# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3a88c2bc-f064-40bb-877f-86d4d48c8b9c/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 Rb2Ti(CuS2)2 / P4_2/mcm (132) / materials id 7129](https://mdr.nims.go.jp/datasets/ff1eb426-89ea-4791-887d-5f8d2a9802d0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:15:49]-------------------------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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4_2/mcm (132)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a 5.523421460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.523421460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): *1 S 0.74138600014169 0.74138600014169 0.65403902412058 32.065 2 S 0.25861399985831 0.25861399985831 0.65403902412058 32.065 3 S 0.74138600014169 0.74138600014169 0.34596097587942 32.065 4 S 0.74138600014169 0.25861399985831 0.15403902412058 32.065 5 S 0.25861399985831 0.74138600014169 0.84596097587942 32.065 6 S 0.25861399985831 0.25861399985831 0.34596097587942 32.065 7 S 0.25861399985831 0.74138600014169 0.15403902412058 32.065 8 S 0.74138600014169 0.25861399985831 0.84596097587942 32.065 *9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 *11 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 12 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 13 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 14 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 *15 Rb 0.75950370119867 0.75950370119867 0.00000000000000 85.468 16 Rb 0.24049629880133 0.75950370119867 0.50000000000000 85.468 17 Rb 0.75950370119867 0.24049629880133 0.50000000000000 85.468 18 Rb 0.24049629880133 0.24049629880133 0.00000000000000 85.468-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.523421460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.523421460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): *1 S 0.74138600014169 0.74138600014169 0.65403902412058 32.065 > 1 2 S 0.25861399985831 0.25861399985831 0.65403902412058 32.065 > 2 3 S 0.74138600014169 0.74138600014169 0.34596097587942 32.065 > 3 4 S 0.74138600014169 0.25861399985831 0.15403902412058 32.065 > 4 5 S 0.25861399985831 0.74138600014169 0.84596097587942 32.065 > 5 6 S 0.25861399985831 0.25861399985831 0.34596097587942 32.065 > 6 7 S 0.25861399985831 0.74138600014169 0.15403902412058 32.065 > 7 8 S 0.74138600014169 0.25861399985831 0.84596097587942 32.065 > 8 *9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 9 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 10 *11 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 11 12 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 12 13 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 13 14 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 14 *15 Rb 0.75950370119867 0.75950370119867 0.00000000000000 85.468 > 15 16 Rb 0.24049629880133 0.75950370119867 0.50000000000000 85.468 > 16 17 Rb 0.75950370119867 0.24049629880133 0.50000000000000 85.468 > 17 18 Rb 0.24049629880133 0.24049629880133 0.00000000000000 85.468 > 18-------------------------------- super cell --------------------------------Lattice vectors: a 11.046842920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.046842920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): *1 S 0.37069300007084 0.37069300007084 0.65403902412058 32.065 > 1 2 S 0.87069300007084 0.37069300007084 0.65403902412058 32.065 > 1 3 S 0.37069300007084 0.87069300007084 0.65403902412058 32.065 > 1 4 S 0.87069300007084 0.87069300007084 0.65403902412058 32.065 > 1 5 S 0.12930699992916 0.12930699992916 0.65403902412058 32.065 > 2 6 S 0.62930699992916 0.12930699992916 0.65403902412058 32.065 > 2 7 S 0.12930699992916 0.62930699992916 0.65403902412058 32.065 > 2 8 S 0.62930699992916 0.62930699992916 0.65403902412058 32.065 > 2 9 S 0.37069300007084 0.37069300007084 0.34596097587942 32.065 > 3 10 S 0.87069300007084 0.37069300007084 0.34596097587942 32.065 > 3 11 S 0.37069300007084 0.87069300007084 0.34596097587942 32.065 > 3 12 S 0.87069300007084 0.87069300007084 0.34596097587942 32.065 > 3 13 S 0.37069300007084 0.12930699992916 0.15403902412058 32.065 > 4 14 S 0.87069300007084 0.12930699992916 0.15403902412058 32.065 > 4 15 S 0.37069300007084 0.62930699992916 0.15403902412058 32.065 > 4 16 S 0.87069300007084 0.62930699992916 0.15403902412058 32.065 > 4 17 S 0.12930699992916 0.37069300007084 0.84596097587942 32.065 > 5 18 S 0.62930699992916 0.37069300007084 0.84596097587942 32.065 > 5 19 S 0.12930699992916 0.87069300007084 0.84596097587942 32.065 > 5 20 S 0.62930699992916 0.87069300007084 0.84596097587942 32.065 > 5 21 S 0.12930699992916 0.12930699992916 0.34596097587942 32.065 > 6 22 S 0.62930699992916 0.12930699992916 0.34596097587942 32.065 > 6 23 S 0.12930699992916 0.62930699992916 0.34596097587942 32.065 > 6 24 S 0.62930699992916 0.62930699992916 0.34596097587942 32.065 > 6 25 S 0.12930699992916 0.37069300007084 0.15403902412058 32.065 > 7 26 S 0.62930699992916 0.37069300007084 0.15403902412058 32.065 > 7 27 S 0.12930699992916 0.87069300007084 0.15403902412058 32.065 > 7 28 S 0.62930699992916 0.87069300007084 0.15403902412058 32.065 > 7 29 S 0.37069300007084 0.12930699992916 0.84596097587942 32.065 > 8 30 S 0.87069300007084 0.12930699992916 0.84596097587942 32.065 > 8 31 S 0.37069300007084 0.62930699992916 0.84596097587942 32.065 > 8 32 S 0.87069300007084 0.62930699992916 0.84596097587942 32.065 > 8 *33 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 9 34 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 9 35 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 9 36 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 9 37 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 10 38 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 10 39 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 10 40 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 10 *41 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 11 42 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 11 43 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 11 44 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 11 45 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 12 46 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 12 47 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 12 48 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 12 49 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 13 50 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 13 51 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 13 52 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 13 53 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 14 54 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 14 55 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 14 56 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 14 *57 Rb 0.37975185059933 0.37975185059933 0.00000000000000 85.468 > 15 58 Rb 0.87975185059933 0.37975185059933 0.00000000000000 85.468 > 15 59 Rb 0.37975185059933 0.87975185059933 0.00000000000000 85.468 > 15 60 Rb 0.87975185059933 0.87975185059933 0.00000000000000 85.468 > 15 61 Rb 0.12024814940067 0.37975185059933 0.50000000000000 85.468 > 16 62 Rb 0.62024814940067 0.37975185059933 0.50000000000000 85.468 > 16 63 Rb 0.12024814940067 0.87975185059933 0.50000000000000 85.468 > 16 64 Rb 0.62024814940067 0.87975185059933 0.50000000000000 85.468 > 16 65 Rb 0.37975185059933 0.12024814940067 0.50000000000000 85.468 > 17 66 Rb 0.87975185059933 0.12024814940067 0.50000000000000 85.468 > 17 67 Rb 0.37975185059933 0.62024814940067 0.50000000000000 85.468 > 17 68 Rb 0.87975185059933 0.62024814940067 0.50000000000000 85.468 > 17 69 Rb 0.12024814940067 0.12024814940067 0.00000000000000 85.468 > 18 70 Rb 0.62024814940067 0.12024814940067 0.00000000000000 85.468 > 18 71 Rb 0.12024814940067 0.62024814940067 0.00000000000000 85.468 > 18 72 Rb 0.62024814940067 0.62024814940067 0.00000000000000 85.468 > 18----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1105326 0.0000000 0.0000000 0.0000000 6.1105326 0.0000000 0.0000000 0.0000000 4.4700007-------------------------- Born effective charges -------------------------- 1 S -1.3814164 -0.3587338 0.8102428 -0.3587338 -1.3814164 0.8102428 0.3961889 0.3961889 -1.2373392 2 S -1.3814164 -0.3587338 -0.8102428 -0.3587338 -1.3814164 -0.8102428 -0.3961889 -0.3961889 -1.2373392 3 S -1.3814164 -0.3587338 -0.8102428 -0.3587338 -1.3814164 -0.8102428 -0.3961889 -0.3961889 -1.2373392 4 S -1.3814164 0.3587338 0.8102428 0.3587338 -1.3814164 -0.8102428 0.3961889 -0.3961889 -1.2373392 5 S -1.3814164 0.3587338 0.8102428 0.3587338 -1.3814164 -0.8102428 0.3961889 -0.3961889 -1.2373392 6 S -1.3814164 -0.3587338 0.8102428 -0.3587338 -1.3814164 0.8102428 0.3961889 0.3961889 -1.2373392 7 S -1.3814164 0.3587338 -0.8102428 0.3587338 -1.3814164 0.8102428 -0.3961889 0.3961889 -1.2373392 8 S -1.3814164 0.3587338 -0.8102428 0.3587338 -1.3814164 0.8102428 -0.3961889 0.3961889 -1.2373392 9 Ti 2.4202936 0.0000000 0.0000000 0.0000000 2.4202936 -0.0000000 0.0000000 0.0000000 0.9899908 10 Ti 2.4202936 0.0000000 0.0000000 0.0000000 2.4202936 -0.0000000 0.0000000 0.0000000 0.9899908 11 Cu 0.1328928 0.0000000 0.0000000 0.0000000 0.5602583 -0.0000000 0.0000000 0.0000000 0.2124921 12 Cu 0.5602583 0.0000000 0.0000000 0.0000000 0.1328928 -0.0000000 0.0000000 0.0000000 0.2124921 13 Cu 0.1328928 0.0000000 0.0000000 0.0000000 0.5602583 -0.0000000 0.0000000 0.0000000 0.2124921 14 Cu 0.5602583 0.0000000 0.0000000 0.0000000 0.1328928 -0.0000000 0.0000000 0.0000000 0.2124921 15 Rb 1.2061104 -0.0042825 0.0000000 -0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 16 Rb 1.2061104 0.0042825 0.0000000 0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 17 Rb 1.2061104 0.0042825 0.0000000 0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 18 Rb 1.2061104 -0.0042825 0.0000000 -0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910----------------------------------------------------------------------------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: 216/216Permutation basis: 6048/6048Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 449Number of blocks in projector: 449Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 148Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 86Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 81Use standard eigh solver.Tree of FC basis block matrices:- (449, 436), data: False|-- (81, 77), data: True|-- (86, 84), data: True|-- (134, 129), data: True|-- (148, 146), data: True-----Solver_atoms: 1 -- 72 / 72Time (Solver_compr_matrix_reshape): 0.001Solver_block: 100 / 160 - Time: 0.203Solver_block: 160 / 160 - Time: 0.145Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.353--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 216/216Permutation basis: 6048/6048Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 449Number of blocks in projector: 449Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 148Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 86Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 81Use standard eigh solver.Tree of FC basis block matrices:- (449, 436), data: False|-- (81, 77), data: True|-- (86, 84), data: True|-- (134, 129), data: True|-- (148, 146), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:15:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:15:54]-------------------------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 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4_2/mcm (132)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.523421460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.523421460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): 1 S 0.74138600014169 0.74138600014169 0.65403902412058 32.065 2 S 0.25861399985831 0.25861399985831 0.65403902412058 32.065 3 S 0.74138600014169 0.74138600014169 0.34596097587942 32.065 4 S 0.74138600014169 0.25861399985831 0.15403902412058 32.065 5 S 0.25861399985831 0.74138600014169 0.84596097587942 32.065 6 S 0.25861399985831 0.25861399985831 0.34596097587942 32.065 7 S 0.25861399985831 0.74138600014169 0.15403902412058 32.065 8 S 0.74138600014169 0.25861399985831 0.84596097587942 32.065 9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 11 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 12 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 13 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 14 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 15 Rb 0.75950370119867 0.75950370119867 0.00000000000000 85.468 16 Rb 0.24049629880133 0.75950370119867 0.50000000000000 85.468 17 Rb 0.75950370119867 0.24049629880133 0.50000000000000 85.468 18 Rb 0.24049629880133 0.24049629880133 0.00000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 11.046842920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.046842920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): 1 S 0.37069300007084 0.37069300007084 0.65403902412058 32.065 > 1 2 S 0.87069300007084 0.37069300007084 0.65403902412058 32.065 > 1 3 S 0.37069300007084 0.87069300007084 0.65403902412058 32.065 > 1 4 S 0.87069300007084 0.87069300007084 0.65403902412058 32.065 > 1 5 S 0.12930699992916 0.12930699992916 0.65403902412058 32.065 > 5 6 S 0.62930699992916 0.12930699992916 0.65403902412058 32.065 > 5 7 S 0.12930699992916 0.62930699992916 0.65403902412058 32.065 > 5 8 S 0.62930699992916 0.62930699992916 0.65403902412058 32.065 > 5 9 S 0.37069300007084 0.37069300007084 0.34596097587942 32.065 > 9 10 S 0.87069300007084 0.37069300007084 0.34596097587942 32.065 > 9 11 S 0.37069300007084 0.87069300007084 0.34596097587942 32.065 > 9 12 S 0.87069300007084 0.87069300007084 0.34596097587942 32.065 > 9 13 S 0.37069300007084 0.12930699992916 0.15403902412058 32.065 > 13 14 S 0.87069300007084 0.12930699992916 0.15403902412058 32.065 > 13 15 S 0.37069300007084 0.62930699992916 0.15403902412058 32.065 > 13 16 S 0.87069300007084 0.62930699992916 0.15403902412058 32.065 > 13 17 S 0.12930699992916 0.37069300007084 0.84596097587942 32.065 > 17 18 S 0.62930699992916 0.37069300007084 0.84596097587942 32.065 > 17 19 S 0.12930699992916 0.87069300007084 0.84596097587942 32.065 > 17 20 S 0.62930699992916 0.87069300007084 0.84596097587942 32.065 > 17 21 S 0.12930699992916 0.12930699992916 0.34596097587942 32.065 > 21 22 S 0.62930699992916 0.12930699992916 0.34596097587942 32.065 > 21 23 S 0.12930699992916 0.62930699992916 0.34596097587942 32.065 > 21 24 S 0.62930699992916 0.62930699992916 0.34596097587942 32.065 > 21 25 S 0.12930699992916 0.37069300007084 0.15403902412058 32.065 > 25 26 S 0.62930699992916 0.37069300007084 0.15403902412058 32.065 > 25 27 S 0.12930699992916 0.87069300007084 0.15403902412058 32.065 > 25 28 S 0.62930699992916 0.87069300007084 0.15403902412058 32.065 > 25 29 S 0.37069300007084 0.12930699992916 0.84596097587942 32.065 > 29 30 S 0.87069300007084 0.12930699992916 0.84596097587942 32.065 > 29 31 S 0.37069300007084 0.62930699992916 0.84596097587942 32.065 > 29 32 S 0.87069300007084 0.62930699992916 0.84596097587942 32.065 > 29 33 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 33 34 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 33 35 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 33 36 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 33 37 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 37 38 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 37 39 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 37 40 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 37 41 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 41 45 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 45 46 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 45 47 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 45 48 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 45 49 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 49 50 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 49 51 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 49 52 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 49 53 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 53 54 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 53 55 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 53 56 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 53 57 Rb 0.37975185059933 0.37975185059933 0.00000000000000 85.468 > 57 58 Rb 0.87975185059933 0.37975185059933 0.00000000000000 85.468 > 57 59 Rb 0.37975185059933 0.87975185059933 0.00000000000000 85.468 > 57 60 Rb 0.87975185059933 0.87975185059933 0.00000000000000 85.468 > 57 61 Rb 0.12024814940067 0.37975185059933 0.50000000000000 85.468 > 61 62 Rb 0.62024814940067 0.37975185059933 0.50000000000000 85.468 > 61 63 Rb 0.12024814940067 0.87975185059933 0.50000000000000 85.468 > 61 64 Rb 0.62024814940067 0.87975185059933 0.50000000000000 85.468 > 61 65 Rb 0.37975185059933 0.12024814940067 0.50000000000000 85.468 > 65 66 Rb 0.87975185059933 0.12024814940067 0.50000000000000 85.468 > 65 67 Rb 0.37975185059933 0.62024814940067 0.50000000000000 85.468 > 65 68 Rb 0.87975185059933 0.62024814940067 0.50000000000000 85.468 > 65 69 Rb 0.12024814940067 0.12024814940067 0.00000000000000 85.468 > 69 70 Rb 0.62024814940067 0.12024814940067 0.00000000000000 85.468 > 69 71 Rb 0.12024814940067 0.62024814940067 0.00000000000000 85.468 > 69 72 Rb 0.62024814940067 0.62024814940067 0.00000000000000 85.468 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1105326 0.0000000 0.0000000 0.0000000 6.1105326 0.0000000 0.0000000 0.0000000 4.4700007-------------------------- Born effective charges -------------------------- 1 S -1.3814164 -0.3587338 0.8102428 -0.3587338 -1.3814164 0.8102428 0.3961889 0.3961889 -1.2373392 2 S -1.3814164 -0.3587338 -0.8102428 -0.3587338 -1.3814164 -0.8102428 -0.3961889 -0.3961889 -1.2373392 3 S -1.3814164 -0.3587338 -0.8102428 -0.3587338 -1.3814164 -0.8102428 -0.3961889 -0.3961889 -1.2373392 4 S -1.3814164 0.3587338 0.8102428 0.3587338 -1.3814164 -0.8102428 0.3961889 -0.3961889 -1.2373392 5 S -1.3814164 0.3587338 0.8102428 0.3587338 -1.3814164 -0.8102428 0.3961889 -0.3961889 -1.2373392 6 S -1.3814164 -0.3587338 0.8102428 -0.3587338 -1.3814164 0.8102428 0.3961889 0.3961889 -1.2373392 7 S -1.3814164 0.3587338 -0.8102428 0.3587338 -1.3814164 0.8102428 -0.3961889 0.3961889 -1.2373392 8 S -1.3814164 0.3587338 -0.8102428 0.3587338 -1.3814164 0.8102428 -0.3961889 0.3961889 -1.2373392 9 Ti 2.4202936 0.0000000 0.0000000 0.0000000 2.4202936 -0.0000000 0.0000000 0.0000000 0.9899908 10 Ti 2.4202936 0.0000000 0.0000000 0.0000000 2.4202936 -0.0000000 0.0000000 0.0000000 0.9899908 11 Cu 0.1328928 0.0000000 0.0000000 0.0000000 0.5602583 -0.0000000 0.0000000 0.0000000 0.2124921 12 Cu 0.5602583 0.0000000 0.0000000 0.0000000 0.1328928 -0.0000000 0.0000000 0.0000000 0.2124921 13 Cu 0.1328928 0.0000000 0.0000000 0.0000000 0.5602583 -0.0000000 0.0000000 0.0000000 0.2124921 14 Cu 0.5602583 0.0000000 0.0000000 0.0000000 0.1328928 -0.0000000 0.0000000 0.0000000 0.2124921 15 Rb 1.2061104 -0.0042825 0.0000000 -0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 16 Rb 1.2061104 0.0042825 0.0000000 0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 17 Rb 1.2061104 0.0042825 0.0000000 0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 18 Rb 1.2061104 -0.0042825 0.0000000 -0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910----------------------------------------------------------------------------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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 57, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:15:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:16:00]-------------------------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 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4_2/mcm (132)------------------------------ primitive cell ------------------------------Lattice vectors: a 5.523421460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.523421460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): 1 S 0.74138600014169 0.74138600014169 0.65403902412058 32.065 2 S 0.25861399985831 0.25861399985831 0.65403902412058 32.065 3 S 0.74138600014169 0.74138600014169 0.34596097587942 32.065 4 S 0.74138600014169 0.25861399985831 0.15403902412058 32.065 5 S 0.25861399985831 0.74138600014169 0.84596097587942 32.065 6 S 0.25861399985831 0.25861399985831 0.34596097587942 32.065 7 S 0.25861399985831 0.74138600014169 0.15403902412058 32.065 8 S 0.74138600014169 0.25861399985831 0.84596097587942 32.065 9 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 10 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 11 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 12 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 13 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 14 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 15 Rb 0.75950370119867 0.75950370119867 0.00000000000000 85.468 16 Rb 0.24049629880133 0.75950370119867 0.50000000000000 85.468 17 Rb 0.75950370119867 0.24049629880133 0.50000000000000 85.468 18 Rb 0.24049629880133 0.24049629880133 0.00000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 11.046842920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.046842920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.127480070000001Atomic positions (fractional): 1 S 0.37069300007084 0.37069300007084 0.65403902412058 32.065 > 1 2 S 0.87069300007084 0.37069300007084 0.65403902412058 32.065 > 1 3 S 0.37069300007084 0.87069300007084 0.65403902412058 32.065 > 1 4 S 0.87069300007084 0.87069300007084 0.65403902412058 32.065 > 1 5 S 0.12930699992916 0.12930699992916 0.65403902412058 32.065 > 5 6 S 0.62930699992916 0.12930699992916 0.65403902412058 32.065 > 5 7 S 0.12930699992916 0.62930699992916 0.65403902412058 32.065 > 5 8 S 0.62930699992916 0.62930699992916 0.65403902412058 32.065 > 5 9 S 0.37069300007084 0.37069300007084 0.34596097587942 32.065 > 9 10 S 0.87069300007084 0.37069300007084 0.34596097587942 32.065 > 9 11 S 0.37069300007084 0.87069300007084 0.34596097587942 32.065 > 9 12 S 0.87069300007084 0.87069300007084 0.34596097587942 32.065 > 9 13 S 0.37069300007084 0.12930699992916 0.15403902412058 32.065 > 13 14 S 0.87069300007084 0.12930699992916 0.15403902412058 32.065 > 13 15 S 0.37069300007084 0.62930699992916 0.15403902412058 32.065 > 13 16 S 0.87069300007084 0.62930699992916 0.15403902412058 32.065 > 13 17 S 0.12930699992916 0.37069300007084 0.84596097587942 32.065 > 17 18 S 0.62930699992916 0.37069300007084 0.84596097587942 32.065 > 17 19 S 0.12930699992916 0.87069300007084 0.84596097587942 32.065 > 17 20 S 0.62930699992916 0.87069300007084 0.84596097587942 32.065 > 17 21 S 0.12930699992916 0.12930699992916 0.34596097587942 32.065 > 21 22 S 0.62930699992916 0.12930699992916 0.34596097587942 32.065 > 21 23 S 0.12930699992916 0.62930699992916 0.34596097587942 32.065 > 21 24 S 0.62930699992916 0.62930699992916 0.34596097587942 32.065 > 21 25 S 0.12930699992916 0.37069300007084 0.15403902412058 32.065 > 25 26 S 0.62930699992916 