----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:10:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.739822735000000 3.739822735000000 b 3.739822735000000 0.000000000000000 3.739822735000000 c 3.739822735000000 3.739822735000000 0.000000000000000 Atomic positions (fractional): *1 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 2 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 *3 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *4 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.479645470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.479645470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.479645470000000 Atomic positions (fractional): *1 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 1 2 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 2 3 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 1 4 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 2 5 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 1 6 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 2 7 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 1 8 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 2 *9 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 3 10 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 3 11 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 3 12 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 3 *13 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 4 14 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 4 15 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 4 16 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.959290940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.959290940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.959290940000001 Atomic positions (fractional): *1 Yb 0.12500000000000 0.37500000000000 0.37500000000000 173.054 > 1 2 Yb 0.62500000000000 0.37500000000000 0.37500000000000 173.054 > 1 3 Yb 0.12500000000000 0.87500000000000 0.37500000000000 173.054 > 1 4 Yb 0.62500000000000 0.87500000000000 0.37500000000000 173.054 > 1 5 Yb 0.12500000000000 0.37500000000000 0.87500000000000 173.054 > 1 6 Yb 0.62500000000000 0.37500000000000 0.87500000000000 173.054 > 1 7 Yb 0.12500000000000 0.87500000000000 0.87500000000000 173.054 > 1 8 Yb 0.62500000000000 0.87500000000000 0.87500000000000 173.054 > 1 9 Yb 0.12500000000000 0.12500000000000 0.37500000000000 173.054 > 2 10 Yb 0.62500000000000 0.12500000000000 0.37500000000000 173.054 > 2 11 Yb 0.12500000000000 0.62500000000000 0.37500000000000 173.054 > 2 12 Yb 0.62500000000000 0.62500000000000 0.37500000000000 173.054 > 2 13 Yb 0.12500000000000 0.12500000000000 0.87500000000000 173.054 > 2 14 Yb 0.62500000000000 0.12500000000000 0.87500000000000 173.054 > 2 15 Yb 0.12500000000000 0.62500000000000 0.87500000000000 173.054 > 2 16 Yb 0.62500000000000 0.62500000000000 0.87500000000000 173.054 > 2 17 Yb 0.12500000000000 0.12500000000000 0.12500000000000 173.054 > 1 18 Yb 0.62500000000000 0.12500000000000 0.12500000000000 173.054 > 1 19 Yb 0.12500000000000 0.62500000000000 0.12500000000000 173.054 > 1 20 Yb 0.62500000000000 0.62500000000000 0.12500000000000 173.054 > 1 21 Yb 0.12500000000000 0.12500000000000 0.62500000000000 173.054 > 1 22 Yb 0.62500000000000 0.12500000000000 0.62500000000000 173.054 > 1 23 Yb 0.12500000000000 0.62500000000000 0.62500000000000 173.054 > 1 24 Yb 0.62500000000000 0.62500000000000 0.62500000000000 173.054 > 1 25 Yb 0.12500000000000 0.37500000000000 0.12500000000000 173.054 > 2 26 Yb 0.62500000000000 0.37500000000000 0.12500000000000 173.054 > 2 27 Yb 0.12500000000000 0.87500000000000 0.12500000000000 173.054 > 2 28 Yb 0.62500000000000 0.87500000000000 0.12500000000000 173.054 > 2 29 Yb 0.12500000000000 0.37500000000000 0.62500000000000 173.054 > 2 30 Yb 0.62500000000000 0.37500000000000 0.62500000000000 173.054 > 2 31 Yb 0.12500000000000 0.87500000000000 0.62500000000000 173.054 > 2 32 Yb 0.62500000000000 0.87500000000000 0.62500000000000 173.054 > 2 33 Yb 0.37500000000000 0.37500000000000 0.12500000000000 173.054 > 1 34 Yb 0.87500000000000 0.37500000000000 0.12500000000000 173.054 > 1 35 Yb 0.37500000000000 0.87500000000000 0.12500000000000 173.054 > 1 36 Yb 0.87500000000000 0.87500000000000 0.12500000000000 173.054 > 1 37 Yb 0.37500000000000 0.37500000000000 0.62500000000000 173.054 > 1 38 Yb 0.87500000000000 0.37500000000000 0.62500000000000 173.054 > 1 39 Yb 0.37500000000000 0.87500000000000 0.62500000000000 173.054 > 1 40 Yb 0.87500000000000 0.87500000000000 0.62500000000000 173.054 > 1 41 Yb 0.37500000000000 0.12500000000000 0.12500000000000 173.054 > 2 42 Yb 0.87500000000000 0.12500000000000 0.12500000000000 173.054 > 2 43 Yb 0.37500000000000 0.62500000000000 0.12500000000000 173.054 > 2 44 Yb 0.87500000000000 0.62500000000000 0.12500000000000 173.054 > 2 45 Yb 0.37500000000000 0.12500000000000 0.62500000000000 173.054 > 2 46 Yb 0.87500000000000 0.12500000000000 0.62500000000000 173.054 > 2 47 Yb 0.37500000000000 0.62500000000000 0.62500000000000 173.054 > 2 48 Yb 0.87500000000000 0.62500000000000 0.62500000000000 173.054 > 2 49 Yb 0.37500000000000 0.12500000000000 0.37500000000000 173.054 > 1 50 Yb 0.87500000000000 0.12500000000000 0.37500000000000 173.054 > 1 51 Yb 0.37500000000000 0.62500000000000 0.37500000000000 173.054 > 1 52 Yb 0.87500000000000 0.62500000000000 0.37500000000000 173.054 > 1 53 Yb 0.37500000000000 0.12500000000000 0.87500000000000 173.054 > 1 54 Yb 0.87500000000000 0.12500000000000 0.87500000000000 173.054 > 1 55 Yb 0.37500000000000 0.62500000000000 0.87500000000000 173.054 > 1 56 Yb 0.87500000000000 0.62500000000000 0.87500000000000 173.054 > 1 57 Yb 0.37500000000000 0.37500000000000 0.37500000000000 173.054 > 2 58 Yb 0.87500000000000 0.37500000000000 0.37500000000000 173.054 > 2 59 Yb 0.37500000000000 0.87500000000000 0.37500000000000 173.054 > 2 60 Yb 0.87500000000000 0.87500000000000 0.37500000000000 173.054 > 2 61 Yb 0.37500000000000 0.37500000000000 0.87500000000000 173.054 > 2 62 Yb 0.87500000000000 0.37500000000000 0.87500000000000 173.054 > 2 63 Yb 0.37500000000000 0.87500000000000 0.87500000000000 173.054 > 2 64 Yb 0.87500000000000 0.87500000000000 0.87500000000000 173.054 > 2 *65 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 3 66 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 3 67 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 3 68 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 3 69 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 3 70 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 3 71 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 3 72 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 3 73 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 3 74 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 3 75 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 3 76 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 3 77 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 3 78 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 3 79 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 3 80 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 3 81 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 3 82 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 3 83 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 3 84 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 3 85 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 3 86 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 3 87 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 3 88 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 3 89 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 3 90 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 3 91 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 3 92 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 3 93 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 3 94 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 3 95 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 3 96 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 3 *97 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 4 98 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 4 99 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 4 100 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 4 101 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 4 102 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 4 103 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 4 104 