----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:41:33]------------------------- 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 2.883619755000000 2.883619755000000 b 2.883619755000000 0.000000000000000 2.883619755000000 c 2.883619755000000 2.883619755000000 0.000000000000000 Atomic positions (fractional): *1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.767239510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.767239510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.767239510000000 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 2 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 2 3 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 4 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 2 5 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 6 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 8 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 2 *9 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 10 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 3 11 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 3 12 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.534479019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.534479019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.534479019999999 Atomic positions (fractional): *1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 2 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 2 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 2 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 2 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 2 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 2 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 2 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 2 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 2 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 2 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 2 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 2 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 2 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 2 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 2 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 2 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 2 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 2 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 2 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 2 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 2 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 2 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 2 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 2 *65 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 66 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 3 67 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 3 68 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 3 69 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 3 70 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 3 71 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 3 72 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 3 73 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 3 74 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 3 75 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 3 76 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 3 77 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 3 78 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 3 79 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 3 80 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 3 81 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 3 82 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 3 83 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 3 84 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 3 85 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 3 86 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 3 87 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 3 88 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 3 89 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 3 90 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 3 91 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 3 92 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 3 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 3 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 3 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 3 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2789519 0.0000000 0.0000000 0.0000000 2.2789519 0.0000000 0.0000000 0.0000000 2.2789519 -------------------------- Born effective charges -------------------------- 1 F -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 2 F -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 3 Sr 2.4164393 0.0000000 0.0000000 0.0000000 2.4164393 0.0000000 0.0000000 0.0000000 2.4164393 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.020 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:41:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:41:38]------------------------- 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 2.883619755000000 2.883619755000000 b 2.883619755000000 0.000000000000000 2.883619755000000 c 2.883619755000000 2.883619755000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.534479019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.534479019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.534479019999999 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 65 70 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 65 71 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 65 72 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 65 73 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 65 74 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 65 75 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 65 76 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 65 77 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 65 78 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 65 79 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 65 80 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 65 81 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 65 82 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 65 83 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 65 84 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 65 85 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 65 86 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 65 87 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 65 88 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 65 89 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 65 90 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 65 91 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 65 92 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 65 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 65 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 65 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 65 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2789519 0.0000000 0.0000000 0.0000000 2.2789519 0.0000000 0.0000000 0.0000000 2.2789519 -------------------------- Born effective charges -------------------------- 1 F -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 2 F -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 3 Sr 2.4164393 0.0000000 0.0000000 0.0000000 2.4164393 0.0000000 0.0000000 