# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c503c902-d832-49b0-b65e-f3b7385618c3/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for ThO2 / Fm-3m (225) / materials id 643](https://mdr.nims.go.jp/datasets/13e248b9-a1b3-4928-91e0-c5396f2101ba) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:35:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: 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 2.780747059999999 2.780747059999999 b 2.780747059999999 0.000000000000000 2.780747059999999 c 2.780747059999999 2.780747059999999 0.000000000000000Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 2 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 *3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.561494119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.561494119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.561494119999999Atomic positions (fractional): *1 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 2 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 2 3 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 4 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 2 5 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 2 7 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 2 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 3 10 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 3 11 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 3 12 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 11.122988239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.122988239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.122988239999998Atomic positions (fractional): *1 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 1 2 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 1 3 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 1 4 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 1 5 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 1 6 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 1 7 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 1 8 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 1 9 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 2 10 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 2 11 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 2 12 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 2 13 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 2 14 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 2 15 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 2 16 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 2 17 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 1 18 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 1 19 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 1 20 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 1 21 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 1 22 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 1 23 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 1 24 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 1 25 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 2 26 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 2 27 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 2 28 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 2 29 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 2 30 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 2 31 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 2 32 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 2 33 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 1 34 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 1 35 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 1 36 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 1 37 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 1 38 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 1 39 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 1 40 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 1 41 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 2 42 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 2 43 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 2 44 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 2 45 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 2 46 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 2 47 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 2 48 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 2 49 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 1 50 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 1 51 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 1 52 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 1 53 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 1 54 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 1 55 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 1 56 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 1 57 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 2 58 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 2 59 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 2 60 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 2 61 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 2 62 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 2 63 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 2 64 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 2 *65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 3 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 3 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 3 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 3 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 3 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 3 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 3 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 3 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 3 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 3 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 3 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 3 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 3 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 3 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 3 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 3 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 3 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 3 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 3 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 3 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 3 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 3 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 3 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 3 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 3 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 3 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 3 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 3 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 3 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 3 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 3 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8750922 0.0000000 0.0000000 0.0000000 4.8750922 0.0000000 0.0000000 0.0000000 4.8750922-------------------------- Born effective charges -------------------------- 1 O -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 2 O -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 3 Th 5.4091420 0.0000000 0.0000000 0.0000000 5.4091420 0.0000000 0.0000000 0.0000000 5.4091420----------------------------------------------------------------------------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: 288/288Permutation basis: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use 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 / 96Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.015Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use standard eigh solver.Tree of FC basis block matrices:- (54, 52), data: False|-- (19, 19), data: True|-- (35, 33), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:35:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:35:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal 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 2.780747059999999 2.780747059999999 b 2.780747059999999 0.000000000000000 2.780747059999999 c 2.780747059999999 2.780747059999999 0.000000000000000Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 2 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 11.122988239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.122988239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.122988239999998Atomic positions (fractional): 1 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 1 2 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 1 3 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 1 4 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 1 5 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 1 6 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 1 7 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 1 8 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 1 9 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 9 10 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 9 11 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 9 12 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 9 13 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 9 14 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 9 15 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 9 16 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 9 17 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 1 18 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 1 19 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 1 20 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 1 21 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 1 22 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 1 23 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 1 24 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 1 25 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 9 26 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 9 27 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 9 28 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 9 29 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 9 30 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 9 31 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 9 32 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 9 33 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 1 34 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 1 35 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 1 36 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 1 37 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 1 38 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 1 39 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 1 40 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 1 41 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 9 42 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 9 43 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 9 44 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 9 45 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 9 46 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 9 47 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 9 48 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 9 49 