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 4 105 Pb 0.00000000000000 0.25000000000000 0.25000000000000 207.200 > 4 106 Pb 0.50000000000000 0.25000000000000 0.25000000000000 207.200 > 4 107 Pb 0.00000000000000 0.75000000000000 0.25000000000000 207.200 > 4 108 Pb 0.50000000000000 0.75000000000000 0.25000000000000 207.200 > 4 109 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 4 110 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 4 111 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 4 112 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 4 113 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 4 114 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 4 115 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 4 116 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 4 117 Pb 0.25000000000000 0.00000000000000 0.75000000000000 207.200 > 4 118 Pb 0.75000000000000 0.00000000000000 0.75000000000000 207.200 > 4 119 Pb 0.25000000000000 0.50000000000000 0.75000000000000 207.200 > 4 120 Pb 0.75000000000000 0.50000000000000 0.75000000000000 207.200 > 4 121 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 4 122 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 4 123 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 4 124 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 4 125 Pb 0.25000000000000 0.25000000000000 0.50000000000000 207.200 > 4 126 Pb 0.75000000000000 0.25000000000000 0.50000000000000 207.200 > 4 127 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 > 4 128 Pb 0.75000000000000 0.75000000000000 0.50000000000000 207.200 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 102.0964215 0.0000000 0.0000000 0.0000000 102.0964215 0.0000000 0.0000000 0.0000000 102.0964215 -------------------------- Born effective charges -------------------------- 1 Yb 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 2 Yb 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 3 Cd 1.5980989 0.0000000 0.0000000 0.0000000 1.5980989 0.0000000 0.0000000 0.0000000 1.5980989 4 Pb -4.5693144 0.0000000 0.0000000 0.0000000 -4.5693144 0.0000000 0.0000000 0.0000000 -4.5693144 ---------------------------------------------------------------------------- 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: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.035 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 3072/3072 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 89 Number of blocks in projector: 89 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 30 Use standard eigh solver. Tree of FC basis block matrices: - (89, 86), data: False |-- (30, 30), data: True |-- (59, 56), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:10:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:10:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.739822735000000 3.739822735000000 b 3.739822735000000 0.000000000000000 3.739822735000000 c 3.739822735000000 3.739822735000000 0.000000000000000 Atomic positions (fractional): 1 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 2 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 3 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 4 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.959290940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.959290940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.959290940000001 Atomic positions (fractional): 1 Yb 0.12500000000000 0.37500000000000 0.37500000000000 173.054 > 1 2 Yb 0.62500000000000 0.37500000000000 0.37500000000000 173.054 > 1 3 Yb 0.12500000000000 0.87500000000000 0.37500000000000 173.054 > 1 4 Yb 0.62500000000000 0.87500000000000 0.37500000000000 173.054 > 1 5 Yb 0.12500000000000 0.37500000000000 0.87500000000000 173.054 > 1 6 Yb 0.62500000000000 0.37500000000000 0.87500000000000 173.054 > 1 7 Yb 0.12500000000000 0.87500000000000 0.87500000000000 173.054 > 1 8 Yb 0.62500000000000 0.87500000000000 0.87500000000000 173.054 > 1 9 Yb 0.12500000000000 0.12500000000000 0.37500000000000 173.054 > 9 10 Yb 0.62500000000000 0.12500000000000 0.37500000000000 173.054 > 9 11 Yb 0.12500000000000 0.62500000000000 0.37500000000000 173.054 > 9 12 Yb 0.62500000000000 0.62500000000000 0.37500000000000 173.054 > 9 13 Yb 0.12500000000000 0.12500000000000 0.87500000000000 173.054 > 9 14 Yb 0.62500000000000 0.12500000000000 0.87500000000000 173.054 > 9 15 Yb 0.12500000000000 0.62500000000000 0.87500000000000 173.054 > 9 16 Yb 0.62500000000000 0.62500000000000 0.87500000000000 173.054 > 9 17 Yb 0.12500000000000 0.12500000000000 0.12500000000000 173.054 > 1 18 Yb 0.62500000000000 0.12500000000000 0.12500000000000 173.054 > 1 19 Yb 0.12500000000000 0.62500000000000 0.12500000000000 173.054 > 1 20 Yb 0.62500000000000 0.62500000000000 0.12500000000000 173.054 > 1 21 Yb 0.12500000000000 0.12500000000000 0.62500000000000 173.054 > 1 22 Yb 0.62500000000000 0.12500000000000 0.62500000000000 173.054 > 1 23 Yb 0.12500000000000 0.62500000000000 0.62500000000000 173.054 > 1 24 Yb 0.62500000000000 0.62500000000000 0.62500000000000 173.054 > 1 25 Yb 0.12500000000000 0.37500000000000 0.12500000000000 173.054 > 9 26 Yb 0.62500000000000 0.37500000000000 0.12500000000000 173.054 > 9 27 Yb 0.12500000000000 0.87500000000000 0.12500000000000 173.054 > 9 28 Yb 0.62500000000000 0.87500000000000 0.12500000000000 173.054 > 9 29 Yb 0.12500000000000 0.37500000000000 0.62500000000000 173.054 > 9 30 Yb 0.62500000000000 0.37500000000000 0.62500000000000 173.054 > 9 31 Yb 0.12500000000000 0.87500000000000 0.62500000000000 173.054 > 9 32 Yb 0.62500000000000 0.87500000000000 0.62500000000000 173.054 > 9 33 Yb 0.37500000000000 0.37500000000000 0.12500000000000 173.054 > 1 34 Yb 0.87500000000000 0.37500000000000 0.12500000000000 173.054 > 1 35 Yb 0.37500000000000 0.87500000000000 0.12500000000000 173.054 > 1 36 Yb 0.87500000000000 0.87500000000000 0.12500000000000 173.054 > 1 37 Yb 0.37500000000000 0.37500000000000 0.62500000000000 173.054 > 1 38 Yb 0.87500000000000 0.37500000000000 0.62500000000000 173.054 > 1 39 Yb 0.37500000000000 0.87500000000000 0.62500000000000 173.054 > 1 40 Yb 0.87500000000000 0.87500000000000 0.62500000000000 173.054 > 1 41 Yb 0.37500000000000 0.12500000000000 0.12500000000000 173.054 > 9 42 Yb 0.87500000000000 0.12500000000000 0.12500000000000 173.054 > 9 43 Yb 0.37500000000000 0.62500000000000 0.12500000000000 173.054 > 9 44 Yb 0.87500000000000 0.62500000000000 0.12500000000000 173.054 > 9 45 Yb 0.37500000000000 0.12500000000000 0.62500000000000 173.054 > 9 46 Yb 0.87500000000000 0.12500000000000 0.62500000000000 173.054 > 9 47 Yb 0.37500000000000 0.62500000000000 0.62500000000000 173.054 > 9 48 Yb 0.87500000000000 0.62500000000000 0.62500000000000 173.054 > 9 49 Yb 0.37500000000000 0.12500000000000 0.37500000000000 173.054 > 1 50 Yb 0.87500000000000 0.12500000000000 0.37500000000000 173.054 > 1 51 Yb 0.37500000000000 0.62500000000000 0.37500000000000 173.054 > 1 52 Yb 0.87500000000000 0.62500000000000 0.37500000000000 173.054 > 1 53 Yb 0.37500000000000 0.12500000000000 0.87500000000000 173.054 > 1 54 Yb 0.87500000000000 0.12500000000000 0.87500000000000 173.054 > 1 55 Yb 0.37500000000000 0.62500000000000 0.87500000000000 173.054 > 1 56 Yb 0.87500000000000 0.62500000000000 0.87500000000000 173.054 > 1 57 Yb 0.37500000000000 0.37500000000000 0.37500000000000 173.054 > 9 58 Yb 0.87500000000000 0.37500000000000 0.37500000000000 173.054 > 9 59 Yb 0.37500000000000 0.87500000000000 0.37500000000000 173.054 > 9 60 Yb 0.87500000000000 0.87500000000000 0.37500000000000 173.054 > 9 61 Yb 0.37500000000000 0.37500000000000 0.87500000000000 173.054 > 9 62 Yb 0.87500000000000 0.37500000000000 0.87500000000000 173.054 > 9 63 Yb 0.37500000000000 0.87500000000000 0.87500000000000 173.054 > 9 64 Yb 0.87500000000000 0.87500000000000 0.87500000000000 173.054 > 9 65 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 65 74 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 65 75 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 65 76 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 65 77 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 65 78 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 65 79 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 65 80 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 65 81 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 65 82 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 65 83 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 65 84 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 