----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:37:33]------------------------- 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: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.915406810000000 3.915406810000000 b 3.915406810000000 0.000000000000000 3.915406810000000 c 3.915406810000000 3.915406810000000 0.000000000000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 *2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.830813620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.830813620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.830813620000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 3 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 4 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 *5 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 6 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 3 7 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 8 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 3 9 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 10 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 3 11 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 12 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 3 *13 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 4 14 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 4 15 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 4 16 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.661627240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.661627240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.661627240000000 Atomic positions (fractional): *1 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 10 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 11 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 12 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 13 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 14 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 15 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 16 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 21 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 22 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 23 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 1 24 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 25 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 1 26 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 1 27 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 1 28 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 1 29 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 1 30 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 1 31 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 1 32 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 1 *33 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 2 34 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 2 35 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 2 36 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 2 37 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 2 38 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 2 39 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 2 40 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 2 41 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 3 42 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 3 43 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 3 44 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 3 45 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 3 46 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 3 47 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 3 48 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 3 49 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 2 50 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 2 51 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 2 52 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 2 53 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 2 54 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 2 55 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 2 56 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 2 57 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 3 58 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 3 59 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 3 60 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 3 61 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 3 62 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 3 63 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 3 64 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 3 65 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 2 66 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 2 67 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 2 68 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 2 69 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 2 70 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 2 71 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 2 72 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 2 73 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 3 74 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 3 75 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 3 76 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 3 77 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 3 78 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 3 79 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 3 80 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 3 81 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 2 82 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 2 83 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 2 84 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 2 85 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 2 86 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 2 87 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 2 88 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 2 89 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 3 90 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 3 91 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 3 92 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 3 93 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 3 94 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 3 95 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 3 96 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 3 *97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 4 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 