0.0000000 2.4164393 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:41:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:41:40]------------------------- 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 2.883619755000000 2.883619755000000 b 2.883619755000000 0.000000000000000 2.883619755000000 c 2.883619755000000 2.883619755000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.534479019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.534479019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.534479019999999 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 65 70 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 65 71 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 65 72 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 65 73 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 65 74 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 65 75 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 65 76 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 65 77 Sr 0.00000000000000 0.25000000000000 0.75000000000000 87.620 > 65 78 Sr 0.50000000000000 0.25000000000000 0.75000000000000 87.620 > 65 79 Sr 0.00000000000000 0.75000000000000 0.75000000000000 87.620 > 65 80 Sr 0.50000000000000 0.75000000000000 0.75000000000000 87.620 > 65 81 Sr 0.25000000000000 0.00000000000000 0.25000000000000 87.620 > 65 82 Sr 0.75000000000000 0.00000000000000 0.25000000000000 87.620 > 65 83 Sr 0.25000000000000 0.50000000000000 0.25000000000000 87.620 > 65 84 Sr 0.75000000000000 0.50000000000000 0.25000000000000 87.620 > 65 85 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 65 86 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 65 87 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 65 88 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 65 89 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 > 65 90 Sr 0.75000000000000 0.25000000000000 0.00000000000000 87.620 > 65 91 Sr 0.25000000000000 0.75000000000000 0.00000000000000 87.620 > 65 92 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 > 65 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 65 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 65 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 65 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2789519 0.0000000 0.0000000 0.0000000 2.2789519 0.0000000 0.0000000 0.0000000 2.2789519 -------------------------- Born effective charges -------------------------- 1 F -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 2 F -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 0.0000000 0.0000000 0.0000000 -1.2082197 3 Sr 2.4164393 0.0000000 0.0000000 0.0000000 2.4164393 0.0000000 0.0000000 0.0000000 2.4164393 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx) 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 ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.14, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 120 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 6.503 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 8.549 ( 0.000 0.000 0.000) 0.000 8.549 ( 0.000 0.000 0.000) 0.000 8.549 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -16.482 16.482 16.482) 28.548 0.580 ( -16.482 16.482 16.482) 28.548 1.029 ( -29.518 29.518 29.518) 51.127 6.521 ( -1.015 1.015 1.015) 1.758 6.521 ( -1.015 1.015 1.015) 1.758 8.516 ( 1.867 -1.867 -1.867) 3.233 8.526 ( 1.328 -1.328 -1.328) 2.299 8.526 ( 1.328 -1.328 -1.328) 2.299 11.406 ( 3.436 -3.436 -3.436) 5.951 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -15.398 15.398 15.398) 26.669 1.135 ( -15.398 15.398 15.398) 26.669 2.041 ( -28.760 28.760 28.760) 49.815 6.572 ( -1.864 1.864 1.864) 3.229 6.572 ( -1.864 1.864 1.864) 3.229 8.427 ( 3.105 -3.105 -3.105) 5.379 8.458 ( 2.594 -2.594 -2.594) 4.494 8.458 ( 2.594 -2.594 -2.594) 4.494 11.227 ( 6.864 -6.864 -6.864) 11.889 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -13.622 13.622 13.622) 23.593 1.640 ( -13.622 13.622 13.622) 23.593 3.017 ( -27.351 27.351 27.351) 47.373 6.649 ( -2.570 2.570 2.570) 4.452 6.649 ( -2.570 2.570 2.570) 4.452 8.310 ( 3.552 -3.552 -3.552) 6.151 8.347 ( 3.765 -3.765 -3.765) 6.522 8.347 ( 3.765 -3.765 -3.765) 6.522 10.933 ( 9.943 -9.943 -9.943) 17.223 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -11.201 11.201 11.201) 19.401 2.072 ( -11.201 11.201 11.201) 19.401 3.927 ( -24.919 24.919 24.919) 43.161 6.751 ( -3.325 3.325 3.325) 5.758 6.751 ( -3.325 3.325 3.325) 5.758 8.190 ( 3.212 -3.212 -3.212) 5.564 8.198 ( 4.816 -4.816 -4.816) 8.341 8.198 ( 4.816 -4.816 -4.816) 8.341 10.547 ( 12.148 -12.148 -12.148) 21.042 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -8.255 8.255 8.255) 14.298 2.411 ( -8.255 8.255 8.255) 14.298 4.725 ( -20.767 20.767 20.767) 35.970 6.881 ( -4.228 4.228 4.228) 7.323 6.881 ( -4.228 4.228 4.228) 7.323 8.016 ( 5.651 -5.651 -5.651) 9.788 8.016 ( 5.651 -5.651 -5.651) 9.788 8.100 ( 1.762 -1.762 -1.762) 3.052 10.106 ( 13.020 -13.020 -13.020) 22.552 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( -5.002 5.002 5.002) 8.664 2.641 ( -5.002 5.002 5.002) 8.664 5.337 ( -14.038 14.038 14.038) 24.315 7.042 ( -4.928 4.928 4.928) 8.536 7.042 ( -4.928 4.928 4.928) 8.536 7.812 ( 5.917 -5.917 -5.917) 10.248 7.812 ( 5.917 -5.917 -5.917) 10.248 8.082 ( -0.862 0.862 0.862) 1.493 9.668 ( 11.728 -11.728 -11.728) 20.314 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( -1.666 1.666 1.666) 2.886 2.757 ( -1.666 1.666 1.666) 2.886 5.670 ( -4.924 4.924 4.924) 8.529 7.201 ( -3.482 3.482 3.482) 6.031 7.201 ( -3.482 3.482 3.482) 6.031 7.630 ( 3.830 -3.830 -3.830) 6.633 7.630 ( 3.830 -3.830 -3.830) 6.633 8.140 ( -1.642 1.642 1.642) 2.844 9.348 ( 5.589 -5.589 -5.589) 9.681 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 -0.000 27.069) 27.069 0.626 ( 0.000 -0.000 27.069) 27.069 1.236 ( 0.000 -0.000 52.783) 52.783 6.484 ( -0.000 0.000 -1.674) 1.674 6.484 ( -0.000 0.000 -1.674) 1.674 8.442 ( -0.000 0.000 -9.307) 9.307 8.549 ( -0.000 0.000 -0.008) 0.008 8.549 ( -0.000 0.000 -0.008) 0.008 11.435 ( -0.000 0.000 -2.585) 2.585 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -8.950 8.950 23.614) 26.792 1.085 ( -10.656 10.656 23.920) 28.271 1.988 ( -12.969 12.969 46.626) 50.104 6.482 ( -1.874 1.874 -2.557) 3.683 6.528 ( -4.655 4.655 -1.801) 6.824 8.307 ( -0.048 0.048 -13.911) 13.911 8.524 ( 2.125 -2.125 0.229) 3.014 8.527 ( 1.926 -1.926 0.005) 2.724 11.319 ( 6.116 -6.116 -4.249) 9.636 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -10.559 10.559 19.990) 24.951 1.602 ( -10.335 10.335 22.377) 26.728 2.854 ( -18.497 18.497 38.781) 46.779 6.510 ( -3.575 3.575 -3.510) 6.155 6.634 ( -5.304 5.304 -0.185) 7.504 8.127 ( -0.555 0.555 -18.293) 18.310 8.461 ( 3.767 -3.767 0.116) 5.328 8.462 ( 3.786 -3.786 1.006) 5.447 11.068 ( 9.961 -9.961 -6.682) 15.592 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -9.547 9.547 16.940) 21.663 2.065 ( -7.714 7.714 21.268) 23.902 3.716 ( -20.436 20.436 31.597) 42.821 6.566 ( -5.240 5.240 -4.309) 8.572 6.765 ( -5.156 5.156 1.754) 7.500 7.916 ( -1.666 1.666 -22.257) 22.381 8.356 ( 5.534 -5.534 0.296) 7.833 8.377 ( 5.084 -5.084 2.213) 7.523 10.715 ( 12.726 -12.726 -8.518) 19.912 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -7.150 7.150 13.888) 17.179 2.443 ( -4.333 4.333 19.743) 20.672 4.508 ( -19.625 19.625 24.261) 36.863 6.656 ( -7.052 7.052 -4.611) 10.987 6.912 ( -5.080 5.080 3.118) 7.831 7.697 ( -3.253 3.253 -25.178) 25.595 8.213 ( 7.194 -7.194 0.474) 10.185 8.285 ( 5.618 -5.618 3.815) 8.813 10.297 ( 14.353 -14.353 -8.777) 