----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:10:49]------------------------- 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 3.220546440000000 3.220546440000000 b 3.220546440000000 0.000000000000000 3.220546440000000 c 3.220546440000000 3.220546440000000 0.000000000000000 Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 *2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 *4 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.441092879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.441092879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.441092879999999 Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 3 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 *5 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 6 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 3 7 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 8 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 3 9 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 10 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 3 11 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 12 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 3 *13 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 4 14 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 4 15 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 4 16 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.882185759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.882185759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.882185759999999 Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 6 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 7 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 8 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 1 14 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 1 15 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 1 16 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 1 17 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 1 18 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 1 19 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 1 20 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 1 21 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 22 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 23 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 24 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 25 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 1 26 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 1 27 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 1 28 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 1 29 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 1 30 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 1 31 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 1 32 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 1 *33 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 2 34 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 2 35 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 2 36 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 2 37 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 2 38 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 2 39 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 2 40 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 2 41 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 3 42 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 3 43 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 3 44 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 3 45 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 3 46 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 3 47 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 3 48 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 3 49 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 2 50 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 2 51 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 2 52 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 2 53 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 2 54 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 2 55 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 2 56 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 2 57 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 3 58 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 3 59 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 3 60 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 3 61 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 3 62 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 3 63 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 3 64 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 3 65 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 2 66 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 2 67 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 2 68 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 2 69 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 2 70 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 2 71 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 2 72 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 2 73 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 3 74 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 3 75 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 3 76 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 3 77 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 3 78 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 3 79 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 3 80 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 3 81 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 2 82 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 2 83 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 2 84 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 2 85 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 2 86 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 2 87 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 2 88 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 2 89 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 3 90 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 3 91 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 3 92 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 3 93 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 3 94 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 3 95 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 3 96 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 3 *97 Ge 0.25000000000000 0.00000000000000 0.00000000000000 72.640 > 4 98 Ge 0.75000000000000 0.00000000000000 0.00000000000000 72.640 > 4 99 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 4 100 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 4 101 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 4 102 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 4 103 Ge 0.25000000000000 0.50000000000000 0.50000000000000 72.640 > 4 104 Ge 0.75000000000000 0.50000000000000 0.50000000000000 72.640 > 4 105 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 4 106 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 4 107 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 4 108 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 4 109 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 4 110 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 4 111 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 4 112 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 4 113 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 4 114 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 4 115 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 4 116 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 4 117 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 4 118 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 4 119 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 4 120 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 4 121 Ge 0.00000000000000 0.25000000000000 0.00000000000000 72.640 > 4 122 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 4 123 Ge 0.00000000000000 0.75000000000000 0.00000000000000 72.640 > 4 124 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 4 125 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 4 126 Ge 0.50000000000000 0.25000000000000 0.50000000000000 72.640 > 4 127 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 4 128 Ge 0.50000000000000 0.75000000000000 0.50000000000000 72.640 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 43.4738162 0.0000000 0.0000000 0.0000000 43.4738162 0.0000000 0.0000000 0.0000000 43.4738162 -------------------------- Born effective charges -------------------------- 1 