4 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 4 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 4 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 4 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 4 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 4 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 4 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 4 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 4 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 4 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 4 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 4 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 4 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 4 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 4 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 4 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 4 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 4 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 4 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 4 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 4 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 4 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 4 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 4 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 4 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 4 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 4 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 4 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 4 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 4 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8064672 0.0000000 0.0000000 0.0000000 10.8064672 0.0000000 0.0000000 0.0000000 10.8064672 -------------------------- Born effective charges -------------------------- 1 Rb 0.9638897 0.0000000 0.0000000 0.0000000 0.9638897 0.0000000 0.0000000 0.0000000 0.9638897 2 Na 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 3 Na 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 4 Sb -3.2022566 0.0000000 0.0000000 0.0000000 -3.2022566 0.0000000 0.0000000 0.0000000 -3.2022566 ---------------------------------------------------------------------------- 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: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 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: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.033 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.037 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 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: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), 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 2026-01-09 04:37:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:37:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.915406810000000 3.915406810000000 b 3.915406810000000 0.000000000000000 3.915406810000000 c 3.915406810000000 3.915406810000000 0.000000000000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.661627240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.661627240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.661627240000000 Atomic positions (fractional): 1 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 10 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 11 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 12 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 13 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 14 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 15 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 16 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 21 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 22 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 23 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 1 24 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 25 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 1 26 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 1 27 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 1 28 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 1 29 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 1 30 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 1 31 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 1 32 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 1 33 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 33 34 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 33 35 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 33 36 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 33 37 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 33 38 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 33 39 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 33 40 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 33 41 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 41 42 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 41 43 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 41 44 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 41 45 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 41 46 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 41 47 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 41 48 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 41 49 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 33 50 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 33 51 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 33 52 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 33 53 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 33 54 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 33 55 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 33 56 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 33 57 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 41 58 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 41 59 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 41 60 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 41 61 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 41 62 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 41 63 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 41 64 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 41 65 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 33 66 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 33 67 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 33 68 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 33 69 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 33 70 