----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:23:18]------------------------- 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 4.369982779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.369982779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.369982779999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.369982779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.369982779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.369982779999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 *2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.479931119999996 0.000000000000000 0.000000000000000 b 0.000000000000000 17.479931119999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.479931119999996 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 1 5 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 1 6 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 7 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 9 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 10 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 1 11 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 1 13 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 1 14 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 15 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 1 16 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 20 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 1 21 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 22 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 23 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 24 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 25 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 26 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 1 27 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 28 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 1 29 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 30 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 31 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 32 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 33 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 34 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 35 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 36 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 37 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 1 38 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 39 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 1 40 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 41 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 42 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 43 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 44 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 45 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 1 46 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 47 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 1 48 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 49 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 50 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 51 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 52 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 53 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 1 54 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 55 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 1 56 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 57 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 1 58 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 59 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 60 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 61 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 1 62 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 63 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 1 64 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 *65 I 0.12500000000000 0.12500000000000 0.12500000000000 126.904 > 2 66 I 0.37500000000000 0.12500000000000 0.12500000000000 126.904 > 2 67 I 0.62500000000000 0.12500000000000 0.12500000000000 126.904 > 2 68 I 0.87500000000000 0.12500000000000 0.12500000000000 126.904 > 2 69 I 0.12500000000000 0.37500000000000 0.12500000000000 126.904 > 2 70 I 0.37500000000000 0.37500000000000 0.12500000000000 126.904 > 2 71 I 0.62500000000000 0.37500000000000 0.12500000000000 126.904 > 2 72 I 0.87500000000000 0.37500000000000 0.12500000000000 126.904 > 2 73 I 0.12500000000000 0.62500000000000 0.12500000000000 126.904 > 2 74 I 0.37500000000000 0.62500000000000 0.12500000000000 126.904 > 2 75 I 0.62500000000000 0.62500000000000 0.12500000000000 126.904 > 2 76 I 0.87500000000000 0.62500000000000 0.12500000000000 126.904 > 2 77 I 0.12500000000000 0.87500000000000 0.12500000000000 126.904 > 2 78 I 0.37500000000000 0.87500000000000 0.12500000000000 126.904 > 2 79 I 0.62500000000000 0.87500000000000 0.12500000000000 126.904 > 2 80 I 0.87500000000000 0.87500000000000 0.12500000000000 126.904 > 2 81 I 0.12500000000000 0.12500000000000 0.37500000000000 126.904 > 2 82 I 0.37500000000000 0.12500000000000 0.37500000000000 126.904 > 2 83 I 0.62500000000000 0.12500000000000 0.37500000000000 126.904 > 2 84 I 0.87500000000000 0.12500000000000 0.37500000000000 126.904 > 2 85 I 0.12500000000000 0.37500000000000 0.37500000000000 126.904 > 2 86 I 0.37500000000000 0.37500000000000 0.37500000000000 126.904 > 2 87 I 0.62500000000000 0.37500000000000 0.37500000000000 126.904 > 2 88 I 0.87500000000000 0.37500000000000 0.37500000000000 126.904 > 2 89 I 0.12500000000000 0.62500000000000 0.37500000000000 126.904 > 2 90 I 0.37500000000000 0.62500000000000 0.37500000000000 126.904 > 2 91 I 0.62500000000000 0.62500000000000 0.37500000000000 126.904 > 2 92 I 0.87500000000000 0.62500000000000 0.37500000000000 126.904 > 2 93 I 0.12500000000000 0.87500000000000 0.37500000000000 126.904 > 2 94 I 0.37500000000000 0.87500000000000 0.37500000000000 126.904 > 2 95 I 0.62500000000000 0.87500000000000 0.37500000000000 126.904 > 2 96 I 0.87500000000000 0.87500000000000 0.37500000000000 126.904 > 2 97 I 0.12500000000000 0.12500000000000 0.62500000000000 126.904 > 2 98 I 0.37500000000000 0.12500000000000 0.62500000000000 126.904 > 2 99 I 0.62500000000000 0.12500000000000 0.62500000000000 126.904 > 2 100 I 0.87500000000000 0.12500000000000 0.62500000000000 126.904 > 2 101 I 0.12500000000000 0.37500000000000 0.62500000000000 126.904 > 2 102 I 0.37500000000000 0.37500000000000 0.62500000000000 126.904 > 2 103 I 0.62500000000000 0.37500000000000 0.62500000000000 126.904 > 2 104 I 0.87500000000000 0.37500000000000 0.62500000000000 126.904 > 2 105 I 0.12500000000000 0.62500000000000 0.62500000000000 126.904 > 2 106 I 0.37500000000000 0.62500000000000 0.62500000000000 126.904 > 2 107 I 0.62500000000000 0.62500000000000 0.62500000000000 126.904 > 2 108 I 0.87500000000000 0.62500000000000 0.62500000000000 126.904 > 2 109 I 0.12500000000000 0.87500000000000 0.62500000000000 126.904 > 2 110 I 0.37500000000000 0.87500000000000 0.62500000000000 126.904 > 2 111 I 0.62500000000000 0.87500000000000 0.62500000000000 126.904 > 2 112 I 0.87500000000000 0.87500000000000 0.62500000000000 126.904 > 2 113 I 0.12500000000000 0.12500000000000 0.87500000000000 126.904 > 2 114 I 0.37500000000000 0.12500000000000 0.87500000000000 126.904 > 2 115 I 0.62500000000000 0.12500000000000 0.87500000000000 126.904 > 2 116 I 0.87500000000000 0.12500000000000 0.87500000000000 126.904 > 2 117 I 0.12500000000000 0.37500000000000 0.87500000000000 126.904 > 2 118 I 0.37500000000000 0.37500000000000 0.87500000000000 126.904 > 2 119 I 0.62500000000000 0.37500000000000 0.87500000000000 126.904 > 2 120 I 0.87500000000000 0.37500000000000 0.87500000000000 126.904 > 2 121 I 0.12500000000000 0.62500000000000 0.87500000000000 126.904 > 2 122 I 0.37500000000000 0.62500000000000 0.87500000000000 126.904 > 2 123 I 0.62500000000000 0.62500000000000 0.87500000000000 126.904 > 2 124 I 0.87500000000000 0.62500000000000 0.87500000000000 126.904 > 2 125 I 0.12500000000000 0.87500000000000 0.87500000000000 126.904 > 2 126 I 0.37500000000000 0.87500000000000 0.87500000000000 126.904 > 2 127 I 0.62500000000000 0.87500000000000 0.87500000000000 126.904 > 2 128 I 0.87500000000000 0.87500000000000 0.87500000000000 126.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4018899 0.0000000 0.0000000 0.0000000 3.4018899 0.0000000 0.0000000 0.0000000 3.4018899 -------------------------- Born effective charges -------------------------- 1 Rb 1.2729387 0.0000000 0.0000000 0.0000000 1.2729387 0.0000000 0.0000000 0.0000000 1.2729387 2 I -1.2729387 0.0000000 0.0000000 0.0000000 -1.2729387 0.0000000 0.0000000 0.0000000 -1.2729387 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 1716/1716 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 56 Number of blocks in projector: 56 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (56, 54), data: False |-- (14, 14), data: True |-- (42, 40), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029 --------------------------------- 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 05:23:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:24]------------------------- 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 4.369982779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.369982779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.369982779999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.479931119999996 0.000000000000000 0.000000000000000 b 0.000000000000000 17.479931119999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.479931119999996 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 1 5 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 1 6 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 7 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 9 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 10 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 1 11 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 1 13 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 1 14 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 15 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 1 16 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 20 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 1 21 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 22 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 23 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 24 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 25 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 26 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 1 27 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 28 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 1 29 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 30 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 31 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 32 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 33 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 34 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 35 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 36 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 37 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 1 38 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 39 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 1 40 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 41 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 42 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 43 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 44 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 45 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 1 46 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 47 