----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:11:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.247705560000000 3.247705560000000 b 3.247705560000000 0.000000000000000 3.247705560000000 c 3.247705560000000 3.247705560000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 *3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 *4 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.495411119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.495411119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.495411119999999 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 3 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 4 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 5 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 6 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 7 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 *9 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 3 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 3 11 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 12 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 *13 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 4 14 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 4 15 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 4 16 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.990822239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.990822239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.990822239999998 Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 2 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 2 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 2 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 2 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 2 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 2 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 2 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 2 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 26 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 2 27 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 2 28 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 29 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 2 30 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 31 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 32 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 2 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 2 42 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 2 43 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 2 44 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 2 45 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 2 46 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 2 47 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 2 48 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 2 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 58 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 2 59 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 2 60 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 61 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 2 62 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 63 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 64 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 2 *65 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 3 66 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 3 67 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 3 68 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 3 69 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 3 70 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 3 71 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 3 72 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 3 73 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 3 74 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 3 75 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 3 76 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 3 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 3 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 3 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 3 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 3 81 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 3 82 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 3 83 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 3 84 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 3 85 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 3 86 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 3 87 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 3 88 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 3 89 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 3 90 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 3 91 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 3 92 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 3 93 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 3 94 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 3 95 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 3 96 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 3 *97 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 4 98 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 4 99 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 4 100 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 4 101 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 4 102 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 4 103 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 4 104 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 4 105 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 4 106 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 4 107 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 4 108 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 4 109 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 4 110 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 4 111 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 4 112 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 4 113 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 4 114 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 4 115 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 4 116 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 4 117 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 4 118 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 4 119 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 4 120 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 4 121 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 4 122 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 4 123 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 4 124 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 4 125 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 4 126 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 4 127 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 4 128 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 32.7793010 0.0000000 0.0000000 0.0000000 32.7793010 0.0000000 0.0000000 0.0000000 32.7793010 -------------------------- Born effective charges -------------------------- 1 Li 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 2 Li 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 3 Ca 2.0064285 0.0000000 0.0000000 0.0000000 2.0064285 0.0000000 0.0000000 0.0000000 2.0064285 4 Si -3.1422203 0.0000000 0.0000000 0.0000000 -3.1422203 0.0000000 0.0000000 0.0000000 -3.1422203 ---------------------------------------------------------------------------- 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: 93 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: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.036 --------------------------------- 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: 93 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 04:11:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:11:23]------------------------- 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 3.247705560000000 3.247705560000000 b 3.247705560000000 0.000000000000000 3.247705560000000 c 3.247705560000000 3.247705560000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.990822239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.990822239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.990822239999998 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 9 65 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 65 66 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 65 67 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 65 68 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 65 69 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 65 70 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 65 71 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 65 72 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 65 73 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 65 74 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 65 75 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 65 76 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 65 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 65 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 65 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 65 81 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 65 82 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 65 83 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 65 84 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 65 85 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 65 86 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 65 87 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 65 88 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 65 89 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 65 90 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 65 91 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 65 92 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 65 93 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 65 94 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 65 95 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 65 96 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 65 97 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 97 98 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 97 99 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 97 100 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 97 101 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 97 102 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 97 103 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 97 104 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 97 105 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 97 106 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 97 107 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 97 108 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 97 109 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 97 110 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 97 111 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 97 112 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 97 113 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 97 114 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 97 115 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 97 116 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 97 117 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 97 118 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 97 119 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 97 120 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 97 121 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 97 122 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 97 123 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 97 124 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 97 125 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 97 126 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 97 127 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 97 128 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 32.7793010 0.0000000 0.0000000 0.0000000 32.7793010 0.0000000 0.0000000 0.0000000 32.7793010 -------------------------- Born effective charges -------------------------- 1 Li 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 2 Li 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 3 Ca 2.0064285 0.0000000 0.0000000 0.0000000 2.0064285 0.0000000 0.0000000 0.0000000 2.0064285 4 Si -3.1422203 0.0000000 0.0000000 0.0000000 -3.1422203 0.0000000 0.0000000 0.0000000 -3.1422203 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) 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 04:11:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:11:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [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 3.247705560000000 3.247705560000000 b 3.247705560000000 0.000000000000000 3.247705560000000 c 3.247705560000000 3.247705560000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 4 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.990822239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.990822239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.990822239999998 Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 9 65 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 65 66 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 65 67 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 65 68 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 65 69 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 65 70 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 65 71 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 65 72 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 65 73 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 65 74 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 65 75 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 65 76 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 65 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 65 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 65 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 65 81 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 65 82 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 65 83 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 65 84 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 65 85 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 65 86 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 65 87 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 65 88 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 65 89 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 65 90 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 65 91 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 65 92 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 65 93 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 65 94 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 65 95 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 65 96 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 65 97 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 97 98 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 97 99 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 97 100 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 97 101 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 97 102 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 