# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/0db9830b-504c-4039-8a9e-0dd2bffbfd05/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 CeO2 / Fm-3m (225) / materials id 20194](https://mdr.nims.go.jp/datasets/c8277623-255d-4b14-854d-952926974c15) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 04:51:19]-------------------------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 2.698911050000000 2.698911050000000 b 2.698911050000000 0.000000000000000 2.698911050000000 c 2.698911050000000 2.698911050000000 0.000000000000000Atomic positions (fractional): *1 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 2 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 *3 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.397822100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.397822100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.397822100000000Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 2 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 2 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 2 5 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 6 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 2 7 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 2 *9 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 3 10 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 3 11 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 3 12 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 10.795644200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.795644200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.795644200000000Atomic positions (fractional): *1 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 1 2 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 1 3 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 1 4 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 1 5 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 1 6 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 1 7 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 1 8 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 1 9 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 2 10 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 2 11 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 2 12 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 2 13 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 2 14 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 2 15 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 2 16 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 2 17 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 1 18 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 1 19 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 1 20 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 1 21 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 1 22 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 1 23 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 1 24 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 1 25 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 2 26 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 2 27 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 2 28 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 2 29 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 2 30 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 2 31 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 2 32 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 2 33 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 1 34 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 1 35 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 1 36 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 1 37 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 1 38 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 1 39 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 1 40 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 1 41 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 2 42 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 2 43 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 2 44 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 2 45 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 2 46 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 2 47 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 2 48 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 2 49 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 1 50 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 1 51 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 1 52 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 1 53 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 1 54 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 1 55 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 1 56 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 1 57 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 2 58 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 2 59 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 2 60 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 2 61 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 2 62 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 2 63 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 2 64 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 2 *65 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 3 66 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 3 67 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 3 68 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 3 69 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 3 70 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 3 71 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 3 72 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 3 73 Ce 0.00000000000000 0.25000000000000 0.25000000000000 140.116 > 3 74 Ce 0.50000000000000 0.25000000000000 0.25000000000000 140.116 > 3 75 Ce 0.00000000000000 0.75000000000000 0.25000000000000 140.116 > 3 76 Ce 0.50000000000000 0.75000000000000 0.25000000000000 140.116 > 3 77 Ce 0.00000000000000 0.25000000000000 0.75000000000000 140.116 > 3 78 Ce 0.50000000000000 0.25000000000000 0.75000000000000 140.116 > 3 79 Ce 0.00000000000000 0.75000000000000 0.75000000000000 140.116 > 3 80 Ce 0.50000000000000 0.75000000000000 0.75000000000000 140.116 > 3 81 Ce 0.25000000000000 0.00000000000000 0.25000000000000 140.116 > 3 82 Ce 0.75000000000000 0.00000000000000 0.25000000000000 140.116 > 3 83 Ce 0.25000000000000 0.50000000000000 0.25000000000000 140.116 > 3 84 Ce 0.75000000000000 0.50000000000000 0.25000000000000 140.116 > 3 85 Ce 0.25000000000000 0.00000000000000 0.75000000000000 140.116 > 3 86 Ce 0.75000000000000 0.00000000000000 0.75000000000000 140.116 > 3 87 Ce 0.25000000000000 0.50000000000000 0.75000000000000 140.116 > 3 88 Ce 0.75000000000000 0.50000000000000 0.75000000000000 140.116 > 3 89 Ce 0.25000000000000 0.25000000000000 0.00000000000000 140.116 > 3 90 Ce 0.75000000000000 0.25000000000000 0.00000000000000 140.116 > 3 91 Ce 0.25000000000000 0.75000000000000 0.00000000000000 140.116 > 3 92 Ce 0.75000000000000 0.75000000000000 0.00000000000000 140.116 > 3 93 Ce 0.25000000000000 0.25000000000000 0.50000000000000 140.116 > 3 94 Ce 0.75000000000000 0.25000000000000 0.50000000000000 140.116 > 3 95 Ce 0.25000000000000 0.75000000000000 0.50000000000000 140.116 > 3 96 Ce 0.75000000000000 0.75000000000000 0.50000000000000 140.116 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.8263653 0.0000000 0.0000000 0.0000000 7.8263653 0.0000000 0.0000000 0.0000000 7.8263653-------------------------- Born effective charges -------------------------- 1 O -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 2 O -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 3 Ce 5.7661508 0.0000000 0.0000000 0.0000000 5.7661508 0.0000000 0.0000000 0.0000000 5.7661508----------------------------------------------------------------------------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: 54Finding 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: 0.016Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.020--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 54Finding 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 2026-01-08 04:51:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:51:23]-------------------------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 2.698911050000000 2.698911050000000 b 2.698911050000000 0.000000000000000 2.698911050000000 c 2.698911050000000 2.698911050000000 0.000000000000000Atomic positions (fractional): 1 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 2 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 3 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116-------------------------------- supercell ---------------------------------Lattice vectors: a 10.795644200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.795644200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.795644200000000Atomic positions (fractional): 1 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 1 2 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 1 3 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 1 4 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 1 5 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 1 6 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 1 7 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 1 8 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 1 9 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 9 10 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 9 11 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 9 12 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 9 13 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 9 14 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 9 15 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 9 16 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 9 17 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 1 18 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 1 19 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 1 20 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 1 21 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 1 22 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 1 23 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 1 24 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 1 25 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 9 26 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 9 27 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 9 28 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 9 29 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 9 30 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 9 31 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 