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 1 48 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 49 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 50 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 51 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 52 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 53 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 1 54 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 55 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 1 56 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 57 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 1 58 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 59 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 60 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 61 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 1 62 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 63 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 1 64 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 65 I 0.12500000000000 0.12500000000000 0.12500000000000 126.904 > 65 66 I 0.37500000000000 0.12500000000000 0.12500000000000 126.904 > 65 67 I 0.62500000000000 0.12500000000000 0.12500000000000 126.904 > 65 68 I 0.87500000000000 0.12500000000000 0.12500000000000 126.904 > 65 69 I 0.12500000000000 0.37500000000000 0.12500000000000 126.904 > 65 70 I 0.37500000000000 0.37500000000000 0.12500000000000 126.904 > 65 71 I 0.62500000000000 0.37500000000000 0.12500000000000 126.904 > 65 72 I 0.87500000000000 0.37500000000000 0.12500000000000 126.904 > 65 73 I 0.12500000000000 0.62500000000000 0.12500000000000 126.904 > 65 74 I 0.37500000000000 0.62500000000000 0.12500000000000 126.904 > 65 75 I 0.62500000000000 0.62500000000000 0.12500000000000 126.904 > 65 76 I 0.87500000000000 0.62500000000000 0.12500000000000 126.904 > 65 77 I 0.12500000000000 0.87500000000000 0.12500000000000 126.904 > 65 78 I 0.37500000000000 0.87500000000000 0.12500000000000 126.904 > 65 79 I 0.62500000000000 0.87500000000000 0.12500000000000 126.904 > 65 80 I 0.87500000000000 0.87500000000000 0.12500000000000 126.904 > 65 81 I 0.12500000000000 0.12500000000000 0.37500000000000 126.904 > 65 82 I 0.37500000000000 0.12500000000000 0.37500000000000 126.904 > 65 83 I 0.62500000000000 0.12500000000000 0.37500000000000 126.904 > 65 84 I 0.87500000000000 0.12500000000000 0.37500000000000 126.904 > 65 85 I 0.12500000000000 0.37500000000000 0.37500000000000 126.904 > 65 86 I 0.37500000000000 0.37500000000000 0.37500000000000 126.904 > 65 87 I 0.62500000000000 0.37500000000000 0.37500000000000 126.904 > 65 88 I 0.87500000000000 0.37500000000000 0.37500000000000 126.904 > 65 89 I 0.12500000000000 0.62500000000000 0.37500000000000 126.904 > 65 90 I 0.37500000000000 0.62500000000000 0.37500000000000 126.904 > 65 91 I 0.62500000000000 0.62500000000000 0.37500000000000 126.904 > 65 92 I 0.87500000000000 0.62500000000000 0.37500000000000 126.904 > 65 93 I 0.12500000000000 0.87500000000000 0.37500000000000 126.904 > 65 94 I 0.37500000000000 0.87500000000000 0.37500000000000 126.904 > 65 95 I 0.62500000000000 0.87500000000000 0.37500000000000 126.904 > 65 96 I 0.87500000000000 0.87500000000000 0.37500000000000 126.904 > 65 97 I 0.12500000000000 0.12500000000000 0.62500000000000 126.904 > 65 98 I 0.37500000000000 0.12500000000000 0.62500000000000 126.904 > 65 99 I 0.62500000000000 0.12500000000000 0.62500000000000 126.904 > 65 100 I 0.87500000000000 0.12500000000000 0.62500000000000 126.904 > 65 101 I 0.12500000000000 0.37500000000000 0.62500000000000 126.904 > 65 102 I 0.37500000000000 0.37500000000000 0.62500000000000 126.904 > 65 103 I 0.62500000000000 0.37500000000000 0.62500000000000 126.904 > 65 104 I 0.87500000000000 0.37500000000000 0.62500000000000 126.904 > 65 105 I 0.12500000000000 0.62500000000000 0.62500000000000 126.904 > 65 106 I 0.37500000000000 0.62500000000000 0.62500000000000 126.904 > 65 107 I 0.62500000000000 0.62500000000000 0.62500000000000 126.904 > 65 108 I 0.87500000000000 0.62500000000000 0.62500000000000 126.904 > 65 109 I 0.12500000000000 0.87500000000000 0.62500000000000 126.904 > 65 110 I 0.37500000000000 0.87500000000000 0.62500000000000 126.904 > 65 111 I 0.62500000000000 0.87500000000000 0.62500000000000 126.904 > 65 112 I 0.87500000000000 0.87500000000000 0.62500000000000 126.904 > 65 113 I 0.12500000000000 0.12500000000000 0.87500000000000 126.904 > 65 114 I 0.37500000000000 0.12500000000000 0.87500000000000 126.904 > 65 115 I 0.62500000000000 0.12500000000000 0.87500000000000 126.904 > 65 116 I 0.87500000000000 0.12500000000000 0.87500000000000 126.904 > 65 117 I 0.12500000000000 0.37500000000000 0.87500000000000 126.904 > 65 118 I 0.37500000000000 0.37500000000000 0.87500000000000 126.904 > 65 119 I 0.62500000000000 0.37500000000000 0.87500000000000 126.904 > 65 120 I 0.87500000000000 0.37500000000000 0.87500000000000 126.904 > 65 121 I 0.12500000000000 0.62500000000000 0.87500000000000 126.904 > 65 122 I 0.37500000000000 0.62500000000000 0.87500000000000 126.904 > 65 123 I 0.62500000000000 0.62500000000000 0.87500000000000 126.904 > 65 124 I 0.87500000000000 0.62500000000000 0.87500000000000 126.904 > 65 125 I 0.12500000000000 0.87500000000000 0.87500000000000 126.904 > 65 126 I 0.37500000000000 0.87500000000000 0.87500000000000 126.904 > 65 127 I 0.62500000000000 0.87500000000000 0.87500000000000 126.904 > 65 128 I 0.87500000000000 0.87500000000000 0.87500000000000 126.904 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4018899 0.0000000 0.0000000 0.0000000 3.4018899 0.0000000 0.0000000 0.0000000 3.4018899 -------------------------- Born effective charges -------------------------- 1 Rb 1.2729387 0.0000000 0.0000000 0.0000000 1.2729387 0.0000000 0.0000000 0.0000000 1.2729387 2 I -1.2729387 0.0000000 0.0000000 0.0000000 -1.2729387 0.0000000 0.0000000 0.0000000 -1.2729387 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 