0.37069300007084 0.15403902412058 32.065 > 25 27 S 0.12930699992916 0.87069300007084 0.15403902412058 32.065 > 25 28 S 0.62930699992916 0.87069300007084 0.15403902412058 32.065 > 25 29 S 0.37069300007084 0.12930699992916 0.84596097587942 32.065 > 29 30 S 0.87069300007084 0.12930699992916 0.84596097587942 32.065 > 29 31 S 0.37069300007084 0.62930699992916 0.84596097587942 32.065 > 29 32 S 0.87069300007084 0.62930699992916 0.84596097587942 32.065 > 29 33 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 33 34 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 33 35 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 33 36 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 33 37 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 37 38 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 37 39 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 37 40 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 37 41 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 41 42 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 41 43 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 41 44 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 41 45 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 45 46 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 45 47 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 45 48 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 45 49 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 49 50 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 49 51 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 49 52 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 49 53 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 53 54 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 53 55 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 53 56 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 53 57 Rb 0.37975185059933 0.37975185059933 0.00000000000000 85.468 > 57 58 Rb 0.87975185059933 0.37975185059933 0.00000000000000 85.468 > 57 59 Rb 0.37975185059933 0.87975185059933 0.00000000000000 85.468 > 57 60 Rb 0.87975185059933 0.87975185059933 0.00000000000000 85.468 > 57 61 Rb 0.12024814940067 0.37975185059933 0.50000000000000 85.468 > 61 62 Rb 0.62024814940067 0.37975185059933 0.50000000000000 85.468 > 61 63 Rb 0.12024814940067 0.87975185059933 0.50000000000000 85.468 > 61 64 Rb 0.62024814940067 0.87975185059933 0.50000000000000 85.468 > 61 65 Rb 0.37975185059933 0.12024814940067 0.50000000000000 85.468 > 65 66 Rb 0.87975185059933 0.12024814940067 0.50000000000000 85.468 > 65 67 Rb 0.37975185059933 0.62024814940067 0.50000000000000 85.468 > 65 68 Rb 0.87975185059933 0.62024814940067 0.50000000000000 85.468 > 65 69 Rb 0.12024814940067 0.12024814940067 0.00000000000000 85.468 > 69 70 Rb 0.62024814940067 0.12024814940067 0.00000000000000 85.468 > 69 71 Rb 0.12024814940067 0.62024814940067 0.00000000000000 85.468 > 69 72 Rb 0.62024814940067 0.62024814940067 0.00000000000000 85.468 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1105326 0.0000000 0.0000000 0.0000000 6.1105326 0.0000000 0.0000000 0.0000000 4.4700007-------------------------- Born effective charges -------------------------- 1 S -1.3814164 -0.3587338 0.8102428 -0.3587338 -1.3814164 0.8102428 0.3961889 0.3961889 -1.2373392 2 S -1.3814164 -0.3587338 -0.8102428 -0.3587338 -1.3814164 -0.8102428 -0.3961889 -0.3961889 -1.2373392 3 S -1.3814164 -0.3587338 -0.8102428 -0.3587338 -1.3814164 -0.8102428 -0.3961889 -0.3961889 -1.2373392 4 S -1.3814164 0.3587338 0.8102428 0.3587338 -1.3814164 -0.8102428 0.3961889 -0.3961889 -1.2373392 5 S -1.3814164 0.3587338 0.8102428 0.3587338 -1.3814164 -0.8102428 0.3961889 -0.3961889 -1.2373392 6 S -1.3814164 -0.3587338 0.8102428 -0.3587338 -1.3814164 0.8102428 0.3961889 0.3961889 -1.2373392 7 S -1.3814164 0.3587338 -0.8102428 0.3587338 -1.3814164 0.8102428 -0.3961889 0.3961889 -1.2373392 8 S -1.3814164 0.3587338 -0.8102428 0.3587338 -1.3814164 0.8102428 -0.3961889 0.3961889 -1.2373392 9 Ti 2.4202936 0.0000000 0.0000000 0.0000000 2.4202936 -0.0000000 0.0000000 0.0000000 0.9899908 10 Ti 2.4202936 0.0000000 0.0000000 0.0000000 2.4202936 -0.0000000 0.0000000 0.0000000 0.9899908 11 Cu 0.1328928 0.0000000 0.0000000 0.0000000 0.5602583 -0.0000000 0.0000000 0.0000000 0.2124921 12 Cu 0.5602583 0.0000000 0.0000000 0.0000000 0.1328928 -0.0000000 0.0000000 0.0000000 0.2124921 13 Cu 0.1328928 0.0000000 0.0000000 0.0000000 0.5602583 -0.0000000 0.0000000 0.0000000 0.2124921 14 Cu 0.5602583 0.0000000 0.0000000 0.0000000 0.1328928 -0.0000000 0.0000000 0.0000000 0.2124921 15 Rb 1.2061104 -0.0042825 0.0000000 -0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 16 Rb 1.2061104 0.0042825 0.0000000 0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 17 Rb 1.2061104 0.0042825 0.0000000 0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910 18 Rb 1.2061104 -0.0042825 0.0000000 -0.0042825 1.2061104 -0.0000000 0.0000000 0.0000000 1.7671910----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 9 9 4 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 299, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/45) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 45Calculating 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 1.326 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.786 ( 0.000 0.000 0.000) 0.000 7.786 ( 0.000 0.000 0.000) 0.000 8.516 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 11.339 ( 0.000 0.000 0.000) 0.000 11.350 ( 0.000 0.000 0.000) 0.000 12.915 ( 0.000 0.000 0.000) 0.000 13.024 ( 0.000 0.000 0.000) 0.000 13.024 ( 0.000 0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 13.273 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/45) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.416 ( 20.677 0.000 0.000) 20.677 0.499 ( 24.017 0.000 0.000) 24.017 0.920 ( 43.447 0.000 0.000) 43.447 1.437 ( 10.415 0.000 0.000) 10.415 1.555 ( 18.959 0.000 0.000) 18.959 1.792 ( -0.670 0.000 0.000) 0.670 1.816 ( 2.715 0.000 0.000) 2.715 2.177 ( 0.348 0.000 0.000) 0.348 2.189 ( 1.657 0.000 0.000) 1.657 2.211 ( 1.015 0.000 0.000) 1.015 2.312 ( 1.316 0.000 0.000) 1.316 2.456 ( -1.303 0.000 0.000) 1.303 2.479 ( -2.341 0.000 0.000) 2.341 2.589 ( 2.307 0.000 0.000) 2.307 2.619 ( -0.864 0.000 0.000) 0.864 2.676 ( -0.990 0.000 0.000) 0.990 2.763 ( -5.637 0.000 0.000) 5.637 2.838 ( -3.174 0.000 0.000) 3.174 2.842 ( -4.006 0.000 0.000) 4.006 2.868 ( -5.026 0.000 0.000) 5.026 3.147 ( -1.572 0.000 0.000) 1.572 3.205 ( -2.568 0.000 0.000) 2.568 3.215 ( 5.629 0.000 0.000) 5.629 3.304 ( 5.819 0.000 0.000) 5.819 4.317 ( -0.287 0.000 0.000) 0.287 4.371 ( -0.822 0.000 0.000) 0.822 5.489 ( -3.150 0.000 0.000) 3.150 5.520 ( -1.054 0.000 0.000) 1.054 5.531 ( -3.057 0.000 0.000) 3.057 5.570 ( -1.724 0.000 0.000) 1.724 5.830 ( 2.649 0.000 0.000) 2.649 5.964 ( 2.250 0.000 0.000) 2.250 6.001 ( 0.005 0.000 0.000) 0.005 6.018 ( 1.716 0.000 0.000) 1.716 6.181 ( 1.723 0.000 0.000) 1.723 6.228 ( -2.083 0.000 0.000) 2.083 6.418 ( -4.201 0.000 0.000) 4.201 6.479 ( -0.311 0.000 0.000) 0.311 7.328 ( -0.563 0.000 0.000) 0.563 7.355 ( -0.279 0.000 0.000) 0.279 7.784 ( 2.414 0.000 0.000) 2.414 7.800 ( 3.872 0.000 0.000) 3.872 7.834 ( 4.046 0.000 0.000) 4.046 7.876 ( 2.802 0.000 0.000) 2.802 8.492 ( -2.278 0.000 0.000) 2.278 8.522 ( -2.175 0.000 0.000) 2.175 11.331 ( -0.699 0.000 0.000) 0.699 11.347 ( -0.262 0.000 0.000) 0.262 12.901 ( -1.198 0.000 0.000) 1.198 13.036 ( 1.022 0.000 0.000) 1.022 13.075 ( 4.471 0.000 0.000) 4.471 13.166 ( -4.645 0.000 0.000) 4.645 13.310 ( 1.707 0.000 0.000) 1.707 13.756 ( -1.114 0.000 0.000) 1.114======================= Grid point 2 (3/45) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 20.368 0.000 0.000) 20.368 0.953 ( 20.799 0.000 0.000) 20.799 1.694 ( 32.026 0.000 0.000) 32.026 1.704 ( 14.981 0.000 0.000) 14.981 1.739 ( -3.220 0.000 0.000) 3.220 1.893 ( 4.781 0.000 0.000) 4.781 1.894 ( 11.099 0.000 0.000) 11.099 2.189 ( 0.820 0.000 0.000) 0.820 2.248 ( 3.511 0.000 0.000) 3.511 2.278 ( 3.322 0.000 0.000) 3.322 2.354 ( 2.956 0.000 0.000) 2.956 2.410 ( -2.566 0.000 0.000) 2.566 2.424 ( -3.030 0.000 0.000) 3.030 2.579 ( -2.129 0.000 0.000) 2.129 2.585 ( -11.061 0.000 0.000) 11.061 2.627 ( -4.350 0.000 0.000) 4.350 2.666 ( 4.337 0.000 0.000) 4.337 2.758 ( -4.669 0.000 0.000) 4.669 2.784 ( -1.081 0.000 0.000) 1.081 2.796 ( -0.193 0.000 0.000) 0.193 3.087 ( -4.419 0.000 0.000) 4.419 3.127 ( -5.007 0.000 0.000) 5.007 3.407 ( 14.331 0.000 0.000) 14.331 3.492 ( 13.308 0.000 0.000) 13.308 4.308 ( -0.521 0.000 0.000) 0.521 4.362 ( 0.022 0.000 0.000) 0.022 5.421 ( -3.274 0.000 0.000) 3.274 5.456 ( -6.151 0.000 0.000) 6.151 5.464 ( -3.319 0.000 0.000) 3.319 5.492 ( -6.714 0.000 0.000) 6.714 5.883 ( 2.297 0.000 0.000) 2.297 6.002 ( 0.441 0.000 0.000) 0.441 6.007 ( 1.711 0.000 0.000) 1.711 6.063 ( 2.603 0.000 0.000) 2.603 6.186 ( -1.530 0.000 0.000) 1.530 6.219 ( 1.790 0.000 0.000) 1.790 6.332 ( -3.729 0.000 0.000) 3.729 6.471 ( -0.510 0.000 0.000) 0.510 7.321 ( -0.047 0.000 0.000) 0.047 7.358 ( 0.550 0.000 0.000) 0.550 7.841 ( 2.962 0.000 0.000) 2.962 7.896 ( 5.352 0.000 0.000) 5.352 7.918 ( 3.741 0.000 0.000) 3.741 7.953 ( 4.574 0.000 0.000) 4.574 8.428 ( -4.027 0.000 0.000) 4.027 8.460 ( -3.891 0.000 0.000) 3.891 11.315 ( -0.790 0.000 0.000) 0.790 11.341 ( -0.280 0.000 0.000) 0.280 12.875 ( -1.335 0.000 0.000) 1.335 13.059 ( 1.100 0.000 0.000) 1.100 13.078 ( -3.785 0.000 0.000) 3.785 13.175 ( 4.829 0.000 0.000) 4.829 13.335 ( 0.807 0.000 0.000) 0.807 13.726 ( -1.768 0.000 0.000) 1.768======================= Grid point 3 (4/45) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 18.854 0.000 0.000) 18.854 1.319 ( 15.002 0.000 0.000) 15.002 1.732 ( 3.663 0.000 0.000) 3.663 1.992 ( 11.656 0.000 0.000) 11.656 2.001 ( 5.807 0.000 0.000) 5.807 2.008 ( 2.231 0.000 0.000) 2.231 2.161 ( 13.639 0.000 0.000) 13.639 2.201 ( -0.358 0.000 0.000) 0.358 2.238 ( -7.743 0.000 0.000) 7.743 2.267 ( -1.505 0.000 0.000) 1.505 2.301 ( -4.965 0.000 0.000) 4.965 2.365 ( -2.166 0.000 0.000) 2.166 2.369 ( -7.904 0.000 0.000) 7.904 2.492 ( 6.023 0.000 0.000) 6.023 2.531 ( -2.443 0.000 0.000) 2.443 2.553 ( -1.084 0.000 0.000) 1.084 2.649 ( -6.066 0.000 0.000) 6.066 2.766 ( 5.131 0.000 0.000) 5.131 2.790 ( 0.861 0.000 0.000) 0.861 2.864 ( 4.884 0.000 0.000) 4.884 2.973 ( -6.618 0.000 0.000) 6.618 3.020 ( -5.074 0.000 0.000) 5.074 3.800 ( 23.655 0.000 0.000) 23.655 3.850 ( 21.834 0.000 0.000) 21.834 4.297 ( -0.544 0.000 0.000) 0.544 4.370 ( 0.579 0.000 0.000) 0.579 5.250 ( -14.240 0.000 0.000) 14.240 5.282 ( -14.090 0.000 0.000) 14.090 5.365 ( -2.208 0.000 0.000) 2.208 5.405 ( -2.367 0.000 0.000) 2.367 5.917 ( 1.173 0.000 0.000) 1.173 6.030 ( 2.320 0.000 0.000) 2.320 6.031 ( 0.795 0.000 0.000) 0.795 6.115 ( 2.275 0.000 0.000) 2.275 6.178 ( 0.619 0.000 0.000) 0.619 6.246 ( 0.823 0.000 0.000) 0.823 6.274 ( -2.268 0.000 0.000) 2.268 6.459 ( -0.666 0.000 0.000) 0.666 7.326 ( 0.491 0.000 0.000) 0.491 7.374 ( 0.946 0.000 0.000) 0.946 7.894 ( 2.119 0.000 0.000) 2.119 7.974 ( 1.882 0.000 0.000) 1.882 8.006 ( 5.462 0.000 0.000) 5.462 8.052 ( 5.166 0.000 0.000) 5.166 8.336 ( -4.936 0.000 0.000) 4.936 8.371 ( -4.826 0.000 0.000) 4.826 11.301 ( -0.538 0.000 0.000) 0.538 11.337 ( -0.120 0.000 0.000) 0.120 12.851 ( -0.931 0.000 0.000) 0.931 13.020 ( -1.906 0.000 0.000) 1.906 13.078 ( 0.759 0.000 0.000) 0.759 13.254 ( 2.959 0.000 0.000) 2.959 13.346 ( 0.354 0.000 0.000) 0.354 13.690 ( -1.620 0.000 0.000) 1.620======================= Grid point 4 (5/45) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.546 ( 7.316 0.000 0.000) 7.316 1.567 ( 13.613 0.000 0.000) 13.613 1.860 ( 5.864 0.000 0.000) 5.864 1.972 ( -9.675 0.000 0.000) 9.675 2.029 ( 0.383 0.000 0.000) 0.383 2.076 ( -4.348 0.000 0.000) 4.348 2.118 ( 5.690 0.000 0.000) 5.690 2.165 ( -7.856 0.000 0.000) 7.856 2.223 ( -3.819 0.000 0.000) 3.819 2.232 ( -1.177 0.000 0.000) 1.177 2.260 ( 4.212 0.000 0.000) 4.212 2.365 ( 5.042 0.000 0.000) 5.042 2.407 ( 4.245 0.000 0.000) 4.245 2.482 ( -2.538 0.000 0.000) 2.538 2.526 ( -5.454 0.000 0.000) 5.454 2.565 ( 1.716 0.000 0.000) 1.716 2.587 ( 2.245 0.000 0.000) 2.245 2.790 ( -0.838 0.000 0.000) 0.838 2.845 ( 2.209 0.000 0.000) 2.209 2.847 ( -4.664 0.000 0.000) 4.664 2.936 ( 1.869 0.000 0.000) 1.869 2.949 ( -1.546 0.000 0.000) 1.546 4.279 ( 20.656 0.000 0.000) 20.656 4.289 ( -0.238 0.000 0.000) 0.238 4.303 ( 19.760 0.000 0.000) 19.760 4.379 ( 0.295 0.000 0.000) 0.295 4.916 ( -16.581 0.000 0.000) 16.581 4.955 ( -16.037 0.000 0.000) 16.037 5.335 ( -0.768 0.000 0.000) 0.768 5.372 ( -0.860 0.000 0.000) 0.860 5.932 ( 0.327 0.000 0.000) 0.327 6.041 ( 0.215 0.000 0.000) 0.215 6.079 ( 1.831 0.000 0.000) 1.831 6.148 ( 0.893 0.000 0.000) 0.893 6.196 ( 0.724 0.000 0.000) 0.724 6.236 ( -1.281 0.000 0.000) 1.281 6.254 ( 0.145 0.000 0.000) 0.145 6.447 ( -0.387 0.000 0.000) 0.387 7.335 ( 0.295 0.000 0.000) 0.295 7.390 ( 0.453 0.000 0.000) 0.453 7.923 ( 0.740 0.000 0.000) 0.740 7.997 ( 0.504 0.000 0.000) 0.504 8.111 ( 4.677 0.000 0.000) 4.677 8.155 ( 4.747 0.000 0.000) 4.747 8.237 ( -4.587 0.000 0.000) 4.587 8.272 ( -4.679 0.000 0.000) 4.679 11.294 ( -0.186 0.000 0.000) 0.186 11.336 ( -0.014 0.000 0.000) 0.014 12.839 ( -0.326 0.000 0.000) 0.326 12.997 ( -0.506 0.000 0.000) 0.506 13.088 ( 0.267 0.000 0.000) 0.267 13.293 ( 0.934 0.000 0.000) 0.934 13.350 ( 0.099 0.000 0.000) 0.099 13.666 ( -0.657 0.000 0.000) 0.657======================= Grid point 10 (6/45) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.597 ( 15.239 15.239 0.000) 21.552 0.820 ( 18.714 18.714 0.000) 26.466 1.207 ( 27.708 27.708 0.000) 39.184 1.571 ( 10.310 10.310 0.000) 14.581 1.700 ( 13.832 13.832 0.000) 19.562 1.779 ( -0.312 -0.312 0.000) 0.442 1.816 ( -0.889 -0.889 0.000) 1.258 2.185 ( 0.467 0.467 0.000) 0.661 2.194 ( 1.020 1.020 0.000) 1.443 2.268 ( 4.970 4.970 0.000) 7.029 2.291 ( -0.308 -0.308 0.000) 0.436 2.413 ( -3.313 -3.313 0.000) 4.685 2.517 ( 0.911 0.911 0.000) 1.288 2.529 ( -2.719 -2.719 0.000) 3.845 2.602 ( -0.394 -0.394 0.000) 0.557 2.739 ( -3.347 -3.347 0.000) 4.733 2.751 ( 3.534 3.534 0.000) 4.998 2.782 ( -4.608 -4.608 0.000) 6.517 2.808 ( -2.707 -2.707 0.000) 3.829 2.843 ( -2.099 -2.099 0.000) 2.968 3.153 ( -0.203 -0.203 0.000) 0.287 3.220 ( 1.991 1.991 0.000) 2.815 3.238 ( 0.376 0.376 0.000) 0.531 3.275 ( 1.129 1.129 0.000) 1.597 4.321 ( 0.347 0.347 0.000) 0.491 4.394 ( 1.017 1.017 0.000) 1.438 5.471 ( -2.853 -2.853 0.000) 4.035 5.492 ( -1.457 -1.457 0.000) 2.060 5.504 ( -3.130 -3.130 0.000) 4.427 5.539 ( -1.838 -1.838 0.000) 2.599 5.864 ( 2.856 2.856 0.000) 4.039 6.000 ( 2.703 2.703 0.000) 3.822 6.003 ( -0.506 -0.506 0.000) 0.715 6.024 ( 1.217 1.217 0.000) 1.721 6.189 ( 1.289 1.289 0.000) 1.823 6.207 ( -2.609 -2.609 0.000) 3.689 6.383 ( -2.999 -2.999 0.000) 4.241 6.481 ( 0.057 0.057 0.000) 0.081 7.317 ( -0.947 -0.947 0.000) 1.339 7.343 ( -0.869 -0.869 0.000) 1.229 7.776 ( 0.754 0.754 0.000) 1.066 7.808 ( 0.897 0.897 0.000) 1.269 7.869 ( 4.831 4.831 0.000) 6.832 7.972 ( 5.259 5.259 0.000) 7.437 8.472 ( -1.970 -1.970 0.000) 2.785 8.502 ( -1.886 -1.886 0.000) 2.667 11.325 ( -0.526 -0.526 0.000) 0.744 11.346 ( -0.054 -0.054 0.000) 0.077 12.898 ( -0.467 -0.467 0.000) 0.661 13.047 ( 1.148 1.148 0.000) 1.623 13.109 ( 3.114 3.114 0.000) 4.404 13.185 ( -3.277 -3.277 0.000) 4.634 13.261 ( 1.211 1.211 0.000) 1.712 13.745 ( -1.348 -1.348 0.000) 1.907======================= Grid point 11 (7/45) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.947 ( 18.478 10.733 0.000) 21.369 1.163 ( 16.165 15.469 0.000) 22.374 1.702 ( 2.773 0.879 0.000) 2.909 1.805 ( 12.341 7.791 0.000) 14.594 1.819 ( 9.145 -0.531 0.000) 9.160 1.864 ( 15.822 7.769 0.000) 17.626 1.960 ( 8.711 6.316 0.000) 10.760 2.192 ( 0.379 0.159 0.000) 0.411 2.241 ( 2.993 -0.346 0.000) 3.013 2.293 ( 0.196 -1.308 0.000) 1.323 2.332 ( -4.348 -4.716 0.000) 6.414 2.400 ( 4.876 4.591 0.000) 6.697 2.451 ( -2.001 -1.330 0.000) 2.402 2.529 ( -1.068 -1.143 0.000) 1.564 2.589 ( -10.161 0.215 0.000) 10.163 2.595 ( -1.191 0.957 0.000) 1.528 2.716 ( -2.869 -4.171 0.000) 5.063 2.745 ( -1.022 1.431 0.000) 1.758 2.820 ( 0.696 3.144 0.000) 3.220 2.827 ( 3.276 5.354 0.000) 6.276 3.104 ( -4.230 2.085 0.000) 4.716 3.164 ( -4.952 3.969 0.000) 6.347 3.371 ( 13.685 -3.386 0.000) 14.098 3.437 ( 13.161 -4.629 0.000) 13.952 4.327 ( 0.263 1.709 0.000) 1.730 4.409 ( 0.681 3.660 0.000) 3.723 5.388 ( -5.321 -3.498 0.000) 6.368 5.419 ( -5.550 -4.105 0.000) 6.903 5.442 ( -4.072 -0.981 0.000) 4.188 5.481 ( -4.180 -1.006 0.000) 4.300 5.920 ( 2.277 3.207 0.000) 3.933 5.983 ( -0.839 -2.123 0.000) 2.283 6.049 ( 1.799 3.461 0.000) 3.901 6.066 ( 2.702 0.623 0.000) 2.773 6.146 ( -2.642 -3.576 0.000) 4.446 6.228 ( 2.325 0.863 0.000) 2.480 6.324 ( -2.404 -0.594 0.000) 2.477 6.477 ( -0.505 0.370 0.000) 0.626 7.300 ( -0.558 -1.841 0.000) 1.924 7.333 ( -0.086 -2.108 0.000) 2.109 7.808 ( 2.052 -1.407 0.000) 2.489 7.850 ( 2.640 -2.225 0.000) 3.453 7.973 ( 5.288 5.398 0.000) 7.557 8.071 ( 4.534 6.668 0.000) 8.063 8.417 ( -3.420 -1.066 0.000) 3.582 8.450 ( -3.184 -0.930 0.000) 3.317 11.313 ( -0.604 -0.185 0.000) 0.632 11.345 ( -0.067 0.361 0.000) 0.367 12.883 ( -0.877 0.698 0.000) 1.121 13.074 ( 1.340 1.530 0.000) 2.034 13.093 ( -3.999 0.783 0.000) 4.075 13.184 ( 3.939 0.975 0.000) 4.058 13.315 ( 2.444 -0.882 0.000) 2.598 13.707 ( -2.175 -1.790 0.000) 2.817======================= Grid point 12 (8/45) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 17.784 8.301 0.000) 19.626 1.461 ( 12.871 10.698 0.000) 16.736 1.719 ( 3.784 -0.828 0.000) 3.874 1.923 ( 5.328 -6.013 0.000) 8.034 2.002 ( 4.545 1.359 0.000) 4.744 2.082 ( 5.584 4.548 0.000) 7.202 2.184 ( -1.035 -0.521 0.000) 1.159 2.195 ( -0.925 -0.412 0.000) 1.013 2.233 ( 0.423 1.242 0.000) 1.312 2.285 ( 2.199 1.158 0.000) 2.485 2.287 ( -1.541 -1.235 0.000) 1.975 2.340 ( -3.329 -2.506 0.000) 4.167 2.379 ( -8.559 1.018 0.000) 8.619 2.493 ( -0.250 -3.261 0.000) 3.271 2.525 ( 1.751 2.513 0.000) 3.063 2.598 ( 3.284 6.249 0.000) 7.060 2.642 ( -4.299 -0.624 0.000) 4.344 2.772 ( 2.510 1.712 0.000) 3.038 2.844 ( -0.607 1.255 0.000) 1.394 2.879 ( 1.065 6.521 0.000) 6.607 3.012 ( -3.568 2.639 0.000) 4.438 3.072 ( -3.375 4.948 0.000) 5.990 3.765 ( 24.014 -3.086 0.000) 24.211 3.804 ( 22.592 -3.888 0.000) 22.924 4.331 ( 0.074 2.984 0.000) 2.985 4.424 ( 0.741 4.596 0.000) 4.655 5.205 ( -13.599 -3.946 0.000) 14.160 5.235 ( -13.295 -4.074 0.000) 13.906 5.365 ( -2.808 -0.631 0.000) 2.878 5.403 ( -2.975 -0.852 0.000) 3.094 5.951 ( 1.055 2.050 0.000) 2.306 5.988 ( 0.976 -2.630 0.000) 2.805 6.070 ( 0.582 2.642 0.000) 2.706 6.119 ( -0.243 -3.517 0.000) 3.526 6.127 ( 3.167 0.999 0.000) 3.321 6.274 ( 2.075 1.611 0.000) 2.626 6.285 ( -1.691 0.932 0.000) 1.931 6.461 ( -0.965 0.143 0.000) 0.975 7.296 ( 0.101 -2.736 0.000) 2.738 7.338 ( 0.537 -3.152 0.000) 3.198 7.848 ( 1.738 -3.054 0.000) 3.514 7.899 ( 2.001 -4.143 0.000) 4.601 8.075 ( 4.739 5.083 0.000) 6.950 8.153 ( 3.745 6.369 0.000) 7.388 8.340 ( -4.080 0.338 0.000) 4.094 8.378 ( -3.778 0.709 0.000) 3.844 11.302 ( -0.408 0.113 0.000) 0.424 11.344 ( -0.035 0.637 0.000) 0.638 12.867 ( -0.657 1.476 0.000) 1.616 13.035 ( -1.854 1.298 0.000) 2.263 13.097 ( 0.900 1.888 0.000) 2.091 13.253 ( 2.694 -0.076 0.000) 2.695 13.351 ( 1.191 0.646 0.000) 1.355 13.666 ( -1.740 -2.195 0.000) 2.801======================= Grid point 13 (9/45) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.637 ( 12.712 6.534 0.000) 14.293 1.668 ( 7.612 9.065 0.000) 11.837 1.850 ( 6.282 -1.264 0.000) 6.408 2.027 ( 1.312 -5.740 0.000) 5.888 2.032 ( -2.361 2.326 0.000) 3.315 2.042 ( -3.484 -3.697 0.000) 5.080 2.043 ( -6.444 4.048 0.000) 7.609 2.146 ( -4.788 -2.250 0.000) 5.291 2.155 ( -0.185 -2.849 0.000) 2.855 2.192 ( -6.145 -4.307 0.000) 7.504 2.304 ( 1.062 -0.293 0.000) 1.101 2.407 ( 3.908 -0.227 0.000) 3.914 2.410 ( 4.958 -2.068 0.000) 5.372 2.482 ( -1.535 2.496 0.000) 2.930 2.573 ( 2.440 -0.810 0.000) 2.571 2.577 ( -0.525 9.493 0.000) 9.507 2.655 ( 1.248 6.636 0.000) 6.752 2.755 ( -6.235 -3.852 0.000) 7.329 2.817 ( 1.651 1.014 0.000) 1.938 2.859 ( -1.962 5.402 0.000) 5.747 2.990 ( 0.213 2.284 0.000) 2.294 3.047 ( 0.118 6.998 0.000) 6.999 4.244 ( 19.542 -2.195 0.000) 19.665 4.271 ( 20.506 -2.337 0.000) 20.639 4.335 ( 1.277 3.307 0.000) 3.545 4.433 ( -0.075 4.324 0.000) 4.325 4.877 ( -16.568 -3.611 0.000) 16.957 4.916 ( -15.920 -3.519 0.000) 16.304 5.329 ( -0.887 -1.109 0.000) 1.420 5.363 ( -0.988 -1.371 0.000) 1.690 5.968 ( 0.510 3.059 0.000) 3.102 6.005 ( 0.582 -4.717 0.000) 4.753 6.081 ( 0.458 3.287 0.000) 3.319 6.118 ( -0.057 -4.609 0.000) 4.610 6.187 ( 2.588 2.021 0.000) 3.283 6.249 ( -1.903 1.110 0.000) 2.203 6.306 ( 0.957 2.701 0.000) 2.866 6.443 ( -0.622 -0.356 0.000) 0.717 7.299 ( 0.154 -3.261 0.000) 3.265 7.348 ( 0.315 -3.698 0.000) 3.711 7.872 ( 0.647 -3.955 0.000) 4.008 7.926 ( 0.668 -5.076 0.000) 5.119 8.163 ( 3.911 4.083 0.000) 5.654 8.226 ( 3.468 5.074 0.000) 6.146 8.258 ( -3.817 1.927 0.000) 4.276 8.302 ( -3.642 2.665 0.000) 4.513 11.297 ( -0.139 0.282 0.000) 0.315 11.344 ( -0.006 0.708 0.000) 0.708 12.858 ( -0.229 1.875 0.000) 1.889 13.013 ( -0.471 1.518 0.000) 1.590 13.110 ( 0.313 2.057 0.000) 2.080 13.290 ( 0.904 -0.317 0.000) 0.958 13.366 ( 0.338 1.498 0.000) 1.535 13.642 ( -0.649 -2.283 0.000) 2.373======================= Grid point 20 (10/45) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.218 ( 15.254 15.254 0.000) 21.573 1.426 ( 10.556 10.556 0.000) 14.928 1.716 ( -0.148 -0.148 0.000) 0.209 1.763 ( -0.401 -0.401 0.000) 0.567 1.950 ( 6.298 6.298 0.000) 8.906 2.079 ( 3.844 3.844 0.000) 5.436 2.185 ( 17.418 17.418 0.000) 24.633 2.186 ( -0.595 -0.595 0.000) 0.841 2.217 ( -5.853 -5.853 0.000) 8.277 2.251 ( 1.071 1.071 0.000) 1.515 2.261 ( -1.793 -1.793 0.000) 2.536 2.328 ( -6.051 -6.051 0.000) 8.558 2.509 ( -2.823 -2.823 0.000) 3.992 2.547 ( 4.438 4.438 0.000) 6.277 2.581 ( -3.905 -3.905 0.000) 5.522 2.599 ( -4.311 -4.311 0.000) 6.097 2.639 ( 3.458 3.458 0.000) 4.890 2.765 ( 2.142 2.142 0.000) 3.030 2.922 ( 4.960 4.960 0.000) 7.015 2.961 ( 6.832 6.832 0.000) 9.662 3.198 ( 3.892 3.892 0.000) 5.505 3.290 ( 3.247 3.247 0.000) 4.591 3.321 ( 4.723 4.723 0.000) 6.680 3.361 ( 4.213 4.213 0.000) 5.959 4.367 ( 1.946 1.946 0.000) 2.752 4.477 ( 2.869 2.869 0.000) 4.058 5.293 ( -5.934 -5.934 0.000) 8.392 5.317 ( -6.102 -6.102 0.000) 8.629 5.398 ( -3.966 -3.966 0.000) 5.608 5.435 ( -3.942 -3.942 0.000) 5.574 5.923 ( -2.448 -2.448 0.000) 3.463 5.995 ( 3.187 3.187 0.000) 4.507 6.062 ( -3.233 -3.233 0.000) 4.572 6.094 ( 2.112 2.112 0.000) 2.987 6.124 ( 2.890 2.890 0.000) 4.087 6.255 ( 1.867 1.867 0.000) 2.641 6.314 ( -0.416 -0.416 0.000) 0.589 6.477 ( -0.446 -0.446 0.000) 0.631 7.260 ( -1.820 -1.820 0.000) 2.573 7.291 ( -1.687 -1.687 0.000) 2.386 7.793 ( -0.250 -0.250 0.000) 0.354 7.830 ( -0.236 -0.236 0.000) 0.334 8.083 ( 5.231 5.231 0.000) 7.398 8.189 ( 4.930 4.930 0.000) 6.973 8.387 ( -1.800 -1.800 0.000) 2.546 8.426 ( -1.404 -1.404 0.000) 1.986 11.309 ( -0.194 -0.194 0.000) 0.274 11.353 ( 0.372 0.372 0.000) 0.526 12.896 ( 0.524 0.524 0.000) 0.740 13.086 ( -1.211 -1.211 0.000) 1.713 13.113 ( 2.032 2.032 0.000) 2.874 13.213 ( 1.831 1.831 0.000) 2.590 13.330 ( 2.093 2.093 0.000) 2.960 13.661 ( -2.573 -2.573 0.000) 3.639======================= Grid point 21 (11/45) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.531 ( 15.324 12.323 0.000) 19.664 1.617 ( 8.814 4.110 0.000) 9.725 1.727 ( 2.617 2.063 0.000) 3.332 1.812 ( 4.183 -4.233 0.000) 5.951 2.038 ( 2.009 1.895 0.000) 2.761 2.092 ( -6.446 -6.288 0.000) 9.005 2.123 ( 0.845 0.004 0.000) 0.845 2.190 ( -6.829 -6.537 0.000) 9.453 2.191 ( 1.408 -0.134 0.000) 1.415 2.224 ( -2.283 -3.651 0.000) 4.305 2.263 ( 0.168 -3.523 0.000) 3.527 2.389 ( -5.848 -0.546 0.000) 5.873 2.411 ( -9.154 1.982 0.000) 9.366 2.483 ( 8.394 6.780 0.000) 10.790 2.579 ( -0.804 -5.700 0.000) 5.756 2.584 ( 1.203 1.690 0.000) 2.075 2.732 ( 4.217 6.163 0.000) 7.467 2.821 ( 2.453 3.171 0.000) 4.009 2.977 ( 1.183 4.394 0.000) 4.551 3.067 ( 3.355 11.362 0.000) 11.847 3.130 ( -5.439 15.832 0.000) 16.741 3.222 ( -3.571 11.935 0.000) 12.458 3.695 ( 24.976 -3.383 0.000) 25.204 3.721 ( 24.338 -3.853 0.000) 24.641 4.400 ( 1.245 3.490 0.000) 3.705 4.521 ( 1.483 4.550 0.000) 4.785 5.113 ( -13.046 -4.807 0.000) 13.904 5.141 ( -12.453 -5.028 0.000) 13.430 5.305 ( -3.939 -6.175 0.000) 7.324 5.342 ( -4.169 -5.876 0.000) 7.205 5.904 ( 0.458 -2.451 0.000) 2.493 6.025 ( -0.342 -2.871 0.000) 2.891 6.041 ( 1.302 4.175 0.000) 4.373 6.150 ( 3.302 1.257 0.000) 3.533 6.166 ( 1.092 4.205 0.000) 4.344 6.301 ( 2.540 1.205 0.000) 2.811 6.302 ( -0.979 0.527 0.000) 1.112 6.459 ( -1.237 -0.422 0.000) 1.307 7.232 ( -0.898 -3.168 0.000) 3.293 7.269 ( -0.592 -3.314 0.000) 3.367 7.791 ( -0.023 -2.513 0.000) 2.513 7.829 ( 0.000 -2.909 0.000) 2.909 8.177 ( 4.042 4.751 0.000) 6.238 8.270 ( 3.178 4.925 0.000) 5.861 8.347 ( -2.138 0.295 0.000) 2.159 8.395 ( -1.594 0.843 0.000) 1.804 11.306 ( -0.108 0.198 0.000) 0.226 11.359 ( 0.149 0.683 0.000) 0.699 12.904 ( 0.284 2.026 0.000) 2.046 13.063 ( -0.854 1.322 0.000) 1.574 13.147 ( 1.272 2.832 0.000) 3.105 13.253 ( 1.926 0.121 0.000) 1.930 13.376 ( 2.097 1.822 0.000) 2.778 13.613 ( -1.990 -2.809 0.000) 3.442======================= Grid point 22 (12/45) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.781 ( 7.277 -0.480 0.000) 7.293 1.807 ( 10.736 9.667 0.000) 14.447 1.818 ( 4.806 0.178 0.000) 4.809 1.916 ( 5.433 -4.400 0.000) 6.991 1.962 ( -5.897 -4.364 0.000) 7.336 2.051 ( 0.033 0.686 0.000) 0.686 2.055 ( -5.819 -6.298 0.000) 8.575 2.116 ( -2.345 -0.388 0.000) 2.377 2.126 ( -6.650 -0.823 0.000) 6.701 2.168 ( -4.094 5.155 0.000) 6.583 2.268 ( 0.909 -6.365 0.000) 6.429 2.295 ( -1.389 -3.225 0.000) 3.512 2.304 ( -1.360 -8.143 0.000) 8.256 2.566 ( -0.320 -6.377 0.000) 6.385 2.568 ( 0.906 -0.680 0.000) 1.132 2.636 ( 2.568 8.649 0.000) 9.022 2.788 ( 1.401 5.776 0.000) 5.944 2.849 ( 0.401 2.206 0.000) 2.242 2.993 ( 0.670 2.615 0.000) 2.700 3.038 ( -3.126 20.732 0.000) 20.967 3.092 ( -0.267 18.612 0.000) 18.614 3.191 ( 0.018 7.322 0.000) 7.322 4.194 ( 22.035 -2.682 0.000) 22.197 4.222 ( 22.687 -2.338 0.000) 22.808 4.412 ( -0.380 4.062 0.000) 4.080 4.529 ( -1.706 4.726 0.000) 5.024 4.789 ( -16.768 -4.645 0.000) 17.399 4.832 ( -15.545 -4.399 0.000) 16.155 5.255 ( -1.182 -7.169 0.000) 7.266 5.287 ( -1.328 -7.007 0.000) 7.132 5.922 ( 0.801 -2.213 0.000) 2.354 6.032 ( 0.506 -2.429 0.000) 2.481 6.053 ( 0.164 4.473 0.000) 4.476 6.175 ( 0.059 4.733 0.000) 4.733 6.217 ( 3.130 1.029 0.000) 3.295 6.271 ( -2.126 0.831 0.000) 2.283 6.347 ( 1.619 1.398 0.000) 2.139 6.433 ( -1.101 -0.665 0.000) 1.286 7.222 ( -0.214 -3.989 0.000) 3.995 7.263 ( -0.076 -4.247 0.000) 4.248 7.791 ( -0.023 -3.882 0.000) 3.882 7.828 ( -0.051 -4.428 0.000) 4.428 8.246 ( 2.841 3.858 0.000) 4.791 8.302 ( -2.263 2.201 0.000) 3.157 8.322 ( 2.187 4.255 0.000) 4.785 8.362 ( -1.759 2.857 0.000) 3.355 11.304 ( -0.031 0.424 0.000) 0.425 11.360 ( 0.015 0.775 0.000) 0.775 12.908 ( 0.099 2.893 0.000) 2.895 13.053 ( -0.205 2.296 0.000) 2.305 13.164 ( 0.408 3.112 0.000) 3.139 13.282 ( 0.794 -0.389 0.000) 0.884 13.406 ( 0.764 2.298 0.000) 2.422 13.585 ( -0.712 -3.000 0.000) 3.083======================= Grid point 30 (13/45) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 2.757 2.757 0.000) 3.899 1.756 ( 0.173 0.173 0.000) 0.244 1.785 ( 12.307 12.307 0.000) 17.405 1.810 ( 4.687 4.687 0.000) 6.628 1.963 ( -6.125 -6.125 0.000) 8.662 2.055 ( -0.893 -0.893 0.000) 1.263 2.056 ( -6.353 -6.353 0.000) 8.984 2.116 ( -0.116 -0.116 0.000) 0.164 2.140 ( -4.189 -4.189 0.000) 5.924 2.185 ( -3.124 -3.124 0.000) 4.418 2.194 ( 0.692 0.692 0.000) 0.979 2.326 ( -5.203 -5.203 0.000) 7.358 2.441 ( -3.483 -3.483 0.000) 4.925 2.446 ( -2.975 -2.975 0.000) 4.207 2.523 ( -1.726 -1.726 0.000) 2.441 2.678 ( 6.086 6.086 0.000) 8.608 2.828 ( 3.396 3.396 0.000) 4.803 2.881 ( 2.203 2.203 0.000) 3.115 2.980 ( -1.510 -1.510 0.000) 2.135 3.227 ( 5.065 5.065 0.000) 7.163 3.538 ( 12.027 12.027 0.000) 17.008 3.581 ( 10.959 10.959 0.000) 15.498 3.692 ( 11.787 11.787 0.000) 16.669 3.708 ( 12.564 12.564 0.000) 17.768 4.460 ( 2.387 2.387 0.000) 3.375 4.595 ( 2.631 2.631 0.000) 3.720 5.000 ( -8.519 -8.519 0.000) 12.048 5.021 ( -8.491 -8.491 0.000) 12.009 5.121 ( -9.590 -9.590 0.000) 13.562 5.172 ( -9.106 -9.106 0.000) 12.878 5.893 ( 1.082 1.082 0.000) 1.531 6.004 ( 0.495 0.495 0.000) 0.700 6.113 ( 2.537 2.537 0.000) 3.588 6.180 ( 1.957 1.957 0.000) 2.768 6.236 ( 2.424 2.424 0.000) 3.428 6.302 ( -0.590 -0.590 0.000) 0.835 6.328 ( 1.600 1.600 0.000) 2.262 6.444 ( -1.113 -1.113 0.000) 1.575 7.179 ( -2.030 -2.030 0.000) 2.871 7.215 ( -1.916 -1.916 0.000) 2.709 7.748 ( -1.742 -1.742 0.000) 2.464 7.780 ( -1.917 -1.917 0.000) 2.710 8.259 ( 3.329 3.329 0.000) 4.708 8.348 ( 2.937 2.937 0.000) 4.153 8.349 ( -0.144 -0.144 0.000) 0.204 8.408 ( 0.403 0.403 0.000) 0.570 11.310 ( 0.186 0.186 0.000) 0.263 11.369 ( 0.297 0.297 0.000) 0.421 12.942 ( 1.629 1.629 0.000) 2.303 13.086 ( 0.891 0.891 0.000) 1.260 13.200 ( 2.076 2.076 0.000) 2.936 13.260 ( 0.637 0.637 0.000) 0.901 13.418 ( 2.100 2.100 0.000) 2.969 13.562 ( -2.127 -2.127 0.000) 3.007======================= Grid point 31 (14/45) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.737 ( 3.173 -1.811 0.000) 3.654 1.790 ( 2.217 -2.518 0.000) 3.355 1.856 ( -2.919 -4.114 0.000) 5.045 1.901 ( -1.296 -1.913 0.000) 2.310 1.968 ( 1.699 0.454 0.000) 1.759 1.996 ( 6.655 7.053 0.000) 9.697 2.023 ( -0.020 -3.806 0.000) 3.806 2.085 ( -0.324 -5.842 0.000) 5.851 2.119 ( -0.662 0.820 0.000) 1.054 2.140 ( -0.850 -1.741 0.000) 1.938 2.182 ( -8.136 -1.459 0.000) 8.265 2.221 ( 1.198 -0.739 0.000) 1.408 2.308 ( -5.105 3.015 0.000) 5.929 2.441 ( -0.643 -5.632 0.000) 5.669 2.500 ( -0.448 -5.629 0.000) 5.647 2.765 ( 2.281 4.274 0.000) 4.844 2.877 ( 1.658 3.227 0.000) 3.628 2.900 ( -0.165 2.547 0.000) 2.553 2.952 ( -0.892 -3.057 0.000) 3.184 3.295 ( 1.768 4.485 0.000) 4.821 3.565 ( -0.663 27.154 0.000) 27.162 3.595 ( -0.781 27.064 0.000) 27.076 4.145 ( 22.659 -1.944 0.000) 22.743 4.184 ( 23.590 -1.194 0.000) 23.620 4.487 ( -0.331 3.197 0.000) 3.214 4.611 ( -3.349 3.349 0.000) 4.736 4.703 ( -17.146 -3.708 0.000) 17.542 4.750 ( -13.994 -3.649 0.000) 14.462 5.025 ( -1.625 -15.400 0.000) 15.486 5.067 ( -1.966 -14.656 0.000) 14.788 5.921 ( 1.055 1.623 0.000) 1.936 6.023 ( 0.799 1.056 0.000) 1.324 6.138 ( 0.345 3.729 0.000) 3.745 6.230 ( 2.688 0.334 0.000) 2.709 6.262 ( 0.426 3.682 0.000) 3.707 6.277 ( -1.847 -0.244 0.000) 1.863 6.365 ( 1.779 0.524 0.000) 1.854 6.417 ( -1.370 -0.925 0.000) 1.653 7.152 ( -0.642 -2.752 0.000) 2.826 7.191 ( -0.563 -2.755 0.000) 2.812 7.723 ( -0.642 -2.691 0.000) 2.767 7.753 ( -0.709 -2.928 0.000) 3.012 8.311 ( 1.897 2.532 0.000) 3.164 8.339 ( -0.847 1.383 0.000) 1.621 8.391 ( 1.433 2.561 0.000) 2.935 8.409 ( -0.379 1.772 0.000) 1.812 11.313 ( 0.074 0.354 0.000) 0.362 11.372 ( 0.040 0.352 0.000) 0.355 12.966 ( 0.617 2.596 0.000) 2.668 13.098 ( 0.336 2.008 0.000) 2.036 13.225 ( 0.520 2.694 0.000) 2.744 13.275 ( 0.573 -0.273 0.000) 0.634 13.451 ( 0.999 2.053 0.000) 2.283 13.531 ( -0.869 -2.219 0.000) 2.383======================= Grid point 40 (15/45) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( 0.214 0.214 0.000) 0.302 1.752 ( -1.641 -1.641 0.000) 2.321 1.804 ( -0.020 -0.020 0.000) 0.028 1.841 ( -2.744 -2.744 0.000) 3.880 1.911 ( -3.399 -3.399 0.000) 4.807 1.960 ( -3.720 -3.720 0.000) 5.261 2.065 ( 5.874 5.874 0.000) 8.307 2.109 ( 2.247 2.247 0.000) 3.178 2.134 ( -0.321 -0.321 0.000) 0.455 2.165 ( -2.190 -2.190 0.000) 3.097 2.171 ( 3.129 3.129 0.000) 4.425 2.202 ( -0.478 -0.478 0.000) 0.676 2.348 ( -0.394 -0.394 0.000) 0.558 2.360 ( -1.048 -1.048 0.000) 1.482 2.382 ( -4.481 -4.481 0.000) 6.338 2.819 ( 1.245 1.245 0.000) 1.761 2.897 ( -1.802 -1.802 0.000) 2.549 2.925 ( 1.512 1.512 0.000) 2.139 2.934 ( 0.619 0.619 0.000) 0.875 3.355 ( 1.500 1.500 0.000) 2.122 4.037 ( 11.100 11.100 0.000) 15.697 4.055 ( 10.707 10.707 0.000) 15.142 4.168 ( 11.447 11.447 0.000) 16.189 4.238 ( 12.813 12.813 0.000) 18.120 4.534 ( 0.997 0.997 0.000) 1.410 4.628 ( -9.159 -9.159 0.000) 12.953 4.654 ( -8.903 -8.903 0.000) 12.591 4.667 ( 0.352 0.352 0.000) 0.498 4.683 ( -11.316 -11.316 0.000) 16.004 4.748 ( -10.902 -10.902 0.000) 15.418 5.958 ( 1.339 1.339 0.000) 1.893 6.049 ( 0.992 0.992 0.000) 1.403 6.194 ( 1.453 1.453 0.000) 2.055 6.237 ( 0.781 0.781 0.000) 1.104 6.262 ( -1.195 -1.195 0.000) 1.690 6.316 ( 1.493 1.493 0.000) 2.111 6.375 ( 0.639 0.639 0.000) 0.904 6.396 ( -1.130 -1.130 0.000) 1.598 7.115 ( -0.923 -0.923 0.000) 1.306 7.155 ( -0.889 -0.889 0.000) 1.257 7.686 ( -0.963 -0.963 0.000) 1.362 7.713 ( -1.040 -1.040 0.000) 1.471 8.347 ( 1.083 1.083 0.000) 1.532 8.356 ( 0.222 0.222 0.000) 0.314 8.426 ( 0.959 0.959 0.000) 1.357 8.431 ( 0.439 0.439 0.000) 0.621 11.318 ( 0.133 0.133 0.000) 0.188 11.375 ( 0.053 0.053 0.000) 0.074 13.004 ( 1.050 1.050 0.000) 1.485 13.128 ( 0.794 0.794 0.000) 1.122 13.263 ( 0.898 0.898 0.000) 1.270 13.272 ( 0.053 0.053 0.000) 0.076 13.482 ( 0.901 0.901 0.000) 1.275 13.500 ( -0.861 -0.861 0.000) 1.217======================= Grid point 81 (16/45) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.407 ( -0.000 0.000 21.030) 21.030 0.407 ( 0.000 0.000 21.030) 21.030 0.716 ( 0.000 0.000 36.861) 36.861 1.146 ( -0.000 0.000 -15.511) 15.511 1.146 ( 0.000 0.000 -15.511) 15.511 1.898 ( 0.000 0.000 8.279) 8.279 1.898 ( 0.000 0.000 8.279) 8.279 1.950 ( 0.000 0.000 -24.525) 24.525 2.176 ( -0.000 -0.000 0.242) 0.242 2.176 ( 0.000 0.000 0.242) 0.242 2.265 ( 0.000 0.000 -3.094) 3.094 2.265 ( -0.000 0.000 -3.094) 3.094 2.473 ( 0.000 0.000 0.543) 0.543 2.502 ( 0.000 0.000 -0.675) 0.675 2.630 ( -0.000 0.000 -0.072) 0.072 2.642 ( 0.000 0.000 -1.533) 1.533 2.822 ( 0.000 0.000 0.964) 0.964 2.865 ( -0.000 -0.000 -0.829) 0.829 3.106 ( 0.000 0.000 12.258) 12.258 3.161 ( 0.000 0.000 0.088) 0.088 3.161 ( 0.000 0.000 0.088) 0.088 3.229 ( -0.000 -0.000 -0.104) 0.104 3.229 ( 0.000 0.000 -0.104) 0.104 3.402 ( 0.000 0.000 -3.175) 3.175 4.407 ( -0.000 -0.000 2.443) 2.443 4.533 ( 0.000 -0.000 -2.720) 2.720 5.530 ( 0.000 0.000 0.269) 0.269 5.530 ( 0.000 0.000 0.269) 0.269 5.564 ( 0.000 0.000 -0.295) 0.295 5.564 ( -0.000 0.000 -0.295) 0.295 5.930 ( 0.000 0.000 0.081) 0.081 5.935 ( -0.000 0.000 -0.117) 0.117 6.007 ( -0.000 -0.000 0.590) 0.590 6.007 ( 0.000 0.000 0.590) 0.590 6.155 ( 0.000 0.000 -0.581) 0.581 6.155 ( 0.000 0.000 -0.581) 0.581 6.470 ( 0.000 0.000 0.237) 0.237 6.480 ( -0.000 0.000 -0.210) 0.210 7.339 ( 0.000 0.000 0.362) 0.362 7.357 ( 0.000 0.000 -0.376) 0.376 7.761 ( -0.000 0.000 0.421) 0.421 7.761 ( 0.000 0.000 0.421) 0.421 7.782 ( 0.000 0.000 -0.429) 0.429 7.782 ( 0.000 0.000 -0.429) 0.429 8.520 ( 0.000 0.000 0.419) 0.419 8.540 ( -0.000 0.000 -0.405) 0.405 11.340 ( 0.000 0.000 0.163) 0.163 