97 103 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 97 104 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 97 105 Si 0.00000000000000 0.25000000000000 0.25000000000000 28.085 > 97 106 Si 0.50000000000000 0.25000000000000 0.25000000000000 28.085 > 97 107 Si 0.00000000000000 0.75000000000000 0.25000000000000 28.085 > 97 108 Si 0.50000000000000 0.75000000000000 0.25000000000000 28.085 > 97 109 Si 0.00000000000000 0.25000000000000 0.75000000000000 28.085 > 97 110 Si 0.50000000000000 0.25000000000000 0.75000000000000 28.085 > 97 111 Si 0.00000000000000 0.75000000000000 0.75000000000000 28.085 > 97 112 Si 0.50000000000000 0.75000000000000 0.75000000000000 28.085 > 97 113 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 97 114 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 97 115 Si 0.25000000000000 0.50000000000000 0.25000000000000 28.085 > 97 116 Si 0.75000000000000 0.50000000000000 0.25000000000000 28.085 > 97 117 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 97 118 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 97 119 Si 0.25000000000000 0.50000000000000 0.75000000000000 28.085 > 97 120 Si 0.75000000000000 0.50000000000000 0.75000000000000 28.085 > 97 121 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 97 122 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 97 123 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 97 124 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 97 125 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 97 126 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 97 127 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 97 128 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 32.7793010 0.0000000 0.0000000 0.0000000 32.7793010 0.0000000 0.0000000 0.0000000 32.7793010 -------------------------- Born effective charges -------------------------- 1 Li 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 2 Li 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 0.0000000 0.0000000 0.0000000 0.5678959 3 Ca 2.0064285 0.0000000 0.0000000 0.0000000 2.0064285 0.0000000 0.0000000 0.0000000 2.0064285 4 Si -3.1422203 0.0000000 0.0000000 0.0000000 -3.1422203 0.0000000 0.0000000 0.0000000 -3.1422203 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.01, Number of G-points: 307, Lambda: 0.61 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 10.599 ( 0.000 0.000 0.000) 0.000 10.599 ( 0.000 0.000 0.000) 0.000 10.599 ( 0.000 0.000 0.000) 0.000 10.861 ( 0.000 0.000 0.000) 0.000 10.861 ( 0.000 0.000 0.000) 0.000 10.861 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -19.862 19.862 19.862) 34.402 0.732 ( -19.862 19.862 19.862) 34.402 1.321 ( -36.770 36.770 36.770) 63.687 5.733 ( 1.021 -1.021 -1.021) 1.768 5.733 ( 1.021 -1.021 -1.021) 1.768 6.455 ( 1.441 -1.441 -1.441) 2.496 10.583 ( 0.922 -0.922 -0.922) 1.596 10.583 ( 0.922 -0.922 -0.922) 1.596 10.666 ( -2.927 2.927 2.927) 5.069 10.862 ( -0.122 0.122 0.122) 0.211 10.862 ( -0.122 0.122 0.122) 0.211 10.870 ( 3.286 -3.286 -3.286) 5.691 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -17.223 17.223 17.223) 29.830 1.393 ( -17.223 17.223 17.223) 29.830 2.587 ( -33.928 33.928 33.928) 58.766 5.687 ( 1.439 -1.439 -1.439) 2.492 5.687 ( 1.439 -1.439 -1.439) 2.492 6.393 ( 1.777 -1.777 -1.777) 3.078 10.534 ( 1.752 -1.752 -1.752) 3.034 10.534 ( 1.752 -1.752 -1.752) 3.034 10.587 ( 6.691 -6.691 -6.691) 11.590 10.879 ( -0.939 0.939 0.939) 1.626 10.879 ( -0.939 0.939 0.939) 1.626 10.942 ( -6.910 6.910 6.910) 11.969 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -14.620 14.620 14.620) 25.323 1.957 ( -14.620 14.620 14.620) 25.323 3.666 ( -25.519 25.519 25.519) 44.201 5.630 ( 1.865 -1.865 -1.865) 3.230 5.630 ( 1.865 -1.865 -1.865) 3.230 6.362 ( -0.808 0.808 0.808) 1.400 10.346 ( 5.894 -5.894 -5.894) 10.208 10.468 ( 1.839 -1.839 -1.839) 3.185 10.468 ( 1.839 -1.839 -1.839) 3.185 10.931 ( -1.957 1.957 1.957) 3.389 10.931 ( -1.957 1.957 1.957) 3.389 11.224 ( -8.251 8.251 8.251) 14.291 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -12.695 12.695 12.695) 21.989 2.441 ( -12.695 12.695 12.695) 21.989 4.307 ( -9.925 9.925 9.925) 17.191 5.544 ( 3.089 -3.089 -3.089) 5.350 5.544 ( 3.089 -3.089 -3.089) 5.350 6.504 ( -7.323 7.323 7.323) 12.685 10.215 ( 1.139 -1.139 -1.139) 1.973 10.414 ( 1.105 -1.105 -1.105) 1.913 10.414 ( 1.105 -1.105 -1.105) 1.913 11.011 ( -2.420 2.420 2.420) 4.192 11.011 ( -2.420 2.420 2.420) 4.192 11.493 ( -6.546 6.546 6.546) 11.338 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( -10.038 10.038 10.038) 17.386 2.850 ( -10.038 10.038 10.038) 17.386 4.436 ( 0.761 -0.761 -0.761) 1.319 5.413 ( 4.063 -4.063 -4.063) 7.038 5.413 ( 4.063 -4.063 -4.063) 7.038 6.812 ( -8.416 8.416 8.416) 14.577 10.263 ( -3.336 3.336 3.336) 5.778 10.390 ( 0.268 -0.268 -0.268) 0.465 10.390 ( 0.268 -0.268 -0.268) 0.465 11.092 ( -1.978 1.978 1.978) 3.426 11.092 ( -1.978 1.978 1.978) 3.426 11.670 ( -3.318 3.318 3.318) 5.746 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( -4.192 4.192 4.192) 7.261 3.115 ( -4.192 4.192 4.192) 7.261 4.375 ( 1.440 -1.440 -1.440) 2.494 5.291 ( 2.178 -2.178 -2.178) 3.773 5.291 ( 2.178 -2.178 -2.178) 3.773 7.025 ( -3.129 3.129 3.129) 5.419 10.385 ( -2.426 2.426 2.426) 4.202 10.388 ( -0.028 0.028 0.028) 0.048 10.388 ( -0.028 0.028 0.028) 0.048 11.143 ( -0.758 0.758 0.758) 1.312 11.143 ( -0.758 0.758 0.758) 1.312 11.737 ( -0.719 0.719 0.719) 1.246 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 0.000 36.476) 36.476 0.911 ( 0.000 0.000 36.476) 36.476 1.422 ( 0.000 0.000 58.266) 58.266 5.697 ( -0.000 -0.000 -4.352) 4.352 5.697 ( -0.000 -0.000 -4.352) 4.352 6.519 ( 0.000 0.000 2.881) 2.881 10.584 ( -0.000 -0.000 -1.273) 1.273 10.609 ( -0.000 -0.000 -0.223) 0.223 10.609 ( -0.000 -0.000 -0.223) 0.223 10.846 ( -0.000 -0.000 -0.375) 0.375 10.846 ( -0.000 -0.000 -0.375) 0.375 10.896 ( -0.000 -0.000 -3.939) 3.939 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -6.149 6.149 31.356) 32.539 1.419 ( -7.707 7.707 29.641) 31.581 2.377 ( -21.722 21.722 46.969) 56.122 5.637 ( 0.041 -0.041 -5.248) 5.248 5.670 ( -1.905 1.905 -4.667) 5.388 6.488 ( 4.833 -4.833 3.448) 7.655 10.527 ( 2.094 -2.094 -2.431) 3.832 10.574 ( 1.167 -1.167 -3.024) 3.445 10.601 ( 1.410 -1.410 -7.711) 7.964 10.822 ( -1.445 1.445 -1.946) 2.822 10.862 ( -0.481 0.481 2.078) 2.186 10.920 ( -3.543 3.543 4.636) 6.827 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -8.198 8.198 25.082) 27.632 1.932 ( -9.250 9.250 22.482) 26.010 3.413 ( -23.405 23.405 33.047) 46.773 5.576 ( 0.028 -0.028 -5.020) 5.020 5.671 ( -1.221 1.221 -1.502) 2.288 6.411 ( 3.948 -3.948 3.133) 6.402 10.378 ( 4.927 -4.927 -9.283) 11.607 10.457 ( 2.048 -2.048 -3.384) 4.455 10.497 ( 1.075 -1.075 -4.771) 5.007 10.883 ( -4.300 4.300 -1.334) 6.226 10.915 ( -0.846 0.846 4.055) 4.228 11.137 ( -7.185 7.185 8.103) 12.996 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -8.341 8.341 20.204) 23.396 2.389 ( -9.535 9.535 17.267) 21.908 4.157 ( -13.735 13.735 14.404) 24.182 5.510 ( 1.004 -1.004 -4.503) 4.722 5.673 ( 2.589 -2.589 3.003) 4.735 6.440 ( -3.424 3.424 5.666) 7.453 10.197 ( 1.433 -1.433 -6.359) 6.674 10.385 ( 1.006 -1.006 -2.579) 2.945 10.422 ( 0.147 -0.147 -5.089) 5.093 10.981 ( -4.250 4.250 0.441) 6.026 10.994 ( -1.215 1.215 4.984) 5.271 11.402 ( -7.227 7.227 6.370) 12.042 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -7.839 7.839 16.028) 19.488 2.787 ( -8.835 8.835 12.432) 17.626 4.398 ( -2.106 2.106 -1.515) 3.342 5.419 ( 2.684 -2.684 -3.144) 4.928 5.599 ( 7.177 -7.177 4.538) 11.118 6.697 ( -9.170 9.170 8.095) 15.288 10.178 ( -3.844 3.844 -2.486) 5.978 10.355 ( -0.314 0.314 -0.741) 0.864 10.372 ( -0.970 0.970 -5.036) 5.220 11.083 ( -3.228 3.228 1.381) 4.770 11.084 ( -1.115 1.115 5.143) 5.379 11.603 ( -4.874 4.874 2.586) 7.361 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( -5.296 5.296 5.037) 9.026 3.096 ( -4.807 4.807 11.549) 