05:23:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.369982779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.369982779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.369982779999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.479931119999996 0.000000000000000 0.000000000000000 b 0.000000000000000 17.479931119999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.479931119999996 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 1 5 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 1 6 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 7 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 9 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 10 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 1 11 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 1 13 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 1 14 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 15 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 1 16 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.25000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 20 Rb 0.75000000000000 0.00000000000000 0.25000000000000 85.468 > 1 21 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 22 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 23 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 24 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 25 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 26 Rb 0.25000000000000 0.50000000000000 0.25000000000000 85.468 > 1 27 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 28 Rb 0.75000000000000 0.50000000000000 0.25000000000000 85.468 > 1 29 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 30 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 31 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 32 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 33 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 34 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 35 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 36 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 37 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 1 38 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 39 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 1 40 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 41 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 1 42 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 43 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 44 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 45 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 1 46 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 47 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 1 48 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 49 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 50 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 51 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 52 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 53 Rb 0.00000000000000 0.25000000000000 0.75000000000000 85.468 > 1 54 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 55 Rb 0.50000000000000 0.25000000000000 0.75000000000000 85.468 > 1 56 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 57 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 1 58 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 59 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 60 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 61 Rb 0.00000000000000 0.75000000000000 0.75000000000000 85.468 > 1 62 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 63 Rb 0.50000000000000 0.75000000000000 0.75000000000000 85.468 > 1 64 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 65 I 0.12500000000000 0.12500000000000 0.12500000000000 126.904 > 65 66 I 0.37500000000000 0.12500000000000 0.12500000000000 126.904 > 65 67 I 0.62500000000000 0.12500000000000 0.12500000000000 126.904 > 65 68 I 0.87500000000000 0.12500000000000 0.12500000000000 126.904 > 65 69 I 0.12500000000000 0.37500000000000 0.12500000000000 126.904 > 65 70 I 0.37500000000000 0.37500000000000 0.12500000000000 126.904 > 65 71 I 0.62500000000000 0.37500000000000 0.12500000000000 126.904 > 65 72 I 0.87500000000000 0.37500000000000 0.12500000000000 126.904 > 65 73 I 0.12500000000000 0.62500000000000 0.12500000000000 126.904 > 65 74 I 0.37500000000000 0.62500000000000 0.12500000000000 126.904 > 65 75 I 0.62500000000000 0.62500000000000 0.12500000000000 126.904 > 65 76 I 0.87500000000000 0.62500000000000 0.12500000000000 126.904 > 65 77 I 0.12500000000000 0.87500000000000 0.12500000000000 126.904 > 65 78 I 0.37500000000000 0.87500000000000 0.12500000000000 126.904 > 65 79 I 0.62500000000000 0.87500000000000 0.12500000000000 126.904 > 65 80 I 0.87500000000000 0.87500000000000 0.12500000000000 126.904 > 65 81 I 0.12500000000000 0.12500000000000 0.37500000000000 126.904 > 65 82 I 0.37500000000000 0.12500000000000 0.37500000000000 126.904 > 65 83 I 0.62500000000000 0.12500000000000 0.37500000000000 126.904 > 65 84 I 0.87500000000000 0.12500000000000 0.37500000000000 126.904 > 65 85 I 0.12500000000000 0.37500000000000 0.37500000000000 126.904 > 65 86 I 0.37500000000000 0.37500000000000 0.37500000000000 126.904 > 65 87 I 0.62500000000000 0.37500000000000 0.37500000000000 126.904 > 65 88 I 0.87500000000000 0.37500000000000 0.37500000000000 126.904 > 65 89 I 0.12500000000000 0.62500000000000 0.37500000000000 126.904 > 65 90 I 0.37500000000000 0.62500000000000 0.37500000000000 126.904 > 65 91 I 0.62500000000000 0.62500000000000 0.37500000000000 126.904 > 65 92 I 0.87500000000000 0.62500000000000 0.37500000000000 126.904 > 65 93 I 0.12500000000000 0.87500000000000 0.37500000000000 126.904 > 65 94 I 0.37500000000000 0.87500000000000 0.37500000000000 126.904 > 65 95 I 0.62500000000000 0.87500000000000 0.37500000000000 126.904 > 65 96 I 0.87500000000000 0.87500000000000 0.37500000000000 126.904 > 65 97 I 0.12500000000000 0.12500000000000 0.62500000000000 126.904 > 65 98 I 0.37500000000000 0.12500000000000 0.62500000000000 126.904 > 65 99 I 0.62500000000000 0.12500000000000 0.62500000000000 126.904 > 65 100 I 0.87500000000000 0.12500000000000 0.62500000000000 126.904 > 65 101 I 0.12500000000000 0.37500000000000 0.62500000000000 126.904 > 65 102 I 0.37500000000000 0.37500000000000 0.62500000000000 126.904 > 65 103 I 0.62500000000000 0.37500000000000 0.62500000000000 126.904 > 65 104 I 0.87500000000000 0.37500000000000 0.62500000000000 126.904 > 65 105 I 0.12500000000000 0.62500000000000 0.62500000000000 126.904 > 65 106 I 0.37500000000000 0.62500000000000 0.62500000000000 126.904 > 65 107 I 0.62500000000000 0.62500000000000 0.62500000000000 126.904 > 65 108 I 0.87500000000000 0.62500000000000 0.62500000000000 126.904 > 65 109 I 0.12500000000000 0.87500000000000 0.62500000000000 126.904 > 65 110 I 0.37500000000000 0.87500000000000 0.62500000000000 126.904 > 65 111 I 0.62500000000000 0.87500000000000 0.62500000000000 126.904 > 65 112 I 0.87500000000000 0.87500000000000 0.62500000000000 126.904 > 65 113 I 0.12500000000000 0.12500000000000 0.87500000000000 126.904 > 65 114 I 0.37500000000000 0.12500000000000 0.87500000000000 126.904 > 65 115 I 0.62500000000000 0.12500000000000 0.87500000000000 126.904 > 65 116 I 0.87500000000000 0.12500000000000 0.87500000000000 126.904 > 65 117 I 0.12500000000000 0.37500000000000 0.87500000000000 126.904 > 65 118 I 0.37500000000000 0.37500000000000 0.87500000000000 126.904 > 65 119 I 0.62500000000000 0.37500000000000 0.87500000000000 126.904 > 65 120 I 0.87500000000000 0.37500000000000 0.87500000000000 126.904 > 65 121 I 0.12500000000000 0.62500000000000 0.87500000000000 126.904 > 65 122 I 0.37500000000000 0.62500000000000 0.87500000000000 126.904 > 65 123 I 0.62500000000000 0.62500000000000 0.87500000000000 126.904 > 65 124 I 0.87500000000000 0.62500000000000 0.87500000000000 126.904 > 65 125 I 0.12500000000000 0.87500000000000 0.87500000000000 126.904 > 65 126 I 0.37500000000000 0.87500000000000 0.87500000000000 126.904 > 65 127 I 0.62500000000000 0.87500000000000 0.87500000000000 126.904 > 65 128 I 0.87500000000000 0.87500000000000 0.87500000000000 126.904 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4018899 0.0000000 0.0000000 0.0000000 3.4018899 0.0000000 0.0000000 0.0000000 3.4018899 -------------------------- Born effective charges -------------------------- 1 Rb 1.2729387 0.0000000 0.0000000 0.0000000 1.2729387 0.0000000 0.0000000 0.0000000 1.2729387 2 I -1.2729387 0.0000000 0.0000000 0.0000000 -1.2729387 0.0000000 0.0000000 0.0000000 -1.2729387 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 56 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 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 11.541 0.000 0.000) 11.541 0.242 ( 11.541 0.000 0.000) 11.541 0.546 ( 25.636 0.000 0.000) 25.636 1.845 ( -2.105 0.000 0.000) 2.105 1.845 ( -2.105 0.000 0.000) 2.105 2.895 ( -0.817 0.000 0.000) 0.817 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 11.157 0.000 0.000) 11.157 0.478 ( 11.157 0.000 0.000) 11.157 1.055 ( 23.135 0.000 0.000) 23.135 1.780 ( -4.108 0.000 0.000) 4.108 1.780 ( -4.108 0.000 0.000) 4.108 2.867 ( -1.949 0.000 0.000) 1.949 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 10.586 0.000 0.000) 10.586 0.705 ( 10.586 0.000 0.000) 10.586 1.500 ( 19.412 0.000 0.000) 19.412 1.676 ( -5.855 0.000 0.000) 5.855 1.676 ( -5.855 0.000 0.000) 5.855 2.811 ( -3.436 0.000 0.000) 3.436 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 9.663 0.000 0.000) 9.663 0.917 ( 9.663 0.000 0.000) 9.663 1.540 ( -7.007 0.000 0.000) 7.007 1.540 ( -7.007 0.000 0.000) 7.007 1.856 ( 14.548 0.000 0.000) 14.548 2.725 ( -4.721 0.000 0.000) 4.721 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 6.315 0.000 0.000) 6.315 1.093 ( 6.315 0.000 0.000) 6.315 1.400 ( -5.467 0.000 0.000) 5.467 1.400 ( -5.467 0.000 0.000) 5.467 2.085 ( 6.541 0.000 0.000) 6.541 2.633 ( -3.240 0.000 0.000) 3.240 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 7.756 7.756 0.000) 10.968 0.473 ( 10.902 10.902 0.000) 15.417 0.687 ( 15.790 15.790 0.000) 22.331 1.823 ( -2.078 -2.078 0.000) 2.939 1.910 ( 1.835 1.835 0.000) 2.595 2.827 ( -3.699 -3.699 0.000) 5.231 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 9.573 4.000 0.000) 10.375 0.650 ( 8.040 12.963 0.000) 15.254 1.103 ( 21.096 5.006 0.000) 21.682 1.759 ( -4.041 -1.984 0.000) 4.502 1.881 ( -3.997 7.471 0.000) 8.473 2.770 ( -2.191 -8.076 0.000) 8.368 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 9.676 1.785 0.000) 9.839 0.826 ( 8.782 10.057 0.000) 13.351 1.516 ( 18.113 1.835 0.000) 18.206 1.657 ( -5.725 -1.788 0.000) 5.997 1.767 ( -6.404 7.828 0.000) 10.113 2.720 ( -2.816 -8.298 0.000) 8.763 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 9.031 0.312 0.000) 9.037 1.011 ( 8.916 8.085 0.000) 12.036 1.525 ( -6.774 -1.429 0.000) 6.923 1.607 ( -7.572 5.805 0.000) 9.540 1.862 ( 13.611 0.863 0.000) 13.639 2.649 ( -3.969 -7.015 0.000) 8.060 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.830 -0.810 0.000) 5.886 1.184 ( 6.749 7.813 0.000) 10.324 1.391 ( -5.107 -0.815 0.000) 5.172 1.451 ( -6.388 4.519 0.000) 7.825 2.079 ( 6.210 -0.423 0.000) 6.224 2.570 ( -2.859 -5.811 0.000) 6.476 ======================= Grid point 24 (12/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 6.352 6.352 0.000) 8.984 0.892 ( 9.037 9.037 0.000) 12.781 1.291 ( 13.010 13.010 0.000) 18.399 1.698 ( -3.820 -3.820 0.000) 5.402 1.997 ( 2.167 2.167 0.000) 3.065 2.595 ( -7.310 -7.310 0.000) 10.338 ======================= Grid point 25 (13/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 7.296 3.223 0.000) 7.977 1.048 ( 6.885 9.885 0.000) 12.046 1.591 ( 14.412 5.739 0.000) 15.512 1.603 ( -5.309 -3.382 0.000) 6.294 1.950 ( -5.864 8.712 0.000) 10.501 2.495 ( -2.632 -12.517 0.000) 12.791 ======================= Grid point 26 (14/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 7.197 0.606 0.000) 7.223 1.197 ( 7.601 8.550 0.000) 11.440 1.483 ( -6.049 -2.612 0.000) 6.589 1.744 ( -6.389 6.481 0.000) 9.101 1.908 ( 8.780 3.895 0.000) 9.605 2.454 ( -1.915 -11.034 0.000) 11.198 ======================= Grid point 27 (15/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 4.446 -1.551 0.000) 4.708 1.363 ( 8.061 8.055 0.000) 11.396 1.368 ( -4.083 -1.383 0.000) 4.311 1.566 ( -8.698 5.910 0.000) 10.515 2.077 ( 5.148 0.520 0.000) 5.174 2.411 ( -1.729 -8.655 0.000) 8.826 ======================= Grid point 36 (16/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 4.162 4.162 0.000) 5.886 1.214 ( 6.357 6.357 0.000) 8.991 1.519 ( -4.529 -4.529 0.000) 6.405 1.751 ( 8.759 8.759 0.000) 12.387 2.087 ( 2.180 2.180 0.000) 3.083 2.245 ( -8.924 -8.924 0.000) 12.620 ======================= Grid point 37 (17/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 4.359 0.870 0.000) 4.444 1.337 ( 6.056 4.857 0.000) 7.763 1.420 ( -4.762 -3.242 0.000) 5.760 1.853 ( -5.011 3.268 0.000) 5.982 2.013 ( 1.829 5.191 0.000) 5.504 2.231 ( 2.054 -8.743 0.000) 8.981 ======================= Grid point 38 (18/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 2.459 -2.002 0.000) 3.172 1.337 ( -2.635 -1.506 0.000) 3.035 1.479 ( 7.670 2.860 0.000) 8.186 1.663 ( -9.603 2.397 0.000) 9.898 2.109 ( 3.575 2.574 0.000) 4.406 2.251 ( 0.006 -5.560 0.000) 5.560 ======================= Grid point 48 (19/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.964 0.964 0.000) 1.363 1.354 ( -2.913 -2.913 0.000) 4.119 1.417 ( 3.408 3.408 0.000) 4.820 1.810 ( -7.273 -7.273 0.000) 10.286 2.099 ( 3.833 3.833 0.000) 5.420 2.173 ( 1.823 1.823 0.000) 2.578 ======================= Grid point 49 (20/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.488 -1.793 0.000) 1.858 1.309 ( -1.246 -1.139 0.000) 1.689 1.500 ( 4.885 -0.052 0.000) 4.886 1.641 ( -7.536 -3.840 0.000) 8.458 2.171 ( 2.437 2.963 0.000) 3.837 2.206 ( 0.607 0.573 0.000) 0.835 ======================= Grid point 60 (21/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.736 -0.736 0.000) 1.041 1.292 ( -0.421 -0.421 0.000) 0.595 1.504 ( 0.952 0.952 0.000) 1.346 1.553 ( -3.680 -3.680 0.000) 5.204 2.220 ( 1.485 1.485 0.000) 2.100 2.228 ( 0.709 0.709 0.000) 1.003 ======================= Grid point 133 (22/56) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 8.094 8.094 8.094) 14.019 0.528 ( 8.094 8.094 8.094) 14.019 0.793 ( 11.683 11.683 11.683) 20.236 1.886 ( 0.449 0.449 0.449) 0.778 1.886 ( 0.449 0.449 0.449) 0.778 2.760 ( -4.569 -4.569 -4.569) 7.914 ======================= Grid point 134 (23/56) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 7.690 7.429 7.429) 13.020 0.702 ( 7.002 8.023 8.023) 13.333 1.144 ( 19.280 4.375 4.375) 20.248 1.818 ( -4.235 1.735 1.735) 4.894 1.886 ( -3.161 2.843 2.843) 5.114 2.685 ( -2.598 -7.274 -7.274) 10.611 ======================= Grid point 135 (24/56) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 8.659 5.648 5.648) 11.781 0.852 ( 7.559 6.109 6.109) 11.479 1.530 ( 16.932 1.511 1.511) 17.066 1.713 ( -5.793 1.767 1.767) 6.309 1.778 ( -6.425 3.823 3.823) 8.397 2.638 ( -2.288 -7.551 -7.551) 10.922 ======================= Grid point 136 (25/56) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 8.130 4.293 4.293) 10.147 1.017 ( 8.516 4.433 4.433) 10.574 1.582 ( -6.708 1.969 1.969) 7.263 1.602 ( -7.872 2.459 2.459) 8.606 1.867 ( 12.814 0.582 0.582) 12.840 2.580 ( -3.284 -6.369 -6.369) 9.587 ======================= Grid point 137 (26/56) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 5.842 3.704 3.704) 7.847 1.178 ( 6.605 3.635 3.635) 8.369 1.438 ( -6.706 1.665 1.665) 7.107 1.448 ( -5.230 2.261 2.261) 6.130 2.072 ( 5.931 -0.521 -0.521) 5.977 2.512 ( -2.529 -5.288 -5.288) 7.895 ======================= Grid point 145 (27/56) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 5.402 5.402 11.109) 13.482 0.920 ( 8.720 8.720 2.637) 12.611 1.313 ( 11.991 11.991 2.402) 17.128 1.777 ( -3.844 -3.844 6.555) 8.516 1.975 ( 2.279 2.279 -2.101) 3.848 2.522 ( -6.950 -6.950 -6.520) 11.795 ======================= Grid point 146 (28/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 6.375 3.083 9.902) 12.174 1.068 ( 6.418 9.951 1.870) 11.988 1.594 ( 13.096 4.934 0.632) 14.009 1.680 ( -4.915 -3.034 6.527) 8.716 1.933 ( -5.661 8.395 -1.559) 10.245 2.431 ( -2.014 -11.573 -5.887) 13.139 ======================= Grid point 147 (29/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 6.638 0.873 8.681) 10.963 1.207 ( 7.092 8.813 0.926) 11.350 1.549 ( -6.413 -2.490 5.957) 9.100 1.732 ( -6.580 6.623 -1.127) 9.404 1.902 ( 8.791 3.261 -0.431) 9.386 2.403 ( -1.361 -9.992 -4.692) 11.123 ======================= Grid point 148 (30/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 4.732 -1.207 8.472) 9.779 1.359 ( 6.975 7.833 -0.093) 10.489 1.425 ( -4.477 -0.584 4.753) 6.556 1.561 ( -7.955 5.998 -0.315) 9.968 2.067 ( 5.016 0.298 -0.873) 5.100 2.369 ( -1.536 -7.816 -3.925) 8.880 ======================= Grid point 157 (31/56) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 3.876 3.876 9.662) 11.109 1.233 ( 6.227 6.227 1.850) 8.999 1.591 ( -4.565 -4.565 6.399) 9.090 1.747 ( 8.262 8.262 -0.193) 11.685 2.070 ( 2.285 2.285 -1.612) 3.611 2.198 ( -8.101 -8.101 -4.336) 12.249 ======================= Grid point 158 (32/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 4.129 1.126 9.218) 10.163 1.352 ( 5.651 5.006 1.391) 7.677 1.489 ( -4.993 -3.239 6.109) 8.529 1.841 ( -5.123 3.185 -1.030) 6.120 1.997 ( 2.312 4.877 -1.503) 5.603 2.204 ( 2.323 -7.601 -2.533) 8.342 ======================= Grid point 159 (33/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 2.611 -1.586 9.196) 9.690 1.392 ( -2.842 -1.112 4.708) 5.611 1.491 ( 7.047 3.090 1.259) 7.797 1.661 ( -9.063 2.584 -0.136) 9.426 2.095 ( 3.591 2.420 -1.333) 4.531 2.226 ( -0.007 -4.842 -2.350) 5.382 ======================= Grid point 169 (34/56) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 