----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.385117390000000 3.385117390000000 b 3.385117390000000 0.000000000000000 3.385117390000000 c 3.385117390000000 3.385117390000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *4 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.770234780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.770234780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.770234780000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 3 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 5 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 6 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 7 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 *9 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 4 14 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 4 15 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 4 16 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.540469560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.540469560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.540469560000000 Atomic positions (fractional): *1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 2 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 2 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 2 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 2 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 2 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 2 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 2 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 2 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 2 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 2 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 2 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 2 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 2 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 2 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 2 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 2 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 2 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 2 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 2 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 2 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 2 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 2 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 2 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 2 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 2 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 2 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 2 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 2 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 2 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 2 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 2 *65 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 66 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 67 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 68 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 3 69 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 70 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 3 71 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 72 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 73 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 3 74 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 3 75 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 3 76 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 3 77 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 3 78 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 3 79 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 3 80 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 3 81 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 3 82 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 3 83 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 3 84 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 3 85 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 3 86 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 3 87 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 3 88 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 3 89 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 3 90 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 3 91 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 3 92 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 3 93 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 3 94 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 3 95 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 3 96 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 3 *97 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 4 98 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 4 99 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 4 100 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 4 101 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 4 102 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 4 103 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 4 104 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 4 105 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 4 106 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 4 107 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 4 108 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 4 109 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 4 110 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 4 111 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 4 112 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 4 113 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 4 114 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 4 115 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 4 116 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 4 117 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 4 118 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 4 119 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 4 120 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 4 121 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 4 122 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 4 123 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 4 124 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 4 125 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 4 126 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 4 127 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 4 128 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1305172 0.0000000 0.0000000 0.0000000 9.1305172 0.0000000 0.0000000 0.0000000 9.1305172 -------------------------- Born effective charges -------------------------- 1 Li 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 2 Li 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 3 Na 1.1960286 0.0000000 0.0000000 0.0000000 1.1960286 0.0000000 0.0000000 0.0000000 1.1960286 4 Sb -2.8512646 0.0000000 0.0000000 0.0000000 -2.8512646 0.0000000 0.0000000 0.0000000 -2.8512646 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.032 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 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-07 20:40:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.385117390000000 3.385117390000000 b 3.385117390000000 0.000000000000000 3.385117390000000 c 3.385117390000000 