----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:09:04]------------------------- 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 3.467279340000000 3.467279340000000 b 3.467279340000000 0.000000000000000 3.467279340000000 c 3.467279340000000 3.467279340000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *4 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.934558679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.934558679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.934558679999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 *5 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 6 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 3 7 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 8 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 3 9 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 3 11 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 12 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 3 *13 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 4 14 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 4 15 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 4 16 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.869117359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.869117359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.869117359999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 *33 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 2 34 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 2 35 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 2 36 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 2 37 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 2 38 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 2 39 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 2 40 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 2 41 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 3 42 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 3 43 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 3 44 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 3 45 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 3 46 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 3 47 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 3 48 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 3 49 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 50 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 2 51 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 2 52 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 53 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 2 54 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 55 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 56 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 2 57 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 3 58 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 3 59 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 3 60 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 3 61 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 3 62 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 3 63 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 3 64 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 3 65 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 2 66 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 2 67 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 2 68 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 2 69 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 2 70 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 2 71 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 2 72 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 2 73 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 3 74 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 3 75 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 3 76 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 3 77 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 3 78 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 3 79 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 3 80 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 3 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 2 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 2 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 2 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 2 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 3 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 3 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 3 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 3 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 3 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 3 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 3 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 3 *97 Bi 0.25000000000000 0.00000000000000 0.00000000000000 208.980 > 4 98 Bi 0.75000000000000 0.00000000000000 0.00000000000000 208.980 > 4 99 Bi 0.25000000000000 0.50000000000000 0.00000000000000 208.980 > 4 100 Bi 0.75000000000000 0.50000000000000 0.00000000000000 208.980 > 4 101 Bi 0.25000000000000 0.00000000000000 0.50000000000000 208.980 > 4 102 Bi 0.75000000000000 0.00000000000000 0.50000000000000 208.980 > 4 103 Bi 0.25000000000000 0.50000000000000 0.50000000000000 208.980 > 4 104 Bi 0.75000000000000 0.50000000000000 0.50000000000000 208.980 > 4 105 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 4 106 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 4 107 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 4 108 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 4 109 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 4 110 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 4 111 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 4 112 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 4 113 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 4 114 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 4 115 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 4 116 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 4 117 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 4 118 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 4 119 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 4 120 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 4 121 Bi 0.00000000000000 0.25000000000000 0.00000000000000 208.980 > 4 122 Bi 0.50000000000000 0.25000000000000 0.00000000000000 208.980 > 4 123 Bi 0.00000000000000 0.75000000000000 0.00000000000000 208.980 > 4 124 Bi 0.50000000000000 0.75000000000000 0.00000000000000 208.980 > 4 125 Bi 0.00000000000000 0.25000000000000 0.50000000000000 208.980 > 4 126 Bi 0.50000000000000 0.25000000000000 0.50000000000000 208.980 > 4 127 Bi 0.00000000000000 0.75000000000000 0.50000000000000 208.980 > 4 128 Bi 0.50000000000000 0.75000000000000 0.50000000000000 208.980 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.8758376 0.0000000 0.0000000 0.0000000 16.8758376 0.0000000 0.0000000 0.0000000 16.8758376 -------------------------- Born effective charges -------------------------- 1 Na 1.2768443 0.0000000 0.0000000 0.0000000 1.2768443 0.0000000 0.0000000 0.0000000 1.2768443 2 Li 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 3 Li 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 4 Bi -2.9270676 0.0000000 0.0000000 0.0000000 -2.9270676 0.0000000 0.0000000 0.0000000 -2.9270676 ---------------------------------------------------------------------------- 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 04:09:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:09]------------------------- 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 3.467279340000000 3.467279340000000 b 3.467279340000000 0.000000000000000 3.467279340000000 c 3.467279340000000 3.467279340000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 4 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.869117359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.869117359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.869117359999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 33 34 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 33 35 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 33 36 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 33 37 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 33 38 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 33 39 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 33 40 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 33 41 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 41 42 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 41 43 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 41 44 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 41 45 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 41 46 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 41 47 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 41 48 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 41 49 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 33 50 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 33 51 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 33 52 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 33 53 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 33 54 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 33 55 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 33 56 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 33 57 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 41 58 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 41 59 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 41 60 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 41 61 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 41 62 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 41 63 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 41 64 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 41 65 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 33 66 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 33 67 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 33 68 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 33 69 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 33 70 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 33 71 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 33 72 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 33 73 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 41 74 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 41 75 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 41 76 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 41 77 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 41 78 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 41 79 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 41 80 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 41 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 33 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 33 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 33 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 33 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 33 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 33 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 33 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 33 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 41 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 41 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 41 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 41 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 41 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 41 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 41 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 41 97 Bi 0.25000000000000 0.00000000000000 0.00000000000000 208.980 > 97 98 Bi 0.75000000000000 0.00000000000000 0.00000000000000 208.980 > 97 99 Bi 0.25000000000000 0.50000000000000 0.00000000000000 208.980 > 97 100 Bi 0.75000000000000 0.50000000000000 0.00000000000000 208.980 > 97 101 Bi 0.25000000000000 0.00000000000000 0.50000000000000 208.980 > 97 102 Bi 0.75000000000000 0.00000000000000 0.50000000000000 208.980 > 97 103 Bi 0.25000000000000 0.50000000000000 0.50000000000000 208.980 > 97 104 Bi 0.75000000000000 0.50000000000000 0.50000000000000 208.980 > 97 105 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 97 106 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 97 107 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 97 108 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 97 109 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 97 110 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 97 111 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 97 112 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 97 113 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 97 114 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 97 115 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 97 116 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 97 117 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 97 118 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 97 119 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 97 120 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 97 121 Bi 0.00000000000000 0.25000000000000 0.00000000000000 208.980 > 97 122 Bi 0.50000000000000 0.25000000000000 0.00000000000000 208.980 > 97 123 Bi 0.00000000000000 0.75000000000000 0.00000000000000 208.980 > 97 124 Bi 0.50000000000000 0.75000000000000 0.00000000000000 208.980 > 97 125 Bi 0.00000000000000 0.25000000000000 0.50000000000000 208.980 > 97 126 Bi 0.50000000000000 0.25000000000000 0.50000000000000 208.980 > 97 127 Bi 0.00000000000000 0.75000000000000 0.50000000000000 208.980 > 97 128 Bi 0.50000000000000 0.75000000000000 0.50000000000000 208.980 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.8758376 0.0000000 0.0000000 0.0000000 16.8758376 0.0000000 0.0000000 0.0000000 16.8758376 -------------------------- Born effective charges -------------------------- 1 Na 1.2768443 0.0000000 0.0000000 0.0000000 1.2768443 0.0000000 0.0000000 0.0000000 1.2768443 2 Li 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 3 Li 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 4 Bi -2.9270676 0.0000000 0.0000000 0.0000000 -2.9270676 0.0000000 0.0000000 0.0000000 -2.9270676 ---------------------------------------------------------------------------- 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: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) 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 04:09:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:12]------------------------- 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 3.467279340000000 3.467279340000000 b 3.467279340000000 0.000000000000000 3.467279340000000 c 