Yb 1.7702910 0.0000000 0.0000000 0.0000000 1.7702910 0.0000000 0.0000000 0.0000000 1.7702910 2 Li 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 3 Li 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 4 Ge -2.4415397 0.0000000 0.0000000 0.0000000 -2.4415397 0.0000000 0.0000000 0.0000000 -2.4415397 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.040 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:10:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:10:54]------------------------- 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 3.220546440000000 3.220546440000000 b 3.220546440000000 0.000000000000000 3.220546440000000 c 3.220546440000000 3.220546440000000 0.000000000000000 Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 4 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.882185759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.882185759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.882185759999999 Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 6 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 7 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 8 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 1 14 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 1 15 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 1 16 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 1 17 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 1 18 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 1 19 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 1 20 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 1 21 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 22 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 23 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 24 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 25 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 1 26 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 1 27 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 1 28 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 1 29 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 1 30 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 1 31 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 1 32 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 1 33 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 33 34 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 33 35 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 33 36 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 33 37 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 33 38 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 33 39 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 33 40 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 33 41 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 41 42 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 41 43 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 41 44 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 41 45 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 41 46 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 41 47 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 41 48 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 41 49 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 33 50 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 33 51 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 33 52 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 33 53 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 33 54 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 33 55 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 33 56 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 33 57 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 41 58 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 41 59 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 41 60 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 41 61 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 41 62 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 41 63 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 41 64 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 41 65 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 33 66 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 33 67 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 33 68 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 33 69 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 33 70 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 33 71 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 33 72 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 33 73 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 41 74 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 41 75 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 41 76 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 41 77 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 41 78 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 41 79 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 41 80 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 41 81 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 33 82 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 33 83 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 33 84 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 33 85 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 33 86 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 33 87 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 33 88 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 33 89 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 41 90 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 41 91 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 41 92 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 41 93 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 41 94 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 41 95 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 41 96 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 41 97 Ge 0.25000000000000 0.00000000000000 0.00000000000000 72.640 > 97 98 Ge 0.75000000000000 0.00000000000000 0.00000000000000 72.640 > 97 99 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 97 100 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 97 101 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 97 102 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 97 103 Ge 0.25000000000000 0.50000000000000 0.50000000000000 72.640 > 97 104 Ge 0.75000000000000 0.50000000000000 0.50000000000000 72.640 > 97 105 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 97 106 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 97 107 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 97 108 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 97 109 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 97 110 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 97 111 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 97 112 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 97 113 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 97 114 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 97 115 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 97 116 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 97 117 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 97 118 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 97 119 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 97 120 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 97 121 Ge 0.00000000000000 0.25000000000000 0.00000000000000 72.640 > 97 122 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 97 123 Ge 0.00000000000000 0.75000000000000 0.00000000000000 72.640 > 97 124 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 97 125 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 97 126 Ge 0.50000000000000 0.25000000000000 0.50000000000000 72.640 > 97 127 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 97 128 Ge 0.50000000000000 0.75000000000000 0.50000000000000 72.640 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 43.4738162 0.0000000 0.0000000 0.0000000 43.4738162 0.0000000 0.0000000 0.0000000 43.4738162 -------------------------- Born effective charges -------------------------- 1 Yb 1.7702910 0.0000000 0.0000000 0.0000000 1.7702910 0.0000000 0.0000000 0.0000000 1.7702910 2 Li 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 3 Li 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 4 Ge -2.4415397 0.0000000 0.0000000 0.0000000 -2.4415397 0.0000000 0.0000000 0.0000000 -2.4415397 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxz) -0.00000001 (xxz) -0.00000001 (xzx) 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 2026-01-09 