----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:11:18]------------------------- 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 4.072975490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072975490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.072975490000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 *2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.072975490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072975490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.072975490000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 *2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.291901960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.291901960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.291901960000001 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 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 2 66 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 2 67 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 2 68 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 2 69 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 2 70 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 2 71 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 2 72 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 2 73 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 2 74 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 2 75 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 2 76 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 2 77 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 2 78 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 2 79 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 2 80 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 2 81 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 2 82 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 2 83 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 2 84 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 2 85 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 2 86 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 87 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 2 88 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 89 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 2 90 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 2 91 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 2 92 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 2 93 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 2 94 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 95 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 2 96 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 97 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 2 98 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 2 99 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 2 100 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 2 101 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 2 102 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 2 103 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 2 104 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 2 105 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 2 106 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 2 107 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 2 108 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 2 109 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 2 110 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 2 111 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 2 112 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 2 113 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 2 114 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 2 115 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 2 116 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 2 117 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 2 118 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 119 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 2 120 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 121 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 2 122 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 2 123 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 2 124 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 2 125 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 2 126 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 127 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 2 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9716534 0.0000000 0.0000000 0.0000000 2.9716534 0.0000000 0.0000000 0.0000000 2.9716534 -------------------------- Born effective charges -------------------------- 1 Cl -1.3367983 0.0000000 0.0000000 0.0000000 -1.3367983 0.0000000 0.0000000 0.0000000 -1.3367983 2 Cs 1.3367983 0.0000000 0.0000000 0.0000000 1.3367983 0.0000000 0.0000000 0.0000000 1.3367983 ---------------------------------------------------------------------------- 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 2026-01-08 05:11:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.072975490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072975490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.072975490000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.291901960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.291901960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.291901960000001 