9 32 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 9 33 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 1 34 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 1 35 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 1 36 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 1 37 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 1 38 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 1 39 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 1 40 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 1 41 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 9 42 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 9 43 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 9 44 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 9 45 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 9 46 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 9 47 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 9 48 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 9 49 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 1 50 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 1 51 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 1 52 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 1 53 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 1 54 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 1 55 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 1 56 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 1 57 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 9 58 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 9 59 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 9 60 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 9 61 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 9 62 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 9 63 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 9 64 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 9 65 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 65 66 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 65 67 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 65 68 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 65 69 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 65 70 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 65 71 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 65 72 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 65 73 Ce 0.00000000000000 0.25000000000000 0.25000000000000 140.116 > 65 74 Ce 0.50000000000000 0.25000000000000 0.25000000000000 140.116 > 65 75 Ce 0.00000000000000 0.75000000000000 0.25000000000000 140.116 > 65 76 Ce 0.50000000000000 0.75000000000000 0.25000000000000 140.116 > 65 77 Ce 0.00000000000000 0.25000000000000 0.75000000000000 140.116 > 65 78 Ce 0.50000000000000 0.25000000000000 0.75000000000000 140.116 > 65 79 Ce 0.00000000000000 0.75000000000000 0.75000000000000 140.116 > 65 80 Ce 0.50000000000000 0.75000000000000 0.75000000000000 140.116 > 65 81 Ce 0.25000000000000 0.00000000000000 0.25000000000000 140.116 > 65 82 Ce 0.75000000000000 0.00000000000000 0.25000000000000 140.116 > 65 83 Ce 0.25000000000000 0.50000000000000 0.25000000000000 140.116 > 65 84 Ce 0.75000000000000 0.50000000000000 0.25000000000000 140.116 > 65 85 Ce 0.25000000000000 0.00000000000000 0.75000000000000 140.116 > 65 86 Ce 0.75000000000000 0.00000000000000 0.75000000000000 140.116 > 65 87 Ce 0.25000000000000 0.50000000000000 0.75000000000000 140.116 > 65 88 Ce 0.75000000000000 0.50000000000000 0.75000000000000 140.116 > 65 89 Ce 0.25000000000000 0.25000000000000 0.00000000000000 140.116 > 65 90 Ce 0.75000000000000 0.25000000000000 0.00000000000000 140.116 > 65 91 Ce 0.25000000000000 0.75000000000000 0.00000000000000 140.116 > 65 92 Ce 0.75000000000000 0.75000000000000 0.00000000000000 140.116 > 65 93 Ce 0.25000000000000 0.25000000000000 0.50000000000000 140.116 > 65 94 Ce 0.75000000000000 0.25000000000000 0.50000000000000 140.116 > 65 95 Ce 0.25000000000000 0.75000000000000 0.50000000000000 140.116 > 65 96 Ce 0.75000000000000 0.75000000000000 0.50000000000000 140.116 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.8263653 0.0000000 0.0000000 0.0000000 7.8263653 0.0000000 0.0000000 0.0000000 7.8263653-------------------------- Born effective charges -------------------------- 1 O -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 2 O -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 3 Ce 5.7661508 0.0000000 0.0000000 0.0000000 5.7661508 0.0000000 0.0000000 0.0000000 5.7661508----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000003 (yxz) 0.00000003 (yxz) 0.00000003 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-08 04:51:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:51:25]-------------------------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 2.698911050000000 2.698911050000000 b 2.698911050000000 0.000000000000000 2.698911050000000 c 2.698911050000000 2.698911050000000 0.000000000000000Atomic positions (fractional): 1 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 2 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 3 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116-------------------------------- supercell ---------------------------------Lattice vectors: a 10.795644200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.795644200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.795644200000000Atomic positions (fractional): 1 O 0.12500000000000 0.12500000000000 0.37500000000000 15.999 > 1 2 O 0.62500000000000 0.12500000000000 0.37500000000000 15.999 > 1 3 O 0.12500000000000 0.62500000000000 0.37500000000000 15.999 > 1 4 O 0.62500000000000 0.62500000000000 0.37500000000000 15.999 > 1 5 O 0.12500000000000 0.12500000000000 0.87500000000000 15.999 > 1 6 O 0.62500000000000 0.12500000000000 0.87500000000000 15.999 > 1 7 O 0.12500000000000 0.62500000000000 0.87500000000000 15.999 > 1 8 O 0.62500000000000 0.62500000000000 0.87500000000000 15.999 > 1 9 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 9 10 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 9 11 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 9 12 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 9 13 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 9 14 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 9 15 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 9 16 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 9 17 O 0.12500000000000 0.37500000000000 0.12500000000000 15.999 > 1 18 O 0.62500000000000 0.37500000000000 0.12500000000000 15.999 > 1 19 O 0.12500000000000 0.87500000000000 0.12500000000000 15.999 > 1 20 O 0.62500000000000 0.87500000000000 0.12500000000000 15.999 > 1 21 O 0.12500000000000 0.37500000000000 0.62500000000000 15.999 > 1 22 O 0.62500000000000 0.37500000000000 0.62500000000000 15.999 > 1 23 O 0.12500000000000 0.87500000000000 0.62500000000000 15.999 > 1 24 O 0.62500000000000 0.87500000000000 0.62500000000000 15.999 > 1 25 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 9 26 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 9 27 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 9 28 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 9 29 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 9 30 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 9 31 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 9 32 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 9 33 O 0.37500000000000 0.12500000000000 0.12500000000000 15.999 > 1 34 O 0.87500000000000 0.12500000000000 0.12500000000000 15.999 > 1 35 O 0.37500000000000 0.62500000000000 0.12500000000000 15.999 > 1 36 O 0.87500000000000 0.62500000000000 0.12500000000000 15.999 > 1 37 O 0.37500000000000 0.12500000000000 0.62500000000000 15.999 > 1 38 O 0.87500000000000 0.12500000000000 0.62500000000000 15.999 > 1 39 O 0.37500000000000 0.62500000000000 0.62500000000000 15.999 > 1 40 O 0.87500000000000 0.62500000000000 0.62500000000000 15.999 > 1 41 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 9 42 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 9 43 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 9 44 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 9 45 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 9 46 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 9 47 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 9 48 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 9 49 O 0.37500000000000 0.37500000000000 0.37500000000000 15.999 > 1 50 O 0.87500000000000 0.37500000000000 0.37500000000000 15.999 > 1 51 O 0.37500000000000 0.87500000000000 0.37500000000000 15.999 > 1 52 O 0.87500000000000 0.87500000000000 0.37500000000000 15.999 > 1 53 O 0.37500000000000 0.37500000000000 0.87500000000000 15.999 > 1 54 O 0.87500000000000 0.37500000000000 0.87500000000000 15.999 > 1 55 O 0.37500000000000 0.87500000000000 0.87500000000000 15.999 > 1 56 O 0.87500000000000 0.87500000000000 0.87500000000000 15.999 > 1 57 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 9 58 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 9 59 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 9 60 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 9 61 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 9 62 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 9 63 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 9 64 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 9 65 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 65 66 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 65 67 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 65 68 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 65 69 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 65 70 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 65 71 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 65 72 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 65 73 Ce 0.00000000000000 0.25000000000000 0.25000000000000 140.116 > 65 74 Ce 0.50000000000000 0.25000000000000 0.25000000000000 140.116 > 65 75 Ce 0.00000000000000 0.75000000000000 0.25000000000000 140.116 > 65 76 Ce 0.50000000000000 0.75000000000000 0.25000000000000 140.116 > 65 77 Ce 0.00000000000000 0.25000000000000 0.75000000000000 140.116 > 65 78 Ce 0.50000000000000 0.25000000000000 0.75000000000000 140.116 > 65 79 Ce 0.00000000000000 0.75000000000000 0.75000000000000 140.116 > 65 80 Ce 0.50000000000000 0.75000000000000 0.75000000000000 140.116 > 65 81 Ce 0.25000000000000 0.00000000000000 0.25000000000000 140.116 > 65 82 Ce 0.75000000000000 0.00000000000000 0.25000000000000 140.116 > 65 83 Ce 0.25000000000000 0.50000000000000 0.25000000000000 140.116 > 65 84 Ce 0.75000000000000 0.50000000000000 0.25000000000000 140.116 > 65 85 Ce 0.25000000000000 0.00000000000000 0.75000000000000 140.116 > 65 86 Ce 0.75000000000000 0.00000000000000 0.75000000000000 