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 33 71 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 33 72 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 33 73 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 41 74 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 41 75 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 41 76 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 41 77 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 41 78 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 41 79 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 41 80 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 41 81 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 33 82 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 33 83 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 33 84 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 33 85 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 33 86 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 33 87 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 33 88 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 33 89 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 41 90 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 41 91 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 41 92 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 41 93 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 41 94 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 41 95 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 41 96 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 41 97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8064672 0.0000000 0.0000000 0.0000000 10.8064672 0.0000000 0.0000000 0.0000000 10.8064672 -------------------------- Born effective charges -------------------------- 1 Rb 0.9638897 0.0000000 0.0000000 0.0000000 0.9638897 0.0000000 0.0000000 0.0000000 0.9638897 2 Na 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 3 Na 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 4 Sb -3.2022566 0.0000000 0.0000000 0.0000000 -3.2022566 0.0000000 0.0000000 0.0000000 -3.2022566 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 97, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-09 04:37:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:37:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.915406810000000 3.915406810000000 b 3.915406810000000 0.000000000000000 3.915406810000000 c 3.915406810000000 3.915406810000000 0.000000000000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.661627240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.661627240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.661627240000000 Atomic positions (fractional): 1 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 10 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 11 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 12 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 13 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 14 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 15 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 16 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 18 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 1 19 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 20 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 21 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 22 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 23 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 1 24 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 25 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 1 26 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 1 27 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 1 28 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 1 29 Rb 0.00000000000000 0.25000000000000 0.50000000000000 85.468 > 1 30 Rb 0.50000000000000 0.25000000000000 0.50000000000000 85.468 > 1 31 Rb 0.00000000000000 0.75000000000000 0.50000000000000 85.468 > 1 32 Rb 0.50000000000000 0.75000000000000 0.50000000000000 85.468 > 1 33 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 33 34 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 33 35 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 33 36 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 33 37 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 33 38 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 33 39 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 33 40 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 33 41 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 41 42 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 41 43 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 41 44 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 41 45 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 41 46 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 41 47 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 41 48 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 41 49 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 33 50 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 33 51 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 33 52 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 33 53 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 33 54 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 33 55 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 33 56 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 33 57 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 41 58 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 41 59 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 41 60 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 41 61 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 41 62 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 41 63 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 41 64 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 41 65 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 33 66 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 33 67 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 33 68 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 33 69 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 33 70 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 33 71 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 33 72 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 33 73 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 41 74 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 41 75 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 