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 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 65 66 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 65 67 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 65 68 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 65 69 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 65 70 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 65 71 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 65 72 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 65 73 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 65 74 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 65 75 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 65 76 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 65 77 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 65 78 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 65 79 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 65 80 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 65 81 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 65 82 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 65 83 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 65 84 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 65 85 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 65 86 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 65 87 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 65 88 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 65 89 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 65 90 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 65 91 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 65 92 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 65 93 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 65 94 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 65 95 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 65 96 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 65 97 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 65 98 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 65 99 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 65 100 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 65 101 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 65 102 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 65 103 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 65 104 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 65 105 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 65 106 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 65 107 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 65 108 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 65 109 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 65 110 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 65 111 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 65 112 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 65 113 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 65 114 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 65 115 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 65 116 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 65 117 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 65 118 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 65 119 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 65 120 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 65 121 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 65 122 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 65 123 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 65 124 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 65 125 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 65 126 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 65 127 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 65 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9716534 0.0000000 0.0000000 0.0000000 2.9716534 0.0000000 0.0000000 0.0000000 2.9716534 -------------------------- Born effective charges -------------------------- 1 Cl -1.3367983 0.0000000 0.0000000 0.0000000 -1.3367983 0.0000000 0.0000000 0.0000000 -1.3367983 2 Cs 1.3367983 0.0000000 0.0000000 0.0000000 1.3367983 0.0000000 0.0000000 0.0000000 1.3367983 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:11:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:11:26]------------------------- 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 4.072975490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.072975490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.072975490000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.291901960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.291901960000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.291901960000001 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 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 65 66 Cs 0.25000000000000 0.00000000000000 0.00000000000000 132.905 > 65 67 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 65 68 Cs 0.75000000000000 0.00000000000000 0.00000000000000 132.905 > 65 69 Cs 0.00000000000000 0.25000000000000 0.00000000000000 132.905 > 65 70 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 65 71 Cs 0.50000000000000 0.25000000000000 0.00000000000000 132.905 > 65 72 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 65 73 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 