22.115 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( -3.987 3.987 10.558) 11.969 2.717 ( -0.621 0.621 17.769) 17.790 5.156 ( -15.774 15.774 15.663) 27.257 6.789 ( -8.886 8.886 -4.206) 13.252 7.062 ( -4.998 4.998 1.614) 7.251 7.499 ( -5.118 5.118 -24.677) 25.717 8.036 ( 8.561 -8.561 0.597) 12.122 8.220 ( 4.496 -4.496 5.793) 8.602 9.869 ( 14.423 -14.423 -6.574) 21.431 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -0.605 0.605 6.990) 7.042 2.880 ( 3.183 -3.183 15.359) 16.005 5.568 ( -8.751 8.751 5.466) 13.528 6.967 ( -10.079 10.079 -3.134) 14.594 7.117 ( -4.087 4.087 -13.175) 14.387 7.421 ( -7.049 7.049 -10.734) 14.649 7.836 ( 9.163 -9.163 0.604) 12.973 8.220 ( 2.168 -2.168 7.198) 7.824 9.518 ( 11.283 -11.283 -0.400) 15.961 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 2.662 -2.662 3.427) 5.091 2.923 ( 6.910 -6.910 12.288) 15.700 5.673 ( 0.103 -0.103 -4.838) 4.840 6.991 ( -3.270 3.270 -20.403) 20.921 7.166 ( -8.577 8.577 -1.241) 12.192 7.520 ( -7.962 7.962 -5.427) 12.499 7.643 ( 7.175 -7.175 0.044) 10.147 8.257 ( 2.849 -2.849 8.087) 9.035 9.401 ( 2.338 -2.338 9.199) 9.775 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 5.819 -5.819 0.141) 8.230 2.842 ( 10.404 -10.404 8.299) 16.892 5.456 ( 9.424 -9.424 -13.091) 18.681 6.826 ( -2.528 2.528 -19.195) 19.525 7.248 ( 3.879 -3.879 2.297) 5.948 7.591 ( -5.589 5.589 -2.221) 8.210 7.638 ( -9.223 9.223 -8.194) 15.404 8.284 ( 4.376 -4.376 12.312) 13.780 9.605 ( -6.840 6.840 14.416) 17.360 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 9.006 -9.006 -2.627) 13.004 2.635 ( 13.461 -13.461 3.564) 19.368 4.955 ( 17.844 -17.844 -17.841) 30.905 6.676 ( -2.677 2.677 -16.809) 17.230 7.114 ( 8.457 -8.457 2.899) 12.306 7.769 ( -10.201 10.201 -7.691) 16.348 7.773 ( -10.292 10.292 -1.869) 14.675 8.348 ( 3.737 -3.737 14.544) 15.474 9.989 ( -11.001 11.001 14.471) 21.248 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 12.219 -12.219 -4.614) 17.886 2.307 ( 15.896 -15.896 -1.187) 22.512 4.249 ( 24.192 -24.192 -18.955) 39.112 6.565 ( -2.999 2.999 -13.805) 14.442 6.956 ( 7.846 -7.846 2.609) 11.399 7.932 ( -10.164 10.164 -5.125) 15.260 7.988 ( -9.563 9.563 -1.137) 13.571 8.433 ( 2.837 -2.837 12.715) 13.333 10.416 ( -11.928 11.928 12.551) 21.026 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 17.685 -17.685 -4.928) 25.491 1.887 ( 15.291 -15.291 -5.474) 22.307 3.423 ( 28.852 -28.852 -16.915) 44.170 6.493 ( -2.895 2.895 -10.442) 11.216 6.814 ( 6.641 -6.641 1.920) 9.586 8.112 ( -9.141 9.141 -2.624) 13.190 8.182 ( -7.954 7.954 -0.571) 11.263 8.503 ( 2.003 -2.003 8.945) 9.383 10.812 ( -10.934 10.934 9.542) 18.170 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 18.984 -18.984 -6.083) 27.528 1.441 ( 18.029 -18.029 -4.566) 25.902 2.544 ( 32.576 -32.576 -11.463) 47.474 6.457 ( -2.384 2.384 -6.248) 7.099 6.693 ( 5.306 -5.306 0.971) 7.567 8.286 ( -7.423 7.423 -0.813) 10.529 8.340 ( -6.058 6.058 -0.186) 8.570 8.545 ( 1.144 -1.144 4.527) 4.808 11.129 ( -8.689 8.689 5.431) 13.435 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 19.633 -19.633 0.000) 27.766 0.967 ( 20.065 -20.065 0.000) 28.376 1.681 ( 35.332 -35.332 0.000) 49.967 6.465 ( -1.632 1.632 0.000) 2.308 6.593 ( 3.766 -3.766 0.000) 5.325 8.429 ( -5.165 5.165 0.000) 7.304 8.456 ( -4.046 4.046 0.000) 5.722 8.554 ( 0.416 -0.416 0.000) 0.589 11.330 ( -5.861 5.861 0.000) 8.289 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 -0.000 26.908) 26.908 1.251 ( 0.000 -0.000 26.908) 26.908 2.426 ( 0.000 -0.000 49.831) 49.831 6.426 ( -0.000 0.000 -3.319) 3.319 6.426 ( -0.000 0.000 -3.319) 3.319 8.119 ( -0.000 0.000 -18.592) 18.592 8.548 ( -0.000 0.000 -0.125) 0.125 8.548 ( -0.000 0.000 -0.125) 0.125 11.347 ( -0.000 0.000 -4.995) 4.995 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -4.883 4.883 25.191) 26.120 1.660 ( -7.803 7.803 25.509) 27.794 3.064 ( -6.646 6.646 45.442) 46.403 6.404 ( -1.767 1.767 -4.183) 4.872 6.458 ( -5.887 5.887 -4.136) 9.296 7.880 ( -0.199 0.199 -22.993) 22.995 8.525 ( 1.805 -1.805 -0.169) 2.559 8.528 ( 1.547 -1.547 0.061) 2.189 11.201 ( 6.749 -6.749 -5.955) 11.250 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -6.220 6.220 22.259) 23.934 2.149 ( -8.603 8.603 24.609) 27.452 3.754 ( -10.855 10.855 38.044) 41.025 6.411 ( -3.495 3.495 -5.004) 7.034 6.578 ( -8.399 8.399 -4.354) 12.650 7.603 ( -0.935 0.935 -26.820) 26.852 8.461 ( 3.535 -3.535 -0.133) 5.001 8.482 ( 2.721 -2.721 0.686) 3.909 10.916 ( 11.305 -11.305 -6.517) 17.265 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -5.293 5.293 18.981) 20.403 2.602 ( -5.538 5.538 24.712) 25.924 4.425 ( -13.228 13.228 28.930) 34.452 6.453 ( -5.429 5.429 -5.430) 9.404 6.732 ( -9.011 9.011 -4.438) 13.495 7.313 ( -2.494 2.494 -29.493) 29.703 8.359 ( 5.234 -5.234 -0.082) 7.402 8.422 ( 3.534 -3.534 1.741) 5.292 10.547 ( 13.912 -13.912 -5.992) 20.567 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( -2.912 2.912 15.337) 15.880 2.964 ( -0.867 0.867 24.866) 24.896 5.009 ( -12.972 12.972 18.382) 25.970 6.542 ( -7.673 7.673 -5.134) 12.004 6.865 ( -7.400 7.400 -9.300) 14.000 7.069 ( -6.363 6.363 -26.285) 27.783 8.218 ( 6.858 -6.858 -0.065) 9.698 8.368 ( 3.523 -3.523 3.452) 6.061 10.156 ( 14.674 -14.674 -3.538) 21.051 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( 0.190 -0.190 11.373) 11.376 3.210 ( 4.270 -4.270 24.212) 24.954 5.417 ( -9.392 9.392 6.240) 14.674 6.692 ( -9.881 9.881 -4.096) 14.561 6.767 ( -5.505 5.505 -25.189) 26.364 7.097 ( -10.330 10.330 -10.613) 18.057 8.042 ( 8.211 -8.211 -0.080) 11.612 8.351 ( 2.289 -2.289 5.684) 6.541 9.816 ( 12.988 -12.988 1.535) 18.431 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 3.346 -3.346 7.407) 8.790 3.321 ( 9.318 -9.318 21.873) 25.536 5.569 ( -3.474 3.474 -5.709) 7.532 6.628 ( -6.079 6.079 -22.058) 23.674 6.900 ( -11.347 11.347 -2.610) 16.258 7.202 ( -9.931 9.931 -12.262) 18.644 7.841 ( 8.940 -8.940 -0.144) 12.644 8.394 ( 0.891 -0.891 7.661) 7.764 9.628 ( 7.482 -7.482 8.431) 13.529 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 6.260 -6.260 3.839) 9.649 3.280 ( 13.795 -13.795 17.260) 26.049 5.459 ( 3.594 -3.594 -12.574) 13.562 6.517 ( -4.509 4.509 -19.089) 20.126 7.144 ( -10.931 10.931 -0.735) 15.477 7.287 ( -10.383 10.383 -12.356) 19.191 7.635 ( 8.119 -8.119 -0.601) 11.497 8.473 ( 0.982 -0.982 9.179) 9.283 9.678 ( -0.843 0.843 12.789) 12.844 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 9.016 -9.016 0.969) 12.787 3.084 ( 17.234 -17.234 10.985) 26.734 5.120 ( 12.199 -12.199 -14.209) 22.350 6.402 ( -3.857 3.857 -16.470) 17.350 7.307 ( 2.303 -2.303 2.771) 4.277 7.417 ( -11.632 11.632 -8.903) 18.704 7.530 ( -5.198 5.198 -2.988) 7.935 8.553 ( 1.633 -1.633 9.544) 9.819 9.930 ( -7.527 7.527 12.355) 16.308 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 11.756 -11.756 -0.929) 16.652 2.747 ( 19.476 -19.476 4.762) 27.952 4.584 ( 20.194 -20.194 -12.545) 31.193 6.329 ( -4.066 4.066 -11.893) 13.210 7.171 ( 8.458 -8.458 1.820) 12.099 7.614 ( -12.054 12.054 -5.031) 17.774 7.733 ( -11.145 11.145 -1.404) 15.824 8.611 ( 2.108 -2.108 7.769) 8.322 10.277 ( -11.036 11.036 9.371) 18.205 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 14.429 -14.429 -1.465) 20.458 2.309 ( 20.641 -20.641 0.441) 29.194 3.923 ( 26.212 -26.212 -7.787) 37.878 6.314 ( -3.743 3.743 -6.348) 8.265 6.998 ( 7.737 -7.737 0.950) 10.983 7.846 ( -11.337 11.337 -1.994) 16.157 7.968 ( -9.924 9.924 -0.482) 14.043 8.631 ( 2.257 -2.257 4.301) 5.356 10.633 ( -11.987 11.987 5.202) 17.733 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 16.747 -16.747 0.000) 23.684 1.826 ( 20.740 -20.740 0.000) 29.331 3.217 ( 30.490 -30.490 0.000) 43.120 6.356 ( -3.071 3.071 0.000) 4.343 6.837 ( 6.624 -6.624 0.000) 9.368 8.081 ( -9.720 9.720 0.000) 13.746 8.175 ( -8.094 8.094 0.000) 11.446 8.607 ( 1.900 -1.900 0.000) 2.686 10.932 ( -10.975 10.975 0.000) 15.522 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.000 -0.000 26.333) 26.333 1.867 ( 0.000 -0.000 26.333) 26.333 3.526 ( 0.000 -0.000 45.037) 45.037 6.331 ( -0.000 0.000 -4.939) 4.939 6.331 ( -0.000 0.000 -4.939) 4.939 7.586 ( -0.000 0.000 -27.307) 27.307 8.542 ( -0.000 0.000 -0.355) 0.355 8.542 ( -0.000 0.000 -0.355) 0.355 11.207 ( -0.000 0.000 -7.004) 7.004 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -2.679 2.679 24.877) 25.164 2.251 ( -6.629 6.629 25.357) 27.034 4.062 ( -3.029 3.029 40.469) 40.695 6.289 ( -1.722 1.722 -5.725) 6.221 6.340 ( -5.873 5.873 -5.985) 10.237 7.253 ( -0.443 0.443 -30.880) 30.887 8.518 ( 1.694 -1.694 -0.433) 2.435 8.526 ( 1.022 -1.022 -0.240) 1.465 11.047 ( 6.331 -6.331 -7.330) 11.571 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -3.162 3.162 22.117) 22.565 2.724 ( -8.458 8.458 24.800) 27.534 4.580 ( -4.753 4.753 32.899) 33.579 6.281 ( -3.630 3.630 -6.225) 8.069 6.442 ( -9.096 9.096 -7.314) 14.798 6.903 ( -1.601 1.601 -33.174) 33.251 8.455 ( 3.361 -3.361 -0.457) 4.775 8.494 ( 1.729 -1.729 0.375) 2.474 10.766 ( 10.572 -10.572 -6.419) 16.271 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -1.839 1.839 18.491) 18.673 3.187 ( -5.951 5.951 25.487) 26.841 5.024 ( -5.541 5.541 22.251) 23.591 6.319 ( -5.977 5.977 -6.025) 10.380 6.541 ( -5.404 5.404 -20.879) 22.234 6.610 ( -8.617 8.617 -21.295) 24.536 8.352 ( 5.040 -5.040 -0.482) 7.145 8.461 ( 1.991 -1.991 1.649) 3.263 10.433 ( 12.504 -12.504 -4.010) 18.133 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( 0.684 -0.684 14.205) 14.238 3.567 ( -0.405 0.405 26.757) 26.763 5.321 ( -4.699 4.699 7.285) 9.861 6.323 ( -6.215 6.215 -27.127) 28.515 6.424 ( -8.646 8.646 -4.958) 13.194 6.711 ( -10.953 10.953 -12.401) 19.842 8.211 ( 6.656 -6.656 -0.508) 9.427 8.448 ( 1.466 -1.466 3.460) 4.034 10.120 ( 12.034 -12.034 0.035) 17.018 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 3.592 -3.592 9.723) 10.970 3.804 ( 6.965 -6.965 26.342) 28.123 5.401 ( -3.459 3.459 -8.367) 9.692 6.229 ( -7.639 7.639 -18.401) 21.338 6.604 ( -11.034 11.034 -3.354) 15.961 6.805 ( -10.595 10.595 -14.275) 20.695 8.035 ( 8.009 -8.009 -0.491) 11.336 8.478 ( 0.155 -0.155 5.073) 5.077 9.902 ( 8.893 -8.893 4.967) 13.522 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( 6.265 -6.265 5.676) 10.521 3.836 ( 14.149 -14.149 21.151) 29.116 5.336 ( -1.668 1.668 -11.958) 12.189 6.193 ( -5.661 5.661 -16.061) 17.946 6.849 ( -12.506 12.506 -1.747) 17.772 6.891 ( -10.963 10.963 -12.618) 19.989 7.833 ( 8.857 -8.857 -0.440) 12.533 8.554 ( -1.022 1.022 5.710) 5.890 9.836 ( 3.404 -3.404 8.341) 9.630 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( 8.585 -8.585 2.513) 12.399 3.645 ( 18.787 -18.787 12.443) 29.338 5.187 ( 5.107 -5.107 -8.632) 11.255 6.127 ( -4.605 4.605 -14.100) 15.531 7.040 ( -12.268 12.268 -7.837) 19.037 7.132 ( -12.722 12.722 -0.317) 17.994 7.620 ( 8.932 -8.932 -0.570) 12.645 8.643 ( -0.948 0.948 5.176) 5.347 9.928 ( -2.848 2.848 8.024) 8.977 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 10.715 -10.715 0.511) 15.162 3.278 ( 20.986 -20.986 4.704) 30.049 4.880 ( 14.170 -14.170 -5.415) 20.758 6.113 ( -4.961 4.961 -7.273) 10.106 7.271 ( -13.058 13.058 -3.327) 18.764 7.374 ( 3.285 -3.285 2.919) 5.487 7.458 ( -6.831 6.831 -3.049) 10.130 8.703 ( 0.254 -0.254 3.313) 3.332 10.134 ( -8.086 8.086 4.701) 12.364 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 12.727 -12.727 0.000) 17.999 2.807 ( 21.576 -21.576 0.000) 30.512 4.432 ( 21.236 -21.236 0.000) 30.032 6.182 ( -4.471 4.471 0.000) 6.323 7.193 ( 8.610 -8.610 0.000) 12.176 7.554 ( -12.722 12.722 0.000) 17.992 7.715 ( -11.599 11.599 0.000) 16.403 8.701 ( 1.601 -1.601 0.000) 2.264 10.390 ( -11.240 11.240 0.000) 15.896 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 0.000 -0.000 24.898) 24.898 2.462 ( 0.000 -0.000 24.898) 24.898 4.494 ( 0.000 -0.000 38.482) 38.482 6.198 ( -0.000 0.000 -6.480) 6.480 6.198 ( -0.000 0.000 -6.480) 6.480 6.872 ( -0.000 0.000 -33.975) 33.975 8.531 ( -0.000 0.000 -0.583) 0.583 8.531 ( -0.000 0.000 -0.583) 0.583 11.029 ( -0.000 0.000 -8.275) 8.275 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( -1.229 1.229 23.029) 23.095 2.821 ( -6.396 6.396 23.652) 25.322 4.918 ( -0.269 0.269 33.293) 33.295 6.141 ( -1.842 1.842 -7.012) 7.480 6.183 ( -5.291 5.291 -7.577) 10.649 6.477 ( -0.833 0.833 -35.510) 35.530 8.505 ( 1.632 -1.632 -0.634) 2.393 8.518 ( 0.544 -0.544 -0.403) 0.868 10.869 ( 5.327 -5.327 -7.876) 10.899 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( -0.832 0.832 19.723) 19.758 3.279 ( -9.413 9.413 22.841) 26.438 5.254 ( 0.923 -0.923 24.706) 24.741 6.108 ( -2.866 2.866 -34.177) 34.416 6.128 ( -4.123 4.123 -6.855) 9.000 6.247 ( -8.255 8.255 -9.356) 14.961 8.441 ( 3.287 -3.287 -0.648) 4.693 8.502 ( 0.710 -0.710 0.384) 1.074 10.622 ( 8.613 -8.613 -5.904) 13.536 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 0.969 -0.969 15.263) 15.324 3.758 ( -8.355 8.355 23.363) 26.181 5.389 ( 3.526 -3.526 4.408) 6.655 5.881 ( -6.634 6.634 -20.799) 22.817 6.181 ( -6.937 6.937 -5.692) 11.342 6.332 ( -9.340 9.340 -11.665) 17.622 8.338 ( 4.972 -4.972 -0.644) 7.061 8.499 ( 0.458 -0.458 1.626) 1.750 10.357 ( 9.589 -9.589 -2.608) 13.809 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( 3.473 -3.473 10.256) 11.372 4.174 ( -2.453 2.453 24.964) 25.204 5.244 ( 1.144 -1.144 -13.890) 13.984 5.889 ( -6.345 6.345 -9.273) 12.904 6.320 ( -9.814 9.814 -3.800) 14.390 6.409 ( -9.694 9.694 -12.422) 18.500 8.197 ( 6.579 -6.579 -0.581) 9.322 8.522 ( -0.267 0.267 2.718) 2.744 10.138 ( 8.317 -8.317 1.156) 11.819 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.316 ( 5.869 -5.869 5.646) 10.039 4.374 ( 9.933 -9.933 20.958) 25.231 5.125 ( -4.669 4.669 -10.873) 12.721 5.894 ( -5.148 5.148 -12.956) 14.861 6.512 ( -10.401 10.401 -9.224) 17.362 6.542 ( -12.027 12.027 -1.934) 17.118 8.023 ( 7.922 -7.922 -0.428) 11.211 8.574 ( -1.332 1.332 2.971) 3.518 10.008 ( 5.258 -5.258 3.646) 8.282 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.200 ( 7.811 -7.811 2.129) 11.249 4.201 ( 18.016 -18.016 8.332) 26.806 5.163 ( -1.987 1.987 -1.675) 3.272 5.865 ( -5.439 5.439 -10.516) 13.029 6.688 ( -11.700 11.700 -4.416) 17.125 6.821 ( -13.212 13.212 -0.618) 18.694 7.825 ( 8.841 -8.841 -0.222) 12.505 8.645 ( -2.088 2.088 2.060) 3.601 9.976 ( 1.139 -1.139 3.254) 3.631 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 9.382 -9.382 0.000) 13.269 3.794 ( 20.597 -20.597 0.000) 29.129 5.097 ( 6.756 -6.756 0.000) 9.554 5.940 ( -5.958 5.958 0.000) 8.426 6.948 ( -12.885 12.885 0.000) 18.222 7.128 ( -13.410 13.410 0.000) 18.965 7.613 ( 9.271 -9.271 0.000) 13.111 8.704 ( -1.589 1.589 0.000) 2.247 10.024 ( -3.552 3.552 0.000) 5.023 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( 0.000 -0.000 21.924) 21.924 3.007 ( 0.000 -0.000 21.924) 21.924 5.291 ( 0.000 -0.000 30.088) 30.088 6.034 ( -0.000 0.000 -7.563) 7.563 6.034 ( -0.000 0.000 -7.563) 7.563 6.051 ( -0.000 0.000 -35.924) 35.924 8.517 ( -0.000 0.000 -0.667) 0.667 8.517 ( -0.000 0.000 -0.667) 0.667 10.834 ( -0.000 0.000 -8.303) 8.303 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( -0.097 0.097 18.998) 18.998 3.328 ( -6.717 6.717 19.754) 21.920 5.578 ( 2.918 -2.918 18.207) 18.669 5.668 ( -2.257 2.257 -27.796) 27.979 5.971 ( -2.197 2.197 -7.385) 8.012 5.998 ( -4.332 4.332 -8.160) 10.203 8.490 ( 1.623 -1.623 -0.632) 2.381 8.509 ( 0.024 -0.024 -0.364) 0.366 10.693 ( 4.104 -4.104 -7.045) 9.128 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.434 ( 1.077 -1.077 14.435) 14.515 3.756 ( -11.120 11.120 17.783) 23.739 5.318 ( -0.698 0.698 -26.229) 26.247 5.777 ( 2.052 -2.052 14.020) 14.317 5.975 ( -4.979 4.979 -6.027) 9.269 6.026 ( -6.430 6.430 -9.238) 12.962 8.427 ( 3.294 -3.294 -0.567) 4.693 8.511 ( -0.279 0.279 0.368) 0.540 10.501 ( 6.403 -6.403 -4.389) 10.062 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.522 ( 3.082 -3.082 8.928) 9.935 4.231 ( -12.301 12.301 16.351) 23.874 5.077 ( -0.553 0.553 -18.072) 18.089 5.814 ( 3.258 -3.258 2.688) 5.334 6.069 ( -8.053 8.053 -3.723) 11.981 6.089 ( -7.740 7.740 -7.466) 13.249 8.325 ( 4.981 -4.981 -0.450) 7.058 8.531 ( -0.718 0.718 1.027) 1.445 10.312 ( 6.850 -6.850 -1.324) 9.778 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.499 ( 5.107 -5.107 3.785) 8.154 4.664 ( -7.155 7.155 15.336) 18.373 4.917 ( -0.325 0.325 -10.350) 10.360 5.719 ( 1.621 -1.621 -6.551) 6.940 6.214 ( -8.690 8.690 -3.727) 12.842 6.257 ( -10.691 10.691 -1.467) 15.190 8.187 ( 6.566 -6.566 -0.251) 9.289 8.566 ( -1.246 1.246 1.024) 2.038 10.160 ( 5.835 -5.835 0.585) 8.273 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.382 ( 6.686 -6.686 0.000) 9.455 4.625 ( 13.518 -13.518 0.000) 19.117 5.038 ( -8.655 8.655 0.000) 12.240 5.682 ( -3.485 3.485 0.000) 4.929 6.409 ( -10.153 10.153 0.000) 14.359 6.519 ( -12.432 12.432 0.000) 17.581 8.018 ( 7.900 -7.900 0.000) 11.173 8.609 ( -1.846 1.846 0.000) 2.611 10.053 ( 3.896 -3.896 0.000) 5.510 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( 0.000 -0.000 16.253) 16.253 3.455 ( 0.000 -0.000 16.253) 16.253 5.276 ( -0.000 0.000 -29.385) 29.385 5.861 ( -0.000 0.000 -7.071) 7.071 5.861 ( -0.000 0.000 -7.071) 7.071 5.869 ( 0.000 -0.000 19.570) 19.570 8.502 ( -0.000 0.000 -0.529) 0.529 8.502 ( -0.000 0.000 -0.529) 0.529 10.659 ( -0.000 0.000 -6.463) 6.463 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( 0.831 -0.831 11.494) 11.554 3.706 ( -7.359 7.359 12.202) 16.037 4.994 ( -1.475 1.475 -21.726) 21.825 5.818 ( -2.724 2.724 -5.372) 6.611 5.824 ( -3.205 3.205 -6.028) 7.542 6.022 ( 3.228 -3.228 12.791) 13.581 8.478 ( 1.643 -1.643 -0.394) 2.357 8.502 ( -0.423 0.423 -0.214) 0.635 10.558 ( 3.068 -3.068 -4.319) 6.122 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.672 ( 2.372 -2.372 5.506) 6.447 4.060 ( -12.889 12.889 7.372) 19.662 4.851 ( -2.743 2.743 -11.299) 11.946 5.855 ( -4.024 4.024 -4.391) 7.188 5.870 ( -5.803 5.803 -2.579) 8.602 6.020 ( 5.361 -5.361 5.513) 9.374 8.417 ( 3.323 -3.323 -0.225) 4.705 8.518 ( -0.900 0.900 0.144) 1.281 10.429 ( 4.920 -4.920 -1.652) 7.151 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.629 ( 3.938 -3.938 0.000) 5.569 4.438 ( -15.160 15.160 0.000) 21.439 4.850 ( -2.093 2.093 0.000) 2.961 5.809 ( 6.347 -6.347 0.000) 8.976 6.023 ( -8.598 8.598 0.000) 12.160 6.028 ( -5.178 5.178 0.000) 7.323 8.320 ( 4.994 -4.994 0.000) 7.063 8.543 ( -1.162 1.162 0.000) 1.643 10.296 ( 5.740 -5.740 0.000) 8.118 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( 0.000 -0.000 6.352) 6.352 3.725 ( 0.000 -0.000 6.352) 6.352 4.780 ( -0.000 0.000 -11.777) 11.777 5.734 ( -0.000 0.000 -3.188) 3.188 5.734 ( -0.000 0.000 -3.188) 3.188 6.179 ( 0.000 -0.000 6.870) 6.870 8.494 ( -0.000 0.000 -0.201) 0.201 8.494 ( -0.000 0.000 -0.201) 0.201 10.552 ( -0.000 0.000 -2.500) 2.500 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.748 ( 1.255 -1.255 0.000) 1.775 3.855 ( -7.775 7.775 0.000) 10.996 4.731 ( -1.674 1.674 0.000) 2.367 5.747 ( -2.677 2.677 0.000) 3.786 5.750 ( -3.026 3.026 0.000) 4.279 6.173 ( 3.865 -3.865 0.000) 5.465 8.473 ( 1.655 -1.655 0.000) 2.341 8.500 ( -0.595 0.595 0.000) 0.842 10.506 ( 2.648 -2.648 0.000) 3.745 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 13.560 24.519) 28.019 1.456 ( 0.000 14.610 22.377) 26.724 2.634 ( 0.000 18.057 43.798) 47.374 6.409 ( -0.000 -1.523 -3.253) 3.591 6.605 ( 0.000 12.003 -2.051) 12.177 8.119 ( -0.000 -0.002 -18.423) 18.423 8.445 ( -0.000 -8.883 -0.074) 8.884 8.565 ( 0.000 1.446 0.501) 1.530 11.199 ( -0.000 -10.904 -5.774) 12.338 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -1.112 14.569 20.821) 25.437 1.915 ( -5.143 13.172 22.985) 26.987 3.374 ( -7.921 19.768 37.387) 43.027 6.382 ( -6.167 -2.152 -4.046) 7.684 6.736 ( 0.205 13.903 -1.241) 13.960 7.887 ( -0.723 0.319 -22.549) 22.563 8.322 ( -1.014 -13.129 0.069) 13.169 8.572 ( 4.445 2.558 1.005) 5.227 10.943 ( 5.745 -13.829 -7.356) 16.684 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -2.065 11.617 17.356) 20.987 2.375 ( -2.171 11.987 23.206) 26.209 4.114 ( -12.949 19.234 29.715) 37.692 6.404 ( -10.789 -2.334 -4.690) 11.994 6.889 ( 0.664 14.792 -0.281) 14.810 7.631 ( -2.230 1.320 -25.982) 26.111 8.170 ( -2.396 -17.125 0.554) 17.300 8.545 ( 8.495 3.360 1.529) 9.262 10.592 ( 9.952 -15.192 -7.878) 19.796 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -1.208 7.873 14.389) 16.447 2.762 ( 3.251 9.891 22.357) 24.663 4.781 ( -15.130 16.202 20.933) 30.490 6.471 ( -14.737 -1.928 -4.845) 15.632 7.049 ( 1.329 15.073 -0.690) 15.147 7.382 ( -4.595 3.407 -27.307) 27.900 8.000 ( -3.969 -20.308 1.311) 20.733 8.492 ( 11.368 3.698 2.281) 12.170 10.199 ( 12.802 -14.748 -6.517) 20.588 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( 1.070 4.330 11.268) 12.119 3.036 ( 9.152 6.662 20.670) 23.567 5.293 ( -13.915 10.438 10.763) 20.455 6.587 ( -18.045 -1.549 -4.839) 18.746 7.084 ( -1.890 7.363 -20.910) 22.249 7.296 ( -3.413 13.440 -7.719) 15.870 7.829 ( -5.198 -21.311 1.943) 22.022 8.431 ( 11.747 3.450 3.699) 12.789 9.831 ( 14.000 -11.791 -2.444) 18.466 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 4.268 1.347 7.831) 9.020 3.178 ( 14.282 2.370 18.073) 23.157 5.570 ( -8.740 3.406 0.147) 9.382 6.721 ( -19.677 -2.198 -7.668) 21.232 6.934 ( -6.352 4.530 -21.557) 22.925 7.435 ( -1.875 12.548 -3.899) 13.272 7.682 ( -3.949 -15.215 1.296) 15.773 8.395 ( 9.040 1.664 5.897) 10.921 9.588 ( 11.753 -4.875 4.765) 13.587 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.000 9.449 23.853) 25.657 1.998 ( 0.000 10.918 25.372) 27.621 3.630 ( 0.000 9.357 41.565) 42.605 6.315 ( -0.000 -1.398 -4.888) 5.084 6.521 ( 0.000 14.647 -4.975) 15.469 7.591 ( -0.000 0.436 -27.059) 27.063 8.441 ( -0.000 -8.745 -0.248) 8.749 8.573 ( 0.000 2.512 0.143) 2.516 11.056 ( -0.000 -12.141 -6.635) 13.835 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 0.853 9.115 21.806) 23.650 2.471 ( -5.238 12.050 24.580) 27.872 4.216 ( -4.505 10.454 34.610) 36.433 6.270 ( -6.071 -1.947 -5.673) 8.534 6.654 ( -0.480 17.993 -5.478) 18.815 7.272 ( -0.951 1.167 -30.253) 30.291 8.322 ( -1.522 -12.858 -0.098) 12.948 8.589 ( 4.207 3.727 0.481) 5.641 10.785 ( 5.656 -15.154 -6.464) 17.419 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 0.745 6.822 18.792) 20.006 2.935 ( -2.256 10.362 24.872) 27.038 4.756 ( -7.764 10.031 25.162) 28.178 6.279 ( -11.214 -1.945 -6.155) 12.939 6.807 ( 0.045 18.577 -7.226) 19.933 6.959 ( -3.333 3.685 -30.773) 31.171 8.180 ( -3.153 -16.513 0.298) 16.814 8.575 ( 7.734 4.438 1.188) 8.996 10.447 ( 9.489 -15.784 -4.877) 19.052 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( 2.408 3.907 15.296) 15.969 3.318 ( 3.841 6.468 25.315) 26.409 5.183 ( -9.337 7.254 13.168) 17.697 6.344 ( -15.659 -1.492 -6.277) 16.937 6.663 ( -4.767 5.105 -29.797) 30.605 6.987 ( -1.006 20.452 -8.095) 22.018 8.023 ( -4.483 -19.145 0.717) 19.676 8.547 ( 9.690 