65 85 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 65 86 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 65 87 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 65 88 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 65 89 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 65 90 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 65 91 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 65 92 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 65 93 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 65 94 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 65 95 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 65 96 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 65 97 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 97 98 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 97 99 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 97 100 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 97 101 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 97 102 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 97 103 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 97 104 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 97 105 Pb 0.00000000000000 0.25000000000000 0.25000000000000 207.200 > 97 106 Pb 0.50000000000000 0.25000000000000 0.25000000000000 207.200 > 97 107 Pb 0.00000000000000 0.75000000000000 0.25000000000000 207.200 > 97 108 Pb 0.50000000000000 0.75000000000000 0.25000000000000 207.200 > 97 109 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 97 110 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 97 111 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 97 112 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 97 113 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 97 114 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 97 115 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 97 116 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 97 117 Pb 0.25000000000000 0.00000000000000 0.75000000000000 207.200 > 97 118 Pb 0.75000000000000 0.00000000000000 0.75000000000000 207.200 > 97 119 Pb 0.25000000000000 0.50000000000000 0.75000000000000 207.200 > 97 120 Pb 0.75000000000000 0.50000000000000 0.75000000000000 207.200 > 97 121 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 97 122 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 97 123 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 97 124 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 97 125 Pb 0.25000000000000 0.25000000000000 0.50000000000000 207.200 > 97 126 Pb 0.75000000000000 0.25000000000000 0.50000000000000 207.200 > 97 127 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 > 97 128 Pb 0.75000000000000 0.75000000000000 0.50000000000000 207.200 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 102.0964215 0.0000000 0.0000000 0.0000000 102.0964215 0.0000000 0.0000000 0.0000000 102.0964215 -------------------------- Born effective charges -------------------------- 1 Yb 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 2 Yb 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 3 Cd 1.5980989 0.0000000 0.0000000 0.0000000 1.5980989 0.0000000 0.0000000 0.0000000 1.5980989 4 Pb -4.5693144 0.0000000 0.0000000 0.0000000 -4.5693144 0.0000000 0.0000000 0.0000000 -4.5693144 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 04:10:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:10:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.739822735000000 3.739822735000000 b 3.739822735000000 0.000000000000000 3.739822735000000 c 3.739822735000000 3.739822735000000 0.000000000000000 Atomic positions (fractional): 1 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 2 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 3 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 4 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.959290940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.959290940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.959290940000001 Atomic positions (fractional): 1 Yb 0.12500000000000 0.37500000000000 0.37500000000000 173.054 > 1 2 Yb 0.62500000000000 0.37500000000000 0.37500000000000 173.054 > 1 3 Yb 0.12500000000000 0.87500000000000 0.37500000000000 173.054 > 1 4 Yb 0.62500000000000 0.87500000000000 0.37500000000000 173.054 > 1 5 Yb 0.12500000000000 0.37500000000000 0.87500000000000 173.054 > 1 6 Yb 0.62500000000000 0.37500000000000 0.87500000000000 173.054 > 1 7 Yb 0.12500000000000 0.87500000000000 0.87500000000000 173.054 > 1 8 Yb 0.62500000000000 0.87500000000000 0.87500000000000 173.054 > 1 9 Yb 0.12500000000000 0.12500000000000 0.37500000000000 173.054 > 9 10 Yb 0.62500000000000 0.12500000000000 0.37500000000000 173.054 > 9 11 Yb 0.12500000000000 0.62500000000000 0.37500000000000 173.054 > 9 12 Yb 0.62500000000000 0.62500000000000 0.37500000000000 173.054 > 9 13 Yb 0.12500000000000 0.12500000000000 0.87500000000000 173.054 > 9 14 Yb 0.62500000000000 0.12500000000000 0.87500000000000 173.054 > 9 15 Yb 0.12500000000000 0.62500000000000 0.87500000000000 173.054 > 9 16 Yb 0.62500000000000 0.62500000000000 0.87500000000000 173.054 > 9 17 Yb 0.12500000000000 0.12500000000000 0.12500000000000 173.054 > 1 18 Yb 0.62500000000000 0.12500000000000 0.12500000000000 173.054 > 1 19 Yb 0.12500000000000 0.62500000000000 0.12500000000000 173.054 > 1 20 Yb 0.62500000000000 0.62500000000000 0.12500000000000 173.054 > 1 21 Yb 0.12500000000000 0.12500000000000 0.62500000000000 173.054 > 1 22 Yb 0.62500000000000 0.12500000000000 0.62500000000000 173.054 > 1 23 Yb 0.12500000000000 0.62500000000000 0.62500000000000 173.054 > 1 24 Yb 0.62500000000000 0.62500000000000 0.62500000000000 173.054 > 1 25 Yb 0.12500000000000 0.37500000000000 0.12500000000000 173.054 > 9 26 Yb 0.62500000000000 0.37500000000000 0.12500000000000 173.054 > 9 27 Yb 0.12500000000000 0.87500000000000 0.12500000000000 173.054 > 9 28 Yb 0.62500000000000 0.87500000000000 0.12500000000000 173.054 > 9 29 Yb 0.12500000000000 0.37500000000000 0.62500000000000 173.054 > 9 30 Yb 0.62500000000000 0.37500000000000 0.62500000000000 173.054 > 9 31 Yb 0.12500000000000 0.87500000000000 0.62500000000000 173.054 > 9 32 Yb 0.62500000000000 0.87500000000000 0.62500000000000 173.054 > 9 33 Yb 0.37500000000000 0.37500000000000 0.12500000000000 173.054 > 1 34 Yb 0.87500000000000 0.37500000000000 0.12500000000000 173.054 > 1 35 Yb 0.37500000000000 0.87500000000000 0.12500000000000 173.054 > 1 36 Yb 0.87500000000000 0.87500000000000 0.12500000000000 173.054 > 1 37 Yb 0.37500000000000 0.37500000000000 0.62500000000000 173.054 > 1 38 Yb 0.87500000000000 0.37500000000000 0.62500000000000 173.054 > 1 39 Yb 0.37500000000000 0.87500000000000 0.62500000000000 173.054 > 1 40 Yb 0.87500000000000 0.87500000000000 0.62500000000000 173.054 > 1 41 Yb 0.37500000000000 0.12500000000000 0.12500000000000 173.054 > 9 42 Yb 0.87500000000000 0.12500000000000 0.12500000000000 173.054 > 9 43 Yb 0.37500000000000 0.62500000000000 0.12500000000000 173.054 > 9 44 Yb 0.87500000000000 0.62500000000000 0.12500000000000 173.054 > 9 45 Yb 0.37500000000000 0.12500000000000 0.62500000000000 173.054 > 9 46 Yb 0.87500000000000 0.12500000000000 0.62500000000000 173.054 > 9 47 Yb 0.37500000000000 0.62500000000000 0.62500000000000 173.054 > 9 48 Yb 0.87500000000000 0.62500000000000 0.62500000000000 173.054 > 9 49 Yb 0.37500000000000 0.12500000000000 0.37500000000000 173.054 > 1 50 Yb 0.87500000000000 0.12500000000000 0.37500000000000 173.054 > 1 51 Yb 0.37500000000000 0.62500000000000 0.37500000000000 173.054 > 1 52 Yb 0.87500000000000 0.62500000000000 0.37500000000000 173.054 > 1 53 Yb 0.37500000000000 0.12500000000000 0.87500000000000 173.054 > 1 54 Yb 0.87500000000000 0.12500000000000 0.87500000000000 173.054 > 1 55 Yb 0.37500000000000 0.62500000000000 0.87500000000000 173.054 > 1 56 Yb 0.87500000000000 0.62500000000000 0.87500000000000 173.054 > 1 57 Yb 0.37500000000000 0.37500000000000 0.37500000000000 173.054 > 9 58 Yb 0.87500000000000 0.37500000000000 0.37500000000000 173.054 > 9 59 Yb 0.37500000000000 0.87500000000000 0.37500000000000 173.054 > 9 60 Yb 0.87500000000000 0.87500000000000 0.37500000000000 173.054 > 9 61 Yb 0.37500000000000 0.37500000000000 0.87500000000000 173.054 > 9 62 Yb 0.87500000000000 0.37500000000000 0.87500000000000 173.054 > 9 63 Yb 0.37500000000000 0.87500000000000 0.87500000000000 173.054 > 9 64 Yb 0.87500000000000 0.87500000000000 0.87500000000000 173.054 > 9 65 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 