3.385117390000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.540469560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.540469560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.540469560000000 Atomic positions (fractional): 1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 9 65 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 65 66 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 65 67 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 65 68 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 65 69 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 65 70 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 65 71 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 65 72 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 65 73 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 65 74 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 65 75 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 65 76 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 65 77 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 78 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 79 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 80 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 81 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 65 82 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 65 83 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 65 84 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 65 85 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 65 86 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 65 87 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 65 88 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 65 89 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 65 90 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 65 91 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 65 92 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 65 93 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 65 94 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 65 95 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 65 96 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 65 97 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1305172 0.0000000 0.0000000 0.0000000 9.1305172 0.0000000 0.0000000 0.0000000 9.1305172 -------------------------- Born effective charges -------------------------- 1 Li 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 2 Li 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 3 Na 1.1960286 0.0000000 0.0000000 0.0000000 1.1960286 0.0000000 0.0000000 0.0000000 1.1960286 4 Sb -2.8512646 0.0000000 0.0000000 0.0000000 -2.8512646 0.0000000 0.0000000 0.0000000 -2.8512646 ---------------------------------------------------------------------------- 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: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) 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 2026-01-07 20:40:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.385117390000000 3.385117390000000 b 3.385117390000000 0.000000000000000 3.385117390000000 c 3.385117390000000 3.385117390000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.540469560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.540469560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.540469560000000 Atomic positions (fractional): 1 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 9 26 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 9 27 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 9 28 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 9 29 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 9 30 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 9 31 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 9 32 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 9 33 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 1 34 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 1 35 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 1 36 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 1 37 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 1 38 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 1 39 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 1 40 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 1 41 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 9 42 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 9 43 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 9 44 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 9 45 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 9 46 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 9 47 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 9 48 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 9 49 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 1 50 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 1 51 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 1 52 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 1 53 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 1 54 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 1 55 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 1 56 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 9 65 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 65 66 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 65 67 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 65 68 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 65 69 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 65 70 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 65 71 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 65 72 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 65 73 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 65 74 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 65 75 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 65 76 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 65 77 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 78 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 79 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 80 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 81 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 65 82 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 65 83 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 65 84 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 65 85 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 65 86 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 65 87 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 65 88 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 65 89 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 65 90 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 65 91 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 65 92 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 65 93 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 65 94 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 65 95 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 65 96 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 65 97 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1305172 0.0000000 0.0000000 0.0000000 9.1305172 0.0000000 0.0000000 0.0000000 9.1305172 -------------------------- Born effective charges -------------------------- 1 Li 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 2 Li 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 