140.116 > 65 87 Ce 0.25000000000000 0.50000000000000 0.75000000000000 140.116 > 65 88 Ce 0.75000000000000 0.50000000000000 0.75000000000000 140.116 > 65 89 Ce 0.25000000000000 0.25000000000000 0.00000000000000 140.116 > 65 90 Ce 0.75000000000000 0.25000000000000 0.00000000000000 140.116 > 65 91 Ce 0.25000000000000 0.75000000000000 0.00000000000000 140.116 > 65 92 Ce 0.75000000000000 0.75000000000000 0.00000000000000 140.116 > 65 93 Ce 0.25000000000000 0.25000000000000 0.50000000000000 140.116 > 65 94 Ce 0.75000000000000 0.25000000000000 0.50000000000000 140.116 > 65 95 Ce 0.25000000000000 0.75000000000000 0.50000000000000 140.116 > 65 96 Ce 0.75000000000000 0.75000000000000 0.50000000000000 140.116 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.8263653 0.0000000 0.0000000 0.0000000 7.8263653 0.0000000 0.0000000 0.0000000 7.8263653-------------------------- Born effective charges -------------------------- 1 O -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 2 O -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 0.0000000 0.0000000 0.0000000 -2.8830754 3 Ce 5.7661508 0.0000000 0.0000000 0.0000000 5.7661508 0.0000000 0.0000000 0.0000000 5.7661508----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (yxz) 0.00000003 (yxz) 0.00000003 (yzx)Max drift of fc2: 0.00000000 (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: 1.22, Number of G-points: 307, Lambda: 0.36Running 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 2.25e-05 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 8.381 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 13.048 ( 0.000 0.000 0.000) 0.000 13.048 ( 0.000 0.000 0.000) 0.000 13.048 ( 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 2.25e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( -21.380 21.380 21.380) 37.031 0.755 ( -21.380 21.380 21.380) 37.031 1.214 ( -34.591 34.591 34.591) 59.913 8.409 ( -1.640 1.640 1.640) 2.841 8.409 ( -1.640 1.640 1.640) 2.841 12.988 ( 3.258 -3.258 -3.258) 5.642 13.009 ( 2.250 -2.250 -2.250) 3.898 13.009 ( 2.250 -2.250 -2.250) 3.898 15.900 ( 1.636 -1.636 -1.636) 2.833======================= 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 2.25e-05 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.473 ( -19.792 19.792 19.792) 34.280 1.473 ( -19.792 19.792 19.792) 34.280 2.390 ( -32.959 32.959 32.959) 57.086 8.496 ( -3.412 3.412 3.412) 5.909 8.496 ( -3.412 3.412 3.412) 5.909 12.847 ( 4.480 -4.480 -4.480) 7.759 12.893 ( 4.385 -4.385 -4.385) 7.596 12.893 ( 4.385 -4.385 -4.385) 7.596 15.805 ( 3.952 -3.952 -3.952) 6.846======================= 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 2.25e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.117 ( -17.141 17.141 17.141) 29.689 2.117 ( -17.141 17.141 17.141) 29.689 3.488 ( -30.014 30.014 30.014) 51.986 8.649 ( -5.474 5.474 5.474) 9.482 8.649 ( -5.474 5.474 5.474) 9.482 12.697 ( 3.985 -3.985 -3.985) 6.903 12.706 ( 6.367 -6.367 -6.367) 11.028 12.706 ( 6.367 -6.367 -6.367) 11.028 15.629 ( 5.982 -5.982 -5.982) 10.361======================= 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 2.25e-05 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.653 ( -13.578 13.578 13.578) 23.517 2.653 ( -13.578 13.578 13.578) 23.517 4.459 ( -25.631 25.631 25.631) 44.394 8.881 ( -7.897 7.897 7.897) 13.677 8.881 ( -7.897 7.897 7.897) 13.677 12.452 ( 8.229 -8.229 -8.229) 14.253 12.452 ( 8.229 -8.229 -8.229) 14.253 12.567 ( 3.671 -3.671 -3.671) 6.358 15.413 ( 5.999 -5.999 -5.999) 10.390======================= 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 2.25e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.055 ( -9.559 9.559 9.559) 16.557 3.055 ( -9.559 9.559 9.559) 16.557 5.254 ( -19.980 19.980 19.980) 34.607 9.199 ( -10.379 10.379 10.379) 17.978 9.199 ( -10.379 10.379 10.379) 17.978 12.136 ( 9.952 -9.952 -9.952) 17.237 12.136 ( 9.952 -9.952 -9.952) 17.237 12.427 ( 4.532 -4.532 -4.532) 7.849 15.242 ( 3.563 -3.563 -3.563) 6.172======================= 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 2.25e-05 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.320 ( -5.755 5.755 5.755) 9.968 3.320 ( -5.755 5.755 5.755) 9.968 5.837 ( -13.523 13.523 13.523) 23.423 9.593 ( -12.067 12.067 12.067) 20.901 9.593 ( -12.067 12.067 12.067) 20.901 11.766 ( 11.187 -11.187 -11.187) 19.376 11.766 ( 11.187 -11.187 -11.187) 19.376 12.256 ( 5.061 -5.061 -5.061) 8.766 15.171 ( 0.686 -0.686 -0.686) 1.189======================= 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 2.25e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.463 ( -2.607 2.607 2.607) 4.516 3.463 ( -2.607 2.607 2.607) 4.516 6.190 ( -6.766 6.766 6.766) 11.719 10.007 ( -10.969 10.969 10.969) 18.999 10.007 ( -10.969 10.969 10.969) 18.999 11.382 ( 10.277 -10.277 -10.277) 17.801 11.382 ( 10.277 -10.277 -10.277) 17.801 12.102 ( 3.429 -3.429 -3.429) 5.939 15.173 ( -0.463 0.463 0.463) 0.801======================= 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 2.25e-05 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.507 ( -0.000 0.000 0.000) 0.000 3.507 ( -0.000 0.000 0.000) 0.000 6.307 ( -0.000 0.000 0.000) 0.000 10.240 ( 0.000 -0.000 -0.000) 0.000 10.240 ( 0.000 -0.000 -0.000) 0.000 11.162 ( -0.000 0.000 0.000) 0.000 11.162 ( -0.000 0.000 0.000) 0.000 12.039 ( -0.000 0.000 0.000) 0.000 15.183 ( -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 2.25e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( 0.000 -0.000 28.604) 28.604 0.665 ( 0.000 -0.000 28.604) 28.604 1.611 ( 0.000 -0.000 68.373) 68.373 8.334 ( -0.000 0.000 -3.944) 3.944 8.334 ( -0.000 0.000 -3.944) 3.944 12.853 ( -0.000 0.000 -16.859) 16.859 13.059 ( 0.000 -0.000 0.902) 0.902 13.059 ( 0.000 -0.000 0.902) 0.902 15.968 ( 0.000 -0.000 3.528) 3.528======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( -15.558 15.558 23.069) 31.879 1.295 ( -20.969 20.969 22.718) 37.356 2.488 ( -9.158 9.158 61.582) 62.929 8.319 ( -3.515 3.515 -5.666) 7.537 8.408 ( -8.891 8.891 -4.271) 13.279 12.616 ( -0.581 0.581 -24.911) 24.925 13.022 ( 4.005 -4.005 2.052) 6.025 13.031 ( 3.522 -3.522 1.300) 5.148 15.936 ( 6.184 -6.184 4.295) 9.743======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( -17.693 17.693 18.308) 31.004 2.022 ( -18.668 18.668 21.586) 34.102 3.420 ( -14.748 14.748 50.235) 54.392 8.369 ( -7.244 7.244 -6.953) 12.382 8.610 ( -10.770 10.770 -0.712) 15.248 12.312 ( -2.003 2.003 -32.370) 32.494 12.928 ( 6.877 -6.877 1.743) 9.881 12.942 ( 5.947 -5.947 4.323) 9.457 15.796 ( 9.488 -9.488 3.518) 13.872======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.412 ( -15.788 15.788 14.716) 26.741 2.636 ( -12.627 12.627 21.501) 27.949 4.308 ( -17.303 17.303 38.067) 45.253 8.499 ( -11.349 11.349 -7.498) 17.715 8.887 ( -11.498 11.498 3.943) 16.732 11.967 ( -4.100 4.100 -39.279) 39.705 12.754 ( 10.093 -10.093 2.147) 14.435 12.848 ( 7.637 -7.637 6.387) 12.548 15.598 ( 10.827 -10.827 3.993) 15.823======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( -11.978 11.978 11.351) 20.391 3.099 ( -6.508 6.508 20.227) 22.223 5.081 ( -16.733 16.733 26.630) 35.625 8.727 ( -15.696 15.696 -7.056) 23.292 9.230 ( -12.241 12.241 7.644) 18.924 11.595 ( -5.935 5.935 -44.858) 45.636 12.510 ( 13.200 -13.200 2.358) 18.817 12.725 ( 9.812 -9.812 6.783) 15.445 15.417 ( 9.648 -9.648 6.978) 15.325======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.225 ( -7.549 7.549 8.031) 13.360 3.410 ( -1.328 1.328 18.136) 18.233 5.685 ( -13.640 13.640 16.379) 25.306 9.063 ( -19.546 19.546 -5.703) 28.225 9.617 ( -12.829 12.829 7.843) 19.765 11.210 ( -7.264 7.264 -47.386) 48.486 12.197 ( 16.058 -16.058 2.262) 22.822 12.552 ( 11.559 -11.559 6.792) 17.702 15.326 ( 7.189 -7.189 10.794) 14.829======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.427 ( -3.585 3.585 4.999) 7.120 3.590 ( 2.701 -2.701 15.965) 16.416 6.084 ( -8.901 8.901 7.400) 14.601 9.489 ( -21.631 21.631 -3.825) 30.829 9.954 ( -11.666 11.666 -3.280) 16.822 10.875 ( -9.517 9.517 -39.944) 42.150 11.823 ( 18.090 -18.090 1.801) 25.646 12.375 ( 11.088 -11.088 9.446) 18.306 15.319 ( 5.747 -5.747 12.791) 15.155======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.516 ( -0.485 0.485 2.487) 2.580 3.661 ( 5.840 -5.840 13.688) 15.986 6.266 ( -3.233 3.233 -0.332) 4.584 9.939 ( -6.478 6.478 -35.587) 36.748 9.948 ( -19.729 19.729 -1.488) 27.940 10.857 ( -15.169 15.169 -12.842) 25.003 11.420 ( 17.238 -17.238 0.678) 24.388 12.290 ( 8.332 -8.332 15.688) 19.621 15.334 ( 5.941 -5.941 12.533) 15.089======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.513 ( 2.161 -2.161 0.458) 3.090 3.636 ( 8.593 -8.593 10.496) 16.057 6.226 ( 3.054 -3.054 -6.851) 8.099 9.569 ( -4.430 4.430 -45.602) 46.031 10.272 ( -3.677 3.677 2.718) 5.867 11.131 ( 2.837 -2.837 -2.586) 4.774 11.143 ( -17.687 17.687 -7.577) 26.136 12.360 ( 5.154 -5.154 23.092) 24.215 15.326 ( 6.579 -6.579 11.296) 14.634======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.425 ( 5.149 -5.149 -1.280) 7.394 3.499 ( 11.363 -11.363 5.414) 16.957 5.966 ( 9.949 -9.949 -11.991) 18.486 9.143 ( -4.322 4.322 -44.126) 44.547 10.109 ( 17.813 -17.813 5.120) 25.707 11.301 ( -17.190 17.190 -4.214) 24.673 11.465 ( -18.630 18.630 -9.801) 28.110 12.560 ( 3.652 -3.652 27.487) 27.968 15.303 ( 5.852 -5.852 10.432) 13.316======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.226 ( 14.153 -14.153 -1.827) 20.099 3.238 ( 9.080 -9.080 -2.837) 13.151 5.491 ( 17.361 -17.361 -15.277) 28.917 8.769 ( -5.137 5.137 -38.823) 39.497 9.712 ( 20.176 -20.176 4.960) 28.961 11.689 ( -18.876 18.876 -3.407) 26.911 11.776 ( -18.417 18.417 -10.644) 28.137 12.790 ( 4.501 -4.501 27.120) 27.857 15.320 ( 2.678 -2.678 10.530) 11.190======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.800 ( 16.601 -16.601 -10.086) 25.552 2.932 ( 13.937 -13.937 -4.076) 20.127 4.817 ( 24.898 -24.898 -16.214) 38.765 8.491 ( -6.089 6.089 -31.465) 32.622 9.321 ( 17.919 -17.919 4.466) 25.732 12.070 ( -16.933 16.933 -9.152) 25.636 12.071 ( -16.807 16.807 -2.522) 23.902 12.959 ( 6.002 -6.002 22.758) 24.289 15.432 ( -1.526 1.526 10.776) 10.990======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.233 ( 18.479 -18.479 -16.867) 31.104 2.499 ( 19.092 -19.092 -4.605) 27.390 3.977 ( 31.933 -31.933 -14.430) 47.410 8.321 ( -6.391 6.391 -22.924) 24.641 8.992 ( 14.401 -14.401 3.453) 20.657 12.350 ( -14.632 14.632 -5.567) 21.429 12.404 ( -13.918 13.918 -1.595) 19.747 13.045 ( 5.688 -5.688 15.916) 17.833 15.618 ( -3.776 3.776 9.393) 10.805======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( 20.133 -20.133 -17.809) 33.583 1.951 ( 23.742 -23.742 -3.768) 33.787 3.024 ( 37.889 -37.889 -9.524) 54.423 8.253 ( -5.665 5.665 -12.982) 15.255 8.734 ( 10.637 -10.637 1.899) 15.162 12.618 ( -11.916 11.916 -1.596) 16.927 12.676 ( -10.694 10.694 -0.712) 15.140 13.074 ( 3.591 -3.591 7.967) 9.448 15.794 ( -3.366 3.366 5.643) 7.383======================= 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 