04:10:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:10:57]------------------------- 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 3.220546440000000 3.220546440000000 b 3.220546440000000 0.000000000000000 3.220546440000000 c 3.220546440000000 3.220546440000000 0.000000000000000 Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 2 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 3 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 4 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.882185759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.882185759999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.882185759999999 Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 6 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 7 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 8 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 1 14 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 1 15 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 1 16 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 1 17 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 1 18 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 1 19 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 1 20 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 1 21 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 22 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 23 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 24 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 25 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 1 26 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 1 27 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 1 28 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 1 29 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 1 30 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 1 31 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 1 32 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 1 33 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 33 34 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 33 35 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 33 36 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 33 37 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 33 38 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 33 39 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 33 40 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 33 41 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 41 42 Li 0.62500000000000 0.37500000000000 0.37500000000000 6.941 > 41 43 Li 0.12500000000000 0.87500000000000 0.37500000000000 6.941 > 41 44 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 41 45 Li 0.12500000000000 0.37500000000000 0.87500000000000 6.941 > 41 46 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 41 47 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 41 48 Li 0.62500000000000 0.87500000000000 0.87500000000000 6.941 > 41 49 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 33 50 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 33 51 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 33 52 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 33 53 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 33 54 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 33 55 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 33 56 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 33 57 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 41 58 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 > 41 59 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 > 41 60 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 41 61 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 > 41 62 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 41 63 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 41 64 Li 0.62500000000000 0.62500000000000 0.62500000000000 6.941 > 41 65 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 33 66 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 33 67 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 33 68 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 33 69 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 33 70 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 33 71 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 33 72 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 33 73 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 41 74 Li 0.87500000000000 0.37500000000000 0.12500000000000 6.941 > 41 75 Li 0.37500000000000 0.87500000000000 0.12500000000000 6.941 > 41 76 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 41 77 Li 0.37500000000000 0.37500000000000 0.62500000000000 6.941 > 41 78 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 41 79 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 41 80 Li 0.87500000000000 0.87500000000000 0.62500000000000 6.941 > 41 81 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 33 82 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 33 83 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 33 84 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 33 85 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 33 86 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 33 87 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 33 88 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 33 89 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 41 90 Li 0.87500000000000 0.12500000000000 0.37500000000000 6.941 > 41 91 Li 0.37500000000000 0.62500000000000 0.37500000000000 6.941 > 41 92 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 41 93 Li 0.37500000000000 0.12500000000000 0.87500000000000 6.941 > 41 94 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 41 95 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 41 96 Li 0.87500000000000 0.62500000000000 0.87500000000000 6.941 > 41 97 Ge 0.25000000000000 0.00000000000000 0.00000000000000 72.640 > 97 98 Ge 0.75000000000000 0.00000000000000 0.00000000000000 72.640 > 97 99 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 97 100 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 97 101 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 97 102 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 97 103 Ge 0.25000000000000 0.50000000000000 0.50000000000000 72.640 > 97 104 Ge 0.75000000000000 0.50000000000000 0.50000000000000 72.640 > 97 105 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 97 106 Ge 0.75000000000000 0.25000000000000 0.25000000000000 72.640 > 97 107 Ge 0.25000000000000 0.75000000000000 0.25000000000000 72.640 > 97 108 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 97 109 Ge 0.25000000000000 0.25000000000000 0.75000000000000 72.640 > 97 110 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 97 111 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 97 112 Ge 0.75000000000000 0.75000000000000 0.75000000000000 72.640 > 97 113 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 97 114 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 97 115 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 97 116 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 97 117 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 97 118 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 97 119 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 97 120 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 97 121 Ge 0.00000000000000 0.25000000000000 0.00000000000000 72.640 > 97 122 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 97 123 Ge 0.00000000000000 0.75000000000000 0.00000000000000 72.640 > 97 124 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 97 125 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 97 126 Ge 0.50000000000000 0.25000000000000 0.50000000000000 72.640 > 97 127 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 97 128 Ge 0.50000000000000 0.75000000000000 0.50000000000000 72.640 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 43.4738162 0.0000000 0.0000000 0.0000000 43.4738162 0.0000000 0.0000000 0.0000000 43.4738162 -------------------------- Born effective charges -------------------------- 1 Yb 1.7702910 0.0000000 0.0000000 0.0000000 1.7702910 0.0000000 0.0000000 0.0000000 1.7702910 2 Li 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 3 Li 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 0.0000000 0.0000000 0.0000000 0.3356243 4 Ge -2.4415397 0.0000000 0.0000000 0.0000000 -2.4415397 0.0000000 0.0000000 0.0000000 -2.4415397 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxz) -0.00000001 (xxz) -0.00000001 (xzx) 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: 0.70 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: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 10.292 ( 0.000 0.000 0.000) 0.000 10.292 ( 0.000 0.000 0.000) 