -0.000 0.000 3/13182 190.0 0.780 0.780 0.780 0.000 -0.000 0.000 3/13182 200.0 0.741 0.741 0.741 0.000 -0.000 0.000 3/13182 210.0 0.706 0.706 0.706 0.000 -0.000 0.000 3/13182 220.0 0.674 0.674 0.674 0.000 -0.000 0.000 3/13182 230.0 0.645 0.645 0.645 0.000 -0.000 0.000 3/13182 240.0 0.618 0.618 0.618 0.000 -0.000 0.000 3/13182 250.0 0.593 0.593 0.593 0.000 -0.000 0.000 3/13182 260.0 0.571 0.571 0.571 0.000 -0.000 0.000 3/13182 270.0 0.550 0.550 0.550 0.000 -0.000 0.000 3/13182 280.0 0.530 0.530 0.530 0.000 -0.000 0.000 3/13182 290.0 0.512 0.512 0.512 0.000 -0.000 0.000 3/13182 300.0 0.495 0.495 0.495 0.000 -0.000 0.000 3/13182 310.0 0.479 0.479 0.479 0.000 -0.000 0.000 3/13182 320.0 0.464 0.464 0.464 0.000 -0.000 0.000 3/13182 330.0 0.450 0.450 0.450 0.000 -0.000 0.000 3/13182 340.0 0.437 0.437 0.437 0.000 -0.000 0.000 3/13182 350.0 0.424 0.424 0.424 0.000 -0.000 0.000 3/13182 360.0 0.413 0.413 0.413 0.000 -0.000 0.000 3/13182 370.0 0.401 0.401 0.401 0.000 -0.000 0.000 3/13182 380.0 0.391 0.391 0.391 0.000 -0.000 0.000 3/13182 390.0 0.381 0.381 0.381 0.000 -0.000 0.000 3/13182 400.0 0.371 0.371 0.371 0.000 -0.000 0.000 3/13182 410.0 0.362 0.362 0.362 0.000 -0.000 0.000 3/13182 420.0 0.354 0.354 0.354 0.000 -0.000 0.000 3/13182 430.0 0.346 0.346 0.346 0.000 -0.000 0.000 3/13182 440.0 0.338 0.338 0.338 0.000 -0.000 0.000 3/13182 450.0 0.330 0.330 0.330 0.000 -0.000 0.000 3/13182 460.0 0.323 0.323 0.323 0.000 -0.000 0.000 3/13182 470.0 0.316 0.316 0.316 0.000 -0.000 0.000 3/13182 480.0 0.310 0.310 0.310 0.000 -0.000 0.000 3/13182 490.0 0.303 0.303 0.303 0.000 -0.000 0.000 3/13182 500.0 0.297 0.297 0.297 0.000 -0.000 0.000 3/13182 510.0 0.291 0.291 0.291 0.000 -0.000 0.000 3/13182 520.0 0.286 0.286 0.286 0.000 -0.000 0.000 3/13182 530.0 0.280 0.280 0.280 0.000 -0.000 0.000 3/13182 540.0 0.275 0.275 0.275 0.000 -0.000 0.000 3/13182 550.0 0.270 0.270 0.270 0.000 -0.000 0.000 3/13182 560.0 0.265 0.265 0.265 0.000 -0.000 0.000 3/13182 570.0 0.261 0.261 0.261 0.000 -0.000 0.000 3/13182 580.0 0.256 0.256 0.256 0.000 -0.000 0.000 3/13182 590.0 0.252 0.252 0.252 0.000 -0.000 0.000 3/13182 600.0 0.248 0.248 0.248 0.000 -0.000 0.000 3/13182 610.0 0.244 0.244 0.244 0.000 -0.000 0.000 3/13182 620.0 0.240 0.240 0.240 0.000 -0.000 0.000 3/13182 630.0 0.236 0.236 0.236 0.000 -0.000 0.000 3/13182 640.0 0.232 0.232 0.232 0.000 -0.000 0.000 3/13182 650.0 0.229 0.229 0.229 0.000 -0.000 0.000 3/13182 660.0 0.225 0.225 0.225 0.000 -0.000 0.000 3/13182 670.0 0.222 0.222 0.222 0.000 -0.000 0.000 3/13182 680.0 0.219 0.219 0.219 0.000 -0.000 0.000 3/13182 690.0 0.215 0.215 0.215 0.000 -0.000 0.000 3/13182 700.0 0.212 0.212 0.212 0.000 -0.000 0.000 3/13182 710.0 0.209 0.209 0.209 0.000 -0.000 0.000 3/13182 720.0 0.206 0.206 0.206 0.000 -0.000 0.000 3/13182 730.0 0.204 0.204 0.204 0.000 -0.000 0.000 3/13182 740.0 0.201 0.201 0.201 0.000 -0.000 0.000 3/13182 750.0 0.198 0.198 0.198 0.000 -0.000 0.000 3/13182 760.0 0.196 0.196 0.196 0.000 -0.000 0.000 3/13182 770.0 0.193 0.193 0.193 0.000 -0.000 0.000 3/13182 780.0 0.191 0.191 0.191 0.000 -0.000 0.000 3/13182 790.0 0.188 0.188 0.188 0.000 -0.000 0.000 3/13182 800.0 0.186 0.186 0.186 0.000 -0.000 0.000 3/13182 810.0 0.184 0.184 0.184 0.000 -0.000 0.000 3/13182 820.0 0.181 0.181 0.181 0.000 -0.000 0.000 3/13182 830.0 0.179 0.179 0.179 0.000 -0.000 0.000 3/13182 840.0 0.177 0.177 0.177 0.000 -0.000 0.000 3/13182 850.0 0.175 0.175 0.175 0.000 -0.000 0.000 3/13182 860.0 0.173 0.173 0.173 0.000 -0.000 0.000 3/13182 870.0 0.171 0.171 0.171 0.000 -0.000 0.000 3/13182 880.0 0.169 0.169 0.169 0.000 -0.000 0.000 3/13182 890.0 0.167 0.167 0.167 0.000 -0.000 0.000 3/13182 900.0 0.165 0.165 0.165 0.000 -0.000 0.000 3/13182 910.0 0.163 0.163 0.163 0.000 -0.000 0.000 3/13182 920.0 0.162 0.162 0.162 0.000 -0.000 0.000 3/13182 930.0 0.160 0.160 0.160 0.000 -0.000 0.000 3/13182 940.0 0.158 0.158 0.158 0.000 -0.000 0.000 3/13182 950.0 0.157 0.157 0.157 0.000 -0.000 0.000 3/13182 960.0 0.155 0.155 0.155 0.000 -0.000 0.000 3/13182 970.0 0.153 0.153 0.153 0.000 -0.000 0.000 3/13182 980.0 0.152 0.152 0.152 0.000 -0.000 0.000 3/13182 990.0 0.150 0.150 0.150 0.000 -0.000 0.000 3/13182 1000.0 0.149 0.149 0.149 0.000 -0.000 0.000 3/13182 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:20:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|