65 74 Cs 0.25000000000000 0.50000000000000 0.00000000000000 132.905 > 65 75 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 65 76 Cs 0.75000000000000 0.50000000000000 0.00000000000000 132.905 > 65 77 Cs 0.00000000000000 0.75000000000000 0.00000000000000 132.905 > 65 78 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 65 79 Cs 0.50000000000000 0.75000000000000 0.00000000000000 132.905 > 65 80 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 65 81 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 65 82 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 65 83 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 65 84 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 65 85 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 65 86 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 65 87 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 65 88 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 65 89 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 65 90 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 65 91 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 65 92 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 65 93 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 65 94 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 65 95 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 65 96 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 65 97 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 65 98 Cs 0.25000000000000 0.00000000000000 0.50000000000000 132.905 > 65 99 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 65 100 Cs 0.75000000000000 0.00000000000000 0.50000000000000 132.905 > 65 101 Cs 0.00000000000000 0.25000000000000 0.50000000000000 132.905 > 65 102 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 65 103 Cs 0.50000000000000 0.25000000000000 0.50000000000000 132.905 > 65 104 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 65 105 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 65 106 Cs 0.25000000000000 0.50000000000000 0.50000000000000 132.905 > 65 107 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 65 108 Cs 0.75000000000000 0.50000000000000 0.50000000000000 132.905 > 65 109 Cs 0.00000000000000 0.75000000000000 0.50000000000000 132.905 > 65 110 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 65 111 Cs 0.50000000000000 0.75000000000000 0.50000000000000 132.905 > 65 112 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 65 113 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 65 114 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 65 115 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 65 116 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 65 117 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 65 118 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 65 119 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 65 120 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 65 121 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 65 122 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 65 123 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 65 124 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 65 125 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 65 126 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 65 127 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 65 128 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9716534 0.0000000 0.0000000 0.0000000 2.9716534 0.0000000 0.0000000 0.0000000 2.9716534 -------------------------- Born effective charges -------------------------- 1 Cl -1.3367983 0.0000000 0.0000000 0.0000000 -1.3367983 0.0000000 0.0000000 0.0000000 -1.3367983 2 Cs 1.3367983 0.0000000 0.0000000 0.0000000 1.3367983 0.0000000 0.0000000 0.0000000 1.3367983 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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: 1.02, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 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 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 12.414 0.000 0.000) 12.414 0.258 ( 12.414 0.000 0.000) 12.414 0.593 ( 28.486 0.000 0.000) 28.486 2.748 ( -0.081 0.000 0.000) 0.081 2.748 ( -0.081 0.000 0.000) 0.081 4.640 ( -0.941 0.000 0.000) 0.941 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 11.534 0.000 0.000) 11.534 0.504 ( 11.534 0.000 0.000) 11.534 1.156 ( 26.239 0.000 0.000) 26.239 2.745 ( -0.256 0.000 0.000) 0.256 2.745 ( -0.256 0.000 0.000) 0.256 4.610 ( -2.049 0.000 0.000) 2.049 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 10.091 0.000 0.000) 10.091 0.726 ( 10.091 0.000 0.000) 10.091 1.657 ( 22.532 0.000 0.000) 22.532 2.737 ( -0.554 0.000 0.000) 0.554 2.737 ( -0.554 0.000 0.000) 0.554 4.556 ( -3.191 0.000 0.000) 3.191 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 7.810 0.000 0.000) 7.810 0.911 ( 7.810 0.000 0.000) 7.810 2.066 ( 17.151 0.000 0.000) 17.151 2.723 ( -0.794 0.000 0.000) 0.794 2.723 ( -0.794 0.000 0.000) 0.794 4.483 ( -3.753 0.000 0.000) 3.753 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 4.376 0.000 0.000) 4.376 1.038 ( 4.376 0.000 0.000) 4.376 2.344 ( 9.598 0.000 0.000) 9.598 2.707 ( -0.633 0.000 0.000) 0.633 2.707 ( -0.633 0.000 0.000) 0.633 4.413 ( -2.772 0.000 0.000) 2.772 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 4.383 ( 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: 5.83e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 8.283 8.283 