0.000 10.292 ( 0.000 0.000 0.000) 0.000 10.682 ( 0.000 0.000 0.000) 0.000 10.682 ( 0.000 0.000 0.000) 0.000 10.682 ( 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: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -9.968 9.968 9.968) 17.265 0.368 ( -9.968 9.968 9.968) 17.265 0.750 ( -20.467 20.467 20.467) 35.449 3.047 ( -2.823 2.823 2.823) 4.889 3.047 ( -2.823 2.823 2.823) 4.889 3.291 ( -3.757 3.757 3.757) 6.508 10.245 ( 3.622 -3.622 -3.622) 6.274 10.272 ( 0.904 -0.904 -0.904) 1.565 10.272 ( 0.904 -0.904 -0.904) 1.565 10.676 ( 0.397 -0.397 -0.397) 0.687 10.676 ( 0.397 -0.397 -0.397) 0.687 10.747 ( -3.205 3.205 3.205) 5.551 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -9.041 9.041 9.041) 15.660 0.709 ( -9.041 9.041 9.041) 15.660 1.441 ( -17.647 17.647 17.647) 30.565 3.175 ( -3.937 3.937 3.937) 6.820 3.175 ( -3.937 3.937 3.937) 6.820 3.477 ( -6.394 6.394 6.394) 11.074 10.113 ( 3.114 -3.114 -3.114) 5.394 10.253 ( -0.179 0.179 0.179) 0.311 10.253 ( -0.179 0.179 0.179) 0.311 10.649 ( 1.091 -1.091 -1.091) 1.889 10.649 ( 1.091 -1.091 -1.091) 1.889 10.884 ( -4.206 4.206 4.206) 7.285 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -8.011 8.011 8.011) 13.875 1.015 ( -8.011 8.011 8.011) 13.875 1.972 ( -11.417 11.417 11.417) 19.774 3.303 ( -2.848 2.848 2.848) 4.933 3.303 ( -2.848 2.848 2.848) 4.933 3.736 ( -7.905 7.905 7.905) 13.692 10.063 ( -0.700 0.700 0.700) 1.212 10.299 ( -2.417 2.417 2.417) 4.186 10.299 ( -2.417 2.417 2.417) 4.186 10.602 ( 1.386 -1.386 -1.386) 2.400 10.602 ( 1.386 -1.386 -1.386) 2.400 11.033 ( -3.897 3.897 3.897) 6.750 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -6.582 6.582 6.582) 11.401 1.278 ( -6.582 6.582 6.582) 11.401 2.246 ( -4.144 4.144 4.144) 7.178 3.366 ( -0.671 0.671 0.671) 1.161 3.366 ( -0.671 0.671 0.671) 1.161 4.022 ( -7.630 7.630 7.630) 13.215 10.171 ( -5.125 5.125 5.125) 8.877 10.410 ( -3.275 3.275 3.275) 5.673 10.410 ( -3.275 3.275 3.275) 5.673 10.564 ( 0.478 -0.478 -0.478) 0.827 10.564 ( 0.478 -0.478 -0.478) 0.827 11.151 ( -2.534 2.534 2.534) 4.390 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -4.514 4.514 4.514) 7.819 1.479 ( -4.514 4.514 4.514) 7.819 2.310 ( -0.116 0.116 0.116) 0.201 3.359 ( 0.838 -0.838 -0.838) 1.452 3.359 ( 0.838 -0.838 -0.838) 1.452 4.254 ( -5.012 5.012 5.012) 8.681 10.394 ( -6.597 6.597 6.597) 11.426 10.485 ( -0.750 0.750 0.750) 1.300 10.485 ( -0.750 0.750 0.750) 1.300 10.596 ( -2.143 2.143 2.143) 3.712 10.596 ( -2.143 2.143 2.143) 3.712 11.209 ( -0.691 0.691 0.691) 1.197 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -1.656 1.656 1.656) 2.868 1.592 ( -1.656 1.656 1.656) 2.868 2.297 ( 0.398 -0.398 -0.398) 0.689 3.328 ( 0.609 -0.609 -0.609) 1.054 3.328 ( 0.609 -0.609 -0.609) 1.054 4.373 ( -1.650 1.650 1.650) 2.858 10.498 ( -0.167 0.167 0.167) 0.289 10.498 ( -0.167 0.167 0.167) 0.289 10.585 ( -3.243 3.243 3.243) 5.618 10.661 ( -1.041 1.041 1.041) 1.802 10.661 ( -1.041 1.041 1.041) 1.802 11.211 ( 0.268 -0.268 -0.268) 0.464 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -0.000 0.000 18.492) 18.492 0.474 ( -0.000 0.000 18.492) 18.492 0.791 ( -0.000 0.000 31.589) 31.589 3.040 ( -0.000 0.000 3.719) 3.719 3.040 ( -0.000 0.000 3.719) 3.719 3.362 ( -0.000 0.000 10.924) 10.924 10.204 ( 0.000 -0.000 -6.747) 6.747 10.204 ( 0.000 -0.000 -6.747) 6.747 10.333 ( -0.000 0.000 1.034) 1.034 10.679 ( 0.000 -0.000 -0.344) 0.344 10.718 ( -0.000 0.000 2.646) 2.646 10.718 ( -0.000 0.000 2.646) 2.646 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -2.518 2.518 16.111) 16.500 0.733 ( -4.041 4.041 15.121) 16.165 1.318 ( -12.160 12.160 24.114) 29.618 3.125 ( -2.560 2.560 4.614) 5.865 3.148 ( -3.990 3.990 4.910) 7.480 3.516 ( -0.813 0.813 13.241) 13.291 10.100 ( 0.992 -0.992 -7.507) 7.637 10.132 ( -1.734 1.734 -7.721) 8.101 10.336 ( 0.940 -0.940 3.301) 3.558 10.632 ( 1.948 -1.948 -1.528) 3.150 10.734 ( 1.549 -1.549 3.098) 3.794 10.822 ( -4.273 4.273 3.033) 6.762 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -4.598 4.598 12.956) 14.496 1.008 ( -5.221 5.221 11.900) 14.005 1.849 ( -11.338 11.338 15.060) 21.998 3.247 ( -2.920 2.920 3.751) 5.578 3.312 ( -3.595 3.595 5.872) 7.767 3.714 ( -3.173 3.173 11.975) 12.788 10.022 ( -1.241 1.241 -4.313) 4.657 10.123 ( -4.790 4.790 -6.451) 9.355 10.388 ( -0.440 0.440 6.641) 6.670 10.559 ( 1.712 -1.712 -3.037) 3.884 10.722 ( 2.769 -2.769 3.709) 5.394 10.968 ( -4.678 4.678 2.757) 7.166 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -4.871 4.871 10.097) 12.223 1.258 ( -5.087 5.087 8.897) 11.442 2.180 ( -5.855 5.855 5.656) 10.028 3.335 ( -1.382 1.382 1.998) 2.796 3.429 ( -0.028 0.028 5.727) 5.727 3.953 ( -5.923 5.923 9.214) 12.453 10.080 ( -5.570 5.570 0.342) 7.884 10.202 ( -7.103 7.103 -4.986) 11.214 10.480 ( 0.731 -0.731 -1.715) 2.002 10.517 ( -1.358 1.358 7.530) 7.771 10.701 ( 3.088 -3.088 5.072) 6.693 11.097 ( -3.786 3.786 1.472) 5.553 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -4.062 4.062 7.380) 9.352 1.455 ( -4.030 4.030 5.477) 7.904 2.286 ( -1.368 1.368 -0.632) 2.035 3.361 ( 0.498 -0.498 1.019) 1.239 3.452 ( 3.009 -3.009 4.694) 6.336 4.187 ( -5.636 5.636 5.675) 9.785 10.269 ( -7.920 7.920 1.777) 11.341 10.315 ( -6.756 6.756 -5.055) 10.809 10.447 ( -0.812 0.812 -1.466) 1.862 10.659 ( -0.785 0.785 9.468) 9.533 10.706 ( 2.376 -2.376 6.855) 7.634 11.175 ( -2.097 2.097 -0.501) 3.007 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -2.136 2.136 1.550) 3.395 1.582 ( -2.105 2.105 4.985) 5.807 2.275 ( -0.331 0.331 -2.914) 2.951 3.352 ( 1.233 -1.233 1.818) 2.519 3.419 ( 3.941 -3.941 4.628) 7.244 4.338 ( -3.033 3.033 1.871) 4.679 10.385 ( -4.534 4.534 -5.833) 8.668 10.390 ( -3.569 3.569 -4.431) 6.716 10.544 ( -4.427 4.427 4.383) 7.642 10.745 ( 1.857 -1.857 7.359) 7.814 10.756 ( 1.396 -1.396 7.318) 7.579 11.189 ( -0.696 0.696 -2.111) 2.329 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.489 -0.489 -2.332) 2.433 1.642 ( 1.177 -1.177 2.896) 3.340 2.260 ( -1.497 1.497 -2.588) 3.344 3.360 ( 0.686 -0.686 3.588) 3.717 3.391 ( 3.150 -3.150 5.327) 6.944 4.376 ( 0.065 -0.065 -1.474) 1.477 10.400 ( -2.987 2.987 -6.112) 7.430 10.403 ( -2.479 2.479 -5.203) 6.274 10.623 ( 1.363 -1.363 -0.036) 1.928 10.768 ( 3.134 -3.134 4.608) 6.393 10.770 ( 3.136 -3.136 6.000) 7.461 11.182 ( -1.089 1.089 -1.747) 2.329 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 3.225 -3.225 -5.208) 6.922 1.595 ( 4.797 -4.797 1.459) 6.939 2.280 ( -1.810 1.810 -1.736) 3.093 3.393 ( 2.137 -2.137 5.031) 5.869 3.400 ( 0.312 -0.312 4.323) 4.346 4.299 ( 3.390 -3.390 -4.477) 6.559 10.370 ( -0.531 0.531 -7.404) 7.442 10.398 ( -2.846 2.846 -5.418) 6.749 10.489 ( 5.923 -5.923 -4.655) 9.583 10.726 ( 5.428 -5.428 3.668) 8.507 10.737 ( 3.954 -3.954 4.963) 7.476 11.190 ( -0.795 0.795 -1.913) 2.219 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 5.547 -5.547 -6.763) 10.357 1.457 ( 7.988 -7.988 1.373) 11.379 2.268 ( 1.271 -1.271 -3.174) 3.647 3.391 ( 2.397 -2.397 2.817) 4.408 3.429 ( 1.376 -1.376 3.200) 3.746 4.111 ( 6.565 -6.565 -6.542) 11.358 10.219 ( 4.712 -4.712 -7.123) 9.753 10.321 ( 2.048 -2.048 -6.988) 7.564 10.418 ( -3.557 3.557 -3.813) 6.312 10.606 ( 6.907 -6.907 1.599) 9.898 10.715 ( 3.468 -3.468 6.719) 8.319 11.155 ( 1.024 -1.024 -3.644) 3.921 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 7.400 -7.400 -7.028) 12.606 1.252 ( 10.799 -10.799 2.126) 15.420 2.099 ( 8.339 -8.339 -7.224) 13.829 3.332 ( 3.774 -3.774 -0.601) 5.371 3.397 ( 3.594 -3.594 1.168) 5.215 3.854 ( 8.124 -8.124 -5.694) 12.822 10.068 ( 2.029 -2.029 -2.946) 4.113 10.203 ( 0.539 -0.539 -7.056) 7.097 10.456 ( 5.622 -5.622 1.106) 8.027 10.476 ( -3.507 3.507 -2.382) 5.503 10.730 ( 2.610 -2.610 7.488) 8.348 11.056 ( 2.642 -2.642 -5.278) 6.466 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 8.935 -8.935 -5.429) 13.753 0.995 ( 12.966 -12.966 2.374) 18.489 1.697 ( 16.518 -16.518 -8.900) 24.998 3.207 ( 4.551 -4.551 -2.567) 6.930 3.290 ( 5.520 -5.520 -0.237) 7.809 3.610 ( 8.047 -8.047 -2.496) 11.650 10.062 ( -2.282 2.282 0.745) 3.312 10.148 ( -1.861 1.861 -4.240) 4.991 10.351 ( 3.613 -3.613 1.146) 5.237 10.550 ( -3.702 3.702 -1.136) 5.357 10.757 ( 2.461 -2.461 6.638) 7.495 10.915 ( 3.318 -3.318 -5.783) 7.447 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 10.344 -10.344 -0.000) 14.628 0.687 ( 14.075 -14.075 -0.000) 19.905 1.161 ( 22.063 -22.063 -0.000) 31.202 3.085 ( 3.697 -3.697 -0.000) 5.229 3.149 ( 5.601 -5.601 -0.000) 7.921 3.414 ( 7.040 -7.040 -0.000) 9.956 10.154 ( -4.123 4.123 0.000) 5.830 10.194 ( -3.810 3.810 0.000) 5.388 10.306 ( 1.171 -1.171 -0.000) 1.656 10.619 ( -2.596 2.596 0.000) 3.671 10.753 ( 2.509 -2.509 -0.000) 3.548 10.784 ( 3.144 -3.144 -0.000) 4.447 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.000 0.000 13.735) 13.735 0.862 ( -0.000 0.000 13.735) 13.735 1.479 ( -0.000 0.000 25.527) 25.527 3.162 ( -0.000 0.000 6.218) 6.218 3.162 ( -0.000 0.000 6.218) 6.218 3.682 ( -0.000 0.000 14.446) 14.446 10.002 ( 0.000 -0.000 -9.671) 9.671 10.002 ( 0.000 -0.000 -9.671) 9.671 10.380 ( -0.000 0.000 3.178) 3.178 10.658 ( 0.000 -0.000 -1.561) 1.561 10.792 ( -0.000 0.000 3.428) 3.428 10.792 ( -0.000 0.000 3.428) 3.428 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -2.449 2.449 11.672) 12.175 1.046 ( -2.922 2.922 10.769) 11.534 1.836 ( -5.884 5.884 18.539) 20.320 3.256 ( -1.294 1.294 6.057) 6.327 3.288 ( -3.681 3.681 6.506) 8.332 3.843 ( 0.289 -0.289 12.937) 12.943 9.904 ( -1.755 1.755 -8.507) 8.862 9.926 ( -3.476 3.476 -9.122) 10.363 10.440 ( -1.020 1.020 5.501) 5.687 10.591 ( 2.792 -2.792 -2.115) 4.479 10.818 ( 1.415 -1.415 3.825) 4.317 10.892 ( -3.955 3.955 2.813) 6.261 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -4.219 4.219 7.529) 9.607 1.245 ( -3.710 3.710 9.462) 10.819 2.133 ( -4.501 4.501 8.752) 10.822 3.349 ( -0.839 0.839 4.745) 4.891 3.461 ( -3.495 3.495 6.460) 8.134 3.984 ( -1.097 1.097 9.765) 9.888 9.914 ( -5.914 5.914 -4.580) 9.535 9.956 ( -7.035 7.035 -7.346) 12.367 10.495 ( 2.460 -2.460 -2.158) 4.094 10.567 ( -2.471 2.471 7.905) 8.643 10.824 ( 2.143 -2.143 4.806) 5.682 11.017 ( -4.045 4.045 1.429) 5.896 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -4.051 4.051 4.029) 7.004 1.435 ( -3.754 3.754 7.071) 8.842 2.251 ( -0.997 0.997 0.818) 1.630 3.403 ( 0.530 -0.530 3.752) 3.826 3.572 ( 0.740 -0.740 6.165) 6.253 4.138 ( -3.757 3.757 5.789) 7.858 10.065 ( -8.311 8.311 -6.351) 13.360 10.069 ( -9.138 9.138 -1.188) 12.978 10.432 ( 0.678 -0.678 -1.138) 1.488 10.732 ( -2.308 2.308 8.697) 9.289 10.839 ( 1.999 -1.999 6.325) 6.928 11.106 ( -2.835 2.835 -0.584) 4.052 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -2.811 2.811 0.581) 4.017 1.591 ( -3.020 3.020 5.402) 6.887 2.232 ( 0.527 -0.527 -3.444) 3.524 3.422 ( 1.496 -1.496 3.970) 4.499 3.589 ( 3.773 -3.773 6.747) 8.602 4.277 ( -3.661 3.661 1.615) 5.424 10.174 ( -6.890 6.890 -6.486) 11.705 10.249 ( -5.720 5.720 -1.912) 8.311 10.473 ( -4.351 4.351 2.095) 6.501 10.855 ( 0.044 -0.044 6.218) 6.219 10.879 ( 1.697 -1.697 7.362) 7.743 11.138 ( -1.339 1.339 -1.974) 2.735 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.684 0.684 -2.216) 2.418 1.700 ( -0.731 0.731 4.766) 4.876 2.179 ( -0.946 0.946 -4.893) 5.072 3.438 ( 1.403 -1.403 4.835) 5.226 3.574 ( 4.627 -4.627 8.089) 10.404 4.339 ( -1.527 1.527 -1.820) 2.824 10.234 ( -4.698 4.698 -6.438) 9.252 10.304 ( -2.012 2.012 -2.505) 3.790 10.621 ( -3.426 3.426 2.115) 5.287 10.862 ( 2.308 -2.308 0.531) 3.307 10.918 ( 2.559 -2.559 6.725) 7.637 11.142 ( -0.643 0.643 -0.612) 1.096 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 1.996 -1.996 -3.813) 4.745 1.724 ( 3.097 -3.097 3.764) 5.775 2.182 ( -3.500 3.500 -3.745) 6.207 3.471 ( 0.884 -0.884 4.894) 5.051 3.564 ( 4.663 -4.663 8.526) 10.779 4.304 ( 1.365 -1.365 -4.436) 4.837 10.258 ( -3.512 3.512 -5.328) 7.285 10.295 ( -0.071 0.071 -3.528) 3.530 10.591 ( 5.732 -5.732 -2.305) 8.428 10.832 ( 0.109 -0.109 0.738) 0.754 10.900 ( 4.780 -4.780 4.538) 8.142 11.152 ( -0.338 0.338 -0.403) 0.626 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 4.684 -4.684 -4.090) 7.784 1.653 ( 5.856 -5.856 2.941) 8.789 2.224 ( -2.237 2.237 -2.542) 4.058 3.501 ( 1.120 -1.120 3.498) 3.841 3.543 ( 5.058 -5.058 6.648) 9.765 4.171 ( 4.468 -4.468 -5.743) 8.539 10.215 ( 2.423 -2.423 -4.971) 6.038 10.288 ( -3.608 3.608 -3.364) 6.112 10.384 ( 7.178 -7.178 -3.605) 10.772 10.796 ( 7.017 -7.017 2.033) 10.130 10.847 ( 1.106 -1.106 3.883) 4.186 11.131 ( 0.853 -0.853 -2.615) 2.879 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 6.954 -6.954 -2.996) 10.281 1.518 ( 8.304 -8.304 2.443) 11.995 2.185 ( 3.494 -3.494 -2.714) 5.638 3.466 ( 6.062 -6.062 2.515) 8.934 3.488 ( 2.530 -2.530 1.414) 3.847 3.974 ( 6.605 -6.605 -3.867) 10.110 10.091 ( 2.907 -2.907 -3.016) 5.099 10.201 ( 4.686 -4.686 -2.722) 7.165 10.353 ( -4.165 4.165 -1.407) 6.055 10.631 ( 7.559 -7.559 0.517) 10.702 10.874 ( 1.643 -1.643 6.133) 6.558 11.045 ( 2.370 -2.370 -5.100) 6.103 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 8.483 -8.483 -0.000) 11.996 1.305 ( 11.019 -11.019 -0.000) 15.583 1.987 ( 11.209 -11.209 -0.000) 15.852 3.327 ( 6.173 -6.173 -0.000) 8.730 3.412 ( 4.423 -4.423 -0.000) 6.255 3.781 ( 7.531 -7.531 -0.000) 10.651 10.038 ( 0.086 -0.086 -0.000) 0.122 10.108 ( 1.330 -1.330 -0.000) 1.880 10.447 ( -4.263 4.263 0.000) 6.029 10.470 ( 5.934 -5.934 -0.000) 8.392 10.906 ( 1.513 -1.513 -0.000) 2.140 10.907 ( 3.844 -3.844 -0.000) 5.436 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.000 0.000 8.355) 8.355 1.126 ( -0.000 0.000 8.355) 8.355 1.994 ( -0.000 0.000 17.438) 17.438 3.320 ( -0.000 0.000 6.727) 6.727 3.320 ( -0.000 0.000 6.727) 6.727 3.994 ( -0.000 0.000 10.834) 10.834 9.766 ( 0.000 -0.000 -9.616) 9.616 9.766 ( 0.000 -0.000 -9.616) 9.616 10.491 ( -0.000 0.000 6.117) 6.117 10.598 ( 0.000 -0.000 -3.520) 3.520 10.880 ( -0.000 0.000 3.822) 3.822 10.880 ( -0.000 0.000 3.822) 3.822 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -2.470 2.470 5.367) 6.403 1.250 ( -3.125 3.125 5.686) 7.201 2.190 ( -1.015 1.015 11.129) 11.221 3.403 ( -0.262 0.262 6.050) 6.061 3.445 ( -3.525 3.525 6.411) 8.121 4.095 ( 0.744 -0.744 7.732) 7.803 9.710 ( -4.455 4.455 -7.437) 9.747 9.715 ( -4.726 4.726 -8.278) 10.640 10.522 ( 2.054 -2.054 -3.556) 4.592 10.599 ( -2.165 2.165 7.593) 8.187 10.914 ( 0.913 -0.913 4.192) 4.387 10.959 ( -2.515 2.515 2.799) 4.526 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -3.548 3.548 2.164) 5.465 1.397 ( -4.524 4.524 3.157) 7.134 2.280 ( 1.091 -1.091 3.915) 4.209 3.469 ( 0.377 -0.377 5.147) 5.175 3.610 ( -3.372 3.372 5.831) 7.532 4.157 ( -0.141 0.141 4.535) 4.539 9.783 ( -8.108 8.108 -6.846) 13.355 9.812 ( -9.423 9.423 -3.818) 13.862 10.440 ( 1.427 -1.427 -2.430) 3.158 10.763 ( -3.198 3.198 8.043) 9.227 10.945 ( 1.032 -1.032 5.106) 5.310 11.041 ( -2.315 2.315 0.647) 3.337 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -3.295 3.295 -0.518) 4.689 1.539 ( -5.025 5.025 1.794) 7.330 2.244 ( 2.915 -2.915 -0.977) 4.237 3.509 ( 1.181 -1.181 4.770) 5.054 3.722 ( 0.116 -0.116 6.372) 6.374 4.217 ( -2.095 2.095 0.809) 3.072 9.910 ( -8.506 8.506 -6.265) 13.562 10.034 ( -10.620 10.620 -1.475) 15.091 10.415 ( -1.244 1.244 -0.450) 1.816 10.910 ( -1.285 1.285 5.700) 5.982 10.990 ( 0.774 -0.774 5.975) 6.074 11.083 ( -1.688 1.688 -0.875) 2.543 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -1.986 1.986 -2.078) 3.494 1.683 ( -4.861 4.861 2.410) 7.285 2.141 ( 2.828 -2.828 -3.728) 5.468 3.532 ( 1.480 -1.480 4.650) 5.099 3.769 ( 2.906 -2.906 8.169) 9.145 4.262 ( -2.371 2.371 -2.765) 4.346 10.023 ( -6.784 6.784 -5.737) 11.179 10.217 ( -4.959 4.959 -0.650) 7.043 10.509 ( -6.129 6.129 0.859) 8.710 10.917 ( 2.853 -2.853 -1.102) 4.183 11.040 ( 1.252 -1.252 5.724) 5.992 11.127 ( -1.524 1.524 1.492) 2.621 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.187 -0.187 -2.426) 2.441 1.811 ( -1.257 1.257 4.583) 4.916 2.053 ( -1.117 1.117 -5.454) 5.678 3.551 ( 1.247 -1.247 3.915) 4.294 3.784 ( 4.445 -4.445 8.808) 10.821 4.255 ( -0.781 0.781 -4.884) 5.007 10.100 ( -4.901 4.901 -4.299) 8.155 10.272 ( -0.559 0.559 -0.316) 0.852 10.656 ( -2.531 2.531 1.181) 3.768 10.795 ( 2.351 -2.351 -4.595) 5.671 11.049 ( 3.162 -3.162 3.996) 5.997 11.166 ( 0.069 -0.069 1.566) 1.569 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 2.820 -2.820 -1.730) 4.347 1.805 ( 4.399 -4.399 2.420) 6.676 2.100 ( -5.512 5.512 -2.407) 8.158 3.561 ( 1.057 -1.057 2.162) 2.629 3.756 ( 5.669 -5.669 6.033) 10.034 4.185 ( 1.817 -1.817 -4.307) 5.015 10.165 ( -3.981 3.981 -2.095) 6.007 10.241 ( 2.388 -2.388 -1.030) 3.531 10.537 ( 7.865 -7.865 -1.601) 11.238 10.828 ( -3.882 3.882 -0.449) 5.508 10.976 ( 5.816 -5.816 1.653) 8.389 11.156 ( 1.764 -1.764 0.310) 2.514 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 5.290 -5.290 -0.000) 7.481 1.698 ( 5.766 -5.766 -0.000) 8.154 2.187 ( -2.108 2.108 0.000) 2.981 3.545 ( 1.481 -1.481 -0.000) 2.094 3.644 ( 6.656 -6.656 -0.000) 9.412 4.081 ( 4.454 -4.454 -0.000) 6.299 10.153 ( 3.741 -3.741 -0.000) 5.290 10.247 ( -3.956 3.956 0.000) 5.595 10.338 ( 7.492 -7.492 -0.000) 10.596 10.821 ( 7.633 -7.633 -0.000) 10.795 10.901 ( -2.003 2.003 0.000) 2.832 11.091 ( 3.390 -3.390 -0.000) 4.794 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -0.000 0.000 2.819) 2.819 1.259 ( -0.000 0.000 2.819) 2.819 2.311 ( -0.000 0.000 9.260) 9.260 3.473 ( -0.000 0.000 5.938) 5.938 3.473 ( -0.000 0.000 5.938) 5.938 4.181 ( -0.000 0.000 4.792) 4.792 9.560 ( 0.000 -0.000 -7.410) 7.410 9.560 ( 0.000 -0.000 -7.410) 7.410 10.494 ( 0.000 -0.000 -4.991) 4.991 10.664 ( -0.000 0.000 7.994) 7.994 10.971 ( -0.000 0.000 3.715) 3.715 10.971 ( -0.000 0.000 3.715) 3.715 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -2.131 2.131 0.244) 3.023 1.318 ( -3.177 3.177 0.267) 4.501 2.376 ( 1.918 -1.918 4.810) 5.522 3.538 ( 0.177 -0.177 5.165) 5.171 3.585 ( -3.419 3.419 5.161) 7.072 4.212 ( 0.785 -0.785 2.342) 2.591 9.543 ( -5.068 5.068 -5.925) 