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 1 50 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 1 51 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 1 52 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 1 53 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 1 54 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 1 55 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 1 56 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 1 57 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 9 58 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 9 59 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 9 60 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 9 61 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 9 62 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 9 63 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 9 64 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 9 65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 65 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 65 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 65 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 65 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 65 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 65 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 65 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 65 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 65 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 65 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 65 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 65 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 65 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 65 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 65 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 65 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 65 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 65 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 65 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 65 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 65 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 65 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 65 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 65 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 65 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 65 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 65 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 65 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 65 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 65 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 65 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8750922 0.0000000 0.0000000 0.0000000 4.8750922 0.0000000 0.0000000 0.0000000 4.8750922-------------------------- Born effective charges -------------------------- 1 O -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 2 O -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 3 Th 5.4091420 0.0000000 0.0000000 0.0000000 5.4091420 0.0000000 0.0000000 0.0000000 5.4091420----------------------------------------------------------------------------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: -0.00000005 (xyz) -0.00000005 (xyz) -0.00000005 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 18:35:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:35:25]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal 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 2.780747059999999 2.780747059999999 b 2.780747059999999 0.000000000000000 2.780747059999999 c 2.780747059999999 2.780747059999999 0.000000000000000Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 2 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 3 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 11.122988239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.122988239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.122988239999998Atomic positions (fractional): 1 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 1 2 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 1 3 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 1 4 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 1 5 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 1 6 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 1 7 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 1 8 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 1 9 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 9 10 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 9 11 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 9 12 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 9 13 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 9 14 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 9 15 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 9 16 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 9 17 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 1 18 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 1 19 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 1 20 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 1 21 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 1 22 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 1 23 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 1 24 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 1 25 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 9 26 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 9 27 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 9 28 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 9 29 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 9 30 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 9 31 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 9 32 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 9 33 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 1 34 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 1 35 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 1 36 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 1 37 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 1 38 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 1 39 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 1 40 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 1 41 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 9 42 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 9 43 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 9 44 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 9 45 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 9 46 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 9 47 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 9 48 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 9 49 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 1 50 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 1 51 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 1 52 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 1 53 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 1 54 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 1 55 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 1 56 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 1 57 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 9 58 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 9 59 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 9 60 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 9 61 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 9 62 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 9 63 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 9 64 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 9 65 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 65 66 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 65 67 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 65 68 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 65 69 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 65 70 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 65 71 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 65 72 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 65 73 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 65 74 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 65 75 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 65 76 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 65 77 Th 0.00000000000000 0.25000000000000 0.75000000000000 232.038 > 65 78 Th 0.50000000000000 0.25000000000000 0.75000000000000 232.038 > 65 79 Th 0.00000000000000 0.75000000000000 0.75000000000000 232.038 > 65 80 Th 0.50000000000000 0.75000000000000 0.75000000000000 232.038 > 65 81 Th 0.25000000000000 0.00000000000000 0.25000000000000 232.038 > 65 82 Th 0.75000000000000 0.00000000000000 0.25000000000000 232.038 > 65 83 Th 0.25000000000000 0.50000000000000 0.25000000000000 232.038 > 65 84 Th 0.75000000000000 0.50000000000000 0.25000000000000 232.038 > 65 85 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 65 86 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 65 87 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 65 88 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 65 89 Th 0.25000000000000 0.25000000000000 0.00000000000000 232.038 > 65 90 Th 0.75000000000000 0.25000000000000 0.00000000000000 232.038 > 65 91 Th 0.25000000000000 0.75000000000000 0.00000000000000 232.038 > 65 92 Th 0.75000000000000 0.75000000000000 0.00000000000000 232.038 > 65 93 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 65 94 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 65 95 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 65 96 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.8750922 0.0000000 0.0000000 0.0000000 4.8750922 0.0000000 0.0000000 0.0000000 4.8750922-------------------------- Born effective charges -------------------------- 1 O -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 2 O -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 0.0000000 0.0000000 0.0000000 -2.7045710 3 Th 5.4091420 0.0000000 0.0000000 0.0000000 5.4091420 0.0000000 0.0000000 0.0000000 5.4091420----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000005 (xyz) -0.00000005 (xyz) -0.00000005 (xzy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 16 16 16 ]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: 1.19, Number of G-points: 307, Lambda: 0.27Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/145) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 145Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 8.484 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/145) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.635 ( -18.495 18.495 18.495) 32.034 0.635 ( -18.495 18.495 18.495) 32.034 1.064 ( -31.223 31.223 31.223) 54.080 8.526 ( -2.456 2.456 2.456) 4.254 8.526 ( -2.456 2.456 2.456) 4.254 13.465 ( 4.365 -4.365 -4.365) 7.561 13.510 ( 1.989 -1.989 -1.989) 3.445 13.510 ( 1.989 -1.989 -1.989) 3.445 17.038 ( 2.157 -2.157 -2.157) 3.737======================= Grid point 2 (3/145) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( -16.971 16.971 16.971) 29.395 1.236 ( -16.971 16.971 16.971) 29.395 2.093 ( -29.586 29.586 29.586) 51.245 8.649 ( -4.875 4.875 4.875) 8.444 8.649 ( -4.875 4.875 4.875) 8.444 13.282 ( 5.914 -5.914 -5.914) 10.244 13.410 ( 3.933 -3.933 -3.933) 6.812 13.410 ( 3.933 -3.933 -3.933) 6.812 16.916 ( 5.216 -5.216 -5.216) 9.034======================= Grid point 3 (4/145) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.769 ( -14.513 14.513 14.513) 25.137 1.769 ( -14.513 14.513 14.513) 25.137 3.044 ( -26.605 26.605 26.605) 46.082 8.854 ( -7.264 7.264 7.264) 12.582 8.854 ( -7.264 7.264 7.264) 12.582 13.095 ( 4.995 -4.995 -4.995) 8.651 13.245 ( 5.843 -5.843 -5.843) 10.120 13.245 ( 5.843 -5.843 -5.843) 10.120 16.689 ( 7.960 -7.960 -7.960) 13.788======================= Grid point 4 (5/145) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.206 ( -11.349 11.349 11.349) 19.657 2.206 ( -11.349 11.349 11.349) 19.657 3.871 ( -22.224 22.224 22.224) 38.493 9.138 ( -9.595 9.595 9.595) 16.620 9.138 ( -9.595 9.595 9.595) 16.620 12.944 ( 4.193 -4.193 -4.193) 7.263 13.016 ( 7.750 -7.750 -7.750) 13.423 13.016 ( 7.750 -7.750 -7.750) 13.423 16.408 ( 8.167 -8.167 -8.167) 14.145======================= Grid point 5 (6/145) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( -7.921 7.921 7.921) 13.719 2.531 ( -7.921 7.921 7.921) 13.719 4.531 ( -16.815 16.815 16.815) 29.124 9.497 ( -11.583 11.583 11.583) 20.063 9.497 ( -11.583 11.583 11.583) 20.063 12.724 ( 9.532 -9.532 -9.532) 16.510 12.724 ( 9.532 -9.532 -9.532) 16.510 12.791 ( 5.127 -5.127 -5.127) 8.879 16.177 ( 5.118 -5.118 -5.118) 8.865======================= Grid point 6 (7/145) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.743 ( -4.754 4.754 4.754) 8.233 2.743 ( -4.754 4.754 4.754) 8.233 5.000 ( -11.033 11.033 11.033) 19.109 9.907 ( -12.392 12.392 12.392) 21.464 9.907 ( -12.392 12.392 12.392) 21.464 12.381 ( 10.567 -10.567 -10.567) 18.302 12.381 ( 10.567 -10.567 -10.567) 18.302 12.599 ( 6.007 -6.007 -6.007) 10.405 16.072 ( 1.281 -1.281 -1.281) 2.220======================= Grid point 7 (8/145) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.858 ( -2.153 2.153 2.153) 3.730 2.858 ( -2.153 2.153 2.153) 3.730 5.276 ( -5.391 5.391 5.391) 9.337 10.297 ( -9.895 9.895 9.895) 17.138 10.297 ( -9.895 9.895 9.895) 17.138 12.041 ( 8.808 -8.808 -8.808) 15.255 12.041 ( 8.808 -8.808 -8.808) 15.255 12.418 ( 4.205 -4.205 -4.205) 7.284 16.065 ( -0.408 0.408 0.408) 0.707======================= Grid point 8 (9/145) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.894 ( -0.000 0.000 0.000) 0.000 2.894 ( -0.000 0.000 0.000) 0.000 5.367 ( -0.000 0.000 0.000) 0.000 10.486 ( 0.000 -0.000 -0.000) 0.000 10.486 ( 0.000 -0.000 -0.000) 0.000 11.871 ( -0.000 0.000 0.000) 0.000 11.871 ( -0.000 0.000 0.000) 0.000 12.343 ( -0.000 0.000 0.000) 0.000 16.075 ( -0.000 0.000 0.000) 0.000======================= Grid point 18 (10/145) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( 0.000 -0.000 27.742) 27.742 0.627 ( 0.000 -0.000 27.742) 27.742 1.342 ( 0.000 -0.000 58.754) 58.754 8.456 ( -0.000 0.000 -2.386) 2.386 8.456 ( -0.000 0.000 -2.386) 2.386 13.379 ( -0.000 0.000 -14.713) 14.713 13.540 ( -0.000 0.000 -0.381) 0.381 13.540 ( -0.000 0.000 -0.381) 0.381 17.089 ( 0.000 -0.000 1.514) 1.514======================= Grid point 19 (11/145) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( -11.518 11.518 23.217) 28.361 1.137 ( -14.684 14.684 22.988) 30.979 2.109 ( -10.734 10.734 52.162) 54.326 8.473 ( -4.291 4.291 -3.258) 6.888 8.560 ( -9.705 9.705 -1.911) 13.858 13.166 ( 0.597 -0.597 -21.829) 21.845 13.479 ( 4.302 -4.302 0.247) 6.088 13.503 ( 2.806 -2.806 -0.581) 4.010 17.031 ( 6.224 -6.224 1.268) 8.893======================= Grid point 20 (12/145) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.599 ( -13.134 13.134 18.742) 26.387 1.706 ( -13.285 13.285 20.834) 28.054 2.944 ( -15.541 15.541 42.345) 47.709 8.577 ( -8.507 8.507 -3.742) 12.599 8.808 ( -11.864 11.864 2.207) 16.923 12.876 ( -0.274 0.274 -28.350) 28.353 13.377 ( 5.773 -5.773 2.138) 8.440 13.401 ( 5.560 -5.560 -0.700) 7.894 16.848 ( 10.198 -10.198 -0.383) 14.428======================= Grid point 21 (13/145) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.068 ( -11.472 11.472 15.031) 22.117 2.187 ( -9.301 9.301 19.272) 23.333 3.730 ( -16.391 16.391 32.498) 39.917 8.772 ( -12.622 12.622 -3.598) 18.210 9.134 ( -12.441 12.441 6.915) 18.905 12.552 ( -2.751 2.751 -35.256) 35.470 13.236 ( 8.366 -8.366 -0.823) 11.859 13.268 ( 7.435 -7.435 4.542) 11.454 16.587 ( 11.953 -11.953 -0.384) 16.908======================= Grid point 22 (14/145) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( -8.379 8.379 11.504) 16.515 2.554 ( -5.048 5.048 17.402) 18.810 4.392 ( -14.442 14.442 23.062) 30.806 9.064 ( -16.420 16.420 -2.640) 23.372 9.515 ( -12.680 12.680 10.154) 20.607 12.207 ( -5.039 5.039 -41.604) 42.210 13.006 ( 11.235 -11.235 -1.088) 15.925 13.132 ( 9.925 -9.925 5.385) 15.033 16.340 ( 10.417 -10.417 2.834) 15.002======================= Grid point 23 (15/145) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.702 ( -4.949 4.949 8.122) 10.722 2.808 ( -1.112 1.112 15.670) 15.749 4.888 ( -10.901 10.901 14.287) 21.019 9.447 ( -19.231 19.231 -0.948) 27.214 9.916 ( -12.457 12.457 9.692) 20.107 11.850 ( -6.828 6.828 -45.043) 46.067 12.708 ( 13.852 -13.852 -1.571) 19.652 12.941 ( 12.213 -12.213 5.457) 18.113 16.203 ( 6.962 -6.962 7.413) 12.324======================= Grid point 24 (16/145) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.852 ( -1.968 1.968 5.103) 5.813 2.962 ( 2.286 -2.286 14.314) 14.674 5.203 ( -6.718 6.718 6.574) 11.553 9.892 ( -19.739 19.739 1.160) 27.939 10.247 ( -10.277 10.277 0.328) 14.538 11.538 ( -9.781 9.781 -40.812) 43.093 12.356 ( 15.183 -15.183 -2.262) 21.590 12.737 ( 11.915 -11.915 8.450) 18.851 16.177 ( 4.687 -4.687 10.001) 11.999======================= Grid point 25 (17/145) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.912 ( 0.329 -0.329 2.585) 2.627 3.030 ( 5.145 -5.145 12.898) 14.809 5.341 ( -2.267 2.267 0.228) 3.214 10.292 ( -4.627 4.627 -23.775) 24.659 10.322 ( -14.913 14.913 3.433) 21.368 11.455 ( -15.609 15.609 -23.267) 32.072 12.005 ( 12.135 -12.135 -3.197) 17.457 12.636 ( 8.493 -8.493 15.671) 19.744 16.189 ( 4.622 -4.622 9.921) 11.881======================= Grid point 26 (18/145) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.899 ( 2.295 -2.295 0.488) 3.282 3.019 ( 7.654 -7.654 10.589) 15.143 5.311 ( 2.652 -2.652 -4.807) 6.098 9.987 ( -1.423 1.423 -38.351) 38.404 10.545 ( 1.634 -1.634 5.126) 5.623 11.654 ( -19.002 19.002 -14.263) 30.423 11.828 ( -2.110 2.110 -3.783) 4.818 12.717 ( 4.273 -4.273 23.606) 24.368 16.183 ( 5.261 -5.261 8.846) 11.559======================= Grid point 27 (19/145) =======================q-point: (-0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.818 ( 4.559 -4.559 -1.374) 6.592 2.919 ( 10.072 -10.072 6.736) 15.757 5.111 ( 8.383 -8.383 -8.853) 14.796 9.561 ( -0.970 0.970 -40.317) 40.340 10.365 ( 16.915 -16.915 4.629) 24.366 11.942 ( -20.054 20.054 -13.294) 31.322 12.013 ( -15.165 15.165 -2.468) 21.587 12.941 ( 2.220 -2.220 27.306) 27.486 16.167 ( 4.269 -4.269 8.615) 10.520======================= Grid point 28 (20/145) =======================q-point: (-0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.658 ( 7.601 -7.601 -3.073) 11.180 2.712 ( 12.530 -12.530 1.345) 17.771 4.732 ( 14.908 -14.908 -12.017) 24.268 9.152 ( -1.717 1.717 -37.188) 37.267 9.982 ( 20.263 -20.263 3.992) 28.933 12.244 ( -19.482 19.482 -12.469) 30.242 12.364 ( -16.873 16.873 -1.361) 23.901 13.189 ( 3.076 -3.076 25.864) 26.227 16.213 ( 0.356 -0.356 9.889) 9.902======================= Grid point 29 (21/145) =======================q-point: (-0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.384 ( 14.908 -14.908 -4.732) 21.608 2.403 ( 11.445 -11.445 -4.443) 16.785 4.173 ( 21.752 -21.752 -13.850) 33.736 8.815 ( -2.787 2.787 -31.381) 31.627 9.577 ( 19.095 -19.095 3.430) 27.222 12.534 ( -17.440 17.440 -9.745) 26.519 12.713 ( -14.906 14.906 -0.765) 21.094 13.365 ( 4.564 -4.564 20.662) 21.646 16.381 ( -4.510 4.510 11.171) 12.863======================= Grid point 30 (22/145) =======================q-point: (-0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.941 ( 17.003 -17.003 -9.830) 25.978 2.044 ( 15.666 -15.666 -5.062) 22.727 3.455 ( 28.218 -28.218 -13.427) 42.104 8.576 ( -3.477 3.477 -23.672) 24.177 9.212 ( 16.234 -16.234 2.550) 23.099 12.814 ( -14.865 14.865 -4.801) 21.564 13.010 ( -12.036 12.036 -0.348) 17.026 13.457 ( 3.994 -3.994 13.513) 14.646 16.636 ( -6.719 6.719 10.012) 13.803======================= Grid point 31 (23/145) =======================q-point: (-0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 18.841 -18.841 -10.979) 28.818 1.592 ( 19.657 -19.657 -4.185) 28.112 2.623 ( 33.709 -33.709 -9.583) 48.625 8.442 ( -3.384 3.384 -13.724) 14.534 8.909 ( 12.600 -12.600 1.339) 17.869 13.094 ( -12.300 12.300 -0.111) 17.396 13.244 ( -8.981 8.981 -0.069) 12.701 13.500 ( 1.791 -1.791 6.068) 6.575 16.872 ( -5.635 5.635 5.898) 9.914======================= Grid point 32 (24/145) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.894 ( 20.103 -20.103 0.000) 28.430 1.085 ( 22.714 -22.714 0.000) 32.122 1.756 ( 37.549 -37.549 0.000) 53.103 8.427 ( -2.473 2.473 -0.000) 3.497 8.678 ( 8.568 -8.568 0.000) 12.116 13.341 ( -8.917 8.917 -0.000) 12.611 13.412 ( -5.921 5.921 -0.000) 8.374 13.516 ( -0.232 0.232 -0.000) 0.328 17.006 ( -3.306 3.306 -0.000) 4.675======================= Grid point 35 (25/145) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 0.000 -0.000 26.983) 26.983 1.243 ( 0.000 -0.000 26.983) 26.983 2.620 ( 0.000 -0.000 54.513) 54.513 8.385 ( -0.000 0.000 -3.745) 3.745 8.385 ( -0.000 0.000 -3.745) 3.745 12.879 ( -0.000 0.000 -29.803) 29.803 13.525 ( -0.000 0.000 -1.007) 1.007 13.525 ( -0.000 0.000 -1.007) 1.007 17.139 ( 0.000 -0.000 2.881) 2.881======================= Grid point 36 (26/145) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.619 ( -6.554 6.554 24.380) 26.082 1.672 ( -10.391 10.391 24.165) 28.282 3.261 ( -4.225 4.225 49.262) 49.623 8.390 ( -4.292 4.292 -3.825) 7.175 8.489 ( -12.039 12.039 -3.856) 17.456 12.502 ( -0.107 0.107 -37.190) 37.191 13.481 ( 2.650 -2.650 -1.355) 3.985 13.483 ( 2.474 -2.474 -0.312) 3.513 17.085 ( 7.642 -7.642 3.411) 11.333======================= Grid point 37 (27/145) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( -8.199 8.199 20.295) 23.374 2.182 ( -11.243 11.243 21.435) 26.688 3.890 ( -6.410 6.410 40.570) 41.571 8.494 ( -8.625 8.625 -3.314) 12.640 8.794 ( -17.552 17.552 -2.538) 24.952 12.060 ( -1.444 1.444 -43.892) 43.939 13.375 ( 5.292 -5.292 -1.665) 7.667 13.419 ( 3.462 -3.462 0.883) 4.975 16.898 ( 12.231 -12.231 4.609) 17.901======================= Grid point 38 (28/145) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.422 ( -6.991 6.991 15.994) 18.803 2.633 ( -7.743 7.743 20.284) 23.050 4.443 ( -7.093 7.093 30.030) 31.661 8.706 ( -12.976 12.976 -2.034) 18.463 9.192 ( -19.051 19.051 -1.032) 26.962 11.593 ( -3.948 3.948 -49.580) 49.893 13.205 ( 8.081 -8.081 -2.058) 11.612 13.337 ( 5.214 -5.214 1.138) 7.461 16.675 ( 12.929 -12.929 7.725) 19.849======================= Grid point 39 (29/145) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.707 ( -4.411 4.411 11.759) 13.311 2.981 ( -2.950 2.950 20.363) 20.786 4.871 ( -6.332 6.332 19.038) 21.039 9.032 ( -16.992 16.992 -0.030) 24.030 9.599 ( -18.093 18.093 -2.373) 25.698 11.139 ( -7.265 7.265 -52.660) 53.653 12.964 ( 11.005 -11.005 -2.625) 15.784 13.204 ( 7.732 -7.732 1.518) 11.040 16.519 ( 10.515 -10.515 11.831) 19.003======================= Grid point 40 (30/145) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.885 ( -1.625 1.625 7.931) 8.257 3.225 ( 1.922 -1.922 21.083) 21.258 5.152 ( -4.676 4.676 8.850) 11.048 9.462 ( -19.857 19.857 2.343) 28.180 9.888 ( -13.401 13.401 -14.180) 23.670 10.788 ( -13.073 13.073 -45.882) 49.466 12.652 ( 13.697 -13.697 -3.381) 19.663 13.046 ( 