0.000) 11.713 0.488 ( 11.500 11.500 0.000) 16.264 0.760 ( 17.763 17.763 0.000) 25.120 2.746 ( -0.212 -0.212 0.000) 0.299 2.816 ( 3.020 3.020 0.000) 4.271 4.585 ( -3.281 -3.281 0.000) 4.640 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 9.824 4.215 0.000) 10.690 0.678 ( 8.603 13.429 0.000) 15.948 1.213 ( 23.553 6.010 0.000) 24.308 2.739 ( -0.475 -0.562 0.000) 0.736 2.841 ( -0.122 7.340 0.000) 7.341 4.526 ( -2.709 -7.026 0.000) 7.531 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 9.125 1.852 0.000) 9.311 0.853 ( 8.344 10.863 0.000) 13.698 1.674 ( 21.006 1.811 0.000) 21.084 2.726 ( -0.779 -1.007 0.000) 1.273 2.825 ( -1.207 7.748 0.000) 7.842 4.467 ( -3.071 -8.146 0.000) 8.706 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 7.188 0.338 0.000) 7.196 1.011 ( 6.866 8.886 0.000) 11.230 2.055 ( 15.872 -0.989 0.000) 15.902 2.708 ( -0.947 -1.386 0.000) 1.679 2.798 ( -1.328 6.920 0.000) 7.047 4.402 ( -3.195 -7.669 0.000) 8.308 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 4.044 -0.603 0.000) 4.088 1.124 ( 3.949 7.789 0.000) 8.733 2.309 ( 8.599 -3.276 0.000) 9.202 2.691 ( -0.697 -1.599 0.000) 1.744 2.776 ( -0.744 6.348 0.000) 6.392 4.344 ( -2.222 -6.575 0.000) 6.940 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.000 -0.936 0.000) 0.936 1.166 ( -0.000 7.439 0.000) 7.439 2.398 ( 0.000 -4.307 0.000) 4.307 2.683 ( 0.000 -1.660 0.000) 1.660 2.769 ( 0.000 6.249 0.000) 6.249 4.320 ( 0.000 -5.999 0.000) 5.999 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 6.396 6.396 0.000) 9.045 0.931 ( 10.057 10.057 0.000) 14.223 1.420 ( 14.060 14.060 0.000) 19.884 2.723 ( -1.056 -1.056 0.000) 1.494 2.968 ( 4.097 4.097 0.000) 5.793 4.375 ( -6.925 -6.925 0.000) 9.793 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 6.655 3.145 0.000) 7.361 1.099 ( 6.960 11.750 0.000) 13.657 1.740 ( 15.871 4.859 0.000) 16.598 2.697 ( -1.382 -1.798 0.000) 2.268 3.004 ( -0.229 8.537 0.000) 8.540 4.258 ( -4.435 -11.325 0.000) 12.163 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 518 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 5.474 0.600 0.000) 5.507 1.227 ( 5.542 11.101 0.000) 12.407 2.032 ( 12.028 -1.137 0.000) 12.082 2.668 ( -1.376 -2.450 0.000) 2.810 2.977 ( -1.844 9.848 0.000) 10.019 4.190 ( -2.329 -12.379 0.000) 12.596 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 3.116 -1.071 0.000) 3.295 1.320 ( 3.299 10.382 0.000) 10.894 2.218 ( 5.990 -5.457 0.000) 8.103 2.644 ( -0.890 -2.847 0.000) 2.983 2.945 ( -1.138 9.531 0.000) 9.599 4.157 ( -0.972 -11.240 0.000) 11.282 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 -1.665 0.000) 1.665 1.355 ( 0.000 10.163 0.000) 10.163 2.278 ( 0.000 -7.208 0.000) 7.208 2.635 ( 0.000 -2.971 0.000) 2.971 2.933 ( 0.000 9.282 0.000) 9.282 4.148 ( 0.000 -10.477 0.000) 10.477 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 3.578 3.578 0.000) 5.060 1.301 ( 7.887 7.887 0.000) 11.154 1.871 ( 7.460 7.460 0.000) 10.550 2.656 ( -2.173 -2.173 0.000) 3.074 3.140 ( 4.268 4.268 0.000) 6.036 4.045 ( -8.634 -8.634 0.000) 12.210 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 3.094 0.725 0.000) 3.178 1.432 ( 5.168 8.412 0.000) 9.873 2.015 ( 5.844 -0.495 0.000) 5.865 2.612 ( -1.982 -2.916 0.000) 3.526 3.173 ( -0.669 8.646 0.000) 8.672 3.927 ( -2.840 -12.438 0.000) 12.758 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 1.799 -1.277 0.000) 2.206 1.518 ( 3.142 8.413 0.000) 8.980 2.095 ( 2.102 -6.221 0.000) 6.567 2.579 ( -1.194 -3.419 0.000) 3.622 3.144 ( -1.493 9.451 0.000) 9.568 3.907 ( 0.109 -12.653 0.000) 12.653 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 -1.999 0.000) 1.999 1.552 ( 0.000 8.561 0.000) 8.561 2.114 ( 0.000 -8.539 0.000) 8.539 2.566 ( 0.000 -3.592 0.000) 3.592 3.127 ( 0.000 9.223 0.000) 9.223 3.910 ( 0.000 -12.173 0.000) 12.173 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.668 0.668 0.000) 0.944 1.567 ( 5.046 5.046 0.000) 7.136 2.005 ( -0.812 -0.812 0.000) 1.148 2.554 ( -2.611 -2.611 0.000) 3.693 3.305 ( 3.538 3.538 0.000) 5.004 3.722 ( -6.635 -6.635 0.000) 9.384 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 0.407 -1.138 0.000) 1.209 1.651 ( 3.285 4.568 0.000) 5.627 1.973 ( -2.130 -5.562 0.000) 5.956 2.511 ( -1.548 -3.086 0.000) 3.453 3.316 ( -1.358 7.041 0.000) 7.171 3.666 ( 0.097 -10.220 0.000) 10.221 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 -1.806 0.000) 1.806 1.690 ( 0.000 4.795 0.000) 4.795 1.943 ( -0.000 -7.749 0.000) 7.749 2.494 ( 0.000 -3.263 0.000) 3.263 3.296 ( 0.000 7.044 0.000) 7.044 3.674 ( 0.000 -10.378 0.000) 10.378 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -0.669 -0.669 0.000) 0.946 1.716 ( 2.323 2.323 0.000) 3.285 1.871 ( -4.342 -4.342 0.000) 6.140 2.459 ( -1.840 -1.840 0.000) 2.602 3.413 ( 1.695 1.695 0.000) 2.397 3.517 ( -3.380 -3.380 0.000) 4.780 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 -1.077 0.000) 1.077 1.751 ( 0.000 1.433 0.000) 1.433 1.812 ( -0.000 -4.676 0.000) 4.676 2.439 ( 0.000 -1.953 0.000) 1.953 3.408 ( 0.000 3.747 0.000) 3.747 3.506 ( -0.000 -5.721 0.000) 5.721 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.447 ( 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: 5.83e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 8.577 8.577 8.577) 14.856 0.549 ( 8.577 8.577 8.577) 14.856 0.883 ( 13.129 13.129 13.129) 22.741 2.812 ( 1.810 1.810 1.810) 3.134 2.812 ( 1.810 1.810 1.810) 3.134 4.528 ( -4.128 -4.128 -4.128) 7.149 ======================= Grid point 184 (30/84) ======================= q-point: ( 