11.348 ( 0.000 0.000 -0.165) 0.165 13.032 ( 0.000 0.000 0.710) 0.710 13.032 ( -0.000 0.000 0.710) 0.710 13.229 ( 0.000 0.000 -0.678) 0.678 13.229 ( 0.000 0.000 -0.678) 0.678 13.261 ( 0.000 0.000 0.216) 0.216 13.271 ( 0.000 0.000 -0.214) 0.214======================= Grid point 82 (17/45) =======================q-point: ( 0.11 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 18.651 0.000 13.403) 22.967 0.668 ( 13.470 0.000 18.932) 23.235 1.093 ( 33.303 0.000 17.459) 37.602 1.264 ( 10.972 0.000 -14.124) 17.885 1.346 ( 14.600 0.000 -15.653) 21.405 1.905 ( 2.302 0.000 -1.186) 2.589 1.935 ( 3.288 0.000 8.442) 9.060 2.035 ( 7.331 0.000 -9.732) 12.184 2.181 ( 0.399 0.000 0.488) 0.630 2.205 ( 3.287 0.000 1.810) 3.752 2.276 ( 1.053 0.000 -3.085) 3.260 2.411 ( 7.340 0.000 -6.849) 10.039 2.460 ( -1.410 0.000 0.477) 1.488 2.497 ( 1.001 0.000 -1.880) 2.130 2.618 ( -1.195 0.000 -0.065) 1.197 2.637 ( -0.539 0.000 -1.706) 1.789 2.779 ( -4.683 0.000 1.083) 4.806 2.826 ( -3.891 0.000 -0.933) 4.001 2.980 ( -9.000 0.000 6.352) 11.015 2.994 ( -14.710 0.000 5.079) 15.562 3.205 ( 0.862 0.000 0.905) 1.250 3.207 ( -3.261 0.000 3.827) 5.028 3.237 ( 2.675 0.000 1.724) 3.183 3.302 ( 3.128 0.000 -0.259) 3.139 4.372 ( -5.240 0.000 3.291) 6.188 4.382 ( -1.764 0.000 0.990) 2.023 5.494 ( -3.081 0.000 0.476) 3.118 5.517 ( -2.022 0.000 -0.394) 2.060 5.533 ( -2.141 0.000 0.315) 2.164 5.559 ( -1.297 0.000 -0.849) 1.551 5.878 ( 0.179 0.000 3.552) 3.556 5.957 ( 1.774 0.000 -0.773) 1.935 6.010 ( 0.244 0.000 0.847) 0.882 6.023 ( 1.521 0.000 0.364) 1.564 6.177 ( 1.786 0.000 -0.297) 1.811 6.206 ( 0.012 0.000 -1.807) 1.807 6.423 ( -3.879 0.000 0.460) 3.907 6.458 ( -0.927 0.000 -1.477) 1.744 7.332 ( -0.491 0.000 0.409) 0.639 7.352 ( -0.303 0.000 -0.394) 0.497 7.794 ( 2.600 0.000 0.774) 2.713 7.804 ( 3.713 0.000 0.353) 3.729 7.832 ( 4.244 0.000 -0.158) 4.247 7.858 ( 4.375 0.000 -1.421) 4.600 8.497 ( -2.268 0.000 0.428) 2.308 8.517 ( -2.194 0.000 -0.432) 2.236 11.333 ( -0.644 0.000 0.218) 0.680 11.344 ( -0.330 0.000 -0.261) 0.421 12.977 ( -5.323 0.000 5.904) 7.949 13.048 ( 1.246 0.000 1.125) 1.679 13.076 ( 3.595 0.000 -0.065) 3.595 13.145 ( -4.917 0.000 -2.203) 5.388 13.333 ( 3.121 0.000 2.579) 4.049 13.596 ( 7.311 0.000 -11.489) 13.617======================= Grid point 83 (18/45) =======================q-point: ( 0.22 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( 15.685 0.000 11.976) 19.734 1.036 ( 18.860 0.000 8.146) 20.544 1.519 ( 14.263 0.000 -13.028) 19.317 1.539 ( 4.815 0.000 -14.192) 14.986 1.765 ( 28.503 0.000 6.820) 29.308 2.002 ( 4.649 0.000 3.720) 5.954 2.028 ( 5.971 0.000 8.081) 10.047 2.195 ( 1.024 0.000 0.825) 1.314 2.207 ( 8.080 0.000 -5.797) 9.945 2.303 ( 1.807 0.000 -0.144) 1.813 2.314 ( 5.658 0.000 1.039) 5.752 2.414 ( -3.278 0.000 -1.034) 3.437 2.416 ( -2.238 0.000 1.492) 2.690 2.572 ( -2.602 0.000 -0.543) 2.658 2.607 ( -3.471 0.000 -1.580) 3.813 2.609 ( -4.719 0.000 -1.118) 4.850 2.624 ( 0.700 0.000 -0.692) 0.984 2.733 ( -2.721 0.000 -2.743) 3.864 2.790 ( -6.034 0.000 2.713) 6.616 2.843 ( -3.444 0.000 1.449) 3.736 3.114 ( -5.588 0.000 2.189) 6.001 3.136 ( -5.254 0.000 0.835) 5.320 3.417 ( 14.085 0.000 0.937) 14.116 3.475 ( 13.375 0.000 -1.555) 13.465 4.322 ( -1.065 0.000 1.218) 1.618 4.358 ( -0.428 0.000 -0.402) 0.587 5.427 ( -3.312 0.000 0.522) 3.353 5.452 ( -4.342 0.000 -0.498) 4.370 5.466 ( -5.159 0.000 0.318) 5.169 5.487 ( -6.514 0.000 -0.508) 6.533 5.904 ( 1.566 0.000 2.030) 2.564 5.985 ( 0.697 0.000 -1.476) 1.632 6.023 ( 1.422 0.000 1.349) 1.960 6.064 ( 2.434 0.000 -0.135) 2.437 6.184 ( -1.161 0.000 -0.060) 1.162 6.209 ( 1.195 0.000 -0.910) 1.502 6.350 ( -2.815 0.000 1.747) 3.313 6.446 ( -0.536 0.000 -2.372) 2.432 7.327 ( 0.037 0.000 0.578) 0.579 7.353 ( 0.466 0.000 -0.510) 0.691 7.854 ( 3.037 0.000 1.150) 3.247 7.892 ( 4.583 0.000 -0.463) 4.607 7.921 ( 4.311 0.000 0.389) 4.328 7.947 ( 4.702 0.000 -0.596) 4.740 8.432 ( -4.006 0.000 0.461) 4.033 8.455 ( -3.906 0.000 -0.472) 3.935 11.319 ( -0.719 0.000 0.356) 0.802 11.337 ( -0.351 0.000 -0.412) 0.541 12.910 ( -2.199 0.000 3.406) 4.054 13.052 ( -3.665 0.000 -2.592) 4.489 13.075 ( 1.301 0.000 1.622) 2.080 13.156 ( 3.435 0.000 -1.790) 3.874 13.383 ( 1.950 0.000 4.850) 5.227 13.653 ( 0.296 0.000 -6.802) 6.809======================= Grid point 84 (19/45) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 16.522 0.000 5.740) 17.491 1.368 ( 13.519 0.000 4.587) 14.276 1.651 ( 8.056 0.000 -6.408) 10.294 1.786 ( 11.320 0.000 -11.080) 15.840 2.055 ( 1.304 0.000 3.431) 3.670 2.123 ( 5.281 0.000 0.417) 5.298 2.193 ( 8.571 0.000 5.605) 10.241 2.222 ( -6.368 0.000 -0.380) 6.379 2.234 ( 3.604 0.000 2.434) 4.349 2.291 ( -3.350 0.000 0.378) 3.371 2.317 ( -5.321 0.000 -1.805) 5.619 2.329 ( -3.098 0.000 2.735) 4.133 2.411 ( -5.897 0.000 1.782) 6.161 2.475 ( 5.446 0.000 -1.040) 5.544 2.528 ( -1.358 0.000 -2.467) 2.817 2.536 ( -2.748 0.000 0.235) 2.758 2.667 ( -3.456 0.000 1.353) 3.711 2.759 ( 4.296 0.000 0.102) 4.298 2.762 ( 2.204 0.000 -2.731) 3.509 2.840 ( 2.666 0.000 -2.251) 3.489 2.993 ( -6.100 0.000 1.703) 6.333 3.027 ( -4.920 0.000 0.398) 4.936 3.804 ( 23.484 0.000 0.494) 23.489 3.839 ( 22.220 0.000 -0.976) 22.242 4.308 ( -0.453 0.000 1.111) 1.200 4.360 ( 0.347 0.000 -1.000) 1.058 5.254 ( -14.190 0.000 0.431) 14.197 5.277 ( -14.050 0.000 -0.513) 14.059 5.371 ( -2.289 0.000 0.595) 2.366 5.399 ( -2.368 0.000 -0.589) 2.440 5.930 ( 0.941 0.000 1.250) 1.565 5.998 ( 0.750 0.000 -1.873) 2.017 6.063 ( 2.381 0.000 1.840) 3.009 6.115 ( 2.520 0.000 -0.182) 2.526 6.177 ( 0.346 0.000 0.112) 0.364 6.221 ( 0.037 0.000 -1.637) 1.638 6.311 ( -1.270 0.000 2.928) 3.191 6.433 ( -0.682 0.000 -2.488) 2.579 7.334 ( 0.544 0.000 0.725) 0.907 7.368 ( 0.871 0.000 -0.681) 1.106 7.906 ( 2.058 0.000 1.212) 2.389 7.961 ( 2.116 0.000 -1.185) 2.425 8.016 ( 5.156 0.000 0.821) 5.221 8.047 ( 5.151 0.000 -0.561) 5.181 8.341 ( -4.917 0.000 0.503) 4.942 8.366 ( -4.839 0.000 -0.504) 4.865 11.306 ( -0.487 0.000 0.485) 0.687 11.331 ( -0.191 0.000 -0.559) 0.591 12.877 ( -1.150 0.000 2.577) 2.822 12.997 ( -1.818 0.000 -2.361) 2.980 13.097 ( 0.873 0.000 1.963) 2.148 13.210 ( 1.904 0.000 -3.292) 3.803 13.413 ( 1.005 0.000 5.551) 5.641 13.644 ( -0.856 0.000 -4.622) 4.700======================= Grid point 85 (20/45) =======================q-point: ( 0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( 7.580 0.000 3.479) 8.340 1.600 ( 13.531 0.000 3.002) 13.860 1.828 ( 6.239 0.000 -2.766) 6.824 1.893 ( -4.218 0.000 -6.355) 7.627 2.049 ( -3.402 0.000 1.031) 3.555 2.097 ( -0.543 0.000 2.689) 2.743 2.102 ( 1.137 0.000 -1.723) 2.065 2.179 ( -6.819 0.000 1.557) 6.994 2.204 ( -4.225 0.000 -1.704) 4.556 2.265 ( -2.044 0.000 3.152) 3.757 2.309 ( 1.158 0.000 -3.187) 3.391 2.330 ( 4.455 0.000 4.299) 6.191 2.397 ( 1.122 0.000 -1.434) 1.821 2.495 ( 0.455 0.000 1.539) 1.605 2.533 ( 1.625 0.000 -3.340) 3.714 2.572 ( 2.442 0.000 -1.502) 2.866 2.584 ( -4.511 0.000 4.869) 6.638 2.760 ( -1.443 0.000 -3.045) 3.369 2.833 ( 2.234 0.000 0.563) 2.304 2.892 ( -3.187 0.000 2.667) 4.156 2.906 ( 2.971 0.000 -2.196) 3.695 2.956 ( -2.328 0.000 -0.174) 2.335 4.281 ( 20.584 0.000 0.270) 20.586 4.297 ( 16.317 0.000 -0.180) 16.318 4.303 ( 3.467 0.000 1.063) 3.626 4.366 ( 0.209 0.000 -1.320) 1.337 4.922 ( -16.519 0.000 0.529) 16.528 4.949 ( -16.133 0.000 -0.598) 16.144 5.340 ( -0.786 0.000 0.529) 0.947 5.367 ( -0.849 0.000 -0.566) 1.020 5.942 ( 0.295 0.000 1.058) 1.098 6.010 ( 0.323 0.000 -2.177) 2.201 6.110 ( 1.749 0.000 2.176) 2.792 6.155 ( 1.183 0.000 0.650) 1.350 6.187 ( 0.405 0.000 -0.809) 0.905 6.214 ( -0.560 0.000 -1.398) 1.506 6.293 ( -0.508 0.000 2.999) 3.042 6.421 ( -0.419 0.000 -2.572) 2.606 7.343 ( 0.313 0.000 0.802) 0.861 7.382 ( 0.426 0.000 -0.784) 0.892 7.934 ( 0.700 0.000 1.112) 1.314 7.986 ( 0.555 0.000 -1.071) 1.206 8.118 ( 4.633 0.000 0.676) 4.682 8.149 ( 4.707 0.000 -0.605) 4.746 8.242 ( -4.583 0.000 0.528) 4.613 8.267 ( -4.654 0.000 -0.507) 4.681 11.299 ( -0.167 0.000 0.561) 0.585 11.329 ( -0.045 0.000 -0.666) 0.667 12.863 ( -0.360 0.000 2.378) 2.405 12.975 ( -0.485 0.000 -2.254) 2.306 13.109 ( 0.302 0.000 2.118) 2.140 13.234 ( 0.576 0.000 -3.856) 3.899 13.425 ( 0.289 0.000 5.477) 5.485 13.629 ( -0.440 0.000 -3.745) 3.771======================= Grid point 91 (21/45) =======================q-point: ( 0.11 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.768 ( 10.680 10.680 15.091) 21.351 0.909 ( 16.518 16.518 8.752) 24.945 1.332 ( 20.724 20.724 9.122) 30.695 1.391 ( 9.697 9.697 -13.343) 19.133 1.459 ( 11.339 11.339 -12.081) 20.077 1.910 ( 0.811 0.811 8.024) 8.106 1.957 ( 4.975 4.975 -0.424) 7.049 2.142 ( 7.671 7.671 -6.960) 12.889 2.197 ( 1.111 1.111 0.415) 1.625 2.216 ( 2.074 2.074 3.939) 4.912 2.269 ( 0.193 0.193 -2.140) 2.157 2.413 ( -3.424 -3.424 0.019) 4.842 2.468 ( 2.073 2.073 -5.178) 5.950 2.512 ( 0.884 0.884 -0.416) 1.318 2.584 ( -0.831 -0.831 -0.518) 1.284 2.686 ( 2.747 2.747 -2.898) 4.846 2.750 ( -3.278 -3.278 1.046) 4.752 2.798 ( -2.809 -2.809 -0.957) 4.086 2.880 ( -8.717 -8.717 4.528) 13.133 2.931 ( -5.204 -5.204 5.525) 9.202 3.156 ( -0.133 -0.133 0.211) 0.282 3.235 ( 0.322 0.322 -0.208) 0.501 3.250 ( 1.237 1.237 2.170) 2.787 3.287 ( 0.229 0.229 1.081) 1.129 4.334 ( -0.725 -0.725 0.903) 1.366 4.407 ( 0.065 0.065 1.086) 1.090 5.474 ( -2.844 -2.844 0.301) 4.033 5.496 ( -1.479 -1.479 0.348) 2.120 5.501 ( -3.139 -3.139 -0.327) 4.452 5.533 ( -1.663 -1.663 -0.531) 2.412 5.895 ( 1.914 1.914 2.572) 3.734 5.991 ( 2.338 2.338 -0.907) 3.428 6.011 ( -0.315 -0.315 0.614) 0.759 6.032 ( 1.258 1.258 0.671) 1.902 6.181 ( 1.243 1.243 -0.670) 1.881 6.198 ( -2.229 -2.229 -0.755) 3.241 6.391 ( -2.543 -2.543 0.910) 3.710 6.457 ( -0.046 -0.046 -2.071) 2.072 7.320 ( -0.936 -0.936 0.384) 1.378 7.339 ( -0.880 -0.880 -0.399) 1.307 7.781 ( 0.766 0.766 0.453) 1.175 7.804 ( 0.889 0.889 -0.454) 1.336 7.874 ( 4.752 4.752 0.395) 6.732 7.969 ( 5.839 5.839 -0.199) 8.261 8.476 ( -1.974 -1.974 0.416) 2.822 8.498 ( -1.881 -1.881 -0.401) 2.690 11.327 ( -0.502 -0.502 0.185) 0.734 11.344 ( -0.064 -0.064 -0.221) 0.238 12.947 ( -1.814 -1.814 4.206) 4.927 13.056 ( 1.158 1.158 0.729) 1.792 13.100 ( 1.131 1.131 -1.168) 1.981 13.197 ( -1.432 -1.432 1.286) 2.399 13.253 ( 1.201 1.201 -0.696) 1.836 13.655 ( 2.071 2.071 -7.101) 7.681======================= Grid point 92 (22/45) =======================q-point: ( 0.22 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( 15.168 8.313 8.810) 19.411 1.226 ( 15.068 13.584 6.220) 21.219 1.540 ( 4.319 1.275 -13.457) 14.190 1.601 ( 10.573 5.363 -11.103) 16.242 1.899 ( 23.348 12.903 5.953) 27.333 1.971 ( 4.823 -1.345 6.101) 7.892 2.074 ( 4.859 4.731 4.605) 8.198 2.209 ( 0.803 1.882 1.043) 2.297 2.276 ( 1.139 0.391 2.304) 2.599 2.292 ( 2.128 -1.256 1.464) 2.873 2.331 ( -2.329 -3.802 -0.779) 4.526 2.340 ( 8.602 5.399 -5.006) 11.323 2.438 ( -2.843 -2.421 -0.618) 3.785 2.519 ( -1.732 -1.121 -0.899) 2.250 2.580 ( -3.013 0.522 -0.202) 3.065 2.622 ( -7.013 0.462 2.638) 7.507 2.711 ( -3.550 0.035 -2.593) 4.397 2.747 ( 2.064 2.736 -4.321) 5.515 2.749 ( -2.387 -2.558 1.532) 3.819 2.873 ( -0.230 4.157 1.531) 4.436 3.117 ( -4.061 1.472 1.118) 4.462 3.170 ( -4.998 3.409 0.533) 6.073 3.380 ( 13.106 -3.410 0.933) 13.574 3.426 ( 12.998 -4.223 -1.038) 13.706 4.336 ( 0.475 1.710 0.747) 1.926 4.404 ( 0.018 3.274 -0.424) 3.301 5.392 ( -5.329 -3.536 0.348) 6.405 5.415 ( -5.581 -4.080 -0.379) 6.924 5.445 ( -4.017 -0.962 0.269) 4.139 5.477 ( -4.150 -0.959 -0.332) 4.272 5.939 ( 1.920 3.011 1.660) 3.938 5.989 ( -0.937 -1.799 0.583) 2.111 6.036 ( 1.417 2.667 -1.216) 3.256 6.074 ( 2.853 1.084 0.654) 3.121 6.139 ( -2.517 -3.740 -0.534) 4.539 6.219 ( 2.165 