----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:03:19]------------------------- 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 3.244073510000000 3.244073510000000 b 3.244073510000000 0.000000000000000 3.244073510000000 c 3.244073510000000 3.244073510000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.488147020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.488147020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.488147020000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 *2 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 3 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 3 4 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 6 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 3 7 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 9 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 3 10 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 12 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 3 *13 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 4 14 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 4 15 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 4 16 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.976294040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.976294040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.976294040000001 Atomic positions (fractional): *1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 *9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 2 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 2 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 2 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 2 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 2 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 2 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 2 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 2 17 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 3 18 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 3 19 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 3 20 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 3 21 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 3 22 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 3 23 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 3 24 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 3 25 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 33 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 2 34 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 2 35 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 2 36 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 2 37 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 2 38 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 2 39 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 2 40 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 2 41 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 3 42 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 3 43 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 3 44 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 3 45 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 3 46 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 3 47 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 3 48 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 3 49 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 50 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 51 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 52 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 53 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 54 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 55 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 56 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 2 58 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 2 59 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 2 60 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 2 61 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 2 62 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 2 63 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 2 64 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 2 65 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 3 66 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 3 67 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 3 68 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 3 69 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 3 70 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 3 71 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 3 72 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 3 73 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 74 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 75 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 76 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 77 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 78 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 79 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 80 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 2 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 2 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 2 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 2 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 3 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 3 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 3 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 3 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 3 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 3 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 3 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 3 *97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 4 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 4 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 4 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 4 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 4 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 4 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 4 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 4 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 4 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 4 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 4 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 4 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 4 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 4 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 4 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 4 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 4 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 4 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 4 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 4 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 4 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 4 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 4 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 4 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 4 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 4 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 4 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 4 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 4 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 4 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 4 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1231921 0.0000000 0.0000000 0.0000000 10.1231921 0.0000000 0.0000000 0.0000000 10.1231921 -------------------------- Born effective charges -------------------------- 1 Li 1.4320227 0.0000000 0.0000000 0.0000000 1.4320227 0.0000000 0.0000000 0.0000000 1.4320227 2 Li 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 3 Li 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 4 Sb -2.8123023 0.0000000 0.0000000 0.0000000 -2.8123023 0.0000000 0.0000000 0.0000000 -2.8123023 ---------------------------------------------------------------------------- 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: 3504/3504 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 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3504/3504 