4.647 2.654) 11.070 10.111 ( 11.353 -13.963 -1.467) 18.056 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( 5.339 1.144 11.376) 12.618 3.567 ( 10.898 0.801 24.653) 26.966 5.423 ( -8.376 3.289 -0.349) 9.005 6.416 ( -13.556 0.164 -14.735) 20.022 6.525 ( -13.991 4.334 -17.088) 22.506 7.139 ( 0.327 21.753 -8.740) 23.445 7.859 ( -4.781 -19.966 0.688) 20.542 8.531 ( 9.075 4.257 4.853) 11.137 9.856 ( 10.611 -9.280 3.685) 14.571 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( 8.732 -1.244 7.382) 11.501 3.643 ( 16.954 -5.833 21.154) 27.730 5.454 ( -3.995 0.666 -9.735) 10.544 6.364 ( -9.037 4.019 -18.028) 20.563 6.620 ( -23.232 -3.106 -9.223) 25.187 7.285 ( 1.477 21.842 -7.525) 23.149 7.690 ( -3.462 -17.765 -0.215) 18.100 8.552 ( 6.295 2.841 6.886) 9.753 9.761 ( 6.613 -1.754 8.706) 11.072 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( 11.907 -3.524 3.869) 13.006 3.528 ( 20.747 -11.767 14.461) 27.893 5.315 ( 4.320 -3.552 -11.252) 12.565 6.290 ( -6.116 3.052 -16.793) 18.131 6.777 ( -28.301 -4.577 -6.791) 29.462 7.399 ( -0.623 0.208 -0.992) 1.190 7.568 ( 0.368 5.630 -4.523) 7.232 8.602 ( 3.510 0.612 7.706) 8.490 9.860 ( 0.840 6.340 10.510) 12.303 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 14.656 -5.975 1.319) 15.882 3.238 ( 22.484 -15.851 6.930) 28.370 5.002 ( 15.251 -10.211 -9.479) 20.657 6.217 ( -5.651 3.263 -12.804) 14.371 7.010 ( -29.357 -3.249 -3.462) 29.738 7.270 ( -1.601 -17.211 0.371) 17.289 7.717 ( 1.149 22.882 -3.784) 23.221 8.652 ( 1.925 -1.456 6.714) 7.135 10.105 ( -4.028 12.282 8.768) 15.619 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 17.067 -8.533 0.051) 19.082 2.821 ( 23.119 -18.046 1.332) 29.359 4.526 ( 24.947 -15.457 -5.867) 29.928 6.209 ( -5.445 3.381 -6.548) 9.163 7.077 ( -0.851 -17.047 0.781) 17.086 7.303 ( -28.678 -1.409 -1.911) 28.776 7.932 ( 0.325 20.628 -1.564) 20.689 8.671 ( 1.369 -2.806 3.944) 5.030 10.414 ( -6.928 15.389 5.010) 17.604 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 19.055 -10.911 -0.000) 21.958 2.342 ( 23.427 -18.132 -0.000) 29.624 3.959 ( 32.352 -18.474 -0.000) 37.255 6.266 ( -4.729 2.840 0.000) 5.517 6.899 ( -0.950 -15.964 0.000) 15.993 7.603 ( -26.176 -0.447 0.000) 26.180 8.141 ( -0.039 17.060 -0.000) 17.060 8.644 ( 1.231 -3.169 0.000) 3.400 10.714 ( -7.890 15.816 -0.000) 17.675 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 0.000 6.252 23.534) 24.350 2.578 ( 0.000 9.764 24.522) 26.394 4.530 ( 0.000 3.443 35.849) 36.014 6.183 ( -0.000 -1.362 -6.517) 6.657 6.382 ( 0.000 14.812 -6.923) 16.350 6.884 ( -0.000 1.055 -33.600) 33.616 8.433 ( -0.000 -8.500 -0.451) 8.512 8.572 ( 0.000 3.331 -0.193) 3.337 10.894 ( -0.000 -11.106 -7.278) 13.278 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 2.613 5.868 21.078) 22.035 3.033 ( -6.285 11.668 23.735) 27.184 4.948 ( -1.217 2.712 28.330) 28.486 6.120 ( -6.404 -1.982 -7.288) 9.902 6.492 ( -0.015 16.392 -11.231) 19.871 6.517 ( -1.780 4.791 -31.304) 31.718 8.318 ( -1.822 -12.416 -0.273) 12.552 8.597 ( 3.892 4.804 0.317) 6.191 10.642 ( 4.883 -13.468 -5.857) 15.477 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.099 ( 3.786 3.955 17.461) 18.299 3.508 ( -4.719 10.277 24.223) 26.733 5.248 ( -1.092 0.456 16.453) 16.495 6.119 ( -12.755 -1.971 -8.032) 15.202 6.197 ( -4.206 4.491 -30.996) 31.601 6.633 ( -0.039 21.341 -9.298) 23.278 8.184 ( -3.443 -15.793 0.025) 16.164 8.605 ( 6.871 5.896 1.410) 9.163 10.358 ( 7.672 -13.323 -3.031) 15.671 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( 6.263 1.625 13.075) 14.589 3.912 ( 1.441 5.159 25.572) 26.127 5.334 ( -1.136 -1.503 -2.386) 3.040 6.033 ( -8.660 6.163 -20.427) 23.027 6.183 ( -18.007 -2.079 -8.424) 19.988 6.775 ( 1.280 23.503 -9.404) 25.347 8.033 ( -4.310 -18.208 0.169) 18.712 8.613 ( 8.149 6.510 2.916) 10.830 10.109 ( 8.074 -10.752 0.837) 13.472 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.291 ( 9.337 -0.536 8.507) 12.643 4.143 ( 11.293 -4.281 24.144) 26.996 5.259 ( -4.074 1.842 -12.152) 12.949 6.018 ( -9.411 4.636 -14.043) 17.529 6.281 ( -22.753 -3.792 -9.336) 24.884 6.939 ( 2.410 25.590 -7.188) 26.689 7.866 ( -4.101 -19.344 0.027) 19.774 8.639 ( 7.268 6.363 4.091) 10.490 9.959 ( 6.088 -5.948 4.457) 9.608 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( 12.146 -2.429 4.504) 13.180 4.085 ( 18.847 -13.915 14.912) 27.771 5.223 ( -2.005 3.108 -6.811) 7.751 5.993 ( -7.332 3.488 -14.634) 16.735 6.426 ( -27.446 -4.721 -6.434) 28.583 7.149 ( 2.191 26.138 -3.836) 26.508 7.682 ( -3.060 -19.213 -0.328) 19.458 8.684 ( 4.904 4.998 4.137) 8.133 9.937 ( 2.542 0.417 5.802) 6.348 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( 14.360 -4.246 1.583) 15.058 3.772 ( 21.346 -18.685 5.507) 28.898 5.145 ( 8.184 -3.159 -2.827) 9.216 5.975 ( -7.085 4.165 -8.743) 11.999 6.660 ( -30.123 -3.523 -2.767) 30.454 7.392 ( 0.896 20.150 0.194) 20.171 7.492 ( -1.510 -13.649 -1.930) 13.868 8.726 ( 2.610 2.353 2.770) 4.474 10.034 ( -1.315 7.097 4.008) 8.256 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 16.027 -6.187 -0.000) 17.180 3.320 ( 22.393 -20.007 -0.000) 30.029 4.894 ( 17.902 -10.150 -0.000) 20.579 6.056 ( -6.518 4.186 0.000) 7.746 6.965 ( -30.436 -2.042 0.000) 30.505 7.279 ( -1.088 -18.446 0.000) 18.478 7.671 ( 0.569 23.630 -0.000) 23.637 8.730 ( 1.471 -0.681 -0.000) 1.621 10.209 ( -4.665 12.544 -0.000) 13.383 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 0.000 4.419 21.096) 21.553 3.119 ( 0.000 9.408 21.909) 23.843 5.271 ( 0.000 -1.289 27.953) 27.983 6.011 ( -0.000 -1.777 -10.557) 10.705 6.079 ( -0.000 2.125 -32.643) 32.712 6.207 ( 0.000 14.087 -8.049) 16.225 8.421 ( -0.000 -8.221 -0.533) 8.238 8.567 ( 0.000 4.124 -0.257) 4.132 10.726 ( -0.000 -9.016 -7.091) 11.470 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( 4.601 4.040 17.654) 18.685 3.550 ( -8.186 12.146 20.498) 25.193 5.491 ( 4.565 -4.335 14.270) 15.597 5.735 ( -5.506 3.415 -26.570) 27.349 5.947 ( -6.411 -1.879 -8.333) 10.680 6.298 ( 0.415 18.494 -8.583) 20.393 8.311 ( -1.955 -11.974 -0.319) 12.137 8.605 ( 3.532 6.072 0.394) 7.036 10.517 ( 3.701 -10.590 -4.873) 12.231 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.456 ( 6.844 2.357 12.888) 14.782 4.031 ( -8.813 12.107 20.309) 25.233 5.314 ( 4.309 -1.708 -17.077) 17.695 5.739 ( -6.253 -0.513 -0.158) 6.276 5.937 ( -12.989 -3.064 -8.192) 15.659 6.426 ( 1.625 22.198 -7.719) 23.558 8.182 ( -3.377 -15.205 -0.116) 15.576 8.638 ( 6.054 7.559 1.286) 9.770 10.302 ( 5.300 -10.080 -1.786) 11.528 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.497 ( 9.508 0.479 7.708) 12.250 4.467 ( -3.029 6.895 21.321) 22.612 5.074 ( 1.499 -0.370 -14.579) 14.661 5.758 ( -6.396 -1.028 -7.826) 10.159 5.990 ( -18.954 -4.396 -6.592) 20.543 6.601 ( 2.568 25.189 -5.011) 25.811 8.034 ( -3.908 -17.611 -0.052) 18.039 8.671 ( 7.078 8.232 1.878) 11.018 10.133 ( 4.890 -7.749 0.970) 9.214 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.430 ( 11.851 -1.198 3.187) 12.331 4.583 ( 14.435 -11.300 10.236) 20.997 5.053 ( -7.053 8.735 -1.727) 11.358 5.715 ( -7.788 1.327 -11.274) 13.767 6.126 ( -23.896 -5.096 -3.188) 24.641 6.832 ( 2.522 26.780 -2.191) 26.988 7.864 ( -3.642 -19.053 -0.064) 19.398 8.706 ( 6.419 7.767 1.550) 10.194 10.036 ( 3.201 -3.926 1.842) 5.390 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 13.452 -2.712 -0.000) 13.723 4.257 ( 19.187 -17.806 -0.000) 26.176 5.183 ( 0.356 3.957 -0.000) 3.973 5.773 ( -8.776 4.227 0.000) 9.741 6.352 ( -27.945 -4.597 0.000) 28.321 7.106 ( 1.894 26.941 -0.000) 27.007 7.678 ( -2.892 -19.590 0.000) 19.802 8.733 ( 4.510 5.818 -0.000) 7.362 10.007 ( 1.077 