2.25e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( 21.380 -21.380 0.000) 30.236 1.332 ( 27.167 -27.167 0.000) 38.420 2.031 ( 42.084 -42.084 0.000) 59.516 8.287 ( -3.993 3.993 0.000) 5.646 8.541 ( 6.983 -6.983 0.000) 9.875 12.850 ( -8.465 8.465 0.000) 11.971 12.880 ( -7.238 7.238 0.000) 10.236 13.064 ( 1.359 -1.359 0.000) 1.921 15.889 ( -1.916 1.916 0.000) 2.710======================= 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 2.25e-05 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 0.000 -0.000 28.121) 28.121 1.322 ( 0.000 -0.000 28.121) 28.121 3.140 ( 0.000 -0.000 63.167) 63.167 8.203 ( -0.000 0.000 -7.254) 7.254 8.203 ( -0.000 0.000 -7.254) 7.254 12.273 ( -0.000 0.000 -33.030) 33.030 13.087 ( 0.000 -0.000 1.418) 1.418 13.087 ( 0.000 -0.000 1.418) 1.418 16.088 ( 0.000 -0.000 6.714) 6.714======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -9.503 9.503 25.262) 28.615 1.850 ( -15.883 15.883 24.860) 33.504 3.876 ( -2.618 2.618 57.183) 57.302 8.154 ( -3.664 3.664 -8.434) 9.899 8.257 ( -11.534 11.534 -8.305) 18.304 11.856 ( -0.931 0.931 -40.423) 40.444 13.065 ( 3.356 -3.356 1.564) 4.997 13.076 ( 2.425 -2.425 2.293) 4.126 16.082 ( 7.469 -7.469 8.158) 13.346======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( -12.156 12.156 20.988) 27.130 2.527 ( -17.552 17.552 22.177) 33.287 4.564 ( -4.391 4.391 47.083) 47.490 8.183 ( -7.718 7.718 -8.921) 14.097 8.505 ( -17.163 17.163 -7.439) 25.386 11.390 ( -2.632 2.632 -46.865) 47.013 12.969 ( 6.580 -6.580 1.712) 9.461 13.037 ( 3.877 -3.877 3.463) 6.485 15.958 ( 11.674 -11.674 10.057) 19.332======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.780 ( -10.898 10.898 16.708) 22.731 3.134 ( -12.472 12.472 21.582) 27.872 5.161 ( -6.251 6.251 34.453) 35.569 8.313 ( -12.308 12.308 -8.385) 19.320 8.855 ( -19.225 19.225 -5.972) 27.836 10.904 ( -5.072 5.072 -51.892) 52.385 12.800 ( 9.765 -9.765 1.744) 13.920 12.968 ( 5.886 -5.886 3.925) 9.203 15.806 ( 12.448 -12.448 13.203) 22.005======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( -7.604 7.604 12.406) 16.418 3.591 ( -5.144 5.144 22.086) 23.253 5.644 ( -7.358 7.358 21.385) 23.782 8.565 ( -17.076 17.076 -6.755) 25.076 9.228 ( -19.011 19.011 -7.955) 28.038 10.441 ( -8.234 8.234 -53.363) 54.619 12.556 ( 12.940 -12.940 1.552) 18.365 12.853 ( 8.252 -8.252 4.797) 12.617 15.708 ( 10.821 -10.821 16.667) 22.626======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.417 ( -3.846 3.846 8.336) 9.954 3.888 ( 1.771 -1.771 22.733) 22.870 5.988 ( -6.691 6.691 9.570) 13.458 8.943 ( -21.017 21.017 -4.467) 30.056 9.452 ( -14.254 14.254 -27.801) 34.340 10.137 ( -14.728 14.728 -37.611) 42.993 12.237 ( 15.924 -15.924 1.111) 22.547 12.719 ( 9.081 -9.081 8.124) 15.196 15.685 ( 9.081 -9.081 18.456) 22.484======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.544 ( -0.705 0.705 4.947) 5.047 4.043 ( 7.417 -7.417 22.552) 24.872 6.169 ( -4.151 4.151 -0.191) 5.873 9.222 ( -9.735 9.735 -51.551) 53.358 9.420 ( -23.003 23.003 -2.125) 32.601 10.268 ( -19.894 19.894 -17.309) 33.032 11.849 ( 18.211 -18.211 0.418) 25.758 12.651 ( 7.220 -7.220 13.668) 17.061 15.695 ( 8.722 -8.722 18.025) 21.841======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.574 ( 1.690 -1.690 2.429) 3.407 4.066 ( 12.075 -12.075 20.251) 26.490 6.175 ( -0.154 0.154 -7.369) 7.372 8.824 ( -9.084 9.084 -53.009) 54.544 9.936 ( -21.774 21.774 0.300) 30.794 10.552 ( -20.569 20.569 -15.725) 33.067 11.416 ( 18.405 -18.405 -0.846) 26.042 12.712 ( 3.706 -3.706 18.619) 19.343 15.685 ( 9.398 -9.398 16.207) 20.960======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.526 ( 3.945 -3.945 0.642) 5.616 3.943 ( 16.138 -16.138 14.547) 27.065 6.009 ( 5.170 -5.170 -11.089) 13.282 8.441 ( -8.805 8.805 -48.085) 49.671 10.361 ( -8.148 8.148 4.803) 12.483 10.853 ( -20.940 20.940 -14.948) 33.173 11.046 ( 6.619 -6.619 -4.615) 10.436 12.894 ( 0.816 -0.816 20.619) 20.651 15.636 ( 9.642 -9.642 13.888) 19.463======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.403 ( 6.833 -6.833 -0.622) 9.683 3.648 ( 19.538 -19.538 5.768) 28.227 5.682 ( 11.999 -11.999 -11.059) 20.255 8.135 ( -8.973 8.973 -39.624) 41.606 10.233 ( 19.027 -19.027 5.167) 27.399 11.180 ( -20.943 20.943 -12.406) 32.112 11.196 ( -19.068 19.068 -4.523) 27.343 13.119 ( 0.435 -0.435 19.269) 19.279 15.577 ( 7.711 -7.711 11.522) 15.864======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.181 ( 21.987 -21.987 -2.718) 31.213 3.189 ( 10.765 -10.765 -1.388) 15.288 5.197 ( 19.916 -19.916 -8.753) 29.494 7.951 ( -9.267 9.267 -28.269) 31.159 9.809 ( 20.269 -20.269 3.185) 28.841 11.534 ( -20.074 20.074 -8.464) 29.624 11.620 ( -19.621 19.621 -2.338) 27.846 13.285 ( 2.847 -2.847 14.776) 15.315 15.567 ( 3.072 -3.072 9.037) 10.027======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.594 ( 23.458 -23.458 -6.131) 33.736 2.869 ( 15.501 -15.501 -1.379) 21.965 4.563 ( 27.606 -27.606 -5.297) 39.398 7.912 ( -8.859 8.859 -14.788) 19.382 9.395 ( 17.722 -17.722 1.687) 25.120 11.909 ( -18.308 18.308 -3.875) 26.179 12.028 ( -17.126 17.126 -1.010) 24.241 13.318 ( 5.501 -5.501 7.889) 11.080 15.641 ( -1.730 1.730 5.496) 6.016======================= 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 2.25e-05 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( 23.587 -23.587 0.000) 33.357 2.445 ( 20.220 -20.220 0.000) 28.596 3.813 ( 33.950 -33.950 0.000) 48.013 8.017 ( -7.559 7.559 0.000) 10.691 9.033 ( 14.282 -14.282 0.000) 20.198 12.284 ( -15.691 15.691 0.000) 22.190 12.384 ( -14.059 14.059 0.000) 19.883 13.230 ( 5.633 -5.633 0.000) 7.966 15.744 ( -3.741 3.741 0.000) 5.291======================= 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 2.25e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.963 ( 0.000 -0.000 27.166) 27.166 1.963 ( 0.000 -0.000 27.166) 27.166 4.514 ( 0.000 -0.000 55.061) 55.061 8.006 ( -0.000 0.000 -9.565) 9.565 8.006 ( -0.000 0.000 -9.565) 9.565 11.335 ( -0.000 0.000 -47.595) 47.595 13.121 ( 0.000 -0.000 1.411) 1.411 13.121 ( 0.000 -0.000 1.411) 1.411 16.274 ( 0.000 -0.000 9.174) 9.174======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.346 ( -6.012 6.012 24.976) 26.383 2.429 ( -12.460 12.460 24.825) 30.443 5.104 ( 1.368 -1.368 48.339) 48.378 7.937 ( -3.987 3.987 -10.096) 11.563 8.039 ( -12.170 12.170 -10.225) 20.019 10.761 ( -1.306 1.306 -53.643) 53.674 13.099 ( 3.202 -3.202 1.315) 4.715 13.122 ( 1.303 -1.303 1.627) 2.458 16.304 ( 6.806 -6.806 10.694) 14.388======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.781 ( -7.806 7.806 21.070) 23.787 3.042 ( -15.785 15.785 22.094) 31.409 5.558 ( 2.669 -2.669 38.158) 38.345 7.966 ( -8.590 8.590 -9.656) 15.518 8.294 ( -19.167 19.167 -10.336) 29.010 10.167 ( -3.521 3.521 -58.038) 58.251 13.003 ( 6.359 -6.359 1.195) 9.072 13.098 ( 2.647 -2.647 1.969) 4.229 16.236 ( 10.344 -10.344 13.310) 19.777======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.168 ( -6.449 6.449 16.404) 18.769 3.631 ( -12.857 12.857 21.074) 27.833 5.869 ( 2.498 -2.498 26.273) 26.510 8.121 ( -13.799 13.799 -7.999) 21.091 8.632 ( -20.183 20.183 -13.529) 31.587 9.608 ( -7.597 7.597 -58.181) 59.165 12.831 ( 9.582 -9.582 0.953) 13.584 13.043 ( 4.456 -4.456 2.872) 6.925 16.158 ( 10.721 -10.721 16.107) 22.121======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.446 ( -3.506 3.506 11.527) 12.549 4.108 ( -6.556 6.556 22.142) 24.005 6.055 ( 1.541 -1.541 13.953) 14.122 8.422 ( -18.875 18.875 -5.434) 27.241 8.732 ( -11.561 11.561 -42.205) 45.261 9.338 ( -18.885 18.885 -32.235) 41.861 12.580 ( 12.853 -12.853 0.561) 18.186 12.969 ( 5.673 -5.673 5.428) 9.686 16.119 ( 9.603 -9.603 17.587) 22.221======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.600 ( -0.553 0.553 7.191) 7.234 4.440 ( 1.303 -1.303 24.329) 24.399 6.121 ( 0.642 -0.642 1.768) 1.988 8.363 ( -9.935 9.935 -55.628) 57.375 8.859 ( -22.645 22.645 -2.792) 32.146 9.564 ( -21.976 21.976 -18.972) 36.411 12.250 ( 15.968 -15.968 0.076) 22.582 12.926 ( 5.023 -5.023 9.217) 11.637 16.110 ( 8.868 -8.868 17.120) 21.222======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.649 ( 1.638 -1.638 3.929) 4.561 4.599 ( 9.787 -9.787 24.640) 28.261 6.073 ( 0.020 -0.020 -8.139) 8.139 7.976 ( -10.796 10.796 -51.705) 53.912 9.388 ( -24.386 24.386 -0.688) 34.494 9.860 ( -21.835 21.835 -17.729) 35.606 11.847 ( 18.538 -18.538 -0.477) 26.221 12.961 ( 2.539 -2.539 12.249) 12.764 16.090 ( 9.230 -9.230 15.152) 20.000======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.624 ( 3.283 -3.283 1.762) 4.966 4.537 ( 17.521 -17.521 18.612) 30.990 5.950 ( 0.808 -0.808 -10.681) 10.742 7.675 ( -10.768 10.768 -43.221) 45.825 9.954 ( -23.874 23.874 1.076) 33.780 10.175 ( -22.100 22.100 -15.219) 34.763 11.388 ( 19.862 -19.862 -1.357) 28.122 13.087 ( -0.508 0.508 12.995) 13.015 16.025 ( 10.129 -10.129 12.273) 18.863======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.540 ( 5.093 -5.093 0.450) 7.216 4.222 ( 22.370 -22.370 7.801) 32.583 5.784 ( 5.525 -5.525 -6.385) 10.090 7.485 ( -10.676 10.676 -31.728) 35.137 10.481 ( -15.423 15.423 5.170) 22.416 10.539 ( -22.409 22.409 -10.682) 33.442 10.929 ( 13.455 -13.455 -5.036) 19.683 13.267 ( -2.383 2.383 11.134) 11.633 15.909 ( 10.163 -10.163 8.775) 16.840======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.394 ( 7.722 -7.722 -0.172) 10.922 3.716 ( 24.607 -24.607 0.476) 34.803 5.518 ( 13.265 -13.265 -2.840) 18.974 7.451 ( -10.806 10.806 -16.607) 22.568 10.327 ( 21.449 -21.449 2.426) 30.430 10.963 ( -22.042 22.042 -5.217) 31.606 11.112 ( -21.839 21.839 -2.194) 30.962 13.423 ( -1.454 1.454 6.706) 7.014 15.775 ( 7.715 -7.715 4.736) 11.894======================= 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 2.25e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.133 ( 25.155 -25.155 0.000) 35.574 3.173 ( 11.353 -11.353 0.000) 16.056 5.101 ( 21.045 -21.045 0.000) 29.763 7.601 ( -10.233 10.233 0.000) 14.472 9.848 ( 20.417 -20.417 0.000) 28.873 11.431 ( -20.706 20.706 0.000) 29.282 11.591 ( -19.992 19.992 0.000) 28.273 13.458 ( 2.256 -2.256 0.000) 3.190 15.680 ( 2.734 -2.734 0.000) 3.866======================= 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 2.25e-05 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.575 ( 0.000 -0.000 25.465) 25.465 2.575 ( 0.000 -0.000 25.465) 25.465 5.674 ( 0.000 -0.000 44.881) 44.881 7.768 ( -0.000 0.000 -10.790) 10.790 7.768 ( -0.000 0.000 -10.790) 10.790 10.092 ( -0.000 0.000 -59.121) 59.121 13.149 ( 0.000 -0.000 1.025) 1.025 13.149 ( 0.000 -0.000 1.025) 1.025 16.504 ( 0.000 -0.000 10.471) 10.471======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.906 ( -3.652 3.652 23.149) 23.718 2.988 ( -10.270 10.270 23.186) 27.359 6.098 ( 4.940 -4.940 37.190) 37.841 7.695 ( -4.562 4.562 -10.621) 12.427 7.795 ( -12.456 12.456 -10.531) 20.523 9.404 ( -1.838 1.838 -62.723) 62.777 13.124 ( 3.114 -3.114 0.797) 4.475 13.151 ( 0.792 -0.792 0.977) 1.486 16.563 ( 5.286 -5.286 11.376) 13.612======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.249 ( -4.287 