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:03:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:03:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 3.244073510000000 3.244073510000000 b 3.244073510000000 0.000000000000000 3.244073510000000 c 3.244073510000000 3.244073510000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.976294040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.976294040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.976294040000001 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 17 18 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 17 19 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 17 20 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 17 21 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 17 22 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 17 23 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 17 24 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 17 25 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 33 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 9 34 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 9 35 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 9 36 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 9 37 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 9 38 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 9 39 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 9 40 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 9 41 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 17 42 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 17 43 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 17 44 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 17 45 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 17 46 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 17 47 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 17 48 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 17 49 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 50 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 51 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 52 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 53 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 54 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 55 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 56 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 9 65 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 17 66 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 17 67 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 17 68 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 17 69 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 17 70 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 17 71 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 17 72 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 17 73 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 74 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 75 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 76 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 77 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 78 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 79 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 80 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 9 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 9 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 9 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 9 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 9 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 9 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 9 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 9 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 17 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 17 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 17 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 17 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 17 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 17 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 17 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 17 97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1231921 0.0000000 0.0000000 0.0000000 10.1231921 0.0000000 0.0000000 0.0000000 10.1231921 -------------------------- Born effective charges -------------------------- 1 Li 1.4320227 0.0000000 0.0000000 0.0000000 1.4320227 0.0000000 0.0000000 0.0000000 1.4320227 2 Li 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 3 Li 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 4 Sb -2.8123023 0.0000000 0.0000000 0.0000000 -2.8123023 0.0000000 0.0000000 0.0000000 -2.8123023 ---------------------------------------------------------------------------- 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[ 9, 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 (xzz) -0.00000000 (xzz) -0.00000000 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:03:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:03:28]------------------------- 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 3.244073510000000 3.244073510000000 b 3.244073510000000 0.000000000000000 3.244073510000000 c 3.244073510000000 3.244073510000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 3 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 4 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.976294040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.976294040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.976294040000001 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 9 10 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 9 11 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 9 12 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 9 13 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 9 14 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 9 15 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 9 16 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 9 17 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 17 18 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 17 19 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 17 20 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 17 21 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 17 22 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 17 23 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 17 24 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 17 25 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 33 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 9 34 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 9 35 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 9 36 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 9 37 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 9 38 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 9 39 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 9 40 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 9 41 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 17 42 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 17 43 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 17 44 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 17 45 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 17 46 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 17 47 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 17 48 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 17 49 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 50 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 51 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 52 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 53 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 54 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 55 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 56 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 57 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 9 58 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 9 59 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 9 60 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 9 61 