9.299 9.560 ( -6.452 6.452 -5.072) 10.440 10.425 ( 0.577 -0.577 -4.276) 4.354 10.788 ( -2.237 2.237 7.732) 8.354 11.011 ( 0.191 -0.191 3.731) 3.740 11.023 ( -0.754 0.754 2.479) 2.699 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -3.178 3.178 -1.498) 4.738 1.413 ( -5.237 5.237 -1.170) 7.498 2.336 ( 4.169 -4.169 1.022) 5.984 3.586 ( 0.631 -0.631 4.332) 4.423 3.736 ( -3.954 3.954 4.682) 7.292 4.208 ( 0.641 -0.641 0.114) 0.914 9.640 ( -7.970 7.970 -4.911) 12.295 9.736 ( -11.477 11.477 -2.437) 16.412 10.383 ( -0.530 0.530 -2.207) 2.331 10.933 ( -2.427 2.427 5.832) 6.767 11.053 ( -0.348 0.348 0.470) 0.680 11.057 ( -0.157 0.157 3.992) 3.998 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -3.018 3.018 -1.883) 4.665 1.543 ( -6.750 6.750 -0.795) 9.580 2.218 ( 5.310 -5.310 -1.009) 7.577 3.612 ( 1.053 -1.053 3.428) 3.737 3.875 ( -2.019 2.019 6.211) 6.836 4.186 ( -0.265 0.265 -3.052) 3.075 9.783 ( -8.090 8.090 -4.000) 12.119 10.005 ( -11.546 11.546 -0.877) 16.352 10.407 ( -2.849 2.849 -0.261) 4.037 10.974 ( 2.396 -2.396 -0.010) 3.389 11.099 ( -2.467 2.467 2.000) 4.022 11.109 ( -0.171 0.171 3.657) 3.665 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -1.709 1.709 -1.227) 2.711 1.716 ( -7.725 7.725 0.580) 10.941 2.073 ( 5.247 -5.247 -1.624) 7.596 3.617 ( 1.230 -1.230 2.035) 2.678 3.966 ( 2.088 -2.088 7.785) 8.326 4.154 ( -1.980 1.980 -5.907) 6.537 9.922 ( -6.634 6.634 -2.327) 9.667 10.213 ( -5.483 5.483 0.079) 7.754 10.519 ( -6.505 6.505 0.129) 9.200 10.869 ( 5.055 -5.055 -1.629) 7.332 11.137 ( 1.046 -1.046 2.165) 2.621 11.167 ( -1.377 1.377 1.118) 2.245 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.443 -0.443 -0.000) 0.627 1.915 ( -7.909 7.909 0.000) 11.185 1.936 ( 5.007 -5.007 -0.000) 7.081 3.601 ( 1.168 -1.168 -0.000) 1.651 3.926 ( 4.986 -4.986 -0.000) 7.051 4.162 ( -1.290 1.290 0.000) 1.825 10.046 ( -5.017 5.017 0.000) 7.095 10.272 ( 0.022 -0.022 -0.000) 0.031 10.689 ( -6.832 6.832 0.000) 9.662 10.710 ( 7.054 -7.054 -0.000) 9.976 11.098 ( 3.419 -3.419 -0.000) 4.835 11.187 ( 0.333 -0.333 -0.000) 0.471 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.000 -0.000 -1.351) 1.351 1.271 ( 0.000 -0.000 -1.351) 1.351 2.453 ( -0.000 0.000 3.111) 3.111 3.598 ( -0.000 0.000 4.332) 4.332 3.598 ( -0.000 0.000 4.332) 4.332 4.239 ( -0.000 0.000 0.650) 0.650 9.419 ( 0.000 -0.000 -4.308) 4.308 9.419 ( 0.000 -0.000 -4.308) 4.308 10.375 ( 0.000 -0.000 -4.558) 4.558 10.849 ( -0.000 0.000 6.930) 6.930 11.050 ( -0.000 0.000 2.755) 2.755 11.050 ( -0.000 0.000 2.755) 2.755 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -2.047 2.047 -1.934) 3.482 1.289 ( -3.162 3.162 -1.933) 4.872 2.441 ( 3.054 -3.054 1.060) 4.446 3.640 ( 0.204 -0.204 3.142) 3.155 3.685 ( -3.403 3.403 3.112) 5.732 4.230 ( 0.925 -0.925 -0.259) 1.334 9.436 ( -4.776 4.776 -2.979) 7.381 9.470 ( -7.527 7.527 -2.429) 10.918 10.335 ( -0.685 0.685 -2.963) 3.117 10.945 ( -1.765 1.765 4.900) 5.499 11.072 ( 0.546 -0.546 1.492) 1.680 11.084 ( -0.458 0.458 2.221) 2.313 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -3.196 3.196 -1.263) 4.693 1.376 ( -5.712 5.712 -1.157) 8.160 2.344 ( 5.263 -5.263 -0.031) 7.443 3.661 ( 0.512 -0.512 1.737) 1.881 3.824 ( -5.308 5.308 2.236) 7.832 4.189 ( 1.871 -1.871 -0.946) 2.811 9.558 ( -7.455 7.455 -1.795) 10.695 9.697 ( -12.321 12.321 -0.828) 17.444 10.343 ( -1.986 1.986 -0.919) 2.955 11.022 ( 0.261 -0.261 1.426) 1.473 11.070 ( -0.790 0.790 0.895) 1.431 11.124 ( -0.924 0.924 1.517) 2.002 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -3.029 3.029 0.000) 4.284 1.529 ( -7.481 7.481 0.000) 10.579 2.205 ( 6.024 -6.024 -0.000) 8.520 3.655 ( 0.909 -0.909 -0.000) 1.286 3.978 ( -5.724 5.724 0.000) 8.096 4.119 ( 3.135 -3.135 -0.000) 4.433 9.733 ( -7.821 7.821 0.000) 11.061 9.994 ( -11.936 11.936 0.000) 16.880 10.403 ( -3.461 3.461 0.000) 4.894 10.966 ( 3.671 -3.671 -0.000) 5.192 11.128 ( -2.357 2.357 0.000) 3.333 11.154 ( -0.524 0.524 0.000) 0.741 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 0.000 -0.000 -1.369) 1.369 1.229 ( 0.000 -0.000 -1.369) 1.369 2.488 ( -0.000 0.000 0.394) 0.394 3.671 ( -0.000 0.000 1.635) 1.635 3.671 ( -0.000 0.000 1.635) 1.635 4.238 ( 0.000 -0.000 -0.262) 0.262 9.352 ( 0.000 -0.000 -1.355) 1.355 9.352 ( 0.000 -0.000 -1.355) 1.355 10.294 ( 0.000 -0.000 -1.858) 1.858 10.970 ( -0.000 0.000 2.747) 2.747 11.096 ( -0.000 0.000 1.020) 1.020 11.096 ( -0.000 0.000 1.020) 1.020 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -2.093 2.093 0.000) 2.960 1.260 ( -3.231 3.231 0.000) 4.569 2.450 ( 3.279 -3.279 -0.000) 4.637 3.679 ( 0.161 -0.161 -0.000) 0.228 3.724 ( -3.522 3.522 0.000) 4.981 4.223 ( 1.132 -1.132 -0.000) 1.601 9.401 ( -4.552 4.552 0.000) 6.437 9.442 ( -7.839 7.839 0.000) 11.085 10.297 ( -1.174 1.174 0.000) 1.661 11.005 ( -1.472 1.472 0.000) 2.082 11.090 ( 0.994 -0.994 -0.000) 1.406 11.111 ( -0.721 0.721 0.000) 1.019 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -0.000 1.794 13.676) 13.793 1.020 ( -0.000 11.328 12.531) 16.893 1.676 ( -0.000 13.269 19.660) 23.719 3.206 ( -0.000 3.634 6.189) 7.177 3.262 ( -0.000 7.059 4.673) 8.465 3.683 ( -0.000 0.972 13.324) 13.359 10.017 ( 0.000 1.120 -7.001) 7.090 10.046 ( 0.000 3.114 -7.338) 7.972 10.388 ( -0.000 1.196 4.974) 5.116 10.569 ( 0.000 -5.385 -1.761) 5.666 10.826 ( -0.000 2.648 3.482) 4.374 10.851 ( -0.000 3.028 2.467) 3.905 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -4.304 3.237 10.905) 12.162 1.274 ( 2.216 11.286 9.629) 15.000 2.033 ( -4.692 8.642 10.991) 14.748 3.330 ( 0.703 4.699 5.365) 7.167 3.406 ( -1.535 4.951 5.043) 7.232 3.857 ( -1.880 2.403 10.953) 11.370 9.988 ( -1.783 4.681 -3.907) 6.353 10.057 ( -3.863 6.677 -4.893) 9.135 10.479 ( -0.371 -5.268 -1.908) 5.615 10.495 ( -0.371 3.377 7.293) 8.045 10.829 ( 6.460 1.760 3.355) 7.489 10.980 ( -5.863 3.222 2.186) 7.038 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -5.730 3.113 7.936) 10.271 1.468 ( 2.297 9.309 6.835) 11.775 2.224 ( -3.196 2.281 2.297) 4.549 3.410 ( 3.260 4.028 3.112) 6.045 3.510 ( 1.214 0.529 5.741) 5.892 4.053 ( -4.928 4.574 7.534) 10.098 10.084 ( -6.277 7.323 -1.470) 9.757 10.169 ( -4.895 9.836 -2.245) 11.214 10.404 ( -1.878 -4.805 -1.533) 5.382 10.653 ( -0.002 4.723 8.973) 10.140 10.815 ( 5.650 1.038 4.236) 7.138 11.095 ( -4.373 2.365 0.691) 5.019 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -5.394 2.074 4.587) 7.378 1.606 ( 2.066 6.670 4.483) 8.298 2.246 ( -1.881 -1.571 -2.745) 3.680 3.430 ( 4.748 2.445 2.258) 5.798 3.531 ( 4.854 -1.677 5.915) 7.834 4.237 ( -5.137 3.924 3.595) 7.397 10.217 ( -7.111 5.002 -3.920) 9.537 10.312 ( -3.116 5.196 -2.600) 6.593 10.422 ( -5.401 3.325 3.628) 7.306 10.787 ( 1.994 2.267 6.194) 6.891 10.834 ( 3.476 1.465 6.630) 7.627 11.151 ( -2.260 0.818 -1.101) 2.644 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -3.340 0.647 0.601) 3.454 1.682 ( 2.549 2.757 3.203) 4.935 2.207 ( -2.819 -1.343 -4.040) 5.106 3.423 ( 4.458 0.822 3.031) 5.453 3.517 ( 6.625 -0.972 6.592) 9.397 4.340 ( -3.007 1.410 -0.049) 3.321 10.274 ( -5.733 1.387 -5.195) 7.860 10.337 ( -3.199 0.507 -2.831) 4.302 10.601 ( -2.936 5.275 3.199) 6.832 10.811 ( 1.550 -0.897 1.996) 2.681 10.894 ( 4.669 0.966 6.678) 8.206 11.153 ( -0.914 -0.076 -1.510) 1.767 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -0.000 1.242 9.316) 9.398 1.258 ( -0.000 9.677 7.235) 12.083 2.067 ( -0.000 5.050 12.810) 13.769 3.365 ( -0.000 3.673 6.794) 7.723 3.385 ( -0.000 4.754 5.526) 7.290 3.977 ( -0.000 -0.912 10.402) 10.442 9.838 ( 0.000 5.664 -7.634) 9.505 9.867 ( -0.000 7.970 -7.388) 10.867 10.524 ( 0.000 -5.328 -2.238) 5.779 10.535 ( -0.000 3.554 7.212) 8.041 10.906 ( -0.000 1.499 2.278) 2.727 10.915 ( -0.000 2.803 3.839) 4.753 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -3.619 2.310 6.460) 7.757 1.438 ( 0.624 9.684 4.059) 10.519 2.219 ( -1.088 0.791 4.918) 5.099 3.454 ( 3.433 3.669 5.051) 7.125 3.542 ( -3.148 3.796 5.968) 7.742 4.080 ( -1.065 0.179 7.102) 7.183 9.876 ( -4.415 8.968 -5.342) 11.334 9.940 ( -3.069 12.820 -4.555) 13.947 10.436 ( -0.093 -4.853 -1.629) 5.120 10.691 ( -0.933 5.165 8.417) 9.920 10.909 ( 3.247 0.058 3.222) 4.575 11.026 ( -3.412 3.024 1.859) 4.924 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -4.657 2.180 3.028) 5.968 1.576 ( 0.427 8.274 2.375) 8.619 2.232 ( -0.342 -3.042 -1.030) 3.230 3.497 ( 4.384 2.292 4.218) 6.501 3.655 ( 1.035 0.532 6.164) 6.273 4.185 ( -3.464 2.193 3.186) 5.192 9.997 ( -6.422 9.029 -5.026) 12.166 10.120 ( -4.459 14.297 -1.929) 15.100 10.392 ( -2.457 -2.133 0.064) 3.255 10.848 ( 0.186 2.856 6.605) 7.198 10.922 ( 0.859 -0.356 4.664) 4.756 11.100 ( -1.425 2.463 0.187) 2.851 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -3.675 1.325 -0.353) 3.922 1.688 ( 0.100 6.017 2.716) 6.603 2.159 ( -0.808 -3.885 -4.138) 5.733 3.513 ( 4.580 1.038 4.394) 6.431 3.690 ( 4.470 -1.583 7.226) 8.643 4.272 ( -3.779 2.028 -0.711) 4.347 10.100 ( -5.489 6.261 -5.299) 9.869 10.257 ( -1.558 4.956 -1.636) 5.447 