1.142 1.142 9.642) 9.776 1.420 ( -3.057 -3.057 5.937) 7.344 1.433 ( 3.370 3.370 1.520) 5.002 1.803 ( -6.666 -6.666 -0.593) 9.446 2.081 ( 3.950 3.950 -1.609) 5.813 2.158 ( 1.837 1.837 -1.391) 2.946 ======================= Grid point 170 (35/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.581 -1.448 9.902) 10.025 1.370 ( -1.418 -0.836 5.487) 5.728 1.516 ( 4.801 0.021 1.473) 5.022 1.647 ( -7.113 -3.349 0.583) 7.884 2.155 ( 2.511 2.968 -1.492) 4.164 2.190 ( 0.510 0.774 -1.510) 1.772 ======================= Grid point 181 (36/56) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.601 -0.601 10.334) 10.369 1.358 ( -0.302 -0.302 5.983) 5.998 1.520 ( 0.966 0.966 1.505) 2.032 1.567 ( -3.440 -3.440 1.332) 5.044 2.205 ( 1.527 1.527 -1.432) 2.592 2.213 ( 0.705 0.705 -1.388) 1.709 ======================= Grid point 266 (37/56) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 6.840 6.840 6.840) 11.848 0.997 ( 6.840 6.840 6.840) 11.848 1.415 ( 8.058 8.058 8.058) 13.958 1.911 ( 0.411 0.411 0.411) 0.711 1.911 ( 0.411 0.411 0.411) 0.711 2.362 ( -7.624 -7.624 -7.624) 13.206 ======================= Grid point 267 (38/56) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 6.004 6.866 6.866) 11.416 1.131 ( 4.727 6.614 6.614) 10.480 1.630 ( 11.043 3.259 3.259) 11.966 1.815 ( -5.253 2.965 2.965) 6.721 1.911 ( -4.853 2.072 2.072) 5.669 2.268 ( -0.883 -9.297 -9.297) 13.177 ======================= Grid point 268 (39/56) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 4.953 5.398 5.398) 9.100 1.242 ( 6.473 5.843 5.843) 10.497 1.697 ( -5.960 3.394 3.394) 7.653 1.699 ( -7.515 1.807 1.807) 7.937 1.902 ( 7.954 0.975 0.975) 8.073 2.274 ( 0.238 -7.259 -7.259) 10.269 ======================= Grid point 269 (40/56) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 6.390 3.960 3.960) 8.496 1.367 ( 4.901 5.082 5.082) 8.700 1.520 ( -8.198 2.040 2.040) 8.691 1.578 ( -4.722 3.797 3.797) 7.151 2.049 ( 4.524 -0.539 -0.539) 4.588 2.263 ( -0.931 -5.692 -5.692) 8.104 ======================= Grid point 278 (41/56) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 3.790 3.790 10.743) 12.006 1.288 ( 5.872 5.872 3.370) 8.962 1.726 ( 2.734 2.734 2.963) 4.871 1.780 ( -0.633 -0.633 6.467) 6.529 2.021 ( 2.568 2.568 -3.116) 4.785 2.076 ( -5.903 -5.903 -7.006) 10.898 ======================= Grid point 279 (42/56) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 3.669 1.955 10.630) 11.414 1.394 ( 4.934 5.459 2.691) 7.835 1.642 ( -5.853 -3.244 7.482) 10.037 1.816 ( -5.387 3.171 -1.066) 6.341 1.957 ( 3.888 3.861 -1.964) 5.820 2.134 ( 2.924 -4.883 -3.937) 6.921 ======================= Grid point 280 (43/56) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 3.269 -0.468 10.453) 10.962 1.485 ( 0.950 1.990 3.333) 3.996 1.546 ( 0.092 1.993 3.760) 4.257 1.669 ( -6.711 2.958 1.671) 7.522 2.059 ( 3.527 1.717 -1.909) 4.363 2.162 ( 0.043 -3.222 -3.505) 4.761 ======================= Grid point 290 (44/56) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 1.587 1.587 11.599) 11.814 1.478 ( 3.267 3.267 2.810) 5.408 1.569 ( -3.419 -3.419 7.246) 8.712 1.794 ( -4.836 -4.836 0.272) 6.845 2.037 ( 4.030 4.030 -2.399) 6.184 2.116 ( 1.893 1.893 -2.690) 3.795 ======================= Grid point 291 (45/56) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 0.758 -0.667 11.845) 11.888 1.501 ( -1.508 0.572 5.795) 6.015 1.566 ( 4.165 -0.237 3.517) 5.457 1.674 ( -5.836 -2.168 2.540) 6.724 2.112 ( 2.556 2.899 -2.573) 4.643 2.145 ( 0.385 1.117 -2.686) 2.935 ======================= Grid point 302 (46/56) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -0.330 -0.330 12.504) 12.512 1.513 ( 0.287 0.287 7.898) 7.908 1.565 ( 0.992 0.992 2.749) 3.086 1.612 ( -3.094 -3.094 3.299) 5.480 2.162 ( 1.581 1.581 -2.634) 3.455 2.171 ( 0.700 0.700 -2.631) 2.811 ======================= Grid point 399 (47/56) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 5.060 5.060 5.060) 8.765 1.370 ( 5.060 5.060 5.060) 8.765 1.773 ( 2.190 2.190 2.190) 3.794 1.928 ( -4.073 -4.073 -4.073) 7.054 1.942 ( 0.520 0.520 0.520) 0.900 1.942 ( 0.520 0.520 0.520) 0.900 ======================= Grid point 400 (48/56) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 2.354 4.975 4.975) 7.419 1.469 ( 4.984 4.831 4.831) 8.457 1.716 ( -6.375 -1.210 -1.210) 6.600 1.843 ( -5.059 3.384 3.384) 6.964 1.939 ( 4.861 0.970 0.970) 5.051 2.055 ( 3.740 -2.980 -2.980) 5.635 ======================= Grid point 401 (49/56) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 3.214 3.511 3.511) 5.915 1.569 ( 3.960 4.318 4.318) 7.278 1.588 ( -5.392 1.227 1.227) 5.664 1.742 ( -4.017 3.820 3.820) 6.732 2.031 ( 2.989 -0.326 -0.326) 3.024 2.096 ( 0.454 -2.265 -2.265) 3.236 ======================= Grid point 411 (50/56) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 2.381 2.381 8.117) 8.788 1.547 ( 3.114 3.114 3.745) 5.781 1.662 ( -3.000 -3.000 1.154) 4.396 1.851 ( -2.783 -2.783 5.300) 6.602 1.993 ( 3.324 3.324 -1.443) 4.917 2.048 ( 2.025 2.025 -3.751) 4.719 ======================= Grid point 412 (51/56) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.527 1.208 7.336) 7.453 1.593 ( -0.708 1.208 3.738) 3.991 1.639 ( 2.378 0.854 3.311) 4.165 1.773 ( -3.565 -0.934 6.269) 7.272 2.055 ( 2.050 2.290 -2.674) 4.074 2.083 ( 0.729 0.844 -3.069) 3.265 ======================= Grid point 423 (52/56) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.184 0.184 9.129) 9.133 1.632 ( 0.993 0.993 3.575) 3.841 1.637 ( 0.531 0.531 4.308) 4.373 1.731 ( -2.232 -2.232 7.468) 8.107 2.099 ( 1.404 1.404 -3.337) 3.883 2.106 ( 0.715 0.715 -3.562) 3.703 ======================= Grid point 532 (53/56) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 3.336 3.336 3.336) 5.779 1.631 ( 3.336 3.336 3.336) 5.779 1.658 ( -0.635 -0.635 -0.635) 1.099 1.963 ( 0.067 0.067 0.067) 0.117 1.963 ( 0.067 0.067 0.067) 0.117 1.990 ( 1.234 1.234 1.234) 2.137 ======================= Grid point 533 (54/56) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -0.252 