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 9 62 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 9 63 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 9 64 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 9 65 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 17 66 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 17 67 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 17 68 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 17 69 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 17 70 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 17 71 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 17 72 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 17 73 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 74 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 75 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 76 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 77 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 78 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 79 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 80 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 81 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 9 82 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 9 83 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 9 84 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 9 85 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 9 86 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 9 87 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 9 88 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 9 89 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 17 90 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 17 91 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 17 92 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 17 93 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 17 94 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 17 95 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 17 96 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 17 97 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 97 98 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 97 99 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 97 100 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 97 102 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 97 103 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 97 104 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 97 105 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 97 106 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 97 107 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 97 108 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 97 109 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 97 110 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 97 111 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 97 112 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 97 113 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 97 114 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 97 115 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 97 116 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 97 117 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 97 118 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 97 119 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 97 120 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 97 121 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 97 122 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 97 123 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 97 124 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 97 126 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 97 127 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 97 128 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.1231921 0.0000000 0.0000000 0.0000000 10.1231921 0.0000000 0.0000000 0.0000000 10.1231921 -------------------------- Born effective charges -------------------------- 1 Li 1.4320227 0.0000000 0.0000000 0.0000000 1.4320227 0.0000000 0.0000000 0.0000000 1.4320227 2 Li 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 3 Li 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 0.0000000 0.0000000 0.0000000 0.6901398 4 Sb -2.8123023 0.0000000 0.0000000 0.0000000 -2.8123023 0.0000000 0.0000000 0.0000000 -2.8123023 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzz) -0.00000000 (xzz) -0.00000000 (xzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.02, Number of G-points: 307, Lambda: 0.34 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 1.46e-03 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 5.404 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.328 ( 0.000 0.000 0.000) 0.000 10.328 ( 0.000 0.000 0.000) 0.000 10.328 ( 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 1.46e-03 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -13.873 13.873 13.873) 24.028 0.512 ( -13.873 13.873 13.873) 24.028 1.071 ( -29.079 29.079 29.079) 50.366 5.350 ( 2.894 -2.894 -2.894) 5.012 5.350 ( 2.894 -2.894 -2.894) 5.012 7.558 ( 8.018 -8.018 -8.018) 13.887 10.172 ( 1.365 -1.365 -1.365) 2.364 10.172 ( 1.365 -1.365 -1.365) 2.364 10.287 ( -1.276 1.276 1.276) 2.210 10.391 ( -3.104 3.104 3.104) 5.377 10.391 ( -3.104 3.104 3.104) 5.377 10.395 ( -2.663 2.663 2.663) 4.612 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -11.862 11.862 11.862) 20.546 0.972 ( -11.862 11.862 11.862) 20.546 2.028 ( -24.110 24.110 24.110) 41.759 5.213 ( 4.537 -4.537 -4.537) 7.859 5.213 ( 4.537 -4.537 -4.537) 7.859 7.186 ( 11.942 -11.942 -11.942) 20.684 10.121 ( 1.460 -1.460 -1.460) 2.529 10.121 ( 1.460 -1.460 -1.460) 2.529 10.169 ( 5.377 -5.377 -5.377) 9.312 10.531 ( -4.623 4.623 4.623) 8.008 10.531 ( -4.623 4.623 4.623) 8.008 10.716 ( -12.750 12.750 12.750) 22.084 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -9.500 9.500 9.500) 16.455 1.352 ( -9.500 9.500 9.500) 16.455 2.745 ( -15.780 15.780 15.780) 27.332 5.048 ( 4.500 -4.500 -4.500) 7.794 5.048 ( 4.500 -4.500 -4.500) 7.794 6.777 ( 10.192 -10.192 -10.192) 17.653 9.960 ( 5.883 -5.883 -5.883) 10.189 10.070 ( 1.404 -1.404 -1.404) 2.432 10.070 ( 1.404 -1.404 -1.404) 2.432 10.712 ( -5.453 5.453 5.453) 9.444 10.712 ( -5.453 5.453 5.453) 9.444 11.241 ( -16.211 16.211 16.211) 28.079 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -7.356 7.356 7.356) 12.741 1.651 ( -7.356 7.356 7.356) 12.741 3.151 ( -7.613 7.613 7.613) 13.187 4.907 ( 3.321 -3.321 -3.321) 5.752 4.907 ( 3.321 -3.321 -3.321) 5.752 6.491 ( 6.051 -6.051 -6.051) 10.480 9.784 ( 3.621 -3.621 -3.621) 6.272 10.021 ( 1.352 -1.352 -1.352) 2.343 10.021 ( 1.352 -1.352 -1.352) 2.343 10.909 ( -5.465 5.465 5.465) 9.466 10.909 ( -5.465 5.465 5.465) 9.466 11.824 ( -15.888 15.888 15.888) 27.518 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -5.019 5.019 5.019) 8.692 1.873 ( -5.019 5.019 5.019) 8.692 3.344 ( -3.927 3.927 3.927) 6.802 4.815 ( 1.836 -1.836 -1.836) 3.180 4.815 ( 1.836 -1.836 -1.836) 3.180 6.316 ( 4.149 -4.149 -4.149) 7.187 9.714 ( 0.474 -0.474 -0.474) 0.821 9.975 ( 1.137 -1.137 -1.137) 1.969 9.975 ( 1.137 -1.137 -1.137) 1.969 11.086 ( -4.230 4.230 4.230) 7.327 11.086 ( -4.230 4.230 4.230) 7.327 12.323 ( -11.536 11.536 11.536) 19.980 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -1.839 1.839 1.839) 3.185 1.998 ( -1.839 1.839 1.839) 3.185 3.447 ( -1.669 1.669 1.669) 2.890 4.774 ( 0.554 -0.554 -0.554) 0.959 4.774 ( 0.554 -0.554 -0.554) 0.959 6.200 ( 1.947 -1.947 -1.947) 3.372 9.721 ( -0.402 0.402 0.402) 0.697 9.945 ( 0.470 -0.470 -0.470) 0.814 9.945 ( 0.470 -0.470 -0.470) 0.814 11.193 ( -1.616 1.616 1.616) 2.799 11.193 ( -1.616 1.616 1.616) 2.799 12.609 ( -4.202 4.202 4.202) 7.279 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 0.000 34.678) 34.678 0.856 ( -0.000 0.000 34.678) 34.678 0.873 ( -0.000 0.000 35.694) 35.694 5.296 ( 0.000 -0.000 -8.723) 8.723 5.296 ( 0.000 -0.000 -8.723) 8.723 7.675 ( 0.000 -0.000 -2.807) 2.807 10.142 ( 0.000 -0.000 -4.201) 4.201 10.142 ( 0.000 -0.000 -4.201) 4.201 10.167 ( 0.000 -0.000 -3.097) 3.097 10.410 ( -0.000 0.000 5.733) 5.733 10.410 ( -0.000 0.000 5.733) 5.733 10.486 ( -0.000 0.000 6.493) 6.493 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.303 -6.303 29.048) 30.385 1.267 ( -1.222 1.222 30.770) 30.819 1.772 ( -22.693 22.693 27.733) 42.415 5.150 ( 1.873 -1.873 -11.512) 11.812 5.213 ( -1.869 1.869 -9.378) 9.743 7.410 ( 15.207 -15.207 -5.325) 22.155 10.093 ( 1.855 -1.855 -4.893) 5.552 10.098 ( -0.759 0.759 -4.739) 4.859 10.172 ( -2.749 2.749 -6.321) 7.421 10.502 ( -1.540 1.540 6.601) 6.951 10.510 ( -3.769 3.769 6.561) 8.453 10.638 ( -5.232 5.232 12.319) 14.370 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -1.241 1.241 19.569) 19.648 1.624 ( -0.514 0.514 25.424) 25.434 2.530 ( -18.041 18.041 16.827) 30.563 4.956 ( 2.169 -2.169 -12.121) 12.503 5.162 ( -0.120 0.120 -3.223) 3.227 6.945 ( 15.319 -15.319 -8.400) 23.236 9.967 ( 2.740 -2.740 -7.281) 8.248 10.060 ( -0.851 0.851 -5.050) 5.192 10.083 ( 3.076 -3.076 -4.148) 6.011 10.640 ( -3.356 3.356 6.849) 8.333 10.721 ( -5.278 5.278 7.850) 10.832 11.036 ( -14.432 14.432 13.715) 24.589 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -4.385 4.385 12.899) 14.312 1.888 ( 0.611 -0.611 19.242) 19.261 3.008 ( -11.165 11.165 6.090) 16.923 4.785 ( 0.729 -0.729 -9.929) 9.982 5.131 ( 4.013 -4.013 4.902) 7.500 6.550 ( 8.599 -8.599 -9.073) 15.172 9.809 ( 2.956 -2.956 -6.182) 7.463 9.977 ( 1.549 -1.549 -4.269) 4.798 10.014 ( -0.540 0.540 -5.570) 5.622 10.819 ( -4.785 4.785 6.723) 9.539 10.926 ( -4.059 4.059 7.825) 9.704 11.583 ( -17.583 17.583 11.979) 27.602 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -5.485 5.485 9.201) 12.034 2.046 ( 1.654 -1.654 11.537) 11.772 3.251 ( -6.801 6.801 1.451) 9.727 4.702 ( -1.276 1.276 -4.816) 5.143 5.070 ( 7.827 -7.827 8.275) 13.820 6.311 ( 3.139 -3.139 -9.231) 10.243 9.714 ( 0.434 -0.434 -2.577) 2.649 9.906 ( -0.270 0.270 -5.332) 5.346 9.956 ( -0.524 0.524 -6.094) 6.139 11.012 ( -4.762 4.762 5.876) 8.937 11.092 ( -3.062 3.062 5.509) 7.007 12.101 ( -15.707 15.707 6.876) 23.253 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -4.469 4.469 7.727) 9.982 2.077 ( 2.688 -2.688 2.234) 4.409 3.395 ( -4.155 4.155 0.599) 5.907 4.729 ( -2.182 2.182 1.915) 3.632 4.965 ( 8.440 -8.440 7.079) 13.877 6.160 ( 0.407 -0.407 -8.749) 8.768 9.715 ( -1.057 1.057 0.144) 1.502 9.863 ( -1.864 1.864 -6.087) 6.633 9.901 ( -1.155 1.155 -6.249) 6.459 11.166 ( -2.848 2.848 4.130) 5.768 11.191 ( -1.542 1.542 1.565) 2.684 12.452 ( -10.187 10.187 -0.685) 14.422 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 3.536 -3.536 -6.702) 8.363 2.082 ( -0.822 0.822 7.961) 8.046 3.441 ( -0.233 0.233 -2.176) 2.201 4.831 ( -1.264 1.264 7.560) 7.768 4.851 ( 6.637 -6.637 4.620) 10.461 6.111 ( -3.706 3.706 -5.404) 7.529 9.733 ( 0.448 -0.448 0.641) 0.902 9.857 ( -3.942 3.942 -6.056) 8.231 9.869 ( -2.333 2.333 -6.061) 6.901 11.194 ( 0.710 -0.710 -2.827) 3.000 11.232 ( 0.464 -0.464 2.120) 2.219 12.549 ( -2.420 2.420 -8.438) 9.106 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 3.935 -3.935 -13.185) 14.312 2.139 ( 4.855 -4.855 9.516) 11.734 3.362 ( 2.613 -2.613 -5.470) 6.601 4.779 ( 3.075 -3.075 3.275) 5.444 4.951 ( 0.400 -0.400 10.429) 10.445 6.198 ( -6.760 6.760 -2.158) 9.801 9.717 ( 0.525 -0.525 0.050) 0.745 9.868 ( -3.538 3.538 -5.828) 7.681 9.903 ( -4.725 4.725 -3.990) 7.783 11.095 ( 2.998 -2.998 -5.990) 7.338 11.195 ( 4.023 -4.023 0.850) 5.753 12.370 ( 5.829 -5.829 -14.327) 16.529 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 4.075 -4.075 -16.676) 17.644 2.077 ( 10.945 -10.945 11.702) 19.405 3.199 ( 4.769 -4.769 -8.091) 10.534 4.792 ( -0.982 0.982 3.022) 3.326 5.056 ( 1.153 -1.153 10.461) 10.588 6.359 ( -8.159 8.159 -0.233) 11.542 9.744 ( -2.379 2.379 1.715) 3.777 9.896 ( -4.350 4.350 -5.334) 8.142 9.978 ( -4.360 4.360 -1.823) 6.429 10.927 ( 4.536 -4.536 -6.555) 9.171 11.072 ( 6.793 -6.793 0.604) 9.625 11.958 ( 12.474 -12.474 -17.151) 24.604 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 4.810 -4.810 -17.535) 18.808 1.901 ( 16.350 -16.350 13.390) 26.719 2.896 ( 11.499 -11.499 -12.646) 20.600 4.887 ( -4.439 4.439 1.778) 6.525 5.149 ( 0.289 -0.289 8.219) 8.229 6.611 ( -11.717 11.717 4.117) 17.074 9.867 ( -5.410 5.410 2.114) 7.937 9.949 ( -4.715 4.715 -3.902) 7.726 10.066 ( -3.545 3.545 1.196) 5.155 10.743 ( 5.210 -5.210 -4.283) 8.522 10.898 ( 8.343 -8.343 0.608) 11.815 11.413 ( 15.622 -15.622 -16.583) 27.624 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 7.007 -7.007 -14.682) 17.713 1.619 ( 20.771 -20.771 13.030) 32.135 2.330 ( 21.588 -21.588 -15.817) 34.384 5.037 ( -6.977 6.977 0.212) 9.869 5.239 ( -1.516 1.516 4.484) 4.969 7.002 ( -14.700 14.700 6.789) 21.870 10.006 ( -5.285 5.285 -1.315) 7.589 10.026 ( -4.533 4.533 -1.662) 6.623 10.186 ( -3.442 3.442 4.823) 6.853 10.589 ( 5.486 -5.486 -0.146) 7.760 10.700 ( 8.542 -8.542 0.202) 12.082 10.871 ( 14.459 -14.459 -12.805) 24.127 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 9.993 -9.993 -0.000) 14.132 1.196 ( 23.504 -23.504 -0.000) 33.239 1.580 ( 29.862 -29.862 -0.000) 42.232 5.208 ( -7.079 7.079 0.000) 10.012 5.318 ( -2.668 2.668 0.000) 3.773 7.390 ( -12.712 12.712 0.000) 17.977 10.097 ( -3.743 3.743 0.000) 5.293 10.116 ( -3.560 3.560 0.000) 5.035 10.299 ( -1.853 1.853 0.000) 2.620 10.478 ( 4.988 -4.988 -0.000) 7.055 10.479 ( 9.272 -9.272 -0.000) 13.112 10.511 ( 7.110 -7.110 -0.000) 10.055 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -0.000 0.000 27.594) 27.594 1.606 ( -0.000 0.000 27.594) 27.594 1.668 ( -0.000 0.000 30.913) 30.913 5.026 ( 0.000 -0.000 -12.888) 12.888 5.026 ( 0.000 -0.000 -12.888) 12.888 7.569 ( 0.000 -0.000 -6.237) 6.237 10.016 ( 0.000 -0.000 -6.427) 6.427 10.016 ( 0.000 -0.000 -6.427) 6.427 10.062 ( 0.000 -0.000 -5.615) 5.615 10.576 ( -0.000 0.000 8.032) 8.032 10.576 ( -0.000 0.000 8.032) 8.032 10.704 ( -0.000 0.000 11.588) 11.588 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 11.027 -11.027 27.167) 31.324 1.900 ( -0.047 0.047 21.297) 21.297 2.327 ( -15.729 15.729 18.267) 28.783 4.859 ( 1.460 -1.460 -11.574) 11.757 4.969 ( -6.769 6.769 -9.747) 13.661 7.267 ( 16.050 -16.050 -7.109) 23.785 9.950 ( 2.202 -2.202 -7.043) 7.701 9.950 ( -1.312 1.312 -7.577) 7.800 10.015 ( -3.428 3.428 -7.041) 8.549 10.684 ( -2.615 2.615 7.682) 8.526 10.686 ( -1.049 1.049 8.547) 8.674 10.949 ( -7.247 7.247 13.792) 17.183 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 6.927 -6.927 23.686) 25.632 2.102 ( 0.517 -0.517 13.461) 13.481 2.791 ( -11.914 11.914 5.124) 17.611 4.708 ( 1.312 -1.312 -7.063) 7.303 5.093 ( -8.341 8.341 -2.078) 11.977 6.767 ( 17.098 -17.098 -7.029) 25.181 9.796 ( 3.043 -3.043 -7.093) 8.296 9.892 ( -1.827 1.827 -8.716) 9.091 9.971 ( 0.712 -0.712 -5.121) 5.219 10.829 ( -2.433 2.433 8.501) 9.171 10.871 ( -5.921 5.921 4.338) 9.430 11.351 ( -12.761 12.761 12.649) 22.039 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 3.740 -3.740 20.027) 20.714 2.189 ( 1.511 -1.511 4.959) 5.400 3.056 ( -9.570 9.570 -1.098) 13.578 4.652 ( -0.409 0.409 -0.135) 0.594 5.240 ( -2.082 2.082 3.181) 4.334 6.344 ( 10.603 -10.603 -8.136) 17.060 9.668 ( 0.799 -0.799 -5.787) 5.896 9.828 ( -1.894 1.894 -9.442) 9.815 9.888 ( 1.915 -1.915 -2.868) 3.945 10.996 ( -3.408 3.408 7.495) 8.911 11.033 ( -5.152 5.152 0.344) 7.295 11.805 ( -14.538 14.538 7.125) 21.760 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 1.287 -1.287 16.768) 16.867 2.147 ( 2.969 -2.969 -2.913) 5.111 3.251 ( -7.919 7.919 -1.080) 11.251 4.725 ( -2.286 2.286 6.647) 7.391 5.243 ( 5.685 -5.685 5.384) 9.676 6.066 ( 3.682 -3.682 -10.716) 11.913 9.628 ( -2.605 2.605 -5.018) 6.225 9.763 ( -2.162 2.162 -9.457) 9.939 9.822 ( 1.705 -1.705 -0.885) 2.568 11.117 ( -3.918 3.918 -4.410) 7.081 11.154 ( -3.029 3.029 5.521) 6.988 12.167 ( -11.859 11.859 -0.168) 16.771 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 4.608 -4.608 -8.575) 10.770 2.193 ( 0.308 -0.308 13.888) 13.895 3.375 ( -3.430 3.430 -2.362) 5.395 4.893 ( -2.604 2.604 10.531) 11.156 5.134 ( 9.056 -9.056 7.250) 14.717 5.923 ( -2.807 2.807 -10.579) 11.300 9.653 ( -4.729 4.729 -6.249) 9.153 9.713 ( -2.889 2.889 -8.792) 9.695 9.782 ( 1.861 -1.861 0.947) 2.797 11.113 ( -2.488 2.488 -9.032) 9.693 11.257 ( -1.118 1.118 3.268) 3.630 12.343 ( -6.142 6.142 -6.547) 10.877 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 5.913 -5.913 -11.372) 14.116 2.326 ( 1.445 -1.445 11.448) 11.629 3.345 ( 1.441 -1.441 -5.750) 6.100 5.013 ( 8.985 -8.985 9.335) 15.767 5.070 ( -1.188 1.188 10.902) 11.031 5.954 ( -8.400 8.400 -7.629) 14.118 