8.691 -8.691 4.677) 13.151 16.464 ( 7.805 -7.805 14.359) 18.111======================= Grid point 41 (31/145) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.965 ( 0.672 -0.672 4.814) 4.906 3.369 ( 6.535 -6.535 21.289) 23.209 5.285 ( -2.594 2.594 0.640) 3.724 9.795 ( -6.742 6.742 -39.662) 40.792 9.960 ( -20.343 20.343 4.757) 29.160 10.777 ( -19.831 19.831 -24.882) 37.492 12.280 ( 15.160 -15.160 -4.385) 21.883 12.956 ( 6.399 -6.399 10.811) 14.099 16.466 ( 6.922 -6.922 14.378) 17.394======================= Grid point 42 (32/145) =======================q-point: (-0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.970 ( 2.442 -2.442 2.450) 4.235 3.406 ( 10.680 -10.680 19.501) 24.666 5.288 ( 0.221 -0.221 -4.772) 4.782 9.422 ( -5.076 5.076 -46.879) 47.425 10.447 ( -15.543 15.543 7.408) 23.196 11.008 ( -21.257 21.257 -18.697) 35.402 11.900 ( 12.295 -12.295 -6.046) 18.410 13.015 ( 2.131 -2.131 16.558) 16.830 16.460 ( 7.498 -7.498 12.931) 16.723======================= Grid point 43 (33/145) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.913 ( 4.154 -4.154 0.674) 5.913 3.322 ( 14.128 -14.128 14.918) 24.935 5.167 ( 4.551 -4.551 -7.456) 9.850 9.011 ( -4.534 4.534 -44.494) 44.954 10.707 ( 4.007 -4.007 9.016) 10.649 11.296 ( -21.991 21.991 -16.530) 35.220 11.704 ( -4.869 4.869 -7.120) 9.905 13.212 ( -1.149 1.149 18.998) 19.067 16.423 ( 7.613 -7.613 11.266) 15.583======================= Grid point 44 (34/145) =======================q-point: (-0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.796 ( 6.386 -6.386 -0.668) 9.056 3.104 ( 16.844 -16.844 8.213) 25.197 4.910 ( 10.615 -10.615 -8.163) 17.088 8.647 ( -4.567 4.567 -37.681) 38.230 10.485 ( 19.393 -19.393 5.430) 27.958 11.625 ( -22.180 22.180 -13.455) 34.131 11.942 ( -18.002 18.002 -3.425) 25.689 13.456 ( -1.283 1.283 17.802) 17.894 16.392 ( 5.116 -5.116 9.967) 12.316======================= Grid point 45 (35/145) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.607 ( 9.446 -9.446 -1.518) 13.445 2.754 ( 18.933 -18.933 1.470) 26.816 4.504 ( 17.693 -17.693 -7.418) 26.098 8.383 ( -4.862 4.862 -27.637) 28.479 10.066 ( 21.009 -21.009 3.039) 29.867 11.987 ( -21.262 21.262 -9.066) 31.406 12.331 ( -17.951 17.951 -1.327) 25.421 13.633 ( 1.669 -1.669 13.390) 13.597 16.439 ( -0.287 0.287 8.593) 8.602======================= Grid point 46 (36/145) =======================q-point: (-0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.301 ( 20.397 -20.397 -2.379) 28.943 2.335 ( 13.163 -13.163 -1.523) 18.678 3.955 ( 24.637 -24.637 -4.992) 35.198 8.252 ( -4.860 4.860 -14.909) 16.417 9.635 ( 19.271 -19.271 1.451) 27.291 12.373 ( -19.396 19.396 -3.925) 27.709 12.698 ( -15.332 15.332 -0.422) 21.686 13.675 ( 4.491 -4.491 6.905) 9.382 16.589 ( -5.278 5.278 5.570) 9.314======================= Grid point 47 (37/145) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.814 ( 20.862 -20.862 0.000) 29.504 1.986 ( 16.917 -16.917 0.000) 23.924 3.302 ( 30.389 -30.389 0.000) 42.976 8.271 ( -4.343 4.343 -0.000) 6.142 9.242 ( 16.275 -16.275 0.000) 23.017 12.760 ( -16.642 16.642 -0.000) 23.535 13.006 ( -12.201 12.201 -0.000) 17.255 13.608 ( 4.364 -4.364 0.000) 6.171 16.765 ( -6.796 6.796 -0.000) 9.611======================= Grid point 52 (38/145) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( 0.000 -0.000 25.359) 25.359 1.833 ( 0.000 -0.000 25.359) 25.359 3.775 ( 0.000 -0.000 47.898) 47.898 8.300 ( -0.000 0.000 -3.551) 3.551 8.300 ( -0.000 0.000 -3.551) 3.551 12.039 ( -0.000 0.000 -44.936) 44.936 13.492 ( -0.000 0.000 -1.908) 1.908 13.492 ( -0.000 0.000 -1.908) 1.908 17.216 ( 0.000 -0.000 3.932) 3.932======================= Grid point 53 (39/145) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.155 ( -3.753 3.753 22.948) 23.554 2.206 ( -7.822 7.822 23.015) 25.535 4.295 ( -0.549 0.549 42.366) 42.373 8.313 ( -4.412 4.412 -2.804) 6.840 8.405 ( -12.029 12.029 -3.328) 17.333 11.499 ( -0.647 0.647 -51.775) 51.783 13.440 ( 2.527 -2.527 -2.352) 4.278 13.458 ( 0.933 -0.933 -1.872) 2.291 17.180 ( 7.137 -7.137 4.938) 11.236======================= Grid point 54 (40/145) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.490 ( -4.549 4.549 18.992) 20.052 2.657 ( -9.828 9.828 20.520) 24.784 4.734 ( -0.034 0.034 34.079) 34.079 8.439 ( -9.018 9.018 -1.429) 12.834 8.722 ( -18.582 18.582 -3.553) 26.519 10.919 ( -2.573 2.573 -57.139) 57.255 13.325 ( 5.144 -5.144 -2.780) 7.787 13.408 ( 1.873 -1.873 -1.711) 3.154 17.039 ( 10.798 -10.798 7.460) 16.995======================= Grid point 55 (41/145) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.769 ( -3.279 3.279 14.477) 15.202 3.087 ( -7.969 7.969 19.770) 22.756 5.053 ( 0.817 -0.817 23.940) 23.968 8.689 ( -13.694 13.694 0.560) 19.374 9.113 ( -19.711 19.711 -5.654) 28.443 10.353 ( -6.173 6.173 -59.751) 60.386 13.144 ( 8.005 -8.005 -3.283) 11.788 13.331 ( 3.600 -3.600 -1.106) 5.209 16.894 ( 10.695 -10.695 10.771) 18.568======================= Grid point 56 (42/145) =======================q-point: ( 0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.956 ( -1.093 1.093 10.094) 10.212 3.452 ( -3.997 3.997 21.060) 21.806 5.232 ( 1.631 -1.631 12.887) 13.091 9.065 ( -17.899 17.899 2.817) 25.469 9.380 ( -12.837 12.837 -21.928) 28.467 9.939 ( -15.293 15.293 -47.199) 51.918 12.890 ( 11.057 -11.057 -3.871) 16.109 13.232 ( 4.920 -4.920 1.473) 7.113 16.811 ( 8.650 -8.650 13.052) 17.889======================= Grid point 57 (43/145) =======================q-point: ( 0.50 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.048 ( 1.020 -1.020 6.404) 6.565 3.731 ( 1.639 -1.639 23.283) 23.399 5.278 ( 1.599 -1.599 2.330) 3.247 9.136 ( -7.172 7.172 -49.068) 50.105 9.546 ( -20.816 20.816 4.860) 29.836 10.040 ( -21.711 21.711 -21.265) 37.349 12.561 ( 13.942 -13.942 -4.514) 20.228 13.166 ( 4.098 -4.098 5.916) 8.282 16.786 ( 7.135 -7.135 13.301) 16.695======================= Grid point 58 (44/145) =======================q-point: (-0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.062 ( 2.626 -2.626 3.644) 5.203 3.883 ( 8.739 -8.739 23.570) 26.613 5.232 ( 0.591 -0.591 -5.176) 5.243 8.742 ( -7.332 7.332 -48.340) 49.440 10.092 ( -21.601 21.601 6.578) 31.248 10.308 ( -21.675 21.675 -18.376) 35.740 12.167 ( 15.919 -15.919 -5.371) 23.145 13.196 ( 1.063 -1.063 9.856) 9.970 16.771 ( 7.170 -7.170 11.975) 15.691======================= Grid point 60 (45/145) =======================q-point: (-0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.018 ( 3.894 -3.894 1.726) 5.771 3.851 ( 15.335 -15.335 18.639) 28.596 5.146 ( 0.976 -0.976 -7.059) 7.193 8.396 ( -6.822 6.822 -41.055) 42.173 10.608 ( -22.402 22.402 -15.845) 35.423 10.637 ( -18.028 18.028 8.938) 27.017 11.744 ( 14.447 -14.447 -7.432) 21.741 13.335 ( -2.520 2.520 11.341) 11.888 16.724 ( 7.981 -7.981 9.854) 14.983======================= Grid point 61 (46/145) =======================q-point: (-0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 5.319 -5.319 0.465) 7.536 3.620 ( 19.234 -19.234 10.109) 29.019 5.014 ( 5.145 -5.145 -5.133) 8.904 8.139 ( -6.178 6.178 -29.924) 31.173 10.932 ( 9.263 -9.263 10.312) 16.671 10.968 ( -23.291 23.291 -11.318) 34.829 11.518 ( -10.366 10.366 -8.974) 17.189 13.541 ( -4.487 4.487 10.045) 11.881 16.640 ( 7.733 -7.733 7.296) 13.146======================= Grid point 62 (47/145) =======================q-point: (-0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.787 ( 7.353 -7.353 -0.185) 10.401 3.235 ( 21.005 -21.005 2.946) 29.852 4.782 ( 11.805 -11.805 -2.832) 16.934 8.014 ( -5.751 5.751 -15.762) 17.737 10.581 ( 21.861 -21.861 2.517) 31.019 11.398 ( -23.294 23.294 -5.609) 33.417 11.879 ( -20.654 20.654 -1.708) 29.260 13.726 ( -3.037 3.037 6.097) 7.458 16.561 ( 4.590 -4.590 4.199) 7.731======================= Grid point 63 (48/145) =======================q-point: (-0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.590 ( 10.099 -10.099 0.000) 14.282 2.767 ( 21.484 -21.484 0.000) 30.383 4.420 ( 18.750 -18.750 0.000) 26.516 8.050 ( -5.377 5.377 -0.000) 7.605 10.102 ( 21.382 -21.382 0.000) 30.239 11.880 ( -22.041 22.041 -0.000) 31.171 12.315 ( -18.435 18.435 -0.000) 26.071 13.784 ( 1.266 -1.266 0.000) 1.790 16.544 ( -0.959 0.959 -0.000) 1.356======================= Grid point 70 (49/145) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.374 ( 0.000 -0.000 22.487) 22.487 2.374 ( 0.000 -0.000 22.487) 22.487 4.760 ( 0.000 -0.000 39.512) 39.512 8.235 ( -0.000 0.000 -2.001) 2.001 8.235 ( -0.000 0.000 -2.001) 2.001 10.871 ( -0.000 0.000 -58.511) 58.511 13.439 ( -0.000 0.000 -2.845) 2.845 13.439 ( -0.000 0.000 -2.845) 2.845 17.312 ( 0.000 -0.000 4.479) 4.479======================= Grid point 71 (50/145) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.638 ( -1.897 1.897 19.709) 19.891 2.693 ( -6.520 6.520 20.031) 22.051 5.152 ( 2.147 -2.147 33.690) 33.827 8.272 ( -4.702 4.702 -0.776) 6.694 8.347 ( -11.012 11.012 -1.730) 15.668 10.197 ( -1.347 1.347 -63.346) 63.375 13.377 ( 2.493 -2.493 -3.211) 4.769 13.402 ( 0.307 -0.307 -2.999) 3.030 17.298 ( 5.569 -5.569 5.401) 9.550======================= Grid point 72 (51/145) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.882 ( -1.827 1.827 15.626) 15.838 3.091 ( -9.545 9.545 17.781) 22.324 5.409 ( 4.865 -4.865 25.834) 26.734 8.433 ( -9.700 9.700 0.896) 13.747 8.643 ( -16.565 16.565 -3.471) 23.682 9.530 ( -4.311 4.311 -65.150) 65.435 13.253 ( 5.179 -5.179 -3.541) 8.135 13.357 ( 0.920 -0.920 -2.474) 2.795 17.211 ( 8.022 -8.022 7.422) 13.556======================= Grid point 73 (52/145) =======================q-point: ( 0.44 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.060 ( -0.438 0.438 11.168) 11.185 3.507 ( -9.713 9.713 17.251) 22.052 5.510 ( 7.473 -7.473 16.581) 19.662 8.728 ( -14.671 14.671 2.737) 20.927 8.818 ( -7.203 7.203 -42.202) 43.414 9.101 ( -18.449 18.449 -27.918) 38.211 13.062 ( 8.169 -8.169 -3.848) 12.176 13.309 ( 1.702 -1.702 -0.550) 2.469 17.124 ( 7.772 -7.772 9.154) 14.304======================= Grid point 74 (53/145) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.152 ( 1.326 -1.326 7.152) 7.394 3.905 ( -7.487 7.487 18.649) 21.445 5.449 ( 9.240 -9.240 6.481) 14.586 8.378 ( -8.363 8.363 -54.194) 55.469 9.148 ( -18.953 18.953 4.221) 27.134 9.370 ( -19.728 19.728 -13.289) 30.903 12.798 ( 11.373 -11.373 -4.054) 16.587 13.278 ( 1.763 -1.763 2.514) 3.540 17.070 ( 6.516 -6.516 9.539) 13.263======================= Grid point 75 (54/145) =======================q-point: ( 0.56 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.167 ( 2.779 -2.779 4.057) 5.649 4.240 ( -1.573 1.573 21.130) 21.247 5.262 ( 8.127 -8.127 -3.432) 11.994 8.022 ( -9.709 9.709 -45.148) 47.190 9.656 ( -19.568 19.568 -13.746) 30.899 9.662 ( -21.919 21.919 4.959) 31.392 12.461 ( 14.526 -14.526 -4.082) 20.945 13.295 ( 0.433 -0.433 5.052) 5.089 17.035 ( 5.923 -5.923 8.512) 11.942======================= Grid point 76 (55/145) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.125 ( 3.779 -3.779 1.933) 5.683 4.384 ( 11.197 -11.197 19.901) 25.431 5.068 ( 1.146 -1.146 -8.844) 8.991 7.799 ( -9.254 9.254 -32.337) 34.885 9.963 ( -20.765 20.765 -11.488) 31.533 10.230 ( -23.280 23.280 4.991) 33.299 12.057 ( 17.290 -17.290 -4.000) 24.776 13.374 ( -2.113 2.113 5.655) 6.396 16.982 ( 6.549 -6.549 6.455) 11.289======================= Grid point 77 (56/145) =======================q-point: (-0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.045 ( 4.611 -4.611 0.618) 6.550 4.169 ( 20.090 -20.090 7.999) 29.516 5.018 ( -0.789 0.789 -3.349) 3.530 7.715 ( -7.956 7.956 -16.824) 20.240 10.348 ( -22.592 22.592 -6.347) 32.575 10.808 ( -22.913 22.913 4.936) 32.778 11.599 ( 19.164 -19.164 -4.293) 27.440 