65 74 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 65 75 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 65 76 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 65 77 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 65 78 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 65 79 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 65 80 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 65 81 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 65 82 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 65 83 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 65 84 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 65 85 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 65 86 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 65 87 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 65 88 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 65 89 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 65 90 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 65 91 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 65 92 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 65 93 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 65 94 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 65 95 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 65 96 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 65 97 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 97 98 Pb 0.50000000000000 0.00000000000000 0.00000000000000 207.200 > 97 99 Pb 0.00000000000000 0.50000000000000 0.00000000000000 207.200 > 97 100 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 97 101 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 97 102 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 97 103 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 97 104 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 97 105 Pb 0.00000000000000 0.25000000000000 0.25000000000000 207.200 > 97 106 Pb 0.50000000000000 0.25000000000000 0.25000000000000 207.200 > 97 107 Pb 0.00000000000000 0.75000000000000 0.25000000000000 207.200 > 97 108 Pb 0.50000000000000 0.75000000000000 0.25000000000000 207.200 > 97 109 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 97 110 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 97 111 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 97 112 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 97 113 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 97 114 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 97 115 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 97 116 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 97 117 Pb 0.25000000000000 0.00000000000000 0.75000000000000 207.200 > 97 118 Pb 0.75000000000000 0.00000000000000 0.75000000000000 207.200 > 97 119 Pb 0.25000000000000 0.50000000000000 0.75000000000000 207.200 > 97 120 Pb 0.75000000000000 0.50000000000000 0.75000000000000 207.200 > 97 121 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 97 122 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 97 123 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 97 124 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 97 125 Pb 0.25000000000000 0.25000000000000 0.50000000000000 207.200 > 97 126 Pb 0.75000000000000 0.25000000000000 0.50000000000000 207.200 > 97 127 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 > 97 128 Pb 0.75000000000000 0.75000000000000 0.50000000000000 207.200 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 102.0964215 0.0000000 0.0000000 0.0000000 102.0964215 0.0000000 0.0000000 0.0000000 102.0964215 -------------------------- Born effective charges -------------------------- 1 Yb 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 2 Yb 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 0.0000000 0.0000000 0.0000000 1.4856077 3 Cd 1.5980989 0.0000000 0.0000000 0.0000000 1.5980989 0.0000000 0.0000000 0.0000000 1.5980989 4 Pb -4.5693144 0.0000000 0.0000000 0.0000000 -4.5693144 0.0000000 0.0000000 0.0000000 -4.5693144 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.88, Number of G-points: 307, Lambda: 0.93 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( -7.566 7.566 7.566) 13.105 0.252 ( -7.566 7.566 7.566) 13.105 0.531 ( -15.698 15.698 15.698) 27.191 0.977 ( -6.720 6.720 6.720) 11.640 0.977 ( -6.720 6.720 6.720) 11.640 1.111 ( -2.179 2.179 2.179) 3.773 2.231 ( -2.185 2.185 2.185) 3.784 2.231 ( -2.185 2.185 2.185) 3.784 2.259 ( -3.728 3.728 3.728) 6.458 2.874 ( 2.447 -2.447 -2.447) 4.239 2.882 ( 0.003 -0.003 -0.003) 0.005 2.882 ( 0.003 -0.003 -0.003) 0.005 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -7.488 7.488 7.488) 12.969 0.505 ( -7.488 7.488 7.488) 12.969 1.042 ( -14.749 14.749 14.749) 25.546 1.196 ( -2.763 2.763 2.763) 4.786 1.222 ( -7.069 7.069 7.069) 12.244 1.222 ( -7.069 7.069 7.069) 12.244 2.335 ( -3.870 3.870 3.870) 6.702 2.335 ( -3.870 3.870 3.870) 6.702 2.421 ( -5.423 5.423 5.423) 9.392 2.757 ( 4.404 -4.404 -4.404) 7.627 2.881 ( 0.120 -0.120 -0.120) 0.208 2.881 ( 0.120 -0.120 -0.120) 0.208 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -6.914 6.914 6.914) 11.975 0.747 ( -6.914 6.914 6.914) 11.975 1.287 ( -3.045 3.045 3.045) 5.274 1.412 ( -4.050 4.050 4.050) 7.015 1.412 ( -4.050 4.050 4.050) 7.015 1.517 ( -13.298 13.298 13.298) 23.032 2.477 ( -4.408 4.408 4.408) 7.634 2.477 ( -4.408 4.408 4.408) 7.634 2.538 ( 2.765 -2.765 -2.765) 4.789 2.636 ( -1.106 1.106 1.106) 1.915 2.873 ( 0.392 -0.392 -0.392) 0.679 2.873 ( 0.392 -0.392 -0.392) 0.679 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -5.758 5.758 5.758) 9.973 0.960 ( -5.758 5.758 5.758) 9.973 1.406 ( -4.185 4.185 4.185) 7.248 1.492 ( -0.839 0.839 0.839) 1.454 1.492 ( -0.839 0.839 0.839) 1.454 1.926 ( -10.988 10.988 10.988) 19.032 2.340 ( 6.785 -6.785 -6.785) 11.751 2.613 ( -3.553 3.553 3.553) 6.153 2.613 ( -3.553 3.553 3.553) 6.153 2.711 ( -1.191 1.191 1.191) 2.062 2.854 ( 0.669 -0.669 -0.669) 1.160 2.854 ( 0.669 -0.669 -0.669) 1.160 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -3.940 3.940 3.940) 6.824 1.125 ( -3.940 3.940 3.940) 6.824 1.483 ( 1.009 -1.009 -1.009) 1.748 1.483 ( 1.009 -1.009 -1.009) 1.748 1.571 ( -5.601 5.601 5.601) 9.702 2.067 ( 6.191 -6.191 -6.191) 10.723 2.293 ( -7.687 7.687 7.687) 13.314 2.690 ( 2.507 -2.507 -2.507) 4.342 2.707 ( -2.034 2.034 2.034) 3.522 2.707 ( -2.034 2.034 2.034) 3.522 2.830 ( 0.727 -0.727 -0.727) 1.259 2.830 ( 0.727 -0.727 -0.727) 1.259 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.000 0.000 0.000) 0.000 1.200 ( -0.000 0.000 0.000) 0.000 1.457 ( -0.000 0.000 0.000) 0.000 1.457 ( -0.000 0.000 0.000) 0.000 1.726 ( 0.000 -0.000 -0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 2.501 ( -0.000 0.000 0.000) 0.000 2.577 ( -0.000 0.000 0.000) 0.000 2.744 ( 0.000 -0.000 -0.000) 0.000 2.744 ( 0.000 -0.000 -0.000) 0.000 2.814 ( -0.000 0.000 0.000) 0.000 2.814 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 0.000 -0.000 13.808) 13.808 0.315 ( 0.000 -0.000 13.808) 13.808 0.549 ( 0.000 -0.000 21.887) 21.887 0.896 ( 0.000 -0.000 3.863) 3.863 0.896 ( 0.000 -0.000 3.863) 3.863 1.331 ( 0.000 -0.000 20.446) 20.446 2.219 ( 0.000 -0.000 1.877) 1.877 2.269 ( 0.000 -0.000 6.381) 6.381 2.269 ( 0.000 -0.000 6.381) 6.381 2.850 ( -0.000 0.000 -2.770) 2.770 2.850 ( -0.000 0.000 -2.770) 2.770 2.923 ( 0.000 -0.000 0.438) 0.438 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.983 0.983 11.937) 12.018 0.533 ( -4.918 4.918 13.694) 15.359 0.915 ( -10.965 10.965 15.273) 21.765 1.013 ( -6.022 6.022 1.936) 8.733 1.035 ( -6.714 6.714 2.955) 9.944 1.537 ( 2.921 -2.921 23.581) 23.940 2.262 ( -2.202 2.202 1.320) 3.382 2.372 ( -1.683 1.683 8.478) 8.806 2.397 ( -3.575 3.575 8.142) 9.584 2.785 ( 2.585 -2.585 -4.689) 5.945 2.821 ( -0.668 0.668 -3.904) 4.016 2.921 ( 0.310 -0.310 0.953) 1.049 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -3.649 3.649 7.871) 9.412 0.809 ( -5.130 5.130 14.809) 16.490 1.156 ( -7.059 7.059 -3.619) 10.619 1.161 ( -6.597 6.597 -1.448) 9.441 1.371 ( -11.697 11.697 14.306) 21.870 1.715 ( 3.604 -3.604 20.388) 21.016 2.343 ( -4.560 4.560 -0.546) 6.472 2.520 ( -2.476 2.476 9.056) 9.710 2.557 ( -1.144 1.144 3.782) 4.113 2.655 ( 2.456 -2.456 -2.397) 4.221 2.792 ( -1.122 1.122 -4.864) 5.116 2.927 ( 0.333 -0.333 1.045) 1.146 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -5.143 5.143 3.430) 8.041 1.071 ( -2.640 2.640 15.305) 15.753 1.237 ( -6.674 6.674 -8.539) 12.728 1.287 ( -6.526 6.526 -0.999) 9.283 1.717 ( -2.010 2.010 11.684) 12.025 1.864 ( -3.463 3.463 14.424) 15.232 2.405 ( 6.318 -6.318 -7.705) 11.798 2.443 ( -5.697 5.697 -2.881) 8.556 2.665 ( -1.907 1.907 7.059) 7.557 2.730 ( -1.381 1.381 4.824) 5.205 2.764 ( -1.430 1.430 -4.685) 5.102 2.925 ( 0.912 -0.912 1.192) 1.756 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -6.098 6.098 -0.750) 8.657 1.181 ( -1.148 1.148 -4.086) 4.396 1.349 ( -4.431 4.431 7.510) 9.781 1.442 ( -7.323 7.323 1.039) 10.408 1.744 ( 6.422 -6.422 8.696) 12.574 2.121 ( 1.728 -1.728 -0.577) 2.511 2.208 ( -3.702 3.702 0.936) 5.318 2.522 ( -5.157 5.157 -5.441) 9.099 2.708 ( -1.305 1.305 -4.903) 5.239 2.761 ( 1.696 -1.696 1.433) 2.794 2.799 ( -0.957 0.957 5.078) 5.255 2.914 ( 1.559 -1.559 1.878) 2.897 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -6.626 6.626 -4.029) 10.200 1.114 ( -0.972 0.972 -10.679) 10.767 1.527 ( -1.182 1.182 12.245) 12.358 1.577 ( 1.332 -1.332 2.400) 3.052 1.711 ( 0.052 -0.052 4.651) 4.651 1.908 ( 4.803 -4.803 -7.082) 9.813 2.442 ( -6.999 6.999 4.690) 10.952 2.531 ( -1.123 1.123 -7.316) 7.486 2.671 ( -1.307 1.307 -6.625) 6.877 2.710 ( 1.444 -1.444 -1.936) 2.814 2.866 ( 0.133 -0.133 5.055) 5.058 2.900 ( 2.356 -2.356 3.529) 4.853 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.075 0.075 -11.745) 11.746 1.130 ( -5.948 5.948 -6.449) 10.599 1.456 ( 7.978 -7.978 -0.331) 11.288 1.631 ( 4.949 -4.949 -5.552) 8.934 1.665 ( 1.385 -1.385 12.612) 12.763 1.979 ( -7.703 7.703 5.538) 12.220 2.373 ( 6.777 -6.777 -7.274) 12.032 2.598 ( -4.413 4.413 -0.621) 6.272 2.617 ( -0.845 0.845 -7.587) 7.680 2.694 ( -2.973 2.973 -4.602) 6.233 2.886 ( 3.609 -3.609 5.509) 7.510 2.909 ( 0.746 -0.746 4.543) 4.664 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 1.242 -1.242 -11.110) 11.247 1.156 ( -2.750 2.750 -6.752) 7.792 1.244 ( 7.707 -7.707 -5.786) 12.340 1.490 ( 3.365 -3.365 -2.767) 5.505 1.737 ( 4.517 -4.517 11.553) 13.201 2.068 ( 10.153 -10.153 -6.399) 15.720 2.249 ( -7.370 7.370 4.908) 11.521 2.535 ( 0.163 -0.163 -8.543) 8.546 2.630 ( -0.550 0.550 -3.265) 3.357 2.718 ( -3.884 3.884 -5.273) 7.614 2.849 ( 5.278 -5.278 4.925) 8.942 2.935 ( 1.118 -1.118 3.969) 4.272 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 3.023 -3.023 -9.359) 10.289 0.982 ( 10.272 -10.272 -4.203) 15.122 1.115 ( -2.169 2.169 -10.685) 11.117 1.403 ( 2.923 -2.923 -1.672) 4.459 1.706 ( 8.609 -8.609 8.434) 14.811 1.712 ( 13.651 -13.651 -7.223) 20.612 2.425 ( 1.159 -1.159 -7.917) 8.085 2.478 ( -6.521 6.521 5.505) 10.740 2.563 ( 2.821 -2.821 -3.132) 5.073 2.730 ( 2.815 -2.815 -0.896) 4.080 2.767 ( 0.391 -0.391 -2.036) 2.109 2.946 ( 1.419 -1.419 2.956) 3.573 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 4.978 -4.978 -6.132) 9.336 0.699 ( 9.978 -9.978 -5.327) 15.083 1.026 ( 1.013 -1.013 -7.417) 7.554 1.245 ( 11.988 -11.988 -5.838) 17.931 1.374 ( 8.242 -8.242 -0.468) 11.665 1.534 ( 12.530 -12.530 3.341) 18.032 2.321 ( 1.788 -1.788 -4.333) 5.017 2.438 ( 4.881 -4.881 -1.871) 7.153 2.540 ( 7.532 -7.532 -0.191) 10.654 2.702 ( -4.291 4.291 4.092) 7.320 2.789 ( -3.437 3.437 -3.832) 6.189 2.938 ( 1.541 -1.541 1.542) 2.670 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 6.676 -6.676 0.000) 9.441 0.444 ( 9.769 -9.769 0.000) 13.816 0.842 ( 17.906 -17.906 0.000) 25.323 0.931 ( 2.818 -2.818 0.000) 3.985 1.244 ( 5.634 -5.634 0.000) 7.967 1.249 ( 13.792 -13.792 0.000) 19.504 2.253 ( 2.094 -2.094 0.000) 2.962 2.317 ( 4.761 -4.761 0.000) 6.733 2.359 ( 7.175 -7.175 0.000) 10.147 2.820 ( -2.651 2.651 0.000) 3.748 2.836 ( -3.525 3.525 0.000) 4.985 2.914 ( 1.306 -1.306 0.000) 1.847 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 -0.000 13.105) 13.105 0.618 ( 0.000 -0.000 13.105) 13.105 0.975 ( 0.000 -0.000 16.600) 16.600 0.995 ( 0.000 -0.000 4.687) 4.687 0.995 ( 0.000 -0.000 4.687) 4.687 1.823 ( 0.000 -0.000 20.951) 20.951 2.253 ( 0.000 -0.000 0.511) 0.511 2.453 ( 0.000 -0.000 9.427) 9.427 2.453 ( 0.000 -0.000 9.427) 9.427 2.766 ( -0.000 0.000 -4.642) 4.642 2.766 ( -0.000 0.000 -4.642) 4.642 2.918 ( -0.000 0.000 -1.274) 1.274 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 1.166 -1.166 12.015) 12.128 0.820 ( -5.752 5.752 9.697) 12.657 1.038 ( -2.121 2.121 1.631) 3.414 1.069 ( -1.347 1.347 4.986) 5.338 1.294 ( -9.546 9.546 14.139) 19.549 2.001 ( 2.875 -2.875 16.849) 17.332 2.265 ( -1.704 1.704 -1.530) 2.855 2.575 ( -1.481 1.481 8.744) 8.991 2.583 ( -1.344 1.344 6.277) 6.559 2.676 ( 2.310 -2.310 -3.564) 4.834 2.718 ( -0.561 0.561 -4.869) 4.933 2.911 ( -1.104 1.104 -1.978) 2.520 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 1.558 -1.558 10.120) 10.357 1.008 ( -6.385 6.385 -4.747) 10.202 1.117 ( -5.835 5.835 -2.747) 8.698 1.194 ( -1.657 1.657 14.207) 14.399 1.669 ( -10.141 10.141 12.148) 18.795 2.063 ( 4.698 -4.698 9.800) 11.840 2.306 ( -3.820 3.820 -2.225) 5.842 2.459 ( 6.091 -6.091 -7.711) 11.561 2.651 ( -1.088 1.088 -4.118) 4.396 2.730 ( -1.735 1.735 5.857) 6.350 2.749 ( -1.919 1.919 5.506) 6.139 2.919 ( -1.279 1.279 -1.649) 2.447 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.954 -0.954 5.297) 5.466 1.018 ( -3.481 3.481 -10.664) 11.746 1.254 ( -8.963 8.963 -1.841) 12.808 1.423 ( -2.802 2.802 15.504) 16.002 1.935 ( 0.980 -0.980 7.187) 7.319 2.089 ( -4.683 4.683 5.223) 8.434 2.209 ( 7.244 -7.244 -9.543) 14.001 2.369 ( -3.965 3.965 -2.970) 6.345 2.611 ( -1.189 1.189 -6.510) 6.724 2.804 ( 0.783 -0.783 1.437) 1.814 2.837 ( -1.338 1.338 5.720) 6.025 2.932 ( -0.893 0.893 -0.057) 1.265 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -1.192 1.192 -0.460) 1.748 0.952 ( -2.109 2.109 -11.741) 12.114 1.465 ( -9.666 9.666 1.096) 13.713 1.642 ( -1.919 1.919 14.048) 14.308 1.864 ( 6.431 -6.431 1.831) 9.278 1.939 ( 6.408 -6.408 -10.034) 13.521 2.312 ( -7.748 7.748 2.713) 11.289 2.414 ( -3.301 3.301 -3.278) 5.704 2.563 ( -1.302 1.302 -7.108) 7.343 2.747 ( 3.538 -3.538 -2.622) 5.649 2.913 ( -0.569 0.569 4.198) 4.275 2.960 ( -0.291 0.291 2.561) 2.593 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -1.138 1.138 -10.772) 10.892 0.935 ( -3.255 3.255 -6.263) 7.773 1.588 ( 2.443 -2.443 -2.632) 4.343 1.702 ( 6.365 -6.365 -2.986) 9.484 1.819 ( -0.404 0.404 12.955) 12.968 1.851 ( -6.452 6.452 1.529) 9.251 2.396 ( -0.044 0.044 -3.997) 3.997 2.496 ( -4.683 4.683 0.552) 6.646 2.507 ( -1.093 1.093 -7.908) 8.057 2.615 ( 2.571 -2.571 -5.994) 7.011 2.960 ( -0.042 0.042 3.252) 3.253 2.996 ( 0.921 -0.921 4.509) 4.694 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.080 -0.080 -8.298) 8.299 0.918 ( -3.967 3.967 -11.274) 12.593 1.445 ( 6.844 -6.844 -0.182) 9.681 1.536 ( 5.132 -5.132 -3.073) 7.881 1.942 ( 2.064 -2.064 11.831) 12.186 2.099 ( -10.041 10.041 4.684) 14.953 2.241 ( 9.236 -9.236 -3.751) 13.589 2.432 ( -0.575 0.575 -8.838) 8.876 2.554 ( -3.196 3.196 -4.708) 6.526 2.580 ( -2.780 2.780 -2.869) 4.868 2.988 ( 0.376 -0.376 2.510) 2.566 3.001 ( 3.273 -3.273 4.027) 6.135 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 1.777 -1.777 -4.766) 5.388 0.869 ( -2.600 2.600 -10.169) 10.813 1.266 ( 9.776 -9.776 1.768) 13.938 1.435 ( 1.836 -1.836 -1.839) 3.181 1.953 ( 12.716 -12.716 -2.885) 18.214 1.966 ( 6.343 -6.343 7.819) 11.900 2.350 ( -0.488 0.488 -6.814) 6.849 2.364 ( -8.895 8.895 4.263) 13.282 2.570 ( -0.160 0.160 -1.989) 2.001 2.601 ( -3.723 3.723 -3.902) 6.554 2.928 ( 6.279 -6.279 1.864) 9.073 2.997 ( 0.894 -0.894 1.449) 1.923 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 3.639 -3.639 0.000) 5.147 0.808 ( 3.213 -3.213 0.000) 4.544 1.083 ( 6.615 -6.615 0.000) 9.355 1.376 ( 3.289 -3.289 0.000) 4.651 1.631 ( 14.121 -14.121 0.000) 19.971 1.818 ( 10.467 -10.467 0.000) 14.803 2.318 ( 0.262 -0.262 0.000) 0.371 2.519 ( 3.213 -3.213 0.000) 4.543 2.570 ( -6.359 6.359 0.000) 8.992 2.665 ( -4.072 4.072 0.000) 5.759 2.773 ( 7.754 -7.754 0.000) 10.965 2.980 ( 1.378 -1.378 0.000) 1.948 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 -0.000 2.475) 2.475 0.822 ( 0.000 -0.000 2.475) 2.475 1.157 ( 0.000 -0.000 11.948) 11.948 1.157 ( 0.000 -0.000 11.948) 11.948 1.288 ( 0.000 -0.000 11.325) 11.325 2.196 ( 0.000 -0.000 11.832) 11.832 2.220 ( -0.000 0.000 -3.711) 3.711 2.622 ( -0.000 0.000 -1.359) 1.359 2.622 ( -0.000 0.000 -1.359) 1.359 2.686 ( 0.000 -0.000 4.223) 4.223 2.686 ( 0.000 -0.000 4.223) 4.223 2.854 ( -0.000 0.000 -4.502) 4.502 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -3.004 3.004 -5.374) 6.851 0.868 ( -4.677 4.677 -2.436) 7.049 1.158 ( 7.359 -7.359 10.142) 14.532 1.326 ( -1.251 1.251 15.521) 15.621 1.575 ( -9.782 9.782 10.980) 17.662 2.169 ( 0.227 -0.227 -5.250) 5.259 2.278 ( 1.020 -1.020 6.207) 6.372 2.504 ( 5.092 -5.092 -7.094) 10.109 2.574 ( -0.431 0.431 -6.090) 6.120 