0.17 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 7.960 7.716 7.716) 13.507 0.734 ( 7.529 8.402 8.402) 14.067 1.261 ( 21.227 5.089 5.089) 22.414 2.801 ( -0.642 2.666 2.666) 3.825 2.858 ( 0.451 3.510 3.510) 4.984 4.450 ( -3.412 -6.561 -6.561) 9.886 ======================= Grid point 185 (31/84) ======================= q-point: ( 0.25 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 7.949 5.770 5.770) 11.392 0.883 ( 7.169 6.636 6.636) 11.810 1.687 ( 19.665 1.386 1.386) 19.762 2.787 ( -0.706 2.494 2.494) 3.597 2.842 ( -1.737 4.254 4.254) 6.262 4.385 ( -3.007 -7.613 -7.613) 11.179 ======================= Grid point 186 (32/84) ======================= q-point: ( 0.33 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 6.328 4.298 4.298) 8.774 1.022 ( 6.218 4.884 4.884) 9.294 2.044 ( 14.763 -1.070 -1.070) 14.840 2.774 ( -0.604 2.550 2.550) 3.657 2.798 ( -2.257 3.406 3.406) 5.319 4.326 ( -2.672 -7.170 -7.170) 10.486 ======================= Grid point 187 (33/84) ======================= q-point: ( 0.42 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 3.518 3.276 3.276) 5.817 1.127 ( 3.751 3.933 3.933) 6.708 2.277 ( 7.737 -3.053 -3.053) 8.860 2.760 ( -1.323 2.410 2.410) 3.656 2.764 ( -0.355 2.770 2.770) 3.933 4.280 ( -1.721 -6.149 -6.149) 8.865 ======================= Grid point 188 (34/84) ======================= q-point: (-0.50 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -0.000 2.892 2.892) 4.090 1.167 ( -0.000 3.669 3.669) 5.189 2.355 ( 0.000 -3.946 -3.946) 5.580 2.747 ( 0.000 2.057 2.057) 2.910 2.760 ( 0.000 2.894 2.894) 4.092 4.261 ( 0.000 -5.627 -5.627) 7.958 ======================= Grid point 197 (35/84) ======================= q-point: ( 0.17 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 5.395 5.395 11.525) 13.822 0.961 ( 9.630 9.630 2.812) 13.906 1.443 ( 12.729 12.729 2.469) 18.171 2.804 ( -0.879 -0.879 6.951) 7.061 2.963 ( 4.190 4.190 -0.455) 5.943 4.303 ( -6.908 -6.908 -6.466) 11.715 ======================= Grid point 198 (36/84) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 5.605 2.804 10.196) 11.968 1.117 ( 6.276 11.717 1.747) 13.406 1.740 ( 15.013 4.099 0.144) 15.563 2.781 ( -1.333 -1.390 7.434) 7.679 3.002 ( -0.220 8.552 -0.125) 8.556 4.187 ( -4.220 -10.743 -6.569) 13.280 ======================= Grid point 199 (37/84) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 4.690 0.559 8.757) 9.950 1.232 ( 4.943 11.174 0.454) 12.227 2.017 ( 11.382 -1.359 -1.383) 11.546 2.751 ( -1.554 -2.010 7.583) 7.998 2.972 ( -2.073 10.117 -0.484) 10.339 4.128 ( -1.806 -11.606 -5.910) 13.148 ======================= Grid point 200 (38/84) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 2.738 -0.986 7.782) 8.308 1.315 ( 3.005 10.418 -0.431) 10.851 2.191 ( 5.478 -5.149 -2.547) 7.938 2.721 ( -1.142 -2.439 7.147) 7.637 2.936 ( -1.202 9.873 -0.775) 9.976 4.105 ( -0.564 -10.485 -4.970) 11.617 ======================= Grid point 201 (39/84) ======================= q-point: (-0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 -1.532 7.459) 7.614 1.347 ( -0.000 10.171 -0.708) 10.195 2.245 ( 0.000 -6.656 -3.088) 7.338 2.709 ( 0.000 -2.590 6.836) 7.311 2.925 ( 0.000 9.610 -0.774) 9.641 4.100 ( 0.000 -9.779 -4.559) 10.790 ======================= Grid point 211 (40/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 3.025 3.025 9.561) 10.474 1.317 ( 7.608 7.608 1.500) 10.863 1.857 ( 6.943 6.943 -1.260) 9.900 2.746 ( -1.960 -1.960 8.206) 8.661 3.141 ( 4.409 4.409 0.100) 6.236 3.985 ( -8.064 -8.064 -5.582) 12.697 ======================= Grid point 212 (41/84) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 2.570 0.595 8.661) 9.054 1.439 ( 4.645 8.534 0.666) 9.739 1.995 ( 5.745 -0.712 -1.872) 6.084 2.703 ( -2.092 -2.544 8.407) 9.029 3.174 ( -0.805 8.916 0.066) 8.952 3.881 ( -2.163 -11.633 -4.367) 12.613 ======================= Grid point 213 (42/84) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 1.525 -1.186 7.968) 8.199 1.515 ( 2.777 8.583 -0.245) 9.025 2.075 ( 2.094 -5.911 -1.949) 6.566 2.666 ( -1.417 -2.905 8.049) 8.674 3.142 ( -1.551 9.742 -0.140) 9.866 3.872 ( 0.477 -11.737 -3.303) 12.203 ======================= Grid point 214 (43/84) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 -1.847 7.734) 7.952 1.545 ( 0.000 8.664 -0.616) 8.686 2.093 ( 0.000 -7.914 -1.954) 8.152 2.651 ( 0.000 -3.026 7.803) 8.369 3.125 ( 0.000 9.530 -0.161) 9.531 3.879 ( 0.000 -11.269 -2.956) 11.651 ======================= Grid point 225 (44/84) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.487 0.487 8.401) 8.429 1.574 ( 4.914 4.914 0.697) 6.985 1.984 ( -0.652 -0.652 -1.985) 2.188 2.651 ( -2.481 -2.481 8.909) 9.575 3.309 ( 3.571 3.571 0.418) 5.067 3.692 ( -5.867 -5.867 -2.865) 8.778 ======================= Grid point 226 (45/84) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.286 -1.065 8.124) 8.199 1.653 ( 2.929 4.806 0.178) 5.631 1.959 ( -1.704 -5.241 -1.349) 5.674 2.608 ( -1.571 -2.631 8.986) 9.494 3.319 ( -1.394 7.214 0.309) 7.354 3.650 ( 0.531 -9.403 -1.565) 9.547 ======================= Grid point 227 (46/84) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 -1.652 8.012) 8.181 1.687 ( 0.000 5.017 -0.299) 5.026 1.935 ( -0.000 -7.188 -0.790) 7.231 2.591 ( 0.000 -2.661 8.949) 9.336 3.300 ( 0.000 7.242 0.322) 7.249 3.661 ( 0.000 -9.521 -1.186) 9.594 ======================= Grid point 239 (47/84) ======================= q-point: ( 0.42 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.635 -0.635 8.217) 8.266 1.721 ( 2.313 2.313 