41 76 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 41 77 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 41 78 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 41 79 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 41 80 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 41 81 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 33 82 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 33 83 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 33 84 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 33 85 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 33 86 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 33 87 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 33 88 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 33 89 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 41 90 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 41 91 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 41 92 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 41 93 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 41 94 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 41 95 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 41 96 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 41 97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.8064672 0.0000000 0.0000000 0.0000000 10.8064672 0.0000000 0.0000000 0.0000000 10.8064672 -------------------------- Born effective charges -------------------------- 1 Rb 0.9638897 0.0000000 0.0000000 0.0000000 0.9638897 0.0000000 0.0000000 0.0000000 0.9638897 2 Na 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 3 Na 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 0.0000000 0.0000000 0.0000000 1.1191834 4 Sb -3.2022566 0.0000000 0.0000000 0.0000000 -3.2022566 0.0000000 0.0000000 0.0000000 -3.2022566 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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: 0.84, Number of G-points: 307, Lambda: 0.29 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 0.00e+00 6.61e-05 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 2.030 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( 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 0.00e+00 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -10.510 10.510 10.510) 18.204 0.383 ( -10.510 10.510 10.510) 18.204 0.649 ( -18.041 18.041 18.041) 31.247 2.038 ( -0.330 0.330 0.330) 0.571 2.038 ( -0.330 0.330 0.330) 0.571 2.539 ( 3.048 -3.048 -3.048) 5.279 3.835 ( -0.613 0.613 0.613) 1.062 3.835 ( -0.613 0.613 0.613) 1.062 4.193 ( 0.381 -0.381 -0.381) 0.660 4.193 ( 0.381 -0.381 -0.381) 0.660 4.214 ( -1.144 1.144 1.144) 1.981 4.362 ( 0.089 -0.089 -0.089) 0.154 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -8.826 8.826 8.826) 15.288 0.721 ( -8.826 8.826 8.826) 15.288 1.235 ( -15.205 15.205 15.205) 26.336 2.042 ( 0.238 -0.238 -0.238) 0.413 2.042 ( 0.238 -0.238 -0.238) 0.413 2.385 ( 5.320 -5.320 -5.320) 9.215 3.852 ( -0.145 0.145 0.145) 0.250 3.852 ( -0.145 0.145 0.145) 0.250 4.182 ( 0.163 -0.163 -0.163) 0.283 4.182 ( 0.163 -0.163 -0.163) 0.283 4.275 ( -0.234 0.234 0.234) 0.406 4.348 ( -1.117 1.117 1.117) 1.934 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -7.208 7.208 7.208) 12.485 0.999 ( -7.208 7.208 7.208) 12.485 1.655 ( -7.536 7.536 7.536) 13.054 2.012 ( 1.614 -1.614 -1.614) 2.796 2.012 ( 1.614 -1.614 -1.614) 2.796 2.246 ( 0.782 -0.782 -0.782) 1.354 3.840 ( 0.810 -0.810 -0.810) 1.403 3.840 ( 0.810 -0.810 -0.810) 1.403 4.160 ( 5.196 -5.196 -5.196) 9.000 4.184 ( -0.268 0.268 0.268) 0.464 4.184 ( -0.268 0.268 0.268) 0.464 4.484 ( -4.759 4.759 4.759) 8.243 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -5.922 5.922 5.922) 10.257 1.228 ( -5.922 5.922 5.922) 10.257 1.738 ( 0.562 -0.562 -0.562) 0.974 1.930 ( 2.926 -2.926 -2.926) 5.067 1.930 ( 2.926 -2.926 -2.926) 5.067 2.373 ( -5.883 5.883 5.883) 10.190 3.804 ( 1.076 -1.076 -1.076) 1.864 3.804 ( 1.076 -1.076 -1.076) 1.864 3.963 ( 5.502 -5.502 -5.502) 9.529 4.196 ( -0.333 0.333 0.333) 0.576 4.196 ( -0.333 0.333 0.333) 0.576 4.630 ( -3.334 3.334 3.334) 5.775 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -3.151 3.151 3.151) 5.458 1.396 ( -3.151 3.151 3.151) 5.458 1.724 ( 0.060 -0.060 -0.060) 0.104 1.830 ( 2.208 -2.208 -2.208) 3.824 1.830 ( 2.208 -2.208 -2.208) 3.824 2.527 ( -2.309 2.309 2.309) 3.999 3.775 ( 0.476 -0.476 -0.476) 0.824 3.775 ( 0.476 -0.476 -0.476) 0.824 3.820 ( 2.240 -2.240 -2.240) 3.880 4.204 ( -0.129 0.129 0.129) 0.223 4.204 ( -0.129 0.129 0.129) 0.223 4.707 ( -1.077 1.077 1.077) 1.865 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 -0.000 18.092) 18.092 0.444 ( 0.000 -0.000 18.092) 18.092 0.742 ( 0.000 -0.000 30.561) 30.561 2.015 ( -0.000 0.000 -1.397) 1.397 2.015 ( -0.000 0.000 -1.397) 1.397 2.605 ( 0.000 -0.000 0.911) 0.911 3.770 ( -0.000 0.000 -4.030) 4.030 3.770 ( -0.000 0.000 -4.030) 4.030 4.137 ( -0.000 0.000 -5.437) 5.437 4.239 ( 0.000 -0.000 2.864) 2.864 4.239 ( 0.000 -0.000 2.864) 2.864 4.444 ( 0.000 -0.000 7.116) 7.116 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -4.319 4.319 14.285) 15.537 0.703 ( -4.751 4.751 14.291) 15.792 1.186 ( -8.256 8.256 24.381) 27.032 2.002 ( -0.589 0.589 -2.453) 2.591 2.024 ( -1.905 1.905 -2.349) 3.575 2.510 ( 7.400 -7.400 -0.174) 10.467 3.738 ( -1.659 1.659 -5.177) 5.684 3.801 ( -5.254 5.254 -4.761) 8.825 4.069 ( -1.001 1.001 -7.722) 7.850 4.263 ( 1.030 -1.030 3.571) 3.857 4.282 ( -0.527 0.527 2.892) 2.987 4.481 ( 4.351 -4.351 9.702) 11.489 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -4.958 4.958 10.292) 12.453 0.965 ( -5.295 5.295 10.268) 12.709 1.611 ( -6.826 6.826 14.923) 17.773 1.979 ( -0.197 0.197 -3.319) 3.331 2.036 ( -1.178 1.178 -1.170) 2.036 2.320 ( 6.865 -6.865 -0.340) 9.714 3.718 ( -2.183 2.183 -6.064) 6.805 3.838 ( -2.177 2.177 -5.237) 6.075 4.023 ( -3.459 3.459 -8.800) 10.068 4.274 ( 3.732 -3.732 0.715) 5.326 4.277 ( 1.583 -1.583 3.951) 4.541 4.527 ( 1.338 -1.338 11.070) 11.231 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -5.051 5.051 7.471) 10.336 1.184 ( -5.039 5.039 6.737) 9.807 1.763 ( 1.021 -1.021 1.944) 2.422 1.930 ( 1.168 -1.168 -3.098) 3.511 2.023 ( 3.863 -3.863 1.070) 5.567 2.315 ( -4.429 4.429 5.669) 8.449 3.700 ( -2.325 2.325 -5.939) 6.788 3.792 ( -0.555 0.555 -6.829) 6.874 3.977 ( 0.188 -0.188 -8.497) 8.501 4.189 ( 2.886 -2.886 1.820) 4.469 4.279 ( 1.995 -1.995 3.501) 4.496 4.642 ( -0.793 0.793 7.967) 8.046 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -4.056 4.056 2.250) 6.161 1.354 ( -4.205 4.205 5.311) 7.973 1.728 ( 1.600 -1.600 -0.717) 2.374 1.862 ( 2.242 -2.242 -0.785) 3.266 1.932 ( 4.645 -4.645 2.481) 7.022 2.489 ( -3.804 3.804 3.371) 6.348 3.697 ( -2.761 2.761 -4.368) 5.858 3.727 ( -1.121 1.121 -7.300) 7.470 3.849 ( 2.728 -2.728 -4.109) 5.636 4.189 ( -0.647 0.647 0.948) 1.318 4.263 ( 2.286 -2.286 2.177) 3.897 4.725 ( 0.053 -0.053 4.626) 4.627 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.140 -0.140 -3.740) 3.745 1.442 ( 1.198 -1.198 1.168) 2.057 1.693 ( -0.798 0.798 -1.702) 2.042 1.845 ( 0.056 -0.056 3.619) 3.619 1.893 ( 2.902 -2.902 6.020) 7.286 2.541 ( 0.436 -0.436 -1.184) 1.335 3.674 ( -2.121 2.121 -7.952) 8.499 3.731 ( -3.286 3.286 -1.920) 5.029 3.809 ( -0.789 0.789 1.693) 2.028 4.219 ( -0.951 0.951 0.558) 1.457 4.225 ( 2.202 -2.202 0.500) 3.154 4.746 ( 1.662 -1.662 2.355) 3.327 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 4.411 -4.411 -5.667) 8.427 1.335 ( 6.115 -6.115 -2.121) 8.904 1.728 ( -1.829 1.829 0.957) 2.759 1.927 ( -0.991 0.991 4.922) 5.117 1.927 ( -0.936 0.936 4.942) 5.116 2.440 ( 5.022 -5.022 -4.864) 8.608 3.650 ( -3.669 3.669 -7.786) 9.356 3.801 ( -3.383 3.383 0.476) 4.807 3.916 ( -4.351 4.351 5.609) 8.326 4.176 ( 1.750 -1.750 -1.025) 2.679 4.242 ( -0.504 0.504 0.391) 0.813 4.701 ( 3.836 -3.836 0.760) 5.477 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 6.618 -6.618 -5.109) 10.663 1.142 ( 8.191 -8.191 -2.181) 11.787 1.748 ( 3.277 -3.277 -0.056) 4.635 1.983 ( -0.681 0.681 2.217) 2.417 2.021 ( -1.720 1.720 3.088) 3.931 2.260 ( 3.122 -3.122 -2.926) 5.297 3.657 ( -4.443 4.443 -7.635) 9.888 3.891 ( -2.605 2.605 2.684) 4.558 4.104 ( -5.005 5.005 5.814) 9.159 4.122 ( 1.068 -1.068 -2.560) 2.973 4.255 ( -0.206 0.206 0.852) 0.901 4.586 ( 6.033 -6.033 -0.318) 8.538 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 8.704 -8.704 -3.747) 12.867 0.904 ( 10.396 -10.396 -1.861) 14.820 1.485 ( 15.095 -15.095 -5.036) 21.933 1.999 ( -0.559 0.559 -0.670) 1.036 2.069 ( -0.185 0.185 1.342) 1.367 2.324 ( -5.551 5.551 3.704) 8.680 3.676 ( -4.223 4.223 -6.196) 8.605 3.965 ( 1.073 -1.073 4.903) 5.132 4.078 ( -1.706 1.706 -4.546) 5.147 4.216 ( -0.908 0.908 0.804) 1.515 4.298 ( -1.051 1.051 3.028) 3.373 4.438 ( 5.630 -5.630 0.106) 7.962 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 11.134 -11.134 0.000) 15.745 0.622 ( 12.459 -12.459 0.000) 17.619 1.028 ( 20.134 -20.134 0.000) 28.474 2.008 ( -0.752 0.752 0.000) 1.064 2.065 ( 0.919 -0.919 0.000) 1.300 2.484 ( -4.945 4.945 0.000) 6.993 3.724 ( -3.537 3.537 0.000) 5.002 3.924 ( 3.673 -3.673 0.000) 5.194 4.123 ( -3.240 3.240 0.000) 4.582 4.222 ( 0.349 -0.349 0.000) 0.494 4.267 ( 3.523 -3.523 0.000) 4.983 4.389 ( 0.509 -0.509 0.000) 0.720 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 -0.000 13.673) 13.673 0.818 ( 0.000 -0.000 13.673) 13.673 1.393 ( 0.000 -0.000 25.101) 25.101 1.961 ( -0.000 0.000 -3.206) 3.206 1.961 ( -0.000 0.000 -3.206) 3.206 2.613 ( -0.000 0.000 -0.568) 0.568 3.659 ( -0.000 0.000 -5.170) 5.170 3.659 ( -0.000 0.000 -5.170) 5.170 3.958 ( -0.000 0.000 -9.638) 9.638 4.315 ( 0.000 -0.000 3.428) 3.428 4.315 ( 0.000 -0.000 3.428) 3.428 4.655 ( 0.000 -0.000 10.280) 10.280 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -2.370 2.370 9.895) 10.447 0.990 ( -2.654 2.654 9.637) 10.341 1.698 ( -2.586 2.586 18.440) 18.799 1.929 ( -0.569 0.569 -3.381) 3.476 1.957 ( -2.836 2.836 -2.282) 4.615 2.499 ( 7.399 -7.399 -1.082) 10.520 3.612 ( -1.116 1.116 -5.471) 5.694 3.675 ( -5.148 5.148 -5.783) 9.297 3.849 ( -1.275 1.275 -10.730) 10.880 4.342 ( 1.232 -1.232 2.422) 2.984 4.346 ( 0.736 -0.736 3.387) 3.543 4.730 ( 3.324 -3.324 10.615) 11.610 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -3.704 3.704 4.654) 7.007 1.151 ( -3.732 3.732 6.323) 8.236 1.832 ( 1.570 -1.570 4.204) 4.754 1.910 ( -0.375 0.375 -1.917) 1.989 2.070 ( -2.584 2.584 3.940) 5.374 2.348 ( 3.302 -3.302 2.675) 5.382 3.582 ( -1.840 1.840 -5.486) 6.071 3.673 ( -1.388 1.388 -8.546) 8.769 3.810 ( -4.878 4.878 -8.639) 11.056 4.296 ( 4.155 -4.155 0.932) 5.950 4.358 ( 1.482 -1.482 2.916) 3.591 4.775 ( 2.698 -2.698 9.478) 10.217 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -3.934 3.934 -0.346) 5.575 1.313 ( -4.706 4.706 4.715) 8.156 1.798 ( 4.054 -4.054 1.557) 5.942 1.900 ( 0.704 -0.704 0.931) 1.363 2.062 ( 3.128 -3.128 2.731) 5.199 2.436 ( -3.743 3.743 3.439) 6.313 3.576 ( -2.805 2.805 -4.435) 5.950 3.594 ( -1.358 1.358 -9.382) 9.576 3.815 ( -1.981 1.981 -4.746) 5.511 4.209 ( 2.781 -2.781 -0.392) 3.953 4.341 ( 2.315 -2.315 1.822) 3.748 4.818 ( 1.940 -1.940 6.727) 7.265 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -2.485 2.485 -3.911) 5.258 1.461 ( -2.794 2.794 3.994) 5.618 1.694 ( 3.674 -3.674 -1.995) 5.566 1.903 ( 1.006 -1.006 3.396) 3.682 2.052 ( 3.233 -3.233 7.265) 8.584 2.512 ( -1.639 1.639 -1.509) 2.766 3.526 ( -1.923 1.923 -8.669) 9.085 3.613 ( -3.938 3.938 -2.662) 6.172 3.817 ( -0.620 0.620 1.313) 1.579 4.172 ( -1.004 1.004 -2.842) 3.177 4.294 ( 2.869 -2.869 0.605) 4.102 4.834 ( 2.294 -2.294 4.388) 5.457 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 1.170 -1.170 -4.244) 4.555 1.457 ( 5.334 -5.334 0.296) 7.550 1.669 ( -3.099 3.099 -0.341) 4.395 1.940 ( -0.659 0.659 3.529) 3.650 2.058 ( 3.771 -3.771 7.291) 9.034 2.476 ( 2.088 -2.088 -4.063) 5.023 3.489 ( -2.715 2.715 -6.678) 7.703 3.694 ( -4.753 4.753 -1.133) 6.816 3.894 ( -2.832 2.832 5.395) 6.719 4.175 ( -2.678 2.678 -4.351) 5.768 4.229 ( 2.891 -2.891 -0.115) 4.090 4.810 ( 3.440 -3.440 2.670) 5.549 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 4.788 -4.788 -2.443) 7.199 1.304 ( 6.995 -6.995 -0.610) 9.911 1.760 ( -3.111 3.111 1.182) 4.556 2.006 ( -1.944 1.944 1.906) 3.345 2.044 ( 2.985 -2.985 3.766) 5.656 2.328 ( 5.631 -5.631 -3.764) 8.809 3.497 ( -3.303 3.303 -4.090) 6.209 3.802 ( -5.109 5.109 -0.163) 7.228 4.059 ( -4.738 4.738 6.322) 9.212 4.161 ( 2.751 -2.751 -0.278) 3.901 4.190 ( -3.040 3.040 -4.460) 6.195 4.730 ( 5.382 -5.382 1.070) 7.686 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 7.185 -7.185 0.000) 10.161 1.120 ( 8.708 -8.708 0.000) 12.314 1.743 ( 7.239 -7.239 0.000) 10.237 2.008 ( 1.477 -1.477 0.000) 2.089 2.058 ( -1.434 1.434 0.000) 2.028 2.238 ( -1.537 1.537 0.000) 2.174 3.551 ( -3.585 3.585 0.000) 5.070 3.922 ( -5.084 5.084 0.000) 7.190 4.091 ( 3.128 -3.128 0.000) 4.424 4.192 ( -1.852 1.852 0.000) 2.619 4.242 ( -4.534 4.534 0.000) 6.412 4.590 ( 6.831 -6.831 0.000) 9.661 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.000 -0.000 6.079) 6.079 1.054 ( 0.000 -0.000 6.079) 6.079 1.884 ( -0.000 0.000 -2.720) 2.720 1.884 ( -0.000 0.000 -2.720) 2.720 1.894 ( 0.000 -0.000 17.875) 17.875 2.569 ( -0.000 0.000 -3.194) 3.194 3.539 ( -0.000 0.000 -5.116) 5.116 3.539 ( -0.000 0.000 -5.116) 5.116 3.709 ( -0.000 0.000 -11.312) 11.312 4.392 ( 0.000 -0.000 3.092) 3.092 4.392 ( 0.000 -0.000 3.092) 