2.774 ( -1.013 1.013 6.963) 7.109 2.777 ( -1.172 1.172 6.015) 6.240 2.838 ( -2.775 2.775 -3.964) 5.578 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -3.072 3.072 -10.318) 11.195 0.988 ( -8.027 8.027 -1.666) 11.473 1.094 ( 5.770 -5.770 5.344) 9.754 1.540 ( -2.154 2.154 15.328) 15.628 1.896 ( -8.857 8.857 7.673) 14.689 2.089 ( 1.477 -1.477 -5.596) 5.973 2.271 ( 6.736 -6.736 -8.332) 12.656 2.310 ( 0.211 -0.211 1.214) 1.250 2.516 ( -0.749 0.749 -6.705) 6.789 2.834 ( 0.119 -0.119 1.789) 1.797 2.868 ( -1.182 1.182 5.092) 5.360 2.877 ( -2.924 2.924 -1.142) 4.291 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -2.819 2.819 -11.485) 12.158 0.997 ( 5.972 -5.972 3.314) 9.072 1.215 ( -12.343 12.343 -1.441) 17.515 1.751 ( -2.129 2.129 13.546) 13.876 1.962 ( 5.749 -5.749 -9.318) 12.366 1.975 ( 3.540 -3.540 -4.502) 6.732 2.190 ( -5.828 5.828 4.013) 9.167 2.325 ( -1.806 1.806 -1.702) 3.069 2.458 ( -0.976 0.976 -7.170) 7.302 2.802 ( 3.253 -3.253 -1.063) 4.722 2.937 ( -0.859 0.859 3.255) 3.474 2.942 ( -2.989 2.989 0.962) 4.335 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -2.532 2.532 -9.252) 9.921 0.891 ( 3.868 -3.868 -2.390) 5.969 1.486 ( -10.365 10.365 0.485) 14.666 1.735 ( 3.505 -3.505 -6.364) 8.067 1.845 ( 4.500 -4.500 -3.013) 7.042 1.935 ( -1.652 1.652 11.956) 12.182 2.323 ( -2.930 2.930 -0.518) 4.176 2.386 ( -5.240 5.240 -0.048) 7.411 2.396 ( -0.906 0.906 -7.912) 8.015 2.671 ( 5.987 -5.987 -3.412) 9.128 2.981 ( -0.566 0.566 2.008) 2.162 3.022 ( -2.074 2.074 2.558) 3.892 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.598 1.598 -4.873) 5.372 0.785 ( 1.127 -1.127 -5.375) 5.606 1.507 ( 2.507 -2.507 -2.369) 4.264 1.674 ( 6.741 -6.741 -0.498) 9.547 1.883 ( -11.752 11.752 0.895) 16.644 2.089 ( -0.468 0.468 11.151) 11.171 2.317 ( -0.542 0.542 -9.283) 9.315 2.368 ( -0.430 0.430 1.249) 1.389 2.477 ( 5.481 -5.481 -5.342) 9.414 2.494 ( -3.764 3.764 -0.282) 5.330 3.009 ( -0.307 0.307 1.101) 1.183 3.073 ( 0.136 -0.136 1.979) 1.989 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.044 -0.044 0.000) 0.063 0.756 ( -1.882 1.882 0.000) 2.661 1.453 ( 1.400 -1.400 0.000) 1.980 1.491 ( 9.065 -9.065 0.000) 12.819 2.144 ( -7.084 7.084 0.000) 10.019 2.144 ( 4.343 -4.343 0.000) 6.142 2.224 ( 6.966 -6.966 0.000) 9.851 2.264 ( -2.453 2.453 0.000) 3.469 2.470 ( -4.184 4.184 0.000) 5.917 2.557 ( -1.814 1.814 0.000) 2.566 3.017 ( 0.196 -0.196 0.000) 0.277 3.048 ( 3.296 -3.296 0.000) 4.662 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 0.000 -8.023) 8.023 0.743 ( -0.000 0.000 -8.023) 8.023 1.469 ( 0.000 -0.000 4.601) 4.601 1.487 ( 0.000 -0.000 15.736) 15.736 1.487 ( 0.000 -0.000 15.736) 15.736 2.091 ( -0.000 0.000 -7.373) 7.373 2.342 ( 0.000 -0.000 1.660) 1.660 2.499 ( -0.000 0.000 -6.531) 6.531 2.499 ( -0.000 0.000 -6.531) 6.531 2.740 ( -0.000 0.000 -4.851) 4.851 2.836 ( 0.000 -0.000 5.915) 5.915 2.836 ( 0.000 -0.000 5.915) 5.915 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -1.568 1.568 -10.868) 11.092 0.728 ( -7.559 7.559 -8.511) 13.664 1.357 ( 8.693 -8.693 5.595) 13.508 1.670 ( -1.134 1.134 14.427) 14.515 1.790 ( -7.941 7.941 8.706) 14.209 2.014 ( -0.542 0.542 -7.534) 7.573 2.317 ( 3.138 -3.138 -3.577) 5.700 2.353 ( 4.014 -4.014 -4.538) 7.268 2.428 ( -0.331 0.331 -6.830) 6.846 2.755 ( -4.332 4.332 -2.664) 6.680 2.887 ( 0.573 -0.573 3.514) 3.606 2.900 ( -0.569 0.569 4.204) 4.280 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -2.665 2.665 -10.780) 11.419 0.895 ( -13.270 13.270 -4.092) 19.208 1.209 ( 8.772 -8.772 2.598) 12.674 1.850 ( -1.721 1.721 11.994) 12.238 1.937 ( -0.336 0.336 -5.497) 5.518 1.979 ( 0.793 -0.793 -1.243) 1.674 2.150 ( 0.708 -0.708 -1.411) 1.731 2.299 ( 0.629 -0.629 -1.608) 1.837 2.361 ( -0.570 0.570 -7.004) 7.051 2.842 ( -3.564 3.564 0.046) 5.040 2.880 ( 1.267 -1.267 0.415) 1.839 2.951 ( -0.659 0.659 2.408) 2.582 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -3.536 3.536 -6.304) 8.046 1.027 ( 8.476 -8.476 -0.125) 11.987 1.194 ( -14.832 14.832 -0.486) 20.981 1.797 ( 7.105 -7.105 -3.809) 10.745 1.876 ( 1.561 -1.561 -3.157) 3.853 2.011 ( -2.165 2.165 8.984) 9.491 2.261 ( -5.356 5.356 1.639) 7.749 2.285 ( -1.089 1.089 -1.288) 2.007 2.297 ( -0.466 0.466 -6.661) 6.693 2.778 ( 5.338 -5.338 -0.731) 7.584 2.965 ( -4.507 4.507 0.742) 6.417 2.984 ( -0.636 0.636 1.019) 1.359 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -3.155 3.155 0.000) 4.462 0.849 ( 6.497 -6.497 0.000) 9.188 1.486 ( -8.066 8.066 0.000) 11.407 1.675 ( -1.318 1.318 0.000) 1.864 1.797 ( 4.219 -4.219 0.000) 5.966 2.133 ( -3.019 3.019 0.000) 4.270 2.244 ( 0.676 -0.676 0.000) 0.956 2.313 ( -2.410 2.410 0.000) 3.408 2.391 ( -5.167 5.167 0.000) 7.308 2.627 ( 7.504 -7.504 0.000) 10.613 3.004 ( -0.608 0.608 0.000) 0.859 3.054 ( -2.713 2.713 0.000) 3.836 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -0.000 0.000 -11.192) 11.192 0.514 ( -0.000 0.000 -11.192) 11.192 1.495 ( -0.000 0.000 -1.560) 1.560 1.808 ( 0.000 -0.000 12.374) 12.374 1.808 ( 0.000 -0.000 12.374) 12.374 1.926 ( -0.000 0.000 -6.440) 6.440 2.320 ( -0.000 0.000 -1.982) 1.982 2.349 ( -0.000 0.000 -6.777) 6.777 2.349 ( -0.000 0.000 -6.777) 6.777 2.661 ( -0.000 0.000 -2.201) 2.201 2.934 ( 0.000 -0.000 2.909) 2.909 2.934 ( 0.000 -0.000 2.909) 2.909 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -1.696 1.696 -7.932) 8.287 0.554 ( -11.747 11.747 -5.352) 17.453 1.396 ( 6.291 -6.291 -0.621) 8.918 1.873 ( -0.513 0.513 -3.427) 3.503 1.937 ( -0.929 0.929 8.455) 8.557 1.980 ( -3.607 3.607 7.090) 8.734 2.189 ( 6.133 -6.133 -5.922) 10.503 2.280 ( -0.214 0.214 -5.643) 5.652 2.297 ( 0.548 -0.548 -1.319) 1.530 2.718 ( -5.435 5.435 -0.772) 7.725 2.939 ( 1.755 -1.755 1.135) 2.729 2.962 ( -0.289 0.289 1.364) 1.424 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -3.311 3.311 0.000) 4.683 0.845 ( -15.439 15.439 0.000) 21.834 1.224 ( 8.617 -8.617 0.000) 12.186 1.866 ( -0.395 0.395 0.000) 0.558 1.960 ( 8.701 -8.701 0.000) 12.304 2.021 ( -1.838 1.838 0.000) 2.600 2.142 ( -5.504 5.504 0.000) 7.784 2.247 ( -0.196 0.196 0.000) 0.278 2.278 ( 0.435 -0.435 0.000) 0.616 2.844 ( -5.085 5.085 0.000) 7.192 2.884 ( 2.966 -2.966 0.000) 4.194 2.977 ( -0.467 0.467 0.000) 0.660 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 -0.000 0.000) 0.000 0.352 ( 0.000 -0.000 0.000) 0.000 1.462 ( 0.000 -0.000 0.000) 0.000 1.847 ( 0.000 -0.000 0.000) 0.000 1.979 ( -0.000 0.000 -0.000) 0.000 1.979 ( -0.000 0.000 -0.000) 0.000 2.242 ( 0.000 -0.000 0.000) 0.000 2.242 ( 0.000 -0.000 0.000) 0.000 2.296 ( 0.000 -0.000 0.000) 0.000 2.637 ( 0.000 -0.000 0.000) 0.000 2.966 ( 0.000 -0.000 0.000) 0.000 2.966 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 -3.002 12.682) 13.033 0.688 ( 0.000 5.626 10.802) 12.179 1.008 ( 0.000 1.331 4.322) 4.523 1.174 ( 0.000 15.652 -2.557) 15.860 1.218 ( 0.000 15.947 15.656) 22.347 1.771 ( 0.000 -2.881 21.278) 21.472 2.281 ( 0.000 2.175 0.013) 2.175 2.469 ( 0.000 1.396 8.026) 8.147 2.548 ( 0.000 6.941 8.652) 11.092 2.729 ( -0.000 -3.083 -5.215) 6.059 2.738 ( -0.000 -2.378 -4.486) 5.078 2.938 ( 0.000 1.799 0.103) 1.802 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -2.531 -2.772 9.518) 10.231 0.885 ( -11.472 1.345 2.960) 11.924 1.103 ( 0.828 4.107 8.857) 9.798 1.285 ( 0.081 11.889 -3.906) 12.514 1.594 ( -4.381 16.284 12.605) 21.054 1.933 ( 4.298 -1.791 15.924) 16.590 2.319 ( -4.308 2.601 -1.921) 5.386 2.531 ( 4.474 -5.683 -6.102) 9.463 2.578 ( -2.731 -0.871 5.544) 6.242 2.682 ( -3.658 -2.531 -4.397) 6.255 2.764 ( 0.902 7.430 6.779) 10.098 2.956 ( 1.021 2.445 -0.326) 2.670 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -5.292 -1.988 5.192) 7.676 0.997 ( -13.552 -2.866 -5.900) 15.056 1.280 ( 0.717 6.401 11.776) 13.422 1.378 ( -1.536 10.514 -1.395) 10.716 1.889 ( 3.404 5.573 8.584) 10.786 2.029 ( -0.642 5.266 10.447) 11.717 2.301 ( 5.707 -7.927 -9.169) 13.398 2.390 ( -6.554 3.317 -3.207) 8.015 2.628 ( -4.501 -2.773 -3.482) 6.331 2.668 ( -4.595 -4.042 2.194) 6.501 2.888 ( 3.525 6.429 4.857) 8.795 2.961 ( 1.980 2.048 -0.083) 2.850 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -7.308 -0.523 0.605) 7.352 1.006 ( -8.622 -2.688 -8.485) 12.392 1.465 ( -4.595 7.364 4.843) 9.940 1.539 ( -1.066 7.662 7.711) 10.922 1.860 ( 9.902 -3.261 4.277) 11.268 2.034 ( 5.673 -8.391 -9.776) 14.077 2.280 ( -6.306 9.026 5.834) 12.461 2.451 ( -5.298 3.258 -4.834) 7.877 2.600 ( -4.597 -1.703 -5.007) 7.007 2.676 ( -3.758 -6.969 0.938) 7.973 2.934 ( 4.179 3.375 1.834) 5.676 2.962 ( 3.073 1.494 1.939) 3.929 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -6.231 0.000 -6.231) 8.811 0.958 ( -6.184 -0.000 -6.184) 8.745 