13.509 ( -4.754 4.754 3.970) 7.807 16.879 ( 7.639 -7.639 3.591) 11.384======================= Grid point 78 (57/145) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.932 ( 5.709 -5.709 0.000) 8.074 3.736 ( 21.467 -21.467 0.000) 30.359 4.958 ( 5.112 -5.112 0.000) 7.230 7.784 ( -6.687 6.687 -0.000) 9.457 10.834 ( -23.691 23.691 -0.000) 33.504 11.095 ( 21.944 -21.944 0.000) 31.033 11.371 ( -23.128 23.128 -0.000) 32.708 13.655 ( -5.592 5.592 -0.000) 7.909 16.726 ( 7.498 -7.498 0.000) 10.604======================= Grid point 87 (58/145) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.833 ( 0.000 -0.000 18.179) 18.179 2.833 ( 0.000 -0.000 18.179) 18.179 5.543 ( 0.000 -0.000 30.037) 30.037 8.214 ( 0.000 -0.000 0.052) 0.052 8.214 ( 0.000 -0.000 0.052) 0.052 9.444 ( -0.000 0.000 -67.178) 67.178 13.367 ( -0.000 0.000 -3.410) 3.410 13.367 ( -0.000 0.000 -3.410) 3.410 17.413 ( 0.000 -0.000 4.351) 4.351======================= Grid point 88 (59/145) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.030 ( -0.561 0.561 14.964) 14.985 3.094 ( -6.134 6.134 15.497) 17.759 5.804 ( 4.221 -4.221 24.207) 24.932 8.277 ( -5.132 5.132 1.135) 7.346 8.327 ( -9.200 9.200 -0.197) 13.012 8.707 ( -2.307 2.307 -67.413) 67.492 13.300 ( 2.559 -2.559 -3.468) 5.012 13.331 ( -0.156 0.156 -3.127) 3.135 17.414 ( 3.973 -3.973 4.703) 7.327======================= Grid point 89 (60/145) =======================q-point: ( 0.44 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.182 ( 0.142 -0.142 10.897) 10.899 3.444 ( -10.258 10.258 13.406) 19.753 5.891 ( 8.637 -8.637 16.997) 20.931 8.053 ( -5.391 5.391 -62.251) 62.716 8.472 ( -10.517 10.517 2.309) 15.052 8.586 ( -14.169 14.169 -3.166) 20.287 13.173 ( 5.367 -5.367 -3.422) 8.326 13.308 ( -0.324 0.324 -1.763) 1.822 17.359 ( 5.701 -5.701 5.478) 9.747======================= Grid point 90 (61/145) =======================q-point: ( 0.50 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.264 ( 1.486 -1.486 6.897) 7.210 3.845 ( -12.217 12.217 12.483) 21.316 5.796 ( 12.671 -12.671 8.862) 19.991 7.572 ( -9.321 9.321 -51.766) 53.418 8.798 ( -15.633 15.633 3.122) 22.328 8.869 ( -15.297 15.297 -6.092) 22.475 12.980 ( 8.475 -8.475 -3.200) 12.406 13.308 ( -0.382 0.382 0.370) 0.654 17.292 ( 5.660 -5.660 5.641) 9.792======================= Grid point 91 (62/145) =======================q-point: ( 0.56 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.274 ( 2.769 -2.769 3.646) 5.350 4.258 ( -11.890 11.890 11.951) 20.630 5.534 ( 15.400 -15.400 1.489) 21.829 7.314 ( -11.677 11.677 -36.355) 39.929 9.139 ( -15.821 15.821 -7.368) 23.556 9.235 ( -19.842 19.842 3.121) 28.234 12.720 ( 11.778 -11.778 -2.665) 16.869 13.332 ( -0.556 0.556 1.974) 2.124 17.231 ( 5.047 -5.047 4.765) 8.582======================= Grid point 92 (63/145) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.228 ( 3.639 -3.639 1.376) 5.327 4.625 ( -8.580 8.580 11.129) 16.465 5.157 ( 16.322 -16.322 -4.441) 23.506 7.271 ( -11.730 11.730 -18.618) 24.937 9.436 ( -17.497 17.497 -5.244) 25.294 9.747 ( -22.738 22.738 2.120) 32.226 12.393 ( 15.079 -15.079 -1.688) 21.392 13.377 ( -1.412 1.412 1.957) 2.795 17.163 ( 5.083 -5.083 2.856) 7.734======================= Grid point 93 (64/145) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.147 ( 4.154 -4.154 0.000) 5.875 4.682 ( 20.395 -20.395 0.000) 28.843 4.902 ( -7.043 7.043 -0.000) 9.960 7.414 ( -10.129 10.129 -0.000) 14.325 9.828 ( -20.246 20.246 -0.000) 28.632 10.290 ( -24.197 24.197 -0.000) 34.220 12.008 ( 18.103 -18.103 0.000) 25.602 13.439 ( -3.127 3.127 -0.000) 4.422 17.055 ( 6.199 -6.199 0.000) 8.767======================= Grid point 104 (65/145) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.182 ( 0.000 -0.000 12.655) 12.655 3.182 ( 0.000 -0.000 12.655) 12.655 6.107 ( 0.000 -0.000 20.076) 20.076 7.931 ( -0.000 0.000 -65.074) 65.074 8.233 ( 0.000 -0.000 1.440) 1.440 8.233 ( 0.000 -0.000 1.440) 1.440 13.291 ( -0.000 0.000 -3.181) 3.181 13.291 ( -0.000 0.000 -3.181) 3.181 17.502 ( 0.000 -0.000 3.472) 3.472======================= Grid point 105 (66/145) =======================q-point: ( 0.44 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.303 ( 0.357 -0.357 9.239) 9.253 3.381 ( -6.409 6.409 9.837) 13.376 6.238 ( 5.725 -5.725 14.453) 16.566 7.274 ( -3.310 3.310 -56.747) 56.940 8.313 ( -5.577 5.577 1.795) 8.089 8.334 ( -7.224 7.224 0.595) 10.233 13.228 ( 2.678 -2.678 -2.750) 4.681 13.268 ( -0.850 0.850 -2.317) 2.610 17.503 ( 2.923 -2.923 3.147) 5.196======================= Grid point 106 (67/145) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.367 ( 1.358 -1.358 5.530) 5.854 3.683 ( -11.459 11.459 7.566) 17.886 6.167 ( 11.446 -11.446 7.041) 17.653 6.846 ( -8.017 8.017 -40.547) 42.102 8.523 ( -11.193 11.193 1.902) 15.943 8.537 ( -10.695 10.695 -1.490) 15.198 13.108 ( 5.588 -5.588 -2.145) 8.188 13.280 ( -1.646 1.646 -0.786) 2.457 17.452 ( 4.395 -4.395 2.815) 6.823======================= Grid point 107 (68/145) =======================q-point: ( 0.56 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.367 ( 2.455 -2.455 2.313) 4.171 4.047 ( -14.177 14.177 4.934) 20.648 5.906 ( 15.031 -15.031 1.251) 21.294 6.727 ( -11.215 11.215 -20.012) 25.534 8.772 ( -12.296 12.296 -2.278) 17.538 8.852 ( -16.240 16.240 1.364) 23.008 12.928 ( 8.723 -8.723 -1.259) 12.401 13.318 ( -1.747 1.747 0.302) 2.489 17.376 ( 4.647 -4.647 1.861) 6.830======================= Grid point 108 (69/145) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.315 ( 3.244 -3.244 0.000) 4.588 4.401 ( -14.081 14.081 -0.000) 19.914 5.543 ( 17.559 -17.559 0.000) 24.832 6.885 ( -12.587 12.587 -0.000) 17.801 9.053 ( -14.312 14.312 -0.000) 20.240 9.272 ( -20.199 20.199 -0.000) 28.566 12.688 ( 11.970 -11.970 0.000) 16.929 13.356 ( -1.379 1.379 -0.000) 1.950 17.285 ( 4.540 -4.540 0.000) 6.421======================= Grid point 123 (70/145) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.397 ( 0.000 -0.000 6.443) 6.443 3.397 ( 0.000 -0.000 6.443) 6.443 6.445 ( 0.000 -0.000 10.019) 10.019 6.665 ( -0.000 0.000 -43.561) 43.561 8.267 ( 0.000 -0.000 1.345) 1.345 8.267 ( 0.000 -0.000 1.345) 1.345 13.232 ( -0.000 0.000 -1.955) 1.955 13.232 ( -0.000 0.000 -1.955) 1.955 17.564 ( 0.000 -0.000 1.931) 1.931======================= Grid point 124 (71/145) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.442 ( 0.835 -0.835 3.107) 3.324 3.531 ( -6.924 6.924 3.427) 10.375 6.317 ( -2.112 2.112 -22.147) 22.347 6.464 ( 4.516 -4.516 3.376) 7.223 8.345 ( -5.863 5.863 0.846) 8.335 8.346 ( -5.769 5.769 0.346) 8.166 13.184 ( 2.772 -2.772 -1.057) 4.061 13.232 ( -1.435 1.435 -0.853) 2.201 17.552 ( 2.459 -2.459 1.102) 3.647======================= Grid point 125 (72/145) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.429 ( 1.771 -1.771 0.000) 2.504 3.771 ( -12.148 12.148 -0.000) 17.180 6.185 ( 7.681 -7.681 0.000) 10.862 6.421 ( -4.269 4.269 -0.000) 6.037 8.520 ( -9.360 9.360 -0.000) 13.237 8.546 ( -11.456 11.456 -0.000) 16.202 13.083 ( 5.686 -5.686 0.000) 8.042 13.271 ( -2.223 2.223 -0.000) 3.144 17.484 ( 3.997 -3.997 0.000) 5.653======================= Grid point 143 (73/145) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.469 ( 0.000 -0.000 0.000) 0.000 3.469 ( 0.000 -0.000 0.000) 0.000 6.146 ( 0.000 -0.000 0.000) 0.000 6.557 ( 0.000 -0.000 0.000) 0.000 8.283 ( 0.000 -0.000 0.000) 0.000 8.283 ( 0.000 -0.000 0.000) 0.000 13.209 ( 0.000 -0.000 0.000) 0.000 13.209 ( 0.000 -0.000 0.000) 0.000 17.586 ( 0.000 -0.000 0.000) 0.000======================= Grid point 304 (74/145) =======================q-point: ( 0.19 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.410 ( 0.000 13.931 24.565) 28.240 1.549 ( 0.000 21.031 20.419) 29.313 2.775 ( 0.000 14.924 48.174) 50.432 8.353 ( -0.000 -2.715 -3.901) 4.753 8.746 ( 0.000 25.224 -0.864) 25.239 12.872 ( 0.000 -0.848 -29.337) 29.350 13.374 ( -0.000 -13.237 -0.975) 13.273 13.535 ( 0.000 1.569 1.227) 1.992 16.986 ( -0.000 -11.053 1.186) 11.116======================= Grid point 305 (75/145) =======================q-point: ( 0.25 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.881 ( -4.833 15.994 21.662) 27.357 2.010 ( -4.968 16.198 18.502) 25.087 3.482 ( -5.362 16.000 39.978) 43.394 8.353 ( -14.281 -3.810 -4.180) 15.360 9.065 ( 0.320 29.855 2.381) 29.951 12.501 ( -1.335 -0.613 -35.965) 35.995 13.185 ( -1.450 -19.541 -0.981) 19.619 13.556 ( 6.701 4.955 2.234) 8.628 16.818 ( 6.472 -13.425 1.014) 14.938======================= Grid point 306 (76/145) =======================q-point: ( 0.31 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( -2.772 15.037 15.597) 21.842 2.435 ( -5.653 10.748 19.596) 23.054 4.129 ( -8.106 14.533 30.311) 34.579 8.488 ( -25.463 -4.025 -3.831) 26.062 9.453 ( 1.207 32.146 5.643) 32.660 12.094 ( -4.352 0.960 -42.126) 42.361 12.948 ( -3.603 -26.058 -0.602) 26.313 13.533 ( 13.476 6.307 1.918) 15.002 16.594 ( 10.097 -12.321 3.177) 16.243======================= Grid point 307 (77/145) =======================q-point: ( 0.38 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.625 ( -1.916 9.498 10.589) 14.353 2.805 ( -0.025 9.121 19.950) 21.936 4.656 ( -8.791 11.205 20.371) 24.856 8.745 ( -34.255 -3.548 -2.910) 34.561 9.873 ( 2.553 32.900 7.024) 33.738 11.681 ( -7.558 3.391 -47.020) 47.744 12.668 ( -5.302 -31.931 -0.079) 32.368 13.424 ( 19.242 4.368 0.525) 19.739 16.421 ( 10.679 -7.625 7.614) 15.171======================= Grid point 308 (78/145) =======================q-point: ( 0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.820 ( -0.848 4.707 7.516) 8.909 3.078 ( 6.804 7.084 18.931) 21.327 5.030 ( -7.904 7.141 11.116) 15.395 9.104 ( -40.763 -3.213 -2.014) 40.939 10.257 ( 4.808 30.342 2.242) 30.803 11.307 ( -10.717 7.536 -46.333) 48.149 12.356 ( -6.194 -35.101 0.634) 35.649 13.223 ( 22.260 1.398 0.795) 22.318 16.357 ( 10.092 -2.498 11.356) 15.396======================= Grid point 309 (79/145) =======================q-point: ( 0.50 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.926 ( 0.823 1.760 5.051) 5.412 3.237 ( 12.270 3.890 17.696) 21.882 5.247 ( -5.767 3.323 3.421) 7.484 9.521 ( -43.585 -3.691 -2.788) 43.830 10.376 ( 4.239 16.225 -22.419) 27.997 11.154 ( -11.339 17.181 -24.938) 32.337 12.054 ( -5.571 -30.360 1.046) 30.884 13.013 ( 20.641 0.021 5.339) 21.320 16.368 ( 10.268 -0.066 12.352) 16.063======================= Grid point 310 (80/145) =======================q-point: (-0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.959 ( 2.836 0.000 2.836) 4.010 3.289 ( 15.770 -0.000 15.770) 22.302 5.316 ( -2.167 -0.000 -2.167) 3.065 9.817 ( -24.168 0.000 -24.168) 34.179 10.205 ( -17.214 0.000 -17.214) 24.344 11.229 ( -11.048 -0.000 -11.048) 15.624 11.895 ( -1.533 0.000 -1.533) 2.168 12.921 ( 13.665 0.000 13.665) 19.325 16.382 ( 11.411 0.000 11.411) 16.138======================= Grid point 322 (81/145) =======================q-point: ( 0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.966 ( 0.000 11.340 24.438) 26.941 2.017 ( 0.000 13.812 20.999) 25.134 3.825 ( -0.000 5.211 44.299) 44.604 8.264 ( -0.000 -3.073 -3.754) 4.851 8.694 ( 0.000 31.148 -3.042) 31.297 12.043 ( 0.000 0.270 -44.397) 44.398 13.345 ( -0.000 -13.135 -1.722) 13.247 13.547 ( 0.000 4.753 -0.465) 4.776 17.050 ( -0.000 -13.373 4.341) 14.060======================= Grid point 323 (82/145) =======================q-point: ( 0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.348 ( 0.739 12.163 19.250) 22.782 2.450 ( -7.566 12.634 20.742) 25.438 4.348 ( -1.677 4.890 36.197) 36.564 8.266 ( -14.733 -4.419 -3.299) 15.731 9.065 ( -0.103 38.364 -1.566) 38.396 11.524 ( -1.760 1.386 -50.544) 50.594 13.155 ( -2.516 -19.469 -1.794) 19.713 13.573 ( 6.418 