10.491 ( -6.593 6.963 1.829) 9.762 10.869 ( -0.301 -4.730 0.667) 4.786 10.997 ( 2.100 1.590 6.054) 6.602 11.133 ( 0.142 1.765 0.351) 1.805 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -1.134 -0.125 -2.617) 2.855 1.767 ( 1.131 0.518 3.862) 4.057 2.097 ( -3.337 0.223 -4.994) 6.011 3.524 ( 3.790 0.241 4.772) 6.099 3.696 ( 5.751 -2.358 8.035) 10.159 4.296 ( -1.999 0.229 -3.546) 4.077 10.151 ( -4.492 2.628 -4.726) 7.030 10.282 ( -0.900 0.785 -1.392) 1.834 10.645 ( -1.396 1.554 0.655) 2.189 10.792 ( -2.432 -3.725 -3.341) 5.564 11.025 ( 4.590 -0.565 4.280) 6.301 11.152 ( 0.524 0.204 1.314) 1.429 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 2.101 -1.998 -3.229) 4.340 1.749 ( 2.506 -5.675 2.712) 6.771 2.136 ( -4.582 4.671 -2.799) 7.117 3.539 ( 2.804 -0.565 4.328) 5.188 3.685 ( 6.090 -3.039 6.887) 9.683 4.240 ( 1.062 -1.874 -4.915) 5.366 10.157 ( -4.245 -2.649 -3.655) 6.196 10.275 ( 0.103 1.142 -1.649) 2.008 10.508 ( 3.201 -11.522 -4.075) 12.633 10.832 ( -2.087 2.989 0.245) 3.654 10.973 ( 6.631 -3.281 1.993) 7.662 11.149 ( 0.868 -1.428 0.392) 1.717 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 5.441 -3.666 -2.396) 6.985 1.657 ( 3.414 -7.971 1.572) 8.813 2.202 ( -1.600 2.546 -1.332) 3.289 3.537 ( 2.702 -2.011 3.070) 4.557 3.626 ( 6.395 -4.435 2.587) 8.201 4.121 ( 4.846 -2.921 -3.541) 6.675 10.091 ( -2.665 -7.915 -2.921) 8.848 10.262 ( 0.206 -10.367 -0.848) 10.404 10.316 ( 1.104 2.298 -2.874) 3.842 10.828 ( 7.749 -5.874 1.085) 9.784 10.896 ( 0.458 1.323 1.520) 2.067 11.099 ( 2.155 -2.897 -1.557) 3.932 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 8.466 -4.373 -0.000) 9.529 1.508 ( 5.755 -9.904 -0.000) 11.454 2.176 ( 4.555 -3.041 -0.000) 5.477 3.486 ( 6.854 -6.182 -0.000) 9.230 3.495 ( 3.264 -3.417 -0.000) 4.725 3.988 ( 8.318 -2.423 -0.000) 8.664 10.005 ( -2.855 -7.444 -0.000) 7.973 10.107 ( -1.171 -10.983 -0.000) 11.045 10.379 ( -1.486 6.248 0.000) 6.423 10.653 ( 8.708 -6.149 -0.000) 10.660 10.926 ( 0.248 0.072 0.000) 0.258 11.000 ( 3.816 -4.005 -0.000) 5.532 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.000 2.154 3.301) 3.942 1.365 ( -0.000 7.935 1.826) 8.143 2.292 ( -0.000 -1.672 6.339) 6.556 3.518 ( -0.000 3.153 5.387) 6.242 3.519 ( -0.000 3.735 5.927) 7.006 4.160 ( -0.000 -1.397 4.810) 5.009 9.668 ( -0.000 8.452 -6.424) 10.616 9.705 ( -0.000 11.597 -5.933) 13.027 10.457 ( 0.000 -2.957 -3.324) 4.449 10.721 ( -0.000 4.503 8.051) 9.225 10.964 ( -0.000 -0.759 2.526) 2.637 11.005 ( -0.000 2.653 3.564) 4.443 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -2.842 2.765 0.612) 4.013 1.478 ( -0.922 8.759 -0.345) 8.814 2.291 ( 0.987 -5.040 1.532) 5.359 3.573 ( 3.886 2.586 4.784) 6.684 3.677 ( -3.622 3.754 5.165) 7.341 4.187 ( -0.458 -0.824 1.993) 2.204 9.747 ( -4.076 11.019 -5.134) 12.821 9.846 ( -4.300 16.193 -3.342) 17.084 10.395 ( -0.481 -2.056 -1.795) 2.771 10.879 ( -0.740 4.715 6.978) 8.455 10.974 ( -1.184 -2.494 2.141) 3.494 11.076 ( 0.393 3.033 2.353) 3.859 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -3.639 2.318 -1.398) 4.536 1.595 ( -2.151 8.903 -0.395) 9.168 2.199 ( 1.756 -6.945 -1.423) 7.304 3.603 ( 4.268 1.678 4.300) 6.287 3.801 ( -0.739 1.289 6.074) 6.253 4.203 ( -2.047 0.415 -1.471) 2.555 9.875 ( -4.855 10.356 -4.706) 12.368 10.078 ( -5.475 15.193 -1.502) 16.219 10.393 ( -3.409 0.696 -0.013) 3.479 10.930 ( -0.438 -4.929 0.676) 4.995 11.040 ( -1.677 2.406 4.604) 5.459 11.125 ( 1.293 2.936 1.908) 3.733 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -2.758 1.041 -2.025) 3.576 1.736 ( -3.256 8.215 1.296) 8.931 2.068 ( 1.329 -6.615 -3.049) 7.404 3.616 ( 4.183 1.047 3.647) 5.647 3.870 ( 2.332 -1.889 7.687) 8.252 4.207 ( -2.941 1.065 -4.591) 5.555 9.986 ( -4.162 7.597 -3.779) 9.451 10.237 ( -1.695 5.323 -0.212) 5.591 10.514 ( -7.230 7.436 0.301) 10.376 10.836 ( 0.212 -9.087 -2.384) 9.397 11.110 ( 1.212 0.312 3.310) 3.538 11.166 ( 0.452 1.773 1.653) 2.466 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -0.554 -0.780 -1.454) 1.740 1.863 ( 0.141 -1.580 4.117) 4.412 1.978 ( -3.482 2.919 -4.707) 6.543 3.615 ( 3.637 0.687 2.215) 4.313 3.877 ( 4.224 -4.688 5.984) 8.697 4.189 ( -1.637 0.549 -4.381) 4.709 10.067 ( -3.714 3.899 -1.981) 5.738 10.270 ( 0.246 -0.054 0.078) 0.263 10.644 ( 1.146 -9.077 -0.469) 9.161 10.710 ( -5.369 4.291 -2.200) 7.217 11.096 ( 3.840 -2.527 1.541) 4.848 11.184 ( 0.733 -0.366 0.857) 1.185 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.422 -2.609 -0.000) 3.560 1.788 ( 2.026 -7.439 -0.000) 7.710 2.097 ( -4.661 6.794 0.000) 8.239 3.595 ( 3.046 0.218 0.000) 3.054 3.790 ( 5.329 -6.248 -0.000) 8.212 4.160 ( 1.584 -1.053 -0.000) 1.902 10.112 ( -3.927 -3.074 -0.000) 4.987 10.258 ( 1.823 1.994 0.000) 2.702 10.450 ( 2.167 -14.353 -0.000) 14.516 10.833 ( -3.575 5.054 0.000) 6.191 10.996 ( 6.470 -5.170 -0.000) 8.282 11.156 ( 2.021 -2.296 -0.000) 3.059 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -0.000 2.539 -1.256) 2.833 1.361 ( -0.000 7.030 -1.601) 7.210 2.387 ( 0.000 -5.239 2.033) 5.619 3.636 ( -0.000 2.722 4.341) 5.124 3.641 ( -0.000 3.492 4.126) 5.406 4.218 ( 0.000 -1.554 0.557) 1.651 9.540 ( -0.000 9.446 -4.135) 10.311 9.590 ( -0.000 13.532 -3.677) 14.023 10.375 ( 0.000 -0.206 -3.264) 3.271 10.900 ( -0.000 3.921 6.417) 7.520 11.022 ( 0.000 -2.463 2.194) 3.298 11.079 ( -0.000 2.264 2.555) 3.414 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -2.609 2.883 -1.873) 4.316 1.446 ( -1.666 8.993 -1.686) 9.300 2.307 ( 1.963 -7.698 0.063) 7.944 3.672 ( 3.888 2.540 3.224) 5.653 3.784 ( -4.877 4.320 3.669) 7.477 4.191 ( 0.356 -2.061 -1.091) 2.359 9.646 ( -2.896 11.540 -3.106) 12.297 9.783 ( -5.637 17.415 -1.829) 18.396 10.355 ( -1.262 0.624 -1.350) 1.951 10.993 ( 0.427 -2.757 1.773) 3.306 11.030 ( -2.274 1.851 3.131) 4.289 11.129 ( 0.665 2.526 1.814) 3.180 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -3.597 2.220 -1.253) 4.409 1.578 ( -3.482 10.154 -0.621) 10.752 2.173 ( 2.935 -8.648 -0.632) 9.155 3.681 ( 4.130 1.915 1.865) 4.920 3.938 ( -4.320 3.458 4.776) 7.310 4.133 ( 0.408 -2.327 -3.500) 4.223 9.792 ( -3.769 10.741 -1.921) 11.544 10.052 ( -6.467 15.634 -0.577) 16.928 10.392 ( -3.990 2.091 -0.038) 4.504 10.926 ( 0.544 -7.562 -0.405) 7.593 11.117 ( -1.670 2.352 1.661) 3.329 11.167 ( 0.641 2.021 1.137) 2.406 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -2.738 0.846 0.000) 2.866 1.752 ( -5.154 10.323 0.000) 11.538 2.029 ( 2.862 -8.446 -0.000) 8.918 3.663 ( 4.076 1.276 0.000) 4.271 4.023 ( 3.069 -4.870 -0.000) 5.756 4.091 ( -4.587 3.534 0.000) 5.791 9.938 ( -3.668 8.041 0.000) 8.838 10.237 ( -2.177 5.847 0.000) 6.240 10.516 ( -7.350 7.254 0.000) 10.327 10.801 ( 1.301 -10.551 -0.000) 10.630 11.150 ( 0.564 -0.286 -0.000) 0.632 11.187 ( 0.295 1.295 0.000) 1.328 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 0.000 2.608 -1.338) 2.931 1.319 ( -0.000 7.120 -1.272) 7.232 2.409 ( 0.000 -6.312 0.208) 6.315 3.710 ( 0.000 3.135 1.505) 3.477 3.714 ( -0.000 3.257 1.870) 3.756 4.213 ( -0.000 -2.099 -0.479) 2.153 9.473 ( 0.000 9.464 -1.408) 9.568 9.531 ( -0.000 14.165 -1.222) 14.218 10.316 ( -0.000 1.495 -1.372) 2.029 11.009 ( 0.000 3.038 2.449) 3.902 11.060 ( -0.000 -3.208 0.879) 3.327 11.122 ( 0.000 1.959 0.935) 2.171 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -2.695 2.875 0.000) 3.940 1.422 ( -1.833 9.359 0.000) 9.537 2.306 ( 2.245 -8.303 -0.000) 8.601 3.713 ( 3.882 2.712 0.000) 4.736 3.834 ( -5.916 5.195 0.000) 7.873 4.170 ( 1.074 -3.244 -0.000) 3.418 9.607 ( -2.359 11.509 0.000) 11.748 9.761 ( -6.131 17.649 0.000) 18.684 10.338 ( -1.655 1.690 0.000) 2.365 11.009 ( 0.644 -5.116 -0.000) 5.156 11.073 ( -1.639 2.934 0.000) 3.361 11.152 ( 0.088 2.214 0.000) 2.216 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.000 3.135 3.603) 4.776 1.583 ( -0.000 9.409 0.888) 9.451 2.226 ( 0.000 -3.982 0.371) 3.999 3.584 ( -0.000 1.670 4.223) 4.541 3.640 ( -0.000 6.006 5.737) 8.305 4.139 ( -0.000 0.102 4.015) 4.016 9.915 ( -0.000 10.908 -4.328) 11.736 10.062 ( -0.000 16.940 -2.327) 17.099 10.361 ( 0.000 -4.789 -0.389) 4.805 10.856 ( -0.000 6.214 7.850) 10.012 10.925 ( 0.000 -2.646 -0.145) 2.650 11.083 ( -0.000 3.532 3.045) 4.664 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -2.028 2.428 0.522) 3.206 1.695 ( 0.259 8.892 0.232) 8.899 2.143 ( -0.404 -7.223 -2.673) 7.712 3.622 ( 3.445 0.771 4.394) 5.637 3.765 ( 1.543 4.190 5.153) 6.818 4.185 ( -2.653 0.471 0.389) 2.722 10.003 ( -2.224 8.737 -4.064) 9.889 10.247 ( 0.829 12.068 -1.090) 12.146 10.346 ( -4.680 2.274 0.930) 5.285 10.864 ( -0.085 -5.491 -1.472) 5.686 11.010 ( -0.225 4.503 5.803) 7.349 11.147 ( 0.606 2.544 1.852) 3.204 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -2.651 0.894 -1.785) 3.318 1.794 ( 1.092 6.144 1.574) 6.436 2.028 ( -2.285 -5.921 -4.132) 7.574 3.634 ( 4.589 0.220 4.749) 6.607 3.823 ( 4.651 1.376 5.413) 7.268 4.217 ( -4.167 0.306 -2.921) 5.098 10.060 ( -2.911 3.162 -3.702) 5.673 10.274 ( 0.502 0.445 0.117) 0.681 10.547 ( -5.401 12.341 0.369) 