2.785 2.785) 3.947 1.655 ( 0.002 2.898 2.898) 4.099 1.713 ( 3.141 2.581 2.581) 4.816 1.879 ( -3.199 2.599 2.599) 4.873 2.013 ( 1.035 -0.833 -0.833) 1.568 2.034 ( 1.548 -1.216 -1.216) 2.314 ======================= Grid point 544 (55/56) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.674 1.674 3.923) 4.583 1.710 ( 0.937 0.937 3.866) 4.087 1.734 ( 0.536 0.536 4.410) 4.475 1.872 ( -1.614 -1.614 5.555) 6.006 2.027 ( 0.774 0.774 -3.940) 4.089 2.029 ( 0.504 0.504 -3.106) 3.186 ======================= Grid point 665 (56/56) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 2.631 2.631 2.631) 4.556 1.783 ( 1.418 1.418 1.418) 2.456 1.783 ( 1.418 1.418 1.418) 2.456 1.952 ( -0.294 -0.294 -0.294) 0.509 1.952 ( -0.294 -0.294 -0.294) 0.509 1.980 ( -1.384 -1.384 -1.384) 2.397 =================== 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 3/7986 10.0 50.421 50.421 50.421 0.000 -0.000 0.000 3/7986 20.0 13.504 13.504 13.504 0.000 -0.000 0.000 3/7986 30.0 9.122 9.122 9.122 0.000 -0.000 0.000 3/7986 40.0 7.141 7.141 7.141 0.000 -0.000 0.000 3/7986 50.0 5.889 5.889 5.889 0.000 -0.000 0.000 3/7986 60.0 5.009 5.009 5.009 0.000 -0.000 0.000 3/7986 70.0 4.356 4.356 4.356 0.000 -0.000 0.000 3/7986 80.0 3.851 3.851 3.851 0.000 -0.000 0.000 3/7986 90.0 3.450 3.450 3.450 0.000 -0.000 0.000 3/7986 100.0 3.124 3.124 3.124 0.000 -0.000 0.000 3/7986 110.0 2.854 2.854 2.854 0.000 -0.000 0.000 3/7986 120.0 2.627 2.627 2.627 0.000 -0.000 0.000 3/7986 130.0 2.433 2.433 2.433 0.000 -0.000 0.000 3/7986 140.0 2.265 2.265 2.265 0.000 -0.000 0.000 3/7986 150.0 2.119 2.119 2.119 0.000 -0.000 0.000 3/7986 160.0 1.991 1.991 1.991 0.000 -0.000 0.000 3/7986 170.0 1.877 1.877 1.877 0.000 -0.000 0.000 3/7986 180.0 1.775 1.775 1.775 0.000 -0.000 0.000 3/7986 190.0 1.684 1.684 1.684 0.000 -0.000 0.000 3/7986 200.0 1.602 1.602 1.602 0.000 -0.000 0.000 3/7986 210.0 1.527 1.527 1.527 0.000 -0.000 0.000 3/7986 220.0 1.459 1.459 1.459 0.000 -0.000 0.000 3/7986 230.0 1.397 1.397 1.397 0.000 -0.000 0.000 3/7986 240.0 1.340 1.340 1.340 0.000 -0.000 0.000 3/7986 250.0 1.287 1.287 1.287 0.000 -0.000 0.000 3/7986 260.0 1.239 1.239 1.239 0.000 -0.000 0.000 3/7986 270.0 1.194 1.194 1.194 0.000 -0.000 0.000 3/7986 280.0 1.152 1.152 1.152 0.000 -0.000 0.000 3/7986 290.0 1.112 1.112 1.112 0.000 -0.000 0.000 3/7986 300.0 1.076 1.076 1.076 0.000 -0.000 0.000 3/7986 310.0 1.042 1.042 1.042 0.000 -0.000 0.000 3/7986 320.0 1.010 1.010 1.010 0.000 -0.000 0.000 3/7986 330.0 0.979 0.979 0.979 0.000 -0.000 0.000 3/7986 340.0 0.951 0.951 0.951 0.000 -0.000 0.000 3/7986 350.0 0.924 0.924 0.924 0.000 -0.000 0.000 3/7986 360.0 0.899 0.899 0.899 0.000 -0.000 0.000 3/7986 370.0 0.875 0.875 0.875 0.000 -0.000 0.000 3/7986 380.0 0.852 0.852 0.852 0.000 -0.000 0.000 3/7986 390.0 0.830 0.830 0.830 0.000 -0.000 0.000 3/7986 400.0 0.810 0.810 0.810 0.000 -0.000 0.000 3/7986 410.0 0.790 0.790 0.790 0.000 -0.000 0.000 3/7986 420.0 0.772 0.772 0.772 0.000 -0.000 0.000 3/7986 430.0 0.754 0.754 0.754 0.000 -0.000 0.000 3/7986 440.0 0.737 0.737 0.737 0.000 -0.000 0.000 3/7986 450.0 0.721 0.721 0.721 0.000 -0.000 0.000 3/7986 460.0 0.705 0.705 0.705 0.000 -0.000 0.000 3/7986 470.0 0.690 0.690 0.690 0.000 -0.000 0.000 3/7986 480.0 0.676 0.676 0.676 0.000 -0.000 0.000 3/7986 490.0 0.662 0.662 0.662 0.000 -0.000 0.000 3/7986 500.0 0.649 0.649 0.649 0.000 -0.000 0.000 3/7986 510.0 0.637 0.637 0.637 0.000 -0.000 0.000 3/7986 520.0 0.624 0.624 0.624 0.000 -0.000 0.000 3/7986 530.0 0.613 0.613 0.613 0.000 -0.000 0.000 3/7986 540.0 0.601 0.601 0.601 0.000 -0.000 0.000 3/7986 550.0 0.591 0.591 0.591 0.000 -0.000 0.000 3/7986 560.0 0.580 0.580 0.580 0.000 -0.000 0.000 3/7986 570.0 0.570 0.570 0.570 0.000 -0.000 0.000 3/7986 580.0 0.560 0.560 0.560 0.000 -0.000 0.000 3/7986 590.0 0.551 0.551 0.551 0.000 -0.000 0.000 3/7986 600.0 0.542 0.542 0.542 0.000 -0.000 0.000 3/7986 610.0 0.533 0.533 0.533 0.000 -0.000 0.000 3/7986 620.0 0.524 0.524 0.524 0.000 -0.000 0.000 3/7986 630.0 0.516 0.516 0.516 0.000 -0.000 0.000 3/7986 640.0 0.508 0.508 0.508 0.000 -0.000 0.000 3/7986 650.0 0.500 0.500 0.500 0.000 -0.000 0.000 3/7986 660.0 0.493 0.493 0.493 0.000 -0.000 0.000 3/7986 670.0 0.485 0.485 0.485 0.000 -0.000 0.000 3/7986 680.0 0.478 0.478 0.478 0.000 -0.000 0.000 3/7986 690.0 0.471 0.471 0.471 0.000 -0.000 0.000 3/7986 700.0 0.465 0.465 0.465 0.000 -0.000 0.000 3/7986 710.0 0.458 0.458 0.458 0.000 -0.000 0.000 3/7986 720.0 0.452 0.452 0.452 0.000 -0.000 0.000 3/7986 730.0 0.446 0.446 0.446 0.000 -0.000 0.000 3/7986 740.0 0.440 0.440 0.440 0.000 -0.000 0.000 3/7986 750.0 0.434 0.434 0.434 0.000 -0.000 0.000 3/7986 760.0 0.428 0.428 0.428 0.000 -0.000 0.000 3/7986 770.0 0.423 0.423 0.423 0.000 -0.000 0.000 3/7986 780.0 0.417 0.417 0.417 0.000 -0.000 0.000 3/7986 790.0 0.412 0.412 0.412 0.000 -0.000 0.000 3/7986 800.0 0.407 0.407 0.407 0.000 -0.000 0.000 3/7986 810.0 0.402 0.402 0.402 0.000 -0.000 0.000 3/7986 820.0 0.397 0.397 0.397 0.000 -0.000 0.000 3/7986 830.0 0.392 0.392 0.392 0.000 -0.000 0.000 3/7986 840.0 0.388 0.388 0.388 0.000 -0.000 0.000 3/7986 850.0 0.383 0.383 0.383 0.000 -0.000 0.000 3/7986 860.0 0.379 0.379 0.379 0.000 -0.000 0.000 3/7986 870.0 0.374 0.374 0.374 0.000 -0.000 0.000 3/7986 880.0 0.370 0.370 0.370 0.000 -0.000 0.000 3/7986 890.0 0.366 0.366 0.366 0.000 -0.000 0.000 3/7986 900.0 0.362 0.362 0.362 0.000 -0.000 0.000 3/7986 910.0 0.358 0.358 0.358 0.000 -0.000 0.000 3/7986 920.0 0.354 0.354 0.354 0.000 -0.000 0.000 3/7986 930.0 0.350 0.350 0.350 0.000 -0.000 0.000 3/7986 940.0 0.347 0.347 0.347 0.000 -0.000 0.000 3/7986 950.0 0.343 0.343 0.343 0.000 -0.000 0.000 3/7986 960.0 0.339 0.339 0.339 0.000 -0.000 0.000 3/7986 970.0 0.336 0.336 0.336 0.000 -0.000 0.000 3/7986 980.0 0.333 0.333 0.333 0.000 -0.000 0.000 3/7986 990.0 0.329 0.329 0.329 0.000 -0.000 0.000 3/7986 1000.0 0.326 0.326 0.326 0.000 -0.000 0.000 3/7986 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|