3.092 4.884 ( 0.000 -0.000 8.785) 8.785 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -1.821 1.821 1.105) 2.802 1.127 ( -2.501 2.501 1.930) 4.029 1.876 ( -1.005 1.005 -0.559) 1.527 1.880 ( -0.973 0.973 0.948) 1.671 2.091 ( -1.026 1.026 10.330) 10.431 2.462 ( 4.561 -4.561 -1.720) 6.675 3.491 ( -0.882 0.882 -4.826) 4.984 3.536 ( -2.912 2.912 -6.394) 7.605 3.600 ( -2.894 2.894 -9.685) 10.514 4.395 ( 2.667 -2.667 2.061) 4.299 4.416 ( 0.818 -0.818 2.594) 2.841 4.943 ( 2.610 -2.610 7.331) 8.208 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -2.982 2.982 -2.756) 5.037 1.232 ( -5.259 5.259 1.096) 7.517 1.911 ( -1.080 1.080 1.720) 2.301 1.924 ( 1.904 -1.904 4.746) 5.457 2.121 ( 1.678 -1.678 0.260) 2.387 2.422 ( -0.345 0.345 2.501) 2.549 3.463 ( -0.698 0.698 -8.627) 8.683 3.473 ( -1.994 1.994 -3.772) 4.710 3.653 ( -6.347 6.347 -4.747) 10.154 4.312 ( 5.416 -5.416 0.403) 7.670 4.410 ( 1.868 -1.868 1.607) 3.092 4.951 ( 2.907 -2.907 5.622) 6.965 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -3.392 3.392 -3.868) 6.163 1.390 ( -6.209 6.209 2.159) 9.043 1.825 ( 7.699 -7.699 0.637) 10.906 1.951 ( -0.088 0.088 2.492) 2.495 2.165 ( -1.206 1.206 5.882) 6.124 2.447 ( -1.055 1.055 -2.363) 2.794 3.397 ( -1.333 1.333 -6.726) 6.985 3.500 ( -3.326 3.326 -2.112) 5.156 3.757 ( -5.377 5.377 -0.704) 7.637 4.179 ( 4.730 -4.730 -1.683) 6.898 4.367 ( 2.811 -2.811 0.530) 4.010 4.941 ( 2.655 -2.655 3.700) 5.271 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -2.201 2.201 -2.489) 3.986 1.540 ( -3.663 3.663 2.581) 5.788 1.645 ( 6.275 -6.275 -1.930) 9.082 1.971 ( 0.389 -0.389 1.741) 1.826 2.230 ( 3.225 -3.225 7.007) 8.361 2.430 ( -1.589 1.589 -4.773) 5.276 3.374 ( -2.000 2.000 -3.673) 4.635 3.574 ( -4.394 4.394 -0.774) 6.262 3.886 ( -4.266 4.266 3.661) 7.057 4.076 ( 0.894 -0.894 -4.315) 4.496 4.299 ( 3.171 -3.171 -0.023) 4.484 4.910 ( 2.852 -2.852 1.840) 4.434 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 1.161 -1.161 0.000) 1.642 1.460 ( 6.916 -6.916 0.000) 9.781 1.668 ( -4.563 4.563 0.000) 6.453 1.983 ( -0.761 0.761 0.000) 1.076 2.169 ( 4.875 -4.875 0.000) 6.894 2.402 ( 2.155 -2.155 0.000) 3.048 3.406 ( -2.604 2.604 0.000) 3.683 3.680 ( -5.029 5.029 0.000) 7.112 4.040 ( -4.752 4.752 0.000) 6.721 4.040 ( -2.095 2.095 0.000) 2.963 4.226 ( 2.984 -2.984 0.000) 4.220 4.845 ( 3.853 -3.853 0.000) 5.449 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.000 0.000 -2.349) 2.349 1.090 ( -0.000 0.000 -2.349) 2.349 1.865 ( 0.000 -0.000 1.030) 1.030 1.865 ( 0.000 -0.000 1.030) 1.030 2.215 ( 0.000 -0.000 9.468) 9.468 2.483 ( -0.000 0.000 -3.334) 3.334 3.428 ( -0.000 0.000 -4.245) 4.245 3.428 ( -0.000 0.000 -4.245) 4.245 3.461 ( -0.000 0.000 -9.347) 9.347 4.454 ( 0.000 -0.000 2.212) 2.212 4.454 ( 0.000 -0.000 2.212) 2.212 5.046 ( 0.000 -0.000 5.082) 5.082 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -1.592 1.592 -3.724) 4.352 1.105 ( -4.359 4.359 -2.492) 6.649 1.900 ( -1.360 1.360 1.820) 2.648 1.929 ( -3.635 3.635 2.767) 5.838 2.227 ( 5.313 -5.313 1.558) 7.673 2.449 ( 0.509 -0.509 0.781) 1.062 3.365 ( -0.137 0.137 -6.616) 6.618 3.396 ( -1.109 1.109 -3.054) 3.433 3.456 ( -5.521 5.521 -3.464) 8.541 4.434 ( 3.654 -3.654 1.192) 5.304 4.463 ( 1.126 -1.126 1.411) 2.128 5.066 ( 2.212 -2.212 3.392) 4.614 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -2.876 2.876 -2.553) 4.803 1.236 ( -7.636 7.636 -0.130) 10.799 1.954 ( -1.429 1.429 1.307) 2.407 2.028 ( 6.211 -6.211 3.015) 9.287 2.116 ( -3.857 3.857 -0.104) 5.456 2.439 ( 1.284 -1.284 -0.507) 1.886 3.313 ( -0.628 0.628 -3.619) 3.726 3.412 ( -2.456 2.456 -1.336) 3.722 3.585 ( -7.462 7.462 -1.282) 10.631 4.316 ( 6.674 -6.674 0.051) 9.439 4.434 ( 2.316 -2.316 0.482) 3.310 5.037 ( 2.740 -2.740 1.808) 4.276 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -3.386 3.386 0.000) 4.789 1.416 ( -7.109 7.109 0.000) 10.054 1.832 ( 9.116 -9.116 0.000) 12.892 1.984 ( -0.326 0.326 0.000) 0.461 2.279 ( -6.345 6.345 0.000) 8.973 2.375 ( 3.319 -3.319 0.000) 4.694 3.314 ( -1.298 1.298 0.000) 1.836 3.476 ( -3.597 3.597 0.000) 5.087 3.755 ( -7.356 7.356 0.000) 10.402 4.155 ( 6.412 -6.412 0.000) 9.067 4.372 ( 3.065 -3.065 0.000) 4.335 4.985 ( 2.665 -2.665 0.000) 3.769 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.000 0.000 -2.635) 2.635 1.013 ( -0.000 0.000 -2.635) 2.635 1.900 ( 0.000 -0.000 1.221) 1.221 1.900 ( 0.000 -0.000 1.221) 1.221 2.313 ( 0.000 -0.000 0.105) 0.105 2.465 ( 0.000 -0.000 1.233) 1.233 3.304 ( -0.000 0.000 -3.672) 3.672 3.354 ( -0.000 0.000 -1.767) 1.767 3.354 ( -0.000 0.000 -1.767) 1.767 4.490 ( 0.000 -0.000 0.814) 0.814 4.490 ( 0.000 -0.000 0.814) 0.814 5.122 ( 0.000 -0.000 1.544) 1.544 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -1.627 1.627 0.000) 2.301 1.068 ( -5.735 5.735 0.000) 8.110 1.926 ( -1.409 1.409 0.000) 1.992 1.968 ( -4.952 4.952 0.000) 7.003 2.232 ( 6.370 -6.370 0.000) 9.009 2.464 ( 0.795 -0.795 0.000) 1.125 3.283 ( -0.156 0.156 0.000) 0.221 3.359 ( -1.325 1.325 0.000) 1.873 3.417 ( -5.695 5.695 0.000) 8.055 4.448 ( 4.032 -4.032 0.000) 5.702 4.480 ( 1.295 -1.295 0.000) 1.832 5.105 ( 2.054 -2.054 0.000) 2.905 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 4.597 11.561) 12.441 0.918 ( 0.000 7.662 11.715) 13.998 1.517 ( 0.000 9.535 20.007) 22.163 1.976 ( -0.000 1.156 -1.930) 2.250 2.015 ( -0.000 3.582 -4.049) 5.405 2.431 ( -0.000 -11.682 -0.635) 11.699 3.625 ( -0.000 -2.637 -4.683) 5.374 3.862 ( 0.000 12.982 -6.029) 14.313 3.966 ( -0.000 0.188 -9.286) 9.288 4.270 ( -0.000 -3.551 2.848) 4.551 4.335 ( 0.000 0.401 2.040) 2.080 4.565 ( 0.000 -5.242 11.477) 12.618 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -2.845 4.379 8.023) 9.573 1.128 ( -0.933 7.578 8.060) 11.102 1.775 ( 0.115 2.400 7.278) 7.664 1.969 ( 2.012 2.540 -1.922) 3.767 2.038 ( -2.152 2.516 0.784) 3.402 2.296 ( 1.711 -6.052 2.028) 6.608 3.570 ( -4.719 -2.911 -4.721) 7.282 3.838 ( 2.293 2.228 -9.176) 9.717 3.945 ( -1.860 8.895 -7.824) 11.992 4.243 ( 0.792 -5.886 1.968) 6.256 4.316 ( 1.300 -4.267 1.986) 4.883 4.655 ( 1.004 -0.454 10.386) 10.445 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -4.578 3.561 4.317) 7.231 1.304 ( -1.373 7.229 5.249) 9.039 1.765 ( 1.668 -4.137 -0.255) 4.468 1.945 ( 4.245 1.725 -0.698) 4.635 2.036 ( 3.204 -2.976 2.004) 4.810 2.385 ( -4.425 4.821 5.445) 8.513 3.550 ( -6.569 -2.499 -4.553) 8.374 3.733 ( 0.169 1.096 -9.256) 9.323 3.925 ( 3.286 2.937 -6.389) 7.762 4.189 ( 0.340 -2.837 1.315) 3.145 4.286 ( -0.396 -4.693 2.111) 5.161 4.750 ( 1.643 1.119 7.067) 7.341 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -4.450 1.471 -0.551) 4.719 1.443 ( -0.264 4.872 3.643) 6.090 1.690 ( 0.313 -3.868 -1.361) 4.113 1.901 ( 4.121 -0.064 1.369) 4.343 2.007 ( 5.851 -0.308 5.405) 7.971 2.510 ( -2.924 1.904 0.598) 3.541 3.561 ( -7.468 -1.239 -4.303) 8.707 3.651 ( -1.929 0.540 -7.777) 8.031 3.843 ( 3.615 -0.316 -0.729) 3.701 4.199 ( -1.398 1.562 -0.886) 2.276 4.259 ( 0.246 -3.387 1.447) 3.691 4.799 ( 2.762 0.466 4.345) 5.170 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 2.530 5.746) 6.278 1.126 ( 0.000 5.720 5.631) 8.027 1.845 ( 0.000 -1.093 3.830) 3.983 1.933 ( 0.000 3.934 -1.229) 4.122 1.994 ( 0.000 4.791 6.949) 8.441 2.421 ( -0.000 -9.113 -0.334) 9.120 3.514 ( -0.000 -1.841 -4.802) 5.143 3.711 ( 0.000 11.817 -6.409) 13.443 3.722 ( -0.000 0.881 -11.141) 11.176 4.337 ( -0.000 -4.581 2.823) 5.381 4.380 ( 0.000 -1.794 1.812) 2.550 4.817 ( 0.000 -4.306 9.470) 10.402 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -2.524 3.169 1.456) 4.305 1.253 ( -1.049 7.298 2.650) 7.835 1.843 ( 0.412 -3.629 2.310) 4.322 1.965 ( 3.959 4.208 1.356) 5.935 2.084 ( -1.804 -1.907 1.296) 2.928 2.382 ( -0.477 0.221 4.246) 4.278 3.462 ( -3.654 -1.827 -4.545) 6.111 3.604 ( 0.374 1.531 -10.101) 10.223 3.781 ( -0.800 10.293 -5.747) 11.816 4.283 ( 2.561 -6.491 1.342) 7.106 4.359 ( -0.314 -4.378 1.522) 4.646 4.865 ( 1.427 -2.644 7.324) 7.917 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -3.071 3.188 -1.908) 4.820 1.393 ( -2.264 7.989 2.828) 8.772 1.779 ( 2.781 -8.293 1.055) 8.810 1.961 ( 3.729 1.467 1.940) 4.452 2.115 ( 1.280 1.101 4.780) 5.070 2.454 ( -2.611 1.641 0.045) 3.084 3.445 ( -4.983 -0.910 -4.975) 7.100 3.524 ( -2.107 1.270 -7.219) 7.627 3.835 ( 1.448 7.114 -1.498) 7.413 4.189 ( 2.010 -3.945 -1.094) 4.561 4.324 ( -0.320 -4.990 1.043) 5.107 4.891 ( 2.185 -1.613 4.866) 5.572 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -1.773 1.479 -3.237) 3.976 1.524 ( 0.450 2.407 3.349) 4.149 1.653 ( 1.526 -3.592 -1.967) 4.371 1.966 ( 2.871 0.705 3.132) 4.307 2.154 ( 3.997 -1.723 6.684) 7.976 2.470 ( -2.251 0.404 -3.601) 4.266 3.423 ( -3.118 1.002 -6.170) 6.985 3.536 ( -7.215 0.244 -2.288) 7.573 3.886 ( 2.027 3.141 3.965) 5.449 4.136 ( -0.795 1.436 -4.344) 4.644 4.280 ( 0.821 -3.082 0.368) 3.211 4.889 ( 3.087 -1.376 3.037) 4.544 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.796 -1.688 -2.312) 2.971 1.438 ( 4.494 -8.158 -0.141) 9.315 1.702 ( -1.089 7.070 0.459) 7.168 1.986 ( 0.792 1.298 2.321) 2.774 2.129 ( 3.972 -4.862 3.724) 7.299 2.428 ( 1.875 -1.877 -3.087) 4.071 3.419 ( -3.383 1.876 -3.616) 5.296 3.621 ( -9.288 0.212 -0.676) 9.315 3.952 ( -2.493 -2.040 4.747) 5.737 4.134 ( -0.595 5.339 -3.728) 6.539 4.254 ( 2.208 1.958 -0.189) 2.957 4.854 ( 4.792 -1.495 1.461) 5.228 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 4.422 -3.880 -0.000) 5.883 1.288 ( 5.404 -7.610 0.000) 9.334 1.789 ( -0.781 4.506 -0.000) 4.573 2.028 ( -0.273 2.216 -0.000) 2.233 2.047 ( 2.055 -5.449 0.000) 5.824 2.327 ( 5.957 -2.236 -0.000) 6.363 3.464 ( -3.854 2.380 0.000) 4.529 3.734 ( -10.059 0.269 0.000) 10.063 3.971 ( -7.056 -8.919 0.000) 11.373 4.193 ( 1.244 7.301 -0.000) 7.406 4.274 ( 2.497 6.420 -0.000) 6.888 4.774 ( 7.630 -1.310 -0.000) 7.741 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 2.797 -1.651) 3.248 1.171 ( 0.000 6.585 -1.175) 6.689 1.888 ( 0.000 1.071 2.949) 3.137 1.939 ( 0.000 5.926 1.651) 6.151 2.149 ( -0.000 -6.139 3.125) 6.888 2.430 ( -0.000 -1.939 1.248) 2.306 3.405 ( -0.000 -1.337 -4.587) 4.778 3.480 ( -0.000 1.097 -8.790) 8.858 3.582 ( 0.000 11.209 -4.403) 12.043 4.395 ( -0.000 -5.025 2.085) 5.440 4.415 ( -0.000 -3.527 1.132) 3.704 4.991 ( 0.000 -3.907 5.425) 6.685 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.837 4.487 -2.390) 5.153 1.273 ( -3.146 9.481 -0.185) 9.991 1.931 ( 1.148 -4.385 4.360) 6.289 2.005 ( 4.423 0.786 1.309) 4.679 2.103 ( -3.586 2.112 1.025) 4.286 2.436 ( 0.007 -0.734 0.159) 0.751 3.355 ( -2.083 -0.602 -4.809) 5.275 3.417 ( -1.997 0.691 -4.872) 5.311 3.689 ( -0.982 12.344 -2.181) 12.574 4.303 ( 4.885 -7.104 0.403) 8.631 4.386 ( -1.262 -5.265 0.755) 5.466 4.991 ( 1.269 -3.389 3.541) 5.063 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -0.769 4.625 -1.766) 5.010 1.439 ( -4.069 9.579 1.075) 10.463 1.794 ( 5.283 -11.415 0.255) 12.581 2.011 ( 3.051 2.635 1.606) 4.339 2.240 ( -2.916 3.831 5.369) 7.212 2.397 ( -0.189 -1.724 -4.040) 4.397 3.328 ( -1.941 0.617 -3.406) 3.968 3.434 ( -6.007 0.075 -1.496) 6.191 3.832 ( -0.755 11.837 0.505) 11.871 4.156 ( 5.102 -6.348 -1.137) 8.223 4.337 ( -0.218 -5.262 0.215) 5.271 4.969 ( 1.913 -2.512 1.743) 3.607 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -0.656 1.955 -0.000) 2.062 1.592 ( -2.420 8.559 -0.000) 8.894 1.603 ( 5.246 -10.259 0.000) 11.522 2.008 ( 2.875 1.284 -0.000) 3.149 2.268 ( 3.501 -5.945 0.000) 6.899 2.392 ( -2.963 3.037 -0.000) 4.243 3.344 ( -2.600 1.309 0.000) 2.911 3.512 ( -8.202 0.138 0.000) 8.203 3.985 ( -0.597 11.141 -0.000) 11.157 4.033 ( 2.116 -4.805 0.000) 5.250 4.283 ( 0.962 -3.123 0.000) 3.268 4.926 ( 2.918 -1.867 -0.000) 3.464 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 4.455 -1.822) 4.813 1.124 ( -0.000 8.877 -1.712) 9.041 1.963 ( 0.000 4.460 2.338) 5.036 1.982 ( -0.000 6.457 1.326) 6.591 2.166 ( 0.000 -10.686 -0.311) 10.690 2.453 ( -0.000 -1.139 0.381) 1.201 3.301 ( 0.000 -0.220 -3.257) 3.264 3.357 ( 0.000 0.204 -2.146) 2.155 3.515 ( -0.000 11.946 -1.364) 12.024 4.429 ( -0.000 -5.204 0.776) 5.262 4.432 ( 0.000 -4.792 0.351) 4.805 5.072 ( 0.000 -3.664 1.682) 4.032 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.563 5.788 -0.000) 5.815 1.268 ( -4.706 10.852 -0.000) 11.829 1.997 ( 4.272 -12.425 0.000) 13.139 2.010 ( 2.747 4.832 -0.000) 5.558 2.126 ( -6.072 7.698 -0.000) 9.805 2.425 ( 1.028 -2.783 0.000) 2.967 3.287 ( -0.930 0.156 0.000) 0.943 3.367 ( -3.630 -0.008 0.000) 3.630 3.667 ( -1.165 13.503 -0.000) 13.553 4.307 ( 5.778 -7.537 0.000) 9.497 4.394 ( -1.390 -5.682 0.000) 5.849 5.032 ( 1.126 -3.495 0.000) 3.671 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 3.249 -0.427) 3.277 1.367 ( -0.000 9.715 1.665) 9.856 1.811 ( -0.000 -8.783 2.508) 9.134 2.034 ( 0.000 -1.643 1.110) 1.983 2.106 ( -0.000 7.665 2.821) 8.168 2.421 ( -0.000 0.057 1.344) 1.346 3.374 ( 0.000 -1.296 -3.763) 3.979 3.503 ( 0.000 0.748 -8.908) 8.940 3.855 ( -0.000 10.792 -2.776) 11.143 4.228 ( -0.000 -9.180 1.481) 9.299 4.306 ( 0.000 -4.616 0.354) 4.629 4.919 ( 0.000 -1.511 4.721) 4.957 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -1.037 1.452 -0.866) 1.983 1.518 ( -0.310 10.966 2.502) 11.252 1.694 ( 1.215 -11.174 -0.087) 11.240 2.043 ( 2.735 0.414 3.559) 4.507 2.220 ( 1.274 4.752 3.704) 6.158 2.406 ( -2.173 -1.770 -3.252) 4.293 3.341 ( -2.900 -0.575 -3.290) 4.423 3.430 ( -1.823 0.387 -5.969) 6.254 3.951 ( 2.397 7.962 1.719) 8.491 4.124 ( -0.378 -7.792 -0.644) 7.827 4.274 ( -0.682 -1.906 -0.103) 