1.168 -0.000) 1.589 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.498 ( 0.000 3.297 15.682) 16.025 3.570 ( 0.000 9.677 16.532) 19.156 5.307 ( -0.000 2.556 -28.942) 29.055 5.807 ( 0.000 -4.960 18.076) 18.744 5.839 ( -0.000 -1.801 -7.422) 7.637 6.023 ( 0.000 13.325 -7.354) 15.220 8.410 ( -0.000 -7.971 -0.426) 7.982 8.562 ( 0.000 4.934 -0.177) 4.937 10.577 ( -0.000 -6.831 -5.440) 8.732 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 6.498 3.005 10.644) 12.827 3.951 ( -10.379 13.468 13.277) 21.572 5.057 ( -0.737 3.720 -20.845) 21.187 5.771 ( -6.932 -3.043 -6.399) 9.912 5.878 ( 1.628 -8.917 9.330) 13.009 6.129 ( 1.112 18.726 -5.086) 19.436 8.304 ( -1.959 -11.644 -0.212) 11.810 8.613 ( 3.204 7.175 0.275) 7.863 10.425 ( 2.610 -8.056 -2.879) 8.944 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.668 ( 9.045 1.608 4.892) 10.409 4.393 ( -13.234 15.475 9.326) 22.397 4.928 ( -0.291 3.293 -10.208) 10.730 5.745 ( -4.257 -8.527 -3.949) 10.317 5.829 ( -6.603 -6.967 0.785) 9.631 6.308 ( 2.167 22.663 -2.335) 22.886 8.180 ( -3.220 -14.868 -0.068) 15.213 8.659 ( 5.528 8.625 0.505) 10.257 10.275 ( 3.645 -7.924 -0.600) 8.743 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.589 ( 10.866 0.147 -0.000) 10.867 4.789 ( -12.459 14.853 -0.000) 19.386 4.857 ( 6.072 -2.812 -0.000) 6.692 5.618 ( -2.121 -7.909 0.000) 8.188 5.923 ( -18.346 -5.022 0.000) 19.021 6.545 ( 2.613 25.438 -0.000) 25.572 8.033 ( -3.717 -17.401 0.000) 17.794 8.694 ( 6.690 8.892 -0.000) 11.127 10.146 ( 3.611 -6.582 0.000) 7.507 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.758 ( 0.000 2.631 6.099) 6.642 3.848 ( -0.000 10.333 6.622) 12.272 4.818 ( -0.000 3.159 -11.628) 12.050 5.705 ( 0.000 -2.467 -3.420) 4.217 5.893 ( 0.000 12.894 -3.238) 13.294 6.092 ( -0.000 -6.979 6.320) 9.416 8.403 ( 0.000 -7.820 -0.162) 7.822 8.559 ( -0.000 5.452 -0.069) 5.453 10.488 ( 0.000 -5.401 -2.084) 5.789 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.770 ( 7.379 2.634 -0.000) 7.835 4.115 ( -11.531 14.513 -0.000) 18.536 4.803 ( -1.383 4.326 -0.000) 4.542 5.688 ( -6.752 -3.832 0.000) 7.763 5.964 ( 2.532 -5.800 0.000) 6.329 6.090 ( 1.550 13.437 -0.000) 13.526 8.302 ( -1.938 -11.520 0.000) 11.682 8.617 ( 3.065 7.602 -0.000) 8.196 10.391 ( 2.159 -7.038 0.000) 7.362 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 0.000 6.313 20.613) 21.558 2.890 ( 0.000 16.633 23.623) 28.891 4.668 ( 0.000 8.462 28.350) 29.586 6.135 ( -0.000 -2.724 -6.584) 7.125 6.812 ( 0.000 20.784 -6.146) 21.674 6.918 ( -0.000 1.849 -32.471) 32.524 8.141 ( -0.000 -16.680 -0.025) 16.680 8.666 ( 0.000 4.170 0.829) 4.252 10.561 ( -0.000 -16.349 -5.536) 17.260 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( 1.919 4.257 18.549) 19.128 3.360 ( 0.156 16.409 23.170) 28.392 5.043 ( -2.596 4.969 19.165) 19.968 6.060 ( -7.280 -3.176 -7.490) 10.918 6.579 ( -2.026 3.308 -32.573) 32.803 6.986 ( 0.218 22.244 -6.904) 23.292 7.941 ( -2.006 -19.972 0.377) 20.076 8.705 ( 3.576 3.693 1.798) 5.446 10.300 ( 4.356 -14.700 -3.330) 15.689 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 4.430 2.384 15.600) 16.391 3.770 ( 5.701 12.696 23.271) 27.115 5.258 ( -4.021 -0.104 6.139) 7.339 6.063 ( -14.107 -2.716 -7.833) 16.363 6.311 ( -5.859 5.141 -29.135) 30.160 7.158 ( 0.962 22.855 -7.357) 24.029 7.740 ( -4.287 -22.059 0.810) 22.486 8.716 ( 5.930 2.516 3.548) 7.354 10.066 ( 6.780 -10.366 0.017) 12.386 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( 7.954 0.746 11.932) 14.359 4.025 ( 14.765 5.127 21.795) 26.820 5.302 ( -7.293 -1.572 -5.726) 9.404 6.101 ( -13.616 -2.171 -10.851) 17.545 6.184 ( -13.499 4.077 -20.749) 25.087 7.315 ( 1.276 18.475 -5.755) 19.393 7.561 ( -6.020 -18.353 -0.199) 19.317 8.714 ( 6.568 0.897 5.506) 8.618 9.925 ( 6.600 -3.783 3.850) 8.526 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.170 ( 0.000 3.864 19.649) 20.026 3.419 ( 0.000 15.986 21.813) 27.043 5.248 ( 0.000 -0.606 21.423) 21.432 5.954 ( -0.000 -3.105 -10.351) 10.807 6.147 ( -0.000 3.653 -31.929) 32.137 6.636 ( 0.000 21.928 -8.553) 23.537 8.139 ( -0.000 -16.052 -0.086) 16.053 8.688 ( 0.000 5.678 1.055) 5.775 10.449 ( -0.000 -13.858 -4.223) 14.487 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( 4.524 2.571 16.741) 17.531 3.877 ( -2.809 15.739 21.142) 26.506 5.380 ( 4.172 -5.367 8.114) 10.586 5.801 ( -10.115 0.897 -21.176) 23.485 5.921 ( -3.960 0.983 -15.057) 15.600 6.800 ( 0.639 23.888 -8.263) 25.285 7.949 ( -2.142 -19.152 0.254) 19.273 8.754 ( 3.301 5.885 2.255) 7.115 10.244 ( 3.112 -11.840 -1.737) 12.364 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.509 ( 8.536 1.612 12.496) 15.219 4.299 ( 1.568 10.742 22.071) 24.596 5.229 ( 3.509 -5.213 -9.654) 11.519 5.767 ( -13.329 2.443 -14.747) 20.028 5.864 ( -11.327 -2.705 -9.785) 15.211 6.984 ( 1.432 25.035 -6.615) 25.934 7.754 ( -4.167 -21.434 0.432) 21.839 8.800 ( 5.494 5.266 3.368) 8.322 10.081 ( 4.003 -7.690 0.978) 8.725 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.518 ( 12.472 0.723 7.723) 14.687 4.494 ( 15.587 -4.775 16.678) 23.322 5.110 ( -6.471 4.042 -6.890) 10.280 5.771 ( -12.628 1.700 -15.387) 19.978 5.886 ( -17.162 -4.174 -7.359) 19.133 7.193 ( 1.647 24.664 -3.930) 25.029 7.561 ( -5.751 -22.290 0.054) 23.019 8.825 ( 6.110 3.582 3.619) 7.954 10.007 ( 2.920 -1.822 2.814) 4.446 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.420 ( 15.676 -0.305 3.349) 16.032 4.253 ( 20.088 -16.139 4.246) 26.116 5.238 ( -0.534 7.022 2.414) 7.445 5.766 ( -12.154 2.598 -12.069) 17.324 6.005 ( -23.678 -5.091 -3.285) 24.441 7.350 ( -5.675 -18.385 1.673) 19.313 7.447 ( 0.178 19.359 -3.472) 19.668 8.823 ( 5.109 1.014 2.499) 5.777 10.036 ( 0.856 4.810 2.595) 5.532 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( 17.706 -1.812 -0.000) 17.799 3.828 ( 21.261 -18.721 -0.000) 28.329 5.234 ( 11.214 0.949 -0.000) 11.254 5.870 ( -10.245 4.026 0.000) 11.008 6.243 ( -30.202 -4.575 0.000) 30.546 7.171 ( -7.156 -23.392 0.000) 24.462 7.687 ( 0.760 22.772 -0.000) 22.784 8.786 ( 3.284 -1.679 -0.000) 3.688 10.147 ( -1.331 10.755 -0.000) 10.837 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.579 ( 0.000 3.142 15.062) 15.386 3.878 ( -0.000 16.305 17.295) 23.769 5.386 ( -0.000 3.997 -27.474) 27.763 5.644 ( -0.000 -8.896 12.561) 15.392 5.785 ( 0.000 -2.539 -8.634) 8.999 6.445 ( 0.000 22.191 -7.195) 23.328 8.137 ( 0.000 -15.477 -0.083) 15.477 8.713 ( -0.000 7.514 0.995) 7.580 10.366 ( 0.000 -10.750 -2.945) 11.146 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.715 ( 7.484 2.721 10.514) 13.189 4.309 ( -7.053 16.923 15.299) 23.879 5.146 ( 2.658 3.131 -18.218) 18.675 5.627 ( -3.560 -11.637 1.025) 12.213 5.694 ( -6.536 -3.467 -6.833) 10.071 6.642 ( 0.922 24.628 -4.782) 25.104 7.953 ( -2.103 -18.541 0.125) 18.660 8.800 ( 3.123 8.055 1.496) 8.768 10.214 ( 1.869 -9.229 -0.825) 9.453 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( 11.996 2.239 4.973) 13.178 4.746 ( -4.995 13.293 14.313) 20.163 4.963 ( 4.325 -0.820 -8.459) 9.536 5.511 ( -8.215 -8.737 -9.184) 15.106 5.704 ( -12.345 -4.319 -2.980) 13.414 6.879 ( 1.488 25.735 -2.273) 25.878 7.760 ( -3.944 -21.050 0.133) 21.417 8.857 ( 5.305 7.198 1.315) 9.038 10.100 ( 2.061 -6.025 0.474) 6.385 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.612 ( 14.653 1.271 -0.000) 14.708 4.668 ( 16.078 -13.450 -0.000) 20.962 5.117 ( -5.600 13.399 -0.000) 14.522 5.505 ( -14.657 -1.928 0.000) 14.784 5.807 ( -17.304 -4.476 0.000) 17.874 7.147 ( 1.530 25.743 -0.000) 25.788 7.562 ( -5.499 -22.847 0.000) 23.499 8.869 ( 6.005 4.662 -0.000) 7.602 10.041 ( 1.472 -1.128 -0.000) 1.854 