9.682 ( -3.916 3.916 -7.426) 9.264 9.695 ( -3.851 3.851 -7.632) 9.376 9.770 ( -0.094 0.094 2.442) 2.446 11.029 ( -0.903 0.903 -11.345) 11.416 11.280 ( 1.689 -1.689 1.674) 2.917 12.299 ( 1.390 -1.390 -10.264) 10.450 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 6.622 -6.622 -11.294) 14.672 2.383 ( 4.455 -4.455 9.538) 11.431 3.207 ( 3.470 -3.470 -6.670) 8.281 4.939 ( 6.625 -6.625 9.204) 13.134 5.194 ( 0.615 -0.615 8.595) 8.639 6.105 ( -10.304 10.304 -5.214) 15.476 9.684 ( -2.940 2.940 -3.856) 5.670 9.716 ( -4.716 4.716 -5.826) 8.855 9.845 ( -3.798 3.798 1.261) 5.518 10.904 ( 0.598 -0.598 -9.556) 9.593 11.220 ( 4.568 -4.568 1.008) 6.538 12.044 ( 9.217 -9.217 -10.802) 16.929 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 7.070 -7.070 -8.090) 12.861 2.332 ( 8.662 -8.662 7.512) 14.369 3.011 ( 7.598 -7.598 -5.905) 12.260 4.907 ( 2.911 -2.911 4.313) 5.962 5.247 ( 1.322 -1.322 4.619) 4.983 6.331 ( -12.564 12.564 -1.266) 17.813 9.750 ( -5.020 5.020 -1.199) 7.199 9.783 ( -5.328 5.328 -3.064) 8.134 9.965 ( -4.870 4.870 1.256) 7.001 10.790 ( 1.997 -1.997 -4.212) 5.071 11.092 ( 6.996 -6.996 0.622) 9.914 11.633 ( 15.288 -15.288 -7.941) 23.032 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 7.617 -7.617 -0.000) 10.772 2.120 ( 14.166 -14.166 -0.000) 20.034 2.689 ( 15.844 -15.844 -0.000) 22.407 4.922 ( -2.585 2.585 0.000) 3.656 5.252 ( 0.341 -0.341 -0.000) 0.482 6.667 ( -15.505 15.505 0.000) 21.927 9.872 ( -5.456 5.456 0.000) 7.716 9.894 ( -5.417 5.417 0.000) 7.660 10.098 ( -5.340 5.340 0.000) 7.553 10.704 ( 3.616 -3.616 -0.000) 5.113 10.909 ( 8.554 -8.554 -0.000) 12.097 11.179 ( 17.606 -17.606 -0.000) 24.899 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -0.000 0.000 13.483) 13.483 2.108 ( -0.000 0.000 13.483) 13.483 2.321 ( -0.000 0.000 23.865) 23.865 4.756 ( 0.000 -0.000 -8.233) 8.233 4.756 ( 0.000 -0.000 -8.233) 8.233 7.375 ( 0.000 -0.000 -10.064) 10.064 9.838 ( 0.000 -0.000 -8.535) 8.535 9.838 ( 0.000 -0.000 -8.535) 8.535 9.909 ( 0.000 -0.000 -7.006) 7.006 10.777 ( -0.000 0.000 8.661) 8.661 10.777 ( -0.000 0.000 8.661) 8.661 11.017 ( -0.000 0.000 14.349) 14.349 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 4.983 -4.983 13.709) 15.415 2.215 ( -0.052 0.052 4.365) 4.365 2.638 ( -5.308 5.308 9.799) 12.343 4.679 ( 0.843 -0.843 -2.295) 2.586 4.815 ( -9.606 9.606 -2.392) 13.794 7.068 ( 13.693 -13.693 -9.643) 21.633 9.746 ( -1.144 1.144 -9.368) 9.506 9.766 ( 0.562 -0.562 -8.283) 8.321 9.840 ( -3.349 3.349 -7.469) 8.845 10.857 ( 0.363 -0.363 6.631) 6.650 10.890 ( -1.017 1.017 8.326) 8.449 11.282 ( -6.915 6.915 13.991) 17.070 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 0.164 -0.164 -3.451) 3.459 2.227 ( 4.080 -4.080 15.899) 16.914 2.820 ( -6.771 6.771 -0.243) 9.579 4.676 ( 0.178 -0.178 4.351) 4.358 5.066 ( -10.819 10.819 -0.556) 15.311 6.601 ( 15.918 -15.918 -7.018) 23.579 9.636 ( 2.121 -2.121 -6.255) 6.937 9.667 ( -1.725 1.725 -9.868) 10.165 9.847 ( -2.810 2.810 -5.174) 6.525 10.917 ( -1.884 1.884 -0.342) 2.686 11.021 ( -2.050 2.050 7.302) 7.857 11.630 ( -9.295 9.295 10.758) 16.986 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 1.187 -1.187 -8.322) 8.490 2.329 ( 4.333 -4.333 17.830) 18.854 3.001 ( -10.131 10.131 -2.602) 14.562 4.776 ( -1.617 1.617 9.232) 9.511 5.245 ( -5.589 5.589 -2.908) 8.422 6.182 ( 13.043 -13.043 -5.124) 19.144 9.541 ( 0.277 -0.277 -4.698) 4.714 9.596 ( -2.077 2.077 -9.598) 10.037 9.852 ( -0.343 0.343 -0.008) 0.486 10.924 ( -3.362 3.362 -9.251) 10.401 11.153 ( -2.510 2.510 5.444) 6.499 11.945 ( -8.862 8.862 5.093) 13.529 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 3.075 -3.075 -10.024) 10.927 2.436 ( 4.089 -4.089 16.804) 17.772 3.205 ( -8.455 8.455 -2.956) 12.317 4.955 ( -2.954 2.954 10.796) 11.576 5.286 ( -1.574 1.574 -2.215) 3.140 5.867 ( 8.426 -8.426 -4.600) 12.774 9.507 ( -1.787 1.787 -4.446) 5.113 9.543 ( -2.579 2.579 -8.398) 9.156 9.863 ( 1.805 -1.805 4.316) 5.014 10.862 ( -4.602 4.602 -16.385) 17.630 11.259 ( -1.909 1.909 3.231) 4.211 12.153 ( -6.024 6.024 -0.204) 8.522 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 5.282 -5.282 -9.000) 11.696 2.525 ( 3.538 -3.538 12.899) 13.836 3.279 ( -1.822 1.822 -5.446) 6.025 5.145 ( -2.630 2.630 9.031) 9.768 5.306 ( 2.590 -2.590 6.841) 7.760 5.695 ( -1.063 1.063 -7.902) 8.044 9.512 ( -3.039 3.039 -4.640) 6.325 9.524 ( -3.307 3.307 -6.353) 7.889 9.861 ( 3.210 -3.210 5.481) 7.116 10.775 ( -5.447 5.447 -17.354) 18.987 11.314 ( -0.306 0.306 1.494) 1.556 12.220 ( -1.213 1.213 -3.176) 3.610 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 7.034 -7.034 -5.627) 11.429 2.561 ( 3.432 -3.432 6.686) 8.262 3.203 ( 1.876 -1.876 -4.676) 5.376 5.261 ( 9.754 -9.754 9.279) 16.625 5.274 ( -0.949 0.949 4.977) 5.155 5.765 ( -11.616 11.616 -7.159) 17.920 9.541 ( -3.688 3.688 -3.533) 6.300 9.553 ( -4.144 4.144 -3.498) 6.824 9.857 ( 1.329 -1.329 3.703) 4.153 10.729 ( -4.662 4.662 -10.145) 12.099 11.307 ( 1.951 -1.951 0.573) 2.818 12.135 ( 5.073 -5.073 -3.290) 7.893 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 7.759 -7.759 -0.000) 10.973 2.514 ( 4.103 -4.103 -0.000) 5.803 3.110 ( 3.767 -3.767 -0.000) 5.327 5.087 ( 8.745 -8.745 -0.000) 12.367 5.304 ( 0.794 -0.794 -0.000) 1.123 6.019 ( -12.559 12.559 0.000) 17.761 9.618 ( -4.787 4.787 0.000) 6.770 9.640 ( -4.944 4.944 0.000) 6.992 9.890 ( -2.217 2.217 0.000) 3.135 10.753 ( -2.017 2.017 0.000) 2.852 11.233 ( 4.548 -4.548 -0.000) 6.432 11.914 ( 11.388 -11.388 -0.000) 16.104 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 0.000 -0.000 -4.395) 4.395 2.210 ( 0.000 -0.000 -4.395) 4.395 2.794 ( -0.000 0.000 16.026) 16.026 4.693 ( -0.000 0.000 2.955) 2.955 4.693 ( -0.000 0.000 2.955) 2.955 7.102 ( 0.000 -0.000 -12.566) 12.566 9.621 ( 0.000 -0.000 -9.420) 9.420 9.621 ( 0.000 -0.000 -9.420) 9.420 9.742 ( 0.000 -0.000 -6.844) 6.844 10.974 ( -0.000 0.000 7.633) 7.633 10.974 ( -0.000 0.000 7.633) 7.633 11.360 ( -0.000 0.000 14.078) 14.078 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( -0.555 0.555 -9.791) 9.822 2.210 ( -6.745 6.745 -6.824) 11.729 2.902 ( 4.175 -4.175 11.828) 13.219 4.750 ( 0.104 -0.104 6.958) 6.960 4.848 ( -7.452 7.452 4.126) 11.318 6.823 ( 10.176 -10.176 -10.495) 17.812 9.522 ( -0.880 0.880 -9.112) 9.197 9.568 ( -2.621 2.621 -8.044) 8.857 9.674 ( -2.234 2.234 -6.268) 7.019 10.990 ( 4.555 -4.555 4.518) 7.869 11.068 ( -0.881 0.881 6.477) 6.595 11.593 ( -5.423 5.423 11.800) 14.073 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -0.617 0.617 -11.181) 11.215 2.382 ( -11.601 11.601 -1.700) 16.494 2.924 ( 3.509 -3.509 8.842) 10.140 4.855 ( -1.029 1.029 8.853) 8.972 5.050 ( -6.698 6.698 -0.973) 9.523 6.442 ( 12.697 -12.697 -6.006) 18.934 9.447 ( -1.445 1.445 -8.118) 8.372 9.509 ( 0.727 -0.727 -4.263) 4.385 9.735 ( -7.233 7.233 -4.077) 11.012 10.872 ( 6.107 -6.107 -2.862) 9.098 11.165 ( -1.554 1.554 4.738) 5.223 11.851 ( -6.045 6.045 7.615) 11.449 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.570 -0.570 -9.332) 9.366 2.657 ( -5.895 5.895 8.628) 11.998 2.973 ( -3.395 3.395 0.880) 4.881 5.002 ( -2.638 2.638 8.178) 8.989 5.132 ( -4.196 4.196 -5.372) 8.005 6.104 ( 11.769 -11.769 -1.701) 16.731 9.401 ( -1.929 1.929 -6.206) 6.779 9.455 ( 0.351 -0.351 -2.394) 2.445 9.891 ( -5.915 5.915 3.131) 8.931 10.648 ( 4.692 -4.692 -12.203) 13.890 11.249 ( -1.747 1.747 2.695) 3.656 12.046 ( -4.914 4.914 3.172) 7.639 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 2.885 -2.885 -5.267) 6.663 2.780 ( 5.054 -5.054 10.856) 12.997 3.104 ( -8.064 8.064 -5.178) 12.525 5.156 ( -3.376 3.376 4.920) 6.856 5.192 ( -6.909 6.909 -3.409) 10.349 5.837 ( 10.583 -10.583 0.431) 14.972 9.396 ( -2.522 2.522 -3.418) 4.939 9.436 ( -0.636 0.636 -1.460) 1.714 10.045 ( 2.393 -2.393 11.416) 11.907 10.423 ( -3.832 3.832 -18.493) 19.270 11.308 ( -1.284 1.284 0.991) 2.069 12.158 ( -2.806 2.806 0.297) 3.980 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 5.441 -5.441 -0.000) 7.695 2.713 ( 5.402 -5.402 -0.000) 7.640 3.183 ( -1.554 1.554 0.000) 2.197 5.260 ( -2.642 2.642 0.000) 3.736 5.409 ( -12.134 12.134 0.000) 17.160 5.586 ( 10.958 -10.958 -0.000) 15.498 9.444 ( -3.282 3.282 0.000) 4.642 9.455 ( -1.909 1.909 0.000) 2.700 9.976 ( 6.230 -6.230 -0.000) 8.811 10.493 ( -8.881 8.881 0.000) 12.560 11.331 ( -0.083 0.083 0.000) 0.117 12.186 ( 0.598 -0.598 -0.000) 0.846 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 