13.401 4.341 ( 0.535 -0.535 -6.629) 6.672 5.333 ( 2.838 -2.838 1.188) 4.185 5.470 ( 8.335 -8.335 6.258) 13.345 6.959 ( -5.771 5.771 3.644) 8.939 10.263 ( -5.124 5.124 -3.978) 8.267 10.344 ( -1.694 1.694 -5.344) 5.857 10.387 ( -1.190 1.190 2.434) 2.959 11.156 ( -1.422 1.422 1.332) 2.412 11.159 ( -0.153 0.153 4.637) 4.642 11.693 ( -2.284 2.284 -1.093) 3.410 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( 1.472 -1.472 -4.359) 4.830 3.232 ( 3.020 -3.020 6.306) 7.616 4.293 ( -3.232 3.232 -5.234) 6.948 5.343 ( 0.438 -0.438 7.475) 7.500 5.389 ( 5.590 -5.590 8.933) 11.929 7.032 ( 0.265 -0.265 -2.564) 2.591 10.313 ( -3.894 3.894 -4.842) 7.333 10.322 ( -2.005 2.005 -5.726) 6.390 10.404 ( 1.620 -1.620 -1.192) 2.583 11.178 ( 0.913 -0.913 1.186) 1.754 11.193 ( 1.504 -1.504 3.518) 4.111 11.705 ( -1.092 1.092 -2.926) 3.308 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 7.711 -7.711 -10.226) 14.950 3.101 ( 11.640 -11.640 2.461) 16.644 4.359 ( -4.955 4.955 -2.643) 7.490 5.418 ( 1.392 -1.392 9.042) 9.254 5.466 ( -1.266 1.266 9.895) 10.056 6.888 ( 6.230 -6.230 -8.278) 12.089 10.290 ( 3.636 -3.636 -4.906) 7.107 10.307 ( -2.406 2.406 -5.317) 6.312 10.344 ( -3.345 3.345 -4.039) 6.221 11.142 ( 3.191 -3.191 1.184) 4.666 11.169 ( 3.187 -3.187 2.052) 4.952 11.669 ( 0.795 -0.795 -4.645) 4.780 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 11.471 -11.471 -11.577) 19.929 2.783 ( 16.976 -16.976 2.584) 24.146 4.361 ( 2.763 -2.763 -6.924) 7.951 5.505 ( -0.602 0.602 5.956) 6.017 5.601 ( -0.804 0.804 7.752) 7.835 6.587 ( 8.140 -8.140 -9.833) 15.140 10.189 ( 0.066 -0.066 -2.258) 2.260 10.317 ( -3.160 3.160 -3.873) 5.914 10.383 ( -3.486 3.486 -2.776) 5.657 11.064 ( 4.468 -4.468 1.434) 6.480 11.097 ( 4.098 -4.098 0.802) 5.850 11.540 ( 4.253 -4.253 -7.262) 9.429 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 14.203 -14.203 -10.760) 22.786 2.376 ( 20.714 -20.714 4.108) 29.580 3.959 ( 19.738 -19.738 -17.163) 32.768 5.568 ( -0.932 0.932 1.648) 2.110 5.681 ( 0.027 -0.027 4.456) 4.456 6.375 ( 2.015 -2.015 -3.471) 4.491 10.257 ( -5.390 5.390 2.709) 8.090 10.366 ( -3.858 3.858 -2.145) 5.862 10.447 ( -3.969 3.969 -1.342) 5.772 10.973 ( 4.745 -4.745 1.744) 6.934 11.007 ( 3.819 -3.819 0.240) 5.406 11.307 ( 6.937 -6.937 -8.741) 13.140 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 17.531 -17.531 -8.226) 26.122 1.892 ( 24.319 -24.319 3.678) 34.588 3.090 ( 33.422 -33.422 -18.079) 50.606 5.604 ( -2.096 2.096 -0.807) 3.072 5.716 ( -0.023 0.023 1.987) 1.988 6.378 ( -1.976 1.976 1.101) 3.004 10.442 ( -3.887 3.887 -0.889) 5.568 10.471 ( -7.617 7.617 4.582) 11.705 10.537 ( -4.276 4.276 0.116) 6.048 10.879 ( 4.301 -4.301 0.123) 6.084 10.932 ( 2.625 -2.625 0.231) 3.719 11.041 ( 6.942 -6.942 -6.153) 11.587 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 21.250 -21.250 0.000) 30.052 1.306 ( 26.820 -26.820 0.000) 37.929 2.070 ( 40.842 -40.842 0.000) 57.759 5.659 ( -2.991 2.991 0.000) 4.230 5.734 ( -0.463 0.463 0.000) 0.655 6.440 ( -1.901 1.901 0.000) 2.688 10.521 ( -3.089 3.089 0.000) 4.368 10.611 ( -2.298 2.298 0.000) 3.249 10.656 ( -1.102 1.102 0.000) 1.559 10.803 ( -1.622 1.622 0.000) 2.294 10.885 ( 3.372 -3.372 0.000) 4.769 10.888 ( 1.334 -1.334 0.000) 1.887 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 0.000 27.976) 27.976 1.684 ( 0.000 0.000 27.976) 27.976 2.720 ( 0.000 0.000 50.521) 50.521 5.572 ( -0.000 -0.000 -5.467) 5.467 5.572 ( -0.000 -0.000 -5.467) 5.467 6.603 ( 0.000 0.000 3.856) 3.856 10.518 ( -0.000 -0.000 -7.912) 7.912 10.518 ( -0.000 -0.000 -7.912) 7.912 10.537 ( -0.000 -0.000 -2.720) 2.720 10.769 ( -0.000 -0.000 -6.387) 6.387 10.905 ( 0.000 0.000 5.510) 5.510 10.905 ( 0.000 0.000 5.510) 5.510 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -4.430 4.430 21.373) 22.272 2.048 ( -4.987 4.987 22.643) 23.716 3.425 ( -11.267 11.267 40.064) 43.117 5.517 ( -0.257 0.257 -4.102) 4.118 5.563 ( -3.801 3.801 -3.323) 6.320 6.582 ( 4.984 -4.984 4.034) 8.121 10.364 ( 3.453 -3.453 -11.564) 12.553 10.409 ( -0.398 0.398 -10.461) 10.476 10.466 ( 2.111 -2.111 -3.013) 4.242 10.736 ( -3.940 3.940 -4.956) 7.457 10.979 ( 0.191 -0.191 7.152) 7.158 11.064 ( -5.968 5.968 6.980) 10.953 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -7.014 7.014 15.138) 18.099 2.432 ( -6.929 6.929 17.660) 20.197 4.073 ( -9.937 9.937 21.948) 26.062 5.484 ( 0.153 -0.153 -1.977) 1.989 5.671 ( -5.200 5.200 2.386) 7.731 6.515 ( 3.726 -3.726 5.140) 7.361 10.152 ( 2.451 -2.451 -9.511) 10.123 10.302 ( -1.666 1.666 -11.219) 11.464 10.386 ( 1.525 -1.525 -2.769) 3.510 10.819 ( -6.842 6.842 -3.975) 10.461 11.063 ( 0.203 -0.203 7.831) 7.836 11.305 ( -7.094 7.094 5.996) 11.688 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( -8.165 8.165 9.824) 15.161 2.787 ( -7.552 7.552 13.340) 17.088 4.353 ( -1.342 1.342 3.719) 4.175 5.456 ( 1.577 -1.577 0.725) 2.344 5.787 ( 1.509 -1.509 6.451) 6.795 6.603 ( -5.312 5.312 7.130) 10.357 10.063 ( -2.166 2.166 -4.653) 5.570 10.227 ( -3.031 3.031 -10.948) 11.757 10.343 ( -0.127 0.127 -1.094) 1.109 10.943 ( -7.016 7.016 -3.649) 10.572 11.153 ( 0.128 -0.128 7.844) 7.846 11.512 ( -5.500 5.500 2.842) 8.281 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -6.486 6.486 3.486) 9.812 3.103 ( -7.194 7.194 10.169) 14.384 4.298 ( 3.268 -3.268 -5.400) 7.108 5.437 ( 2.518 -2.518 4.998) 6.137 5.764 ( 7.217 -7.217 9.448) 13.908 6.843 ( -7.295 7.295 3.474) 10.886 10.109 ( -4.096 4.096 -2.686) 6.385 10.184 ( -3.841 3.841 -10.250) 11.600 10.377 ( -2.128 2.128 2.039) 3.635 11.049 ( -5.907 5.907 -4.462) 9.471 11.236 ( 0.524 -0.524 7.095) 7.133 11.624 ( -2.821 2.821 -0.384) 4.007 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -1.311 1.311 -3.528) 3.986 3.349 ( -2.994 2.994 9.280) 10.200 4.153 ( 0.355 -0.355 -8.549) 8.563 5.474 ( 1.572 -1.572 9.734) 9.985 5.706 ( 8.582 -8.582 13.176) 17.914 6.972 ( -2.783 2.783 -2.707) 4.777 10.161 ( -3.531 3.531 -3.643) 6.181 10.162 ( -3.977 3.977 -9.144) 10.736 10.431 ( 0.690 -0.690 0.625) 1.159 11.122 ( -4.892 4.892 -4.302) 8.147 11.287 ( 1.693 -1.693 5.533) 6.029 11.652 ( -0.880 0.880 -1.590) 2.019 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 4.935 -4.935 -7.490) 10.237 3.405 ( 7.530 -7.530 8.045) 13.347 4.146 ( -7.577 7.577 -6.758) 12.668 5.581 ( 0.278 -0.278 10.827) 10.834 5.678 ( 7.652 -7.652 14.467) 18.066 6.904 ( 3.114 -3.114 -8.108) 9.227 10.157 ( -3.904 3.904 -7.208) 9.079 10.196 ( -3.455 3.455 -4.206) 6.447 10.334 ( 4.629 -4.629 -4.395) 7.885 11.177 ( -2.198 2.198 -1.331) 3.382 11.281 ( 3.305 -3.305 3.462) 5.816 11.634 ( 0.633 -0.633 -2.430) 2.589 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 9.710 -9.710 -7.315) 15.559 3.223 ( 14.099 -14.099 6.766) 21.055 4.262 ( -5.313 5.313 -4.955) 9.001 5.674 ( 5.942 -5.942 11.359) 14.130 5.688 ( 0.315 -0.315 7.600) 7.613 6.653 ( 7.532 -7.532 -10.623) 15.044 10.179 ( 2.160 -2.160 -3.894) 4.949 10.181 ( -4.053 4.053 -4.470) 7.269 10.237 ( -3.655 3.655 -4.098) 6.596 11.188 ( 1.681 -1.681 2.295) 3.305 11.216 ( 4.564 -4.564 1.548) 6.637 11.546 ( 3.398 -3.398 -5.042) 6.965 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 13.037 -13.037 -4.643) 19.013 2.918 ( 18.084 -18.084 5.844) 26.234 4.166 ( 9.033 -9.033 -6.890) 14.515 5.647 ( 4.450 -4.450 4.470) 7.719 5.738 ( 0.820 -0.820 3.191) 3.395 6.391 ( 4.435 -4.435 -5.419) 8.289 10.170 ( -3.409 3.409 0.471) 4.845 10.244 ( -4.320 4.320 -1.798) 6.368 10.292 ( -4.813 4.813 -3.522) 7.664 11.113 ( 4.781 -4.781 0.393) 6.773 11.159 ( 4.744 -4.744 5.883) 8.923 11.352 ( 6.139 -6.139 -7.847) 11.702 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 15.753 -15.753 0.000) 22.279 2.483 ( 22.037 -22.037 0.000) 31.165 3.694 ( 25.055 -25.055 0.000) 35.434 5.593 ( 1.445 -1.445 0.000) 2.044 5.736 ( 0.638 -0.638 0.000) 0.903 6.335 ( -1.155 1.155 0.000) 1.634 10.322 ( -7.709 7.709 0.000) 10.902 10.338 ( -4.325 4.325 0.000) 6.117 10.389 ( -5.498 5.498 0.000) 7.776 11.011 ( 3.915 -3.915 0.000) 5.537 