0.826 -0.794) 2.449 6.344 ( -1.873 -0.437 1.901) 2.704 6.453 ( -0.438 0.494 -2.238) 2.333 7.305 ( -0.480 -1.906 0.486) 2.025 7.328 ( -0.148 -2.085 -0.472) 2.142 7.815 ( 2.168 -1.621 0.679) 2.791 7.845 ( 2.585 -2.164 -0.579) 3.420 7.977 ( 5.233 5.404 0.301) 7.529 8.072 ( 4.441 6.788 0.081) 8.112 8.421 ( -3.414 -1.099 0.409) 3.610 8.446 ( -3.193 -0.885 -0.403) 3.338 11.316 ( -0.535 -0.186 0.289) 0.636 11.342 ( -0.144 0.380 -0.322) 0.519 12.915 ( -1.389 0.412 3.011) 3.341 13.063 ( -3.169 0.589 -2.483) 4.069 13.089 ( 1.386 1.176 1.012) 2.080 13.185 ( 1.826 2.839 -0.307) 3.390 13.337 ( 3.958 -3.020 2.259) 5.467 13.658 ( -1.131 -0.249 -4.371) 4.522======================= Grid point 93 (23/45) =======================q-point: ( 0.33 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( 15.866 6.937 3.868) 17.743 1.498 ( 11.413 9.270 2.983) 15.003 1.650 ( 8.087 0.340 -5.390) 9.724 1.802 ( 8.967 -0.150 -8.014) 12.027 2.050 ( 2.367 -0.734 3.231) 4.072 2.144 ( 2.998 2.063 0.203) 3.645 2.178 ( -2.374 -1.086 2.131) 3.370 2.218 ( -2.883 -1.792 1.374) 3.662 2.243 ( -1.431 0.651 0.744) 1.740 2.289 ( 3.121 -0.190 0.709) 3.207 2.307 ( -2.985 -1.488 1.037) 3.493 2.336 ( -2.549 2.482 1.483) 3.855 2.417 ( -6.537 -0.170 3.217) 7.288 2.487 ( 1.126 -2.867 -1.073) 3.262 2.526 ( 3.399 4.714 -0.355) 5.822 2.576 ( 0.218 4.028 -1.224) 4.215 2.650 ( -1.896 -1.245 0.429) 2.309 2.737 ( 1.349 1.438 -2.955) 3.552 2.839 ( 3.375 1.840 -0.957) 3.961 2.856 ( -1.569 6.043 -1.521) 6.426 3.032 ( -4.323 3.330 1.668) 5.706 3.076 ( -3.028 4.483 0.152) 5.412 3.768 ( 23.874 -3.171 0.378) 24.086 3.796 ( 22.864 -3.708 -0.743) 23.175 4.344 ( 0.232 3.142 1.263) 3.394 4.411 ( 0.523 4.342 -1.265) 4.553 5.209 ( -13.557 -3.965 0.412) 14.131 5.230 ( -13.311 -4.037 -0.472) 13.918 5.370 ( -2.801 -0.696 0.503) 2.930 5.397 ( -3.012 -0.790 -0.504) 3.154 5.963 ( 0.726 2.306 1.201) 2.699 5.989 ( 0.807 -2.332 0.112) 2.470 6.055 ( 0.864 1.162 -1.293) 1.941 6.114 ( -0.357 -3.039 -0.394) 3.085 6.139 ( 3.381 1.478 1.063) 3.840 6.258 ( 1.530 1.865 -1.011) 2.616 6.316 ( -1.025 0.446 2.484) 2.723 6.438 ( -0.988 0.308 -2.250) 2.477 7.302 ( 0.161 -2.811 0.632) 2.886 7.332 ( 0.470 -3.102 -0.613) 3.197 7.856 ( 1.762 -3.238 0.813) 3.775 7.893 ( 1.956 -4.048 -0.687) 4.548 8.078 ( 4.761 5.092 0.286) 6.977 8.152 ( 3.618 6.423 -0.144) 7.373 8.344 ( -4.079 0.292 0.412) 4.110 8.374 ( -3.781 0.758 -0.410) 3.878 11.307 ( -0.326 0.125 0.454) 0.573 11.339 ( -0.141 0.635 -0.518) 0.832 12.893 ( -0.835 1.399 2.487) 2.973 13.012 ( -1.721 1.294 -2.335) 3.177 13.116 ( 1.063 1.750 1.775) 2.710 13.223 ( 1.636 1.300 -2.450) 3.220 13.397 ( 2.061 -1.209 3.970) 4.634 13.629 ( -1.418 -1.410 -3.545) 4.070======================= Grid point 94 (24/45) =======================q-point: ( 0.44 0.11 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( 11.065 5.895 1.214) 12.596 1.705 ( 9.826 7.386 2.628) 12.570 1.822 ( 5.698 -0.147 -2.611) 6.269 1.940 ( 2.116 1.281 -4.532) 5.163 2.034 ( -5.811 -2.340 -0.552) 6.289 2.067 ( -1.716 -0.755 2.417) 3.059 2.082 ( -4.047 -0.513 1.684) 4.413 2.133 ( -5.335 -3.578 -0.046) 6.424 2.153 ( -4.237 -3.205 -0.486) 5.335 2.236 ( -1.233 -2.437 0.469) 2.772 2.316 ( -0.791 -1.071 2.889) 3.181 2.403 ( 3.507 0.643 0.269) 3.575 2.424 ( 6.333 1.154 0.655) 6.470 2.471 ( -3.405 0.187 -0.369) 3.430 2.556 ( 0.858 1.897 -1.013) 2.315 2.595 ( 1.232 5.193 -0.597) 5.370 2.647 ( -0.988 6.977 0.490) 7.064 2.728 ( -2.604 -3.189 -1.852) 4.514 2.817 ( 1.692 2.956 -0.426) 3.432 2.873 ( -2.337 2.130 1.098) 3.348 2.989 ( 0.921 3.994 -0.024) 4.099 3.044 ( -1.021 6.136 -0.286) 6.227 4.248 ( 19.901 -2.230 0.343) 20.029 4.266 ( 20.513 -2.319 -0.435) 20.648 4.349 ( 0.929 3.463 1.387) 3.845 4.419 ( 0.025 4.185 -1.461) 4.432 4.882 ( -16.496 -3.607 0.529) 16.894 4.910 ( -16.048 -3.538 -0.611) 16.445 5.334 ( -0.901 -1.144 0.485) 1.535 5.358 ( -0.979 -1.325 -0.513) 1.725 5.976 ( 0.415 2.726 0.773) 2.864 6.004 ( 0.454 -2.988 -0.216) 3.030 6.075 ( 0.904 1.055 -0.437) 1.457 6.107 ( -0.379 -3.847 -0.822) 3.952 6.202 ( 2.583 2.321 1.352) 3.727 6.263 ( -1.163 1.978 0.574) 2.366 6.310 ( 0.403 1.458 1.105) 1.873 6.419 ( -0.699 -0.223 -2.416) 2.526 7.307 ( 0.175 -3.331 0.717) 3.412 7.341 ( 0.289 -3.640 -0.710) 3.719 7.881 ( 0.644 -4.124 0.831) 4.256 7.919 ( 0.655 -4.921 -0.744) 5.020 8.168 ( 4.068 4.047 0.435) 5.755 8.221 ( 3.123 5.103 -0.415) 5.997 8.263 ( -3.685 1.909 0.401) 4.169 8.298 ( -3.609 2.704 -0.375) 4.526 11.303 ( -0.094 0.337 0.615) 0.707 11.336 ( -0.064 0.662 -0.712) 0.974 12.882 ( -0.265 1.814 2.315) 2.953 12.991 ( -0.440 1.558 -2.208) 2.737 13.130 ( 0.361 1.992 2.038) 2.873 13.246 ( 0.567 1.032 -3.256) 3.462 13.423 ( 0.604 -0.102 4.585) 4.625 13.608 ( -0.568 -1.934 -3.345) 3.905======================= Grid point 101 (25/45) =======================q-point: ( 0.22 0.22 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.262 ( 13.281 13.281 4.619) 19.341 1.461 ( 9.667 9.667 3.632) 14.146 1.587 ( 3.393 3.393 -10.196) 11.269 1.686 ( 3.454 3.454 -6.365) 8.023 1.988 ( 2.601 2.601 2.388) 4.385 2.129 ( 3.100 3.100 0.714) 4.442 2.214 ( -5.764 -5.764 -0.221) 8.155 2.222 ( 3.719 3.719 6.525) 8.381 2.253 ( 0.180 0.180 0.160) 0.301 2.260 ( 8.143 8.143 4.724) 12.447 2.273 ( -0.272 -0.272 1.091) 1.157 2.345 ( -4.183 -4.183 2.537) 6.437 2.497 ( -3.046 -3.046 -0.946) 4.411 2.529 ( 8.904 8.904 -3.011) 12.947 2.584 ( -3.050 -3.050 -1.177) 4.471 2.597 ( -3.915 -3.915 1.305) 5.689 2.632 ( -0.769 -0.769 0.077) 1.091 2.753 ( 2.309 2.309 -1.075) 3.438 2.837 ( 5.321 5.321 -5.717) 9.450 3.007 ( 6.645 6.645 2.119) 9.633 3.204 ( 3.986 3.986 0.561) 5.665 3.285 ( 3.169 3.169 -0.468) 4.506 3.325 ( 4.144 4.144 0.350) 5.870 3.358 ( 4.234 4.234 -0.223) 5.991 4.379 ( 2.204 2.204 1.203) 3.341 4.464 ( 2.511 2.511 -1.265) 3.770 5.297 ( -5.946 -5.946 0.326) 8.415 5.314 ( -6.089 -6.089 -0.351) 8.618 5.401 ( -3.943 -3.943 0.231) 5.580 5.432 ( -3.945 -3.945 -0.246) 5.585 5.937 ( -2.413 -2.413 1.272) 3.642 5.997 ( 1.475 1.475 0.107) 2.089 6.051 ( -1.349 -1.349 -0.991) 2.149 6.104 ( 2.173 2.173 0.872) 3.194 6.118 ( 2.494 2.494 -0.506) 3.563 6.245 ( 1.798 1.798 -0.896) 2.696 6.336 ( -0.359 -0.359 2.045) 2.107 6.456 ( -0.344 -0.344 -2.020) 2.078 7.265 ( -1.801 -1.801 0.444) 2.585 7.287 ( -1.707 -1.707 -0.462) 2.458 7.798 ( -0.255 -0.255 0.461) 0.585 7.825 ( -0.224 -0.224 -0.443) 0.545 8.087 ( 5.223 5.223 0.295) 7.393 8.190 ( 4.823 4.823 0.055) 6.820 8.391 ( -1.808 -1.808 0.344) 2.580 8.422 ( -1.397 -1.397 -0.329) 2.002 11.313 ( -0.130 -0.130 0.352) 0.397 11.349 ( 0.298 0.298 -0.377) 0.566 12.923 ( 0.316 0.316 2.581) 2.619 13.059 ( -0.929 -0.929 -2.574) 2.890 13.122 ( 2.047 2.047 0.775) 2.996 13.238 ( 1.419 1.419 2.050) 2.868 13.321 ( 2.079 2.079 -0.741) 3.032 13.634 ( -1.948 -1.948 -2.359) 3.627======================= Grid point 102 (26/45) =======================q-point: ( 0.33 0.22 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( 14.099 11.190 1.390) 18.053 1.637 ( 8.088 3.671 1.789) 9.061 1.681 ( 6.083 3.582 -3.951) 8.090 1.769 ( 5.109 -2.093 -3.422) 6.495 2.043 ( 2.246 -0.164 0.362) 2.281 2.090 ( -6.286 -6.335 -0.074) 8.925 2.150 ( -4.062 -3.701 1.027) 5.591 2.175 ( 0.265 -0.241 -1.013) 1.075 2.230 ( -4.881 -3.742 3.708) 7.182 2.236 ( -1.821 -1.842 0.723) 2.689 2.276 ( 0.321 -3.858 1.458) 4.136 2.385 ( -6.253 -1.954 -0.838) 6.605 2.420 ( -8.105 0.615 1.489) 8.264 2.503 ( 4.167 4.844 1.081) 6.480 2.567 ( 0.330 -1.487 -0.025) 1.523 2.618 ( 2.733 0.190 2.622) 3.792 2.702 ( 4.260 6.068 -2.876) 7.953 2.809 ( 2.370 4.150 -1.198) 4.927 2.936 ( 4.192 6.132 -3.093) 8.046 3.082 ( 0.844 13.948 0.696) 13.991 3.146 ( -4.190 11.948 1.533) 12.753 3.216 ( -3.919 11.912 -0.626) 12.555 3.697 ( 25.048 -3.451 0.201) 25.285 3.716 ( 24.382 -3.765 -0.465) 24.675 4.416 ( 1.337 3.633 1.611) 4.194 4.503 ( 1.380 4.344 -1.746) 4.881 5.117 ( -12.980 -4.837 0.359) 13.857 5.137 ( -12.520 -4.980 -0.389) 13.480 5.310 ( -3.884 -6.145 0.419) 7.281 5.337 ( -4.235 -5.903 -0.418) 7.277 5.916 ( 0.338 -2.429 1.299) 2.775 5.992 ( -0.050 -1.694 -2.188) 2.767 6.067 ( 1.183 3.165 1.527) 3.708 6.144 ( 1.352 3.289 -0.851) 3.656 6.173 ( 3.066 1.990 0.998) 3.789 6.288 ( 2.274 1.240 -1.063) 2.800 6.325 ( -0.794 0.334 2.072) 2.244 6.439 ( -1.222 -0.286 -1.929) 2.301 7.238 ( -0.852 -3.196 0.523) 3.348 7.263 ( -0.637 -3.299 -0.537) 3.402 7.797 ( 0.013 -2.611 0.524) 2.663 7.824 ( -0.022 -2.829 -0.480) 2.870 8.181 ( 4.065 4.770 0.315) 6.275 8.268 ( 3.064 4.874 -0.155) 5.759 8.351 ( -2.119 0.303 0.355) 2.170 8.391 ( -1.617 0.842 -0.344) 1.855 11.311 ( -0.011 0.259 0.522) 0.583 11.352 ( 0.033 0.624 -0.574) 0.849 12.928 ( 0.159 1.918 2.302) 3.001 13.040 ( -0.686 1.398 -2.252) 2.738 13.161 ( 1.584 2.530 1.206) 3.219 13.255 ( 0.750 1.532 -0.044) 1.707 13.383 ( 3.035 0.180 0.786) 3.141 13.591 ( -1.999 -2.175 -1.955) 3.543======================= Grid point 103 (27/45) =======================q-point: ( 0.44 0.22 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.781 ( 7.275 2.844 0.130) 7.812 1.799 ( 7.033 1.435 -0.409) 7.189 1.827 ( 8.815 4.953 0.494) 10.124 1.892 ( 6.800 -3.156 -1.928) 7.740 1.965 ( -5.662 -4.323 0.292) 7.129 2.029 ( -6.016 -4.851 -1.132) 7.810 2.077 ( 0.429 -1.200 1.888) 2.278 2.118 ( -6.128 0.964 -0.075) 6.204 2.131 ( -6.997 1.590 -0.072) 7.176 2.184 ( -0.821 -0.625 0.072) 1.035 2.276 ( -0.262 -4.866 1.995) 5.265 2.296 ( -1.928 -6.277 1.247) 6.684 2.328 ( -0.468 -6.540 1.104) 6.649 2.493 ( -1.171 -2.877 -5.302) 6.144 2.595 ( 0.603 0.206 2.666) 2.741 2.687 ( 2.213 4.099 2.518) 5.296 2.760 ( 1.848 5.123 -2.055) 5.821 2.834 ( 0.238 3.459 -1.403) 3.740 3.003 ( 2.415 8.405 0.718) 8.774 3.047 ( -2.520 19.686 0.699) 19.859 3.097 ( -1.251 14.890 0.883) 14.968 3.174 ( -0.563 7.003 -1.701) 7.229 4.197 ( 22.165 -2.624 0.366) 22.323 4.218 ( 22.646 -2.368 -0.440) 22.774 4.429 ( -0.514 4.145 1.628) 4.483 4.511 ( -1.451 4.633 -1.712) 5.148 4.795 ( -16.648 -4.628 0.551) 17.289 4.825 ( -15.827 -4.446 -0.669) 16.453 5.260 ( -1.190 -7.141 0.452) 7.254 5.282 ( -1.320 -7.025 -0.460) 7.162 5.933 ( 0.732 -2.111 1.094) 2.487 6.001 ( 0.481 -1.300 -2.127) 2.539 6.081 ( 0.283 3.459 1.864) 3.939 6.156 ( 0.115 4.378 -1.587) 4.658 6.237 ( 3.045 1.228 1.704) 3.699 6.291 ( -1.962 0.903 1.712) 2.755 6.337 ( 1.595 1.067 -0.711) 2.046 6.412 ( -1.227 -0.477 -2.058) 2.443 7.228 ( -0.194 -4.033 0.595) 4.081 7.257 ( -0.097 -4.215 -0.609) 4.260 7.796 ( -0.016 -3.975 0.570) 4.016 7.823 ( -0.055 -4.350 -0.515) 4.381 8.251 ( 2.926 3.864 0.406) 4.864 8.306 ( -2.219 2.361 0.286) 3.253 8.319 ( 2.026 4.122 -0.256) 4.600 8.357 ( -1.753 2.833 -0.362) 3.351 11.312 ( 0.033 0.479 0.732) 0.875 11.352 ( -0.057 0.732 -0.809) 1.093 12.930 ( 0.061 2.798 2.154) 3.532 13.032 ( -0.158 2.373 -2.081) 3.160 13.182 ( 0.522 2.944 1.759) 3.469 13.268 ( 0.398 0.983 -1.472) 1.815 13.427 ( 1.233 0.629 2.191) 2.591 13.561 ( -0.882 -2.512 -2.405) 3.588======================= Grid point 111 (28/45) =======================q-point: ( 0.33 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.685 ( 2.320 2.320 0.871) 3.395 1.746 ( 0.728 0.728 -0.870) 1.348 1.778 ( 11.304 11.304 -0.639) 16.000 1.795 ( 7.055 7.055 -1.010) 10.028 1.962 ( -6.071 -6.071 -0.126) 8.586 2.030 ( -1.119 -1.119 -1.681) 2.308 2.044 ( -5.830 -5.830 -0.618) 8.268 2.163 ( -1.931 -1.931 3.137) 4.159 2.164 ( -4.887 -4.887 1.683) 7.113 2.195 ( 0.457 0.457 0.447) 0.786 2.195 ( -2.639 -2.639 0.761) 3.809 2.317 ( -4.733 -4.733 -0.764) 6.737 2.413 ( -3.336 -3.336 -1.980) 5.117 2.452 ( -3.230 -3.230 0.548) 4.600 2.558 ( -1.814 -1.814 2.711) 3.733 2.682 ( 3.822 3.822 0.311) 5.414 2.787 ( 3.177 3.177 -3.190) 5.510 2.876 ( 2.286 2.286 -0.416) 3.260 3.016 ( 2.283 2.283 2.686) 4.199 