13.477 10.751 ( -1.080 -9.077 -4.177) 10.050 11.097 ( 1.523 1.601 3.620) 4.241 11.175 ( 1.150 0.991 1.257) 1.971 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 2.943 -1.239) 3.193 1.571 ( -0.000 9.865 -1.403) 9.964 2.220 ( -0.000 -8.378 -0.531) 8.395 3.695 ( 0.000 1.550 4.937) 5.174 3.753 ( -0.000 5.562 3.654) 6.654 4.179 ( -0.000 -1.496 -0.457) 1.564 9.814 ( 0.000 11.974 -3.764) 12.552 10.005 ( 0.000 19.704 -2.259) 19.833 10.352 ( -0.000 -1.951 -0.463) 2.005 10.924 ( -0.000 -5.912 0.091) 5.913 11.013 ( 0.000 4.995 5.097) 7.136 11.143 ( 0.000 2.699 1.945) 3.327 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -1.981 1.948 -2.059) 3.458 1.686 ( -0.986 10.549 -0.686) 10.618 2.092 ( 0.531 -9.960 -1.472) 10.082 3.734 ( 4.834 1.800 4.290) 6.709 3.875 ( -1.930 3.326 4.231) 5.718 4.145 ( -1.555 -1.634 -3.389) 4.071 9.915 ( -1.565 9.294 -2.918) 9.866 10.219 ( 0.354 15.485 -1.040) 15.524 10.361 ( -4.573 2.031 0.383) 5.018 10.826 ( -0.481 -9.859 -1.430) 9.973 11.112 ( -0.277 3.031 2.712) 4.076 11.184 ( 0.547 1.690 1.134) 2.107 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -2.702 0.285 -1.476) 3.092 1.828 ( -1.718 9.519 1.100) 9.735 1.950 ( -0.028 -8.902 -2.122) 9.152 3.732 ( 5.816 1.715 2.580) 6.590 3.949 ( 1.574 -2.383 5.141) 5.881 4.114 ( -4.098 0.798 -5.028) 6.536 9.993 ( -2.364 3.998 -1.590) 4.910 10.284 ( 1.370 2.014 0.469) 2.480 10.544 ( -6.265 12.128 -0.250) 13.652 10.665 ( -0.563 -14.078 -2.315) 14.278 11.150 ( 0.894 0.011 1.015) 1.352 11.200 ( 0.624 0.433 0.589) 0.961 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -1.742 -1.397 -0.000) 2.233 1.810 ( 0.140 -9.783 -0.000) 9.784 1.998 ( -3.148 10.033 0.000) 10.515 3.697 ( 5.464 1.122 0.000) 5.579 3.893 ( 3.230 -5.870 -0.000) 6.700 4.147 ( -2.586 1.452 0.000) 2.966 10.023 ( -3.337 -3.222 -0.000) 4.639 10.292 ( 1.275 1.989 0.000) 2.363 10.462 ( -0.630 -17.424 -0.000) 17.435 10.737 ( -4.139 9.481 0.000) 10.345 11.113 ( 3.262 -2.990 -0.000) 4.425 11.191 ( 1.012 -1.047 -0.000) 1.457 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 2.757 -1.366) 3.077 1.539 ( -0.000 10.675 -0.892) 10.712 2.209 ( 0.000 -9.974 -0.331) 9.979 3.800 ( 0.000 3.255 3.059) 4.466 3.812 ( -0.000 5.151 1.245) 5.300 4.143 ( -0.000 -3.571 -1.643) 3.931 9.748 ( 0.000 12.034 -1.512) 12.128 9.965 ( -0.000 20.537 -0.942) 20.558 10.342 ( -0.000 0.153 -0.270) 0.311 10.928 ( -0.000 -8.254 0.133) 8.255 11.095 ( 0.000 3.623 1.711) 4.007 11.175 ( 0.000 2.105 0.687) 2.215 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -2.109 1.720 0.000) 2.721 1.676 ( -1.421 11.384 0.000) 11.472 2.074 ( 0.933 -10.718 -0.000) 10.759 3.790 ( 6.328 3.287 0.000) 7.131 3.953 ( -6.582 4.532 0.000) 7.991 4.072 ( 1.021 -4.881 -0.000) 4.987 9.878 ( -1.280 9.446 0.000) 9.532 10.206 ( -0.176 16.644 0.000) 16.645 10.365 ( -4.307 2.065 0.000) 4.777 10.807 ( -0.164 -11.835 -0.000) 11.837 11.144 ( -0.411 2.221 0.000) 2.259 11.198 ( 0.252 1.298 0.000) 1.322 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 1.46e-03 1.46e-03 5.87e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 0.761 -1.617) 1.787 1.807 ( -0.000 11.436 -0.154) 11.437 1.950 ( -0.000 -11.379 -0.949) 11.418 3.840 ( 0.000 -0.294 5.586) 5.593 3.944 ( -0.000 5.657 1.061) 5.756 4.051 ( -0.000 -3.928 -4.582) 6.036 9.963 ( 0.000 3.792 -1.450) 4.060 10.321 ( 0.000 -1.124 0.904) 1.443 10.443 ( -0.000 18.367 -0.612) 18.377 10.656 ( -0.000 -14.433 -2.152) 14.592 11.158 ( 0.000 1.219 0.759) 1.436 11.208 ( 0.000 0.496 0.377) 0.623 =================== 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 59.513 59.513 59.513 0.000 -0.000 -0.000 3/26364 20.0 27.502 27.502 27.502 0.000 -0.000 -0.000 3/26364 30.0 17.321 17.321 17.321 0.000 -0.000 -0.000 3/26364 40.0 12.056 12.056 12.056 0.000 -0.000 -0.000 3/26364 50.0 9.187 9.187 9.187 0.000 -0.000 -0.000 3/26364 60.0 7.431 7.431 7.431 0.000 -0.000 -0.000 3/26364 70.0 6.244 6.244 6.244 0.000 -0.000 -0.000 3/26364 80.0 5.384 5.384 5.384 0.000 -0.000 -0.000 3/26364 90.0 4.731 4.731 4.731 0.000 -0.000 -0.000 3/26364 100.0 4.219 4.219 4.219 0.000 -0.000 -0.000 3/26364 110.0 3.807 3.807 3.807 0.000 -0.000 -0.000 3/26364 120.0 3.470 3.470 3.470 0.000 -0.000 -0.000 3/26364 130.0 3.190 3.190 3.190 0.000 -0.000 -0.000 3/26364 140.0 2.953 2.953 2.953 0.000 -0.000 -0.000 3/26364 150.0 2.751 2.751 2.751 0.000 -0.000 -0.000 3/26364 160.0 2.577 2.577 2.577 0.000 -0.000 -0.000 3/26364 170.0 2.424 2.424 2.424 0.000 -0.000 -0.000 3/26364 180.0 2.291 2.291 2.291 0.000 -0.000 -0.000 3/26364 190.0 2.172 2.172 2.172 0.000 -0.000 -0.000 3/26364 200.0 2.066 2.066 2.066 0.000 -0.000 -0.000 3/26364 210.0 1.970 1.970 1.970 0.000 -0.000 -0.000 3/26364 220.0 1.884 1.884 1.884 0.000 -0.000 -0.000 3/26364 230.0 1.805 1.805 1.805 0.000 -0.000 -0.000 3/26364 240.0 1.734 1.734 1.734 0.000 -0.000 -0.000 3/26364 250.0 1.668 1.668 1.668 0.000 -0.000 -0.000 3/26364 260.0 1.607 1.607 1.607 0.000 -0.000 -0.000 3/26364 270.0 1.551 1.551 1.551 0.000 -0.000 -0.000 3/26364 280.0 1.499 1.499 1.499 0.000 -0.000 -0.000 3/26364 290.0 1.451 1.451 1.451 0.000 -0.000 -0.000 3/26364 300.0 1.406 1.406 1.406 0.000 -0.000 -0.000 3/26364 310.0 1.363 1.363 1.363 0.000 -0.000 -0.000 3/26364 320.0 1.324 1.324 1.324 0.000 -0.000 -0.000 3/26364 330.0 1.287 1.287 1.287 0.000 -0.000 -0.000 3/26364 340.0 1.251 1.251 1.251 0.000 -0.000 -0.000 3/26364 350.0 1.218 1.218 1.218 0.000 -0.000 -0.000 3/26364 360.0 1.187 1.187 1.187 0.000 -0.000 -0.000 3/26364 370.0 1.158 1.158 1.158 0.000 -0.000 -0.000 3/26364 380.0 1.129 1.129 1.129 0.000 -0.000 -0.000 3/26364 390.0 1.103 1.103 1.103 0.000 -0.000 -0.000 3/26364 400.0 1.077 1.077 1.077 0.000 -0.000 -0.000 3/26364 410.0 1.053 1.053 1.053 0.000 -0.000 -0.000 3/26364 420.0 1.030 1.030 1.030 0.000 -0.000 -0.000 3/26364 430.0 1.008 1.008 1.008 0.000 -0.000 -0.000 3/26364 440.0 0.987 0.987 0.987 0.000 -0.000 -0.000 3/26364 450.0 0.967 0.967 0.967 0.000 -0.000 -0.000 3/26364 460.0 0.948 0.948 0.948 0.000 -0.000 -0.000 3/26364 470.0 0.929 0.929 0.929 0.000 -0.000 -0.000 3/26364 480.0 0.912 0.912 0.912 0.000 -0.000 -0.000 3/26364 490.0 0.895 0.895 0.895 0.000 -0.000 -0.000 3/26364 500.0 0.878 0.878 0.878 0.000 -0.000 -0.000 3/26364 510.0 0.862 0.862 0.862 0.000 -0.000 -0.000 3/26364 520.0 0.847 0.847 0.847 0.000 -0.000 -0.000 3/26364 530.0 0.833 0.833 0.833 0.000 -0.000 -0.000 3/26364 540.0 0.819 0.819 0.819 0.000 -0.000 -0.000 3/26364 550.0 0.805 0.805 0.805 0.000 -0.000 -0.000 3/26364 560.0 0.792 0.792 0.792 0.000 -0.000 -0.000 3/26364 570.0 0.779 0.779 0.779 0.000 -0.000 -0.000 3/26364 580.0 0.767 0.767 0.767 0.000 -0.000 -0.000 3/26364 590.0 0.755 0.755 0.755 0.000 -0.000 -0.000 3/26364 600.0 0.743 0.743 0.743 0.000 -0.000 -0.000 3/26364 610.0 0.732 0.732 0.732 0.000 -0.000 -0.000 3/26364 620.0 0.721 0.721 0.721 0.000 -0.000 -0.000 3/26364 630.0 0.711 0.711 0.711 0.000 -0.000 -0.000 3/26364 640.0 0.701 0.701 0.701 0.000 -0.000 -0.000 3/26364 650.0 0.691 0.691 0.691 0.000 -0.000 -0.000 3/26364 660.0 0.681 0.681 0.681 0.000 -0.000 -0.000 3/26364 670.0 0.672 0.672 0.672 0.000 -0.000 -0.000 3/26364 680.0 0.663 0.663 0.663 0.000 -0.000 -0.000 3/26364 690.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/26364 700.0 0.646 0.646 0.646 0.000 -0.000 -0.000 3/26364 710.0 0.637 0.637 0.637 0.000 -0.000 -0.000 3/26364 720.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/26364 730.0 0.621 0.621 0.621 0.000 -0.000 -0.000 3/26364 740.0 0.614 0.614 0.614 0.000 -0.000 -0.000 3/26364 750.0 0.606 0.606 0.606 0.000 -0.000 -0.000 3/26364 760.0 0.599 0.599 0.599 0.000 -0.000 -0.000 3/26364 770.0 0.592 0.592 0.592 0.000 -0.000 -0.000 3/26364 780.0 0.585 0.585 0.585 0.000 -0.000 -0.000 3/26364 790.0 0.578 0.578 0.578 0.000 -0.000 -0.000 3/26364 800.0 0.571 0.571 0.571 0.000 -0.000 -0.000 3/26364 810.0 0.565 0.565 0.565 0.000 -0.000 -0.000 3/26364 820.0 0.558 0.558 0.558 0.000 -0.000 -0.000 3/26364 830.0 0.552 0.552 0.552 0.000 -0.000 -0.000 3/26364 840.0 0.546 0.546 0.546 0.000 -0.000 -0.000 3/26364 850.0 0.540 0.540 0.540 0.000 -0.000 -0.000 3/26364 860.0 0.535 0.535 0.535 0.000 -0.000 -0.000 3/26364 870.0 0.529 0.529 0.529 0.000 -0.000 -0.000 3/26364 880.0 0.523 0.523 0.523 0.000 -0.000 -0.000 3/26364 890.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/26364 900.0 0.513 0.513 0.513 0.000 -0.000 -0.000 3/26364 910.0 0.508 0.508 0.508 0.000 -0.000 -0.000 3/26364 920.0 0.503 0.503 0.503 0.000 -0.000 -0.000 3/26364 930.0 0.498 0.498 0.498 0.000 -0.000 -0.000 3/26364 940.0 0.493 0.493 0.493 0.000 -0.000 -0.000 3/26364 950.0 0.488 0.488 0.488 0.000 -0.000 -0.000 3/26364 960.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/26364 970.0 0.479 0.479 0.479 0.000 -0.000 -0.000 3/26364 980.0 0.474 0.474 0.474 0.000 -0.000 -0.000 3/26364 990.0 0.470 0.470 0.470 0.000 -0.000 -0.000 3/26364 1000.0 0.465 0.465 0.465 0.000 -0.000 -0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:11:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|