3.467279340000000 3.467279340000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 4 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.869117359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.869117359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.869117359999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 33 34 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 33 35 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 33 36 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 33 37 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 33 38 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 33 39 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 33 40 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 33 41 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 41 42 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 41 43 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 41 44 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 41 45 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 41 46 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 41 47 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 41 48 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 41 49 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 33 50 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 33 51 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 33 52 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 33 53 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 33 54 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 33 55 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 33 56 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 33 57 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 41 58 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 41 59 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 41 60 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 41 61 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 41 62 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 41 63 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 41 64 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 41 65 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 33 66 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 33 67 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 33 68 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 33 69 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 33 70 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 33 71 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 33 72 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 33 73 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 41 74 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 41 75 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 41 76 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 41 77 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 41 78 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 41 79 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 41 80 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 41 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 33 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 33 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 33 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 33 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 33 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 33 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 33 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 33 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 41 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 41 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 41 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 41 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 41 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 41 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 41 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 41 97 Bi 0.25000000000000 0.00000000000000 0.00000000000000 208.980 > 97 98 Bi 0.75000000000000 0.00000000000000 0.00000000000000 208.980 > 97 99 Bi 0.25000000000000 0.50000000000000 0.00000000000000 208.980 > 97 100 Bi 0.75000000000000 0.50000000000000 0.00000000000000 208.980 > 97 101 Bi 0.25000000000000 0.00000000000000 0.50000000000000 208.980 > 97 102 Bi 0.75000000000000 0.00000000000000 0.50000000000000 208.980 > 97 103 Bi 0.25000000000000 0.50000000000000 0.50000000000000 208.980 > 97 104 Bi 0.75000000000000 0.50000000000000 0.50000000000000 208.980 > 97 105 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 97 106 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 97 107 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 97 108 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 97 109 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 97 110 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 97 111 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 97 112 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 97 113 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 97 114 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 97 115 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 97 116 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 97 117 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 97 118 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 97 119 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 97 120 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 97 121 Bi 0.00000000000000 0.25000000000000 0.00000000000000 208.980 > 97 122 Bi 0.50000000000000 0.25000000000000 0.00000000000000 208.980 > 97 123 Bi 0.00000000000000 0.75000000000000 0.00000000000000 208.980 > 97 124 Bi 0.50000000000000 0.75000000000000 0.00000000000000 208.980 > 97 125 Bi 0.00000000000000 0.25000000000000 0.50000000000000 208.980 > 97 126 Bi 0.50000000000000 0.25000000000000 0.50000000000000 208.980 > 97 127 Bi 0.00000000000000 0.75000000000000 0.50000000000000 208.980 > 97 128 Bi 0.50000000000000 0.75000000000000 0.50000000000000 208.980 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.8758376 0.0000000 0.0000000 0.0000000 16.8758376 0.0000000 0.0000000 0.0000000 16.8758376 -------------------------- Born effective charges -------------------------- 1 Na 1.2768443 0.0000000 0.0000000 0.0000000 1.2768443 0.0000000 0.0000000 0.0000000 1.2768443 2 Li 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 3 Li 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 0.0000000 0.0000000 0.0000000 0.8251116 4 Bi -2.9270676 0.0000000 0.0000000 0.0000000 -2.9270676 0.0000000 0.0000000 0.0000000 -2.9270676 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.95, Number of G-points: 307, Lambda: 0.41 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 72 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 3.733 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.439 ( 0.000 0.000 0.000) 0.000 8.439 ( 0.000 0.000 0.000) 0.000 8.439 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -11.751 11.751 11.751) 20.354 0.460 ( -11.751 11.751 11.751) 20.354 0.769 ( -20.313 20.313 20.313) 35.183 3.705 ( 1.612 -1.612 -1.612) 2.792 3.705 ( 1.612 -1.612 -1.612) 2.792 4.389 ( 2.235 -2.235 -2.235) 3.871 8.068 ( -2.166 2.166 2.166) 3.751 8.068 ( -2.166 2.166 2.166) 3.751 8.263 ( 0.420 -0.420 -0.420) 0.727 8.418 ( 0.981 -0.981 -0.981) 1.700 8.418 ( 0.981 -0.981 -0.981) 1.700 8.474 ( -2.122 