0.452) 3.302 1.865 ( -3.899 -3.899 -0.613) 5.548 2.563 ( -1.577 -1.577 9.669) 9.923 3.419 ( 1.739 1.739 0.548) 2.519 3.514 ( -2.896 -2.896 -0.301) 4.107 ======================= Grid point 240 (48/84) ======================= q-point: (-0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -0.976 8.243) 8.301 1.753 ( 0.000 1.678 0.185) 1.688 1.813 ( -0.000 -4.332 0.109) 4.333 2.547 ( 0.000 -1.557 9.917) 10.038 3.414 ( 0.000 3.834 0.587) 3.879 3.507 ( -0.000 -5.221 0.174) 5.224 ======================= Grid point 259 (49/84) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 0.000 8.335) 8.335 1.768 ( 0.000 0.000 0.453) 0.453 1.768 ( 0.000 0.000 0.453) 0.453 2.530 ( 0.000 0.000 10.299) 10.299 3.454 ( 0.000 0.000 0.666) 0.666 3.454 ( 0.000 0.000 0.666) 0.666 ======================= Grid point 366 (50/84) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 7.194 7.194 7.194) 12.461 1.038 ( 7.194 7.194 7.194) 12.461 1.543 ( 7.913 7.913 7.913) 13.705 2.951 ( 2.742 2.742 2.742) 4.749 2.951 ( 2.742 2.742 2.742) 4.749 4.146 ( -7.905 -7.905 -7.905) 13.691 ======================= Grid point 367 (51/84) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 4.724 7.150 7.150) 11.160 1.182 ( 4.723 7.094 7.094) 11.089 1.756 ( 11.802 1.808 1.808) 12.076 2.939 ( -0.496 4.742 4.742) 6.725 3.020 ( 0.294 4.038 4.038) 5.719 4.013 ( -4.522 -9.651 -9.651) 14.379 ======================= Grid point 368 (52/84) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 3.713 5.830 5.830) 9.042 1.259 ( 3.237 6.167 6.167) 9.303 1.980 ( 9.269 -2.022 -2.022) 9.701 2.932 ( -0.192 5.016 5.016) 7.096 2.975 ( -3.929 4.944 4.944) 8.020 3.963 ( -0.717 -9.639 -9.639) 13.651 ======================= Grid point 369 (53/84) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 1.993 4.884 4.884) 7.189 1.317 ( 2.272 4.931 4.931) 7.334 2.118 ( 4.142 -4.386 -4.386) 7.459 2.896 ( -3.065 4.195 4.195) 6.678 2.930 ( -0.002 5.190 5.190) 7.340 3.965 ( 0.429 -8.403 -8.403) 11.891 ======================= Grid point 370 (54/84) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.000 4.540 4.540) 6.421 1.342 ( -0.000 4.475 4.475) 6.329 2.158 ( 0.000 -5.268 -5.268) 7.450 2.864 ( 0.000 3.729 3.729) 5.273 2.930 ( 0.000 5.248 5.248) 7.422 3.970 ( 0.000 -7.804 -7.804) 11.036 ======================= Grid point 380 (55/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 2.515 2.515 11.697) 12.226 1.358 ( 6.893 6.893 2.391) 10.036 1.828 ( 5.165 5.165 -1.270) 7.414 2.953 ( -0.902 -0.902 11.031) 11.104 3.144 ( 4.771 4.771 0.214) 6.751 3.832 ( -6.959 -6.959 -8.830) 13.221 ======================= Grid point 381 (56/84) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.779 0.548 11.435) 11.585 1.457 ( 3.298 8.818 1.085) 9.477 1.943 ( 5.229 -1.373 -2.983) 6.175 2.923 ( -2.008 -1.567 12.189) 12.452 3.175 ( -1.240 9.678 0.038) 9.757 3.759 ( -0.386 -9.596 -7.244) 12.030 ======================= Grid point 382 (57/84) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 1.028 -0.916 10.904) 10.990 1.508 ( 1.799 9.000 -0.396) 9.187 2.019 ( 2.075 -5.076 -3.394) 6.449 2.878 ( -2.036 -1.623 11.847) 12.130 3.139 ( -1.482 10.467 -0.079) 10.572 3.779 ( 1.450 -9.241 -5.493) 10.847 ======================= Grid point 383 (58/84) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 0.000 -1.488 10.671) 10.774 1.528 ( 0.000 8.938 -1.034) 8.998 2.037 ( 0.000 -6.282 -3.384) 7.136 2.855 ( 0.000 -1.440 11.287) 11.379 3.124 ( 0.000 10.158 0.229) 10.161 3.796 ( 0.000 -8.776 -4.931) 10.066 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.210 0.210 11.435) 11.439 1.594 ( 4.576 4.576 1.142) 6.572 1.927 ( -0.305 -0.305 -3.380) 3.408 2.885 ( -2.087 -2.087 13.072) 13.401 3.321 ( 3.679 3.679 0.774) 5.260 3.610 ( -3.777 -3.777 -4.891) 7.243 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.041 -0.902 11.193) 11.229 1.657 ( 1.978 5.420 0.255) 5.776 1.920 ( -0.546 -4.372 -2.349) 4.993 2.845 ( -1.625 -1.560 13.248) 13.438 3.328 ( -1.411 7.675 0.591) 7.826 3.606 ( 1.726 -7.210 -2.523) 7.831 ======================= Grid point 396 (61/84) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 -1.339 11.054) 11.135 1.678 ( 0.000 5.605 -0.496) 5.627 1.912 ( -0.000 -5.702 -1.430) 5.879 2.827 ( 0.000 -1.226 13.173) 13.230 3.310 ( 0.000 7.707 0.741) 7.743 3.629 ( 0.000 -7.219 -1.885) 7.461 ======================= Grid point 408 (62/84) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -0.576 -0.576 11.317) 11.347 1.733 ( 2.261 2.261 0.698) 3.273 1.847 ( -2.706 -2.706 -1.119) 3.987 2.818 ( -0.985 -0.985 14.185) 14.253 3.435 ( 1.850 1.850 1.031) 2.812 3.506 ( -1.584 -1.584 -0.430) 2.281 ======================= Grid point 409 (63/84) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 -0.775 11.341) 11.368 1.758 ( 0.000 2.281 0.254) 2.295 1.816 ( -0.000 -3.426 0.072) 3.427 2.807 ( 0.000 -0.664 14.507) 14.522 3.431 ( 0.000 4.037 1.094) 4.183 3.513 ( -0.000 -3.893 0.384) 3.912 ======================= Grid point 428 (64/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 0.000 11.454) 11.454 1.779 ( 0.000 0.000 0.642) 0.642 1.779 ( 0.000 0.000 0.642) 0.642 2.800 ( 0.000 0.000 15.006) 15.006 3.473 ( 0.000 0.000 1.200) 1.200 3.473 ( 0.000 0.000 1.200) 1.200 ======================= Grid point 549 (65/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 4.832 4.832 4.832) 8.369 1.409 ( 4.832 4.832 4.832) 8.369 1.824 ( 1.376 1.376 1.376) 2.383 3.150 ( 3.576 3.576 3.576) 6.194 3.150 ( 3.576 3.576 3.576) 6.194 3.658 ( -6.915 -6.915 -6.915) 11.977 ======================= Grid point 