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.830 ( 0.000 3.223 5.910) 6.732 4.179 ( -0.000 17.681 7.566) 19.231 4.917 ( -0.000 5.192 -11.292) 12.428 5.626 ( 0.000 -4.091 -4.202) 5.864 5.824 ( -0.000 -14.150 3.351) 14.541 6.333 ( 0.000 22.376 -2.256) 22.490 8.136 ( 0.000 -15.133 -0.033) 15.133 8.729 ( -0.000 8.728 0.384) 8.737 10.318 ( 0.000 -8.717 -1.081) 8.783 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.842 ( 8.937 3.124 -0.000) 9.468 4.509 ( -9.538 19.123 -0.000) 21.370 4.914 ( 0.017 4.745 -0.000) 4.745 5.565 ( -2.482 -8.410 0.000) 8.769 5.671 ( -3.441 -13.182 0.000) 13.623 6.588 ( 0.959 24.720 -0.000) 24.738 7.954 ( -2.062 -18.315 0.000) 18.431 8.818 ( 3.053 8.914 -0.000) 9.423 10.205 ( 1.351 -8.212 0.000) 8.322 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.624 ( 0.000 0.588 15.267) 15.278 4.287 ( -0.000 18.175 18.037) 25.606 5.406 ( -0.000 -11.535 3.769) 12.135 5.468 ( 0.000 2.495 -23.266) 23.399 5.748 ( 0.000 0.126 -12.171) 12.172 7.002 ( 0.000 24.947 -6.519) 25.785 7.703 ( 0.000 -21.804 0.566) 21.811 8.866 ( -0.000 4.532 3.253) 5.579 10.129 ( 0.000 -8.303 -0.385) 8.312 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 6.089 0.010 11.572) 13.076 4.690 ( 0.172 14.373 17.315) 22.503 5.109 ( 9.906 -8.566 -9.449) 16.149 5.430 ( -15.158 -2.455 -12.803) 19.993 5.647 ( -5.020 0.062 -9.998) 11.188 7.222 ( 0.748 24.536 -4.249) 24.913 7.461 ( -2.406 -23.436 0.581) 23.567 8.929 ( 2.435 1.757 3.532) 4.636 10.056 ( 1.160 -3.035 0.754) 3.335 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.889 ( 0.000 1.570 6.520) 6.706 4.628 ( -0.000 20.035 10.024) 22.403 5.040 ( -0.000 5.065 -11.415) 12.488 5.437 ( -0.000 -18.853 -0.076) 18.853 5.535 ( 0.000 -3.115 -5.866) 6.642 6.897 ( 0.000 25.365 -2.297) 25.468 7.712 ( 0.000 -21.230 0.209) 21.231 8.921 ( -0.000 6.597 1.279) 6.720 10.124 ( 0.000 -6.796 -0.090) 6.797 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.895 ( 7.879 1.126 -0.000) 7.959 4.964 ( 7.541 -3.628 -0.000) 8.369 4.975 ( -4.804 20.610 -0.000) 21.163 5.223 ( -5.869 -15.035 0.000) 16.139 5.521 ( -8.231 -2.356 0.000) 8.562 7.172 ( 0.562 24.987 -0.000) 24.993 7.468 ( -2.174 -23.375 0.000) 23.475 8.972 ( 2.436 2.930 -0.000) 3.810 10.066 ( 0.562 -2.413 0.000) 2.478 =================== 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 3/30375 10.0 7321.877 7321.877 7321.877 0.000 0.000 0.000 3/30375 20.0 3285.127 3285.127 3285.127 0.000 0.000 0.000 3/30375 30.0 889.070 889.070 889.070 0.000 0.000 0.000 3/30375 40.0 322.519 322.519 322.519 0.000 0.000 0.000 3/30375 50.0 157.962 157.962 157.962 0.000 0.000 0.000 3/30375 60.0 95.002 95.002 95.002 -0.000 0.000 0.000 3/30375 70.0 65.310 65.310 65.310 -0.000 0.000 0.000 3/30375 80.0 49.060 49.060 49.060 -0.000 0.000 0.000 3/30375 90.0 39.150 39.150 39.150 -0.000 0.000 0.000 3/30375 100.0 32.592 32.592 32.592 -0.000 0.000 0.000 3/30375 110.0 27.972 27.972 27.972 -0.000 0.000 0.000 3/30375 120.0 24.553 24.553 24.553 -0.000 0.000 0.000 3/30375 130.0 21.922 21.922 21.922 -0.000 0.000 0.000 3/30375 140.0 19.834 19.834 19.834 -0.000 0.000 0.000 3/30375 150.0 18.135 18.135 18.135 -0.000 0.000 0.000 3/30375 160.0 16.721 16.721 16.721 -0.000 0.000 0.000 3/30375 170.0 15.526 15.526 15.526 -0.000 0.000 0.000 3/30375 180.0 14.501 14.501 14.501 -0.000 0.000 0.000 3/30375 190.0 13.611 13.611 13.611 -0.000 0.000 0.000 3/30375 200.0 12.829 12.829 12.829 -0.000 0.000 0.000 3/30375 210.0 12.137 12.137 12.137 -0.000 0.000 0.000 3/30375 220.0 11.520 11.520 11.520 -0.000 0.000 0.000 3/30375 230.0 10.965 10.965 10.965 -0.000 0.000 0.000 3/30375 240.0 10.463 10.463 10.463 -0.000 0.000 0.000 3/30375 250.0 10.007 10.007 10.007 -0.000 0.000 0.000 3/30375 260.0 9.591 9.591 9.591 -0.000 0.000 0.000 3/30375 270.0 9.209 9.209 9.209 -0.000 0.000 0.000 3/30375 280.0 8.857 8.857 8.857 -0.000 0.000 0.000 3/30375 290.0 8.532 8.532 8.532 -0.000 0.000 0.000 3/30375 300.0 8.231 8.231 8.231 -0.000 0.000 0.000 3/30375 310.0 7.951 7.951 7.951 -0.000 0.000 0.000 3/30375 320.0 7.689 7.689 7.689 -0.000 0.000 0.000 3/30375 330.0 7.445 7.445 7.445 -0.000 0.000 0.000 3/30375 340.0 7.216 7.216 7.216 -0.000 0.000 0.000 3/30375 350.0 7.001 7.001 7.001 -0.000 0.000 0.000 3/30375 360.0 6.799 6.799 6.799 -0.000 0.000 0.000 3/30375 370.0 6.608 6.608 6.608 -0.000 0.000 0.000 3/30375 380.0 6.428 6.428 6.428 -0.000 0.000 0.000 3/30375 390.0 6.258 6.258 6.258 -0.000 0.000 0.000 3/30375 400.0 6.096 6.096 6.096 -0.000 0.000 0.000 3/30375 410.0 5.943 5.943 5.943 -0.000 0.000 0.000 3/30375 420.0 5.798 5.798 5.798 -0.000 0.000 0.000 3/30375 430.0 5.659 5.659 5.659 -0.000 0.000 0.000 3/30375 440.0 5.527 5.527 5.527 -0.000 0.000 0.000 3/30375 450.0 5.401 5.401 5.401 -0.000 0.000 0.000 3/30375 460.0 5.281 5.281 5.281 -0.000 0.000 0.000 3/30375 470.0 5.166 5.166 5.166 -0.000 0.000 0.000 3/30375 480.0 5.056 5.056 5.056 -0.000 0.000 0.000 3/30375 490.0 4.951 4.951 4.951 -0.000 0.000 0.000 3/30375 500.0 4.850 4.850 4.850 -0.000 0.000 0.000 3/30375 510.0 4.753 4.753 4.753 -0.000 0.000 0.000 3/30375 520.0 4.660 4.660 4.660 -0.000 0.000 0.000 3/30375 530.0 4.571 4.571 4.571 -0.000 0.000 0.000 3/30375 540.0 4.484 4.484 4.484 -0.000 0.000 0.000 3/30375 550.0 4.402 4.402 4.402 -0.000 0.000 0.000 3/30375 560.0 4.322 4.322 4.322 -0.000 0.000 0.000 3/30375 570.0 4.245 4.245 4.245 -0.000 0.000 0.000 3/30375 580.0 4.171 4.171 4.171 -0.000 0.000 0.000 3/30375 590.0 4.099 4.099 4.099 -0.000 0.000 0.000 3/30375 600.0 4.030 4.030 4.030 -0.000 0.000 0.000 3/30375 610.0 3.963 3.963 3.963 -0.000 0.000 0.000 3/30375 620.0 3.898 3.898 3.898 -0.000 0.000 0.000 3/30375 630.0 3.835 3.835 3.835 -0.000 0.000 0.000 3/30375 640.0 3.775 3.775 3.775 -0.000 0.000 0.000 3/30375 650.0 3.716 3.716 3.716 -0.000 0.000 0.000 3/30375 660.0 3.659 3.659 3.659 -0.000 0.000 0.000 3/30375 670.0 3.604 3.604 3.604 -0.000 0.000 0.000 3/30375 680.0 3.550 3.550 3.550 -0.000 0.000 0.000 3/30375 690.0 3.498 3.498 3.498 -0.000 0.000 0.000 3/30375 700.0 3.448 3.448 3.448 -0.000 0.000 0.000 3/30375 710.0 3.399 3.399 3.399 -0.000 0.000 0.000 3/30375 720.0 3.351 3.351 3.351 -0.000 0.000 0.000 3/30375 730.0 3.305 3.305 3.305 -0.000 0.000 0.000 3/30375 740.0 3.260 3.260 3.260 -0.000 0.000 0.000 3/30375 750.0 3.216 3.216 3.216 -0.000 0.000 0.000 3/30375 760.0 3.173 3.173 3.173 -0.000 0.000 0.000 3/30375 770.0 3.132 3.132 3.132 -0.000 0.000 0.000 3/30375 780.0 3.091 3.091 3.091 -0.000 0.000 0.000 3/30375 790.0 3.052 3.052 3.052 -0.000 0.000 0.000 3/30375 800.0 3.014 3.014 3.014 -0.000 0.000 0.000 3/30375 810.0 2.976 2.976 2.976 -0.000 0.000 0.000 3/30375 820.0 2.940 2.940 2.940 -0.000 0.000 0.000 3/30375 830.0 2.904 2.904 2.904 -0.000 0.000 0.000 3/30375 840.0 2.869 2.869 2.869 -0.000 0.000 0.000 3/30375 850.0 2.835 2.835 2.835 -0.000 0.000 0.000 3/30375 860.0 2.802 2.802 2.802 -0.000 0.000 0.000 3/30375 870.0 2.770 2.770 2.770 -0.000 0.000 0.000 3/30375 880.0 2.738 2.738 2.738 -0.000 0.000 0.000 3/30375 890.0 2.707 2.707 2.707 -0.000 0.000 0.000 3/30375 900.0 2.677 2.677 2.677 -0.000 0.000 0.000 3/30375 910.0 2.647 2.647 2.647 -0.000 0.000 0.000 3/30375 920.0 2.618 2.618 2.618 -0.000 0.000 0.000 3/30375 930.0 2.590 2.590 2.590 -0.000 0.000 0.000 3/30375 940.0 2.562 2.562 2.562 -0.000 0.000 0.000 3/30375 950.0 2.535 2.535 2.535 -0.000 0.000 0.000 3/30375 960.0 2.509 2.509 2.509 -0.000 0.000 0.000 3/30375 970.0 2.483 2.483 2.483 -0.000 0.000 0.000 3/30375 980.0 2.457 2.457 2.457 -0.000 0.000 0.000 3/30375 990.0 2.432 2.432 2.432 -0.000 0.000 0.000 3/30375 1000.0 2.408 2.408 2.408 -0.000 0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|