1.611 ( -0.299 -0.000 -0.299) 0.423 1.686 ( 5.014 0.000 5.014) 7.091 1.763 ( 4.230 -0.000 4.230) 5.983 1.837 ( -1.917 0.000 -1.917) 2.711 2.432 ( -4.272 0.000 -4.272) 6.041 2.460 ( -2.578 -0.000 -2.578) 3.646 2.591 ( -2.820 0.000 -2.820) 3.987 2.642 ( -2.770 -0.000 -2.770) 3.917 2.936 ( 2.294 0.000 2.294) 3.245 2.965 ( 3.276 0.000 3.276) 4.634 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -0.000 -0.213 -0.114) 0.241 0.874 ( 0.000 -4.681 12.074) 12.950 1.108 ( 0.000 8.870 -3.230) 9.440 1.189 ( 0.000 3.194 12.765) 13.158 1.536 ( 0.000 14.710 12.724) 19.450 2.149 ( 0.000 -3.032 12.217) 12.588 2.238 ( -0.000 1.506 -4.017) 4.290 2.556 ( -0.000 -5.885 -7.003) 9.148 2.606 ( -0.000 -1.500 -2.665) 3.058 2.665 ( 0.000 -1.801 4.530) 4.875 2.765 ( 0.000 6.718 6.997) 9.700 2.907 ( 0.000 3.726 -2.767) 4.641 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -8.099 -1.791 -5.272) 9.828 0.921 ( 0.605 -7.854 9.499) 12.340 1.171 ( -0.542 11.967 -5.906) 13.356 1.391 ( -0.489 4.502 14.482) 15.173 1.851 ( -3.819 13.315 9.882) 17.015 2.148 ( 5.622 -1.419 0.417) 5.814 2.273 ( -4.683 0.991 0.736) 4.843 2.351 ( 4.845 -8.187 -8.916) 13.038 2.550 ( -3.320 -2.213 -5.919) 7.138 2.716 ( -2.916 -3.901 4.926) 6.928 2.893 ( 1.467 5.905 3.222) 6.885 2.929 ( 0.343 4.595 -0.818) 4.680 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -8.419 -0.612 -8.400) 11.909 0.912 ( 0.337 -6.988 5.088) 8.651 1.284 ( -5.236 12.476 -3.127) 13.887 1.605 ( -1.422 3.691 13.308) 13.884 2.012 ( 5.642 -1.649 0.285) 5.885 2.063 ( 3.657 -6.489 -10.328) 12.734 2.181 ( -1.983 7.202 3.365) 8.193 2.333 ( -3.707 1.913 -1.293) 4.368 2.504 ( -3.932 -1.297 -6.004) 7.293 2.730 ( -2.908 -6.692 1.634) 7.477 2.938 ( 0.714 3.233 0.215) 3.318 2.978 ( 2.495 4.351 1.810) 5.332 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -3.746 2.040 -8.388) 9.411 0.879 ( -1.528 -4.231 -0.821) 4.573 1.488 ( -8.844 10.415 0.222) 13.665 1.765 ( 0.360 -4.331 1.269) 4.528 1.831 ( 1.090 -1.155 0.185) 1.599 1.894 ( 7.379 -3.259 -0.848) 8.111 2.327 ( -3.959 3.948 -0.789) 5.646 2.377 ( -3.998 1.568 -2.382) 4.911 2.491 ( -2.435 4.393 -4.065) 6.461 2.660 ( 0.033 -8.126 -2.281) 8.440 2.967 ( 0.629 1.169 1.668) 2.131 3.011 ( 1.254 1.958 2.157) 3.172 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.864 4.474 -6.007) 7.540 0.833 ( -3.289 -1.177 -6.712) 7.566 1.509 ( 0.183 -7.081 -5.413) 8.915 1.698 ( 7.588 -3.984 -0.379) 8.579 1.861 ( -9.968 8.641 1.570) 13.285 1.971 ( -0.347 1.808 10.510) 10.670 2.343 ( -1.331 -3.379 -2.976) 4.695 2.375 ( -2.663 -0.780 -4.336) 5.147 2.518 ( 0.818 -4.682 -4.987) 6.889 2.562 ( -0.268 7.785 -2.496) 8.179 2.985 ( -0.162 -0.775 1.613) 1.797 3.041 ( 0.591 -0.912 3.123) 3.307 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 5.037 5.653 -2.953) 8.127 0.789 ( -4.090 1.388 -7.790) 8.907 1.399 ( -2.269 -7.461 -1.179) 7.887 1.520 ( 10.703 -6.736 -0.655) 12.663 2.070 ( 2.247 -2.530 6.760) 7.560 2.130 ( -8.847 7.714 3.107) 12.142 2.212 ( 4.858 -6.618 0.974) 8.268 2.307 ( -1.287 -1.636 -7.298) 7.589 2.488 ( -4.781 3.080 -4.210) 7.076 2.609 ( 1.714 5.508 -1.669) 6.005 2.989 ( -0.925 -2.373 1.086) 2.769 3.029 ( 2.399 -3.812 1.957) 4.911 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 8.412 5.471 -0.000) 10.035 0.801 ( -3.135 1.742 0.000) 3.587 1.306 ( 12.248 -7.117 -0.000) 14.166 1.349 ( -4.126 -8.547 0.000) 9.491 1.881 ( 10.082 -15.486 0.000) 18.479 2.109 ( 11.382 -0.105 -0.000) 11.383 2.273 ( -4.270 -1.129 0.000) 4.416 2.388 ( -9.393 8.866 0.000) 12.916 2.554 ( -4.481 3.160 0.000) 5.483 2.612 ( 3.461 2.755 -0.000) 4.424 2.928 ( 5.182 -6.921 0.000) 8.646 2.985 ( -0.738 -2.801 0.000) 2.897 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.000 -1.454 -7.682) 7.818 0.923 ( 0.000 13.199 -6.951) 14.918 1.190 ( -0.000 -12.284 9.090) 15.282 1.513 ( 0.000 2.315 14.859) 15.038 1.779 ( 0.000 13.487 8.984) 16.205 2.107 ( -0.000 1.282 -7.353) 7.464 2.308 ( -0.000 -2.616 1.868) 3.214 2.384 ( -0.000 -7.929 -7.337) 10.803 2.482 ( -0.000 -1.463 -6.298) 6.466 2.798 ( 0.000 -3.364 5.116) 6.123 2.829 ( 0.000 5.693 -3.006) 6.438 2.898 ( 0.000 4.901 4.144) 6.418 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -5.342 0.277 -8.586) 10.116 1.023 ( -3.764 15.149 -5.829) 16.663 1.115 ( 3.531 -11.582 5.697) 13.382 1.702 ( -1.762 1.909 12.794) 13.055 1.988 ( -1.715 5.041 0.195) 5.328 2.032 ( 1.418 0.914 -6.790) 6.996 2.182 ( 3.130 -3.642 -3.206) 5.775 2.306 ( 0.073 -1.112 -0.436) 1.197 2.413 ( -2.606 -1.371 -6.366) 7.014 2.800 ( -1.227 -5.785 2.551) 6.441 2.880 ( -1.485 5.412 -0.918) 5.687 2.973 ( 1.630 4.191 1.852) 4.864 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -3.532 4.155 -7.372) 9.170 0.989 ( 4.263 -10.140 1.399) 11.089 1.229 ( -10.050 14.770 -1.675) 17.943 1.827 ( 3.522 -9.314 -6.576) 11.933 1.871 ( -2.546 0.144 6.488) 6.971 1.951 ( 3.261 0.240 -2.221) 3.953 2.258 ( -1.794 5.057 2.589) 5.958 2.299 ( -1.788 1.345 -2.161) 3.110 2.371 ( -2.409 2.269 -5.479) 6.400 2.741 ( 0.607 -7.971 -0.250) 7.998 2.953 ( -2.095 3.269 0.986) 4.006 3.007 ( 1.341 3.216 0.805) 3.576 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.008 7.106 -3.814) 8.065 0.837 ( 3.277 -7.829 -2.102) 8.744 1.476 ( -7.780 5.407 -1.073) 9.535 1.662 ( -3.147 -0.689 -1.934) 3.757 1.825 ( 5.079 -2.731 -2.350) 6.227 2.040 ( -3.687 0.651 8.068) 8.894 2.283 ( -1.632 -0.887 -5.279) 5.596 2.310 ( -2.952 1.672 -0.638) 3.452 2.442 ( -1.241 8.918 -0.600) 9.024 2.606 ( 3.830 -9.449 -1.747) 10.344 2.996 ( -0.596 0.259 0.680) 0.941 3.052 ( -1.263 2.175 1.178) 2.777 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 3.123 7.553 -0.000) 8.173 0.732 ( -0.048 -3.520 0.000) 3.521 1.446 ( -1.401 -7.021 0.000) 7.160 1.691 ( 8.491 -4.982 -0.000) 9.845 1.880 ( -12.965 11.732 0.000) 17.485 2.161 ( -6.249 -0.188 0.000) 6.252 2.222 ( 2.467 -1.191 -0.000) 2.740 2.374 ( -4.319 2.911 0.000) 5.209 2.420 ( 6.806 -10.211 0.000) 12.271 2.538 ( -0.146 7.304 -0.000) 7.305 3.003 ( -0.942 -1.123 0.000) 1.466 3.079 ( -0.208 -0.861 0.000) 0.886 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -0.000 1.055 -9.227) 9.287 0.741 ( 0.000 16.228 -7.910) 18.053 1.324 ( -0.000 -11.615 2.247) 11.831 1.811 ( 0.000 0.334 10.852) 10.857 1.943 ( 0.000 7.075 6.308) 9.479 1.947 ( -0.000 1.692 -5.609) 5.858 2.215 ( -0.000 -6.927 -5.761) 9.009 2.311 ( -0.000 -1.446 -2.108) 2.557 2.338 ( -0.000 -0.906 -6.467) 6.530 2.780 ( 0.000 7.543 -1.279) 7.650 2.883 ( -0.000 -4.535 2.496) 5.177 2.965 ( 0.000 2.544 1.894) 3.171 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -1.938 5.009 -5.061) 7.379 0.916 ( -7.713 17.695 -2.799) 19.505 1.181 ( 4.266 -11.745 0.458) 12.504 1.880 ( -0.902 0.147 -1.280) 1.573 1.927 ( 3.472 -10.451 -2.064) 11.205 1.963 ( -1.154 1.277 5.176) 5.455 2.192 ( -0.568 8.265 0.941) 8.338 2.272 ( -0.974 -0.711 -3.847) 4.032 2.279 ( -0.497 -0.641 -2.486) 2.615 2.835 ( 0.576 -6.553 0.726) 6.619 2.872 ( -2.679 6.403 0.009) 6.941 2.998 ( 1.013 2.309 0.517) 2.574 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -1.040 7.624 -0.000) 7.695 0.994 ( 5.720 -11.242 0.000) 12.614 1.209 ( -12.251 15.672 -0.000) 19.892 1.741 ( 3.970 -10.271 0.000) 11.012 1.865 ( 1.618 -0.444 -0.000) 1.678 2.040 ( -4.170 0.069 0.000) 4.170 2.244 ( -0.657 -0.228 0.000) 0.695 2.272 ( -1.258 0.064 0.000) 1.259 2.320 ( -1.496 9.517 -0.000) 9.634 2.736 ( 2.360 -8.555 0.000) 8.875 2.966 ( -2.932 3.393 -0.000) 4.484 3.016 ( 0.447 2.727 -0.000) 2.763 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 0.000 4.047 0.000) 4.047 0.639 ( 0.000 18.957 0.000) 18.957 1.332 ( -0.000 -10.108 0.000) 10.108 1.856 ( 0.000 0.727 0.000) 0.727 1.984 ( 0.000 0.386 0.000) 0.386 2.077 ( -0.000 -11.606 0.000) 11.606 2.090 ( 0.000 8.412 -0.000) 8.412 2.237 ( -0.000 -0.354 0.000) 0.354 2.284 ( -0.000 -0.991 0.000) 0.991 2.767 ( 0.000 8.343 0.000) 8.343 2.910 ( -0.000 -4.932 0.000) 4.932 2.986 ( 0.000 1.617 0.000) 1.617 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.000 -0.270 -5.479) 5.486 0.920 ( -0.000 -10.759 7.913) 13.355 1.232 ( 0.000 12.055 -5.867) 13.407 1.586 ( 0.000 4.180 12.285) 12.977 2.040 ( 0.000 5.683 -0.184) 5.686 2.140 ( -0.000 1.447 -7.168) 7.312 2.190 ( -0.000 -4.621 -3.304) 5.681 2.282 ( 0.000 0.089 3.383) 3.384 2.437 ( -0.000 -2.545 -5.579) 6.132 2.691 ( -0.000 -6.084 2.990) 6.779 2.943 ( 0.000 4.139 -1.477) 4.394 3.014 ( 0.000 4.652 1.732) 4.964 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -4.469 3.985 -3.250) 6.813 0.865 ( -0.064 -10.443 3.743) 11.094 1.332 ( -3.765 11.855 -2.963) 12.787 1.753 ( -0.913 2.210 8.983) 9.296 1.861 ( 1.093 -10.247 -11.106) 15.150 2.045 ( 5.043 0.189 -5.006) 7.108 2.257 ( -2.723 2.165 1.044) 3.632 2.332 ( 0.877 2.004 -1.331) 2.560 2.406 ( -4.437 4.734 -0.879) 6.548 2.639 ( -0.934 -8.373 0.857) 8.469 2.972 ( -0.012 2.615 -0.221) 2.625 3.051 ( 1.412 2.184 -0.014) 2.600 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -1.469 -0.000 -1.469) 2.078 0.784 ( -1.131 0.000 -1.131) 1.599 1.468 ( -4.474 -0.000 -4.474) 6.327 1.647 ( -3.448 0.000 -3.448) 4.876 1.875 ( 0.963 0.000 0.963) 1.362 1.953 ( 2.673 0.000 2.673) 3.781 2.300 ( -1.985 -0.000 -1.985) 2.807 2.302 ( -3.076 0.000 -3.076) 4.350 2.538 ( -1.000 0.000 -1.000) 1.414 2.540 ( -0.202 -0.000 -0.202) 0.285 2.989 ( 0.252 -0.000 0.252) 0.356 3.050 ( 0.625 0.000 0.625) 0.884 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -0.000 5.070 -4.070) 6.502 1.043 ( -0.000 -12.253 2.504) 12.506 1.112 ( -0.000 15.009 -4.168) 15.577 1.825 ( 0.000 0.897 8.007) 8.057 1.878 ( -0.000 -10.722 -7.542) 13.109 1.991 ( -0.000 2.000 -4.717) 5.123 2.247 ( 0.000 3.632 2.800) 4.586 2.300 ( -0.000 4.815 -0.601) 4.853 2.312 ( 0.000 -1.345 -5.431) 5.595 2.740 ( -0.000 -7.984 1.455) 8.115 2.926 ( -0.000 4.932 -0.090) 4.933 3.030 ( 0.000 2.734 0.035) 2.734 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.913 9.630 -1.004) 9.725 0.905 ( 2.024 -12.344 0.189) 12.510 1.279 ( -5.953 13.584 -1.573) 14.914 1.668 ( 1.109 -11.326 -4.293) 12.163 1.883 ( -0.275 0.076 0.081) 0.297 1.986 ( -0.075 0.634 1.972) 2.073 2.254 ( -0.891 -0.435 -2.206) 2.418 2.259 ( -1.305 -0.347 -1.623) 2.111 2.421 ( -0.576 10.439 0.710) 10.479 2.649 ( 0.589 -9.634 0.136) 9.653 2.976 ( -0.849 2.343 0.278) 2.508 3.046 ( 0.391 1.519 -0.192) 1.580 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 1.543 -9.719 0.000) 9.840 0.768 ( 1.360 11.439 -0.000) 11.519 1.396 ( -3.490 -6.806 0.000) 7.648 1.629 ( -7.545 7.940 -0.000) 10.953 1.848 ( 4.788 -1.033 -0.000) 4.899 2.027 ( -4.426 -1.163 0.000) 4.576 2.245 ( -0.219 0.431 -0.000) 0.484 2.284 ( -3.565 1.002 0.000) 3.703 2.518 ( 2.324 -10.606 0.000) 10.858 2.539 ( 0.154 9.751 -0.000) 9.752 2.990 ( -0.212 -0.900 0.000) 0.925 3.061 ( -0.807 0.374 0.000) 0.889 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 8.692 0.000) 8.692 1.055 ( 0.000 17.363 -0.000) 17.363 1.065 ( -0.000 -13.079 0.000) 13.079 1.794 ( -0.000 -13.203 0.000) 13.203 1.874 ( 0.000 0.730 0.000) 0.730 1.993 ( 0.000 0.375 0.000) 0.375 2.231 ( -0.000 -0.084 0.000) 0.084 2.258 ( -0.000 -1.180 0.000) 1.180 2.306 ( 0.000 10.453 0.000) 10.453 2.756 ( -0.000 -8.589 0.000) 8.589 2.928 ( 0.000 5.305 0.000) 5.305 3.028 ( 0.000 1.900 0.000) 1.900 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 2.72e-04 1.94e-05 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -0.000 -12.341 0.000) 12.341 0.776 ( 0.000 12.341 0.000) 12.341 1.334 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 -0.000 0.000) 0.000 1.883 ( 0.000 -0.000 0.000) 0.000 1.998 ( 0.000 -0.000 0.000) 0.000 2.237 ( -0.000 -0.642 0.000) 0.642 2.237 ( 0.000 0.642 0.000) 0.642 2.541 ( -0.000 -10.401 0.000) 10.401 2.541 ( 0.000 10.401 0.000) 10.401 2.987 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 21.421 21.421 21.421 -0.000 -0.000 0.000 3/20736 20.0 9.111 9.111 9.111 -0.000 -0.000 0.000 3/20736 30.0 5.901 5.901 5.901 -0.000 -0.000 0.000 3/20736 40.0 4.464 4.464 4.464 -0.000 -0.000 0.000 3/20736 50.0 3.618 3.618 3.618 -0.000 -0.000 0.000 3/20736 60.0 3.048 3.048 3.048 -0.000 -0.000 0.000 3/20736 70.0 2.635 2.635 2.635 -0.000 -0.000 0.000 3/20736 80.0 2.320 2.320 2.320 -0.000 -0.000 0.000 3/20736 90.0 2.072 2.072 2.072 -0.000 -0.000 0.000 3/20736 100.0 1.871 1.871 1.871 -0.000 -0.000 0.000 3/20736 110.0 1.706 1.706 1.706 -0.000 -0.000 0.000 3/20736 120.0 1.567 1.567 1.567 -0.000 -0.000 0.000 3/20736 130.0 1.449 1.449 1.449 -0.000 -0.000 0.000 3/20736 140.0 1.348 1.348 1.348 -0.000 -0.000 0.000 3/20736 150.0 1.259 1.259 1.259 -0.000 -0.000 0.000 3/20736 160.0 1.182 1.182 1.182 -0.000 -0.000 0.000 3/20736 170.0 1.113 1.113 1.113 -0.000 -0.000 0.000 3/20736 180.0 1.052 1.052 1.052 -0.000 -0.000 0.000 3/20736 190.0 0.997 0.997 0.997 -0.000 -0.000 0.000 3/20736 200.0 0.948 0.948 0.948 -0.000 -0.000 0.000 3/20736 210.0 0.903 0.903 0.903 -0.000 -0.000 0.000 3/20736 220.0 0.863 0.863 0.863 -0.000 -0.000 0.000 3/20736 230.0 0.825 0.825 0.825 -0.000 -0.000 0.000 3/20736 240.0 0.791 0.791 0.791 -0.000 -0.000 0.000 3/20736 250.0 0.760 0.760 0.760 -0.000 -0.000 0.000 3/20736 260.0 0.731 0.731 0.731 -0.000 -0.000 0.000 3/20736 270.0 0.704 0.704 0.704 -0.000 -0.000 0.000 3/20736 280.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/20736 290.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/20736 300.0 0.634 0.634 0.634 -0.000 -0.000 0.000 3/20736 310.0 0.614 0.614 0.614 -0.000 -0.000 0.000 3/20736 320.0 0.595 0.595 0.595 -0.000 -0.000 0.000 3/20736 330.0 0.577 0.577 0.577 -0.000 -0.000 0.000 3/20736 340.0 0.560 0.560 0.560 -0.000 -0.000 0.000 3/20736 350.0 0.544 0.544 0.544 -0.000 -0.000 0.000 3/20736 360.0 0.529 0.529 0.529 -0.000 -0.000 0.000 3/20736 370.0 0.514 0.514 0.514 -0.000 -0.000 0.000 3/20736 380.0 0.501 0.501 0.501 -0.000 -0.000 0.000 3/20736 390.0 0.488 0.488 0.488 -0.000 -0.000 0.000 3/20736 400.0 0.476 0.476 0.476 -0.000 -0.000 0.000 3/20736 410.0 0.464 0.464 0.464 -0.000 -0.000 0.000 3/20736 420.0 0.453 0.453 0.453 -0.000 -0.000 0.000 3/20736 430.0 0.443 0.443 0.443 -0.000 -0.000 0.000 3/20736 440.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/20736 450.0 0.423 0.423 0.423 -0.000 -0.000 0.000 3/20736 460.0 0.414 0.414 0.414 -0.000 -0.000 0.000 3/20736 470.0 0.405 0.405 0.405 -0.000 -0.000 0.000 3/20736 480.0 0.397 0.397 0.397 -0.000 -0.000 0.000 3/20736 490.0 0.389 0.389 0.389 -0.000 -0.000 0.000 3/20736 500.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/20736 510.0 0.374 0.374 0.374 -0.000 -0.000 0.000 3/20736 520.0 0.366 0.366 0.366 -0.000 -0.000 0.000 3/20736 530.0 0.360 0.360 0.360 -0.000 -0.000 0.000 3/20736 540.0 0.353 0.353 0.353 -0.000 -0.000 0.000 3/20736 550.0 0.346 0.346 0.346 -0.000 -0.000 0.000 3/20736 560.0 0.340 0.340 0.340 -0.000 -0.000 0.000 3/20736 570.0 0.334 0.334 0.334 -0.000 -0.000 0.000 3/20736 580.0 0.329 0.329 0.329 -0.000 -0.000 0.000 3/20736 590.0 0.323 0.323 0.323 -0.000 -0.000 0.000 3/20736 600.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/20736 610.0 0.312 0.312 0.312 -0.000 -0.000 0.000 3/20736 620.0 0.307 0.307 0.307 -0.000 -0.000 0.000 3/20736 630.0 0.303 0.303 0.303 -0.000 -0.000 0.000 3/20736 640.0 0.298 0.298 0.298 -0.000 -0.000 0.000 3/20736 650.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/20736 660.0 0.289 0.289 0.289 -0.000 -0.000 0.000 3/20736 670.0 0.285 0.285 0.285 -0.000 -0.000 0.000 3/20736 680.0 0.280 0.280 0.280 -0.000 -0.000 0.000 3/20736 690.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/20736 700.0 0.272 0.272 0.272 -0.000 -0.000 0.000 3/20736 710.0 0.269 0.269 0.269 -0.000 -0.000 0.000 3/20736 720.0 0.265 0.265 0.265 -0.000 -0.000 0.000 3/20736 730.0 0.261 0.261 0.261 -0.000 -0.000 0.000 3/20736 740.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/20736 750.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/20736 760.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/20736 770.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/20736 780.0 0.244 0.244 0.244 -0.000 -0.000 0.000 3/20736 790.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/20736 800.0 0.238 0.238 0.238 -0.000 -0.000 0.000 3/20736 810.0 0.235 0.235 0.235 -0.000 -0.000 0.000 3/20736 820.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/20736 830.0 0.230 0.230 0.230 -0.000 -0.000 0.000 3/20736 840.0 0.227 0.227 0.227 -0.000 -0.000 0.000 3/20736 850.0 0.224 0.224 0.224 -0.000 -0.000 0.000 3/20736 860.0 0.222 0.222 0.222 -0.000 -0.000 0.000 3/20736 870.0 0.219 0.219 0.219 -0.000 -0.000 0.000 3/20736 880.0 0.217 0.217 0.217 -0.000 -0.000 0.000 3/20736 890.0 0.214 0.214 0.214 -0.000 -0.000 0.000 3/20736 900.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/20736 910.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/20736 920.0 0.207 0.207 0.207 -0.000 -0.000 0.000 3/20736 930.0 0.205 0.205 0.205 -0.000 -0.000 0.000 3/20736 940.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/20736 950.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/20736 960.0 0.199 0.199 0.199 -0.000 -0.000 0.000 3/20736 970.0 0.197 0.197 0.197 -0.000 -0.000 0.000 3/20736 980.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/20736 990.0 0.193 0.193 0.193 -0.000 -0.000 0.000 3/20736 1000.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:10:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|