7.102 -0.858) 9.611 16.908 ( 6.079 -15.100 6.470) 17.517======================= Grid point 324 (83/145) =======================q-point: ( 0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.651 ( -0.376 8.411 14.370) 16.655 2.896 ( -4.870 11.621 20.723) 24.253 4.771 ( -2.373 3.533 26.190) 26.534 8.416 ( -26.876 -5.060 -2.445) 27.458 9.498 ( 1.258 41.075 -0.961) 41.106 10.994 ( -5.080 3.850 -54.957) 55.325 12.923 ( -4.623 -25.455 -1.686) 25.927 13.532 ( 12.288 6.553 -1.626) 14.021 16.754 ( 8.823 -12.495 9.975) 18.262======================= Grid point 325 (84/145) =======================q-point: ( 0.44 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.865 ( 0.001 4.419 10.547) 11.435 3.271 ( 1.128 9.134 21.116) 23.035 5.063 ( -2.680 1.565 15.411) 15.720 8.693 ( -36.544 -5.410 -1.686) 36.981 9.887 ( 4.854 37.246 -7.681) 38.338 10.534 ( -9.963 11.003 -51.493) 53.589 12.650 ( -5.690 -30.150 -1.483) 30.718 13.412 ( 16.465 4.029 -0.746) 16.967 16.669 ( 9.092 -7.723 12.956) 17.612======================= Grid point 326 (85/145) =======================q-point: ( 0.50 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.990 ( 1.469 1.546 7.339) 7.642 3.543 ( 7.853 4.809 22.063) 23.908 5.217 ( -2.875 0.061 5.291) 6.022 9.055 ( -42.267 -6.130 -3.180) 42.827 9.829 ( -2.308 13.678 -44.177) 46.304 10.535 ( -4.444 35.803 -15.289) 39.184 12.344 ( -5.296 -31.923 -1.654) 32.402 13.265 ( 17.008 2.214 3.385) 17.483 16.655 ( 8.940 -4.213 13.766) 16.946======================= Grid point 327 (86/145) =======================q-point: ( 0.56 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.037 ( 3.370 -0.122 4.645) 5.740 3.690 ( 13.837 -1.317 21.924) 25.959 5.260 ( -2.418 -0.245 -2.224) 3.294 9.239 ( -16.485 2.373 -35.567) 39.274 9.671 ( -36.867 -0.044 -17.810) 40.944 10.850 ( 0.371 35.662 -7.975) 36.545 12.022 ( -2.693 -27.498 -3.566) 27.859 13.190 ( 12.696 2.229 9.525) 16.028 16.663 ( 9.614 -3.170 12.746) 16.276======================= Grid point 328 (87/145) =======================q-point: (-0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.020 ( 5.268 -1.300 2.479) 5.965 3.687 ( 17.927 -7.994 18.465) 26.949 5.224 ( 0.427 -0.348 -5.607) 5.634 8.904 ( -5.147 7.057 -45.606) 46.435 10.044 ( -49.765 -7.094 -4.580) 50.477 11.077 ( 0.645 10.630 -2.801) 11.012 11.768 ( 0.812 -1.239 -8.345) 8.476 13.251 ( 5.696 3.171 13.984) 15.429 16.645 ( 10.943 -3.198 11.025) 15.860======================= Grid point 329 (88/145) =======================q-point: (-0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.946 ( 7.140 -2.915 0.878) 7.762 3.523 ( 19.939 -13.311 11.667) 26.662 5.109 ( 6.753 -2.170 -5.638) 9.061 8.550 ( -3.998 6.839 -39.336) 40.126 10.450 ( -39.570 -12.013 1.047) 41.366 10.952 ( -7.856 -21.594 -5.381) 23.600 11.881 ( 0.719 34.434 -8.271) 35.421 13.424 ( -0.051 3.045 14.692) 15.005 16.600 ( 11.719 -1.887 9.301) 15.080======================= Grid point 330 (89/145) =======================q-point: (-0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.811 ( 9.279 -5.589 -0.041) 10.832 3.211 ( 20.981 -16.578 4.106) 27.053 4.884 ( 15.492 -5.968 -4.450) 17.188 8.282 ( -3.947 6.405 -28.818) 29.784 10.372 ( 5.447 -34.154 4.666) 34.899 11.080 ( -48.924 -3.380 -8.503) 49.773 12.220 ( -0.833 36.280 -4.844) 36.612 13.614 ( -2.253 0.211 11.961) 12.173 16.569 ( 10.339 2.580 7.544) 13.056======================= Grid point 331 (90/145) =======================q-point: (-0.19 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.608 ( 12.010 -9.370 0.057) 15.233 2.787 ( 21.818 -18.101 -1.203) 28.374 4.524 ( 24.836 -10.356 -2.820) 27.056 8.147 ( -4.230 5.874 -15.333) 16.956 9.927 ( 7.387 -35.436 1.523) 36.230 11.548 ( -47.321 -0.103 -3.474) 47.449 12.578 ( -1.715 31.344 -2.167) 31.466 13.717 ( -0.803 -4.269 6.614) 7.912 16.609 ( 6.530 9.088 4.860) 12.200======================= Grid point 332 (91/145) =======================q-point: (-0.12 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.311 ( 22.730 -18.539 0.000) 29.331 2.335 ( 14.862 -13.001 0.000) 19.745 4.040 ( 33.396 -13.958 -0.000) 36.195 8.170 ( -4.356 5.030 -0.000) 6.655 9.472 ( 5.205 -33.813 0.000) 34.211 12.040 ( -42.191 0.996 0.000) 42.203 12.906 ( -1.786 25.459 -0.000) 25.522 13.685 ( 1.611 -6.558 0.000) 6.753 16.719 ( 2.747 13.461 -0.000) 13.738======================= Grid point 339 (92/145) =======================q-point: ( 0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.478 ( 0.000 7.993 19.647) 21.211 2.493 ( 0.000 10.332 22.184) 24.472 4.741 ( -0.000 -0.966 36.879) 36.892 8.195 ( -0.000 -3.516 -2.238) 4.168 8.630 ( 0.000 32.413 -2.405) 32.502 10.889 ( 0.000 1.531 -57.796) 57.817 13.296 ( -0.000 -12.737 -2.621) 13.004 13.512 ( 0.000 6.112 -2.508) 6.606 17.170 ( -0.000 -11.725 6.042) 13.190======================= Grid point 340 (93/145) =======================q-point: ( 0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.747 ( 1.314 6.545 16.383) 17.690 2.913 ( -6.392 12.852 19.762) 24.425 5.085 ( 1.297 -3.024 29.061) 29.246 8.212 ( -15.254 -5.193 -1.449) 16.179 9.018 ( 0.717 40.594 -2.351) 40.669 10.253 ( -2.404 3.545 -61.717) 61.865 13.104 ( -2.764 -18.785 -2.670) 19.174 13.527 ( 5.860 7.512 -2.825) 9.937 17.081 ( 4.762 -12.391 8.279) 15.645======================= Grid point 341 (94/145) =======================q-point: ( 0.44 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.956 ( 1.112 3.827 12.477) 13.097 3.345 ( -5.246 13.052 18.918) 23.575 5.289 ( 2.967 -5.338 19.633) 20.560 8.380 ( -28.083 -6.496 -0.855) 28.837 9.402 ( 4.755 35.516 -14.244) 38.560 9.697 ( -7.999 15.002 -52.032) 54.739 12.875 ( -4.563 -24.235 -2.543) 24.792 13.487 ( 10.751 7.014 -1.881) 12.974 16.994 ( 6.540 -9.940 10.433) 15.824======================= Grid point 342 (95/145) =======================q-point: ( 0.50 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.086 ( 2.254 1.446 8.790) 9.189 3.737 ( -1.314 10.741 19.970) 22.713 5.340 ( 3.900 -7.164 9.241) 12.326 8.655 ( -35.653 -7.306 -3.116) 36.527 9.073 ( -8.147 9.213 -55.173) 56.527 9.928 ( 1.430 44.901 -8.197) 45.665 12.604 ( -4.828 -28.334 -2.520) 28.852 13.415 ( 13.360 5.989 1.169) 14.688 16.949 ( 6.571 -6.805 11.163) 14.633======================= Grid point 343 (96/145) =======================q-point: ( 0.56 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.138 ( 3.993 -0.074 5.634) 6.906 4.047 ( 5.145 4.766 22.149) 23.233 5.266 ( 2.828 -6.370 -0.834) 7.019 8.577 ( -7.335 8.823 -48.023) 49.375 9.081 ( -46.809 -7.334 -7.475) 47.966 10.325 ( 4.168 45.908 -6.335) 46.530 12.287 ( -3.093 -30.381 -3.125) 30.697 13.368 ( 12.329 5.717 5.238) 14.565 16.933 ( 6.584 -5.011 10.353) 13.253======================= Grid point 344 (97/145) =======================q-point: (-0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.127 ( 5.645 -0.964 3.181) 6.551 4.186 ( 13.780 -6.397 21.210) 26.089 5.156 ( 0.187 -0.966 -6.647) 6.719 8.245 ( -6.513 10.026 -42.365) 44.020 9.479 ( -52.256 -8.619 -6.145) 53.317 10.730 ( 4.141 43.459 -2.668) 43.737 11.921 ( 0.158 -29.497 -4.717) 29.872 13.395 ( 7.944 6.284 7.937) 12.868 16.908 ( 7.545 -4.695 8.630) 12.387======================= Grid point 345 (98/145) =======================q-point: (-0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.065 ( 7.020 -1.819 1.449) 7.395 4.055 ( 19.129 -16.704 12.639) 28.367 5.099 ( 2.200 2.923 -4.464) 5.772 8.008 ( -5.564 9.210 -30.849) 32.672 9.922 ( -53.752 -6.672 -5.467) 54.439 11.107 ( 3.587 20.732 4.954) 21.615 11.559 ( 2.177 -9.997 -9.653) 14.066 13.503 ( 2.296 6.677 7.896) 10.592 16.846 ( 9.255 -4.438 6.399) 12.096======================= Grid point 346 (99/145) =======================q-point: (-0.25 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.961 ( 8.364 -3.205 0.398) 8.966 3.707 ( 20.557 -20.591 4.095) 29.383 5.026 ( 9.454 0.135 -1.607) 9.590 7.895 ( -4.763 8.015 -16.212) 18.702 10.418 ( -52.531 -3.921 -2.093) 52.719 10.922 ( 6.629 -33.475 0.969) 34.139 11.731 ( -0.971 39.713 -4.082) 39.934 13.649 ( -2.099 5.212 5.125) 7.605 16.751 ( 10.475 -2.242 3.628) 11.310======================= Grid point 347 (100/145) =======================q-point: (-0.19 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.812 ( 10.016 -5.458 0.000) 11.407 3.253 ( 21.352 -21.012 0.000) 29.957 4.837 ( 17.572 -5.126 -0.000) 18.304 7.938 ( -4.395 6.904 -0.000) 8.184 10.432 ( 8.389 -36.243 0.000) 37.201 10.975 ( -51.185 -0.831 0.000) 51.192 12.163 ( -1.901 36.503 -0.000) 36.552 13.750 ( -3.128 0.888 0.000) 3.251 16.659 ( 9.602 2.952 -0.000) 10.045======================= Grid point 356 (101/145) =======================q-point: ( 0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.886 ( 0.000 4.075 16.420) 16.918 2.950 ( 0.000 10.146 18.225) 20.859 5.472 ( -0.000 -5.531 28.039) 28.579 8.167 ( -0.000 -4.022 -0.203) 4.027 8.591 ( 0.000 31.423 -1.012) 31.439 9.481 ( 0.000 3.132 -66.276) 66.350 13.229 ( -0.000 -12.277 -3.186) 12.684 13.445 ( 0.000 6.394 -3.261) 7.177 17.308 ( -0.000 -8.739 5.922) 10.557======================= Grid point 357 (102/145) =======================q-point: ( 0.44 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.078 ( 1.771 2.976 12.877) 13.334 3.318 ( -5.998 13.587 15.978) 21.815 5.646 ( 3.765 -8.925 20.797) 22.942 8.200 ( -15.493 -6.086 0.263) 16.647 8.792 ( -1.206 6.933 -62.341) 62.737 8.981 ( -0.145 38.467 -5.137) 38.809 13.040 ( -2.652 -18.033 -2.964) 18.466 13.464 ( 5.242 8.192 -2.516) 10.045 17.256 ( 3.301 -9.154 6.964) 11.966======================= Grid point 358 (103/145) =======================q-point: ( 0.50 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.201 ( 2.858 1.362 9.126) 9.659 3.731 ( -7.273 15.001 15.085) 22.483 5.649 ( 7.738 -12.269 12.431) 19.103 8.220 ( -5.313 9.244 -58.102) 59.072 8.375 ( -29.366 -8.116 -1.511) 30.504 9.387 ( 3.266 43.637 -3.914) 43.934 12.815 ( -3.957 -23.144 -2.653) 23.629 13.460 ( 9.142 8.919 -0.425) 12.780 17.197 ( 4.305 -7.797 7.402) 11.581======================= Grid point 359 (104/145) =======================q-point: ( 0.56 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.251 ( 4.446 0.093 5.711) 7.239 4.145 ( -5.925 13.984 15.650) 21.808 5.482 ( 10.461 -14.657 3.622) 18.368 7.815 ( -8.619 12.036 -48.521) 50.729 8.643 ( -39.128 -10.021 -2.165) 40.448 9.798 ( 4.933 45.988 -3.958) 46.421 12.545 ( -3.348 -27.162 -2.501) 27.481 13.457 ( 10.794 8.962 2.176) 14.197 17.152 ( 4.172 -6.188 6.769) 10.075======================= Grid point 360 (105/145) =======================q-point: (-0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.237 ( 5.931 -0.672 3.016) 6.687 4.503 ( -0.437 8.120 17.307) 19.122 5.194 ( 9.692 -13.049 -4.961) 16.995 7.592 ( -9.285 12.864 -34.290) 37.782 8.973 ( -45.926 -10.418 -3.742) 47.241 10.232 ( 4.304 46.974 -2.144) 47.220 12.221 ( -0.998 -30.030 -2.451) 30.146 13.474 ( 9.668 8.824 3.641) 13.586 17.109 ( 4.410 -5.352 5.232) 8.687======================= Grid point 362 (106/145) =======================q-point: (-0.31 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.176 ( 6.966 -1.200 1.130) 7.159 4.586 ( 16.120 -15.894 12.435) 25.828 4.992 ( -0.825 5.753 -6.602) 8.796 7.537 ( -7.988 11.883 -17.631) 22.712 9.366 ( -50.361 -8.501 -3.081) 51.166 10.710 ( 2.013 46.194 0.093) 46.238 11.837 ( 2.292 -32.167 -2.216) 32.324 13.521 ( 6.056 8.708 2.961) 11.013 17.040 ( 5.923 -5.228 2.975) 8.442======================= Grid point 363 (107/145) =======================q-point: (-0.25 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.082 ( 7.664 -1.908 -0.000) 7.897 4.202 ( 19.692 -21.987 0.000) 29.516 5.050 ( 2.876 6.214 -0.000) 6.847 7.641 ( -6.127 9.946 -0.000) 11.682 9.852 ( -53.007 -5.452 0.000) 53.286 11.217 ( -0.120 44.550 -0.000) 44.550 11.400 ( 5.527 -34.534 0.000) 34.973 13.593 ( 1.354 7.945 -0.000) 8.059 16.920 ( 8.426 -4.700 0.000) 9.648======================= Grid point 374 (108/145) =======================q-point: ( 0.44 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.205 ( -0.000 1.797 11.729) 11.866 3.303 ( 0.000 10.511 12.958) 16.685 5.998 ( -0.000 -8.820 18.725) 20.698 7.989 ( 0.000 5.001 -64.067) 64.262 8.181 ( -0.000 -4.507 1.197) 4.663 8.581 ( 0.000 29.121 0.024) 29.121 13.158 ( -0.000 -11.846 -2.994) 12.219 13.375 ( 0.000 7.033 -2.742) 7.549 17.426 ( -0.000 -6.371 4.468) 7.782======================= Grid point 375 (109/145) =======================q-point: ( 0.50 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.317 ( 2.673 1.197 8.215) 8.721 3.621 ( -6.717 14.709 10.738) 19.410 6.018 ( 5.925 -13.013 12.209) 18.802 7.412 ( -4.272 8.614 -54.755) 55.593 8.216 ( -14.947 -6.878 0.911) 16.479 8.937 ( 2.257 36.773 -1.234) 36.863 12.978 ( -2.407 -17.410 -2.386) 17.736 13.420 ( 4.561 9.717 -1.353) 10.819 17.384 ( 2.226 -7.146 4.322) 8.643======================= Grid point 376 (110/145) =======================q-point: ( 0.56 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.359 ( 4.404 0.336 4.784) 6.511 4.008 ( -9.657 17.115 9.101) 21.656 5.846 ( 11.636 -16.612 5.060) 20.903 7.076 ( -9.194 12.086 -38.867) 41.728 8.368 ( -27.042 -9.224 -0.208) 28.573 9.323 ( 4.135 41.575 -1.821) 41.820 12.763 ( -3.175 -22.415 -1.752) 22.707 13.462 ( 7.812 11.037 0.315) 13.525 17.321 ( 2.794 -6.762 3.628) 8.166======================= Grid point 377 (111/145) =======================q-point: ( 0.62 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.338 ( 5.810 -0.337 1.971) 6.144 4.405 ( -9.851 17.263 6.489) 20.909 5.521 ( 15.016 -19.052 0.363) 24.261 7.011 ( -11.396 13.853 -19.792) 26.712 8.604 ( -36.244 -10.748 -1.083) 37.820 9.744 ( 4.301 44.856 -1.058) 45.074 12.503 ( -2.222 -26.617 -1.060) 26.731 13.496 ( 9.415 10.889 1.031) 14.432 17.252 ( 2.759 -5.970 2.200) 6.935======================= Grid point 378 (112/145) =======================q-point: (-0.31 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.271 ( 6.658 -0.789 -0.000) 6.704 4.734 ( -7.738 15.361 -0.000) 17.201 5.108 ( 17.329 -21.041 0.000) 27.258 7.183 ( -10.613 13.811 -0.000) 17.418 8.926 ( -43.881 -10.435 0.000) 45.104 10.212 ( 3.081 46.618 -0.000) 46.720 12.191 ( -0.127 -30.031 0.000) 30.031 13.516 ( 8.861 9.958 -0.000) 13.330 17.167 ( 3.550 -5.448 0.000) 6.502======================= Grid point 391 (113/145) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.406 ( -0.000 0.749 6.089) 6.135 3.527 ( 0.000 11.275 6.882) 13.210 6.314 ( -0.000 -10.804 9.354) 14.291 6.743 ( 0.000 6.767 -42.853) 43.384 8.211 ( -0.000 -4.924 1.203) 5.069 8.586 ( 0.000 26.729 0.292) 26.731 13.102 ( -0.000 -11.532 -1.846) 11.678 13.326 ( 0.000 8.032 -1.516) 8.173 17.504 ( -0.000 -5.130 2.354) 5.644======================= Grid point 392 (114/145) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.442 ( 3.400 0.552 2.819) 4.451 3.791 ( -7.584 15.898 4.057) 18.075 6.185 ( 9.034 -14.065 2.136) 16.853 6.513 ( -7.284 9.495 -20.869) 24.057 8.232 ( -14.106 -7.359 0.443) 15.917 8.919 ( 2.386 34.647 -0.386) 34.731 12.939 ( -2.180 -17.051 -0.926) 17.215 13.401 ( 4.052 11.000 -0.384) 11.729 17.449 ( 1.693 -6.339 1.437) 6.716======================= Grid point 393 (115/145) =======================q-point: (-0.38 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.413 ( 5.030 0.090 -0.000) 5.030 4.116 ( -10.697 18.191 -0.000) 21.103 5.892 ( 13.228 -17.036 0.000) 21.569 6.622 ( -10.653 12.166 -0.000) 16.171 8.365 ( -25.877 -9.518 0.000) 27.572 9.303 ( 3.867 40.544 -0.000) 40.728 12.742 ( -2.810 -22.158 0.000) 22.336 13.466 ( 7.287 11.915 -0.000) 13.966 17.362 ( 2.273 -6.491 0.000) 6.878======================= Grid point 410 (116/145) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.475 ( 0.000 0.471 0.000) 0.471 3.606 ( 0.000 11.816 0.000) 11.816 6.232 ( 0.000 7.477 0.000) 7.477 6.419 ( -0.000 -11.463 0.000) 11.463 8.226 ( -0.000 -5.078 0.000) 5.078 8.590 ( 0.000 25.704 0.000) 25.704 13.080 ( -0.000 -11.415 0.000) 11.415 13.309 ( 0.000 8.521 0.000) 8.521 17.530 ( -0.000 -4.775 0.000) 4.775======================= Grid point 608 (117/145) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.666 ( 0.000 7.759 14.542) 16.483 2.814 ( 0.000 17.539 21.640) 27.856 4.750 ( -0.000 2.188 29.122) 29.204 8.086 ( -0.000 -5.951 -2.986) 6.658 9.520 ( 0.000 42.998 -0.179) 42.999 10.933 ( 0.000 2.232 -55.647) 55.692 12.866 ( -0.000 -25.430 -1.994) 25.508 13.673 ( 0.000 6.778 -2.275) 7.150 16.861 ( -0.000 -13.561 8.858) 16.198======================= Grid point 609 (118/145) =======================q-point: ( 0.44 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.878 ( 0.721 4.624 11.960) 12.842 3.265 ( -0.950 18.156 20.396) 27.323 5.037 ( -0.058 -1.163 20.356) 20.390 8.069 ( -15.742 -7.272 -2.642) 17.541 9.993 ( 3.490 42.496 -2.248) 42.698 10.353 ( -5.184 5.961 -56.509) 57.059 12.543 ( -2.820 -31.012 -1.675) 31.185 13.670 ( 5.911 3.658 -2.472) 7.378 16.823 ( 3.859 -8.595 11.043) 14.516======================= Grid point 610 (119/145) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.025 ( 1.434 2.190 9.542) 9.894 3.677 ( 3.521 16.252 20.164) 26.136 5.181 ( -0.173 -4.231 10.676) 11.485 8.208 ( -29.534 -8.486 -2.704) 30.848 9.758 ( -3.403 8.015 -56.900) 57.563 10.500 ( 0.245 41.961 -3.573) 42.114 12.201 ( -5.678 -35.091 -1.079) 35.564 13.584 ( 10.182 0.509 0.225) 10.197 16.829 ( 5.860 -3.550 11.503) 13.389======================= Grid point 611 (120/145) =======================q-point: ( 0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.111 ( 2.959 0.731 7.251) 7.866 3.983 ( 11.007 10.709 20.634) 25.722 5.204 ( -1.844 -4.618 1.585) 5.219 8.465 ( -39.356 -9.313 -3.698) 40.611 9.278 ( -7.547 9.126 -55.586) 56.833 10.895 ( 3.051 36.496 -3.023) 36.748 11.874 ( -8.251 -33.228 -1.475) 34.269 13.484 ( 11.685 -0.594 5.129) 12.775 16.858 ( 7.190 -0.811 10.334) 12.615======================= Grid point 612 (121/145) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1034Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.139 ( 5.010 0.000 5.010) 7.085 4.103 ( 18.365 -0.000 18.365) 25.972 5.190 ( -3.126 0.000 -3.126) 4.421 8.712 ( -22.297 0.000 -22.297) 31.533 8.962 ( -32.918 0.000 -32.918) 46.553 11.102 ( 1.622 -0.000 1.622) 2.294 11.688 ( -6.744 0.000 -6.744) 9.537 13.442 ( 9.753 0.000 9.753) 13.793 16.872 ( 8.654 0.000 8.654) 12.238======================= Grid point 626 (122/145) =======================q-point: ( 0.44 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.981 ( 0.000 3.741 13.186) 13.707 3.268 ( 0.000 17.512 18.464) 25.448 5.330 ( -0.000 -6.563 22.284) 23.231 8.040 ( -0.000 -7.122 -1.085) 7.204 9.487 ( 0.000 45.183 -2.390) 45.246 9.578 ( 0.000 5.366 -63.678) 63.904 12.816 ( -0.000 -24.506 -2.453) 24.628 13.612 ( 0.000 7.134 -2.570) 7.583 17.072 ( -0.000 -10.703 9.107) 14.053======================= Grid point 627 (123/145) =======================q-point: ( 0.50 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.136 ( 1.614 1.820 10.634) 10.908 3.690 ( -1.948 18.954 17.085) 25.592 5.427 ( 2.802 -10.242 14.289) 17.803 8.027 ( -15.995 -9.132 -1.270) 18.462 8.959 ( -2.597 8.370 -61.587) 62.208 9.964 ( 1.077 46.017 -3.844) 46.190 12.502 ( -2.857 -29.690 -1.944) 29.890 13.635 ( 5.240 5.685 -0.375) 7.740 17.056 ( 2.592 -7.362 9.012) 11.922======================= Grid point 628 (124/145) =======================q-point: ( 0.56 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.226 ( 3.383 0.698 8.009) 8.723 4.102 ( 0.193 17.477 17.312) 24.601 5.361 ( 4.968 -12.920 5.453) 14.877 8.154 ( -30.414 -11.161 -2.784) 32.517 8.457 ( -5.393 11.402 -55.038) 56.465 10.406 ( 2.751 45.125 -4.722) 45.454 12.171 ( -5.159 -33.664 -1.551) 34.092 13.626 ( 8.862 4.567 3.077) 10.434 17.050 ( 3.656 -4.428 7.803) 9.688======================= Grid point 629 (125/145) =======================q-point: ( 0.62 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.257 ( 5.470 0.238 5.399) 7.689 4.432 ( 7.244 9.489 18.777) 22.251 5.184 ( 3.021 -9.778 -3.129) 10.702 8.100 ( -7.581 12.927 -45.733) 48.126 8.390 ( -40.830 -12.206 -3.616) 42.768 10.815 ( 3.361 41.931 -3.379) 42.201 11.828 ( -6.284 -34.866 -2.260) 35.500 13.618 ( 9.910 4.193 5.855) 12.251 17.044 ( 4.440 -2.770 6.125) 8.056======================= Grid point 630 (126/145) =======================q-point: (-0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.232 ( 7.445 0.007 3.054) 8.047 4.466 ( 17.103 -12.406 12.462) 24.530 5.112 ( -0.904 6.986 -2.850) 7.599 7.883 ( -6.067 12.757 -32.313) 35.266 8.721 ( -50.252 -11.749 -4.466) 51.801 11.162 ( 1.809 15.924 3.695) 16.447 11.516 ( -4.960 -13.117 -7.692) 15.995 13.633 ( 7.935 4.027 6.404) 10.963 17.021 ( 5.929 -1.773 4.447) 7.621======================= Grid point 631 (127/145) =======================q-point: (-0.25 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.160 ( 9.064 -0.566 1.218) 9.163 4.145 ( 18.145 -20.921 3.263) 27.885 5.195 ( 5.556 10.224 0.631) 11.653 7.798 ( -4.172 11.097 -16.722) 20.498 9.161 ( -56.607 -9.348 -2.838) 57.444 10.962 ( -2.334 -40.871 2.146) 40.994 11.720 ( -0.403 38.757 -4.216) 38.987 13.670 ( 3.728 3.061 4.332) 6.484 16.970 ( 8.226 -0.044 2.593) 8.625======================= Grid point 632 (128/145) =======================q-point: (-0.19 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.044 ( 10.440 -1.937 -0.000) 10.618 3.710 ( 18.987 -21.292 0.000) 28.528 5.187 ( 13.327 6.157 -0.000) 14.681 7.856 ( -2.983 9.059 -0.000) 9.537 9.713 ( -59.461 -6.378 0.000) 59.802 10.508 ( -0.787 -43.841 0.000) 43.848 12.133 ( -1.149 36.034 -0.000) 36.052 13.700 ( -0.530 0.375 -0.000) 0.649 16.898 ( 10.372 3.565 -0.000) 10.967======================= Grid point 643 (129/145) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.246 ( -0.000 1.585 10.145) 10.268 3.633 ( 0.000 18.257 13.814) 22.894 5.748 ( -0.000 -12.943 14.800) 19.661 8.020 ( -0.000 -8.259 -6.789) 10.691 8.162 ( 0.000 8.725 -54.130) 54.829 9.426 ( 0.000 43.440 -2.843) 43.533 12.760 ( -0.000 -23.505 -2.354) 23.623 13.570 ( 0.000 9.175 -1.067) 9.236 17.248 ( -0.000 -8.519 6.335) 10.616======================= Grid point 644 (130/145) =======================q-point: ( 0.56 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.342 ( 2.805 0.807 7.422) 7.976 4.022 ( -3.729 20.443 12.265) 24.130 5.679 ( 5.566 -16.802 8.114) 19.472 7.633 ( -6.714 9.523 -50.318) 51.650 8.033 ( -13.046 -8.106 -1.481) 15.430 9.875 ( 1.768 44.694 -3.693) 44.881 12.460 ( -2.556 -28.486 -1.642) 28.648 13.647 ( 4.765 9.257 1.129) 10.472 17.216 ( 1.441 -6.979 5.146) 8.790======================= Grid point 645 (131/145) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.371 ( 5.300 0.550 4.583) 7.028 4.433 ( -4.154 20.090 11.364) 23.452 5.436 ( 10.128 -19.472 1.556) 22.004 7.368 ( -10.823 13.171 -36.876) 40.625 8.130 ( -25.903 -11.410 -1.166) 28.329 10.313 ( 2.609 44.870 -3.122) 45.054 12.138 ( -4.147 -32.765 -1.160) 33.047 13.696 ( 8.176 8.567 2.671) 12.140 17.177 ( 1.810 -5.308 3.601) 6.665======================= Grid point 646 (132/145) =======================q-point: (-0.31 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.342 ( 7.250 0.477 2.006) 7.538 4.789 ( 0.561 13.228 11.510) 17.543 5.081 ( 10.128 -16.327 -5.208) 19.907 7.335 ( -10.919 14.570 -19.056) 26.356 8.333 ( -37.764 -12.995 -1.413) 39.963 10.762 ( 2.113 44.237 -1.213) 44.304 11.788 ( -4.503 -36.259 -1.026) 36.552 13.716 ( 9.273 7.295 2.402) 12.040 17.134 ( 2.562 -3.843 1.943) 5.011======================= Grid point 647 (133/145) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.268 ( 8.461 0.220 -0.000) 8.464 4.609 ( 16.346 -22.954 0.000) 28.179 5.085 ( 0.323 15.683 -0.000) 15.686 7.496 ( -7.592 13.704 -0.000) 15.667 8.669 ( -48.921 -12.090 0.000) 50.393 11.232 ( 0.911 42.991 -0.000) 43.001 11.400 ( -3.776 -39.650 0.000) 39.830 13.707 ( 7.513 5.558 -0.000) 9.345 17.070 ( 4.766 -2.332 -0.000) 5.306======================= Grid point 660 (134/145) =======================q-point: ( 0.56 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.425 ( 0.000 0.800 5.548) 5.605 3.881 ( -0.000 19.567 8.033) 21.151 5.996 ( -0.000 -16.928 7.350) 18.454 6.953 ( 0.000 11.253 -40.898) 42.418 8.054 ( 0.000 -8.729 0.645) 8.753 9.370 ( 0.000 40.902 -1.876) 40.945 12.716 ( 0.000 -22.745 -1.466) 22.792 13.559 ( -0.000 11.618 -0.107) 11.618 17.353 ( -0.000 -7.624 3.058) 8.214======================= Grid point 661 (135/145) =======================q-point: ( 0.62 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.458 ( 3.708 0.687 2.674) 4.623 4.224 ( -5.064 22.028 5.053) 23.161 5.795 ( 7.933 -20.065 2.369) 21.706 6.780 ( -7.455 13.206 -21.272) 26.125 8.027 ( -13.441 -10.515 0.019) 17.065 9.814 ( 1.662 43.253 -1.465) 43.310 12.433 ( -2.239 -27.779 -0.651) 27.877 13.671 ( 4.511 11.762 0.662) 12.615 17.290 ( 0.771 -7.088 1.606) 7.308======================= Grid point 662 (136/145) =======================q-point: (-0.31 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.423 ( 6.110 0.674 -0.000) 6.147 4.570 ( -6.193 21.816 -0.000) 22.678 5.449 ( 12.549 -21.930 0.000) 25.267 6.928 ( -11.754 14.291 -0.000) 18.504 8.116 ( -25.353 -12.178 0.000) 28.126 10.277 ( 2.218 44.543 -0.000) 44.599 12.125 ( -3.653 -32.447 0.000) 32.652 13.729 ( 7.975 10.110 -0.000) 12.876 17.217 ( 1.099 -5.690 0.000) 5.795======================= Grid point 679 (137/145) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 589Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.488 ( 0.000 0.649 0.000) 0.649 3.976 ( 0.000 20.445 0.000) 20.445 6.079 ( -0.000 -18.294 0.000) 18.294 6.464 ( 0.000 12.529 0.000) 12.529 8.062 ( -0.000 -9.197 0.000) 9.197 9.348 ( 0.000 39.800 0.000) 39.800 12.699 ( -0.000 -22.459 0.000) 22.459 13.559 ( 0.000 12.666 0.000) 12.666 17.387 ( -0.000 -7.437 0.000) 7.437======================= Grid point 913 (138/145) =======================q-point: ( 0.56 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.268 ( 0.000 0.376 9.189) 9.197 4.095 ( -0.000 22.285 15.044) 26.888 5.431 ( -0.000 -14.961 8.394) 17.155 7.787 ( 0.000 -11.948 -4.927) 12.924 8.398 ( 0.000 11.659 -53.646) 54.898 10.439 ( 0.000 45.068 -4.485) 45.290 12.107 ( 0.000 -34.367 -1.081) 34.384 13.729 ( -0.000 3.711 2.653) 4.561 17.092 ( -0.000 -4.402 6.624) 7.953======================= Grid point 914 (139/145) =======================q-point: ( 0.62 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.350 ( 2.369 -0.084 7.348) 7.721 4.511 ( 0.799 22.224 14.098) 26.330 5.279 ( 3.736 -18.265 2.070) 18.758 7.635 ( -17.573 -10.579 -17.235) 26.791 8.049 ( -2.518 10.712 -32.717) 34.519 10.873 ( 1.522 42.722 -4.480) 42.983 11.710 ( -3.149 -37.627 -0.457) 37.761 13.782 ( 3.974 1.812 5.314) 6.879 17.108 ( 1.372 -1.949 4.165) 4.799======================= Grid point 915 (140/145) =======================q-point: (-0.31 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.378 ( 4.971 0.000 4.971) 7.030 4.798 ( 11.425 -0.000 11.425) 16.158 5.078 ( -1.362 0.000 -1.362) 1.926 7.573 ( -25.892 0.000 -25.892) 36.617 7.945 ( -11.311 0.000 -11.311) 15.996 11.203 ( 2.118 0.000 2.118) 2.995 11.389 ( -5.550 0.000 -5.550) 7.849 13.800 ( 5.911 -0.000 5.911) 8.359 17.113 ( 2.452 0.000 2.452) 3.467======================= Grid point 931 (141/145) =======================q-point: ( 0.62 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.438 ( 0.000 0.274 5.484) 5.491 4.376 ( -0.000 23.824 9.557) 25.669 5.568 ( -0.000 -20.835 3.918) 21.200 7.202 ( 0.000 8.913 -36.187) 37.269 7.854 ( 0.000 -7.265 -2.515) 7.688 10.343 ( 0.000 44.143 -3.420) 44.275 12.087 ( 0.000 -32.998 -0.694) 33.006 13.793 ( -0.000 7.918 2.504) 8.305 17.197 ( -0.000 -5.444 2.860) 6.150======================= Grid point 932 (142/145) =======================q-point: ( 0.69 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.469 ( 3.313 0.285 2.868) 4.391 4.752 ( -1.669 24.285 6.341) 25.154 5.301 ( 6.639 -23.400 0.290) 24.325 7.049 ( -10.831 8.605 -18.858) 23.387 7.803 ( -9.838 -7.487 -1.985) 12.522 10.796 ( 0.815 42.874 -1.933) 42.926 11.702 ( -2.272 -36.868 -0.199) 36.938 13.873 ( 3.899 5.164 2.294) 6.865 17.166 ( 0.551 -3.236 1.153) 3.479======================= Grid point 933 (143/145) =======================q-point: (-0.25 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.436 ( 5.886 0.379 -0.000) 5.898 4.924 ( 11.148 -24.380 0.000) 26.807 5.075 ( -0.810 22.638 -0.000) 22.653 7.211 ( -18.777 8.786 0.000) 20.731 7.861 ( -18.821 -8.525 0.000) 20.662 11.249 ( 0.561 41.002 -0.000) 41.006 11.302 ( -3.839 -40.293 0.000) 40.475 13.870 ( 5.853 1.623 -0.000) 6.074 17.139 ( 1.615 -0.642 -0.000) 1.738======================= Grid point 948 (144/145) =======================q-point: (-0.31 -0.50 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.501 ( 0.000 0.448 0.000) 0.448 4.493 ( 0.000 24.830 0.000) 24.830 5.612 ( -0.000 -22.947 0.000) 22.947 6.757 ( 0.000 12.336 0.000) 12.336 7.835 ( -0.000 -10.022 0.000) 10.022 10.302 ( 0.000 43.632 0.000) 43.632 12.078 ( -0.000 -32.478 0.000) 32.478 13.824 ( 0.000 9.576 0.000) 9.576 17.228 ( -0.000 -5.925 0.000) 5.925======================= Grid point 1216 (145/145) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 Number of triplets: 299Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.507 ( -0.000 -0.000 0.000) 0.000 5.064 ( -0.000 -25.396 0.000) 25.396 5.064 ( 0.000 25.396 -0.000) 25.396 6.925 ( -0.000 -0.000 0.000) 0.000 7.695 ( 0.000 0.000 0.000) 0.000 11.255 ( -0.000 -40.232 0.000) 40.232 11.255 ( 0.000 40.232 0.000) 40.232 13.939 ( -0.000 -0.000 0.000) 0.000 17.155 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/36864 10.0 36229.642 36229.642 36229.642 -0.000 -0.000 0.000 3/36864 20.0 5757.582 5757.582 5757.582 -0.000 -0.000 0.000 3/36864 30.0 1411.279 1411.279 1411.279 -0.000 -0.000 0.000 3/36864 40.0 616.854 616.854 616.854 -0.000 -0.000 0.000 3/36864 50.0 348.581 348.581 348.581 -0.000 -0.000 0.000 3/36864 60.0 223.855 223.855 223.855 -0.000 -0.000 0.000 3/36864 70.0 156.572 156.572 156.572 -0.000 -0.000 0.000 3/36864 80.0 116.855 116.855 116.855 -0.000 -0.000 0.000 3/36864 90.0 91.725 91.725 91.725 -0.000 -0.000 0.000 3/36864 100.0 74.880 74.880 74.880 -0.000 -0.000 0.000 3/36864 110.0 63.030 63.030 63.030 -0.000 -0.000 0.000 3/36864 120.0 54.347 54.347 54.347 -0.000 -0.000 0.000 3/36864 130.0 47.761 47.761 47.761 -0.000 -0.000 0.000 3/36864 140.0 42.619 42.619 42.619 -0.000 -0.000 0.000 3/36864 150.0 38.505 38.505 38.505 -0.000 -0.000 0.000 3/36864 160.0 35.143 35.143 35.143 -0.000 -0.000 0.000 3/36864 170.0 32.346 32.346 32.346 -0.000 -0.000 0.000 3/36864 180.0 29.982 29.982 29.982 -0.000 -0.000 0.000 3/36864 190.0 27.958 27.958 27.958 -0.000 -0.000 0.000 3/36864 200.0 26.205 26.205 26.205 -0.000 -0.000 0.000 3/36864 210.0 24.671 24.671 24.671 -0.000 -0.000 0.000 3/36864 220.0 23.316 23.316 23.316 -0.000 -0.000 0.000 3/36864 230.0 22.110 22.110 22.110 -0.000 -0.000 0.000 3/36864 240.0 21.029 21.029 21.029 -0.000 -0.000 0.000 3/36864 250.0 20.055 20.055 20.055 -0.000 -0.000 0.000 3/36864 260.0 19.171 19.171 19.171 -0.000 -0.000 0.000 3/36864 270.0 18.366 18.366 18.366 -0.000 -0.000 0.000 3/36864 280.0 17.628 17.628 17.628 -0.000 -0.000 0.000 3/36864 290.0 16.950 16.950 16.950 -0.000 -0.000 0.000 3/36864 300.0 16.325 16.325 16.325 -0.000 -0.000 0.000 3/36864 310.0 15.746 15.746 15.746 -0.000 -0.000 0.000 3/36864 320.0 15.208 15.208 15.208 -0.000 -0.000 0.000 3/36864 330.0 14.707 14.707 14.707 -0.000 -0.000 0.000 3/36864 340.0 14.239 14.239 14.239 -0.000 -0.000 0.000 3/36864 350.0 13.801 13.801 13.801 -0.000 -0.000 0.000 3/36864 360.0 13.390 13.390 13.390 -0.000 -0.000 0.000 3/36864 370.0 13.004 13.004 13.004 -0.000 -0.000 0.000 3/36864 380.0 12.639 12.639 12.639 -0.000 -0.000 0.000 3/36864 390.0 12.296 12.296 12.296 -0.000 -0.000 0.000 3/36864 400.0 11.971 11.971 11.971 -0.000 -0.000 0.000 3/36864 410.0 11.663 11.663 11.663 -0.000 -0.000 0.000 3/36864 420.0 11.371 11.371 11.371 -0.000 -0.000 0.000 3/36864 430.0 11.093 11.093 11.093 -0.000 -0.000 0.000 3/36864 440.0 10.829 10.829 10.829 -0.000 -0.000 0.000 3/36864 450.0 10.578 10.578 10.578 -0.000 -0.000 0.000 3/36864 460.0 10.338 10.338 10.338 -0.000 -0.000 0.000 3/36864 470.0 10.109 10.109 10.109 -0.000 -0.000 0.000 3/36864 480.0 9.890 9.890 9.890 -0.000 -0.000 0.000 3/36864 490.0 9.681 9.681 9.681 -0.000 -0.000 0.000 3/36864 500.0 9.480 9.480 9.480 -0.000 -0.000 0.000 3/36864 510.0 9.288 9.288 9.288 -0.000 -0.000 0.000 3/36864 520.0 9.104 9.104 9.104 -0.000 -0.000 0.000 3/36864 530.0 8.926 8.926 8.926 -0.000 -0.000 0.000 3/36864 540.0 8.756 8.756 8.756 -0.000 -0.000 0.000 3/36864 550.0 8.592 8.592 8.592 -0.000 -0.000 0.000 3/36864 560.0 8.434 8.434 8.434 -0.000 -0.000 0.000 3/36864 570.0 8.282 8.282 8.282 -0.000 -0.000 0.000 3/36864 580.0 8.136 8.136 8.136 -0.000 -0.000 0.000 3/36864 590.0 7.995 7.995 7.995 -0.000 -0.000 0.000 3/36864 600.0 7.858 7.858 7.858 -0.000 -0.000 0.000 3/36864 610.0 7.726 7.726 7.726 -0.000 -0.000 0.000 3/36864 620.0 7.599 7.599 7.599 -0.000 -0.000 0.000 3/36864 630.0 7.475 7.475 7.475 -0.000 -0.000 0.000 3/36864 640.0 7.356 7.356 7.356 -0.000 -0.000 0.000 3/36864 650.0 7.241 7.241 7.241 -0.000 -0.000 0.000 3/36864 660.0 7.129 7.129 7.129 -0.000 -0.000 0.000 3/36864 670.0 7.020 7.020 7.020 -0.000 -0.000 0.000 3/36864 680.0 6.915 6.915 6.915 -0.000 -0.000 0.000 3/36864 690.0 6.813 6.813 6.813 -0.000 -0.000 0.000 3/36864 700.0 6.714 6.714 6.714 -0.000 -0.000 0.000 3/36864 710.0 6.618 6.618 6.618 -0.000 -0.000 0.000 3/36864 720.0 6.524 6.524 6.524 -0.000 -0.000 0.000 3/36864 730.0 6.434 6.434 6.434 -0.000 -0.000 0.000 3/36864 740.0 6.345 6.345 6.345 -0.000 -0.000 0.000 3/36864 750.0 6.259 6.259 6.259 -0.000 -0.000 0.000 3/36864 760.0 6.176 6.176 6.176 -0.000 -0.000 0.000 3/36864 770.0 6.094 6.094 6.094 -0.000 -0.000 0.000 3/36864 780.0 6.015 6.015 6.015 -0.000 -0.000 0.000 3/36864 790.0 5.938 5.938 5.938 -0.000 -0.000 0.000 3/36864 800.0 5.863 5.863 5.863 -0.000 -0.000 0.000 3/36864 810.0 5.790 5.790 5.790 -0.000 -0.000 0.000 3/36864 820.0 5.718 5.718 5.718 -0.000 -0.000 0.000 3/36864 830.0 5.648 5.648 5.648 -0.000 -0.000 0.000 3/36864 840.0 5.580 5.580 5.580 -0.000 -0.000 0.000 3/36864 850.0 5.514 5.514 5.514 -0.000 -0.000 0.000 3/36864 860.0 5.449 5.449 5.449 -0.000 -0.000 0.000 3/36864 870.0 5.386 5.386 5.386 -0.000 -0.000 0.000 3/36864 880.0 5.324 5.324 5.324 -0.000 -0.000 0.000 3/36864 890.0 5.263 5.263 5.263 -0.000 -0.000 0.000 3/36864 900.0 5.204 5.204 5.204 -0.000 -0.000 0.000 3/36864 910.0 5.146 5.146 5.146 -0.000 -0.000 0.000 3/36864 920.0 5.090 5.090 5.090 -0.000 -0.000 0.000 3/36864 930.0 5.035 5.035 5.035 -0.000 -0.000 0.000 3/36864 940.0 4.981 4.981 4.981 -0.000 -0.000 0.000 3/36864 950.0 4.928 4.928 4.928 -0.000 -0.000 0.000 3/36864 960.0 4.876 4.876 4.876 -0.000 -0.000 0.000 3/36864 970.0 4.825 4.825 4.825 -0.000 -0.000 0.000 3/36864 980.0 4.775 4.775 4.775 -0.000 -0.000 0.000 3/36864 990.0 4.727 4.727 4.727 -0.000 -0.000 0.000 3/36864 1000.0 4.679 4.679 4.679 -0.000 -0.000 0.000 3/36864Thermal conductivity related properties were written into "kappa-m161616.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:35:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|