550 (66/84) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 1.892 5.250 5.250) 7.662 1.493 ( 1.668 4.960 4.960) 7.211 1.883 ( 3.642 -2.573 -2.573) 5.148 3.157 ( 0.329 5.570 5.570) 7.884 3.184 ( -3.180 5.055 5.055) 7.825 3.604 ( 1.572 -7.294 -7.294) 10.435 ======================= Grid point 551 (67/84) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 0.998 4.754 4.754) 6.797 1.509 ( 0.310 4.316 4.316) 6.111 1.942 ( 1.831 -3.914 -3.914) 5.831 3.096 ( -3.878 5.418 5.418) 8.588 3.163 ( 0.215 5.784 5.784) 8.183 3.660 ( 2.626 -5.840 -5.840) 8.667 ======================= Grid point 552 (68/84) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 4.586 4.586) 6.485 1.512 ( 0.000 3.759 3.759) 5.316 1.959 ( 0.000 -4.070 -4.070) 5.756 3.054 ( 0.000 5.487 5.487) 7.760 3.165 ( 0.000 5.851 5.851) 8.275 3.688 ( 0.000 -5.325 -5.325) 7.530 ======================= Grid point 563 (69/84) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.320 0.320 9.938) 9.948 1.618 ( 4.156 4.156 1.214) 6.002 1.853 ( -0.136 -0.136 -3.675) 3.680 3.151 ( -1.450 -1.450 12.279) 12.449 3.340 ( 3.875 3.875 0.973) 5.566 3.501 ( -0.989 -0.989 -5.481) 5.657 ======================= Grid point 564 (70/84) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.150 -0.634 10.105) 10.126 1.662 ( 0.742 6.205 0.128) 6.251 1.867 ( 0.959 -3.211 -2.683) 4.293 3.115 ( -1.762 -0.286 12.418) 12.546 3.342 ( -1.069 8.174 0.790) 8.281 3.553 ( 3.287 -4.319 -2.490) 5.971 ======================= Grid point 565 (71/84) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 0.000 -0.962 10.001) 10.047 1.668 ( 0.000 6.354 -0.542) 6.377 1.878 ( 0.000 -3.711 -1.813) 4.131 3.094 ( 0.000 0.603 12.211) 12.226 3.331 ( 0.000 7.933 1.367) 8.050 3.589 ( 0.000 -4.185 -1.875) 4.586 ======================= Grid point 577 (72/84) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -0.504 -0.504 10.318) 10.342 1.748 ( 2.140 2.140 0.667) 3.099 1.821 ( -1.119 -1.119 -1.400) 2.112 3.107 ( -0.373 -0.373 13.356) 13.366 3.460 ( 1.981 1.981 1.319) 3.097 3.498 ( 0.173 0.173 -0.326) 0.407 ======================= Grid point 578 (73/84) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 0.000 -0.542 10.352) 10.366 1.762 ( 0.000 2.954 0.180) 2.959 1.815 ( -0.000 -2.232 -0.115) 2.235 3.103 ( 0.000 0.261 13.629) 13.631 3.457 ( 0.000 4.222 1.388) 4.444 3.523 ( 0.000 -2.183 0.584) 2.259 ======================= Grid point 597 (74/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 0.000 10.484) 10.484 1.792 ( 0.000 0.000 0.518) 0.518 1.792 ( 0.000 0.000 0.518) 0.518 3.105 ( 0.000 0.000 14.052) 14.052 3.501 ( 0.000 0.000 1.454) 1.454 3.501 ( 0.000 0.000 1.454) 1.454 ======================= Grid point 732 (75/84) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 2.836 2.836 2.836) 4.913 1.641 ( 2.836 2.836 2.836) 4.913 1.794 ( -1.255 -1.255 -1.255) 2.173 3.359 ( 3.056 3.056 3.056) 5.293 3.359 ( 3.056 3.056 3.056) 5.293 3.406 ( -0.986 -0.986 -0.986) 1.708 ======================= Grid point 733 (76/84) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.515 3.515 3.515) 4.997 1.665 ( -0.877 3.249 3.249) 4.678 1.817 ( 2.114 -2.103 -2.103) 3.649 3.316 ( -2.466 5.014 5.014) 7.507 3.375 ( 0.555 4.350 4.350) 6.177 3.511 ( 4.374 -1.539 -1.539) 4.885 ======================= Grid point 734 (77/84) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.000 3.114 3.114) 4.403 1.662 ( 0.000 3.423 3.423) 4.841 1.841 ( 0.000 -1.730 -1.730) 2.446 3.291 ( 0.000 5.679 5.679) 8.031 3.381 ( 0.000 4.439 4.439) 6.278 3.556 ( 0.000 -1.320 -1.320) 1.867 ======================= Grid point 746 (78/84) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -0.380 -0.380 7.341) 7.360 1.759 ( 1.964 1.964 0.451) 2.814 1.792 ( 0.422 0.422 -1.322) 1.451 3.344 ( 0.144 0.144 9.463) 9.465 3.487 ( 2.086 2.086 1.252) 3.205 3.494 ( 1.821 1.821 -0.033) 2.575 ======================= Grid point 747 (79/84) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.000 -0.256 7.393) 7.397 1.765 ( 0.000 3.457 0.054) 3.457 1.811 ( -0.000 -1.070 -0.275) 1.105 3.344 ( 0.000 1.081 9.667) 9.727 3.486 ( 0.000 4.186 1.367) 4.403 3.536 ( 0.000 -0.616 0.635) 0.885 ======================= Grid point 766 (80/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 0.000 7.545) 7.545 1.800 ( 0.000 0.000 0.259) 0.259 1.800 ( 0.000 0.000 0.259) 0.259 3.355 ( 0.000 0.000 10.009) 10.009 3.530 ( 0.000 0.000 1.314) 1.314 3.530 ( 0.000 0.000 1.314) 1.314 ======================= Grid point 915 (81/84) ======================= q-point: ( 0.42 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 1.271 1.271 1.271) 2.202 1.766 ( 1.271 1.271 1.271) 2.202 1.771 ( 0.559 0.559 0.559) 0.968 3.475 ( 2.203 2.203 2.203) 3.815 3.508 ( 1.686 1.686 1.686) 2.920 3.508 ( 1.686 1.686 1.686) 2.920 ======================= Grid point 916 (82/84) ======================= q-point: (-0.50 0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.000 2.004 2.004) 2.834 1.768 ( 0.000 1.739 1.739) 2.459 1.805 ( 0.000 -0.233 -0.233) 0.330 3.486 ( -0.000 3.516 3.516) 4.972 3.516 ( 0.000 2.162 2.162) 3.058 3.547 ( 0.000 0.424 0.424) 0.599 ======================= Grid point 935 (83/84) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 0.000 0.000 3.868) 3.868 1.803 ( 0.000 0.000 0.071) 0.071 1.803 ( 0.000 0.000 0.071) 0.071 3.509 ( -0.000 -0.000 5.019) 5.019 3.552 ( 0.000 0.000 0.779) 0.779 3.552 ( 0.000 0.000 0.779) 0.779 ======================= Grid point 1194 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.560 ( 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 