0.000 -0.000 -12.049) 12.049 1.986 ( 0.000 -0.000 -12.049) 12.049 3.086 ( -0.000 0.000 8.823) 8.823 4.838 ( -0.000 0.000 7.518) 7.518 4.838 ( -0.000 0.000 7.518) 7.518 6.811 ( 0.000 -0.000 -11.100) 11.100 9.411 ( 0.000 -0.000 -7.788) 7.788 9.411 ( 0.000 -0.000 -7.788) 7.788 9.598 ( 0.000 -0.000 -5.006) 5.006 11.128 ( -0.000 0.000 5.220) 5.220 11.128 ( -0.000 0.000 5.220) 5.220 11.657 ( -0.000 0.000 10.382) 10.382 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -1.018 1.018 -10.333) 10.433 1.997 ( -11.704 11.704 -8.550) 18.630 3.130 ( 3.318 -3.318 6.751) 8.222 4.928 ( -0.598 0.598 6.550) 6.605 4.956 ( -2.717 2.717 3.989) 5.538 6.603 ( 7.271 -7.271 -7.245) 12.578 9.338 ( -0.697 0.697 -5.856) 5.939 9.406 ( -5.169 5.169 -5.150) 8.942 9.555 ( -1.501 1.501 -3.561) 4.146 11.070 ( 8.359 -8.359 2.219) 12.028 11.189 ( -0.659 0.659 3.527) 3.648 11.819 ( -4.047 4.047 6.839) 8.918 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -1.146 1.146 -5.768) 5.992 2.310 ( -18.653 18.653 -2.334) 26.482 3.105 ( 4.591 -4.591 4.538) 7.922 5.021 ( -1.885 1.885 4.077) 4.871 5.025 ( -1.649 1.649 -0.746) 2.448 6.336 ( 9.808 -9.808 -2.479) 14.091 9.307 ( -1.260 1.260 -3.221) 3.681 9.440 ( -0.416 0.416 -1.490) 1.601 9.666 ( -10.505 10.505 -1.571) 14.940 10.813 ( 12.949 -12.949 -1.583) 18.381 11.241 ( -1.147 1.147 1.626) 2.297 11.977 ( -4.210 4.210 2.799) 6.579 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 0.305 -0.305 -0.000) 0.432 2.743 ( -17.159 17.159 0.000) 24.266 3.006 ( 6.040 -6.040 -0.000) 8.541 5.056 ( -2.620 2.620 0.000) 3.705 5.107 ( -3.072 3.072 0.000) 4.345 6.087 ( 10.233 -10.233 -0.000) 14.472 9.324 ( -1.834 1.834 0.000) 2.594 9.428 ( 0.329 -0.329 -0.000) 0.466 9.952 ( -13.009 13.009 0.000) 18.397 10.467 ( 13.694 -13.694 -0.000) 19.366 11.281 ( -1.423 1.423 0.000) 2.013 12.085 ( -3.647 3.647 0.000) 5.157 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.000 -0.000 -6.115) 6.115 1.748 ( 0.000 -0.000 -6.115) 6.115 3.221 ( -0.000 0.000 2.761) 2.761 4.980 ( -0.000 0.000 3.504) 3.504 4.980 ( -0.000 0.000 3.504) 3.504 6.617 ( 0.000 -0.000 -4.520) 4.520 9.277 ( 0.000 -0.000 -3.097) 3.097 9.277 ( 0.000 -0.000 -3.097) 3.097 9.515 ( 0.000 -0.000 -1.839) 1.839 11.214 ( -0.000 0.000 1.855) 1.855 11.214 ( -0.000 0.000 1.855) 1.855 11.830 ( -0.000 0.000 3.833) 3.833 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -1.201 1.201 0.000) 1.699 1.885 ( -13.712 13.712 0.000) 19.391 3.211 ( 2.233 -2.233 -0.000) 3.158 5.007 ( -0.420 0.420 0.000) 0.594 5.012 ( -0.898 0.898 0.000) 1.269 6.512 ( 6.183 -6.183 -0.000) 8.743 9.266 ( -0.630 0.630 0.000) 0.891 9.343 ( -6.103 6.103 0.000) 8.630 9.512 ( -1.324 1.324 0.000) 1.872 11.096 ( 9.900 -9.900 -0.000) 14.001 11.231 ( -0.551 0.551 0.000) 0.779 11.902 ( -3.517 3.517 0.000) 4.973 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 -18.421 29.472) 34.756 1.776 ( -0.000 12.857 22.904) 26.266 2.212 ( -0.000 23.289 22.374) 32.296 4.992 ( 0.000 -2.646 -10.101) 10.442 5.144 ( 0.000 7.413 -10.333) 12.717 7.175 ( 0.000 -25.090 -6.892) 26.019 9.977 ( 0.000 -3.239 -6.273) 7.060 10.009 ( 0.000 -3.961 -5.309) 6.624 10.164 ( 0.000 2.941 -7.067) 7.654 10.620 ( -0.000 3.200 6.635) 7.366 10.637 ( -0.000 10.477 7.082) 12.646 10.842 ( -0.000 9.655 15.172) 17.983 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -6.130 -13.873 24.467) 28.787 2.079 ( 9.352 11.281 16.026) 21.715 2.728 ( -9.827 15.681 11.180) 21.621 4.857 ( 3.881 1.146 -7.102) 8.173 5.153 ( -1.619 6.883 -4.424) 8.341 6.748 ( 6.125 -22.385 -7.741) 24.465 9.855 ( 0.294 -4.317 -7.110) 8.323 9.910 ( -3.122 -4.408 -5.431) 7.660 10.065 ( 2.606 -2.091 -5.890) 6.771 10.734 ( -1.766 2.523 6.393) 7.096 10.868 ( -1.690 10.977 5.613) 12.445 11.237 ( -8.766 16.149 15.069) 23.764 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -9.156 -8.898 19.219) 23.074 2.226 ( 9.905 7.822 9.234) 15.638 3.056 ( -8.588 9.279 2.344) 12.859 4.771 ( 6.674 6.016 -3.415) 9.612 5.205 ( 1.775 0.772 3.467) 3.971 6.377 ( 2.856 -13.826 -8.597) 16.529 9.726 ( 0.056 -2.218 -6.244) 6.626 9.843 ( -4.799 -4.701 -4.818) 8.267 9.942 ( 1.184 -2.986 -5.571) 6.431 10.878 ( -5.970 1.597 5.821) 8.490 11.054 ( -0.762 8.466 3.891) 9.349 11.727 ( -13.150 16.527 10.445) 23.562 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -9.707 -4.576 14.955) 18.407 2.251 ( 9.713 4.325 2.554) 10.935 3.252 ( -7.393 6.330 0.274) 9.737 4.772 ( 6.145 8.784 1.733) 10.859 5.180 ( 7.885 -5.394 6.685) 11.660 6.138 ( -1.789 -7.364 -10.415) 12.880 9.673 ( -2.799 1.204 -4.498) 5.432 9.799 ( -5.024 -3.419 -4.273) 7.428 9.838 ( -0.633 -3.131 -5.206) 6.108 11.038 ( -7.911 0.376 4.551) 9.134 11.175 ( -0.215 6.155 0.675) 6.196 12.142 ( -13.436 11.679 3.344) 18.114 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -7.361 -1.836 10.246) 12.749 2.169 ( 9.829 1.843 -1.782) 10.157 3.383 ( -4.674 2.794 -0.810) 5.506 4.859 ( 4.300 7.365 5.160) 9.968 5.074 ( 10.610 -6.251 7.851) 14.604 5.996 ( -5.670 -2.889 -9.835) 11.715 9.697 ( -5.847 2.628 -4.945) 8.096 9.758 ( -3.270 -2.746 -5.663) 7.093 9.782 ( -2.297 -1.285 -1.789) 3.183 11.164 ( -6.536 -1.414 2.705) 7.213 11.216 ( 0.626 3.733 -3.385) 5.078 12.375 ( -10.297 4.157 -4.284) 11.902 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -0.000 -18.898 25.263) 31.549 2.194 ( -0.000 6.567 10.964) 12.780 2.602 ( -0.000 14.972 10.189) 18.110 4.792 ( 0.000 3.104 -5.360) 6.194 4.914 ( -0.000 11.385 -7.532) 13.651 7.013 ( 0.000 -25.046 -7.351) 26.102 9.802 ( 0.000 -2.843 -8.304) 8.778 9.872 ( 0.000 -3.048 -6.165) 6.877 9.982 ( 0.000 5.677 -8.295) 10.051 10.783 ( -0.000 0.334 6.976) 6.984 10.807 ( -0.000 6.141 6.783) 9.150 11.196 ( -0.000 12.834 14.515) 19.375 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -1.491 -15.844 23.406) 28.303 2.310 ( 5.017 5.876 2.877) 8.245 2.854 ( -5.812 11.111 0.165) 12.540 4.761 ( 8.422 7.204 -0.076) 11.083 5.074 ( -10.027 10.477 -1.957) 14.633 6.588 ( 7.268 -22.658 -6.332) 24.623 9.676 ( -1.120 -3.547 -7.910) 8.741 9.767 ( -1.007 -2.182 -6.392) 6.829 9.929 ( 1.234 0.870 -5.396) 5.603 10.877 ( -4.796 -1.042 5.134) 7.103 10.959 ( -1.242 7.953 2.254) 8.359 11.560 ( -5.064 15.085 12.013) 19.938 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -2.560 -11.891 20.239) 23.613 2.303 ( 7.167 4.669 -1.891) 8.760 3.042 ( -8.578 10.070 -2.640) 13.490 4.786 ( 7.368 8.623 4.600) 12.239 5.257 ( -5.194 4.527 0.109) 6.891 6.194 ( 6.514 -16.359 -6.537) 18.782 9.575 ( -2.321 -1.774 -6.493) 7.120 9.691 ( -2.611 -0.915 -7.225) 7.736 9.864 ( 2.059 -1.358 -0.986) 2.656 10.989 ( -8.794 -0.694 1.076) 8.887 11.063 ( -1.793 5.777 -1.267) 6.180 11.917 ( -7.429 13.028 6.078) 16.182 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 1.037 -4.665 7.360) 8.775 2.242 ( 6.015 0.263 4.348) 7.426 3.230 ( -8.292 7.673 -1.973) 11.469 4.890 ( 2.884 6.744 6.829) 10.022 5.302 ( 3.183 -0.430 2.977) 4.380 5.901 ( 1.703 -9.512 -8.220) 12.686 9.536 ( -4.950 0.232 -6.394) 8.089 9.635 ( -2.910 0.398 -6.968) 7.562 9.832 ( 2.499 -1.416 2.568) 3.853 11.047 ( -4.556 5.332 -10.497) 12.624 11.142 ( -7.124 -2.102 2.627) 7.879 12.164 ( -7.027 7.696 -0.290) 10.426 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 12.212 3.134 -7.077) 14.459 2.321 ( -1.265 -4.949 13.626) 14.552 3.320 ( -3.581 0.591 -4.568) 5.835 5.003 ( -1.571 -0.813 5.898) 6.158 5.286 ( 9.842 -0.482 9.569) 13.735 5.767 ( -6.130 1.014 -8.539) 10.560 9.533 ( -6.569 0.749 -6.910) 9.563 9.612 ( -3.331 2.222 -5.625) 6.904 9.822 ( 3.320 -0.971 3.703) 5.068 10.997 ( -2.077 5.949 -14.822) 16.106 11.217 ( -7.213 -4.640 1.639) 8.731 12.250 ( -3.903 0.773 -4.648) 6.118 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 17.265 5.593 -7.198) 19.524 2.422 ( -0.984 -4.962 10.132) 11.325 3.235 ( -0.776 -5.427 -7.023) 8.909 5.029 ( 0.753 -10.308 9.427) 13.989 5.288 ( 6.422 0.796 5.550) 8.525 5.865 ( -9.291 11.285 -4.593) 15.322 9.546 ( -6.671 1.080 -5.487) 8.705 9.631 ( -3.861 3.906 -4.900) 7.360 9.827 ( 2.161 0.626 3.795) 4.412 10.905 ( -0.636 5.034 -13.662) 14.574 11.233 ( -4.089 -6.361 0.575) 7.584 12.164 ( 1.715 -6.638 -6.170) 9.224 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 21.202 8.815 -4.650) 23.427 2.453 ( 1.370 -5.605 5.637) 8.066 3.089 ( -0.397 -7.774 -4.854) 9.173 4.988 ( 3.674 -11.270 9.865) 15.422 5.253 ( -0.380 -4.079 -2.282) 4.689 6.107 ( -7.282 17.216 -0.501) 18.700 9.600 ( -6.951 2.727 -2.361) 7.831 9.679 ( -3.980 