2.027 4.942 ( 1.267 -0.477 2.676) 3.000 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 4.421 -0.549) 4.455 1.384 ( -0.000 12.764 0.163) 12.765 1.860 ( -0.000 -13.244 1.126) 13.291 2.082 ( 0.000 3.146 2.252) 3.869 2.161 ( -0.000 8.081 1.470) 8.213 2.403 ( -0.000 -3.384 -1.690) 3.783 3.295 ( 0.000 -0.231 -2.516) 2.526 3.362 ( 0.000 0.199 -2.781) 2.788 3.826 ( -0.000 13.651 -0.252) 13.653 4.253 ( -0.000 -9.809 0.609) 9.828 4.303 ( 0.000 -4.944 -0.257) 4.951 4.992 ( 0.000 -2.504 1.583) 2.962 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 0.00e+00 0.00e+00 6.61e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.080 2.012 -0.000) 2.013 1.549 ( -1.061 13.058 -0.000) 13.101 1.692 ( 2.169 -13.468 0.000) 13.642 2.100 ( 4.188 1.982 -0.000) 4.633 2.292 ( -4.558 6.167 -0.000) 7.668 2.326 ( 1.379 -5.802 0.000) 5.963 3.291 ( -1.766 0.176 0.000) 1.775 3.366 ( -3.313 -0.112 0.000) 3.315 3.984 ( 0.121 13.088 -0.000) 13.089 4.109 ( 3.226 -10.132 0.000) 10.633 4.270 ( -1.490 -2.924 0.000) 3.282 4.974 ( 1.082 -1.034 -0.000) 1.497 =================== 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 3/15972 10.0 83.601 83.601 83.601 -0.000 0.000 0.000 3/15972 20.0 14.080 14.080 14.080 -0.000 0.000 0.000 3/15972 30.0 7.163 7.163 7.163 -0.000 -0.000 0.000 3/15972 40.0 4.701 4.701 4.701 -0.000 -0.000 0.000 3/15972 50.0 3.504 3.504 3.504 -0.000 -0.000 0.000 3/15972 60.0 2.811 2.811 2.811 -0.000 -0.000 0.000 3/15972 70.0 2.360 2.360 2.360 -0.000 -0.000 0.000 3/15972 80.0 2.040 2.040 2.040 -0.000 -0.000 0.000 3/15972 90.0 1.800 1.800 1.800 -0.000 -0.000 0.000 3/15972 100.0 1.613 1.613 1.613 -0.000 -0.000 0.000 3/15972 110.0 1.462 1.462 1.462 -0.000 -0.000 0.000 3/15972 120.0 1.338 1.338 1.338 -0.000 -0.000 0.000 3/15972 130.0 1.233 1.233 1.233 -0.000 -0.000 0.000 3/15972 140.0 1.144 1.144 1.144 -0.000 -0.000 0.000 3/15972 150.0 1.068 1.068 1.068 -0.000 -0.000 0.000 3/15972 160.0 1.000 1.000 1.000 -0.000 -0.000 0.000 3/15972 170.0 0.941 0.941 0.941 -0.000 -0.000 0.000 3/15972 180.0 0.889 0.889 0.889 -0.000 -0.000 0.000 3/15972 190.0 0.842 0.842 0.842 -0.000 -0.000 0.000 3/15972 200.0 0.800 0.800 0.800 -0.000 -0.000 0.000 3/15972 210.0 0.762 0.762 0.762 -0.000 -0.000 0.000 3/15972 220.0 0.727 0.727 0.727 -0.000 -0.000 0.000 3/15972 230.0 0.695 0.695 0.695 -0.000 -0.000 0.000 3/15972 240.0 0.666 0.666 0.666 -0.000 -0.000 0.000 3/15972 250.0 0.640 0.640 0.640 -0.000 -0.000 0.000 3/15972 260.0 0.615 0.615 0.615 -0.000 -0.000 0.000 3/15972 270.0 0.592 0.592 0.592 -0.000 -0.000 0.000 3/15972 280.0 0.571 0.571 0.571 -0.000 -0.000 0.000 3/15972 290.0 0.552 0.552 0.552 -0.000 -0.000 0.000 3/15972 300.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/15972 310.0 0.516 0.516 0.516 -0.000 -0.000 0.000 3/15972 320.0 0.500 0.500 0.500 -0.000 -0.000 0.000 3/15972 330.0 0.485 0.485 0.485 -0.000 -0.000 0.000 3/15972 340.0 0.470 0.470 0.470 -0.000 -0.000 0.000 3/15972 350.0 0.457 0.457 0.457 -0.000 -0.000 0.000 3/15972 360.0 0.444 0.444 0.444 -0.000 -0.000 0.000 3/15972 370.0 0.432 0.432 0.432 -0.000 -0.000 0.000 3/15972 380.0 0.421 0.421 0.421 -0.000 -0.000 0.000 3/15972 390.0 0.410 0.410 0.410 -0.000 -0.000 0.000 3/15972 400.0 0.400 0.400 0.400 -0.000 -0.000 0.000 3/15972 410.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/15972 420.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/15972 430.0 0.372 0.372 0.372 -0.000 -0.000 0.000 3/15972 440.0 0.364 0.364 0.364 -0.000 -0.000 0.000 3/15972 450.0 0.356 0.356 0.356 -0.000 -0.000 0.000 3/15972 460.0 0.348 0.348 0.348 -0.000 -0.000 0.000 3/15972 470.0 0.340 0.340 0.340 -0.000 -0.000 0.000 3/15972 480.0 0.333 0.333 0.333 -0.000 -0.000 0.000 3/15972 490.0 0.327 0.327 0.327 -0.000 -0.000 0.000 3/15972 500.0 0.320 0.320 0.320 -0.000 -0.000 0.000 3/15972 510.0 0.314 0.314 0.314 -0.000 -0.000 0.000 3/15972 520.0 0.308 0.308 0.308 -0.000 -0.000 0.000 3/15972 530.0 0.302 0.302 0.302 -0.000 -0.000 0.000 3/15972 540.0 0.296 0.296 0.296 -0.000 -0.000 0.000 3/15972 550.0 0.291 0.291 0.291 -0.000 -0.000 0.000 3/15972 560.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/15972 570.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/15972 580.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/15972 590.0 0.271 0.271 0.271 -0.000 -0.000 0.000 3/15972 600.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/15972 610.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/15972 620.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/15972 630.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/15972 640.0 0.250 0.250 0.250 -0.000 -0.000 0.000 3/15972 650.0 0.246 0.246 0.246 -0.000 -0.000 0.000 3/15972 660.0 0.243 0.243 0.243 -0.000 -0.000 0.000 3/15972 670.0 0.239 0.239 0.239 -0.000 -0.000 0.000 3/15972 680.0 0.235 0.235 0.235 -0.000 -0.000 0.000 3/15972 690.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/15972 700.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/15972 710.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/15972 720.0 0.222 0.222 0.222 -0.000 -0.000 0.000 3/15972 730.0 0.219 0.219 0.219 -0.000 -0.000 0.000 3/15972 740.0 0.216 0.216 0.216 -0.000 -0.000 0.000 3/15972 750.0 0.213 0.213 0.213 -0.000 -0.000 0.000 3/15972 760.0 0.211 0.211 0.211 -0.000 -0.000 0.000 3/15972 770.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/15972 780.0 0.205 0.205 0.205 -0.000 -0.000 0.000 3/15972 790.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/15972 800.0 0.200 0.200 0.200 -0.000 -0.000 0.000 3/15972 810.0 0.198 0.198 0.198 -0.000 -0.000 0.000 3/15972 820.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/15972 830.0 0.193 0.193 0.193 -0.000 -0.000 0.000 3/15972 840.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/15972 850.0 0.188 0.188 0.188 -0.000 -0.000 0.000 3/15972 860.0 0.186 0.186 0.186 -0.000 -0.000 0.000 3/15972 870.0 0.184 0.184 0.184 -0.000 -0.000 0.000 3/15972 880.0 0.182 0.182 0.182 -0.000 -0.000 0.000 3/15972 890.0 0.180 0.180 0.180 -0.000 -0.000 0.000 3/15972 900.0 0.178 0.178 0.178 -0.000 -0.000 0.000 3/15972 910.0 0.176 0.176 0.176 -0.000 -0.000 0.000 3/15972 920.0 0.174 0.174 0.174 -0.000 -0.000 0.000 3/15972 930.0 0.172 0.172 0.172 -0.000 -0.000 0.000 3/15972 940.0 0.170 0.170 0.170 -0.000 -0.000 0.000 3/15972 950.0 0.169 0.169 0.169 -0.000 -0.000 0.000 3/15972 960.0 0.167 0.167 0.167 -0.000 -0.000 0.000 3/15972 970.0 0.165 0.165 0.165 -0.000 -0.000 0.000 3/15972 980.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/15972 990.0 0.162 0.162 0.162 -0.000 -0.000 0.000 3/15972 1000.0 0.160 0.160 0.160 -0.000 -0.000 0.000 3/15972 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:37:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|