11.073 ( 8.762 -8.762 0.000) 12.391 11.127 ( 4.874 -4.874 0.000) 6.892 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 0.000 0.000 15.890) 15.890 2.207 ( 0.000 0.000 15.890) 15.890 3.783 ( 0.000 0.000 38.638) 38.638 5.477 ( -0.000 -0.000 -1.787) 1.787 5.477 ( -0.000 -0.000 -1.787) 1.787 6.686 ( 0.000 0.000 2.974) 2.974 10.255 ( -0.000 -0.000 -13.731) 13.731 10.255 ( -0.000 -0.000 -13.731) 13.731 10.456 ( -0.000 -0.000 -4.088) 4.088 10.612 ( -0.000 -0.000 -6.542) 6.542 11.075 ( 0.000 0.000 8.186) 8.186 11.075 ( 0.000 0.000 8.186) 8.186 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -3.968 3.968 9.981) 11.451 2.433 ( -5.778 5.778 9.836) 12.788 4.229 ( -2.381 2.381 27.353) 27.560 5.477 ( -0.212 0.212 1.150) 1.188 5.550 ( -6.000 6.000 2.521) 8.852 6.668 ( 3.781 -3.781 3.240) 6.252 10.062 ( 1.238 -1.238 -13.697) 13.809 10.102 ( -1.681 1.681 -15.009) 15.196 10.385 ( 1.387 -1.387 -3.786) 4.264 10.607 ( -5.385 5.385 -5.529) 9.411 11.169 ( 0.330 -0.330 8.373) 8.386 11.233 ( -4.658 4.658 6.993) 9.608 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -6.946 6.946 5.375) 11.197 2.693 ( -8.746 8.746 4.468) 13.151 4.464 ( 2.695 -2.695 12.007) 12.598 5.508 ( 0.348 -0.348 4.067) 4.097 5.785 ( -7.357 7.357 6.449) 12.241 6.639 ( 1.552 -1.552 4.987) 5.449 9.938 ( -2.641 2.641 -8.351) 9.148 9.989 ( -3.757 3.757 -14.655) 15.589 10.323 ( 0.340 -0.340 -2.537) 2.582 10.707 ( -7.668 7.668 -5.064) 11.969 11.258 ( 0.426 -0.426 8.100) 8.122 11.418 ( -5.073 5.073 3.543) 8.001 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( -7.298 7.298 1.098) 10.379 2.951 ( -10.585 10.585 0.886) 14.996 4.411 ( 7.774 -7.774 2.030) 11.181 5.556 ( 1.165 -1.165 7.178) 7.365 5.969 ( -0.340 0.340 8.900) 8.913 6.730 ( -4.306 4.306 2.807) 6.705 9.933 ( -5.299 5.299 -13.100) 15.092 9.985 ( -5.260 5.260 -1.931) 7.685 10.330 ( -2.675 2.675 -0.058) 3.783 10.819 ( -6.959 6.959 -6.372) 11.724 11.338 ( 0.614 -0.614 7.233) 7.285 11.542 ( -3.678 3.678 -0.009) 5.202 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( -4.171 4.171 -2.913) 6.579 3.226 ( -11.973 11.973 0.771) 16.951 4.197 ( 8.946 -8.946 -2.641) 12.924 5.627 ( 1.225 -1.225 9.614) 9.769 6.040 ( 5.053 -5.053 13.450) 15.231 6.841 ( -4.561 4.561 -3.722) 7.447 9.926 ( -5.850 5.850 -10.582) 13.432 10.073 ( -2.624 2.624 -0.120) 3.712 10.433 ( -2.732 2.732 2.477) 4.589 10.883 ( -6.946 6.946 -8.924) 13.271 11.392 ( 1.389 -1.389 5.612) 5.946 11.604 ( -2.316 2.316 -1.014) 3.429 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 1.094 -1.094 -4.683) 4.932 3.525 ( -8.811 8.811 5.494) 13.618 3.969 ( 4.443 -4.443 -6.310) 8.905 5.716 ( 0.836 -0.836 8.973) 9.050 6.055 ( 8.066 -8.066 15.197) 19.002 6.835 ( -0.776 0.776 -8.432) 8.503 9.957 ( -5.655 5.655 -7.140) 10.721 10.114 ( -1.327 1.327 -0.190) 1.886 10.406 ( 4.915 -4.915 -2.570) 7.411 10.992 ( -9.083 9.083 -5.291) 13.893 11.397 ( 2.803 -2.803 3.436) 5.245 11.632 ( -0.444 0.444 -0.253) 0.677 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 6.279 -6.279 -3.366) 9.496 3.584 ( 10.204 -10.204 5.763) 15.540 3.996 ( -11.802 11.802 -4.893) 17.393 5.781 ( 0.923 -0.923 4.883) 5.054 6.006 ( 9.464 -9.464 10.724) 17.150 6.685 ( 4.450 -4.450 -8.254) 10.380 10.024 ( -5.213 5.213 -3.246) 8.055 10.141 ( -1.328 1.328 -0.371) 1.915 10.226 ( 5.158 -5.158 -3.709) 8.184 11.137 ( -5.840 5.840 -1.282) 8.358 11.341 ( 4.283 -4.283 1.337) 6.203 11.601 ( 3.016 -3.016 -0.533) 4.299 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 10.309 -10.309 0.000) 14.579 3.328 ( 13.740 -13.740 0.000) 19.431 4.185 ( -4.315 4.315 0.000) 6.102 5.784 ( 1.176 -1.176 0.000) 1.663 5.849 ( 8.836 -8.836 0.000) 12.496 6.487 ( 6.745 -6.745 0.000) 9.540 10.124 ( -4.762 4.762 0.000) 6.735 10.129 ( 0.614 -0.614 0.000) 0.868 10.184 ( -2.664 2.664 0.000) 3.767 11.224 ( -1.673 1.673 0.000) 2.367 11.235 ( 5.054 -5.054 0.000) 7.148 11.475 ( 6.859 -6.859 0.000) 9.700 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 0.000 0.000 4.761) 4.761 2.444 ( 0.000 0.000 4.761) 4.761 4.531 ( 0.000 0.000 24.381) 24.381 5.505 ( 0.000 0.000 4.088) 4.088 5.505 ( 0.000 0.000 4.088) 4.088 6.744 ( 0.000 0.000 2.013) 2.013 9.890 ( -0.000 -0.000 -16.567) 16.567 9.890 ( -0.000 -0.000 -16.567) 16.567 10.350 ( -0.000 -0.000 -4.680) 4.680 10.475 ( -0.000 -0.000 -4.768) 4.768 11.270 ( 0.000 0.000 7.916) 7.916 11.270 ( 0.000 0.000 7.916) 7.916 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -4.333 4.333 1.337) 6.271 2.541 ( -5.244 5.244 0.402) 7.427 4.722 ( 4.380 -4.380 14.720) 15.970 5.570 ( -0.193 0.193 6.189) 6.195 5.666 ( -7.508 7.508 6.431) 12.414 6.738 ( 2.118 -2.118 2.658) 4.004 9.726 ( -2.667 2.667 -15.959) 16.398 9.732 ( -3.282 3.282 -13.663) 14.430 10.293 ( 0.164 -0.164 -3.805) 3.812 10.493 ( -5.296 5.296 -3.868) 8.429 11.356 ( 0.205 -0.205 7.090) 7.096 11.384 ( -2.103 2.103 5.576) 6.320 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( -6.939 6.939 -0.811) 9.847 2.691 ( -8.763 8.763 -3.075) 12.768 4.675 ( 9.463 -9.463 6.081) 14.699 5.656 ( -0.091 0.091 7.450) 7.451 5.944 ( -8.355 8.355 6.541) 13.506 6.730 ( 1.067 -1.067 2.295) 2.747 9.645 ( -5.226 5.226 -13.461) 15.357 9.765 ( -9.292 9.292 -6.062) 14.471 10.268 ( -1.334 1.334 -1.964) 2.724 10.598 ( -6.528 6.528 -3.784) 9.978 11.428 ( 0.313 -0.313 5.921) 5.937 11.477 ( -2.013 2.013 1.597) 3.264 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -6.305 6.305 -2.196) 9.182 2.897 ( -12.377 12.377 -3.693) 17.890 4.452 ( 12.123 -12.123 1.206) 17.187 5.745 ( 0.099 -0.099 7.379) 7.381 6.197 ( -4.747 4.747 9.709) 11.804 6.722 ( -0.421 0.421 -3.189) 3.244 9.652 ( -6.758 6.758 -9.512) 13.484 9.966 ( -8.363 8.363 0.069) 11.828 10.337 ( -5.943 5.943 0.602) 8.426 10.668 ( -3.361 3.361 -5.633) 7.371 11.477 ( 0.742 -0.742 4.235) 4.363 11.528 ( -2.398 2.398 -0.816) 3.488 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -2.879 2.879 -2.068) 4.567 3.202 ( -15.913 15.913 -1.323) 22.543 4.165 ( 11.948 -11.948 -0.449) 16.903 5.815 ( 0.346 -0.346 4.833) 4.858 6.371 ( 3.033 -3.033 13.672) 14.329 6.673 ( -2.796 2.796 -10.019) 10.771 9.733 ( -7.026 7.026 -4.681) 10.984 10.093 ( -2.151 2.151 1.128) 3.244 10.495 ( 1.325 -1.325 2.806) 3.374 10.677 ( -9.570 9.570 -7.013) 15.243 11.486 ( 1.786 -1.786 2.093) 3.280 11.586 ( -2.872 2.872 -0.424) 4.084 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 1.781 -1.781 0.000) 2.519 3.596 ( -16.942 16.942 0.000) 23.960 3.886 ( 11.209 -11.209 0.000) 15.852 5.832 ( 0.753 -0.753 0.000) 1.064 6.306 ( 9.112 -9.112 0.000) 12.887 6.668 ( -1.333 1.333 0.000) 1.885 9.866 ( -6.355 6.355 0.000) 8.987 10.126 ( -0.498 0.498 0.000) 0.704 10.356 ( 7.330 -7.330 0.000) 10.366 10.924 ( -10.902 10.902 0.000) 15.418 11.439 ( 3.190 -3.190 0.000) 4.511 11.630 ( -0.551 0.551 0.000) 0.780 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -0.000 -0.000 -0.832) 0.832 2.478 ( -0.000 -0.000 -0.832) 0.832 4.947 ( 0.000 0.000 11.275) 11.275 5.645 ( 0.000 0.000 6.800) 6.800 5.645 ( 0.000 0.000 6.800) 6.800 6.788 ( 0.000 0.000 1.752) 1.752 9.508 ( -0.000 -0.000 -14.691) 14.691 9.508 ( -0.000 -0.000 -14.691) 14.691 10.246 ( -0.000 -0.000 -3.822) 3.822 10.390 ( -0.000 -0.000 -2.412) 2.412 11.434 ( 0.000 0.000 5.651) 5.651 11.434 ( 0.000 0.000 5.651) 5.651 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -3.840 3.840 -2.124) 5.832 2.518 ( -4.426 4.426 -1.434) 6.422 4.957 ( 7.322 -7.322 5.774) 11.856 5.728 ( -0.481 0.481 6.045) 6.083 5.812 ( -7.035 7.035 5.195) 11.223 6.789 ( 1.429 -1.429 1.510) 2.523 9.392 ( -3.301 3.301 -11.044) 11.990 9.451 ( -8.029 8.029 -9.127) 14.568 10.216 ( -0.827 0.827 -2.444) 2.709 10.428 ( -4.707 4.707 -1.672) 6.864 11.489 ( 0.148 -0.148 3.084) 3.091 11.491 ( 0.046 -0.046 4.037) 4.037 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( -7.777 7.777 -2.176) 11.211 2.639 ( -6.629 6.629 -1.158) 9.446 4.763 ( 12.032 -12.032 1.661) 17.097 5.803 ( -0.729 0.729 3.847) 3.983 6.070 ( -10.176 10.176 3.333) 14.772 6.749 ( 2.863 -2.863 -0.099) 4.050 9.404 ( -6.006 6.006 -5.744) 10.254 9.663 ( -14.266 14.266 -2.289) 20.305 10.235 ( -2.568 2.568 -0.765) 3.711 10.537 ( -5.050 5.050 -1.287) 7.257 11.500 ( 0.245 -0.245 0.416) 0.541 11.526 ( 0.187 -0.187 2.162) 2.178 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -5.857 5.857 0.000) 8.283 2.844 ( -12.734 12.734 0.000) 18.009 4.466 ( 13.171 -13.171 0.000) 18.626 5.842 ( -0.412 0.412 0.000) 0.582 6.350 ( -10.650 10.650 0.000) 15.061 6.648 ( 5.208 -5.208 0.000) 7.365 9.531 ( -7.288 7.288 0.000) 10.306 9.970 ( -10.106 10.106 0.000) 14.292 10.348 ( -8.420 8.420 0.000) 11.908 10.592 ( 0.183 -0.183 0.000) 0.259 11.517 ( -1.975 1.975 0.000) 2.794 11.529 ( 0.764 -0.764 0.000) 1.081 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -0.000 -0.000 -0.974) 0.974 2.449 ( -0.000 -0.000 -0.974) 0.974 5.104 ( 0.000 0.000 2.832) 2.832 5.778 ( 0.000 0.000 3.431) 3.431 5.778 ( 0.000 0.000 3.431) 3.431 6.821 ( 0.000 0.000 0.825) 0.825 9.248 ( -0.000 -0.000 -6.168) 6.168 9.248 ( -0.000 -0.000 -6.168) 6.168 10.181 ( -0.000 -0.000 -1.485) 1.485 10.356 ( -0.000 -0.000 -0.650) 0.650 11.527 ( 0.000 0.000 2.046) 2.046 11.527 ( 0.000 0.000 2.046) 2.046 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -3.140 3.140 0.000) 4.441 2.497 ( -4.365 4.365 0.000) 6.172 5.021 ( 7.960 -7.960 0.000) 11.257 5.808 ( -0.675 0.675 0.000) 0.955 5.880 ( -6.589 6.589 0.000) 9.318 6.807 ( 1.621 -1.621 0.000) 2.292 9.253 ( -3.518 3.518 0.000) 4.976 9.337 ( -10.170 10.170 0.000) 14.383 10.186 ( -1.193 1.193 0.000) 1.687 10.409 ( -4.448 4.448 0.000) 6.291 11.526 ( 1.030 -1.030 0.000) 1.457 11.540 ( -0.021 0.021 0.000) 0.029 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.000 5.407 25.756) 26.317 1.953 ( 0.000 20.054 25.314) 32.295 3.069 ( 0.000 24.762 40.909) 47.819 5.575 ( -0.000 0.316 -3.520) 3.535 5.650 ( 0.000 5.282 -5.133) 7.365 6.476 ( -0.000 -8.496 3.767) 9.293 10.455 ( -0.000 -5.117 -2.544) 5.714 10.484 ( -0.000 -4.785 -10.309) 11.365 10.488 ( -0.000 -2.852 -7.904) 8.403 10.819 ( 0.000 6.728 -1.289) 6.850 10.967 ( 0.000 3.666 6.549) 7.505 10.993 ( 0.000 5.842 5.387) 7.947 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -6.587 6.871 19.712) 21.889 2.437 ( 4.480 20.778 19.950) 29.151 3.820 ( -10.820 18.430 26.310) 33.897 5.556 ( 2.234 2.875 -1.687) 4.013 5.679 ( -1.378 4.753 -1.175) 5.086 6.418 ( 0.471 -6.284 4.492) 7.739 10.262 ( 3.756 -4.454 -9.100) 10.805 10.369 ( -1.348 -5.488 -2.684) 6.256 10.382 ( -3.223 -2.614 -8.567) 9.519 10.912 ( -1.312 9.799 -1.762) 10.043 11.046 ( 5.314 4.639 6.625) 9.677 11.215 ( -8.129 6.124 7.230) 12.485 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -9.738 6.850 14.662) 18.887 2.822 ( 5.011 18.631 15.598) 24.810 4.272 ( -7.312 4.856 6.685) 11.033 5.533 ( 6.324 4.175 -0.904) 7.632 5.732 ( 2.713 -0.721 4.573) 5.366 6.498 ( -6.545 3.680 7.355) 10.511 10.128 ( -0.213 0.610 -5.133) 5.174 10.301 ( -4.466 -2.523 -7.002) 8.680 10.308 ( -2.763 -3.880 -2.367) 5.319 11.029 ( -1.336 9.711 -1.111) 9.865 11.116 ( 3.734 3.663 5.790) 7.803 11.453 ( -7.206 5.019 5.234) 10.223 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( -10.586 5.475 9.356) 15.152 3.130 ( 4.190 14.839 11.562) 19.273 4.312 ( -2.835 -5.040 -5.568) 8.028 5.488 ( 9.404 4.190 1.247) 10.370 5.690 ( 8.937 -4.919 7.157) 12.462 6.771 ( -9.616 7.439 6.283) 13.685 10.146 ( -4.052 4.074 -3.373) 6.663 10.252 ( -5.098 -0.928 -7.386) 9.023 10.314 ( -4.731 -2.102 2.592) 5.790 11.133 ( -0.434 8.079 -1.590) 8.245 11.178 ( 1.469 1.473 4.522) 4.977 11.609 ( -4.316 2.346 1.879) 5.259 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( -7.204 2.143 1.598) 7.684 3.324 ( 5.534 6.676 8.033) 11.820 4.197 ( -4.726 -4.158 -7.997) 10.177 5.452 ( 8.816 2.453 4.722) 10.297 5.614 ( 11.742 -3.215 10.534) 16.099 6.970 ( -5.475 2.944 0.429) 6.231 10.191 ( -5.735 1.848 -4.809) 7.709 10.220 ( -5.201 -0.870 -6.735) 8.553 10.408 ( -2.325 0.858 3.704) 4.457 11.181 ( -0.785 2.924 -2.290) 3.796 11.221 ( 0.742 0.519 2.523) 2.681 11.665 ( -1.709 0.379 -0.357) 1.787 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 0.000 2.535 16.601) 16.794 2.435 ( 0.000 17.382 14.676) 22.749 3.928 ( 0.000 10.370 30.477) 32.193 5.525 ( 0.000 3.947 -0.083) 3.948 5.561 ( 0.000 6.424 -1.269) 6.548 6.576 ( -0.000 -7.888 4.284) 8.977 10.216 ( -0.000 -2.904 -12.115) 12.458 10.247 ( -0.000 -0.729 -12.201) 12.223 10.394 ( -0.000 -4.620 -2.694) 5.348 10.737 ( 0.000 9.835 -4.901) 10.989 11.127 ( 0.000 3.709 5.802) 6.887 11.157 ( 0.000 6.103 8.616) 10.559 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -6.501 4.658 10.937) 13.549 2.784 ( 1.389 19.225 8.850) 21.210 4.293 ( -2.343 1.396 13.886) 14.151 5.553 ( 6.103 5.868 2.217) 8.751 5.722 ( -6.144 7.043 4.640) 10.435 6.549 ( -0.089 -4.082 5.993) 7.252 10.054 ( 1.206 0.717 -8.327) 8.445 10.134 ( -3.807 1.010 -11.943) 12.576 10.318 ( -1.211 -4.242 -1.895) 4.801 10.831 ( -2.265 12.338 -4.690) 13.393 11.193 ( 2.687 1.694 5.361) 6.231 11.377 ( -4.916 6.767 6.413) 10.540 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( -10.044 4.901 5.360) 12.395 3.073 ( 1.181 18.314 5.270) 19.094 4.337 ( 0.358 -8.356 0.699) 8.393 5.574 ( 8.445 5.373 4.622) 11.025 5.880 ( 1.141 0.533 7.667) 7.770 6.666 ( -6.359 4.225 5.691) 9.522 10.030 ( -2.127 4.411 -3.050) 5.769 10.073 ( -4.407 2.999 -10.645) 11.905 10.298 ( -4.169 -1.681 0.275) 4.503 10.946 ( -2.422 11.519 -5.547) 13.012 11.237 ( -0.485 -1.471 4.019) 4.308 11.555 ( -2.464 5.487 3.486) 6.952 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( -9.765 2.679 -0.648) 10.147 3.318 ( 0.800 15.631 4.273) 16.224 4.170 ( 0.490 -11.625 -5.100) 12.704 5.596 ( 8.468 3.542 7.447) 11.820 5.915 ( 7.754 -3.309 11.445) 14.215 6.848 ( -7.119 4.502 -0.155) 8.425 10.047 ( -4.734 3.623 -9.019) 10.812 10.081 ( -2.536 2.142 -1.815) 3.784 10.393 ( -4.713 2.646 3.581) 6.484 11.012 ( -2.996 8.168 -8.227) 11.973 11.266 ( -3.287 -4.236 2.763) 6.032 11.647 ( 0.581 3.611 1.612) 3.997 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( -4.253 -1.627 -5.712) 7.305 3.505 ( 2.576 4.929 7.080) 9.004 4.005 ( -4.215 -2.825 -7.822) 9.324 5.641 ( 5.707 0.785 9.849) 11.410 5.910 ( 10.410 -4.076 13.665) 17.655 6.904 ( -3.112 0.204 -5.892) 6.667 10.049 ( -4.327 3.638 -6.974) 8.978 10.105 ( -3.634 -0.134 -1.983) 4.142 10.445 ( 3.401 -1.273 -0.995) 3.766 11.057 ( -7.214 5.965 -6.593) 11.450 11.273 ( -3.325 -6.183 1.747) 7.235 11.674 ( 2.587 1.569 0.973) 3.178 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 3.049 -5.863 -6.840) 9.511 3.467 ( 6.672 -13.118 5.757) 15.803 4.082 ( -8.254 11.816 -4.544) 15.113 5.699 ( 3.067 -2.869 10.012) 10.857 5.893 ( 10.014 -3.498 10.970) 15.260 6.787 ( 2.914 -4.484 -9.177) 10.622 10.071 ( -4.064 2.410 -3.940) 6.152 10.124 ( -4.616 -0.815 -2.082) 5.128 10.296 ( 5.497 -3.066 -6.305) 8.909 11.148 ( -5.930 2.359 -1.537) 6.564 11.233 ( -1.883 -7.835 0.364) 8.066 11.641 ( 4.387 -1.328 -0.373) 4.598 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 9.243 -8.388 -4.457) 13.254 3.242 ( 8.778 -17.939 3.654) 20.303 4.236 ( -1.746 6.748 -2.515) 7.411 5.721 ( 2.677 -6.561 8.492) 11.060 5.832 ( 7.077 -3.512 1.834) 8.111 6.557 ( 7.627 -4.586 -6.493) 11.016 10.095 ( -2.879 -1.964 0.026) 3.485 10.144 ( -5.939 0.388 -3.525) 6.917 10.204 ( -0.617 4.199 -3.308) 5.381 11.132 ( -2.620 -11.889 0.105) 12.175 11.213 ( -0.403 0.710 1.102) 1.372 11.520 ( 7.222 -4.733 -2.451) 8.976 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 14.574 -8.856 -0.000) 17.054 2.912 ( 13.122 -20.504 0.000) 24.344 4.157 ( 13.008 -6.725 -0.000) 14.644 5.657 ( 4.239 -7.057 0.000) 8.232 5.721 ( 0.146 -5.333 0.000) 5.335 6.420 ( 6.716 2.754 -0.000) 7.259 10.149 ( -6.564 2.166 0.000) 6.912 10.217 ( -7.802 2.104 0.000) 8.080 10.269 ( -2.588 5.226 -0.000) 5.831 11.014 ( -2.211 -12.075 0.000) 12.276 11.210 ( 2.033 -2.531 0.000) 3.246 11.318 ( 10.025 -6.803 -0.000) 12.115 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 0.000 3.242 5.200) 