94.777 94.777 94.777 -0.000 -0.000 0.000 3/10368 20.0 23.247 23.247 23.247 -0.000 -0.000 0.000 3/10368 30.0 11.372 11.372 11.372 -0.000 -0.000 0.000 3/10368 40.0 7.294 7.294 7.294 -0.000 -0.000 0.000 3/10368 50.0 5.361 5.361 5.361 -0.000 -0.000 0.000 3/10368 60.0 4.253 4.253 4.253 -0.000 -0.000 0.000 3/10368 70.0 3.537 3.537 3.537 -0.000 -0.000 0.000 3/10368 80.0 3.035 3.035 3.035 -0.000 -0.000 0.000 3/10368 90.0 2.661 2.661 2.661 -0.000 -0.000 0.000 3/10368 100.0 2.373 2.373 2.373 -0.000 -0.000 0.000 3/10368 110.0 2.142 2.142 2.142 -0.000 -0.000 0.000 3/10368 120.0 1.953 1.953 1.953 -0.000 -0.000 0.000 3/10368 130.0 1.796 1.796 1.796 -0.000 -0.000 0.000 3/10368 140.0 1.662 1.662 1.662 -0.000 -0.000 0.000 3/10368 150.0 1.547 1.547 1.547 -0.000 -0.000 0.000 3/10368 160.0 1.448 1.448 1.448 -0.000 -0.000 0.000 3/10368 170.0 1.360 1.360 1.360 -0.000 -0.000 0.000 3/10368 180.0 1.283 1.283 1.283 -0.000 -0.000 0.000 3/10368 190.0 1.214 1.214 1.214 -0.000 -0.000 0.000 3/10368 200.0 1.152 1.152 1.152 -0.000 -0.000 0.000 3/10368 210.0 1.096 1.096 1.096 -0.000 -0.000 0.000 3/10368 220.0 1.046 1.046 1.046 -0.000 -0.000 0.000 3/10368 230.0 1.000 1.000 1.000 -0.000 -0.000 0.000 3/10368 240.0 0.958 0.958 0.958 -0.000 -0.000 0.000 3/10368 250.0 0.919 0.919 0.919 -0.000 -0.000 0.000 3/10368 260.0 0.883 0.883 0.883 -0.000 -0.000 0.000 3/10368 270.0 0.850 0.850 0.850 -0.000 -0.000 0.000 3/10368 280.0 0.820 0.820 0.820 -0.000 -0.000 0.000 3/10368 290.0 0.791 0.791 0.791 -0.000 -0.000 0.000 3/10368 300.0 0.764 0.764 0.764 -0.000 -0.000 0.000 3/10368 310.0 0.740 0.740 0.740 -0.000 -0.000 0.000 3/10368 320.0 0.716 0.716 0.716 -0.000 -0.000 0.000 3/10368 330.0 0.695 0.695 0.695 -0.000 -0.000 0.000 3/10368 340.0 0.674 0.674 0.674 -0.000 -0.000 0.000 3/10368 350.0 0.655 0.655 0.655 -0.000 -0.000 0.000 3/10368 360.0 0.636 0.636 0.636 -0.000 -0.000 0.000 3/10368 370.0 0.619 0.619 0.619 -0.000 -0.000 0.000 3/10368 380.0 0.603 0.603 0.603 -0.000 -0.000 0.000 3/10368 390.0 0.587 0.587 0.587 -0.000 -0.000 0.000 3/10368 400.0 0.572 0.572 0.572 -0.000 -0.000 0.000 3/10368 410.0 0.558 0.558 0.558 -0.000 -0.000 0.000 3/10368 420.0 0.545 0.545 0.545 -0.000 -0.000 0.000 3/10368 430.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/10368 440.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/10368 450.0 0.509 0.509 0.509 -0.000 -0.000 0.000 3/10368 460.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/10368 470.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/10368 480.0 0.477 0.477 0.477 -0.000 -0.000 0.000 3/10368 490.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/10368 500.0 0.458 0.458 0.458 -0.000 -0.000 0.000 3/10368 510.0 0.449 0.449 0.449 -0.000 -0.000 0.000 3/10368 520.0 0.440 0.440 0.440 -0.000 -0.000 0.000 3/10368 530.0 0.432 0.432 0.432 -0.000 -0.000 0.000 3/10368 540.0 0.424 0.424 0.424 -0.000 -0.000 0.000 3/10368 550.0 0.416 0.416 0.416 -0.000 -0.000 0.000 3/10368 560.0 0.409 0.409 0.409 -0.000 -0.000 0.000 3/10368 570.0 0.401 0.401 0.401 -0.000 -0.000 0.000 3/10368 580.0 0.394 0.394 0.394 -0.000 -0.000 0.000 3/10368 590.0 0.388 0.388 0.388 -0.000 -0.000 0.000 3/10368 600.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/10368 610.0 0.375 0.375 0.375 -0.000 -0.000 0.000 3/10368 620.0 0.369 0.369 0.369 -0.000 -0.000 0.000 3/10368 630.0 0.363 0.363 0.363 -0.000 -0.000 0.000 3/10368 640.0 0.357 0.357 0.357 -0.000 -0.000 0.000 3/10368 650.0 0.352 0.352 0.352 -0.000 -0.000 0.000 3/10368 660.0 0.347 0.347 0.347 -0.000 -0.000 0.000 3/10368 670.0 0.341 0.341 0.341 -0.000 -0.000 0.000 3/10368 680.0 0.336 0.336 0.336 -0.000 -0.000 0.000 3/10368 690.0 0.332 0.332 0.332 -0.000 -0.000 0.000 3/10368 700.0 0.327 0.327 0.327 -0.000 -0.000 0.000 3/10368 710.0 0.322 0.322 0.322 -0.000 -0.000 0.000 3/10368 720.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/10368 730.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/10368 740.0 0.309 0.309 0.309 -0.000 -0.000 0.000 3/10368 750.0 0.305 0.305 0.305 -0.000 -0.000 0.000 3/10368 760.0 0.301 0.301 0.301 -0.000 -0.000 0.000 3/10368 770.0 0.297 0.297 0.297 -0.000 -0.000 0.000 3/10368 780.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/10368 790.0 0.290 0.290 0.290 -0.000 -0.000 0.000 3/10368 800.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/10368 810.0 0.282 0.282 0.282 -0.000 -0.000 0.000 3/10368 820.0 0.279 0.279 0.279 -0.000 -0.000 0.000 3/10368 830.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/10368 840.0 0.272 0.272 0.272 -0.000 -0.000 0.000 3/10368 850.0 0.269 0.269 0.269 -0.000 -0.000 0.000 3/10368 860.0 0.266 0.266 0.266 -0.000 -0.000 0.000 3/10368 870.0 0.263 0.263 0.263 -0.000 -0.000 0.000 3/10368 880.0 0.260 0.260 0.260 -0.000 -0.000 0.000 3/10368 890.0 0.257 0.257 0.257 -0.000 -0.000 0.000 3/10368 900.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/10368 910.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/10368 920.0 0.249 0.249 0.249 -0.000 -0.000 0.000 3/10368 930.0 0.246 0.246 0.246 -0.000 -0.000 0.000 3/10368 940.0 0.243 0.243 0.243 -0.000 -0.000 0.000 3/10368 950.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/10368 960.0 0.238 0.238 0.238 -0.000 -0.000 0.000 3/10368 970.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/10368 980.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/10368 990.0 0.231 0.231 0.231 -0.000 -0.000 0.000 3/10368 1000.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:11:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|