4.287 19.022) 19.964 3.537 ( -14.451 14.451 20.326) 28.823 6.313 ( 7.939 -7.939 26.716) 28.979 7.745 ( -9.935 9.935 -9.189) 16.788 8.037 ( -17.297 17.297 -12.396) 27.424 8.755 ( -5.931 5.931 -61.644) 62.212 13.023 ( 6.278 -6.278 0.541) 8.894 13.136 ( 1.708 -1.708 1.520) 2.854 16.546 ( 7.873 -7.873 12.906) 17.044======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.523 ( -2.593 2.593 13.893) 14.369 4.096 ( -13.805 13.805 18.742) 27.064 6.368 ( 8.835 -8.835 16.724) 20.876 7.950 ( -15.727 15.727 -6.566) 23.191 7.972 ( -6.708 6.708 -52.046) 52.903 8.553 ( -20.743 20.743 -22.053) 36.700 12.844 ( 9.567 -9.567 0.216) 13.531 13.112 ( 2.569 -2.569 3.142) 4.803 16.512 ( 8.285 -8.285 13.789) 18.095======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.685 ( -0.107 0.107 8.832) 8.833 4.594 ( -9.922 9.922 19.193) 23.776 6.287 ( 9.625 -9.625 5.817) 14.803 7.506 ( -8.757 8.757 -54.031) 55.432 8.317 ( -20.777 20.777 -3.613) 29.604 8.847 ( -21.538 21.538 -16.166) 34.483 12.585 ( 12.913 -12.913 -0.124) 18.262 13.099 ( 2.692 -2.692 5.459) 6.656 16.482 ( 7.893 -7.893 13.237) 17.315======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.741 ( 1.892 -1.892 4.820) 5.513 4.981 ( -2.470 2.470 21.527) 21.808 6.061 ( 8.405 -8.405 -7.318) 13.959 7.166 ( -10.671 10.671 -43.480) 46.024 8.812 ( -24.060 24.060 -1.325) 34.052 9.159 ( -21.436 21.436 -15.413) 34.008 12.245 ( 16.110 -16.110 -0.393) 22.787 13.120 ( 1.635 -1.635 7.100) 7.467 16.444 ( 7.916 -7.916 11.293) 15.902======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.721 ( 3.141 -3.141 2.159) 4.938 5.129 ( 12.794 -12.794 19.318) 26.468 5.818 ( 0.059 -0.059 -11.853) 11.853 6.980 ( -10.791 10.791 -31.852) 35.319 9.382 ( -25.425 25.425 -0.012) 35.956 9.500 ( -22.053 22.053 -12.020) 33.424 11.833 ( 18.884 -18.884 -0.556) 26.712 13.188 ( -0.426 0.426 6.928) 6.954 16.366 ( 8.776 -8.776 8.293) 14.927======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.652 ( 4.112 -4.112 0.642) 5.850 4.828 ( 22.669 -22.669 5.295) 32.494 5.788 ( -1.137 1.137 -1.819) 2.427 6.937 ( -11.055 11.055 -18.200) 23.993 9.913 ( -22.824 22.824 -6.266) 32.881 9.975 ( -25.306 25.306 0.567) 35.792 11.363 ( 20.961 -20.961 -0.648) 29.651 13.293 ( -2.630 2.630 4.577) 5.897 16.224 ( 9.943 -9.943 4.463) 14.753======================= 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 2.25e-05 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.545 ( 5.485 -5.485 0.000) 7.756 4.298 ( 24.716 -24.716 0.000) 34.953 5.729 ( 5.976 -5.976 0.000) 8.451 7.092 ( -11.442 11.442 0.000) 16.182 10.409 ( -22.940 22.940 0.000) 32.443 10.557 ( -24.311 24.311 0.000) 34.381 10.855 ( 22.193 -22.193 0.000) 31.386 13.397 ( -3.473 3.473 0.000) 4.911 16.014 ( 10.083 -10.083 0.000) 14.260======================= 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 2.25e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.134 ( 0.000 -0.000 22.552) 22.552 3.134 ( 0.000 -0.000 22.552) 22.552 6.584 ( 0.000 -0.000 33.615) 33.615 7.515 ( -0.000 0.000 -10.866) 10.866 7.515 ( -0.000 0.000 -10.866) 10.866 8.639 ( -0.000 0.000 -65.180) 65.180 13.167 ( 0.000 -0.000 0.528) 0.528 13.167 ( 0.000 -0.000 0.528) 0.528 16.746 ( 0.000 -0.000 10.191) 10.191======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.405 ( -1.798 1.798 19.557) 19.722 3.489 ( -8.842 8.842 19.793) 23.412 6.805 ( 8.970 -8.970 23.004) 26.270 7.455 ( -5.424 5.424 -9.876) 12.505 7.570 ( -12.034 12.034 -9.247) 19.369 7.920 ( -3.805 3.805 -62.323) 62.554 13.136 ( 3.106 -3.106 0.303) 4.403 13.169 ( 0.309 -0.309 0.602) 0.744 16.814 ( 3.862 -3.862 9.994) 11.389======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.645 ( -1.345 1.345 14.768) 14.890 3.967 ( -13.649 13.649 16.455) 25.365 6.781 ( 10.294 -10.294 13.498) 19.852 7.217 ( -3.499 3.499 -57.569) 57.781 7.550 ( -11.643 11.643 -7.453) 18.074 7.920 ( -17.740 17.740 -8.464) 26.477 13.030 ( 6.319 -6.319 0.066) 8.937 13.171 ( 0.484 -0.484 1.445) 1.598 16.813 ( 5.884 -5.884 9.849) 12.894======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.796 ( 0.451 -0.451 9.362) 9.384 4.478 ( -14.957 14.957 13.806) 25.259 6.586 ( 8.349 -8.349 -16.119) 19.981 6.769 ( -3.263 3.263 -26.159) 26.562 7.823 ( -17.688 17.688 -4.320) 25.384 8.232 ( -17.942 17.942 -9.559) 27.115 12.844 ( 9.658 -9.658 -0.152) 13.660 13.182 ( 0.605 -0.605 2.721) 2.852 16.778 ( 6.522 -6.522 8.912) 12.826======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.845 ( 2.182 -2.182 4.771) 5.682 4.964 ( -13.768 13.768 12.022) 22.883 6.181 ( 5.645 -5.645 -21.853) 23.265 6.609 ( -0.329 0.329 -12.557) 12.566 8.255 ( -22.267 22.267 -1.745) 31.539 8.540 ( -18.825 18.825 -9.879) 28.397 12.579 ( 13.024 -13.024 -0.268) 18.420 13.205 ( 0.516 -0.516 3.415) 3.492 16.717 ( 6.676 -6.676 6.901) 11.695======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.817 ( 3.190 -3.190 1.689) 4.817 5.376 ( -9.849 9.849 10.669) 17.545 5.812 ( 10.977 -10.977 -10.127) 18.534 6.506 ( -4.775 4.775 -13.112) 14.749 8.794 ( -24.887 24.887 -0.356) 35.198 8.897 ( -20.485 20.485 -6.268) 29.640 12.237 ( 16.230 -16.230 -0.224) 22.954 13.236 ( -0.125 0.125 2.630) 2.636 16.621 ( 7.223 -7.223 3.884) 10.928======================= 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 2.25e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.746 ( 3.654 -3.654 0.000) 5.168 5.364 ( 20.185 -20.185 0.000) 28.546 5.678 ( -7.597 7.597 0.000) 10.743 6.586 ( -9.444 9.444 0.000) 13.355 9.353 ( -22.093 22.093 0.000) 31.245 9.383 ( -25.814 25.814 0.000) 36.506 11.826 ( 19.034 -19.034 0.000) 26.918 13.270 ( -1.403 1.403 0.000) 1.984 16.463 ( 8.498 -8.498 0.000) 12.019======================= 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 2.25e-05 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.604 ( 0.000 -0.000 17.709) 17.709 3.604 ( 0.000 -0.000 17.709) 17.709 7.148 ( -0.000 0.000 -61.374) 61.374 7.230 ( 0.000 -0.000 22.134) 22.134 7.277 ( -0.000 0.000 -9.435) 9.435 7.277 ( -0.000 0.000 -9.435) 9.435 13.175 ( 0.000 -0.000 0.154) 0.154 13.175 ( 0.000 -0.000 0.154) 0.154 16.962 ( 0.000 -0.000 8.141) 8.141======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.794 ( -0.260 0.260 13.602) 13.607 3.886 ( -8.028 8.028 13.997) 18.022 6.502 ( -2.119 2.119 -53.005) 53.089 7.085 ( 6.541 -6.541 0.974) 9.302 7.251 ( -6.452 6.452 -7.414) 11.757 7.577 ( -9.355 9.355 6.230) 14.623 13.140 ( 3.150 -3.150 0.022) 4.454 13.180 ( -0.318 0.318 0.358) 0.575 17.012 ( 2.962 -2.962 6.817) 8.002======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.915 ( 0.852 -0.852 8.224) 8.312 4.277 ( -13.363 13.363 9.786) 21.282 6.041 ( -4.629 4.629 -39.476) 40.015 6.954 ( 7.203 -7.203 2.531) 10.496 7.411 ( -13.240 13.240 -4.296) 19.211 7.834 ( -10.550 10.550 -0.593) 14.932 13.029 ( 6.406 -6.406 -0.087) 9.059 13.200 ( -0.677 0.677 0.942) 1.343 16.991 ( 4.785 -4.785 5.272) 8.578======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.945 ( 2.208 -2.208 3.314) 4.553 4.710 ( -15.826 15.826 5.539) 23.057 5.814 ( -6.063 6.063 -20.931) 22.619 6.784 ( 10.031 -10.031 1.883) 14.311 7.755 ( -18.978 18.978 -1.511) 26.881 8.083 ( -13.638 13.638 -3.210) 19.552 12.841 ( 9.747 -9.747 -0.110) 13.785 13.228 ( -0.621 0.621 1.078) 1.390 16.917 ( 5.677 -5.677 3.054) 8.590======================= 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 2.25e-05 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.901 ( 2.996 -2.996 0.000) 4.237 5.112 ( -15.514 15.514 0.000) 21.941 5.819 ( -3.500 3.500 0.000) 4.950 6.543 ( 10.244 -10.244 0.000) 14.488 8.235 ( -22.836 22.836 0.000) 32.296 8.420 ( -17.435 17.435 0.000) 24.657 12.575 ( 13.077 -13.077 0.000) 18.493 13.246 ( -0.258 0.258 0.000) 0.365 16.798 ( 6.253 -6.253 0.000) 8.843======================= 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 2.25e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.932 ( 0.000 -0.000 10.124) 10.124 3.932 ( 0.000 -0.000 10.124) 10.124 5.928 ( -0.000 0.000 -40.530) 40.530 7.095 ( -0.000 0.000 -5.803) 5.803 7.095 ( -0.000 0.000 -5.803) 5.803 7.612 ( 0.000 -0.000 10.923) 10.923 13.176 ( -0.000 0.000 -0.003) 0.003 13.176 ( -0.000 0.000 -0.003) 0.003 17.111 ( 0.000 -0.000 4.528) 4.528======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.014 ( 0.734 -0.734 4.980) 5.087 4.114 ( -7.770 7.770 5.237) 12.172 5.592 ( -2.692 2.692 -21.961) 22.289 7.038 ( 0.958 -0.958 -2.111) 2.508 7.128 ( -7.239 7.239 -2.844) 10.625 7.726 ( -2.123 2.123 4.037) 5.032 13.139 ( 3.192 -3.192 -0.025) 4.514 13.186 ( -0.786 0.786 0.122) 1.119 17.121 ( 2.570 -2.570 2.418) 4.366======================= 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 2.25e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.013 ( 1.711 -1.711 0.000) 2.420 4.396 ( -13.419 13.419 0.000) 18.977 5.555 ( -5.093 5.093 0.000) 7.203 6.971 ( 4.828 -4.828 0.000) 6.827 7.360 ( -13.924 13.924 0.000) 19.692 7.836 ( -6.630 6.630 0.000) 9.376 13.028 ( 6.448 -6.448 0.000) 9.119 13.211 ( -1.152 1.152 0.000) 1.630 17.052 ( 4.452 -4.452 0.000) 6.296======================= 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 2.25e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.053 ( 0.000 -0.000 0.000) 0.000 4.053 ( 0.000 -0.000 0.000) 0.000 5.431 ( 0.000 -0.000 0.000) 0.000 7.025 ( 0.000 -0.000 0.000) 0.000 7.025 ( 0.000 -0.000 0.000) 0.000 7.738 ( 0.000 -0.000 0.000) 0.000 13.176 ( 0.000 -0.000 0.000) 0.000 13.176 ( 0.000 -0.000 0.000) 0.000 17.165 ( 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( 0.000 16.143 26.127) 30.712 1.816 ( 0.000 32.008 19.510) 37.485 3.264 ( 0.000 12.704 56.746) 58.150 8.155 ( -0.000 -4.123 -7.339) 8.418 8.559 ( 0.000 23.983 -3.988) 24.312 12.288 ( -0.000 1.260 -32.754) 32.778 12.898 ( -0.000 -16.230 1.623) 16.311 13.121 ( 0.000 3.148 3.070) 4.397 15.932 ( -0.000 -10.496 5.142) 11.688======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.093 ( -9.741 18.887 23.551) 31.721 2.403 ( -5.677 24.986 17.906) 31.259 4.057 ( -4.749 14.551 47.033) 49.460 8.086 ( -13.839 -5.868 -8.585) 17.310 8.833 ( 0.724 28.982 -1.166) 29.014 11.896 ( -1.676 2.381 -39.763) 39.869 12.700 ( -2.162 -23.771 2.276) 23.978 13.172 ( 7.931 6.100 4.140) 10.828 15.822 ( 6.257 -12.116 5.739) 14.795======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.669 ( -7.086 19.924 18.296) 27.963 2.925 ( -7.712 14.582 19.043) 25.194 4.781 ( -8.262 14.542 35.259) 39.025 8.139 ( -25.369 -6.502 -8.973) 27.684 9.181 ( 1.699 32.243 2.093) 32.355 11.471 ( -4.261 4.171 -45.839) 46.225 12.454 ( -4.657 -30.786 3.108) 31.291 13.164 ( 15.270 6.996 4.009) 17.268 15.669 ( 9.888 -10.681 8.152) 16.683======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.110 ( -2.562 16.445 11.334) 20.136 3.360 ( -3.943 7.808 21.796) 23.486 5.387 ( -10.595 12.386 23.251) 28.395 8.316 ( -35.263 -6.077 -8.438) 36.764 9.578 ( 2.870 34.388 3.643) 34.699 11.039 ( -7.003 6.309 -49.997) 50.877 12.168 ( -6.454 -36.555 3.795) 37.314 13.064 ( 21.077 4.957 3.162) 21.882 15.562 ( 11.189 -6.403 12.085) 17.670======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.379 ( -0.781 9.320 6.849) 11.592 3.689 ( 4.656 5.530 21.844) 23.009 5.842 ( -10.948 8.687 12.428) 18.702 8.614 ( -43.399 -5.526 -7.669) 44.416 9.949 ( 4.439 32.405 -4.064) 32.959 10.658 ( -9.465 11.150 -45.181) 47.489 11.850 ( -7.091 -39.802 4.292) 40.656 12.879 ( 23.853 2.096 4.110) 24.295 15.540 ( 11.760 -2.072 15.008) 19.179======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.517 ( 0.616 3.801 4.259) 5.741 3.882 ( 12.159 3.085 19.934) 23.552 6.124 ( -8.579 4.393 3.448) 10.237 8.996 ( -48.583 -5.655 -8.510) 49.646 9.927 ( -1.500 13.624 -40.393) 42.655 10.660 ( -4.342 28.398 -10.833) 30.703 11.521 ( -5.744 -37.398 4.201) 38.069 12.692 ( 22.234 0.522 8.722) 23.890 15.568 ( 12.817 -0.078 15.511) 20.121======================= 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 2.25e-05 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.560 ( 2.288 0.000 2.288) 3.236 3.944 ( 16.965 0.000 16.965) 23.992 6.220 ( -3.612 0.000 -3.612) 5.107 9.293 ( -31.576 0.000 -31.576) 44.655 9.666 ( -24.076 -0.000 -24.076) 34.049 10.867 ( -4.124 -0.000 -4.124) 5.832 11.303 ( 0.541 0.000 0.541) 0.765 12.612 ( 16.106 0.000 16.106) 22.777 15.585 ( 14.351 0.000 14.351) 20.295======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.137 ( 0.000 14.256 26.478) 30.072 2.288 ( 0.000 23.283 21.115) 31.431 4.527 ( 0.000 2.401 51.198) 51.254 7.955 ( -0.000 -4.312 -9.678) 10.595 8.408 ( 0.000 30.851 -8.333) 31.956 11.358 ( -0.000 1.917 -47.225) 47.264 12.938 ( -0.000 -15.746 1.709) 15.838 13.186 ( 0.000 5.413 2.345) 5.899 16.109 ( -0.000 -12.736 9.746) 16.037======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.634 ( -1.552 17.718 22.598) 28.757 2.834 ( -10.470 19.081 19.731) 29.377 5.096 ( -0.442 2.123 41.588) 41.645 7.865 ( -14.771 -6.144 -10.301) 19.028 8.727 ( 0.090 38.957 -7.145) 39.606 10.819 ( -2.023 3.484 -52.805) 52.959 12.751 ( -2.806 -22.979 2.056) 23.241 13.246 ( 7.465 7.410 2.190) 10.744 16.038 ( 5.912 -14.111 12.193) 19.563======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.064 ( -0.628 15.155 16.035) 22.072 3.400 ( -11.046 14.174 21.549) 28.059 5.543 ( -1.288 1.960 29.689) 29.782 7.917 ( -27.654 -6.897 -9.982) 30.199 9.119 ( 1.476 42.850 -6.784) 43.409 10.279 ( -5.349 6.006 -56.184) 56.756 12.519 ( -5.080 -29.449 2.464) 29.986 13.228 ( 13.980 6.799 1.967) 15.670 15.956 ( 8.965 -11.757 15.354) 21.315======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.367 ( -0.224 9.328 11.018) 14.438 3.886 ( -3.158 10.008 23.053) 25.329 5.859 ( -3.368 1.416 17.100) 17.486 8.110 ( -38.459 -6.998 -9.381) 40.200 9.431 ( 4.272 34.118 -24.297) 42.102 9.871 ( -9.497 19.261 -40.865) 46.164 12.245 ( -6.238 -34.485 2.802) 35.156 13.133 ( 18.431 4.561 3.389) 19.287 15.924 ( 10.123 -7.774 17.551) 21.702======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.546 ( 0.939 4.241 7.315) 8.508 4.225 ( 6.815 4.759 24.046) 25.442 6.051 ( -5.116 0.729 5.451) 7.511 8.402 ( -45.386 -7.252 -12.373) 47.598 9.168 ( -6.133 13.810 -51.042) 53.232 10.087 ( -1.107 42.162 -11.787) 43.792 11.931 ( -5.819 -37.175 2.671) 37.722 13.013 ( 19.272 2.914 7.416) 20.854 15.937 ( 10.950 -4.929 17.670) 21.364======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.621 ( 2.557 0.825 4.489) 5.231 4.392 ( 14.976 -1.727 23.450) 27.878 6.120 ( -4.258 0.206 -3.838) 5.736 8.510 ( -23.538 3.357 -43.797) 49.835 9.037 ( -37.297 0.441 -19.002) 41.861 10.455 ( 2.459 43.193 -9.918) 44.386 11.581 ( -3.204 -35.962 1.228) 36.125 12.953 ( 15.760 2.662 12.630) 20.371 15.949 ( 12.258 -4.045 16.150) 20.675======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.616 ( 4.224 -1.773 2.395) 5.169 4.376 ( 20.296 -8.574 19.033) 29.115 6.069 ( -0.097 -0.507 -8.856) 8.871 8.208 ( -11.871 9.260 -49.401) 51.644 9.406 ( -53.033 -7.585 -7.486) 54.094 10.762 ( 2.630 24.033 -5.110) 24.711 11.239 ( 1.644 -15.624 -3.975) 16.205 13.008 ( 9.645 3.064 16.121) 19.034 15.925 ( 13.919 -3.976 13.858) 20.040======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.538 ( 5.963 -4.958 1.071) 7.829 4.158 ( 23.252 -14.357 9.874) 29.056 5.910 ( 7.353 -2.407 -8.326) 11.366 7.912 ( -10.334 9.617 -41.804) 44.123 9.860 ( -52.992 -9.841 -4.123) 54.055 10.611 ( -0.131 -32.444 -0.102) 32.445 11.326 ( 5.056 41.485 -9.023) 42.755 13.156 ( 4.079 2.600 16.282) 16.985 15.861 ( 15.076 -2.796 11.284) 19.037======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.382 ( 8.326 -10.065 0.853) 13.090 3.745 ( 24.471 -17.678 -0.495) 30.192 5.642 ( 17.621 -6.005 -5.107) 19.304 7.722 ( -10.425 9.583 -30.262) 33.411 10.063 ( -2.660 -34.680 4.830) 35.115 10.449 ( -47.668 -9.823 -7.969) 49.318 11.683 ( 4.171 42.243 -5.894) 42.856 13.318 ( 1.263 -0.110 13.205) 13.266 15.790 ( 14.437 1.096 8.488) 16.783======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.105 ( 16.655 -20.439 2.292) 26.465 3.222 ( 19.659 -15.311 -6.805) 25.831 5.237 ( 28.846 -9.923 -2.595) 30.615 7.685 ( -10.608 9.144 -15.715) 21.050 9.638 ( 3.725 -36.621 1.594) 36.844 10.915 ( -51.141 -4.642 -3.063) 51.442 12.052 ( 3.189 37.135 -2.825) 37.379 13.399 ( 1.742 -4.425 7.422) 8.815 15.764 ( 11.450 7.079 5.028) 14.370======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.574 ( 25.513 -22.407 -0.000) 33.956 2.821 ( 14.218 -19.870 0.000) 24.433 4.693 ( 39.075 -12.803 -0.000) 41.119 7.813 ( -9.947 7.847 0.000) 12.669 9.206 ( 1.461 -33.768 0.000) 33.800 11.419 ( -46.081 -3.140 0.000) 46.188 12.397 ( 2.470 30.754 -0.000) 30.853 13.343 ( 3.540 -7.036 0.000) 7.876 15.795 ( 7.892 11.568 -0.000) 14.004======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.738 ( 0.000 13.516 25.161) 28.561 2.782 ( 0.000 15.297 21.252) 26.185 5.605 ( 0.000 -4.340 41.513) 41.739 7.715 ( -0.000 -4.555 -10.948) 11.858 8.194 ( 0.000 33.661 -9.785) 35.054 10.124 ( -0.000 2.753 -58.634) 58.698 12.974 ( -0.000 -15.110 1.365) 15.172 13.227 ( 0.000 6.220 1.214) 6.337 16.365 ( 0.000 -11.059 11.981) 16.305======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.119 ( 2.942 13.027 19.241) 23.422 3.316 ( -12.560 16.649 21.370) 29.860 5.952 ( 3.249 -6.084 31.971) 32.707 7.617 ( -16.191 -6.523 -10.936) 20.598 8.530 ( 0.917 42.691 -9.505) 43.746 9.484 ( -2.891 5.016 -61.369) 61.642 12.793 ( -2.911 -21.974 1.533) 22.219 13.281 ( 6.865 7.625 1.139) 10.323 16.350 ( 4.714 -11.795 13.950) 18.866======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.417 ( 1.353 8.586 14.287) 16.723 3.896 ( -11.150 16.231 20.754) 28.610 6.134 ( 4.907 -7.124 21.110) 22.814 7.681 ( -29.948 -7.702 -10.509) 32.660 8.753 ( 3.737 22.678 -42.821) 48.599 9.065 ( -7.436 32.175 -28.465) 43.598 12.568 ( -4.905 -27.997 1.730) 28.476 13.274 ( 12.431 7.420 2.193) 14.642 16.324 ( 7.009 -9.964 15.403) 19.638======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.612 ( 1.766 4.191 9.841) 10.841 4.406 ( -4.722 12.978 21.352) 25.430 6.171 ( 4.077 -7.953 9.821) 13.279 7.836 ( -35.173 -7.249 -19.487) 40.858 8.344 ( -10.908 10.894 -47.571) 50.007 9.416 ( 0.494 47.566 -12.277) 49.127 12.297 ( -5.431 -32.656 1.697) 33.148 13.230 ( 15.529 6.721 4.837) 17.599 16.315 ( 7.956 -7.614 15.317) 18.865======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.705 ( 3.203 1.146 6.127) 7.008 4.779 ( 4.717 5.859 23.265) 24.450 6.091 ( 2.153 -6.725 -2.207) 7.398 7.688 ( -15.476 6.594 -47.992) 50.854 8.395 ( -43.115 -3.317 -13.202) 45.212 9.819 ( 3.887 49.902 -11.104) 51.270 11.974 ( -4.082 -35.569 1.117) 35.820 13.199 ( 15.150 6.453 7.995) 18.305 16.308 ( 8.824 -6.261 13.737) 17.486======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.715 ( 4.694 -0.716 3.360) 5.817 4.931 ( 15.612 -6.866 21.979) 27.820 5.951 ( -0.344 -0.689 -10.244) 10.273 7.410 ( -12.286 10.369 -42.948) 45.859 8.779 ( -53.809 -8.106 -8.150) 55.023 10.231 ( 5.555 50.323 -8.358) 51.314 11.593 ( -1.198 -36.642 0.006) 36.661 13.223 ( 11.589 6.637 9.772) 16.549 16.273 ( 10.317 -5.971 11.208) 16.362======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.663 ( 5.953 -2.304 1.572) 6.574 4.743 ( 22.123 -19.011 10.524) 31.010 5.877 ( 2.241 4.054 -5.305) 7.043 7.231 ( -11.320 10.738 -32.330) 35.898 9.247 ( -57.468 -8.724 -5.740) 58.409 10.658 ( 5.388 44.643 -3.283) 45.087 11.163 ( 2.057 -32.814 -2.367) 32.964 13.306 ( 6.536 6.552 9.054) 12.947 16.186 ( 12.344 -5.649 8.055) 15.785======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.560 ( 7.302 -4.503 0.636) 8.603 4.283 ( 23.808 -23.914 1.330) 33.770 5.808 ( 11.095 0.849 -0.658) 11.147 7.192 ( -11.456 10.809 -17.662) 23.665 9.771 ( -57.359 -7.501 -2.541) 57.903 10.634 ( 4.055 -37.574 1.282) 37.814 11.161 ( 4.610 46.042 -4.286) 46.471 13.414 ( 2.144 4.915 5.723) 7.843 16.049 ( 13.994 -3.663 4.336) 15.101======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.400 ( 9.104 -7.916 -0.000) 12.065 3.715 ( 24.692 -25.165 0.000) 35.256 5.598 ( 20.627 -4.671 -0.000) 21.149 7.347 ( -11.513 10.422 0.000) 15.529 10.136 ( 4.881 -38.580 0.000) 38.887 10.337 ( -55.250 -5.712 0.000) 55.544 11.611 ( 3.733 42.764 -0.000) 42.927 13.473 ( 0.388 0.768 -0.000) 0.860 15.893 ( 13.863 1.076 -0.000) 13.905======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.257 ( 0.000 9.142 19.465) 21.505 3.291 ( 0.000 13.158 22.395) 25.975 6.434 ( 0.000 -9.573 29.754) 31.257 7.456 ( -0.000 -4.955 -11.245) 12.289 7.972 ( 0.000 34.941 -8.971) 36.074 8.685 ( -0.000 3.875 -64.411) 64.527 13.000 ( -0.000 -14.434 0.862) 14.459 13.248 ( 0.000 6.446 0.678) 6.482 16.643 ( 0.000 -8.348 11.588) 14.282======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.527 ( 2.931 7.140 15.837) 17.617 3.794 ( -10.580 16.971 19.297) 27.791 6.564 ( 6.896 -11.003 20.646) 24.391 7.362 ( -17.885 -7.295 -11.622) 22.543 8.004 ( 0.325 8.572 -58.710) 59.334 8.345 ( -2.453 40.958 -11.253) 42.547 12.822 ( -2.801 -20.988 0.973) 21.196 13.307 ( 6.198 8.372 1.177) 10.483 16.655 ( 3.436 -9.061 11.928) 15.368======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.715 ( 2.761 3.765 11.214) 12.147 4.340 ( -11.097 18.178 17.128) 27.331 6.514 ( 9.667 -12.851 11.616) 19.838 7.267 ( -13.479 -0.480 -41.137) 43.292 7.634 ( -22.747 1.926 -23.971) 33.102 8.747 ( 1.346 46.606 -9.736) 47.631 12.599 ( -4.419 -26.752 1.002) 27.133 13.331 ( 10.828 9.329 2.629) 14.533 16.639 ( 5.095 -8.335 11.437) 15.042======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.809 ( 3.880 1.136 6.860) 7.963 4.849 ( -7.963 16.637 16.299) 24.615 6.300 ( 11.461 -14.507 -0.503) 18.495 6.919 ( -10.443 7.745 -42.056) 44.020 7.831 ( -40.952 -6.329 -8.840) 42.371 9.164 ( 4.260 50.207 -9.092) 51.201 12.325 ( -4.334 -31.355 0.750) 31.662 13.341 ( 13.093 9.564 4.308) 16.776 16.609 ( 5.883 -7.341 9.808) 13.590======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.818 ( 5.209 -0.345 3.480) 6.274 5.264 ( -0.934 10.340 17.434) 20.291 5.938 ( 10.060 -11.986 -10.697) 18.955 6.732 ( -10.632 8.564 -29.000) 32.053 8.185 ( -50.522 -9.169 -6.458) 51.752 9.609 ( 5.908 52.648 -6.490) 53.375 11.989 ( -2.654 -34.698 0.292) 34.800 13.354 ( 12.615 9.391 4.915) 16.477 16.554 ( 6.905 -6.805 7.239) 