0.0000000 0.0000000 0.0000000 0.8276180 3 Na 1.1960286 0.0000000 0.0000000 0.0000000 1.1960286 0.0000000 0.0000000 0.0000000 1.1960286 4 Sb -2.8512646 0.0000000 0.0000000 0.0000000 -2.8512646 0.0000000 0.0000000 0.0000000 -2.8512646 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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: 0.97, Number of G-points: 307, Lambda: 0.31 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 0.00e+00 6.61e-05 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 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 8.526 ( 0.000 0.000 0.000) 0.000 8.526 ( 0.000 0.000 0.000) 0.000 8.526 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 8.985 ( 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 0.00e+00 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -14.452 14.452 14.452) 25.031 0.515 ( -14.452 14.452 14.452) 25.031 0.916 ( -26.128 26.128 26.128) 45.254 4.118 ( 1.960 -1.960 -1.960) 3.395 4.118 ( 1.960 -1.960 -1.960) 3.395 5.164 ( 5.025 -5.025 -5.025) 8.703 8.558 ( -1.681 1.681 1.681) 2.911 8.558 ( -1.681 1.681 1.681) 2.911 8.968 ( 0.886 -0.886 -0.886) 1.535 8.968 ( 0.886 -0.886 -0.886) 1.535 9.020 ( -1.947 1.947 1.947) 3.372 9.084 ( 0.530 -0.530 -0.530) 0.918 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -12.093 12.093 12.093) 20.946 0.969 ( -12.093 12.093 12.093) 20.946 1.757 ( -22.910 22.910 22.910) 39.681 4.021 ( 3.677 -3.677 -3.677) 6.369 4.021 ( 3.677 -3.677 -3.677) 6.369 4.911 ( 9.606 -9.606 -9.606) 16.639 8.616 ( -1.208 1.208 1.208) 2.092 8.616 ( -1.208 1.208 1.208) 2.092 8.944 ( 0.097 -0.097 -0.097) 0.167 8.944 ( 0.097 -0.097 -0.097) 0.167 8.991 ( 3.258 -3.258 -3.258) 5.643 9.200 ( -7.119 7.119 7.119) 12.330 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -9.645 9.645 9.645) 16.705 1.338 ( -9.645 9.645 9.645) 16.705 2.453 ( -17.554 17.554 17.554) 30.404 3.873 ( 4.883 -4.883 -4.883) 8.457 3.873 ( 4.883 -4.883 -4.883) 8.457 4.545 ( 11.070 -11.070 -11.070) 19.174 8.613 ( 1.369 -1.369 -1.369) 2.371 8.613 ( 1.369 -1.369 -1.369) 2.371 8.841 ( 5.328 -5.328 -5.328) 9.228 8.983 ( -2.309 2.309 2.309) 3.999 8.983 ( -2.309 2.309 2.309) 3.999 9.523 ( -11.424 11.424 11.424) 19.787 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -7.911 7.911 7.911) 13.703 1.636 ( -7.911 7.911 7.911) 13.703 2.928 ( -10.005 10.005 10.005) 17.329 3.696 ( 5.331 -5.331 -5.331) 9.234 3.696 ( 5.331 -5.331 -5.331) 9.234 4.217 ( 7.388 -7.388 -7.388) 12.797 8.542 ( 2.536 -2.536 -2.536) 4.393 8.542 ( 2.536 -2.536 -2.536) 4.393 8.649 ( 5.601 -5.601 -5.601) 9.700 9.080 ( -3.112 3.112 3.112) 5.389 9.080 ( -3.112 3.112 3.112) 5.389 9.940 ( -12.336 12.336 12.336) 21.366 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -6.136 6.136 6.136) 10.627 1.878 ( -6.136 6.136 6.136) 10.627 3.145 ( -3.420 3.420 3.420) 5.923 3.523 ( 4.602 -4.602 -4.602) 7.972 3.523 ( 4.602 -4.602 -4.602) 7.972 4.059 ( 2.313 -2.313 -2.313) 4.007 8.457 ( 2.228 -2.228 -2.228) 3.859 8.457 ( 2.228 -2.228 -2.228) 3.859 8.483 ( 3.839 -3.839 -3.839) 6.650 9.179 ( -2.478 2.478 2.478) 4.291 9.179 ( -2.478 2.478 2.478) 4.291 10.319 ( -9.296 9.296 9.296) 16.101 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -2.554 2.554 2.554) 4.423 2.033 ( -2.554 2.554 2.554) 4.423 3.212 ( -0.923 0.923 0.923) 1.598 3.404 ( 1.977 -1.977 -1.977) 3.424 3.404 ( 1.977 -1.977 -1.977) 3.424 4.016 ( 0.566 -0.566 -0.566) 0.980 8.396 ( 1.259 -1.259 -1.259) 2.181 8.402 ( 0.886 -0.886 -0.886) 1.535 8.402 ( 0.886 -0.886 -0.886) 1.535 9.239 ( -0.943 0.943 0.943) 1.634 9.239 ( -0.943 0.943 0.943) 1.634 10.541 ( -3.428 3.428 3.428) 5.937 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 -0.000 30.008) 30.008 0.702 ( 0.000 -0.000 30.008) 30.008 0.915 ( 0.000 -0.000 38.729) 38.729 4.089 ( -0.000 0.000 -5.474) 5.474 4.089 ( -0.000 0.000 -5.474) 5.474 5.209 ( -0.000 0.000 -3.525) 3.525 8.496 ( -0.000 0.000 -2.553) 2.553 8.496 ( -0.000 0.000 -2.553) 2.553 8.943 ( -0.000 0.000 -3.700) 3.700 9.004 ( 0.000 -0.000 1.537) 1.537 9.004 ( 0.000 -0.000 1.537) 1.537 9.194 ( 0.000 -0.000 8.409) 8.409 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.021 -0.021 26.110) 26.110 1.082 ( -3.916 3.916 26.148) 26.728 1.591 ( -17.303 17.303 30.164) 38.842 3.994 ( 1.535 -1.535 -7.945) 8.236 4.020 ( -0.066 0.066 -7.226) 7.226 5.041 ( 9.188 -9.188 -6.037) 14.327 8.489 ( -2.307 2.307 -4.048) 5.200 8.554 ( -6.363 6.363 -3.772) 9.757 8.872 ( 0.871 -0.871 -5.521) 5.657 9.014 ( 0.892 -0.892 2.588) 2.879 9.056 ( -1.365 1.365 1.745) 2.602 9.254 ( 3.142 -3.142 13.328) 14.049 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -2.958 2.958 19.185) 19.635 1.443 ( -3.693 3.693 21.802) 22.419 2.282 ( -16.630 16.630 21.771) 32.048 3.845 ( 2.616 -2.616 -9.729) 10.408 3.924 ( 1.514 -1.514 -6.701) 7.035 4.695 ( 12.811 -12.811 -8.741) 20.116 8.489 ( -2.440 2.440 -6.100) 7.008 8.613 ( -1.831 1.831 -5.412) 6.000 8.812 ( -1.932 1.932 -7.057) 7.567 9.036 ( 0.245 -0.245 4.134) 4.149 9.054 ( 3.889 -3.889 5.656) 7.889 9.443 ( -5.838 5.838 14.110) 16.348 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -4.023 4.023 14.408) 15.491 1.743 ( -2.568 2.568 18.434) 18.788 2.807 ( -11.688 11.688 12.656) 20.818 3.664 ( 2.987 -2.987 -10.242) 11.079 3.804 ( 3.535 -3.535 -3.988) 6.395 4.317 ( 10.658 -10.658 -8.165) 17.142 8.455 ( -1.334 1.334 -7.205) 7.448 8.536 ( 1.084 -1.084 -7.026) 7.192 8.727 ( 3.255 -3.255 -6.163) 7.692 9.083 ( 0.032 -0.032 6.977) 6.977 9.098 ( -1.041 1.041 4.793) 5.014 9.796 ( -11.060 11.060 12.169) 19.817 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -4.494 4.494 11.816) 13.416 1.977 ( -1.157 1.157 14.875) 14.965 3.090 ( -5.290 5.290 4.242) 8.600 3.491 ( 2.396 -2.396 -8.741) 9.375 3.670 ( 6.246 -6.246 -0.364) 8.841 4.074 ( 3.779 -3.779 -5.073) 7.369 8.397 ( -0.781 0.781 -6.679) 6.770 8.434 ( 0.740 -0.740 -6.634) 6.716 8.566 ( 4.920 -4.920 -3.968) 8.010 9.171 ( -1.323 1.323 4.722) 5.080 9.180 ( -1.463 1.463 4.092) 4.585 10.173 ( -11.115 11.115 7.823) 17.559 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -3.130 3.130 10.321) 11.230 2.112 ( 1.544 -1.544 8.423) 8.701 3.191 ( -1.913 1.913 0.931) 2.861 3.381 ( 0.351 -0.351 -3.972) 4.003 3.523 ( 6.571 -6.571 1.371) 9.393 3.996 ( -0.047 0.047 -3.377) 3.378 8.353 ( -1.334 1.334 -4.799) 5.156 8.364 ( -0.535 0.535 -5.035) 5.092 8.437 ( 3.072 -3.072 -2.216) 4.877 9.238 ( -0.875 0.875 2.284) 2.597 9.244 ( -0.663 0.663 2.437) 2.611 10.441 ( -7.177 7.177 1.441) 10.252 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 5.039 -5.039 -0.437) 7.139 2.147 ( 1.766 -1.766 9.063) 9.401 3.211 ( 0.069 -0.069 -1.089) 1.093 3.398 ( -2.341 2.341 2.769) 4.316 3.432 ( 3.123 -3.123 2.887) 5.277 3.980 ( -1.519 1.519 -2.517) 3.309 8.340 ( -1.829 1.829 -4.491) 5.183 8.356 ( -2.582 2.582 -2.334) 4.334 8.391 ( -0.110 0.110 0.840) 0.854 9.257 ( 0.397 -0.397 0.071) 0.566 9.259 ( 0.914 -0.914 0.560) 1.409 10.514 ( -1.027 1.027 -5.289) 5.485 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 6.965 -6.965 -6.452) 11.775 2.127 ( 8.523 -8.523 8.305) 14.637 3.168 ( 1.793 -1.793 -3.141) 4.037 3.456 ( -1.883 1.883 3.782) 4.625 3.528 ( -3.763 3.763 6.609) 8.486 4.007 ( -2.810 2.810 -1.261) 4.170 8.346 ( -3.241 3.241 -4.322) 6.300 8.415 ( -3.781 3.781 -0.277) 5.355 8.460 ( -3.174 3.174 4.226) 6.164 9.217 ( 2.632 -2.632 -0.738) 3.794 9.223 ( 1.893 -1.893 -1.294) 2.974 10.371 ( 5.440 -5.440 -10.533) 13.043 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 7.486 -7.486 -8.712) 13.711 1.968 ( 13.289 -13.289 8.398) 20.584 3.023 ( 6.838 -6.838 -7.360) 12.152 3.584 ( -5.079 5.079 3.459) 7.972 3.698 ( -4.099 4.099 7.004) 9.092 4.112 ( -6.913 6.913 2.505) 10.092 8.384 ( -4.649 4.649 -5.217) 8.394 8.514 ( -4.405 4.405 1.005) 6.310 8.620 ( -4.797 4.797 7.405) 10.043 9.128 ( 4.060 -4.060 -1.266) 5.880 9.151 ( 2.897 -2.897 -1.190) 4.266 10.051 ( 10.247 -10.247 -12.861) 19.376 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 8.340 -8.340 -8.852) 14.746 1.725 ( 16.400 -16.400 8.110) 24.570 2.659 ( 15.151 -15.151 -12.580) 24.847 3.746 ( -6.229 6.229 1.966) 9.026 3.862 ( -3.963 3.963 5.407) 7.788 4.392 ( -12.093 12.093 7.127) 18.528 8.426 ( -4.773 4.773 -6.727) 9.530 8.632 ( -4.243 4.243 2.207) 6.394 8.823 ( -4.569 4.569 8.326) 10.539 9.007 ( 4.948 -4.948 -1.912) 7.254 9.078 ( 2.934 -2.934 0.474) 4.176 9.653 ( 11.638 -11.638 -11.588) 20.128 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 10.767 -10.767 -7.144) 16.819 1.404 ( 19.092 -19.092 6.121) 27.685 2.077 ( 22.494 -22.494 -12.727) 34.263 3.903 ( -6.159 6.159 0.617) 8.733 3.995 ( -3.538 3.538 2.844) 5.755 4.763 ( -12.503 12.503 6.317) 18.776 8.445 ( -3.601 3.601 -6.360) 8.147 8.745 ( -1.111 1.111 4.928) 5.173 8.870 ( 2.835 -2.835 -4.540) 6.057 8.991 ( -2.631 2.631 5.642) 6.758 9.037 ( 2.114 -2.114 2.424) 3.848 9.302 ( 9.022 -9.022 -7.153) 14.627 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 14.027 -14.027 0.000) 19.836 0.988 ( 20.883 -20.883 0.000) 29.532 1.405 ( 28.207 -28.207 0.000) 39.890 4.033 ( -4.872 4.872 0.000) 6.889 4.084 ( -2.759 2.759 0.000) 3.902 5.052 ( -8.926 8.926 0.000) 12.623 8.468 ( -2.352 2.352 0.000) 3.326 8.681 ( 6.117 -6.117 0.000) 8.651 8.891 ( -3.984 3.984 0.000) 5.634 9.027 ( 1.400 -1.400 0.000) 1.980 9.032 ( 1.463 -1.463 0.000) 2.070 9.124 ( 2.497 -2.497 0.000) 3.531 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 -0.000 26.232) 26.232 1.345 ( 0.000 -0.000 26.232) 26.232 1.727 ( 0.000 -0.000 32.005) 32.005 3.908 ( -0.000 0.000 -10.181) 10.181 3.908 ( -0.000 0.000 -10.181) 10.181 5.093 ( -0.000 0.000 -6.596) 6.596 8.419 ( -0.000 0.000 -4.020) 4.020 8.419 ( -0.000 0.000 -4.020) 4.020 8.821 ( -0.000 0.000 -6.850) 6.850 9.049 ( 0.000 -0.000 2.363) 2.363 9.049 ( 0.000 -0.000 2.363) 2.363 9.466 ( 0.000 -0.000 15.092) 15.092 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 3.781 -3.781 23.831) 24.424 1.645 ( -1.388 1.388 22.911) 22.995 2.217 ( -11.391 11.391 23.964) 28.875 3.768 ( 1.288 -1.288 -11.628) 11.770 3.805 ( -1.665 1.665 -11.274) 11.518 4.887 ( 10.132 -10.132 -7.271) 16.068 8.384 ( -1.147 1.147 -5.008) 5.264 8.448 ( -5.644 5.644 -5.190) 9.521 8.719 ( 0.996 -0.996 -7.817) 7.943 9.078 ( -0.064 0.064 3.012) 3.014 9.102 ( -1.591 1.591 2.235) 3.171 9.617 ( 2.219 -2.219 17.810) 18.085 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 2.277 -2.277 20.278) 20.532 1.918 ( -1.338 1.338 19.302) 19.395 2.698 ( -10.887 10.887 13.990) 20.804 3.596 ( 1.903 -1.903 -11.632) 11.939 3.730 ( -2.358 2.358 -9.643) 10.203 4.529 ( 13.516 -13.516 -5.756) 19.962 8.347 ( -1.125 1.125 -6.215) 6.415 8.467 ( -0.780 0.780 -6.757) 6.847 8.639 ( -2.060 2.060 -7.966) 8.482 9.126 ( -0.800 0.800 3.673) 3.843 9.154 ( -0.528 0.528 2.879) 2.974 9.805 ( -1.769 1.769 16.873) 17.057 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 0.457 -0.457 17.645) 17.657 2.138 ( -0.384 0.384 15.585) 15.594 3.001 ( -6.717 6.717 4.223) 10.395 3.432 ( 1.554 -1.554 -9.599) 9.848 3.699 ( -1.851 1.851 -4.929) 5.581 4.194 ( 10.912 -10.912 -2.759) 15.677 8.297 ( -0.993 0.993 -6.441) 6.592 8.373 ( 1.020 -1.020 -6.931) 7.080 8.578 ( 0.804 -0.804 -6.306) 6.407 9.193 ( -1.318 1.318 3.434) 3.908 9.197 ( -0.711 0.711 2.071) 2.302 10.065 ( -6.159 6.159 11.346) 14.303 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.700 0.700 16.044) 16.074 2.267 ( 2.387 -2.387 9.614) 10.190 3.136 ( -3.819 3.819 0.325) 5.411 3.332 ( -0.403 0.403 -4.519) 4.555 3.663 ( 2.723 -2.723 -0.858) 3.945 3.989 ( 4.633 -4.633 -2.313) 6.948 8.257 ( -1.573 1.573 -5.318) 5.764 8.286 ( -0.106 0.106 -6.159) 6.161 8.478 ( 2.690 -2.690 -3.004) 4.847 9.227 ( -1.265 1.265 -0.932) 2.017 9.253 ( -0.977 0.977 2.215) 2.610 10.302 ( -6.221 6.221 4.086) 9.700 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 6.572 -6.572 1.788) 9.465 2.307 ( 0.444 -0.444 14.591) 14.604 3.190 ( -1.037 1.037 -1.169) 1.876 3.362 ( -3.258 3.258 2.057) 5.046 3.576 ( 5.078 -5.078 3.012) 7.787 3.909 ( -0.377 0.377 -3.998) 4.034 8.239 ( -1.476 1.476 -5.411) 5.800 8.256 ( -2.817 2.817 -3.482) 5.290 8.415 ( 1.306 -1.306 0.811) 2.017 9.229 ( -1.372 1.372 -4.115) 4.550 9.281 ( 0.148 -0.148 0.729) 0.759 10.414 ( -2.596 2.596 -2.617) 4.509 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 9.226 -9.226 -2.938) 13.374 2.409 ( 4.980 -4.980 13.068) 14.845 3.158 ( 0.967 -0.967 -3.773) 4.013 3.500 ( -4.621 4.621 5.145) 8.317 3.526 ( 3.107 -3.107 5.048) 6.693 3.908 ( -3.127 3.127 -3.643) 5.730 8.227 ( -2.425 2.425 -4.716) 5.831 8.306 ( -4.173 4.173 -1.926) 6.208 8.451 ( -1.799 1.799 4.738) 5.378 9.197 ( -1.011 1.011 -6.272) 6.433 9.263 ( 1.608 -1.608 -0.135) 2.278 10.355 ( 2.849 -2.849 -7.089) 8.154 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 9.883 -9.883 -4.186) 14.590 2.368 ( 10.805 -10.805 11.558) 19.160 3.062 ( 3.214 -3.214 -5.979) 7.511 3.557 ( -0.959 0.959 4.383) 4.588 3.666 ( -4.719 4.719 4.853) 8.252 3.970 ( -5.692 5.692 -1.656) 8.218 8.241 ( -3.189 3.189 -4.032) 6.049 8.397 ( -5.217 5.217 -1.027) 7.449 8.598 ( -4.464 4.464 7.840) 10.066 9.139 ( -0.596 0.596 -6.554) 6.608 9.207 ( 3.129 -3.129 -0.139) 4.427 10.136 ( 8.297 -8.297 -8.337) 14.394 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 9.720 -9.720 -3.211) 14.115 2.188 ( 14.906 -14.906 8.166) 22.607 2.839 ( 10.218 -10.218 -6.893) 16.010 3.649 ( -3.893 3.893 1.718) 5.767 3.815 ( -4.385 4.385 2.797) 6.803 4.166 ( -11.478 11.478 1.713) 16.323 8.277 ( -3.481 3.481 -3.020) 5.776 8.516 ( -5.895 5.895 -0.313) 8.343 8.803 ( -5.105 5.105 7.415) 10.349 9.086 ( -0.448 0.448 -4.402) 4.447 9.117 ( 4.791 -4.791 -0.010) 6.775 9.817 ( 11.888 -11.888 -6.040) 17.864 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 10.098 -10.098 0.000) 14.281 1.868 ( 17.549 -17.549 0.000) 24.818 2.469 ( 17.781 -17.781 0.000) 25.146 3.770 ( -5.736 5.736 0.000) 8.111 3.926 ( -3.991 3.991 0.000) 5.644 4.485 ( -14.347 14.347 0.000) 20.290 8.334 ( -3.291 3.291 0.000) 4.654 8.653 ( -6.057 6.057 0.000) 8.565 8.956 ( -3.915 3.915 0.000) 5.537 8.989 ( 6.399 -6.399 0.000) 9.049 9.068 ( 0.009 -0.009 0.000) 0.013 9.498 ( 12.104 -12.104 0.000) 17.117 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 0.000 -0.000 20.619) 20.619 1.881 ( 0.000 -0.000 20.619) 20.619 2.343 ( 0.000 -0.000 21.778) 21.778 3.642 ( -0.000 0.000 -12.761) 12.761 3.642 ( -0.000 0.000 -12.761) 12.761 4.921 ( -0.000 0.000 -8.075) 8.075 8.318 ( -0.000 0.000 -4.801) 4.801 8.318 ( -0.000 0.000 -4.801) 4.801 8.641 ( -0.000 0.000 -8.797) 8.797 9.109 ( 0.000 -0.000 2.848) 2.848 9.109 ( 0.000 -0.000 2.848) 2.848 9.855 ( 0.000 -0.000 18.538) 18.538 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 3.557 -3.557 18.231) 18.913 2.104 ( -0.682 0.682 17.103) 17.131 2.646 ( -6.859 6.859 13.266) 16.434 3.488 ( 0.707 -0.707 -12.313) 12.354 3.534 ( -3.126 3.126 -11.761) 12.564 4.726 ( 8.711 -8.711 -6.566) 13.959 8.266 ( -0.360 0.360 -5.277) 5.302 8.324 ( -4.481 4.481 -5.645) 8.487 8.527 ( 0.561 -0.561 -8.744) 8.780 9.148 ( -0.518 0.518 3.077) 3.163 9.154 ( -0.941 0.941 2.262) 2.624 10.036 ( 2.391 -2.391 18.463) 18.770 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 2.596 -2.596 16.840) 17.236 2.294 ( -0.620 0.620 13.189) 13.218 2.890 ( -6.192 6.192 2.804) 9.195 3.345 ( 0.555 -0.555 -9.722) 9.753 3.528 ( -5.729 5.729 -7.340) 10.932 4.434 ( 11.359 -11.359 -2.698) 16.288 8.214 ( -0.452 0.452 -5.374) 5.412 8.316 ( -0.057 0.057 -6.409) 6.410 8.463 ( -3.214 3.214 -7.193) 8.508 9.185 ( -0.410 0.410 -0.057) 0.583 9.200 ( -1.026 1.026 2.824) 3.175 10.179 ( 1.758 -1.758 15.473) 15.671 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 0.918 -0.918 16.379) 16.430 2.412 ( 1.302 -1.302 7.747) 7.963 3.021 ( -5.599 5.599 -1.366) 8.035 3.263 ( -1.002 1.002 -4.480) 4.699 3.587 ( -4.646 4.646 -5.123) 8.332 4.173 ( 10.308 -10.308 0.389) 14.583 8.172 ( -0.964 0.964 -4.447) 4.651 8.229 ( 0.837 -0.837 -5.584) 5.708 8.461 ( -1.542 1.542 -3.678) 4.276 9.166 ( -0.258 0.258 -4.481) 4.496 9.252 ( -1.034 1.034 1.787) 2.309 10.306 ( -0.088 0.088 9.603) 9.604 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 5.359 -5.359 1.604) 7.747 2.492 ( 0.345 -0.345 15.743) 15.750 3.120 ( -3.913 3.913 -1.751) 5.804 3.301 ( -3.677 3.677 1.338) 5.369 3.611 ( -2.452 2.452 -3.643) 5.030 3.972 ( 7.948 -7.948 0.614) 11.257 8.163 ( -2.025 2.025 -2.878) 4.060 8.165 ( -0.180 0.180 -4.256) 4.264 8.456 ( 0.476 -0.476 1.502) 1.646 9.105 ( -1.619 1.619 -9.473) 9.746 9.282 ( -0.455 0.455 0.484) 0.806 10.384 ( 0.039 -0.039 3.261) 3.261 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 8.921 -8.921 -1.301) 12.683 2.640 ( 1.983 -1.983 13.961) 14.240 3.124 ( 0.138 -0.138 -4.996) 5.000 3.435 ( -5.207 5.207 3.351) 8.090 3.642 ( -0.472 0.472 2.347) 2.440 3.833 ( 2.860 -2.860 -2.311) 4.658 8.140 ( -1.213 1.213 -3.039) 3.490 8.199 ( -3.279 3.279 -1.532) 4.884 8.493 ( -0.094 0.094 6.477) 6.478 9.034 ( -3.232 3.232 -12.333) 13.153 9.283 ( 0.448 -0.448 -0.255) 0.683 10.367 ( 2.543 -2.543 -1.141) 3.772 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 10.729 -10.729 -1.467) 15.244 2.689 ( 6.463 -6.463 9.823) 13.417 3.040 ( 0.953 -0.953 -5.752) 5.908 3.592 ( -5.403 5.403 2.358) 7.997 3.640 ( 3.635 -3.635 4.174) 6.622 3.824 ( -4.627 4.627 -3.275) 7.317 8.149 ( -2.009 2.009 -1.835) 3.382 8.275 ( -4.425 4.425 -0.719) 6.300 8.610 ( -2.351 2.351 8.295) 8.936 8.982 ( -3.961 3.961 -10.453) 11.859 9.258 ( 1.537 -1.537 -0.186) 2.181 10.244 ( 6.351 -6.351 -2.380) 9.292 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 10.752 -10.752 0.000) 15.206 2.542 ( 11.440 -11.440 0.000) 16.179 2.959 ( 3.868 -3.868 0.000) 5.471 3.615 ( 0.061 -0.061 0.000) 0.086 3.724 ( -4.949 4.949 0.000) 6.999 3.948 ( -7.862 7.862 0.000) 11.119 8.192 ( -2.722 2.722 0.000) 3.850 8.383 ( -5.418 5.418 0.000) 7.663 8.745 ( -4.320 4.320 0.000) 6.110 9.000 ( -3.184 3.184 0.000) 4.503 9.207 ( 3.025 -3.025 0.000) 4.278 10.039 ( 10.030 -10.030 0.000) 14.185 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 0.000 -0.000 13.228) 13.228 2.269 ( 0.000 -0.000 13.228) 13.228 2.705 ( 0.000 -0.000 10.079) 10.079 3.359 ( -0.000 0.000 -11.308) 11.308 3.359 ( -0.000 0.000 -11.308) 11.308 4.748 ( -0.000 0.000 -6.696) 6.696 8.205 ( -0.000 0.000 -5.016) 5.016 8.205 ( -0.000 0.000 -5.016) 5.016 8.436 ( -0.000 0.000 -8.859) 8.859 9.176 ( 0.000 -0.000 2.994) 2.994 9.176 ( 0.000 -0.000 2.994) 2.994 10.276 ( 0.000 -0.000 17.783) 17.783 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 1.079 -1.079 11.025) 11.130 2.403 ( -0.718 0.718 8.736) 8.795 2.812 ( -2.268 2.268 1.943) 3.750 3.246 ( -0.067 0.067 -8.094) 8.094 3.312 ( -5.310 5.310 -7.210) 10.410 4.604 ( 6.438 -6.438 -3.955) 9.926 8.151 ( -0.148 0.148 -4.696) 4.701 8.198 ( -3.564 3.564 -5.204) 7.244 8.337 ( -0.207 0.207 -7.614) 7.620 9.201 ( 0.758 -0.758 1.783) 2.080 9.215 ( -0.449 0.449 2.675) 2.749 10.427 ( 3.283 -3.283 15.326) 16.014 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( -0.272 0.272 3.947) 3.966 2.500 ( -0.222 0.222 11.880) 11.884 2.874 ( -4.519 4.519 -2.257) 6.778 3.193 ( -1.172 1.172 -3.170) 3.578 3.391 ( -6.607 6.607 -5.492) 10.839 4.398 ( 8.927 -8.927 -0.663) 12.642 8.110 ( -0.547 0.547 -3.652) 3.733 8.184 ( 0.012 -0.012 -4.965) 4.965 8.325 ( -5.026 5.026 -4.755) 8.552 9.162 ( 2.983 -2.983 -1.607) 4.515 9.253 ( -0.589 0.589 1.757) 1.945 10.485 ( 4.447 -4.447 10.973) 12.647 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 2.475 -2.475 0.287) 3.511 2.658 ( -0.907 0.907 13.016) 13.079 2.978 ( -6.040 6.040 -2.164) 8.812 3.232 ( -3.302 3.302 0.836) 4.744 3.457 ( -5.206 5.206 -6.073) 9.544 4.192 ( 9.350 -9.350 0.930) 13.255 8.098 ( -1.335 1.335 -2.106) 2.829 8.128 ( 0.392 -0.392 -3.151) 3.199 8.416 ( -5.259 5.259 -0.486) 7.454 9.031 ( 4.330 -4.330 -6.207) 8.720 9.278 ( -0.391 0.391 0.601) 0.817 10.484 ( 3.839 -3.839 5.730) 7.894 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 6.242 -6.242 -0.643) 8.851 2.817 ( 0.126 -0.126 12.260) 12.261 3.037 ( -2.336 2.336 -6.173) 7.002 3.345 ( -5.024 5.024 1.505) 7.263 3.530 ( -6.246 6.246 -2.480) 9.175 3.994 ( 8.883 -8.883 0.811) 12.589 8.100 ( -0.230 0.230 -1.421) 1.458 8.123 ( -2.307 2.307 -0.802) 3.360 8.552 ( -3.882 3.882 6.363) 8.404 8.852 ( 2.227 -2.227 -10.716) 11.170 9.285 ( -0.017 0.017 -0.070) 0.074 10.441 ( 3.573 -3.573 1.493) 5.269 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 9.374 -9.374 0.000) 13.257 2.875 ( 3.596 -3.596 0.000) 5.086 2.996 ( -0.498 0.498 0.000) 0.704 3.478 ( -5.659 5.659 0.000) 8.004 3.669 ( -6.344 6.344 0.000) 8.971 3.809 ( 7.609 -7.609 0.000) 10.760 8.106 ( -0.994 0.994 0.000) 1.406 8.183 ( -3.321 3.321 0.000) 4.697 8.675 ( 2.243 -2.243 0.000) 3.172 8.773 ( -6.739 6.739 0.000) 9.531 9.279 ( 0.510 -0.510 0.000) 0.721 10.357 ( 4.515 -4.515 0.000) 6.385 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 0.000 -0.000 3.860) 3.860 2.465 ( 0.000 -0.000 3.860) 3.860 2.823 ( 0.000 -0.000 1.240) 1.240 3.170 ( -0.000 0.000 -4.665) 4.665 3.170 ( -0.000 0.000 -4.665) 4.665 4.632 ( -0.000 0.000 -3.400) 3.400 8.099 ( -0.000 0.000 -4.050) 4.050 8.099 ( -0.000 0.000 -4.050) 4.050 8.255 ( -0.000 0.000 -6.645) 6.645 9.239 ( 0.000 -0.000 2.383) 2.383 9.239 ( 0.000 -0.000 2.383) 2.383 10.631 ( 0.000 -0.000 12.792) 12.792 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -0.867 0.867 0.543) 1.341 2.531 ( -3.518 3.518 2.232) 5.453 2.817 ( 0.005 -0.005 0.377) 0.377 3.145 ( -0.759 0.759 -1.224) 1.628 3.199 ( -4.884 4.884 -3.186) 7.607 4.545 ( 4.869 -4.869 -1.414) 7.029 8.063 ( -0.336 0.336 -2.861) 2.900 8.099 ( -2.866 2.866 -3.273) 5.210 8.197 ( -1.099 1.099 -4.403) 4.669 9.232 ( 2.677 -2.677 0.962) 3.907 9.264 ( -0.143 0.143 1.594) 1.607 10.706 ( 4.102 -4.102 8.713) 10.467 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -0.157 0.157 -0.444) 0.496 2.679 ( -6.401 6.401 3.142) 9.582 2.864 ( -2.577 2.577 1.701) 4.022 3.175 ( -2.239 2.239 0.401) 3.191 3.272 ( -5.095 5.095 -4.056) 8.268 4.393 ( 7.630 -7.630 -0.023) 10.791 8.053 ( -0.918 0.918 -1.295) 1.833 8.103 ( -0.226 0.226 -1.904) 1.931 8.252 ( -6.435 6.435 -1.631) 9.245 9.130 ( 6.312 -6.312 -0.919) 8.974 9.280 ( -0.093 0.093 0.594) 0.608 10.659 ( 5.879 -5.879 3.987) 9.221 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 2.626 -2.626 0.000) 3.714 2.862 ( -6.359 6.359 0.000) 8.993 2.919 ( -1.214 1.214 0.000) 1.716 3.250 ( -3.921 3.921 0.000) 5.545 3.367 ( -5.943 5.943 0.000) 8.405 4.204 ( 8.885 -8.885 0.000) 12.565 8.074 ( -1.581 1.581 0.000) 2.236 8.092 ( 0.117 -0.117 0.000) 0.165 8.417 ( -8.264 8.264 0.000) 11.687 8.947 ( 8.267 -8.267 0.000) 11.691 9.284 ( -0.053 0.053 0.000) 0.075 10.552 ( 5.104 -5.104 0.000) 7.218 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( -0.000 0.000 -0.570) 0.570 2.484 ( -0.000 0.000 -0.570) 0.570 2.815 ( -0.000 0.000 -0.824) 0.824 3.129 ( -0.000 0.000 -0.095) 0.095 3.129 ( -0.000 0.000 -0.095) 0.095 4.587 ( -0.000 0.000 -0.862) 0.862 8.033 ( -0.000 0.000 -1.587) 1.587 8.033 ( -0.000 0.000 -1.587) 1.587 8.149 ( -0.000 0.000 -2.476) 2.476 9.278 ( 0.000 -0.000 0.918) 0.918 9.278 ( 0.000 -0.000 0.918) 0.918 10.834 ( 0.000 -0.000 4.651) 4.651 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -0.950 0.950 0.000) 1.344 2.542 ( -5.164 5.164 0.000) 7.303 2.830 ( -1.689 1.689 0.000) 2.388 3.141 ( -1.009 1.009 0.000) 1.427 3.162 ( -2.734 2.734 0.000) 3.866 4.531 ( 4.386 -4.386 0.000) 6.203 8.029 ( -0.479 0.479 0.000) 0.677 8.060 ( -2.554 2.554 0.000) 3.612 8.146 ( -1.548 1.548 0.000) 2.189 9.243 ( 3.525 -3.525 0.000) 4.985 9.283 ( 0.015 -0.015 0.000) 0.022 10.807 ( 4.414 -4.414 0.000) 6.242 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 -4.781 23.778) 24.254 1.506 ( 0.000 12.979 23.029) 26.434 2.034 ( 0.000 19.322 25.807) 32.239 3.872 ( -0.000 -3.129 -9.045) 9.571 3.939 ( -0.000 1.665 -9.497) 9.642 4.865 ( -0.000 -16.696 -7.671) 18.374 8.396 ( -0.000 -1.977 -3.816) 4.298 8.638 ( 0.000 15.733 -6.183) 16.904 8.771 ( -0.000 -4.074 -6.496) 7.668 9.060 ( 0.000 0.639 1.555) 1.681 9.084 ( 0.000 1.048 3.260) 3.424 9.389 ( 0.000 -3.479 16.692) 17.050 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -3.944 -2.931 19.537) 20.146 1.855 ( 7.028 13.403 19.548) 24.722 2.544 ( -9.100 14.966 17.600) 24.831 3.724 ( 1.789 -2.620 -9.369) 9.891 3.843 ( 0.357 1.000 -9.354) 9.414 4.530 ( 6.044 -18.378 -7.776) 20.850 8.350 ( -4.054 -2.752 -4.585) 6.711 8.616 ( 3.697 -0.581 -7.458) 8.344 8.737 ( -1.687 7.644 -8.512) 11.564 9.075 ( -0.080 -0.657 2.115) 2.217 9.126 ( 1.391 -0.861 6.092) 6.308 9.606 ( -4.636 4.295 16.114) 17.309 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -5.335 -0.678 16.622) 17.470 2.104 ( 9.424 11.492 16.052) 21.875 2.929 ( -8.306 8.470 8.001) 14.309 3.567 ( 3.797 -0.673 -8.957) 9.752 3.751 ( 0.760 -1.177 -5.395) 5.574 4.192 ( 5.779 -13.870 -5.310) 15.936 8.311 ( -4.458 -2.856 -5.218) 7.434 8.482 ( 1.975 -1.591 -7.564) 7.978 8.667 ( 4.049 -0.553 -7.227) 8.302 9.119 ( -3.171 0.480 2.218) 3.900 9.182 ( 0.839 0.500 5.872) 5.953 9.927 ( -8.953 8.687 11.820) 17.185 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -4.977 1.538 14.775) 15.667 2.261 ( 10.033 7.399 11.332) 16.847 3.114 ( -4.928 3.214 1.493) 6.070 3.437 ( 4.234 2.126 -6.093) 7.718 3.659 ( 4.025 -5.644 -0.345) 6.940 3.995 ( 0.605 -5.539 -3.692) 6.685 8.274 ( -4.277 -1.810 -4.890) 6.744 8.370 ( 0.473 -1.049 -6.770) 6.867 8.520 ( 4.547 -3.690 -3.922) 7.048 9.189 ( -4.042 0.818 0.875) 4.215 9.240 ( 0.205 0.823 3.773) 3.868 10.233 ( -9.615 7.431 5.670) 13.410 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -1.881 1.720 12.195) 12.459 2.285 ( 10.989 1.738 4.980) 12.189 3.187 ( -2.521 1.076 0.175) 2.746 3.391 ( 2.312 3.232 -1.732) 4.335 3.545 ( 5.559 -5.010 3.228) 8.150 3.932 ( -2.516 -1.351 -3.775) 4.734 8.261 ( -4.670 -0.399 -4.107) 6.232 8.300 ( -1.621 -0.443 -5.035) 5.308 8.419 ( 2.463 -1.842 -0.621) 3.138 9.237 ( -2.907 0.316 -0.944) 3.073 9.276 ( 0.328 0.382 1.615) 1.692 10.414 ( -6.639 2.818 -1.045) 7.287 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 0.000 -9.070 21.539) 23.371 1.992 ( 0.000 9.162 19.171) 21.248 2.534 ( 0.000 12.295 17.376) 21.286 3.637 ( -0.000 -0.446 -11.222) 11.231 3.681 ( -0.000 2.960 -12.418) 12.766 4.702 ( -0.000 -17.055 -6.575) 18.279 8.300 ( -0.000 -1.566 -4.577) 4.837 8.484 ( 0.000 12.038 -7.003) 13.926 8.602 ( -0.000 -3.213 -8.112) 8.725 9.099 ( 0.000 -0.953 1.889) 2.116 9.160 ( 0.000 3.596 3.170) 4.794 9.798 ( 0.000 -3.430 18.558) 18.873 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -2.300 -6.608 19.406) 20.629 2.257 ( 6.377 9.785 15.258) 19.215 2.837 ( -6.027 8.139 7.480) 12.590 3.496 ( 3.628 1.353 -9.957) 10.684 3.619 ( -4.172 3.733 -9.195) 10.765 4.404 ( 5.703 -17.316 -3.613) 18.586 8.241 ( -2.176 -1.855 -4.862) 5.640 8.442 ( 3.948 0.139 -7.500) 8.477 8.551 ( -2.833 5.402 -7.694) 9.819 9.111 ( -2.704 -2.353 1.254) 3.798 9.229 ( 1.050 3.024 2.857) 4.290 9.980 ( -1.541 -0.485 16.050) 16.131 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -3.045 -3.269 17.906) 18.454 2.416 ( 8.816 7.078 10.643) 15.527 3.014 ( -6.409 4.388 0.054) 7.767 3.382 ( 4.315 3.682 -6.356) 8.519 3.636 ( -4.228 2.996 -4.669) 6.975 4.131 ( 6.268 -13.647 -0.657) 15.032 8.195 ( -2.776 -1.383 -4.803) 5.717 8.320 ( 2.352 -0.640 -6.364) 6.815 8.524 ( 1.316 1.349 -5.015) 5.358 9.137 ( -5.372 -2.159 -0.717) 5.834 9.267 ( 1.196 1.843 1.457) 2.636 10.176 ( -4.087 2.350 10.046) 11.097 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -1.852 -1.267 15.598) 15.758 2.447 ( 10.214 1.949 5.130) 11.595 3.119 ( -5.262 3.236 -0.415) 6.192 3.350 ( 2.478 5.291 -1.610) 6.061 3.644 ( -0.189 0.168 -1.462) 1.484 3.941 ( 3.363 -8.626 -0.905) 9.302 8.169 ( -3.507 -0.412 -4.260) 5.533 8.238 ( 0.606 0.316 -4.529) 4.581 8.463 ( 2.838 -0.975 -0.642) 3.069 9.155 ( -5.379 -0.500 -4.575) 7.079 9.284 ( 0.188 0.845 0.274) 0.908 10.327 ( -4.150 1.714 3.223) 5.527 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 11.829 -3.031 0.307) 12.215 2.479 ( 1.799 -0.947 13.616) 13.767 3.163 ( -0.877 -0.160 -2.937) 3.070 3.400 ( -2.500 2.683 2.155) 4.253 3.634 ( 4.261 -0.167 4.113) 5.924 3.846 ( -1.800 -1.178 -3.393) 4.018 8.162 ( -3.467 0.265 -4.143) 5.409 8.221 ( -2.293 1.780 -1.918) 3.479 8.446 ( 1.406 0.068 3.431) 3.709 9.140 ( -4.087 1.153 -8.144) 9.185 9.288 ( 0.153 0.118 -0.175) 0.261 10.367 ( -1.172 -1.421 -2.102) 2.795 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 15.427 -3.828 -2.370) 16.071 2.560 ( 5.567 -5.094 12.188) 14.335 3.091 ( 0.071 -2.517 -5.787) 6.311 3.482 ( -4.200 -3.383 4.970) 7.334 3.642 ( 1.528 1.834 1.918) 3.063 3.883 ( -2.656 6.977 -1.298) 7.578 8.166 ( -3.479 1.182 -3.260) 4.912 8.277 ( -4.674 2.987 -0.501) 5.570 8.515 ( -2.099 1.459 6.253) 6.755 9.096 ( -2.916 1.927 -9.227) 9.867 9.277 ( 1.852 0.150 -0.085) 1.860 10.274 ( 3.939 -5.169 -4.605) 7.965 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 16.970 -2.317 -2.063) 17.251 2.494 ( 11.357 -10.201 8.220) 17.338 2.982 ( 2.175 -4.405 -5.409) 7.307 3.548 ( -4.900 -3.104 4.600) 7.403 3.673 ( -5.848 -0.203 -2.094) 6.215 4.030 ( -2.070 13.902 1.626) 14.149 8.195 ( -3.742 2.089 -2.072) 4.760 8.377 ( -5.946 4.215 0.104) 7.290 8.645 ( -6.636 -0.796 5.349) 8.560 9.055 ( -1.662 2.514 -6.113) 6.816 9.247 ( 4.427 0.584 0.248) 4.472 10.071 ( 9.793 -7.610 -3.802) 12.972 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 18.115 0.430 -0.000) 18.120 2.255 ( 15.746 -13.023 -0.000) 20.434 2.798 ( 10.246 -9.979 -0.000) 14.303 3.624 ( -6.745 0.616 0.000) 6.773 3.745 ( -10.560 -1.898 0.000) 10.729 4.270 ( -4.985 18.604 -0.000) 19.260 8.252 ( -3.903 2.502 0.000) 4.636 8.505 ( -6.738 5.090 0.000) 8.444 8.728 ( -9.789 -7.040 0.000) 12.057 9.063 ( -0.344 2.222 -0.000) 2.248 9.195 ( 6.601 1.110 -0.000) 6.694 9.820 ( 14.624 -6.903 -0.000) 16.172 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 0.000 -7.306 16.392) 17.947 2.356 ( 0.000 7.100 12.434) 14.318 2.794 ( 0.000 5.705 5.184) 7.708 3.391 ( -0.000 2.842 -9.578) 9.991 3.419 ( -0.000 4.704 -9.636) 10.723 4.575 ( -0.000 -13.716 -4.362) 14.393 8.192 ( -0.000 -1.103 -4.792) 4.918 8.330 ( 0.000 9.377 -6.326) 11.312 8.415 ( -0.000 -1.802 -8.047) 8.247 9.146 ( -0.000 -2.672 2.183) 3.451 9.220 ( 0.000 3.370 1.979) 3.908 10.207 ( 0.000 -5.042 16.900) 17.636 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -1.725 -4.423 15.725) 16.426 2.523 ( 5.115 7.056 7.714) 11.639 2.885 ( -5.032 3.721 -1.935) 6.550 3.311 ( 4.593 5.316 -5.658) 9.021 3.453 ( -6.492 6.278 -5.676) 10.667 4.354 ( 4.577 -14.185 -1.019) 14.940 8.135 ( -1.334 -1.146 -4.382) 4.721 8.286 ( 3.352 0.603 -6.027) 6.922 8.397 ( -3.529 6.620 -5.648) 9.390 9.132 ( -1.517 -4.496 0.448) 4.767 9.260 ( 0.807 2.350 0.195) 2.492 10.314 ( 0.426 -5.200 12.945) 13.957 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( -1.060 -1.625 13.491) 13.630 2.574 ( 7.050 3.030 4.641) 8.968 2.986 ( -7.313 5.159 -1.496) 9.073 3.293 ( 2.852 6.329 -1.995) 7.222 3.528 ( -4.734 5.587 -4.854) 8.786 4.139 ( 5.843 -12.948 0.978) 14.239 8.099 ( -2.354 -0.831 -3.530) 4.323 8.202 ( 2.286 0.753 -3.886) 4.571 8.449 ( -1.161 4.946 -1.538) 5.308 9.075 ( -1.026 -4.029 -4.670) 6.252 9.270 ( -0.446 0.613 -0.471) 0.893 10.377 ( -0.387 -4.045 7.365) 8.412 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 9.949 -1.471 0.337) 10.063 2.658 ( 0.074 -0.838 13.877) 13.903 3.088 ( -3.683 3.001 -3.196) 5.725 3.338 ( -2.773 4.407 -0.245) 5.212 3.598 ( -2.093 8.014 -1.811) 8.478 3.948 ( 5.462 -11.401 1.029) 12.684 8.088 ( -3.010 -0.493 -2.619) 4.020 8.170 ( 0.566 2.089 -1.652) 2.723 8.507 ( 0.928 2.252 4.696) 5.290 8.972 ( -1.770 -0.330 -10.709) 10.859 9.277 ( -1.245 -0.249 -0.469) 1.353 10.391 ( -0.056 -3.867 2.290) 4.495 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 14.020 -3.893 -0.842) 14.575 2.781 ( 1.768 -3.030 11.650) 12.167 3.042 ( -0.396 -1.818 -7.332) 7.564 3.451 ( -6.356 3.499 1.494) 7.408 3.713 ( 0.718 6.785 2.445) 7.248 3.787 ( 2.271 -5.897 -1.742) 6.555 8.095 ( -2.880 0.178 -1.511) 3.257 8.198 ( -1.923 3.237 -0.382) 3.784 8.587 ( 0.746 -0.485 8.632) 8.678 8.891 ( -3.690 4.687 -11.964) 13.368 9.281 ( -0.292 0.043 -0.282) 0.408 10.339 ( 2.224 -4.952 -0.467) 5.448 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 16.233 -4.299 -0.000) 16.793 2.751 ( 6.775 -7.266 0.000) 9.935 2.978 ( -1.537 -1.961 0.000) 2.492 3.568 ( -6.975 1.301 0.000) 7.095 3.634 ( 1.696 -7.381 0.000) 7.573 3.874 ( -0.875 12.169 -0.000) 12.201 8.127 ( -3.040 1.186 0.000) 3.264 8.272 ( -4.017 4.062 -0.000) 5.713 8.641 ( -3.326 -1.921 0.000) 3.841 8.926 ( -3.192 6.476 -0.000) 7.220 9.276 ( 1.821 0.622 -0.000) 1.925 10.223 ( 5.946 -6.491 0.000) 8.802 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 0.000 -1.220 8.928) 9.011 2.539 ( 0.000 6.051 3.680) 7.082 2.810 ( -0.000 0.206 -1.232) 1.249 3.238 ( 0.000 5.854 -3.477) 6.809 3.257 ( 0.000 6.007 -5.375) 8.061 4.506 ( -0.000 -10.366 -1.836) 10.527 8.090 ( -0.000 -0.742 -3.933) 4.003 8.205 ( 0.000 8.444 -4.498) 9.567 8.252 ( -0.000 -0.301 -5.922) 5.930 9.193 ( -0.000 -3.993 1.873) 4.410 9.250 ( 0.000 0.825 0.753) 1.117 10.541 ( 0.000 -7.115 11.955) 13.912 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 1.595 2.593 4.745) 5.638 2.638 ( -0.024 4.894 5.144) 7.100 2.842 ( -4.727 3.016 0.027) 5.607 3.228 ( 2.402 5.304 -3.254) 6.670 3.342 ( -4.660 7.696 -3.531) 9.665 4.346 ( 3.683 -11.903 0.066) 12.460 8.051 ( -1.448 -0.808 -2.750) 3.211 8.177 ( 2.730 1.597 -3.372) 4.624 8.300 ( -4.226 8.841 -2.853) 10.207 9.129 ( 3.330 -6.295 -0.580) 7.145 9.257 ( -1.227 -0.733 -0.192) 1.442 10.549 ( 1.550 -8.505 7.341) 11.341 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 7.113 1.942 -0.087) 7.374 2.790 ( -2.202 2.382 10.202) 10.705 2.950 ( -4.836 4.840 -2.252) 7.203 3.239 ( -3.661 2.831 -3.053) 5.544 3.446 ( -1.565 10.179 -1.617) 10.425 4.160 ( 5.327 -12.216 0.613) 13.341 8.042 ( -2.530 -0.799 -1.335) 2.971 8.145 ( 1.923 2.072 -1.242) 3.088 8.443 ( -4.684 9.812 0.450) 10.882 8.965 ( 6.419 -7.609 -3.510) 10.556 9.262 ( -2.170 -1.355 -0.191) 2.565 10.496 ( 1.338 -7.471 2.783) 8.084 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 10.972 -1.441 -0.000) 11.066 2.924 ( 1.016 -1.197 0.000) 1.570 2.955 ( -2.891 1.313 0.000) 3.176 3.331 ( -7.344 3.997 0.000) 8.361 3.579 ( -1.431 11.635 -0.000) 11.723 3.964 ( 5.704 -11.803 0.000) 13.109 8.057 ( -2.893 -0.610 0.000) 2.957 8.153 ( 0.413 2.833 -0.000) 2.863 8.631 ( -5.448 10.219 -0.000) 11.580 8.770 ( 6.066 -7.017 0.000) 9.275 9.271 ( -1.706 -0.799 0.000) 1.883 10.420 ( 1.248 -5.912 0.000) 6.042 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 0.000 4.944 0.613) 4.982 2.561 ( -0.000 6.289 -0.348) 6.299 2.832 ( -0.000 1.385 2.444) 2.809 3.152 ( 0.000 1.854 -3.341) 3.820 3.212 ( -0.000 7.042 0.118) 7.043 4.483 ( 0.000 -8.669 -0.391) 8.678 8.025 ( 0.000 -0.588 -1.570) 1.676 8.134 ( 0.000 8.415 -1.637) 8.573 8.158 ( -0.000 0.714 -2.167) 2.281 9.224 ( -0.000 -4.679 0.748) 4.739 9.259 ( 0.000 -1.605 0.132) 1.611 10.730 ( 0.000 -8.397 4.332) 9.449 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( 4.719 4.900 -0.000) 6.803 2.704 ( -6.772 8.254 -0.000) 10.677 2.890 ( -0.875 2.980 -0.000) 3.106 3.153 ( -2.956 0.635 0.000) 3.023 3.313 ( -0.437 9.664 -0.000) 9.674 4.348 ( 3.386 -11.103 0.000) 11.608 8.018 ( -1.629 -0.712 0.000) 1.778 8.138 ( 2.453 2.120 -0.000) 3.242 8.267 ( -4.579 9.935 -0.000) 10.940 9.119 ( 6.058 -7.295 0.000) 9.482 9.255 ( -2.455 -2.176 0.000) 3.281 10.634 ( 1.917 -9.653 0.000) 9.842 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 0.000 -3.042 18.697) 18.943 2.555 ( 0.000 9.496 10.118) 13.876 2.909 ( 0.000 4.115 -0.198) 4.120 3.486 ( 0.000 5.459 -4.771) 7.250 3.530 ( -0.000 4.083 -7.466) 8.509 4.211 ( -0.000 -16.658 -0.949) 16.685 8.160 ( -0.000 -1.569 -4.131) 4.419 8.357 ( -0.000 -3.248 -6.081) 6.894 8.539 ( 0.000 7.445 -6.696) 10.013 9.058 ( -0.000 -4.975 -0.039) 4.975 9.284 ( 0.000 1.107 1.282) 1.693 10.130 ( 0.000 0.144 12.376) 12.377 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -1.205 -0.250 17.650) 17.693 2.678 ( 8.763 5.950 4.586) 11.542 2.972 ( -6.679 3.812 -1.577) 7.850 3.446 ( 5.062 4.638 -4.294) 8.098 3.582 ( -4.288 5.949 -2.312) 7.689 4.018 ( 2.259 -14.325 0.518) 14.511 8.109 ( -1.458 -0.963 -3.724) 4.114 8.260 ( 0.839 -2.140 -4.128) 4.725 8.537 ( 2.984 4.302 -2.621) 5.855 9.013 ( -5.287 -5.597 -2.057) 7.969 9.288 ( 0.158 -0.065 -0.799) 0.817 10.258 ( -1.619 1.038 6.863) 7.127 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 0.006 0.247 14.559) 14.561 2.627 ( 11.638 1.776 1.553) 11.875 3.087 ( -6.020 2.951 -0.655) 6.736 3.388 ( 0.922 0.674 -4.413) 4.559 3.685 ( 0.439 8.486 1.912) 8.710 3.850 ( 1.643 -11.260 -0.123) 11.379 8.086 ( -2.623 -0.264 -3.291) 4.216 8.203 ( 0.106 -0.747 -1.862) 2.009 8.518 ( 4.982 1.123 2.558) 5.712 9.001 ( -7.883 -2.351 -5.716) 10.017 9.275 ( -0.907 -0.056 -1.712) 1.938 10.335 ( -1.196 0.560 1.830) 2.257 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( -0.000 -0.970 15.500) 15.530 2.704 ( -0.000 7.604 3.222) 8.258 2.854 ( -0.000 3.268 -2.689) 4.232 3.379 ( 0.000 3.792 -6.985) 7.948 3.425 ( -0.000 10.268 -0.657) 10.289 4.209 ( 0.000 -14.699 0.528) 14.708 8.070 ( 0.000 -0.879 -3.535) 3.642 8.239 ( 0.000 -0.964 -4.120) 4.231 8.426 ( -0.000 9.800 -3.326) 10.349 9.062 ( -0.000 -7.462 0.334) 7.469 9.266 ( 0.000 0.276 -2.312) 2.328 10.372 ( 0.000 -6.033 8.663) 10.557 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 1.008 0.759 12.374) 12.439 2.734 ( 8.066 3.621 2.612) 9.219 2.950 ( -7.876 5.201 -0.497) 9.452 3.313 ( -0.011 1.384 -7.609) 7.734 3.567 ( -0.681 11.973 0.537) 12.005 4.040 ( 2.215 -14.302 1.114) 14.516 8.035 ( -1.289 -0.492 -2.492) 2.849 8.192 ( 0.827 0.014 -1.939) 2.108 8.521 ( 0.243 9.228 0.792) 9.265 8.959 ( 0.265 -8.166 -2.616) 8.579 9.236 ( -1.621 -0.813 -2.765) 3.307 10.383 ( -0.324 -4.739 4.018) 6.221 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 12.555 1.164 0.400) 12.615 2.795 ( 0.449 -1.502 12.054) 12.155 3.020 ( -2.206 -0.032 -6.434) 6.801 3.297 ( -6.729 2.166 -2.559) 7.518 3.719 ( 0.667 13.414 0.902) 13.461 3.863 ( 2.917 -13.466 0.670) 13.794 