2.122 2.122) 3.676 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -8.264 8.264 8.264) 14.314 0.823 ( -8.264 8.264 8.264) 14.314 1.432 ( -16.047 16.047 16.047) 27.794 3.617 ( 3.182 -3.182 -3.182) 5.511 3.617 ( 3.182 -3.182 -3.182) 5.511 4.248 ( 5.550 -5.550 -5.550) 9.613 8.140 ( -1.077 1.077 1.077) 1.865 8.140 ( -1.077 1.077 1.077) 1.865 8.225 ( 2.072 -2.072 -2.072) 3.588 8.396 ( -0.406 0.406 0.406) 0.703 8.396 ( -0.406 0.406 0.406) 0.703 8.633 ( -7.320 7.320 7.320) 12.679 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -5.176 5.176 5.176) 8.966 1.061 ( -5.176 5.176 5.176) 8.966 1.899 ( -9.637 9.637 9.637) 16.692 3.482 ( 4.211 -4.211 -4.211) 7.294 3.482 ( 4.211 -4.211 -4.211) 7.294 4.022 ( 6.163 -6.163 -6.163) 10.675 8.110 ( 4.030 -4.030 -4.030) 6.980 8.116 ( 2.044 -2.044 -2.044) 3.540 8.116 ( 2.044 -2.044 -2.044) 3.540 8.467 ( -3.102 3.102 3.102) 5.374 8.467 ( -3.102 3.102 3.102) 5.374 9.000 ( -12.424 12.424 12.424) 21.519 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -3.760 3.760 3.760) 6.513 1.218 ( -3.760 3.760 3.760) 6.513 2.127 ( -3.409 3.409 3.409) 5.905 3.328 ( 4.106 -4.106 -4.106) 7.112 3.328 ( 4.106 -4.106 -4.106) 7.112 3.852 ( 3.019 -3.019 -3.019) 5.229 7.961 ( 3.851 -3.851 -3.851) 6.671 8.025 ( 2.697 -2.697 -2.697) 4.671 8.025 ( 2.697 -2.697 -2.697) 4.671 8.587 ( -3.244 3.244 3.244) 5.620 8.587 ( -3.244 3.244 3.244) 5.620 9.467 ( -12.573 12.573 12.573) 21.777 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -2.544 2.544 2.544) 4.407 1.335 ( -2.544 2.544 2.544) 4.407 2.194 ( -0.895 0.895 0.895) 1.551 3.203 ( 2.581 -2.581 -2.581) 4.471 3.203 ( 2.581 -2.581 -2.581) 4.471 3.789 ( 0.912 -0.912 -0.912) 1.580 7.853 ( 1.991 -1.991 -1.991) 3.449 7.940 ( 1.836 -1.836 -1.836) 3.181 7.940 ( 1.836 -1.836 -1.836) 3.181 8.686 ( -2.045 2.045 2.045) 3.542 8.686 ( -2.045 2.045 2.045) 3.542 9.845 ( -7.708 7.708 7.708) 13.351 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -0.000 0.000 0.000) 0.000 1.384 ( -0.000 0.000 0.000) 0.000 2.210 ( -0.000 0.000 0.000) 0.000 3.154 ( -0.000 0.000 0.000) 0.000 3.154 ( -0.000 0.000 0.000) 0.000 3.773 ( -0.000 0.000 0.000) 0.000 7.818 ( -0.000 0.000 0.000) 0.000 7.905 ( -0.000 0.000 0.000) 0.000 7.905 ( -0.000 0.000 0.000) 0.000 8.724 ( -0.000 0.000 0.000) 0.000 8.724 ( -0.000 0.000 0.000) 0.000 9.989 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 -0.000 23.369) 23.369 0.590 ( 0.000 -0.000 23.369) 23.369 0.810 ( 0.000 -0.000 31.211) 31.211 3.669 ( -0.000 0.000 -5.308) 5.308 3.669 ( -0.000 0.000 -5.308) 5.308 4.449 ( 0.000 -0.000 1.635) 1.635 8.000 ( -0.000 0.000 -1.894) 1.894 8.000 ( -0.000 0.000 -1.894) 1.894 8.401 ( -0.000 0.000 -3.111) 3.111 8.410 ( 0.000 -0.000 11.275) 11.275 8.448 ( 0.000 -0.000 0.727) 0.727 8.448 ( 0.000 -0.000 0.727) 0.727 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.490 0.490 18.599) 18.612 0.898 ( -2.972 2.972 18.891) 19.353 1.322 ( -11.307 11.307 22.195) 27.356 3.577 ( 1.131 -1.131 -7.640) 7.806 3.611 ( -0.914 0.914 -6.878) 6.999 4.370 ( 7.022 -7.022 -0.006) 9.931 8.005 ( -2.522 2.522 -3.553) 5.034 8.043 ( -4.532 4.532 -3.774) 7.437 8.327 ( 1.387 -1.387 -4.717) 5.108 8.451 ( 0.572 -0.572 1.671) 1.857 8.460 ( 2.806 -2.806 6.935) 7.991 8.576 ( -3.142 3.142 11.558) 12.383 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -0.512 0.512 11.887) 11.909 1.154 ( -1.626 1.626 14.274) 14.458 1.795 ( -9.761 9.761 12.677) 18.741 3.437 ( 1.897 -1.897 -9.028) 9.418 3.540 ( 0.640 -0.640 -5.495) 5.569 4.141 ( 9.543 -9.543 -3.119) 13.851 8.007 ( -2.065 2.065 -6.068) 6.734 8.051 ( -0.293 0.293 -5.664) 5.680 8.235 ( 1.913 -1.913 -4.795) 5.506 8.480 ( -0.813 0.813 3.299) 3.494 8.501 ( 0.836 -0.836 8.305) 8.389 8.869 ( -8.826 8.826 13.156) 18.135 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -1.018 1.018 8.054) 8.182 1.325 ( -0.015 0.015 11.382) 11.382 2.074 ( -4.957 4.957 4.533) 8.348 3.283 ( 1.798 -1.798 -8.519) 8.891 3.450 ( 3.370 -3.370 -1.568) 5.017 3.897 ( 6.044 -6.044 -4.048) 9.457 7.955 ( 1.569 -1.569 -6.026) 6.422 7.957 ( -0.662 0.662 -7.080) 7.141 8.108 ( 4.060 -4.060 -3.787) 6.878 8.565 ( -2.373 2.373 3.737) 5.022 8.599 ( -0.957 0.957 6.419) 6.561 9.287 ( -12.714 12.714 11.033) 21.096 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -1.900 1.900 7.420) 7.891 1.430 ( 1.364 -1.364 8.401) 8.620 2.176 ( -1.725 1.725 1.016) 2.643 3.165 ( 0.597 -0.597 -5.613) 5.676 3.336 ( 5.798 -5.798 1.362) 8.312 3.772 ( 0.865 -0.865 -3.758) 3.952 7.858 ( 1.016 -1.016 -4.282) 4.516 7.888 ( -0.583 0.583 -6.052) 6.108 7.971 ( 3.246 -3.246 -3.531) 5.792 8.665 ( -2.259 2.259 2.757) 4.219 8.685 ( -1.079 1.079 3.494) 3.813 9.684 ( -11.099 11.099 5.185) 16.531 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -0.427 0.427 7.799) 7.823 1.447 ( 3.283 -3.283 3.261) 5.674 2.209 ( -0.381 0.381 0.380) 0.659 3.133 ( -1.292 1.292 -0.886) 2.031 3.229 ( 4.536 -4.536 2.475) 6.876 3.736 ( -1.105 1.105 -3.394) 3.736 7.814 ( -0.422 0.422 -1.571) 1.681 7.856 ( -1.764 1.764 -3.701) 4.463 7.879 ( 0.854 -0.854 -3.348) 3.559 8.725 ( -0.679 0.679 0.994) 1.383 8.727 ( -0.342 0.342 0.432) 0.648 9.902 ( -5.175 5.175 -2.670) 7.791 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 4.597 -4.597 -2.185) 6.859 1.488 ( 3.562 -3.562 8.061) 9.506 2.203 ( 0.670 -0.670 -0.786) 1.231 3.194 ( 1.094 -1.094 3.238) 3.589 3.201 ( -2.805 2.805 3.463) 5.266 3.740 ( -2.211 2.211 -2.546) 4.032 7.837 ( -0.835 0.835 1.487) 1.898 7.858 ( -3.063 3.063 -3.004) 5.272 7.887 ( -3.306 3.306 -1.365) 4.870 8.708 ( 1.129 -1.129 -2.030) 2.583 8.718 ( 1.455 -1.455 -0.438) 2.103 9.858 ( 2.517 -2.517 -9.778) 10.405 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 4.097 -4.097 -4.897) 7.585 1.453 ( 7.428 -7.428 8.419) 13.463 2.156 ( 1.956 -1.956 -2.587) 3.788 3.251 ( -2.346 2.346 3.334) 4.703 3.335 ( -3.474 3.474 5.590) 7.442 3.786 ( -3.706 3.706 -0.779) 5.298 7.875 ( -3.189 3.189 -2.251) 5.040 7.962 ( -4.203 4.203 3.977) 7.152 7.973 ( -4.386 4.386 -0.073) 6.203 8.631 ( 2.439 -2.439 -2.951) 4.540 8.651 ( 3.403 -3.403 -0.689) 4.862 9.567 ( 9.188 -9.188 -13.675) 18.863 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 3.627 -3.627 -4.971) 7.143 1.339 ( 10.227 -10.227 7.846) 16.455 2.006 ( 6.878 -6.878 -6.305) 11.592 3.368 ( -4.383 4.383 1.874) 6.475 3.486 ( -3.392 3.392 5.187) 7.065 3.926 ( -6.947 6.947 3.045) 10.286 7.928 ( -4.191 4.191 -4.396) 7.379 8.088 ( -4.752 4.752 0.643) 6.751 8.130 ( -3.738 3.738 6.832) 8.639 8.537 ( 2.748 -2.748 -1.545) 4.183 8.542 ( 5.055 -5.055 -0.495) 7.166 9.136 ( 12.123 -12.123 -13.010) 21.521 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 6.020 -6.020 -4.021) 9.415 1.138 ( 13.124 -13.124 4.895) 19.195 1.661 ( 14.277 -14.277 -8.087) 21.750 3.497 ( -5.148 5.148 0.244) 7.284 3.611 ( -2.782 2.782 2.937) 4.910 4.160 ( -7.751 7.751 4.012) 11.673 7.959 ( -3.208 3.208 -5.208) 6.907 8.212 ( -4.077 4.077 2.031) 6.113 8.273 ( -1.510 1.510 5.234) 5.653 8.396 ( 5.956 -5.956 -1.598) 8.573 8.481 ( 1.895 -1.895 1.872) 3.269 8.730 ( 9.794 -9.794 -8.493) 16.248 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 10.510 -10.510 0.000) 14.863 0.820 ( 15.713 -15.713 0.000) 22.221 1.172 ( 20.819 -20.819 0.000) 29.442 3.614 ( -4.458 4.458 0.000) 6.305 3.686 ( -1.939 1.939 0.000) 2.742 4.341 ( -4.611 4.611 0.000) 6.520 7.978 ( -1.816 1.816 0.000) 2.568 8.214 ( 6.837 -6.837 0.000) 9.669 8.312 ( 0.901 -0.901 0.000) 1.274 8.338 ( -4.012 4.012 0.000) 5.674 8.475 ( 1.094 -1.094 0.000) 1.547 8.498 ( 4.278 -4.278 0.000) 6.050 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 -0.000 18.528) 18.528 1.099 ( 0.000 -0.000 18.528) 18.528 1.446 ( 0.000 -0.000 20.682) 20.682 3.487 ( -0.000 0.000 -9.474) 9.474 3.487 ( -0.000 0.000 -9.474) 9.474 4.476 ( 0.000 -0.000 0.108) 0.108 7.936 ( -0.000 0.000 -3.389) 3.389 7.936 ( -0.000 0.000 -3.389) 3.389 8.292 ( -0.000 0.000 -5.907) 5.907 8.470 ( 0.000 -0.000 1.076) 1.076 8.470 ( 0.000 -0.000 1.076) 1.076 8.789 ( 0.000 -0.000 19.416) 19.416 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 3.134 -3.134 14.366) 15.034 1.308 ( -0.478 0.478 14.676) 14.692 1.746 ( -6.660 6.660 12.061) 15.303 3.355 ( 0.903 -0.903 -10.324) 10.403 3.403 ( -2.677 2.677 -9.876) 10.577 4.358 ( 8.545 -8.545 -1.301) 12.155 7.904 ( -0.984 0.984 -4.721) 4.922 7.946 ( -3.335 3.335 -4.394) 6.446 8.188 ( 1.418 -1.418 -6.707) 7.000 8.492 ( -0.658 0.658 1.659) 1.903 8.523 ( -2.722 2.722 1.152) 4.018 9.010 ( 1.278 -1.278 20.885) 20.963 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 2.832 -2.832 10.449) 11.190 1.468 ( 0.116 -0.116 11.266) 11.267 1.996 ( -5.759 5.759 3.634) 8.919 3.210 ( 1.006 -1.006 -9.317) 9.425 3.380 ( -3.860 3.860 -7.194) 9.031 4.090 ( 11.177 -11.177 -1.298) 15.860 7.858 ( -0.616 0.616 -6.082) 6.144 7.919 ( 0.871 -0.871 -5.330) 5.471 8.094 ( 0.143 -0.143 -6.352) 6.355 8.548 ( -2.041 2.041 2.248) 3.659 8.612 ( -3.108 3.108 1.006) 4.508 9.252 ( -2.480 2.480 17.391) 17.741 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.479 -0.479 9.883) 9.906 1.572 ( 1.345 -1.345 8.449) 8.661 2.121 ( -3.611 3.611 -0.234) 5.112 3.100 ( -0.024 0.024 -6.229) 6.229 3.395 ( -1.970 1.970 -3.324) 4.337 3.836 ( 8.271 -8.271 -0.951) 11.735 7.798 ( -0.599 0.599 -5.843) 5.904 7.822 ( 1.287 -1.287 -4.998) 5.319 8.000 ( 2.279 -2.279 -4.344) 5.409 8.633 ( -2.662 2.662 1.772) 4.160 8.675 ( -2.088 2.088 -1.264) 3.212 9.532 ( -6.440 6.440 9.604) 13.236 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -0.709 0.709 10.976) 11.021 1.590 ( 3.958 -3.958 4.535) 7.204 2.186 ( -2.044 2.044 -0.163) 2.895 3.075 ( -2.064 2.064 -1.816) 3.437 3.370 ( 2.670 -2.670 0.823) 3.865 3.685 ( 2.427 -2.427 -2.841) 4.456 7.756 ( -0.446 0.446 -3.843) 3.895 7.762 ( -1.628 1.628 -4.136) 4.733 7.899 ( 2.597 -2.597 -1.769) 4.076 8.684 ( -1.822 1.822 -4.749) 5.403 8.703 ( -1.875 1.875 0.445) 2.688 9.744 ( -5.148 5.148 0.996) 7.348 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 6.774 -6.774 0.283) 9.583 1.666 ( 1.225 -1.225 11.066) 11.201 2.203 ( 0.119 -0.119 -1.225) 1.236 3.151 ( -3.934 3.934 1.874) 5.871 3.315 ( 3.983 -3.983 4.462) 7.186 3.638 ( -1.888 1.888 -4.372) 5.123 7.750 ( -2.245 2.245 -3.110) 4.444 7.780 ( -3.127 3.127 -2.333) 5.000 7.854 ( 0.648 -0.648 1.817) 2.035 8.650 ( -1.635 1.635 -7.794) 8.130 8.728 ( -0.263 0.263 -0.580) 0.689 9.780 ( 0.039 -0.039 -5.584) 5.584 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 7.301 -7.301 -2.019) 10.521 1.723 ( 4.910 -4.910 10.219) 12.354 2.159 ( 1.169 -1.169 -3.062) 3.480 3.291 ( -4.683 4.683 3.329) 7.412 3.300 ( 2.034 -2.034 5.056) 5.817 3.662 ( -4.157 4.157 -3.589) 6.888 7.771 ( -2.500 2.500 -2.954) 4.607 7.850 ( -4.426 4.426 -1.410) 6.416 7.933 ( -3.049 3.049 6.154) 7.514 8.581 ( -1.200 1.200 -8.887) 9.048 8.707 ( 1.460 -1.460 -0.427) 2.108 9.615 ( 6.437 -6.437 -8.224) 12.268 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 5.485 -5.485 -1.819) 7.967 1.669 ( 8.536 -8.536 7.377) 14.148 2.068 ( 3.321 -3.321 -3.893) 6.100 3.329 ( -0.737 0.737 2.215) 2.448 3.439 ( -4.419 4.419 2.474) 6.721 3.769 ( -6.994 6.994 -0.426) 9.901 7.805 ( -2.913 2.913 -2.088) 4.618 7.955 ( -5.392 5.392 -0.788) 7.666 8.112 ( -4.352 4.352 6.792) 9.166 8.511 ( -1.018 1.018 -6.323) 6.485 8.648 ( 3.360 -3.360 0.157) 4.754 9.302 ( 11.500 -11.500 -6.259) 17.426 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 4.549 -4.549 0.000) 6.433 1.476 ( 11.412 -11.412 0.000) 16.139 1.896 ( 8.869 -8.869 0.000) 12.542 3.393 ( -3.527 3.527 0.000) 4.988 3.552 ( -3.627 3.627 0.000) 5.130 3.971 ( -9.169 9.169 0.000) 12.968 7.861 ( -2.859 2.859 0.000) 4.044 8.088 ( -5.858 5.858 0.000) 8.284 8.253 ( -3.194 3.194 0.000) 4.517 8.496 ( -0.633 0.633 0.000) 0.895 8.542 ( 5.603 -5.603 0.000) 7.924 8.957 ( 12.981 -12.981 0.000) 18.358 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 0.000 -0.000 11.565) 11.565 1.463 ( 0.000 -0.000 11.565) 11.565 1.769 ( 0.000 -0.000 5.837) 5.837 3.237 ( -0.000 0.000 -10.670) 10.670 3.237 ( -0.000 0.000 -10.670) 10.670 4.444 ( -0.000 0.000 -2.691) 2.691 7.840 ( -0.000 0.000 -4.584) 4.584 7.840 ( -0.000 0.000 -4.584) 4.584 8.125 ( -0.000 0.000 -7.683) 7.683 8.498 ( 0.000 -0.000 1.236) 1.236 8.498 ( 0.000 -0.000 1.236) 1.236 9.297 ( 0.000 -0.000 21.812) 21.812 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 3.806 -3.806 7.059) 8.877 1.584 ( -0.322 0.322 7.965) 7.978 1.878 ( -5.486 5.486 -0.811) 7.801 3.111 ( 0.234 -0.234 -9.230) 9.236 3.169 ( -4.276 4.276 -8.890) 10.752 4.309 ( 7.583 -7.583 -2.523) 11.016 7.784 ( -0.128 0.128 -5.134) 5.137 7.830 ( -2.939 2.939 -5.134) 6.605 8.015 ( 0.847 -0.847 -7.375) 7.472 8.528 ( -1.228 1.228 1.373) 2.214 8.538 ( -2.017 2.017 0.134) 2.856 9.512 ( 2.917 -2.917 19.940) 20.363 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 1.037 -1.037 5.838) 6.019 1.673 ( -0.246 0.246 5.476) 5.487 1.987 ( -5.796 5.796 -3.256) 8.820 3.018 ( -0.458 0.458 -6.138) 6.172 3.215 ( -6.416 6.416 -6.302) 11.047 4.071 ( 9.961 -9.961 -0.426) 14.094 7.726 ( -0.174 0.174 -4.781) 4.787 7.798 ( 0.808 -0.808 -4.600) 4.740 7.948 ( -1.611 1.611 -5.486) 5.940 8.570 ( -2.021 2.021 -3.902) 4.837 8.587 ( -2.290 2.290 1.029) 3.398 9.650 ( 2.701 -2.701 14.944) 15.424 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -2.195 2.195 8.627) 9.169 1.712 ( 1.747 -1.747 3.260) 4.090 2.089 ( -5.127 5.127 -1.905) 7.497 2.997 ( -2.173 2.173 -2.421) 3.912 3.292 ( -5.196 5.196 -4.857) 8.808 3.844 ( 9.146 -9.146 1.251) 12.995 7.688 ( -0.881 0.881 -3.175) 3.411 7.724 ( 0.955 -0.955 -2.919) 3.216 7.926 ( 0.246 -0.246 -1.362) 1.405 8.532 ( -1.872 1.872 -9.697) 10.052 8.652 ( -2.372 2.372 0.012) 3.354 9.745 ( 0.987 -0.987 7.759) 7.884 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 5.533 -5.533 0.941) 7.882 1.794 ( -1.624 1.624 10.059) 10.317 2.161 ( -2.241 2.241 -2.220) 3.869 3.064 ( -4.243 4.243 0.362) 6.011 3.353 ( -3.675 3.675 -1.854) 5.517 3.664 ( 6.903 -6.903 0.825) 9.797 7.692 ( -0.396 0.396 -1.424) 1.531 7.695 ( -2.020 2.020 -1.491) 3.222 7.914 ( 1.423 -1.423 3.754) 4.259 8.448 ( -3.247 3.247 -13.744) 14.491 8.695 ( -1.569 1.569 -0.800) 2.359 9.772 ( 1.667 -1.667 1.338) 2.710 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 8.379 -8.379 -0.366) 11.856 1.913 ( 1.420 -1.420 8.213) 8.455 2.138 ( 0.531 -0.531 -3.910) 3.981 3.194 ( -5.437 5.437 1.162) 7.777 3.426 ( -0.071 0.071 4.344) 4.345 3.538 ( 1.027 -1.027 -3.832) 4.098 7.700 ( -1.319 1.319 -0.997) 2.115 7.746 ( -3.158 3.158 -0.649) 4.513 7.969 ( -0.522 0.522 7.163) 7.201 8.377 ( -4.273 4.273 -12.136) 13.557 8.710 ( -0.447 0.447 -0.579) 0.857 9.692 ( 4.768 -4.768 -1.623) 6.936 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 8.078 -8.078 0.000) 11.424 1.889 ( 5.366 -5.366 0.000) 7.589 2.088 ( 0.992 -0.992 0.000) 1.403 3.335 ( -5.347 5.347 0.000) 7.562 3.381 ( 3.497 -3.497 0.000) 4.946 3.603 ( -6.078 6.078 0.000) 8.596 7.733 ( -2.099 2.099 0.000) 2.968 7.831 ( -4.368 4.368 0.000) 6.177 8.071 ( -3.146 3.146 0.000) 4.449 8.394 ( -3.692 3.692 0.000) 5.221 8.701 ( 1.089 -1.089 0.000) 1.540 9.516 ( 8.675 -8.675 0.000) 12.268 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.000 -0.000 3.780) 3.780 1.647 ( 0.000 -0.000 3.780) 3.780 1.730 ( -0.000 0.000 -8.346) 8.346 3.010 ( -0.000 0.000 -7.529) 7.529 3.010 ( -0.000 0.000 -7.529) 7.529 4.362 ( -0.000 0.000 -3.682) 3.682 7.723 ( -0.000 0.000 -4.914) 4.914 7.723 ( -0.000 0.000 -4.914) 4.914 7.938 ( -0.000 0.000 -7.452) 7.452 8.528 ( 0.000 -0.000 1.208) 1.208 8.528 ( 0.000 -0.000 1.208) 1.208 9.788 ( 0.000 -0.000 18.173) 18.173 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.899 -0.899 -3.977) 4.175 1.691 ( -1.319 1.319 1.333) 2.292 1.781 ( -6.420 6.420 -4.392) 10.086 2.940 ( -0.427 0.427 -4.741) 4.780 2.998 ( -4.874 4.874 -5.194) 8.631 4.249 ( 5.679 -5.679 -2.290) 8.351 7.668 ( -0.164 0.164 -4.226) 4.232 7.710 ( -2.956 2.956 -4.503) 6.144 7.851 ( -0.041 0.041 -5.883) 5.884 8.533 ( 0.683 -0.683 -0.408) 1.049 8.556 ( -1.171 1.171 0.937) 1.903 9.929 ( 4.309 -4.309 14.048) 15.312 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -5.409 5.409 0.962) 7.710 1.740 ( -1.357 1.357 0.727) 2.053 1.906 ( -7.262 7.262 -2.425) 10.553 2.922 ( -1.593 1.593 -2.065) 3.056 3.085 ( -6.452 6.452 -4.220) 10.053 4.066 ( 7.951 -7.951 -0.051) 11.244 7.636 ( -0.694 0.694 -2.558) 2.739 7.708 ( -0.151 0.151 -2.722) 2.731 7.844 ( -4.076 4.076 -2.967) 6.483 8.460 ( 3.255 -3.255 -4.365) 6.344 8.601 ( -1.834 1.834 0.254) 2.606 9.938 ( 5.680 -5.680 8.508) 11.700 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 1.652 -1.652 0.367) 2.365 1.795 ( -6.500 6.500 4.687) 10.319 2.042 ( -5.284 5.284 -1.748) 7.675 2.969 ( -3.420 3.420 -0.327) 4.847 3.194 ( -6.085 6.085 -2.551) 8.976 3.874 ( 8.388 -8.388 0.883) 11.895 7.642 ( -1.418 1.418 -0.855) 2.180 7.681 ( 0.256 -0.256 -0.793) 0.872 7.948 ( -4.492 4.492 2.747) 6.921 8.285 ( 4.187 -4.187 -8.532) 10.386 8.646 ( -1.823 1.823 -0.292) 2.594 9.880 ( 4.682 -4.682 3.038) 7.285 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 5.955 -5.955 0.000) 8.422 1.955 ( -3.040 3.040 0.000) 4.299 2.101 ( -1.241 1.241 0.000) 1.755 3.071 ( -5.012 5.012 0.000) 7.088 3.323 ( -5.936 5.936 0.000) 8.394 3.682 ( 8.037 -8.037 0.000) 11.365 7.677 ( -0.285 0.285 0.000) 0.403 7.680 ( -2.121 2.121 0.000) 3.000 8.080 ( 4.346 -4.346 0.000) 6.146 8.141 ( -6.678 6.678 0.000) 9.444 8.682 ( -1.410 1.410 0.000) 1.993 9.792 ( 4.101 -4.101 0.000) 5.799 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 0.000 -13.031) 13.031 1.669 ( -0.000 0.000 -1.011) 1.011 1.669 ( -0.000 0.000 -1.011) 1.011 2.890 ( -0.000 0.000 -2.699) 2.699 2.890 ( -0.000 0.000 -2.699) 2.699 4.285 ( -0.000 0.000 -2.449) 2.449 7.619 ( -0.000 0.000 -3.349) 3.349 7.619 ( -0.000 0.000 -3.349) 3.349 7.788 ( -0.000 0.000 -4.662) 4.662 8.553 ( 0.000 -0.000 0.780) 0.780 8.553 ( 0.000 -0.000 0.780) 0.780 10.135 ( 0.000 -0.000 10.168) 10.168 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -7.008 7.008 -5.692) 11.429 1.687 ( -2.326 2.326 -0.696) 3.362 1.725 ( -5.439 5.439 -0.956) 7.751 2.876 ( -0.721 0.721 -1.040) 1.457 2.918 ( -4.041 4.041 -1.532) 5.917 4.208 ( 4.339 -4.339 -0.913) 6.204 7.594 ( -0.550 0.550 -1.672) 1.844 7.630 ( -3.086 3.086 -1.831) 4.733 7.749 ( -0.713 0.713 -2.262) 2.476 8.524 ( 3.041 -3.041 -0.253) 4.308 8.572 ( -0.932 0.932 0.338) 1.361 10.163 ( 5.065 -5.065 5.033) 8.754 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -10.408 10.408 0.000) 14.719 1.742 ( -1.939 1.939 0.000) 2.742 1.880 ( -7.122 7.122 0.000) 10.071 2.901 ( -1.950 1.950 0.000) 2.757 3.031 ( -5.888 5.888 0.000) 8.327 4.066 ( 6.997 -6.997 0.000) 9.895 7.605 ( -1.105 1.105 0.000) 1.563 7.674 ( -0.741 0.741 0.000) 1.048 7.808 ( -5.625 5.625 0.000) 7.955 8.401 ( 6.569 -6.569 0.000) 9.291 8.604 ( -1.521 1.521 0.000) 2.151 10.043 ( 6.639 -6.639 0.000) 9.390 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.000 -0.000 0.000) 0.000 1.648 ( 0.000 -0.000 0.000) 0.000 1.648 ( 0.000 -0.000 0.000) 0.000 2.861 ( 0.000 -0.000 0.000) 0.000 2.861 ( 0.000 -0.000 0.000) 0.000 4.254 ( 0.000 -0.000 0.000) 0.000 7.576 ( 0.000 -0.000 0.000) 0.000 7.576 ( 0.000 -0.000 0.000) 0.000 7.730 ( 0.000 -0.000 0.000) 0.000 8.563 ( 0.000 -0.000 0.000) 0.000 8.563 ( 0.000 -0.000 0.000) 0.000 10.260 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 -4.392 14.983) 15.614 1.217 ( 0.000 9.024 15.953) 18.328 1.636 ( 0.000 11.597 16.110) 19.850 3.462 ( -0.000 -2.054 -7.923) 8.185 3.539 ( -0.000 3.048 -9.233) 9.723 4.279 ( -0.000 -13.694 -1.408) 13.766 7.916 ( -0.000 -1.638 -3.271) 3.658 8.110 ( 0.000 11.306 -6.114) 12.854 8.222 ( -0.000 -4.900 -5.651) 7.480 8.491 ( 0.000 0.948 0.312) 0.998 8.515 ( 0.000 1.312 4.961) 5.132 8.759 ( 0.000 1.077 18.094) 18.126 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -2.218 -4.403 11.030) 12.082 1.454 ( 6.297 8.640 12.210) 16.229 1.936 ( -5.225 7.438 7.676) 11.897 3.340 ( 2.246 -0.428 -7.638) 7.973 3.468 ( -0.959 1.760 -7.847) 8.099 4.045 ( 4.464 -14.654 -2.386) 15.503 7.870 ( -2.851 -2.380 -4.154) 5.572 8.056 ( 4.010 -0.457 -6.996) 8.077 8.147 ( -0.620 0.363 -6.191) 6.233 8.508 ( -2.036 0.530 0.586) 2.184 8.603 ( 0.581 1.937 6.208) 6.529 9.046 ( -5.619 6.967 15.739) 18.106 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -3.114 -1.580 9.978) 10.571 1.579 ( 8.762 6.483 8.999) 14.134 2.108 ( -4.024 3.314 1.664) 5.472 3.223 ( 3.876 2.009 -6.710) 8.005 3.416 ( -0.011 -1.909 -2.533) 3.172 3.815 ( 2.873 -9.599 -2.672) 10.370 7.823 ( -2.763 -2.026 -4.590) 5.727 7.921 ( 2.454 -1.113 -6.859) 7.369 8.038 ( 2.841 -4.274 -4.261) 6.670 8.574 ( -5.532 1.068 0.550) 5.661 8.680 ( 0.481 1.287 4.193) 4.412 9.406 ( -9.889 9.491 9.971) 16.950 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -2.342 1.319 10.209) 10.557 1.616 ( 9.294 2.861 5.512) 11.178 2.182 ( -2.136 1.608 0.484) 2.717 3.149 ( 2.739 3.436 -3.968) 5.920 3.344 ( 3.844 -5.244 2.131) 6.842 3.696 ( -1.667 -3.213 -3.781) 5.234 7.788 ( -3.005 -0.480 -4.088) 5.097 7.817 ( 0.590 -0.559 -5.205) 5.268 7.911 ( 2.131 -4.401 -2.042) 5.300 8.657 ( -5.558 0.646 -0.507) 5.618 8.723 ( -0.112 0.819 1.309) 1.548 9.702 ( -9.589 6.217 2.425) 11.682 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 4.641 0.000 4.641) 6.563 1.575 ( 6.299 0.000 6.299) 8.909 2.210 ( -0.269 0.000 -0.269) 0.380 3.135 ( -0.660 0.000 -0.660) 0.934 3.291 ( 4.699 -0.000 4.699) 6.646 3.666 ( -3.692 0.000 -3.692) 5.221 7.777 ( -2.488 0.000 -2.488) 3.518 7.783 ( -3.772 -0.000 -3.772) 5.335 7.854 ( 0.595 0.000 0.595) 0.842 8.694 ( -3.073 -0.000 -3.073) 4.346 8.736 ( -0.225 0.000 -0.225) 0.319 9.815 ( -4.885 0.000 -4.885) 6.908 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 -8.180 11.206) 13.874 1.546 ( 0.000 6.308 10.898) 12.592 1.893 ( 0.000 6.833 4.777) 8.337 3.255 ( -0.000 1.472 -8.703) 8.826 3.293 ( -0.000 3.921 -10.393) 11.108 4.244 ( -0.000 -14.593 -1.651) 14.686 7.824 ( -0.000 -1.271 -4.336) 4.518 7.964 ( 0.000 7.880 -6.054) 9.937 8.071 ( -0.000 -4.113 -6.723) 7.882 8.496 ( -0.000 -0.434 0.215) 0.484 8.588 ( 0.000 6.398 1.517) 6.575 9.237 ( 0.000 -3.246 20.345) 20.603 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -1.576 -4.966 9.816) 11.113 1.695 ( 5.917 6.413 7.411) 11.448 2.014 ( -4.411 4.826 -0.748) 6.581 3.154 ( 4.273 3.496 -7.218) 9.087 3.287 ( -5.846 4.686 -6.745) 10.081 4.014 ( 4.752 -14.933 -0.541) 15.681 7.763 ( -1.202 -1.360 -4.575) 4.921 7.901 ( 4.509 -0.243 -5.702) 7.274 8.002 ( -2.237 0.912 -5.627) 6.123 8.508 ( -4.578 -1.460 -0.470) 4.828 8.671 ( 0.381 5.507 -0.290) 5.528 9.436 ( -1.661 -1.059 15.726) 15.849 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -2.285 -0.210 10.832) 11.072 1.745 ( 7.639 3.697 4.550) 9.629 2.108 ( -4.437 4.052 -1.043) 6.099 3.085 ( 2.876 4.376 -4.499) 6.904 3.345 ( -4.114 3.896 -3.450) 6.634 3.789 ( 4.880 -11.978 0.380) 12.939 7.714 ( -1.721 -0.595 -4.126) 4.510 7.789 ( 2.821 -0.645 -3.947) 4.894 7.951 ( 1.569 -1.452 -2.496) 3.287 8.552 ( -7.503 -0.964 -3.035) 8.151 8.699 ( 0.336 3.109 -2.315) 3.891 9.621 ( -4.122 1.216 8.075) 9.148 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 1.675 -0.363 8.257) 8.433 1.720 ( 6.594 0.869 4.941) 8.286 2.181 ( -2.191 2.117 -0.842) 3.161 3.086 ( -0.940 3.728 -1.575) 4.155 3.387 ( 0.738 2.538 0.855) 2.778 3.629 ( 1.638 -6.890 -1.072) 7.163 7.696 ( -2.695 0.303 -3.264) 4.244 7.733 ( 0.469 0.590 -1.568) 1.739 7.895 ( 2.424 -1.444 1.125) 3.038 8.566 ( -5.748 0.842 -8.292) 10.124 8.705 ( -1.487 1.358 -1.739) 2.660 9.729 ( -3.255 -0.319 0.751) 3.356 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 11.035 -3.900 -0.380) 11.710 1.805 ( 2.019 -1.002 10.101) 10.349 2.174 ( 0.083 -1.212 -3.016) 3.251 3.151 ( -4.861 0.913 1.427) 5.147 3.403 ( 4.335 -0.838 4.166) 6.071 3.580 ( -2.593 3.084 -3.172) 5.128 7.702 ( -3.131 0.599 -2.413) 3.999 7.755 ( -2.416 2.092 0.178) 3.201 7.906 ( 0.557 1.224 4.411) 4.612 8.520 ( -3.768 2.148 -11.114) 11.930 8.720 ( -1.192 0.566 -0.821) 1.554 9.698 ( 1.084 -4.086 -3.611) 5.559 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 11.592 -2.787 -1.168) 11.980 1.838 ( 5.143 -4.834 7.605) 10.376 2.102 ( -0.026 -2.526 -4.042) 4.766 3.246 ( -6.178 -2.544 4.483) 8.046 3.366 ( -0.412 -2.253 -1.982) 3.029 3.681 ( -1.416 11.239 0.264) 11.331 7.729 ( -3.413 1.331 -1.407) 3.924 7.836 ( -4.107 3.812 0.482) 5.624 8.006 ( -3.384 1.458 5.159) 6.339 8.462 ( -2.666 2.566 -8.456) 9.231 8.722 ( 1.275 0.444 -0.026) 1.351 9.529 ( 7.225 -7.498 -3.777) 11.077 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 10.624 1.360 -0.000) 10.711 1.726 ( 8.810 -7.794 -0.000) 11.763 2.029 ( 2.001 -4.079 0.000) 4.543 3.306 ( -3.380 -2.688 0.000) 4.319 3.375 ( -9.065 -1.805 0.000) 9.243 3.863 ( -1.430 14.943 -0.000) 15.012 7.783 ( -3.579 2.005 0.000) 4.103 7.952 ( -5.259 5.334 -0.000) 7.491 8.100 ( -6.780 -2.162 0.000) 7.116 8.466 ( -1.613 2.168 -0.000) 2.702 8.689 ( 4.226 -0.722 -0.000) 4.287 9.282 ( 13.094 -8.233 -0.000) 15.467 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -0.000 -5.270 4.656) 7.032 1.728 ( 0.000 6.030 4.279) 7.394 1.878 ( 0.000 6.621 -4.843) 8.203 3.070 ( -0.000 4.276 -7.862) 8.950 3.075 ( -0.000 5.183 -5.796) 7.775 4.202 ( -0.000 -12.150 -1.736) 12.274 7.714 ( -0.000 -0.703 -4.605) 4.658 7.825 ( 0.000 6.950 -5.311) 8.747 7.910 ( -0.000 -2.199 -6.314) 6.686 8.505 ( -0.000 -2.026 0.487) 2.084 8.594 ( 0.000 4.954 -0.795) 5.017 9.692 ( 0.000 -6.758 16.773) 18.084 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -2.033 1.454 6.085) 6.578 1.801 ( 4.886 5.939 1.510) 7.837 1.952 ( -5.858 7.058 -3.002) 9.651 3.007 ( 2.628 4.391 -5.092) 7.219 3.155 ( -5.406 7.855 -4.039) 10.356 4.011 ( 3.966 -12.907 0.232) 13.504 7.660 ( -0.853 -0.563 -3.728) 3.866 7.788 ( 3.702 0.811 -3.674) 5.278 7.888 ( -3.116 4.102 -3.624) 6.298 8.482 ( -1.664 -3.226 -1.941) 4.116 8.621 ( -0.327 3.325 -2.820) 4.372 9.768 ( 0.638 -7.332 11.352) 13.529 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -1.910 3.682 8.028) 9.036 1.808 ( 5.306 3.509 1.471) 6.529 2.075 ( -4.664 5.888 -1.716) 7.705 2.998 ( -1.196 3.794 -2.953) 4.954 3.268 ( -2.949 8.859 -2.376) 9.635 3.817 ( 5.003 -11.993 1.491) 13.080 7.636 ( -1.930 -0.248 -2.267) 2.987 7.729 ( 2.428 0.958 -1.314) 2.922 7.938 ( -0.008 2.768 1.726) 3.262 8.398 ( -0.474 -1.340 -9.092) 9.202 8.638 ( -3.000 1.115 -1.749) 3.647 9.785 ( -0.199 -5.928 5.141) 7.850 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 9.173 -2.541 0.379) 9.526 1.917 ( -0.655 2.805 7.750) 8.268 2.127 ( -1.487 1.247 -3.500) 4.002 3.060 ( -5.288 3.432 -0.650) 6.337 3.387 ( -0.973 9.994 -0.271) 10.045 3.638 ( 4.593 -10.716 0.853) 11.690 7.643 ( -2.783 -0.105 -1.057) 2.979 7.722 ( 0.735 2.242 0.042) 2.360 7.998 ( 2.537 -0.225 7.899) 8.299 8.284 ( -2.707 3.730 -13.113) 13.900 8.672 ( -3.256 0.637 -0.803) 3.413 9.750 ( 0.535 -5.534 0.671) 5.600 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 11.796 -4.813 -0.000) 12.740 1.979 ( 2.221 -1.426 -0.000) 2.639 2.091 ( -0.435 -2.039 0.000) 2.085 3.174 ( -7.146 2.585 0.000) 7.600 3.467 ( 3.495 -9.477 0.000) 10.101 3.529 ( -0.884 11.303 -0.000) 11.338 7.673 ( -3.004 0.418 0.000) 3.033 7.761 ( -1.344 3.448 -0.000) 3.700 8.025 ( 0.289 -1.062 0.000) 1.100 8.300 ( -3.858 6.230 -0.000) 7.328 8.708 ( -1.536 1.003 0.000) 1.834 9.657 ( 3.370 -6.311 0.000) 7.155 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.000 6.013 -3.310) 6.864 1.762 ( 0.000 6.881 -2.906) 7.470 1.770 ( 0.000 7.363 -0.039) 7.364 2.922 ( -0.000 2.516 -4.279) 4.964 2.985 ( 0.000 7.613 -1.888) 7.843 4.167 ( -0.000 -9.276 -1.077) 9.338 7.617 ( -0.000 -0.177 -3.133) 3.138 7.720 ( 0.000 7.580 -3.187) 8.223 7.784 ( -0.000 -0.333 -3.895) 3.909 8.517 ( -0.000 -3.036 0.463) 3.071 8.564 ( -0.000 0.842 -1.309) 1.556 10.013 ( 0.000 -9.193 9.402) 13.149 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -3.691 11.816 1.930) 12.528 1.799 ( 2.658 6.036 -0.552) 6.618 1.909 ( -4.978 8.364 -0.702) 9.759 2.910 ( -1.313 2.066 -2.491) 3.492 3.097 ( -1.917 10.342 -0.946) 10.560 4.019 ( 3.229 -10.831 0.229) 11.305 7.596 ( -1.367 -0.115 -1.444) 1.992 7.727 ( 2.685 1.953 -1.328) 3.576 7.833 ( -4.242 7.877 -1.052) 9.008 8.424 ( 5.938 -5.203 -1.972) 8.137 8.576 ( -3.836 -0.451 -0.788) 3.942 9.958 ( 1.668 -10.441 4.136) 11.354 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 5.508 1.847 -0.000) 5.809 1.864 ( -3.706 9.615 -0.000) 10.304 2.039 ( -3.588 4.801 -0.000) 5.994 2.956 ( -4.162 2.644 0.000) 4.931 3.241 ( -1.262 11.064 -0.000) 11.135 3.839 ( 4.701 -11.408 0.000) 12.339 7.609 ( -2.331 -0.233 0.000) 2.343 7.714 ( 1.902 1.823 -0.000) 2.635 7.995 ( -5.059 9.318 -0.000) 10.603 8.238 ( 8.159 -6.531 -0.000) 10.451 8.618 ( -4.286 -0.152 0.000) 4.289 9.849 ( 1.000 -8.314 0.000) 8.373 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 14.467 0.000) 14.467 1.734 ( 0.000 6.372 0.000) 6.372 1.764 ( 0.000 8.318 0.000) 8.318 2.870 ( 0.000 0.817 0.000) 0.817 2.966 ( 0.000 8.325 0.000) 8.325 4.153 ( -0.000 -8.027 0.000) 8.027 7.577 ( 0.000 0.049 0.000) 0.049 7.680 ( 0.000 8.083 0.000) 8.083 7.735 ( 0.000 0.420 0.000) 0.420 8.523 ( -0.000 -3.349 0.000) 3.349 8.546 ( -0.000 -1.309 0.000) 1.309 10.128 ( -0.000 -10.029 0.000) 10.029 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 0.000 0.575 10.891) 10.906 1.885 ( 0.000 5.960 4.426) 7.424 2.011 ( 0.000 4.457 -2.564) 5.142 3.168 ( -0.000 2.877 -8.082) 8.579 3.245 ( 0.000 8.605 -1.518) 8.737 3.856 ( -0.000 -15.134 0.557) 15.144 7.692 ( -0.000 -1.006 -3.835) 3.964 7.842 ( -0.000 -3.253 -3.775) 4.983 7.972 ( 0.000 4.241 -3.615) 5.573 8.429 ( -0.000 -4.321 -1.344) 4.526 8.704 ( -0.000 2.532 -2.904) 3.852 9.570 ( 0.000 -0.999 10.696) 10.743 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -0.657 3.433 11.673) 12.185 1.915 ( 7.726 2.834 1.588) 8.382 2.092 ( -5.067 4.045 -0.606) 6.512 3.091 ( 0.615 1.400 -6.517) 6.694 3.373 ( -0.849 10.222 0.668) 10.279 3.682 ( 1.626 -13.519 1.278) 13.676 7.648 ( -1.076 -0.410 -3.111) 3.317 7.769 ( 1.412 -1.582 -1.570) 2.638 7.974 ( 3.725 2.021 0.917) 4.336 8.390 ( -6.905 -4.292 -3.429) 8.824 8.676 ( -0.699 0.785 -4.769) 4.883 9.667 ( -1.435 0.027 4.566) 4.786 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 5.389 0.000 5.389) 7.621 1.859 ( 5.082 0.000 5.082) 7.187 2.151 ( -2.322 0.000 -2.322) 3.284 3.052 ( -3.356 0.000 -3.356) 4.746 3.494 ( 3.037 0.000 3.037) 4.294 3.548 ( -0.261 -0.000 -0.261) 0.369 7.633 ( -2.184 0.000 -2.184) 3.088 7.741 ( 0.502 0.000 0.502) 0.710 7.965 ( 4.691 0.000 4.691) 6.634 8.390 ( -7.379 0.000 -7.379) 10.436 8.652 ( -3.401 0.000 -3.401) 4.810 9.705 ( 0.023 -0.000 0.023) 0.032 