4.900 -3.188) 7.073 9.884 ( -1.411 2.900 2.653) 4.176 10.824 ( 0.906 3.197 -7.430) 8.139 11.175 ( -0.352 -8.419 0.102) 8.427 11.916 ( 8.505 -13.205 -4.794) 16.422 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 24.030 12.338 0.000) 27.013 2.373 ( 6.187 -7.479 -0.000) 9.706 2.929 ( 4.268 -11.418 -0.000) 12.189 4.904 ( 1.658 -6.359 -0.000) 6.572 5.182 ( -4.855 -9.260 -0.000) 10.456 6.423 ( -6.699 21.882 0.000) 22.885 9.716 ( -7.455 4.072 0.000) 8.495 9.772 ( -4.778 5.180 0.000) 7.047 9.977 ( -4.333 3.982 0.000) 5.885 10.783 ( 2.990 0.519 0.000) 3.034 11.045 ( 3.016 -10.719 -0.000) 11.135 11.565 ( 13.950 -16.862 -0.000) 21.885 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -0.000 -4.216 8.298) 9.308 2.267 ( -0.000 4.506 -4.242) 6.189 2.754 ( -0.000 1.045 6.323) 6.409 4.779 ( -0.000 7.009 4.040) 8.090 4.827 ( -0.000 9.678 0.073) 9.679 6.818 ( 0.000 -20.491 -8.920) 22.348 9.595 ( 0.000 -2.080 -8.895) 9.135 9.724 ( 0.000 -1.553 -6.085) 6.280 9.777 ( -0.000 9.142 -8.759) 12.660 10.942 ( -0.000 -2.697 6.203) 6.764 10.945 ( -0.000 0.073 4.668) 4.668 11.520 ( -0.000 11.573 12.589) 17.100 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 4.916 3.826 -4.750) 7.833 2.332 ( -4.297 -0.265 7.654) 8.782 2.831 ( -3.293 2.996 1.500) 4.698 4.840 ( 6.731 6.887 5.180) 10.935 5.054 ( -9.650 9.028 0.263) 13.218 6.439 ( 6.712 -19.576 -6.079) 21.569 9.487 ( -2.595 -2.205 -7.687) 8.407 9.623 ( 2.532 0.021 -5.438) 5.999 9.813 ( -2.207 6.858 -4.335) 8.408 10.914 ( 2.534 -1.124 -1.973) 3.402 11.032 ( -6.340 -2.958 4.042) 8.080 11.806 ( -2.678 11.160 8.734) 14.422 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 8.139 6.277 -7.769) 12.884 2.478 ( -1.381 -5.517 15.303) 16.326 2.975 ( -9.182 9.239 -2.210) 13.212 4.916 ( -0.059 2.959 3.713) 4.749 5.222 ( -3.225 8.240 -1.245) 8.936 6.082 ( 7.988 -16.300 -2.881) 18.379 9.422 ( -3.810 -1.475 -6.112) 7.352 9.546 ( 1.725 1.447 -4.529) 5.058 9.883 ( -0.238 3.940 2.496) 4.670 10.811 ( 0.745 1.569 -12.065) 12.189 11.119 ( -8.955 -4.691 2.916) 10.522 12.033 ( -3.307 8.045 3.889) 9.528 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 12.418 6.948 -6.856) 15.795 2.581 ( 0.968 -8.274 15.260) 17.386 3.154 ( -8.239 6.847 -4.605) 11.660 4.991 ( -8.262 -1.697 0.144) 8.436 5.345 ( 1.605 11.685 2.130) 11.985 5.801 ( 6.944 -12.853 -0.621) 14.622 9.396 ( -4.622 -0.399 -4.742) 6.634 9.510 ( 0.567 2.689 -3.387) 4.362 9.951 ( 3.813 -0.507 7.982) 8.861 10.674 ( -2.385 6.284 -18.845) 20.007 11.196 ( -9.449 -5.528 1.530) 11.054 12.162 ( -2.532 3.627 0.232) 4.429 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 16.779 7.146 -3.980) 18.667 2.616 ( 1.304 -8.107 8.993) 12.178 3.185 ( -3.285 -1.874 -5.314) 6.522 5.100 ( -11.903 -2.577 1.989) 12.340 5.489 ( 6.530 2.160 6.787) 9.662 5.614 ( 0.214 2.190 -4.777) 5.259 9.411 ( -5.292 0.649 -2.870) 6.055 9.516 ( -0.549 3.868 -2.148) 4.458 9.950 ( 6.234 -3.368 5.988) 9.277 10.614 ( -4.749 9.743 -13.359) 17.203 11.242 ( -7.665 -6.067 0.501) 9.788 12.183 ( 0.010 -1.701 -1.201) 2.083 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 20.061 7.697 0.000) 21.487 2.567 ( 0.634 -6.704 -0.000) 6.734 3.125 ( -1.888 -6.143 -0.000) 6.427 5.213 ( -8.632 -4.108 -0.000) 9.560 5.300 ( 8.828 -12.708 -0.000) 15.473 5.810 ( -5.070 18.697 0.000) 19.372 9.475 ( -6.185 1.941 0.000) 6.482 9.568 ( -1.955 4.763 0.000) 5.148 9.898 ( 3.022 -0.610 -0.000) 3.083 10.692 ( -3.010 7.604 0.000) 8.178 11.240 ( -4.357 -7.021 -0.000) 8.263 12.094 ( 4.252 -7.686 -0.000) 8.784 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 0.000 6.803 -10.265) 12.315 2.158 ( -0.000 12.570 -8.178) 14.996 2.981 ( -0.000 -7.819 10.342) 12.965 4.877 ( -0.000 2.654 3.067) 4.056 4.931 ( -0.000 7.532 7.291) 10.483 6.608 ( 0.000 -15.283 -8.207) 17.347 9.399 ( 0.000 -0.972 -7.187) 7.253 9.584 ( -0.000 12.379 -7.072) 14.256 9.595 ( 0.000 -0.339 -4.556) 4.568 11.026 ( 0.000 -6.510 2.288) 6.900 11.068 ( 0.000 -5.025 4.314) 6.623 11.779 ( -0.000 8.612 8.888) 12.376 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 7.797 10.055 -8.016) 15.038 2.367 ( -13.254 17.005 -2.779) 21.739 2.989 ( 1.411 -7.593 8.417) 11.423 4.908 ( -2.742 -2.098 0.064) 3.454 5.112 ( 0.196 9.602 4.097) 10.441 6.315 ( 5.031 -15.429 -4.035) 16.722 9.331 ( -2.192 -0.709 -4.989) 5.495 9.521 ( 3.572 1.577 -3.015) 4.933 9.729 ( -5.962 13.299 -2.573) 14.800 10.844 ( 10.156 -9.193 -3.016) 14.027 11.112 ( -8.831 -6.582 2.436) 11.281 11.969 ( -1.457 7.432 4.837) 8.986 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 11.083 10.564 -4.339) 15.914 2.727 ( -12.220 12.125 4.646) 17.831 2.964 ( 0.130 -4.709 1.060) 4.828 4.906 ( -8.394 -5.704 -2.195) 10.383 5.253 ( 2.917 11.829 2.154) 12.373 6.045 ( 6.490 -13.823 -0.569) 15.281 9.312 ( -3.107 -0.313 -2.603) 4.066 9.478 ( 2.811 2.021 -1.372) 3.724 9.970 ( -6.352 13.298 3.814) 15.222 10.533 ( 11.011 -8.885 -8.743) 16.632 11.166 ( -10.185 -6.802 1.012) 12.289 12.099 ( -1.665 5.045 1.466) 5.512 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 14.305 9.229 0.000) 17.024 2.818 ( 3.426 -9.668 -0.000) 10.257 3.051 ( -9.291 7.182 0.000) 11.743 4.966 ( -14.008 -3.559 -0.000) 14.453 5.386 ( 2.712 14.348 0.000) 14.602 5.806 ( 7.378 -13.001 -0.000) 14.949 9.336 ( -3.994 0.000 0.000) 3.994 9.472 ( 1.660 2.955 0.000) 3.389 10.190 ( 11.641 -9.178 -0.000) 14.824 10.287 ( -8.099 14.643 0.000) 16.734 11.213 ( -9.784 -6.380 -0.000) 11.680 12.167 ( -1.282 2.176 0.000) 2.526 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.000 9.790 -5.059) 11.020 1.983 ( -0.000 17.864 -4.628) 18.454 3.160 ( -0.000 -5.211 4.033) 6.589 4.936 ( 0.000 -3.811 1.462) 4.081 5.066 ( 0.000 6.975 3.290) 7.712 6.462 ( 0.000 -11.848 -3.454) 12.342 9.275 ( -0.000 -0.105 -2.828) 2.830 9.463 ( 0.000 14.340 -2.757) 14.602 9.519 ( -0.000 0.277 -1.695) 1.717 11.059 ( -0.000 -11.001 0.618) 11.019 11.139 ( 0.000 -6.245 1.550) 6.434 11.926 ( -0.000 6.539 3.250) 7.302 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 9.358 12.219 0.000) 15.391 2.323 ( -16.026 21.157 0.000) 26.541 3.102 ( 1.995 -7.103 -0.000) 7.377 4.899 ( -4.067 -6.772 -0.000) 7.899 5.172 ( 1.987 9.565 0.000) 9.769 6.264 ( 4.138 -13.397 -0.000) 14.021 9.269 ( -1.722 -0.035 0.000) 1.722 9.485 ( 3.551 2.142 0.000) 4.147 9.698 ( -7.674 16.183 0.000) 17.910 10.804 ( 13.446 -13.499 -0.000) 19.053 11.141 ( -9.377 -7.569 -0.000) 12.050 12.028 ( -1.089 5.992 0.000) 6.090 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -0.000 -14.377 23.254) 27.340 2.405 ( -0.000 6.714 -2.867) 7.300 2.920 ( -0.000 10.068 -3.695) 10.724 5.006 ( -0.000 11.589 6.428) 13.252 5.062 ( -0.000 8.722 -5.202) 10.156 6.290 ( 0.000 -21.965 -4.995) 22.525 9.534 ( 0.000 -2.777 -7.612) 8.103 9.666 ( 0.000 -3.355 -4.175) 5.356 9.900 ( 0.000 0.964 -2.167) 2.372 10.846 ( 0.000 -5.327 2.334) 5.816 11.046 ( -0.000 7.858 -2.963) 8.398 11.833 ( -0.000 13.378 8.842) 16.036 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -1.051 -11.983 21.252) 24.420 2.419 ( 6.213 7.902 -3.082) 10.514 3.032 ( -6.525 9.876 -3.592) 12.370 5.010 ( 5.688 5.873 -4.046) 9.122 5.272 ( -3.970 10.004 3.512) 11.321 5.977 ( 2.878 -18.609 -3.544) 19.160 9.439 ( -2.494 -1.698 -6.329) 7.012 9.592 ( -0.780 -2.388 -3.177) 4.050 9.903 ( 2.816 1.471 2.928) 4.320 10.827 ( -8.664 -7.485 -1.061) 11.499 11.071 ( -0.630 6.775 -7.794) 10.346 12.057 ( -2.039 8.745 3.977) 9.821 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 1.171 -6.695 14.302) 15.834 2.382 ( 9.612 5.403 0.725) 11.051 3.180 ( -7.670 5.008 -3.865) 9.942 4.960 ( -2.048 1.015 -6.410) 6.805 5.449 ( 3.517 9.512 6.503) 12.048 5.719 ( 1.755 -12.686 -2.500) 13.048 9.399 ( -4.313 -0.520 -5.365) 6.903 9.553 ( -1.527 -0.827 -2.400) 2.963 9.926 ( 5.621 0.908 6.280) 8.477 10.841 ( -12.701 -4.294 -7.090) 15.166 11.053 ( -2.969 3.459 -8.041) 9.243 12.174 ( -2.042 2.979 -0.057) 3.612 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 0.000 10.916 -5.897) 12.407 2.384 ( -0.000 -0.240 10.918) 10.921 2.855 ( -0.000 2.775 1.203) 3.025 4.927 ( 0.000 1.045 -6.091) 6.180 5.172 ( -0.000 12.256 6.738) 13.986 6.186 ( 0.000 -18.770 -3.651) 19.122 9.371 ( 0.000 -1.263 -5.826) 5.961 9.578 ( 0.000 -1.173 -3.113) 3.327 9.871 ( -0.000 9.765 -0.374) 9.772 10.893 ( -0.000 -9.606 1.624) 9.743 10.924 ( -0.000 -0.343 -6.526) 6.535 11.997 ( 0.000 8.709 5.185) 10.135 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 12.243 12.574 -2.745) 