6.128 2.646 ( 0.000 15.632 3.673) 16.058 4.491 ( 0.000 -3.626 17.394) 17.768 5.585 ( 0.000 6.500 5.005) 8.204 5.611 ( 0.000 7.649 5.011) 9.145 6.672 ( -0.000 -4.939 3.772) 6.215 9.919 ( -0.000 2.627 -12.767) 13.034 9.925 ( -0.000 2.804 -14.499) 14.767 10.324 ( -0.000 -2.313 -3.167) 3.922 10.613 ( 0.000 10.748 -5.026) 11.865 11.261 ( 0.000 -0.776 5.357) 5.413 11.353 ( 0.000 6.372 7.621) 9.934 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( -6.841 4.406 0.657) 8.164 2.872 ( -0.708 18.537 -0.370) 18.554 4.528 ( 2.258 -11.750 7.009) 13.867 5.664 ( 7.514 6.812 6.504) 12.049 5.864 ( -7.859 7.822 6.703) 12.957 6.677 ( -0.510 -1.754 4.236) 4.613 9.833 ( -2.425 5.869 -12.622) 14.129 9.877 ( -2.891 8.429 -6.684) 11.139 10.276 ( -1.459 -1.637 -1.653) 2.746 10.711 ( -2.094 12.057 -4.939) 13.197 11.292 ( -2.423 -4.287 3.012) 5.772 11.515 ( 0.261 7.127 5.128) 8.784 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -10.870 3.186 -2.942) 11.703 3.097 ( -1.450 20.008 -1.991) 20.159 4.357 ( 4.322 -16.764 1.048) 17.344 5.730 ( 7.309 5.138 7.605) 11.733 6.086 ( -2.112 3.169 9.445) 10.183 6.731 ( -3.682 1.457 -0.519) 3.994 9.814 ( -2.945 8.053 -10.154) 13.290 9.996 ( -3.455 8.136 -0.292) 8.844 10.313 ( -6.200 2.915 0.882) 6.907 10.790 ( -0.737 8.723 -6.941) 11.171 11.298 ( -6.557 -7.396 1.226) 9.960 11.626 ( 2.354 6.643 2.602) 7.512 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( -10.161 -0.338 -4.379) 11.069 3.348 ( -3.500 20.950 -0.776) 21.254 4.094 ( 4.147 -17.234 -1.526) 17.791 5.792 ( 5.857 3.105 7.682) 10.147 6.212 ( 4.147 -2.842 13.136) 14.066 6.759 ( -4.868 1.916 -7.183) 8.886 9.848 ( -2.990 8.592 -6.797) 11.356 10.079 ( -1.080 1.040 1.234) 1.942 10.472 ( -1.823 3.018 3.035) 4.652 10.784 ( -5.199 6.840 -9.798) 13.031 11.309 ( -8.373 -8.358 0.990) 11.872 11.684 ( 3.528 5.245 1.292) 6.451 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( -4.293 -4.404 -3.248) 6.955 3.650 ( -4.255 13.826 4.785) 15.237 3.844 ( 0.728 -9.720 -5.289) 11.090 5.837 ( 4.306 1.337 5.073) 6.787 6.217 ( 7.839 -8.570 10.450) 15.624 6.720 ( -1.836 0.126 -7.867) 8.079 9.923 ( -3.075 7.552 -3.055) 8.707 10.104 ( -1.269 -0.996 1.277) 2.057 10.372 ( 6.894 -7.405 -3.629) 10.749 10.939 ( -10.525 10.220 -2.628) 14.904 11.302 ( -6.523 -10.029 0.637) 11.981 11.695 ( 4.338 2.254 0.565) 4.922 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 2.834 -7.337 0.000) 7.866 3.548 ( 5.006 -17.193 0.000) 17.907 4.018 ( -7.681 16.730 -0.000) 18.410 5.831 ( 3.365 -0.083 -0.000) 3.366 6.060 ( 8.645 -11.261 0.000) 14.197 6.636 ( 4.276 -3.158 -0.000) 5.316 10.021 ( -4.051 4.624 -0.000) 6.147 10.128 ( -1.653 1.017 0.000) 1.941 10.180 ( 3.668 -7.412 0.000) 8.269 11.127 ( -6.303 6.221 0.000) 8.856 11.238 ( -4.077 -11.739 0.000) 12.427 11.638 ( 6.243 -2.007 -0.000) 6.557 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.000 2.765 -1.441) 3.118 2.655 ( 0.000 14.051 -1.765) 14.162 4.788 ( -0.000 -12.267 8.389) 14.861 5.735 ( 0.000 7.288 6.811) 9.975 5.754 ( 0.000 7.421 6.182) 9.659 6.749 ( -0.000 -2.742 2.514) 3.720 9.592 ( 0.000 6.694 -12.741) 14.393 9.631 ( 0.000 9.988 -10.823) 14.728 10.251 ( -0.000 0.105 -2.784) 2.786 10.516 ( 0.000 9.798 -3.035) 10.257 11.373 ( -0.000 -5.092 3.859) 6.389 11.506 ( 0.000 5.587 5.131) 7.585 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -6.989 2.711 -3.069) 8.101 2.824 ( -0.827 17.912 -2.605) 18.119 4.646 ( 4.106 -17.882 3.114) 18.610 5.822 ( 6.304 6.508 5.883) 10.803 6.016 ( -9.171 9.141 5.577) 14.098 6.732 ( 0.629 -3.012 0.504) 3.118 9.568 ( -0.246 10.392 -8.789) 13.612 9.751 ( -7.432 16.087 -3.847) 18.134 10.242 ( -1.992 0.939 -1.087) 2.455 10.616 ( -1.035 9.966 -2.814) 10.408 11.341 ( -4.223 -9.102 1.220) 10.108 11.612 ( 2.416 6.401 2.889) 7.426 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( -11.899 1.183 -2.529) 12.222 3.041 ( -1.574 21.094 -1.726) 21.223 4.376 ( 5.794 -19.776 0.426) 20.612 5.881 ( 5.430 4.987 3.934) 8.357 6.298 ( -8.327 7.730 7.050) 13.371 6.659 ( 1.313 -4.232 -4.143) 6.066 9.632 ( -1.165 11.805 -4.348) 12.634 10.004 ( -5.193 11.453 0.501) 12.585 10.333 ( -8.827 7.022 0.635) 11.297 10.655 ( 3.358 3.369 -3.544) 5.932 11.309 ( -9.439 -10.129 0.050) 13.845 11.672 ( 4.008 6.487 1.067) 7.699 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -10.894 -1.770 0.000) 11.037 3.331 ( -4.778 23.360 -0.000) 23.844 4.079 ( 5.296 -18.928 0.000) 19.655 5.894 ( 4.832 3.207 -0.000) 5.800 6.482 ( 5.704 -8.729 0.000) 10.428 6.559 ( -7.698 6.454 0.000) 10.045 9.762 ( -2.083 10.755 -0.000) 10.955 10.105 ( -0.730 1.592 -0.000) 1.752 10.532 ( 7.729 -5.886 -0.000) 9.715 10.627 ( -13.550 13.770 -0.000) 19.319 11.320 ( -10.334 -9.472 0.000) 14.019 11.700 ( 4.225 5.512 -0.000) 6.945 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -0.000 1.430 -1.433) 2.025 2.609 ( 0.000 13.016 -1.351) 13.086 4.911 ( -0.000 -15.239 2.366) 15.422 5.864 ( 0.000 6.933 3.222) 7.645 5.871 ( -0.000 6.973 2.994) 7.588 6.784 ( -0.000 -3.015 0.579) 3.070 9.368 ( 0.000 9.478 -5.298) 10.858 9.442 ( -0.000 15.437 -4.411) 16.055 10.203 ( -0.000 1.512 -1.123) 1.884 10.470 ( -0.000 8.856 -0.901) 8.902 11.437 ( -0.000 -7.593 1.412) 7.723 11.590 ( 0.000 4.830 1.803) 5.156 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( -6.913 1.601 0.000) 7.096 2.788 ( -0.701 17.587 -0.000) 17.601 4.681 ( 4.720 -19.490 0.000) 20.054 5.899 ( 5.406 6.376 -0.000) 8.359 6.091 ( -10.306 10.357 -0.000) 14.611 6.729 ( 1.717 -4.911 0.000) 5.203 9.457 ( 0.876 12.332 -0.000) 12.363 9.704 ( -9.470 19.368 -0.000) 21.559 10.229 ( -2.276 1.991 0.000) 3.024 10.583 ( -0.421 8.820 -0.000) 8.830 11.355 ( -4.303 -10.882 0.000) 11.702 11.647 ( 2.731 5.913 -0.000) 6.513 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 0.000 6.788 4.881) 8.361 3.093 ( 0.000 20.344 2.703) 20.522 4.337 ( -0.000 -9.847 3.950) 10.610 5.781 ( 0.000 5.046 4.557) 6.799 5.794 ( 0.000 10.626 7.016) 12.733 6.588 ( 0.000 -0.669 6.486) 6.521 10.005 ( 0.000 3.375 -9.570) 10.148 10.019 ( 0.000 5.799 -4.334) 7.240 10.234 ( -0.000 -5.260 -0.758) 5.314 10.923 ( 0.000 14.145 -5.100) 15.037 11.226 ( -0.000 -2.476 -0.464) 2.519 11.524 ( 0.000 6.963 7.217) 10.028 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -5.024 5.930 -1.277) 7.876 3.344 ( 0.770 20.052 0.548) 20.074 4.174 ( -0.010 -17.779 -2.036) 17.895 5.820 ( 8.352 4.207 5.715) 10.960 6.021 ( 0.631 6.843 8.382) 10.839 6.686 ( -4.873 2.018 2.459) 5.819 9.967 ( -1.806 4.202 -7.118) 8.461 10.075 ( 2.382 5.148 -0.012) 5.672 10.228 ( -7.452 0.365 2.148) 7.764 11.007 ( 1.747 11.164 -7.276) 13.439 11.166 ( -3.950 -5.522 -3.078) 7.455 11.665 ( 0.539 4.510 4.823) 6.625 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( -7.544 2.394 -6.155) 10.026 3.565 ( 2.201 16.270 2.072) 16.548 3.927 ( -2.565 -16.513 -4.460) 17.296 5.828 ( 8.723 1.493 7.336) 11.495 6.132 ( 7.734 2.401 9.832) 12.738 6.772 ( -7.164 1.073 -4.138) 8.343 9.964 ( -2.855 2.141 -4.841) 6.014 10.067 ( 1.223 -0.411 0.331) 1.332 10.430 ( -5.468 5.469 5.401) 9.433 10.928 ( -1.638 -0.855 -11.274) 11.425 11.165 ( -5.101 0.235 -3.497) 6.189 11.731 ( 1.856 1.482 2.975) 3.806 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 0.000 4.697 -3.557) 5.892 3.083 ( -0.000 20.790 -2.486) 20.938 4.407 ( -0.000 -19.391 2.286) 19.525 5.914 ( 0.000 4.825 6.350) 7.976 5.964 ( -0.000 11.363 6.675) 13.178 6.690 ( -0.000 -1.843 1.653) 2.476 9.787 ( 0.000 8.633 -8.288) 11.967 9.943 ( 0.000 15.238 -2.234) 15.401 10.225 ( 0.000 -2.823 -0.080) 2.824 10.798 ( -0.000 12.770 -4.915) 13.683 11.200 ( 0.000 -9.259 -1.415) 9.367 11.658 ( 0.000 6.170 4.088) 7.401 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( -5.923 2.644 -5.657) 8.606 3.313 ( -0.469 22.513 -2.100) 22.616 4.153 ( 1.071 -22.944 -0.123) 22.969 5.975 ( 8.261 4.771 6.494) 11.540 6.210 ( -4.164 7.143 7.352) 11.063 6.662 ( -2.207 -2.671 -4.027) 5.312 9.817 ( -0.170 8.931 -4.935) 10.205 10.102 ( 3.872 7.417 1.843) 8.567 10.287 ( -9.978 7.437 2.431) 