12.099======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.770 ( 6.111 -1.200 1.260) 6.354 5.313 ( 18.738 -18.180 7.906) 27.279 5.749 ( -2.004 9.434 -3.392) 10.224 6.685 ( -10.694 9.662 -17.797) 22.901 8.636 ( -56.106 -9.582 -3.588) 57.031 10.097 ( 5.980 52.915 -2.935) 53.332 11.590 ( -0.061 -37.013 -0.118) 37.014 13.381 ( 9.730 8.955 3.562) 13.695 16.451 ( 8.861 -6.669 3.937) 11.768======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.683 ( 6.684 -2.249 -0.000) 7.052 4.843 ( 22.105 -24.349 0.000) 32.887 5.849 ( 4.069 7.309 -0.000) 8.365 6.824 ( -11.540 10.847 0.000) 15.837 9.174 ( -58.173 -8.528 0.000) 58.795 10.620 ( 5.308 51.072 -0.000) 51.348 11.135 ( 2.532 -38.615 0.000) 38.698 13.412 ( 5.602 7.806 -0.000) 9.608 16.281 ( 11.597 -6.060 -0.000) 13.085======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.666 ( 0.000 4.549 15.447) 16.103 3.760 ( 0.000 13.033 17.693) 21.975 6.966 ( 0.000 -11.110 15.709) 19.241 7.124 ( -0.000 -2.947 -38.089) 38.203 7.297 ( -0.000 2.672 -32.309) 32.419 7.808 ( 0.000 33.206 -4.342) 33.489 13.014 ( -0.000 -13.825 0.423) 13.832 13.261 ( 0.000 7.033 0.509) 7.051 16.885 ( 0.000 -6.303 8.992) 10.981======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.841 ( 2.920 2.888 10.919) 11.666 4.186 ( -8.900 17.527 14.048) 24.161 6.593 ( -2.447 5.335 -50.330) 50.671 6.891 ( 9.778 -11.036 6.954) 16.302 7.241 ( -20.515 -5.134 -5.890) 21.953 8.170 ( 1.089 39.101 -5.271) 39.470 12.839 ( -2.622 -20.201 0.494) 20.376 13.335 ( 5.521 9.712 1.105) 11.226 16.886 ( 2.524 -7.391 7.806) 11.042======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.921 ( 4.091 0.931 6.257) 7.534 4.666 ( -11.192 19.788 10.489) 25.037 6.186 ( -2.643 7.249 -37.195) 37.987 6.713 ( 7.080 -13.155 3.514) 15.348 7.412 ( -31.433 -7.825 -4.205) 32.664 8.566 ( 3.777 45.463 -5.544) 45.956 12.615 ( -3.868 -25.911 0.412) 26.202 13.385 ( 9.546 11.186 1.814) 14.817 16.842 ( 3.823 -7.523 5.948) 10.325======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.919 ( 5.321 -0.228 2.466) 5.869 5.126 ( -10.575 19.733 6.751) 23.384 5.953 ( 0.815 3.709 -17.430) 17.839 6.506 ( 4.393 -11.692 -1.554) 12.586 7.695 ( -42.848 -9.990 -3.108) 44.106 9.016 ( 5.645 50.750 -3.338) 51.172 12.335 ( -3.565 -30.670 0.187) 30.877 13.413 ( 11.731 11.294 1.693) 16.371 16.762 ( 4.684 -7.228 3.331) 9.235======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.860 ( 6.017 -0.744 -0.000) 6.063 5.497 ( -7.851 17.480 -0.000) 19.162 5.753 ( 12.768 -12.035 -0.000) 17.546 6.408 ( -5.293 1.395 0.000) 5.474 8.105 ( -51.386 -10.376 0.000) 52.423 9.533 ( 6.163 53.283 -0.000) 53.638 11.992 ( -2.114 -34.407 0.000) 34.472 13.413 ( 11.783 10.438 -0.000) 15.742 16.638 ( 6.162 -6.950 0.000) 9.288======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.952 ( 0.000 1.468 8.807) 8.928 4.090 ( 0.000 13.208 10.272) 16.732 5.985 ( -0.000 4.882 -39.898) 40.196 7.043 ( -0.000 -4.456 -6.165) 7.607 7.162 ( 0.000 -1.301 2.603) 2.910 7.790 ( 0.000 21.391 1.932) 21.478 13.021 ( -0.000 -13.399 0.149) 13.400 13.271 ( 0.000 7.802 0.307) 7.808 17.048 ( -0.000 -5.253 4.886) 7.174======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.017 ( 3.179 0.622 3.960) 5.116 4.419 ( -8.113 18.198 5.506) 20.671 5.712 ( -2.360 7.523 -21.461) 22.863 6.921 ( 1.126 -8.330 -1.241) 8.497 7.216 ( -12.798 -6.209 0.819) 14.248 8.095 ( 2.233 33.771 -1.425) 33.875 12.846 ( -2.472 -19.761 0.143) 19.916 13.354 ( 5.060 10.717 0.457) 11.861 17.009 ( 2.079 -6.715 2.701) 7.530======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.995 ( 4.675 -0.005 -0.000) 4.675 4.795 ( -11.224 20.675 -0.000) 23.525 5.721 ( -3.724 8.841 -0.000) 9.593 6.751 ( 6.290 -13.494 0.000) 14.888 7.367 ( -29.822 -9.594 0.000) 31.327 8.501 ( 4.557 44.636 -0.000) 44.868 12.620 ( -3.624 -25.612 0.000) 25.867 13.407 ( 9.049 11.914 -0.000) 14.961 16.911 ( 3.388 -7.304 0.000) 8.052======================= 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 2.25e-05 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.057 ( 0.000 0.326 0.000) 0.326 4.213 ( 0.000 13.470 0.000) 13.470 5.495 ( 0.000 5.450 0.000) 5.450 6.969 ( -0.000 -4.799 0.000) 4.799 7.177 ( 0.000 5.361 0.000) 5.361 7.825 ( 0.000 14.103 0.000) 14.103 13.022 ( -0.000 -13.245 0.000) 13.245 13.274 ( 0.000 8.150 0.000) 8.150 17.105 ( -0.000 -4.952 0.000) 4.952======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.147 ( 0.000 14.142 14.144) 20.001 3.160 ( 0.000 21.990 24.754) 33.110 5.542 ( 0.000 -0.294 33.374) 33.376 7.565 ( -0.000 -8.156 -11.275) 13.916 9.146 ( 0.000 44.839 -5.807) 45.214 10.213 ( -0.000 4.765 -57.302) 57.500 12.454 ( -0.000 -29.672 2.340) 29.764 13.394 ( 0.000 6.789 1.292) 6.910 16.068 ( 0.000 -12.439 14.392) 19.022======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.404 ( 2.671 9.737 11.825) 15.549 3.751 ( -6.266 21.260 23.189) 32.078 5.847 ( 1.215 -2.918 23.232) 23.446 7.429 ( -16.974 -9.418 -11.343) 22.483 9.543 ( 5.188 27.285 -32.946) 43.091 9.683 ( -6.811 26.748 -32.325) 42.506 12.123 ( -3.125 -35.672 2.851) 35.922 13.432 ( 6.689 3.794 1.718) 7.879 16.099 ( 4.201 -7.874 15.918) 18.249======================= 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 2.25e-05 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.584 ( 2.061 5.186 9.015) 10.602 4.298 ( -0.781 18.656 22.996) 29.623 5.988 ( 0.444 -5.502 11.944) 13.158 7.472 ( -31.599 -9.966 -11.179) 34.969 9.038 ( -4.620 9.365 -58.947) 59.865 10.098 ( 1.072 47.085 -6.874) 47.596 11.771 ( -6.128 -40.340 3.320) 40.938 13.384 ( 11.500 0.900 4.573) 12.409 16.154 ( 7.039 -3.416 15.634) 17.483======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.687 ( 2.898 2.059 6.679) 7.566 4.699 ( 9.892 12.085 23.050) 27.843 6.013 ( -3.588 -5.332 1.434) 6.585 7.641 ( -40.432 -9.385 -14.242) 43.883 8.573 ( -10.377 9.393 -53.493) 55.294 10.527 ( 3.215 44.271 -7.030) 44.941 11.416 ( -8.570 -41.077 2.816) 42.056 13.315 ( 13.567 -0.242 8.888) 16.221 16.208 ( 9.333 -0.929 13.868) 16.742======================= 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 2.25e-05 Number of triplets: 1034Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.721 ( 4.598 0.000 4.598) 6.503 4.850 ( 19.891 0.000 19.891) 28.130 6.007 ( -4.989 0.000 -4.989) 7.055 7.775 ( -31.188 0.000 -31.188) 44.107 8.341 ( -30.258 0.000 -30.258) 42.791 10.796 ( -0.063 -0.000 -0.063) 0.088 11.171 ( -5.036 0.000 -5.036) 7.121 13.285 ( 12.497 0.000 12.497) 17.674 16.230 ( 11.590 -0.000 11.590) 16.390======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.474 ( 0.000 8.259 13.848) 16.124 3.707 ( 0.000 21.846 22.224) 31.163 6.216 ( 0.000 -8.915 24.612) 26.177 7.297 ( -0.000 -8.507 -11.776) 14.528 8.808 ( -0.000 6.567 -62.726) 63.069 8.970 ( 0.000 48.561 -8.735) 49.341 12.503 ( -0.000 -28.393 1.832) 28.452 13.423 ( 0.000 7.340 1.475) 7.487 16.409 ( 0.000 -10.349 14.254) 17.614======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.672 ( 2.517 4.702 11.041) 12.261 4.258 ( -5.675 22.554 20.262) 30.845 6.298 ( 5.400 -11.952 15.604) 20.384 7.162 ( -18.133 -9.658 -11.881) 23.732 8.196 ( -3.088 8.739 -59.826) 60.540 9.440 ( 0.816 50.507 -9.198) 51.344 12.181 ( -3.099 -34.141 2.149) 34.349 13.491 ( 6.002 6.110 3.328) 9.188 16.448 ( 3.094 -7.520 13.445) 15.713======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.787 ( 3.479 2.138 8.176) 9.139 4.793 ( -2.895 20.440 19.365) 28.305 6.193 ( 6.608 -14.500 5.815) 16.962 7.165 ( -26.174 -7.625 -18.839) 33.138 7.749 ( -13.140 7.695 -46.212) 48.656 9.900 ( 2.666 50.755 -9.165) 51.645 11.834 ( -5.724 -38.866 2.183) 39.346 13.513 ( 10.213 5.079 5.964) 12.871 16.473 ( 5.076 -4.985 11.473) 13.500======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.832 ( 5.042 0.621 5.439) 7.443 5.206 ( 6.757 11.843 20.168) 24.345 5.974 ( 3.526 -11.245 -4.927) 12.773 7.079 ( -17.502 4.786 -34.824) 39.267 7.686 ( -36.421 -4.566 -19.124) 41.389 10.344 ( 4.024 49.332 -7.575) 50.072 11.464 ( -7.347 -41.868 1.443) 42.532 13.519 ( 11.916 4.555 7.800) 14.952 16.475 ( 6.837 -3.378 8.948) 11.757======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.814 ( 6.747 -0.374 3.135) 7.449 5.231 ( 19.706 -14.663 10.569) 26.740 5.887 ( -1.235 9.595 -2.825) 10.078 6.954 ( -12.953 9.924 -30.509) 34.599 7.959 ( -51.158 -9.861 -8.963) 52.865 10.763 ( 3.569 36.415 -2.199) 36.656 11.081 ( -6.787 -33.460 -2.264) 34.216 13.527 ( 10.827 4.091 7.595) 13.844 16.440 ( 9.095 -2.204 6.284) 11.272======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.742 ( 8.233 -1.674 1.466) 8.529 4.804 ( 20.978 -23.804 0.291) 31.731 6.016 ( 6.762 12.254 3.081) 14.331 6.925 ( -11.655 10.626 -18.402) 24.236 8.411 ( -58.288 -9.669 -3.706) 59.200 10.588 ( -6.455 -46.675 1.667) 47.149 11.258 ( 3.676 44.705 -4.036) 45.037 13.535 ( 7.563 2.874 4.941) 9.480 16.359 ( 11.945 -0.366 3.406) 12.427======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.616 ( 9.619 -4.102 -0.000) 10.457 4.262 ( 22.281 -25.228 0.000) 33.659 6.023 ( 15.736 7.833 -0.000) 17.577 7.074 ( -11.947 10.463 0.000) 15.881 8.980 ( -60.642 -8.067 0.000) 61.176 10.113 ( -5.691 -48.264 0.000) 48.598 11.694 ( 3.358 41.089 -0.000) 41.226 13.520 ( 3.836 0.151 -0.000) 3.839 16.238 ( 14.623 3.094 -0.000) 14.947======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.772 ( 0.000 3.925 11.508) 12.159 4.175 ( 0.000 21.959 17.843) 28.295 6.680 ( 0.000 -13.955 15.516) 20.868 7.000 ( -0.000 -7.469 -17.392) 18.928 7.413 ( -0.000 7.054 -51.859) 52.336 8.768 ( 0.000 47.890 -8.194) 48.586 12.538 ( -0.000 -27.223 1.213) 27.250 13.464 ( 0.000 9.382 1.978) 9.588 16.700 ( 0.000 -8.697 10.532) 13.659======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.899 ( 2.944 1.869 8.174) 8.887 4.672 ( -5.518 23.666 15.033) 28.574 6.564 ( 10.246 -16.873 6.708) 20.849 6.711 ( -6.172 2.751 -36.734) 37.351 7.118 ( -19.188 -3.171 -19.856) 27.794 9.236 ( 1.670 50.397 -7.763) 51.019 12.221 ( -2.904 -32.918 1.308) 33.071 13.572 ( 5.490 9.507 3.249) 11.449 16.703 ( 2.107 -7.515 8.427) 11.486======================= 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 2.25e-05 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.944 ( 4.935 0.811 4.943) 7.032 5.170 ( -5.316 23.116 12.518) 26.820 6.214 ( 12.595 -13.123 -9.634) 20.583 6.497 ( -8.957 2.476 -21.752) 23.654 7.193 ( -33.265 -9.721 -9.450) 35.922 9.717 ( 3.271 51.445 -5.983) 51.895 11.872 ( -5.139 -37.907 1.057) 38.268 13.633 ( 9.468 8.868 3.900) 13.546 16.675 ( 3.479 -6.084 5.836) 9.120======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.923 ( 6.604 0.339 2.132) 6.948 5.589 ( 0.898 16.267 11.262) 19.805 5.805 ( 11.349 -13.096 -7.401) 18.843 6.442 ( -10.232 6.357 -15.187) 19.384 7.438 ( -45.035 -11.513 -5.010) 46.753 10.215 ( 4.055 50.976 -3.013) 51.225 11.485 ( -6.444 -42.012 0.450) 42.506 13.648 ( 11.218 7.562 2.959) 13.848 16.615 ( 5.192 -4.615 3.034) 7.580======================= 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 2.25e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.853 ( 7.664 -0.193 -0.000) 7.666 5.314 ( 18.460 -23.492 0.000) 29.877 5.912 ( 1.392 18.059 -0.000) 18.113 6.561 ( -11.174 9.588 0.000) 14.724 7.854 ( -53.786 -10.954 0.000) 54.890 10.731 ( 4.128 49.025 -0.000) 49.198 11.058 ( -6.848 -45.316 0.000) 45.831 13.617 ( 10.374 5.636 -0.000) 11.806 16.513 ( 8.061 -2.900 -0.000) 8.567======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.987 ( 0.000 1.328 6.668) 6.798 4.514 ( -0.000 22.580 10.862) 25.056 6.145 ( -0.000 8.590 -37.735) 38.701 6.897 ( -0.000 -7.858 -7.694) 10.997 6.941 ( 0.000 -15.770 7.235) 17.350 8.613 ( -0.000 45.516 -4.831) 45.772 12.559 ( 0.000 -26.398 0.594) 26.405 13.506 ( -0.000 11.483 1.403) 11.569 16.887 ( 0.000 -8.010 5.473) 9.701======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.032 ( 3.399 0.644 3.048) 4.611 4.929 ( -5.252 25.086 6.444) 26.428 5.928 ( -1.372 10.637 -20.436) 23.080 6.645 ( 7.080 -16.053 0.416) 17.550 6.946 ( -20.747 -14.175 -1.694) 25.184 9.107 ( 2.028 49.673 -2.996) 49.804 12.241 ( -2.722 -32.235 0.436) 32.352 13.627 ( 5.205 11.707 1.306) 12.878 16.834 ( 1.544 -7.700 2.834) 8.349======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.003 ( 5.568 0.504 -0.000) 5.591 5.330 ( -5.979 24.945 -0.000) 25.652 5.927 ( 2.328 6.507 -0.000) 6.911 6.378 ( 3.161 -16.428 0.000) 16.730 7.089 ( -34.225 -13.159 0.000) 36.668 9.645 ( 3.394 51.525 -0.000) 51.636 11.884 ( -4.874 -37.563 0.000) 37.878 13.680 ( 9.221 10.280 -0.000) 13.810 16.742 ( 2.876 -6.495 0.000) 7.103======================= 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 2.25e-05 Number of triplets: 589Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.066 ( 0.000 0.448 0.000) 0.448 4.648 ( 0.000 23.306 0.000) 23.306 5.675 ( 0.000 9.821 0.000) 9.821 6.808 ( -0.000 -8.913 0.000) 8.913 7.024 ( -0.000 -15.918 0.000) 15.918 8.555 ( 0.000 44.184 0.000) 44.184 12.566 ( -0.000 -26.100 0.000) 26.100 13.523 ( 0.000 12.330 0.000) 12.330 16.951 ( -0.000 -7.861 0.000) 7.861======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.835 ( 0.000 1.575 8.957) 9.094 4.735 ( -0.000 25.482 18.321) 31.384 6.320 ( -0.000 -16.898 9.961) 19.616 6.794 ( 0.000 -9.918 -12.573) 16.014 7.611 ( 0.000 9.760 -54.958) 55.818 9.932 ( 0.000 50.871 -8.716) 51.613 11.763 ( 0.000 -39.440 2.469) 39.517 13.635 ( -0.000 4.076 5.508) 6.852 16.533 ( -0.000 -4.670 10.443) 11.440======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.924 ( 2.381 0.394 7.016) 7.420 5.242 ( -1.439 24.623 16.519) 29.685 6.123 ( 7.488 -20.536 2.678) 22.022 6.637 ( -15.310 -8.061 -14.514) 22.584 7.192 ( -8.862 8.678 -42.715) 44.480 10.410 ( 1.553 49.390 -7.584) 49.993 11.328 ( -3.387 -43.653 2.393) 43.850 13.717 ( 4.543 2.016 7.195) 8.745 16.582 ( 2.327 -2.158 7.226) 7.892======================= 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 2.25e-05 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.954 ( 4.752 0.000 4.752) 6.720 5.625 ( 12.324 0.000 12.324) 17.429 5.840 ( -1.050 -0.000 -1.050) 1.485 6.593 ( -18.385 0.000 -18.385) 26.000 7.048 ( -23.919 -0.000 -23.919) 33.827 10.815 ( 0.609 -0.000 0.609) 0.862 10.937 ( -4.233 0.000 -4.233) 5.986 13.744 ( 7.031 0.000 7.031) 9.943 16.598 ( 4.525 -0.000 4.525) 6.399======================= 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 2.25e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.009 ( 0.000 0.528 5.550) 5.575 5.094 ( -0.000 26.600 12.175) 29.254 6.348 ( -0.000 6.806 -29.261) 30.042 6.488 ( -0.000 -22.618 4.694) 23.100 6.715 ( 0.000 -5.686 -15.636) 16.637 9.755 ( 0.000 51.000 -5.842) 51.333 11.807 ( 0.000 -38.267 1.305) 38.289 13.747 ( -0.000 8.052 3.686) 8.855 16.715 ( -0.000 -5.935 5.208) 7.896======================= 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 2.25e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.043 ( 3.053 0.251 2.808) 4.155 5.543 ( -1.989 27.122 8.438) 28.474 6.109 ( 11.876 -11.266 -7.687) 18.084 6.239 ( -5.273 -3.481 -8.669) 10.727 6.643 ( -22.430 -10.425 -8.142) 26.040 10.280 ( 1.446 49.959 -3.091) 50.076 11.366 ( -2.965 -42.927 0.833) 43.037 13.837 ( 4.408 5.257 2.792) 7.407 16.693 ( 1.622 -3.607 2.358) 4.604======================= 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 2.25e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.012 ( 5.453 0.203 -0.000) 5.456 5.696 ( 14.401 -23.644 0.000) 27.685 5.923 ( -0.123 25.618 -0.000) 25.618 6.310 ( -10.160 7.275 0.000) 12.496 6.797 ( -34.871 -11.001 0.000) 36.565 10.806 ( 2.247 47.549 -0.000) 47.602 10.901 ( -5.578 -46.780 0.000) 47.111 13.828 ( 6.913 1.637 -0.000) 7.104 16.650 ( 3.803 -0.776 -0.000) 3.882======================= 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 2.25e-05 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.076 ( 0.000 0.308 0.000) 0.308 5.254 ( 0.000 28.223 0.000) 28.223 5.934 ( 0.000 12.084 0.000) 12.084 6.542 ( -0.000 -24.613 0.000) 24.613 6.568 ( -0.000 -11.450 0.000) 11.450 9.685 ( 0.000 50.889 0.000) 50.889 11.822 ( -0.000 -37.842 0.000) 37.842 13.791 ( 0.000 9.561 0.000) 9.561 16.775 ( -0.000 -6.437 0.000) 6.437======================= 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 2.25e-05 Number of triplets: 299Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.079 ( 0.000 -0.000 0.000) 0.000 5.919 ( -0.000 -28.502 0.000) 28.502 5.919 ( 0.000 28.502 -0.000) 28.502 6.157 ( -0.000 -0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 10.832 ( -0.000 -47.015 0.000) 47.015 10.832 ( 0.000 47.015 0.000) 47.015 13.911 ( -0.000 -0.000 0.000) 0.000 16.693 ( 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 6283.828 6283.828 6283.828 -0.000 -0.000 0.000 3/36864 20.0 3322.040 3322.040 3322.040 -0.000 -0.000 0.000 3/36864 30.0 1167.077 1167.077 1167.077 -0.000 -0.000 0.000 3/36864 40.0 473.321 473.321 473.321 -0.000 -0.000 0.000 3/36864 50.0 247.326 247.326 247.326 -0.000 -0.000 0.000 3/36864 60.0 154.526 154.526 154.526 -0.000 -0.000 0.000 3/36864 70.0 108.782 108.782 108.782 -0.000 -0.000 0.000 3/36864 80.0 82.997 82.997 82.997 -0.000 -0.000 0.000 3/36864 90.0 66.931 66.931 66.931 -0.000 -0.000 0.000 3/36864 100.0 56.123 56.123 56.123 -0.000 -0.000 0.000 3/36864 110.0 48.408 48.408 48.408 -0.000 -0.000 0.000 3/36864 120.0 42.639 42.639 42.639 -0.000 -0.000 0.000 3/36864 130.0 38.163 38.163 38.163 -0.000 -0.000 0.000 3/36864 140.0 34.587 34.587 34.587 -0.000 -0.000 0.000 3/36864 150.0 31.660 31.660 31.660 -0.000 -0.000 0.000 3/36864 160.0 29.219 29.219 29.219 -0.000 -0.000 0.000 3/36864 170.0 27.148 27.148 27.148 -0.000 -0.000 0.000 3/36864 180.0 25.367 25.367 25.367 -0.000 -0.000 0.000 3/36864 190.0 23.818 23.818 23.818 -0.000 -0.000 0.000 3/36864 200.0 22.457 22.457 22.457 -0.000 -0.000 0.000 3/36864 210.0 21.251 21.251 21.251 -0.000 -0.000 0.000 3/36864 220.0 20.174 20.174 20.174 -0.000 -0.000 0.000 3/36864 230.0 19.205 19.205 19.205 -0.000 -0.000 0.000 3/36864 240.0 18.329 18.329 18.329 -0.000 -0.000 0.000 3/36864 250.0 17.533 17.533 17.533 -0.000 -0.000 0.000 3/36864 260.0 16.805 16.805 16.805 -0.000 -0.000 0.000 3/36864 270.0 16.137 16.137 16.137 -0.000 -0.000 0.000 3/36864 280.0 15.523 15.523 15.523 -0.000 -0.000 0.000 3/36864 290.0 14.954 14.954 14.954 -0.000 -0.000 0.000 3/36864 300.0 14.427 14.427 14.427 -0.000 -0.000 0.000 3/36864 310.0 13.937 13.937 13.937 -0.000 -0.000 0.000 3/36864 320.0 13.480 13.480 13.480 -0.000 -0.000 0.000 3/36864 330.0 13.053 13.053 13.053 -0.000 -0.000 0.000 3/36864 340.0 12.652 12.652 12.652 -0.000 -0.000 0.000 3/36864 350.0 12.276 12.276 12.276 -0.000 -0.000 0.000 3/36864 360.0 11.922 11.922 11.922 -0.000 -0.000 0.000 3/36864 370.0 11.588 11.588 11.588 -0.000 -0.000 0.000 3/36864 380.0 11.273 11.273 11.273 -0.000 -0.000 0.000 3/36864 390.0 10.975 10.975 10.975 -0.000 -0.000 0.000 3/36864 400.0 10.692 10.692 10.692 -0.000 -0.000 0.000 3/36864 410.0 10.424 10.424 10.424 -0.000 -0.000 0.000 3/36864 420.0 10.169 10.169 10.169 -0.000 -0.000 0.000 3/36864 430.0 9.927 9.927 9.927 -0.000 -0.000 0.000 3/36864 440.0 9.696 9.696 9.696 -0.000 -0.000 0.000 3/36864 450.0 9.475 9.475 9.475 -0.000 -0.000 0.000 3/36864 460.0 9.265 9.265 9.265 -0.000 -0.000 0.000 3/36864 470.0 9.063 9.063 9.063 -0.000 -0.000 0.000 3/36864 480.0 8.871 8.871 8.871 -0.000 -0.000 0.000 3/36864 490.0 8.686 8.686 8.686 -0.000 -0.000 0.000 3/36864 500.0 8.509 8.509 8.509 -0.000 -0.000 0.000 3/36864 510.0 8.339 8.339 8.339 -0.000 -0.000 0.000 3/36864 520.0 8.176 8.176 8.176 -0.000 -0.000 0.000 3/36864 530.0 8.020 8.020 8.020 -0.000 -0.000 0.000 3/36864 540.0 7.869 7.869 7.869 -0.000 -0.000 0.000 3/36864 550.0 7.724 7.724 7.724 -0.000 -0.000 0.000 3/36864 560.0 7.584 7.584 7.584 -0.000 -0.000 0.000 3/36864 570.0 7.449 7.449 7.449 -0.000 -0.000 0.000 3/36864 580.0 7.319 7.319 7.319 -0.000 -0.000 0.000 3/36864 590.0 7.193 7.193 7.193 -0.000 -0.000 0.000 3/36864 600.0 7.072 7.072 7.072 -0.000 -0.000 0.000 3/36864 610.0 6.954 6.954 6.954 -0.000 -0.000 0.000 3/36864 620.0 6.841 6.841 6.841 -0.000 -0.000 0.000 3/36864 630.0 6.731 6.731 6.731 -0.000 -0.000 0.000 3/36864 640.0 6.625 6.625 6.625 -0.000 -0.000 0.000 3/36864 650.0 6.522 6.522 6.522 -0.000 -0.000 0.000 3/36864 660.0 6.422 6.422 6.422 -0.000 -0.000 0.000 3/36864 670.0 6.325 6.325 6.325 -0.000 -0.000 0.000 3/36864 680.0 6.231 6.231 6.231 -0.000 -0.000 0.000 3/36864 690.0 6.140 6.140 6.140 -0.000 -0.000 0.000 3/36864 700.0 6.052 6.052 6.052 -0.000 -0.000 0.000 3/36864 710.0 5.966 5.966 5.966 -0.000 -0.000 0.000 3/36864 720.0 5.882 5.882 5.882 -0.000 -0.000 0.000 3/36864 730.0 5.801 5.801 5.801 -0.000 -0.000 0.000 3/36864 740.0 5.722 5.722 5.722 -0.000 -0.000 0.000 3/36864 750.0 5.645 5.645 5.645 -0.000 -0.000 0.000 3/36864 760.0 5.570 5.570 5.570 -0.000 -0.000 0.000 3/36864 770.0 5.497 5.497 5.497 -0.000 -0.000 0.000 3/36864 780.0 5.427 5.427 5.427 -0.000 -0.000 0.000 3/36864 790.0 5.357 5.357 5.357 -0.000 -0.000 0.000 3/36864 800.0 5.290 5.290 5.290 -0.000 -0.000 0.000 3/36864 810.0 5.224 5.224 5.224 -0.000 -0.000 0.000 3/36864 820.0 5.160 5.160 5.160 -0.000 -0.000 0.000 3/36864 830.0 5.098 5.098 5.098 -0.000 -0.000 0.000 3/36864 840.0 5.037 5.037 5.037 -0.000 -0.000 0.000 3/36864 850.0 4.977 4.977 4.977 -0.000 -0.000 0.000 3/36864 860.0 4.919 4.919 4.919 -0.000 -0.000 0.000 3/36864 870.0 4.862 4.862 4.862 -0.000 -0.000 0.000 3/36864 880.0 4.806 4.806 4.806 -0.000 -0.000 0.000 3/36864 890.0 4.752 4.752 4.752 -0.000 -0.000 0.000 3/36864 900.0 4.699 4.699 4.699 -0.000 -0.000 0.000 3/36864 910.0 4.647 4.647 4.647 -0.000 -0.000 0.000 3/36864 920.0 4.596 4.596 4.596 -0.000 -0.000 0.000 3/36864 930.0 4.547 4.547 4.547 -0.000 -0.000 0.000 3/36864 940.0 4.498 4.498 4.498 -0.000 -0.000 0.000 3/36864 950.0 4.451 4.451 4.451 -0.000 -0.000 0.000 3/36864 960.0 4.404 4.404 4.404 -0.000 -0.000 0.000 3/36864 970.0 4.358 4.358 4.358 -0.000 -0.000 0.000 3/36864 980.0 4.314 4.314 4.314 -0.000 -0.000 0.000 3/36864 990.0 4.270 4.270 4.270 -0.000 -0.000 0.000 3/36864 1000.0 4.227 4.227 4.227 -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 2026-01-08 04:51:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|