17.763 2.555 ( -3.769 -5.958 14.662) 16.269 2.946 ( -6.960 7.474 -3.501) 10.796 4.835 ( -3.758 -3.371 -8.213) 9.640 5.385 ( 1.186 12.917 4.433) 13.708 5.932 ( 3.169 -16.098 -0.685) 16.421 9.315 ( -1.889 -0.545 -3.821) 4.297 9.534 ( 0.912 -0.127 -1.692) 1.927 10.017 ( 1.430 8.795 6.416) 10.980 10.699 ( 5.040 -3.266 -10.494) 12.091 10.922 ( -11.718 -7.022 -2.452) 13.880 12.124 ( -0.707 4.841 1.873) 5.239 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 17.478 13.443 -1.323) 22.089 2.629 ( -0.132 -11.739 11.713) 16.583 3.052 ( -7.752 2.335 -6.169) 10.179 4.804 ( -10.838 -1.724 -4.583) 11.893 5.566 ( 1.900 14.071 2.783) 14.468 5.711 ( 4.505 -13.821 0.582) 14.548 9.308 ( -3.139 0.062 -2.040) 3.744 9.518 ( 0.460 1.227 -0.686) 1.479 10.134 ( 8.564 -1.160 10.921) 13.927 10.528 ( -1.652 8.878 -15.308) 17.773 10.966 ( -14.328 -8.496 -0.941) 16.684 12.174 ( -0.351 0.756 0.064) 0.836 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 20.792 13.050 0.000) 24.548 2.561 ( -0.821 -11.670 -0.000) 11.699 3.045 ( -4.645 -7.056 -0.000) 8.448 4.930 ( -13.533 0.070 0.000) 13.533 5.486 ( 6.422 -13.721 -0.000) 15.149 5.758 ( -0.187 16.982 0.000) 16.983 9.345 ( -4.544 0.785 0.000) 4.612 9.537 ( -0.799 2.308 0.000) 2.443 10.031 ( 8.016 -5.140 -0.000) 9.522 10.621 ( -2.698 13.131 0.000) 13.406 11.028 ( -12.882 -7.839 -0.000) 15.079 12.152 ( 1.294 -3.749 -0.000) 3.966 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 0.000 15.002 -2.772) 15.256 2.465 ( -0.000 19.510 -0.393) 19.514 2.980 ( -0.000 -9.373 5.146) 10.693 4.803 ( 0.000 -6.944 -3.360) 7.714 5.291 ( 0.000 11.500 2.771) 11.829 6.125 ( 0.000 -15.348 -1.331) 15.406 9.272 ( 0.000 -0.133 -2.213) 2.217 9.525 ( 0.000 0.209 -1.187) 1.206 9.873 ( -0.000 18.581 0.256) 18.582 10.790 ( 0.000 -9.816 -3.579) 10.449 10.921 ( -0.000 -12.083 0.604) 12.098 12.081 ( 0.000 5.708 1.805) 5.986 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 13.920 15.917 0.000) 21.145 2.777 ( -11.950 14.431 0.000) 18.737 2.873 ( 1.163 -12.074 -0.000) 12.130 4.721 ( -5.685 -6.734 -0.000) 8.813 5.441 ( 1.461 12.804 0.000) 12.887 5.926 ( 2.621 -14.490 -0.000) 14.725 9.269 ( -1.529 -0.003 0.000) 1.529 9.514 ( 1.339 0.785 0.000) 1.552 10.138 ( -3.690 19.372 0.000) 19.720 10.510 ( 14.699 -10.536 -0.000) 18.085 10.903 ( -15.011 -11.619 -0.000) 18.982 12.147 ( -0.380 3.410 0.000) 3.432 ======================= 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 1.46e-03 6.61e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 0.000 15.320 -0.490) 15.328 2.599 ( -0.000 -11.642 14.864) 18.880 2.900 ( -0.000 3.647 -7.833) 8.641 4.664 ( 0.000 -2.819 -6.879) 7.434 5.592 ( 0.000 13.575 2.336) 13.775 5.767 ( 0.000 -14.557 0.462) 14.564 9.270 ( 0.000 -0.085 -1.667) 1.670 9.526 ( 0.000 -0.221 -0.199) 0.298 10.264 ( 0.000 12.802 10.689) 16.678 10.574 ( 0.000 -16.876 -1.077) 16.910 10.689 ( -0.000 3.166 -13.624) 13.987 12.171 ( 0.000 1.519 0.387) 1.568 =================== 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 10.0 613.881 613.881 613.881 0.000 -0.000 -0.000 3/26364 20.0 210.992 210.992 210.992 0.000 -0.000 -0.000 3/26364 30.0 119.528 119.528 119.528 0.000 -0.000 -0.000 3/26364 40.0 72.175 72.175 72.175 0.000 -0.000 -0.000 3/26364 50.0 46.925 46.925 46.925 0.000 -0.000 -0.000 3/26364 60.0 33.027 33.027 33.027 0.000 -0.000 -0.000 3/26364 70.0 24.772 24.772 24.772 0.000 -0.000 -0.000 3/26364 80.0 19.501 19.501 19.501 0.000 -0.000 -0.000 3/26364 90.0 15.932 15.932 15.932 0.000 -0.000 -0.000 3/26364 100.0 13.398 13.398 13.398 0.000 -0.000 -0.000 3/26364 110.0 11.528 11.528 11.528 0.000 -0.000 -0.000 3/26364 120.0 10.103 10.103 10.103 0.000 -0.000 -0.000 3/26364 130.0 8.988 8.988 8.988 0.000 -0.000 -0.000 3/26364 140.0 8.095 8.095 8.095 0.000 -0.000 -0.000 3/26364 150.0 7.365 7.365 7.365 0.000 -0.000 -0.000 3/26364 160.0 6.759 6.759 6.759 0.000 -0.000 -0.000 3/26364 170.0 6.247 6.247 6.247 0.000 -0.000 -0.000 3/26364 180.0 5.810 5.810 5.810 0.000 -0.000 -0.000 3/26364 190.0 5.433 5.433 5.433 0.000 -0.000 -0.000 3/26364 200.0 5.104 5.104 5.104 0.000 -0.000 -0.000 3/26364 210.0 4.814 4.814 4.814 0.000 -0.000 -0.000 3/26364 220.0 4.556 4.556 4.556 0.000 -0.000 -0.000 3/26364 230.0 4.326 4.326 4.326 0.000 -0.000 -0.000 3/26364 240.0 4.119 4.119 4.119 0.000 -0.000 -0.000 3/26364 250.0 3.932 3.932 3.932 0.000 -0.000 -0.000 3/26364 260.0 3.762 3.762 3.762 0.000 -0.000 -0.000 3/26364 270.0 3.607 3.607 3.607 0.000 -0.000 -0.000 3/26364 280.0 3.464 3.464 3.464 0.000 -0.000 -0.000 3/26364 290.0 3.333 3.333 3.333 0.000 -0.000 -0.000 3/26364 300.0 3.212 3.212 3.212 0.000 -0.000 -0.000 3/26364 310.0 3.099 3.099 3.099 0.000 -0.000 -0.000 3/26364 320.0 2.995 2.995 2.995 0.000 -0.000 -0.000 3/26364 330.0 2.897 2.897 2.897 0.000 -0.000 -0.000 3/26364 340.0 2.806 2.806 2.806 0.000 -0.000 -0.000 3/26364 350.0 2.721 2.721 2.721 0.000 -0.000 -0.000 3/26364 360.0 2.641 2.641 2.641 0.000 -0.000 -0.000 3/26364 370.0 2.565 2.565 2.565 0.000 -0.000 -0.000 3/26364 380.0 2.494 2.494 2.494 0.000 -0.000 -0.000 3/26364 390.0 2.427 2.427 2.427 0.000 -0.000 -0.000 3/26364 400.0 2.364 2.364 2.364 0.000 -0.000 -0.000 3/26364 410.0 2.303 2.303 2.303 0.000 -0.000 -0.000 3/26364 420.0 2.246 2.246 2.246 0.000 -0.000 -0.000 3/26364 430.0 2.192 2.192 2.192 0.000 -0.000 -0.000 3/26364 440.0 2.140 2.140 2.140 0.000 -0.000 -0.000 3/26364 450.0 2.091 2.091 2.091 0.000 -0.000 -0.000 3/26364 460.0 2.044 2.044 2.044 0.000 -0.000 -0.000 3/26364 470.0 1.999 1.999 1.999 0.000 -0.000 -0.000 3/26364 480.0 1.957 1.957 1.957 0.000 -0.000 -0.000 3/26364 490.0 1.915 1.915 1.915 0.000 -0.000 -0.000 3/26364 500.0 1.876 1.876 1.876 0.000 -0.000 -0.000 3/26364 510.0 1.838 1.838 1.838 0.000 -0.000 -0.000 3/26364 520.0 1.802 1.802 1.802 0.000 -0.000 -0.000 3/26364 530.0 1.767 1.767 1.767 0.000 -0.000 -0.000 3/26364 540.0 1.734 1.734 1.734 0.000 -0.000 -0.000 3/26364 550.0 1.702 1.702 1.702 0.000 -0.000 -0.000 3/26364 560.0 1.671 1.671 1.671 0.000 -0.000 -0.000 3/26364 570.0 1.641 1.641 1.641 0.000 -0.000 -0.000 3/26364 580.0 1.612 1.612 1.612 0.000 -0.000 -0.000 3/26364 590.0 1.584 1.584 1.584 0.000 -0.000 -0.000 3/26364 600.0 1.558 1.558 1.558 0.000 -0.000 -0.000 3/26364 610.0 1.532 1.532 1.532 0.000 -0.000 -0.000 3/26364 620.0 1.507 1.507 1.507 0.000 -0.000 -0.000 3/26364 630.0 1.482 1.482 1.482 0.000 -0.000 -0.000 3/26364 640.0 1.459 1.459 1.459 0.000 -0.000 -0.000 3/26364 650.0 1.436 1.436 1.436 0.000 -0.000 -0.000 3/26364 660.0 1.414 1.414 1.414 0.000 -0.000 -0.000 3/26364 670.0 1.393 1.393 1.393 0.000 -0.000 -0.000 3/26364 680.0 1.372 1.372 1.372 0.000 -0.000 -0.000 3/26364 690.0 1.352 1.352 1.352 0.000 -0.000 -0.000 3/26364 700.0 1.333 1.333 1.333 0.000 -0.000 -0.000 3/26364 710.0 1.314 1.314 1.314 0.000 -0.000 -0.000 3/26364 720.0 1.295 1.295 1.295 0.000 -0.000 -0.000 3/26364 730.0 1.277 1.277 1.277 0.000 -0.000 -0.000 3/26364 740.0 1.260 1.260 1.260 0.000 -0.000 -0.000 3/26364 750.0 1.243 1.243 1.243 0.000 -0.000 -0.000 3/26364 760.0 1.226 1.226 1.226 0.000 -0.000 -0.000 3/26364 770.0 1.210 1.210 1.210 0.000 -0.000 -0.000 3/26364 780.0 1.195 1.195 1.195 0.000 -0.000 -0.000 3/26364 790.0 1.180 1.180 1.180 0.000 -0.000 -0.000 3/26364 800.0 1.165 1.165 1.165 0.000 -0.000 -0.000 3/26364 810.0 1.150 1.150 1.150 0.000 -0.000 -0.000 3/26364 820.0 1.136 1.136 1.136 0.000 -0.000 -0.000 3/26364 830.0 1.122 1.122 1.122 0.000 -0.000 -0.000 3/26364 840.0 1.109 1.109 1.109 0.000 -0.000 -0.000 3/26364 850.0 1.096 1.096 1.096 0.000 -0.000 -0.000 3/26364 860.0 1.083 1.083 1.083 0.000 -0.000 -0.000 3/26364 870.0 1.071 1.071 1.071 0.000 -0.000 -0.000 3/26364 880.0 1.058 1.058 1.058 0.000 -0.000 -0.000 3/26364 890.0 1.046 1.046 1.046 0.000 -0.000 -0.000 3/26364 900.0 1.035 1.035 1.035 0.000 -0.000 -0.000 3/26364 910.0 1.023 1.023 1.023 0.000 -0.000 -0.000 3/26364 920.0 1.012 1.012 1.012 0.000 -0.000 -0.000 3/26364 930.0 1.001 1.001 1.001 0.000 -0.000 -0.000 3/26364 940.0 0.991 0.991 0.991 0.000 -0.000 -0.000 3/26364 950.0 0.980 0.980 0.980 0.000 -0.000 -0.000 3/26364 960.0 0.970 0.970 0.970 0.000 -0.000 -0.000 3/26364 970.0 0.960 0.960 0.960 0.000 -0.000 -0.000 3/26364 980.0 0.950 0.950 0.950 0.000 -0.000 -0.000 3/26364 990.0 0.940 0.940 0.940 0.000 -0.000 -0.000 3/26364 1000.0 0.931 0.931 0.931 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 19:03:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|