12.680 10.826 ( 5.669 5.155 -7.005) 10.382 11.089 ( -8.604 -10.028 -2.926) 13.534 11.747 ( 1.463 4.133 2.209) 4.910 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( -9.033 -0.793 -4.136) 9.967 3.582 ( -1.164 23.393 -0.086) 23.422 3.865 ( 0.238 -22.258 -1.054) 22.284 5.991 ( 8.343 3.126 4.706) 10.075 6.354 ( 3.038 -3.706 8.858) 10.071 6.611 ( -6.262 1.097 -8.421) 10.551 9.875 ( -1.261 6.021 -2.144) 6.515 10.114 ( 2.730 0.397 2.479) 3.709 10.527 ( 3.240 -2.012 2.179) 4.392 10.691 ( -6.562 7.404 -6.671) 11.932 11.091 ( -10.254 -6.999 -2.072) 12.587 11.778 ( 2.420 1.805 0.979) 3.174 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( -7.078 -4.239 0.000) 8.250 3.593 ( -0.336 -21.603 0.000) 21.606 3.894 ( -2.615 23.355 -0.000) 23.501 5.955 ( 7.163 1.115 -0.000) 7.249 6.241 ( 6.256 -11.386 0.000) 12.991 6.653 ( -2.923 1.973 0.000) 3.527 9.927 ( -3.767 -0.396 0.000) 3.788 10.128 ( 1.775 3.394 -0.000) 3.830 10.297 ( 5.966 -13.451 0.000) 14.715 10.943 ( -8.641 12.344 -0.000) 15.068 11.081 ( -8.299 -10.884 0.000) 13.687 11.754 ( 3.491 -1.194 -0.000) 3.689 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( -0.000 2.001 -2.811) 3.450 3.024 ( -0.000 21.090 -1.657) 21.155 4.444 ( -0.000 -23.024 0.771) 23.037 6.052 ( 0.000 7.050 4.114) 8.163 6.082 ( -0.000 10.787 2.751) 11.132 6.681 ( -0.000 -5.630 -1.292) 5.776 9.642 ( 0.000 12.173 -3.384) 12.635 9.909 ( 0.000 22.421 -0.681) 22.432 10.226 ( -0.000 -0.181 0.038) 0.185 10.713 ( -0.000 10.128 -1.936) 10.311 11.173 ( 0.000 -14.513 -0.707) 14.530 11.721 ( 0.000 5.372 1.294) 5.525 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -6.415 0.871 0.000) 6.474 3.283 ( -0.650 23.425 -0.000) 23.434 4.153 ( 1.319 -24.174 0.000) 24.210 6.065 ( 9.240 6.489 -0.000) 11.291 6.329 ( -10.742 9.201 0.000) 14.144 6.573 ( 1.933 -8.268 0.000) 8.491 9.755 ( 0.640 10.831 -0.000) 10.850 10.131 ( 3.935 9.427 -0.000) 10.215 10.321 ( -11.216 12.001 -0.000) 16.426 10.730 ( 8.623 0.183 -0.000) 8.625 11.051 ( -10.727 -12.435 0.000) 16.422 11.773 ( 1.621 3.928 -0.000) 4.250 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 2.98e-04 2.01e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 0.000 0.928 -4.758) 4.848 3.571 ( -0.000 24.408 -0.863) 24.423 3.865 ( 0.000 -25.121 -0.386) 25.124 6.149 ( 0.000 0.287 7.609) 7.614 6.344 ( -0.000 10.801 2.279) 11.039 6.524 ( -0.000 -7.433 -6.288) 9.736 9.859 ( 0.000 3.793 -1.640) 4.132 10.190 ( 0.000 -1.898 2.436) 3.088 10.438 ( -0.000 20.712 4.718) 21.242 10.764 ( -0.000 -19.519 -5.085) 20.171 10.894 ( -0.000 4.798 -5.915) 7.617 11.806 ( 0.000 1.291 1.067) 1.674 =================== 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 3/26364 10.0 219.825 219.825 219.825 -0.000 0.000 0.000 3/26364 20.0 75.856 75.856 75.856 -0.000 0.000 0.000 3/26364 30.0 36.116 36.116 36.116 -0.000 0.000 0.000 3/26364 40.0 21.990 21.990 21.990 -0.000 0.000 0.000 3/26364 50.0 15.316 15.316 15.316 -0.000 0.000 0.000 3/26364 60.0 11.613 11.613 11.613 -0.000 0.000 0.000 3/26364 70.0 9.319 9.319 9.319 -0.000 0.000 0.000 3/26364 80.0 7.778 7.778 7.778 -0.000 0.000 0.000 3/26364 90.0 6.680 6.680 6.680 -0.000 0.000 0.000 3/26364 100.0 5.861 5.861 5.861 -0.000 0.000 0.000 3/26364 110.0 5.229 5.229 5.229 -0.000 0.000 0.000 3/26364 120.0 4.727 4.727 4.727 -0.000 0.000 0.000 3/26364 130.0 4.319 4.319 4.319 -0.000 0.000 0.000 3/26364 140.0 3.982 3.982 3.982 -0.000 0.000 0.000 3/26364 150.0 3.697 3.697 3.697 -0.000 0.000 0.000 3/26364 160.0 3.454 3.454 3.454 -0.000 0.000 0.000 3/26364 170.0 3.244 3.244 3.244 -0.000 0.000 0.000 3/26364 180.0 3.061 3.061 3.061 -0.000 0.000 0.000 3/26364 190.0 2.899 2.899 2.899 -0.000 0.000 0.000 3/26364 200.0 2.754 2.754 2.754 -0.000 0.000 0.000 3/26364 210.0 2.625 2.625 2.625 -0.000 0.000 0.000 3/26364 220.0 2.508 2.508 2.508 -0.000 0.000 0.000 3/26364 230.0 2.403 2.403 2.403 -0.000 0.000 0.000 3/26364 240.0 2.306 2.306 2.306 -0.000 0.000 0.000 3/26364 250.0 2.218 2.218 2.218 -0.000 0.000 0.000 3/26364 260.0 2.136 2.136 2.136 -0.000 0.000 0.000 3/26364 270.0 2.061 2.061 2.061 -0.000 0.000 0.000 3/26364 280.0 1.991 1.991 1.991 -0.000 0.000 0.000 3/26364 290.0 1.926 1.926 1.926 -0.000 0.000 0.000 3/26364 300.0 1.866 1.866 1.866 -0.000 0.000 0.000 3/26364 310.0 1.809 1.809 1.809 -0.000 0.000 0.000 3/26364 320.0 1.756 1.756 1.756 -0.000 0.000 0.000 3/26364 330.0 1.706 1.706 1.706 -0.000 0.000 0.000 3/26364 340.0 1.659 1.659 1.659 -0.000 0.000 0.000 3/26364 350.0 1.615 1.615 1.615 -0.000 0.000 0.000 3/26364 360.0 1.573 1.573 1.573 -0.000 0.000 0.000 3/26364 370.0 1.534 1.534 1.534 -0.000 0.000 0.000 3/26364 380.0 1.496 1.496 1.496 -0.000 0.000 0.000 3/26364 390.0 1.460 1.460 1.460 -0.000 0.000 0.000 3/26364 400.0 1.426 1.426 1.426 -0.000 0.000 0.000 3/26364 410.0 1.394 1.394 1.394 -0.000 0.000 0.000 3/26364 420.0 1.363 1.363 1.363 -0.000 0.000 0.000 3/26364 430.0 1.334 1.334 1.334 -0.000 0.000 0.000 3/26364 440.0 1.306 1.306 1.306 -0.000 0.000 0.000 3/26364 450.0 1.279 1.279 1.279 -0.000 0.000 0.000 3/26364 460.0 1.253 1.253 1.253 -0.000 0.000 0.000 3/26364 470.0 1.228 1.228 1.228 -0.000 0.000 0.000 3/26364 480.0 1.204 1.204 1.204 -0.000 0.000 0.000 3/26364 490.0 1.182 1.182 1.182 -0.000 0.000 0.000 3/26364 500.0 1.160 1.160 1.160 -0.000 0.000 0.000 3/26364 510.0 1.139 1.139 1.139 -0.000 0.000 0.000 3/26364 520.0 1.118 1.118 1.118 -0.000 0.000 0.000 3/26364 530.0 1.099 1.099 1.099 -0.000 0.000 0.000 3/26364 540.0 1.080 1.080 1.080 -0.000 0.000 0.000 3/26364 550.0 1.061 1.061 1.061 -0.000 0.000 0.000 3/26364 560.0 1.044 1.044 1.044 -0.000 0.000 0.000 3/26364 570.0 1.027 1.027 1.027 -0.000 0.000 0.000 3/26364 580.0 1.010 1.010 1.010 -0.000 0.000 0.000 3/26364 590.0 0.994 0.994 0.994 -0.000 0.000 0.000 3/26364 600.0 0.979 0.979 0.979 -0.000 0.000 0.000 3/26364 610.0 0.964 0.964 0.964 -0.000 0.000 0.000 3/26364 620.0 0.950 0.950 0.950 -0.000 0.000 0.000 3/26364 630.0 0.936 0.936 0.936 -0.000 0.000 0.000 3/26364 640.0 0.922 0.922 0.922 -0.000 0.000 0.000 3/26364 650.0 0.909 0.909 0.909 -0.000 0.000 0.000 3/26364 660.0 0.896 0.896 0.896 -0.000 0.000 0.000 3/26364 670.0 0.884 0.884 0.884 -0.000 0.000 0.000 3/26364 680.0 0.871 0.871 0.871 -0.000 0.000 0.000 3/26364 690.0 0.860 0.860 0.860 -0.000 0.000 0.000 3/26364 700.0 0.848 0.848 0.848 -0.000 0.000 0.000 3/26364 710.0 0.837 0.837 0.837 -0.000 0.000 0.000 3/26364 720.0 0.826 0.826 0.826 -0.000 0.000 0.000 3/26364 730.0 0.816 0.816 0.816 -0.000 0.000 0.000 3/26364 740.0 0.805 0.805 0.805 -0.000 0.000 0.000 3/26364 750.0 0.795 0.795 0.795 -0.000 0.000 0.000 3/26364 760.0 0.786 0.786 0.786 -0.000 0.000 0.000 3/26364 770.0 0.776 0.776 0.776 -0.000 0.000 0.000 3/26364 780.0 0.767 0.767 0.767 -0.000 0.000 0.000 3/26364 790.0 0.758 0.758 0.758 -0.000 0.000 0.000 3/26364 800.0 0.749 0.749 0.749 -0.000 0.000 0.000 3/26364 810.0 0.740 0.740 0.740 -0.000 0.000 0.000 3/26364 820.0 0.732 0.732 0.732 -0.000 0.000 0.000 3/26364 830.0 0.724 0.724 0.724 -0.000 0.000 0.000 3/26364 840.0 0.715 0.715 0.715 -0.000 0.000 0.000 3/26364 850.0 0.708 0.708 0.708 -0.000 0.000 0.000 3/26364 860.0 0.700 0.700 0.700 -0.000 0.000 0.000 3/26364 870.0 0.692 0.692 0.692 -0.000 0.000 0.000 3/26364 880.0 0.685 0.685 0.685 -0.000 0.000 0.000 3/26364 890.0 0.678 0.678 0.678 -0.000 0.000 0.000 3/26364 900.0 0.671 0.671 0.671 -0.000 0.000 0.000 3/26364 910.0 0.664 0.664 0.664 -0.000 0.000 0.000 3/26364 920.0 0.657 0.657 0.657 -0.000 0.000 0.000 3/26364 930.0 0.650 0.650 0.650 -0.000 0.000 0.000 3/26364 940.0 0.644 0.644 0.644 -0.000 0.000 0.000 3/26364 950.0 0.638 0.638 0.638 -0.000 0.000 0.000 3/26364 960.0 0.631 0.631 0.631 -0.000 0.000 0.000 3/26364 970.0 0.625 0.625 0.625 -0.000 0.000 0.000 3/26364 980.0 0.619 0.619 0.619 -0.000 0.000 0.000 3/26364 990.0 0.613 0.613 0.613 -0.000 0.000 0.000 3/26364 1000.0 0.608 0.608 0.608 -0.000 0.000 0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:11:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|