8.031 ( -2.318 -0.132 -1.312) 2.667 8.180 ( -0.066 1.041 -0.379) 1.110 8.633 ( 2.571 3.353 7.287) 8.423 8.831 ( -1.202 -1.179 -8.772) 8.932 9.234 ( -3.419 -0.747 -1.196) 3.699 10.365 ( 0.473 -3.090 0.770) 3.219 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 16.124 -0.548 -0.000) 16.133 2.853 ( 2.500 -5.052 0.000) 5.637 2.931 ( -1.885 -2.837 0.000) 3.406 3.405 ( -7.940 1.526 0.000) 8.085 3.686 ( 2.505 -12.261 0.000) 12.514 3.875 ( 0.807 14.185 -0.000) 14.208 8.055 ( -3.046 0.352 0.000) 3.066 8.207 ( -1.837 1.896 -0.000) 2.640 8.618 ( 1.146 -7.054 0.000) 7.146 8.863 ( -2.207 9.791 -0.000) 10.036 9.263 ( -2.905 0.170 0.000) 2.910 10.321 ( 3.091 -1.731 -0.000) 3.543 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 0.000 5.045 4.435) 6.718 2.733 ( -0.000 7.894 0.171) 7.896 2.872 ( 0.000 2.046 5.401) 5.776 3.198 ( 0.000 1.624 -7.957) 8.121 3.432 ( -0.000 11.862 0.565) 11.875 4.223 ( 0.000 -13.516 0.427) 13.522 8.011 ( 0.000 -0.530 -1.432) 1.527 8.175 ( 0.000 0.594 -1.450) 1.567 8.380 ( -0.000 12.453 -0.878) 12.484 9.069 ( -0.000 -8.886 0.213) 8.889 9.213 ( 0.000 -2.177 -1.603) 2.704 10.510 ( 0.000 -9.373 3.181) 9.898 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.680 ( 9.419 4.269 -0.000) 10.342 2.869 ( -4.980 5.131 -0.000) 7.150 2.934 ( 0.086 0.220 -0.000) 0.236 3.176 ( -4.820 1.408 0.000) 5.022 3.578 ( 0.422 13.227 -0.000) 13.234 4.055 ( 2.123 -14.051 0.000) 14.211 8.006 ( -1.298 -0.358 0.000) 1.346 8.170 ( 0.668 0.910 -0.000) 1.129 8.540 ( -2.267 13.006 -0.000) 13.202 8.920 ( 5.657 -10.077 0.000) 11.556 9.201 ( -3.599 -2.146 0.000) 4.190 10.431 ( 0.069 -6.837 0.000) 6.837 ======================= 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 0.00e+00 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( 0.000 0.029 9.772) 9.772 2.883 ( -0.000 4.705 0.486) 4.730 2.913 ( 0.000 0.840 0.801) 1.161 3.207 ( 0.000 -0.855 -8.258) 8.302 3.731 ( 0.000 14.073 1.158) 14.120 3.898 ( 0.000 -14.603 0.772) 14.623 8.003 ( 0.000 -0.131 -1.269) 1.276 8.181 ( 0.000 -0.074 -0.510) 0.515 8.666 ( -0.000 12.157 2.050) 12.329 8.829 ( -0.000 -11.994 -0.755) 12.018 9.178 ( 0.000 -0.422 -3.109) 3.137 10.370 ( 0.000 -1.967 1.145) 2.276 =================== 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 10.0 790.274 790.274 790.274 -0.000 0.000 0.000 3/26364 20.0 146.023 146.023 146.023 -0.000 0.000 0.000 3/26364 30.0 65.283 65.283 65.283 -0.000 0.000 0.000 3/26364 40.0 45.462 45.462 45.462 -0.000 0.000 0.000 3/26364 50.0 36.209 36.209 36.209 -0.000 0.000 0.000 3/26364 60.0 30.190 30.190 30.190 -0.000 0.000 0.000 3/26364 70.0 25.727 25.727 25.727 -0.000 0.000 0.000 3/26364 80.0 22.278 22.278 22.278 -0.000 0.000 0.000 3/26364 90.0 19.569 19.569 19.569 -0.000 0.000 0.000 3/26364 100.0 17.412 17.412 17.412 -0.000 0.000 0.000 3/26364 110.0 15.671 15.671 15.671 -0.000 0.000 0.000 3/26364 120.0 14.245 14.245 14.245 -0.000 0.000 0.000 3/26364 130.0 13.060 13.060 13.060 -0.000 0.000 0.000 3/26364 140.0 12.061 12.061 12.061 -0.000 0.000 0.000 3/26364 150.0 11.209 11.209 11.209 -0.000 0.000 0.000 3/26364 160.0 10.473 10.473 10.473 -0.000 0.000 0.000 3/26364 170.0 9.832 9.832 9.832 -0.000 0.000 0.000 3/26364 180.0 9.268 9.268 9.268 -0.000 0.000 0.000 3/26364 190.0 8.768 8.768 8.768 -0.000 0.000 0.000 3/26364 200.0 8.321 8.321 8.321 -0.000 0.000 0.000 3/26364 210.0 7.919 7.919 7.919 -0.000 0.000 0.000 3/26364 220.0 7.556 7.556 7.556 -0.000 0.000 0.000 3/26364 230.0 7.226 7.226 7.226 -0.000 0.000 0.000 3/26364 240.0 6.925 6.925 6.925 -0.000 0.000 0.000 3/26364 250.0 6.649 6.649 6.649 -0.000 0.000 0.000 3/26364 260.0 6.395 6.395 6.395 -0.000 0.000 0.000 3/26364 270.0 6.160 6.160 6.160 -0.000 0.000 0.000 3/26364 280.0 5.942 5.942 5.942 -0.000 0.000 0.000 3/26364 290.0 5.740 5.740 5.740 -0.000 0.000 0.000 3/26364 300.0 5.551 5.551 5.551 -0.000 0.000 0.000 3/26364 310.0 5.375 5.375 5.375 -0.000 0.000 0.000 3/26364 320.0 5.210 5.210 5.210 -0.000 0.000 0.000 3/26364 330.0 5.055 5.055 5.055 -0.000 0.000 0.000 3/26364 340.0 4.909 4.909 4.909 -0.000 0.000 0.000 3/26364 350.0 4.772 4.772 4.772 -0.000 0.000 0.000 3/26364 360.0 4.642 4.642 4.642 -0.000 0.000 0.000 3/26364 370.0 4.519 4.519 4.519 -0.000 0.000 0.000 3/26364 380.0 4.403 4.403 4.403 -0.000 0.000 0.000 3/26364 390.0 4.293 4.293 4.293 -0.000 0.000 0.000 3/26364 400.0 4.188 4.188 4.188 -0.000 0.000 0.000 3/26364 410.0 4.088 4.088 4.088 -0.000 0.000 0.000 3/26364 420.0 3.993 3.993 3.993 -0.000 0.000 0.000 3/26364 430.0 3.903 3.903 3.903 -0.000 0.000 0.000 3/26364 440.0 3.816 3.816 3.816 -0.000 0.000 0.000 3/26364 450.0 3.734 3.734 3.734 -0.000 0.000 0.000 3/26364 460.0 3.655 3.655 3.655 -0.000 0.000 0.000 3/26364 470.0 3.579 3.579 3.579 -0.000 0.000 0.000 3/26364 480.0 3.506 3.506 3.506 -0.000 0.000 0.000 3/26364 490.0 3.437 3.437 3.437 -0.000 0.000 0.000 3/26364 500.0 3.370 3.370 3.370 -0.000 0.000 0.000 3/26364 510.0 3.305 3.305 3.305 -0.000 0.000 0.000 3/26364 520.0 3.244 3.244 3.244 -0.000 0.000 0.000 3/26364 530.0 3.184 3.184 3.184 -0.000 0.000 0.000 3/26364 540.0 3.127 3.127 3.127 -0.000 0.000 0.000 3/26364 550.0 3.071 3.071 3.071 -0.000 0.000 0.000 3/26364 560.0 3.018 3.018 3.018 -0.000 0.000 0.000 3/26364 570.0 2.967 2.967 2.967 -0.000 0.000 0.000 3/26364 580.0 2.917 2.917 2.917 -0.000 0.000 0.000 3/26364 590.0 2.869 2.869 2.869 -0.000 0.000 0.000 3/26364 600.0 2.822 2.822 2.822 -0.000 0.000 0.000 3/26364 610.0 2.777 2.777 2.777 -0.000 0.000 0.000 3/26364 620.0 2.734 2.734 2.734 -0.000 0.000 0.000 3/26364 630.0 2.691 2.691 2.691 -0.000 0.000 0.000 3/26364 640.0 2.650 2.650 2.650 -0.000 0.000 0.000 3/26364 650.0 2.611 2.611 2.611 -0.000 0.000 0.000 3/26364 660.0 2.572 2.572 2.572 -0.000 0.000 0.000 3/26364 670.0 2.535 2.535 2.535 -0.000 0.000 0.000 3/26364 680.0 2.499 2.499 2.499 -0.000 0.000 0.000 3/26364 690.0 2.463 2.463 2.463 -0.000 0.000 0.000 3/26364 700.0 2.429 2.429 2.429 -0.000 0.000 0.000 3/26364 710.0 2.396 2.396 2.396 -0.000 0.000 0.000 3/26364 720.0 2.364 2.364 2.364 -0.000 0.000 0.000 3/26364 730.0 2.332 2.332 2.332 -0.000 0.000 0.000 3/26364 740.0 2.301 2.301 2.301 -0.000 0.000 0.000 3/26364 750.0 2.271 2.271 2.271 -0.000 0.000 0.000 3/26364 760.0 2.242 2.242 2.242 -0.000 0.000 0.000 3/26364 770.0 2.214 2.214 2.214 -0.000 0.000 0.000 3/26364 780.0 2.186 2.186 2.186 -0.000 0.000 0.000 3/26364 790.0 2.159 2.159 2.159 -0.000 0.000 0.000 3/26364 800.0 2.133 2.133 2.133 -0.000 0.000 0.000 3/26364 810.0 2.107 2.107 2.107 -0.000 0.000 0.000 3/26364 820.0 2.082 2.082 2.082 -0.000 0.000 0.000 3/26364 830.0 2.058 2.058 2.058 -0.000 0.000 0.000 3/26364 840.0 2.034 2.034 2.034 -0.000 0.000 0.000 3/26364 850.0 2.011 2.011 2.011 -0.000 0.000 0.000 3/26364 860.0 1.988 1.988 1.988 -0.000 0.000 0.000 3/26364 870.0 1.966 1.966 1.966 -0.000 0.000 0.000 3/26364 880.0 1.944 1.944 1.944 -0.000 0.000 0.000 3/26364 890.0 1.923 1.923 1.923 -0.000 0.000 0.000 3/26364 900.0 1.902 1.902 1.902 -0.000 0.000 0.000 3/26364 910.0 1.882 1.882 1.882 -0.000 0.000 0.000 3/26364 920.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/26364 930.0 1.842 1.842 1.842 -0.000 0.000 0.000 3/26364 940.0 1.823 1.823 1.823 -0.000 0.000 0.000 3/26364 950.0 1.804 1.804 1.804 -0.000 0.000 0.000 3/26364 960.0 1.786 1.786 1.786 -0.000 0.000 0.000 3/26364 970.0 1.768 1.768 1.768 -0.000 0.000 0.000 3/26364 980.0 1.750 1.750 1.750 -0.000 0.000 0.000 3/26364 990.0 1.733 1.733 1.733 -0.000 0.000 0.000 3/26364 1000.0 1.716 1.716 1.716 -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 2026-01-07 20:40:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|