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -0.000 6.567 8.258) 10.551 1.946 ( 0.000 7.336 -2.517) 7.756 1.949 ( -0.000 6.006 1.245) 6.133 2.988 ( 0.000 2.333 -6.439) 6.848 3.230 ( -0.000 12.122 -0.003) 12.122 3.880 ( 0.000 -13.709 1.164) 13.758 7.611 ( 0.000 -0.261 -2.591) 2.604 7.772 ( 0.000 -0.678 -2.066) 2.175 7.926 ( -0.000 8.384 -0.526) 8.400 8.406 ( -0.000 -6.224 -0.551) 6.249 8.587 ( 0.000 0.935 -5.503) 5.582 9.780 ( 0.000 -8.000 6.330) 10.201 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 1.672 4.142 6.711) 8.061 1.937 ( 4.912 4.336 0.800) 6.600 2.062 ( -4.022 3.526 -1.977) 5.702 2.958 ( -2.581 1.358 -3.564) 4.605 3.389 ( 0.491 13.378 0.464) 13.395 3.718 ( 1.808 -13.586 1.147) 13.754 7.593 ( -1.135 -0.049 -1.208) 1.658 7.748 ( 0.873 0.336 -0.388) 1.013 8.044 ( 0.605 7.692 4.007) 8.694 8.287 ( 2.688 -5.514 -4.690) 7.722 8.560 ( -4.892 -0.632 -3.163) 5.860 9.747 ( -0.260 -5.401 1.853) 5.716 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 10.301 -2.282 -0.000) 10.551 2.007 ( 0.436 1.756 -0.000) 1.810 2.071 ( -1.432 -2.332 0.000) 2.737 3.007 ( -6.144 0.968 0.000) 6.220 3.539 ( 2.246 -13.105 0.000) 13.296 3.543 ( 1.496 13.750 -0.000) 13.832 7.606 ( -2.156 0.082 0.000) 2.158 7.750 ( 0.036 1.175 -0.000) 1.176 8.094 ( 4.970 -5.846 0.000) 7.674 8.222 ( -2.424 8.915 -0.000) 9.238 8.606 ( -6.469 -0.660 0.000) 6.503 9.706 ( 1.183 -2.241 0.000) 2.534 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 12.843 0.000) 12.843 1.898 ( 0.000 6.003 -0.000) 6.003 1.962 ( 0.000 6.400 0.000) 6.400 2.900 ( 0.000 1.503 0.000) 1.503 3.232 ( 0.000 13.128 0.000) 13.128 3.897 ( -0.000 -12.712 0.000) 12.712 7.578 ( 0.000 0.060 0.000) 0.060 7.746 ( 0.000 0.409 0.000) 0.409 7.925 ( 0.000 11.393 0.000) 11.393 8.400 ( -0.000 -6.950 0.000) 6.950 8.508 ( -0.000 -1.573 0.000) 1.573 9.858 ( -0.000 -10.318 0.000) 10.318 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 0.000 -0.000 0.000) 0.000 2.011 ( -0.000 -3.008 0.000) 3.008 2.011 ( 0.000 3.008 -0.000) 3.008 2.923 ( 0.000 -0.000 0.000) 0.000 3.567 ( -0.000 -14.271 0.000) 14.271 3.567 ( 0.000 14.271 0.000) 14.271 7.579 ( 0.000 -0.000 0.000) 0.000 7.752 ( 0.000 -0.000 0.000) 0.000 8.191 ( -0.000 -10.224 0.000) 10.224 8.191 ( 0.000 10.224 0.000) 10.224 8.486 ( 0.000 -0.000 0.000) 0.000 9.721 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 680.645 680.645 680.645 -0.000 0.000 0.000 3/20736 20.0 123.279 123.279 123.279 -0.000 0.000 0.000 3/20736 30.0 51.239 51.239 51.239 -0.000 0.000 0.000 3/20736 40.0 30.277 30.277 30.277 -0.000 0.000 0.000 3/20736 50.0 20.842 20.842 20.842 -0.000 0.000 0.000 3/20736 60.0 15.480 15.480 15.480 -0.000 0.000 0.000 3/20736 70.0 12.090 12.090 12.090 -0.000 0.000 0.000 3/20736 80.0 9.818 9.818 9.818 -0.000 0.000 0.000 3/20736 90.0 8.224 8.224 8.224 -0.000 0.000 0.000 3/20736 100.0 7.062 7.062 7.062 -0.000 0.000 0.000 3/20736 110.0 6.184 6.184 6.184 -0.000 0.000 0.000 3/20736 120.0 5.501 5.501 5.501 -0.000 0.000 0.000 3/20736 130.0 4.957 4.957 4.957 -0.000 0.000 0.000 3/20736 140.0 4.513 4.513 4.513 -0.000 0.000 0.000 3/20736 150.0 4.145 4.145 4.145 -0.000 0.000 0.000 3/20736 160.0 3.834 3.834 3.834 -0.000 0.000 0.000 3/20736 170.0 3.569 3.569 3.569 -0.000 0.000 0.000 3/20736 180.0 3.340 3.340 3.340 -0.000 0.000 0.000 3/20736 190.0 3.139 3.139 3.139 -0.000 0.000 0.000 3/20736 200.0 2.963 2.963 2.963 -0.000 0.000 0.000 3/20736 210.0 2.806 2.806 2.806 -0.000 0.000 0.000 3/20736 220.0 2.666 2.666 2.666 -0.000 0.000 0.000 3/20736 230.0 2.540 2.540 2.540 -0.000 0.000 0.000 3/20736 240.0 2.425 2.425 2.425 -0.000 0.000 0.000 3/20736 250.0 2.321 2.321 2.321 -0.000 0.000 0.000 3/20736 260.0 2.226 2.226 2.226 -0.000 0.000 0.000 3/20736 270.0 2.139 2.139 2.139 -0.000 0.000 0.000 3/20736 280.0 2.058 2.058 2.058 -0.000 0.000 0.000 3/20736 290.0 1.984 1.984 1.984 -0.000 0.000 0.000 3/20736 300.0 1.915 1.915 1.915 -0.000 0.000 0.000 3/20736 310.0 1.851 1.851 1.851 -0.000 0.000 0.000 3/20736 320.0 1.791 1.791 1.791 -0.000 0.000 0.000 3/20736 330.0 1.735 1.735 1.735 -0.000 0.000 0.000 3/20736 340.0 1.682 1.682 1.682 -0.000 0.000 0.000 3/20736 350.0 1.633 1.633 1.633 -0.000 0.000 0.000 3/20736 360.0 1.587 1.587 1.587 -0.000 0.000 0.000 3/20736 370.0 1.543 1.543 1.543 -0.000 0.000 0.000 3/20736 380.0 1.502 1.502 1.502 -0.000 0.000 0.000 3/20736 390.0 1.462 1.462 1.462 -0.000 0.000 0.000 3/20736 400.0 1.425 1.425 1.425 -0.000 0.000 0.000 3/20736 410.0 1.390 1.390 1.390 -0.000 0.000 0.000 3/20736 420.0 1.357 1.357 1.357 -0.000 0.000 0.000 3/20736 430.0 1.325 1.325 1.325 -0.000 0.000 0.000 3/20736 440.0 1.294 1.294 1.294 -0.000 0.000 0.000 3/20736 450.0 1.266 1.266 1.266 -0.000 0.000 0.000 3/20736 460.0 1.238 1.238 1.238 -0.000 0.000 0.000 3/20736 470.0 1.211 1.211 1.211 -0.000 0.000 0.000 3/20736 480.0 1.186 1.186 1.186 -0.000 0.000 0.000 3/20736 490.0 1.162 1.162 1.162 -0.000 0.000 0.000 3/20736 500.0 1.139 1.139 1.139 -0.000 0.000 0.000 3/20736 510.0 1.116 1.116 1.116 -0.000 0.000 0.000 3/20736 520.0 1.095 1.095 1.095 -0.000 0.000 0.000 3/20736 530.0 1.074 1.074 1.074 -0.000 0.000 0.000 3/20736 540.0 1.054 1.054 1.054 -0.000 0.000 0.000 3/20736 550.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/20736 560.0 1.017 1.017 1.017 -0.000 0.000 0.000 3/20736 570.0 0.999 0.999 0.999 -0.000 0.000 0.000 3/20736 580.0 0.982 0.982 0.982 -0.000 0.000 0.000 3/20736 590.0 0.965 0.965 0.965 -0.000 0.000 0.000 3/20736 600.0 0.949 0.949 0.949 -0.000 0.000 0.000 3/20736 610.0 0.934 0.934 0.934 -0.000 0.000 0.000 3/20736 620.0 0.919 0.919 0.919 -0.000 0.000 0.000 3/20736 630.0 0.904 0.904 0.904 -0.000 0.000 0.000 3/20736 640.0 0.890 0.890 0.890 -0.000 0.000 0.000 3/20736 650.0 0.877 0.877 0.877 -0.000 0.000 0.000 3/20736 660.0 0.864 0.864 0.864 -0.000 0.000 0.000 3/20736 670.0 0.851 0.851 0.851 -0.000 0.000 0.000 3/20736 680.0 0.838 0.838 0.838 -0.000 0.000 0.000 3/20736 690.0 0.826 0.826 0.826 -0.000 0.000 0.000 3/20736 700.0 0.815 0.815 0.815 -0.000 0.000 0.000 3/20736 710.0 0.803 0.803 0.803 -0.000 0.000 0.000 3/20736 720.0 0.792 0.792 0.792 -0.000 0.000 0.000 3/20736 730.0 0.782 0.782 0.782 -0.000 0.000 0.000 3/20736 740.0 0.771 0.771 0.771 -0.000 0.000 0.000 3/20736 750.0 0.761 0.761 0.761 -0.000 0.000 0.000 3/20736 760.0 0.751 0.751 0.751 -0.000 0.000 0.000 3/20736 770.0 0.741 0.741 0.741 -0.000 0.000 0.000 3/20736 780.0 0.732 0.732 0.732 -0.000 0.000 0.000 3/20736 790.0 0.723 0.723 0.723 -0.000 0.000 0.000 3/20736 800.0 0.714 0.714 0.714 -0.000 0.000 0.000 3/20736 810.0 0.705 0.705 0.705 -0.000 0.000 0.000 3/20736 820.0 0.697 0.697 0.697 -0.000 0.000 0.000 3/20736 830.0 0.688 0.688 0.688 -0.000 0.000 0.000 3/20736 840.0 0.680 0.680 0.680 -0.000 0.000 0.000 3/20736 850.0 0.672 0.672 0.672 -0.000 0.000 0.000 3/20736 860.0 0.665 0.665 0.665 -0.000 0.000 0.000 3/20736 870.0 0.657 0.657 0.657 -0.000 0.000 0.000 3/20736 880.0 0.650 0.650 0.650 -0.000 0.000 0.000 3/20736 890.0 0.642 0.642 0.642 -0.000 0.000 0.000 3/20736 900.0 0.635 0.635 0.635 -0.000 0.000 0.000 3/20736 910.0 0.629 0.629 0.629 -0.000 0.000 0.000 3/20736 920.0 0.622 0.622 0.622 -0.000 0.000 0.000 3/20736 930.0 0.615 0.615 0.615 -0.000 0.000 0.000 3/20736 940.0 0.609 0.609 0.609 -0.000 0.000 0.000 3/20736 950.0 0.602 0.602 0.602 -0.000 0.000 0.000 3/20736 960.0 0.596 0.596 0.596 -0.000 0.000 0.000 3/20736 970.0 0.590 0.590 0.590 -0.000 0.000 0.000 3/20736 980.0 0.584 0.584 0.584 -0.000 0.000 0.000 3/20736 990.0 0.578 0.578 0.578 -0.000 0.000 0.000 3/20736 1000.0 0.573 0.573 0.573 -0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:09:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|