3.214 ( 3.759 3.759 -1.184) 5.447 3.544 ( 11.933 11.933 0.570) 16.885 3.576 ( 11.030 11.030 -0.550) 15.608 3.693 ( 11.993 11.993 0.092) 16.961 3.704 ( 12.506 12.506 -0.374) 17.690 4.478 ( 2.424 2.424 1.809) 3.876 4.574 ( 2.563 2.563 -2.022) 4.151 5.003 ( -8.533 -8.533 0.250) 12.070 5.018 ( -8.477 -8.477 -0.271) 11.992 5.128 ( -9.469 -9.469 0.682) 13.409 5.165 ( -9.222 -9.222 -0.665) 13.059 5.905 ( 1.007 1.007 1.235) 1.885 5.979 ( 0.659 0.659 -2.094) 2.292 6.134 ( 2.523 2.523 1.665) 3.937 6.192 ( 2.011 2.011 1.117) 3.055 6.223 ( 2.306 2.306 -1.105) 3.444 6.315 ( 1.540 1.540 -1.167) 2.471 6.323 ( -0.595 -0.595 1.962) 2.135 6.426 ( -1.048 -1.048 -1.744) 2.289 7.184 ( -2.014 -2.014 0.520) 2.896 7.210 ( -1.935 -1.935 -0.545) 2.790 7.752 ( -1.748 -1.748 0.434) 2.510 7.776 ( -1.908 -1.908 -0.398) 2.728 8.263 ( 3.361 3.361 0.364) 4.767 8.345 ( 2.867 2.867 -0.271) 4.064 8.354 ( -0.110 -0.110 0.399) 0.428 8.404 ( 0.373 0.373 -0.379) 0.649 11.317 ( 0.254 0.254 0.659) 0.751 11.361 ( 0.226 0.226 -0.713) 0.782 12.964 ( 1.532 1.532 2.102) 3.019 13.065 ( 1.004 1.004 -2.065) 2.506 13.209 ( 2.088 2.088 0.823) 3.065 13.275 ( 0.481 0.481 1.238) 1.413 13.409 ( 2.088 2.088 -0.788) 3.056 13.548 ( -1.960 -1.960 -1.190) 3.017======================= Grid point 112 (29/45) =======================q-point: ( 0.44 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.740 ( 3.127 -1.934 0.285) 3.688 1.787 ( 2.133 -2.460 -0.317) 3.271 1.855 ( -2.834 -3.930 -0.059) 4.846 1.904 ( -2.635 -2.434 0.195) 3.593 1.965 ( 4.407 2.866 -0.157) 5.259 1.994 ( 7.484 7.526 -0.292) 10.618 2.017 ( 0.248 -4.674 -0.517) 4.709 2.079 ( -2.157 -5.937 -0.226) 6.320 2.138 ( -1.395 -1.526 1.286) 2.435 2.151 ( -1.539 -2.958 0.894) 3.452 2.187 ( -6.096 -0.506 0.378) 6.129 2.217 ( -0.269 0.659 -0.381) 0.807 2.309 ( -4.336 1.715 0.601) 4.701 2.412 ( -1.467 -3.933 -2.785) 5.038 2.539 ( -0.264 -5.232 3.593) 6.352 2.715 ( 0.304 -1.261 -4.210) 4.405 2.852 ( 2.794 4.060 -0.810) 4.995 2.895 ( -0.361 2.699 -0.468) 2.763 3.045 ( 0.677 0.746 6.688) 6.764 3.265 ( 1.327 4.020 -3.111) 5.254 3.569 ( -0.663 27.190 0.393) 27.201 3.590 ( -0.761 27.095 -0.451) 27.110 4.150 ( 22.825 -1.811 0.553) 22.903 4.178 ( 23.484 -1.295 -0.575) 23.526 4.505 ( -0.546 3.228 1.732) 3.704 4.593 ( -2.551 3.356 -1.799) 4.583 4.709 ( -16.925 -3.725 0.559) 17.339 4.742 ( -14.827 -3.688 -0.746) 15.297 5.031 ( -1.663 -15.285 0.608) 15.388 5.061 ( -1.917 -14.770 -0.607) 14.907 5.932 ( 1.011 1.566 1.105) 2.167 6.000 ( 0.829 1.231 -1.957) 2.456 6.159 ( 0.387 3.673 1.872) 4.140 6.231 ( 1.198 2.333 -0.752) 2.728 6.259 ( 1.827 1.408 0.770) 2.432 6.299 ( -1.745 -0.056 1.810) 2.515 6.352 ( 1.805 0.417 -1.243) 2.231 6.399 ( -1.431 -0.788 -1.720) 2.372 7.158 ( -0.631 -2.756 0.554) 2.881 7.185 ( -0.575 -2.758 -0.582) 2.877 7.728 ( -0.636 -2.726 0.450) 2.835 7.749 ( -0.713 -2.897 -0.410) 3.012 8.316 ( 1.937 2.553 0.435) 3.234 8.344 ( -0.852 1.427 0.433) 1.718 8.387 ( 1.394 2.522 -0.377) 2.906 8.404 ( -0.385 1.744 -0.414) 1.833 11.321 ( 0.114 0.367 0.801) 0.889 11.363 ( -0.002 0.348 -0.860) 0.928 12.985 ( 0.579 2.508 1.966) 3.239 13.079 ( 0.382 2.097 -1.910) 2.862 13.239 ( 0.746 2.439 1.251) 2.841 13.281 ( 0.156 0.282 0.336) 0.465 13.449 ( 1.451 1.330 -0.096) 1.971 13.516 ( -1.133 -1.800 -1.402) 2.547======================= Grid point 121 (30/45) =======================q-point: ( 0.44 0.44 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.723 ( 0.202 0.202 0.115) 0.308 1.749 ( -1.603 -1.603 -0.216) 2.278 1.805 ( -0.072 -0.072 0.030) 0.106 1.841 ( -2.762 -2.762 0.019) 3.906 1.916 ( -2.985 -2.985 0.389) 4.239 1.954 ( -3.917 -3.917 -0.442) 5.557 2.061 ( 3.112 3.112 -0.412) 4.421 2.099 ( -1.735 -1.735 -1.757) 3.017 2.120 ( 4.459 4.459 1.071) 6.397 2.166 ( 3.272 3.272 -0.542) 4.659 2.208 ( -0.815 -0.815 2.453) 2.710 2.210 ( -0.032 -0.032 0.776) 0.778 2.331 ( -0.042 -0.042 -1.018) 1.020 2.358 ( -1.195 -1.195 -0.183) 1.700 2.427 ( -4.218 -4.218 3.950) 7.155 2.674 ( -1.799 -1.799 -8.537) 8.909 2.916 ( 2.034 2.034 -0.324) 2.895 2.930 ( 0.619 0.619 -0.329) 0.935 3.053 ( 0.182 0.182 9.196) 9.200 3.319 ( 1.333 1.333 -3.817) 4.258 4.040 ( 11.044 11.044 0.257) 15.620 4.053 ( 10.764 10.764 -0.261) 15.225 4.179 ( 11.675 11.675 1.052) 16.545 4.228 ( 12.639 12.639 -0.992) 17.902 4.552 ( 0.948 0.948 1.800) 2.244 4.631 ( -9.147 -9.147 0.236) 12.937 4.645 ( 0.144 0.144 -2.015) 2.026 4.651 ( -8.919 -8.919 -0.261) 12.616 4.694 ( -10.877 -10.877 0.932) 15.411 4.738 ( -11.100 -11.100 -0.968) 15.728 5.967 ( 1.284 1.284 0.970) 2.059 6.029 ( 1.043 1.043 -1.786) 2.316 6.216 ( 1.552 1.552 1.940) 2.929 6.251 ( 0.801 0.801 1.291) 1.718 6.276 ( -0.817 -0.817 1.044) 1.557 6.306 ( 0.966 0.966 -0.703) 1.537 6.360 ( 0.618 0.618 -1.352) 1.610 6.380 ( -1.072 -1.072 -1.513) 2.141 7.121 ( -0.919 -0.919 0.560) 1.416 7.149 ( -0.895 -0.895 -0.595) 1.399 7.690 ( -0.972 -0.972 0.412) 1.435 7.709 ( -1.031 -1.031 -0.374) 1.506 8.353 ( 1.100 1.100 0.476) 1.627 8.361 ( 0.233 0.233 0.485) 0.586 8.421 ( 0.939 0.939 -0.436) 1.398 8.426 ( 0.431 0.431 -0.449) 0.757 11.326 ( 0.130 0.130 0.809) 0.830 11.366 ( 0.058 0.058 -0.858) 0.862 13.023 ( 1.014 1.014 1.836) 2.330 13.110 ( 0.836 0.836 -1.774) 2.132 13.273 ( 0.902 0.902 0.854) 1.535 13.283 ( 0.003 0.003 0.902) 0.902 13.472 ( 0.897 0.897 -0.819) 1.509 13.490 ( -0.819 -0.819 -0.859) 1.442======================= Grid point 162 (31/45) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.757 ( 0.000 -0.000 -0.000) 0.000 0.757 ( 0.000 0.000 -0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 -0.000 0.000) 0.000 1.388 ( -0.000 0.000 -33.172) 33.172 1.388 ( -0.000 0.000 33.172) 33.172 1.998 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 -0.000 0.000) 0.000 2.210 ( 0.000 0.000 -0.000) 0.000 2.210 ( -0.000 -0.000 -0.000) 0.000 2.487 ( -0.000 0.000 -0.847) 0.847 2.487 ( -0.000 0.000 0.847) 0.847 2.630 ( 0.000 0.000 -0.139) 0.139 2.630 ( -0.000 0.000 0.139) 0.139 2.845 ( 0.000 0.000 -1.254) 1.254 2.845 ( -0.000 -0.000 1.254) 1.254 3.162 ( 0.000 0.000 0.000) 0.000 3.162 ( -0.000 -0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 -7.716) 7.716 3.301 ( 0.000 0.000 7.716) 7.716 4.468 ( 0.000 0.000 -3.719) 3.719 4.468 ( 0.000 0.000 3.719) 3.719 5.533 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.932 ( -0.000 -0.000 -0.140) 0.140 5.932 ( -0.000 -0.000 0.140) 0.140 6.014 ( 0.000 0.000 0.000) 0.000 6.014 ( -0.000 -0.000 0.000) 0.000 6.147 ( 0.000 -0.000 0.000) 0.000 6.147 ( 0.000 0.000 0.000) 0.000 6.475 ( -0.000 0.000 -0.316) 0.316 6.475 ( 0.000 0.000 0.316) 0.316 7.348 ( 0.000 0.000 -0.522) 0.522 7.348 ( 0.000 0.000 0.522) 0.522 7.771 ( 0.000 0.000 -0.000) 0.000 7.771 ( -0.000 0.000 -0.000) 0.000 7.772 ( 0.000 0.000 0.000) 0.000 7.772 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 -0.583) 0.583 8.530 ( 0.000 0.000 0.583) 0.583 11.344 ( -0.000 0.000 -0.232) 0.232 11.344 ( 0.000 0.000 0.232) 0.232 13.041 ( 0.000 0.000 0.000) 0.000 13.041 ( 0.000 0.000 0.000) 0.000 13.220 ( 0.000 0.000 0.000) 0.000 13.220 ( 0.000 0.000 0.000) 0.000 13.266 ( -0.000 0.000 -0.304) 0.304 13.266 ( 0.000 0.000 0.304) 0.304======================= Grid point 164 (32/45) =======================q-point: ( 0.11 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 12.965 0.000 -10.406) 16.625 0.927 ( 12.965 0.000 10.406) 16.625 1.044 ( 14.224 0.000 -11.163) 18.081 1.044 ( 14.224 0.000 11.163) 18.081 1.531 ( 15.778 0.000 -25.089) 29.638 1.531 ( 15.778 0.000 25.089) 29.638 2.044 ( 3.408 0.000 -0.633) 3.466 2.044 ( 3.408 0.000 0.633) 3.466 2.210 ( 0.932 0.000 -2.883) 3.030 2.210 ( 0.932 0.000 2.883) 3.030 2.282 ( 7.761 0.000 -6.158) 9.907 2.282 ( 7.761 0.000 6.158) 9.907 2.474 ( -1.196 0.000 -0.482) 1.289 2.474 ( -1.196 0.000 0.482) 1.289 2.620 ( -1.027 0.000 -0.092) 1.031 2.620 ( -1.027 0.000 0.092) 1.031 2.803 ( -4.252 0.000 -1.356) 4.463 2.803 ( -4.252 0.000 1.356) 4.463 3.035 ( -12.008 0.000 -0.005) 12.008 3.035 ( -12.008 0.000 0.005) 12.008 3.230 ( 0.643 0.000 -0.193) 0.671 3.230 ( 0.643 0.000 0.193) 0.671 3.279 ( 0.431 0.000 -1.612) 1.669 3.279 ( 0.431 0.000 1.612) 1.669 4.398 ( -4.295 0.000 -0.040) 4.295 4.398 ( -4.295 0.000 0.040) 4.295 5.506 ( -2.826 0.000 -0.645) 2.899 5.506 ( -2.826 0.000 0.645) 2.899 5.543 ( -1.425 0.000 -0.646) 1.565 5.543 ( -1.425 0.000 0.646) 1.565 5.932 ( 0.537 0.000 -1.767) 1.847 5.932 ( 0.537 0.000 1.767) 1.847 6.024 ( 0.886 0.000 -0.313) 0.939 6.024 ( 0.886 0.000 0.313) 0.939 6.179 ( 1.598 0.000 -0.439) 1.657 6.179 ( 1.598 0.000 0.439) 1.657 6.436 ( -2.785 0.000 -0.914) 2.931 6.436 ( -2.785 0.000 0.914) 2.931 7.342 ( -0.375 0.000 -0.553) 0.669 7.342 ( -0.375 0.000 0.553) 0.669 7.806 ( 3.044 0.000 -0.079) 3.045 7.806 ( 3.044 0.000 0.079) 3.045 7.835 ( 4.851 0.000 -0.151) 4.853 7.835 ( 4.851 0.000 0.151) 4.853 8.507 ( -2.238 0.000 -0.593) 2.316 8.507 ( -2.238 0.000 0.593) 2.316 11.338 ( -0.502 0.000 -0.264) 0.567 11.338 ( -0.502 0.000 0.264) 0.567 13.064 ( 0.089 0.000 -1.483) 1.486 13.064 ( 0.089 0.000 1.483) 1.486 13.085 ( -4.004 0.000 -2.646) 4.799 13.085 ( -4.004 0.000 2.646) 4.799 13.419 ( 6.671 0.000 -4.784) 8.209 13.419 ( 6.671 0.000 4.784) 8.209======================= Grid point 166 (33/45) =======================q-point: ( 0.22 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( 11.193 0.000 -2.328) 11.433 1.186 ( 11.193 0.000 2.328) 11.433 1.309 ( 14.334 0.000 -0.082) 14.334 1.309 ( 14.334 0.000 0.082) 14.334 1.934 ( 18.091 0.000 -9.266) 20.326 1.934 ( 18.091 0.000 9.266) 20.326 2.124 ( 5.529 0.000 -1.495) 5.728 2.124 ( 5.529 0.000 1.495) 5.728 2.239 ( 2.162 0.000 -3.703) 4.288 2.239 ( 2.162 0.000 3.703) 4.288 2.384 ( -2.085 0.000 -2.278) 3.088 2.384 ( -2.085 0.000 2.278) 3.088 2.494 ( 4.827 0.000 -5.931) 7.647 2.494 ( 4.827 0.000 5.931) 7.647 2.582 ( -3.582 0.000 -0.347) 3.598 2.582 ( -3.582 0.000 0.347) 3.598 2.677 ( -5.710 0.000 -3.151) 6.521 2.677 ( -5.710 0.000 3.151) 6.521 2.837 ( -5.964 0.000 -1.434) 6.134 2.837 ( -5.964 0.000 1.434) 6.134 3.144 ( -6.151 0.000 -0.235) 6.156 3.144 ( -6.151 0.000 0.235) 6.156 3.442 ( 13.674 0.000 -1.677) 13.777 3.442 ( 13.674 0.000 1.677) 13.777 4.345 ( -1.194 0.000 -0.661) 1.365 4.345 ( -1.194 0.000 0.661) 1.365 5.439 ( -3.489 0.000 -0.638) 3.547 5.439 ( -3.489 0.000 0.638) 3.547 5.475 ( -6.119 0.000 -0.401) 6.132 5.475 ( -6.119 0.000 0.401) 6.132 5.948 ( 0.742 0.000 -2.179) 2.301 5.948 ( 0.742 0.000 2.179) 2.301 6.051 ( 1.849 0.000 -0.967) 2.086 6.051 ( 1.849 0.000 0.967) 2.086 6.191 ( -0.004 0.000 -0.507) 0.507 6.191 ( -0.004 0.000 0.507) 0.507 6.394 ( -1.308 0.000 -2.672) 2.975 6.394 ( -1.308 0.000 2.672) 2.975 7.340 ( 0.255 0.000 -0.749) 0.791 7.340 ( 0.255 0.000 0.749) 0.791 7.877 ( 3.540 0.000 -0.566) 3.585 7.877 ( 3.540 0.000 0.566) 3.585 7.933 ( 4.798 0.000 -0.154) 4.800 7.933 ( 4.798 0.000 0.154) 4.800 8.444 ( -3.954 0.000 -0.631) 4.005 8.444 ( -3.954 0.000 0.631) 4.005 11.327 ( -0.537 0.000 -0.463) 0.709 11.327 ( -0.537 0.000 0.463) 0.709 12.986 ( -3.294 0.000 -3.905) 5.109 12.986 ( -3.294 0.000 3.905) 5.109 13.114 ( 1.994 0.000 -2.119) 2.910 13.114 ( 1.994 0.000 2.119) 2.910 13.507 ( 2.385 0.000 -6.709) 7.120 13.507 ( 2.385 0.000 6.709) 7.120======================= Grid point 168 (34/45) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.404 ( 11.318 0.000 -3.885) 11.966 1.404 ( 11.318 0.000 3.885) 11.966 1.608 ( 13.931 0.000 -5.164) 14.857 1.608 ( 13.931 0.000 5.164) 14.857 2.105 ( 2.411 0.000 -1.711) 2.957 2.105 ( 2.411 0.000 1.711) 2.957 2.231 ( -3.494 0.000 -1.003) 3.635 2.231 ( -3.494 0.000 1.003) 3.635 2.280 ( -0.248 0.000 -1.702) 1.719 2.280 ( -0.248 0.000 1.702) 1.719 2.333 ( 2.852 0.000 -2.196) 3.599 2.333 ( 2.852 0.000 2.196) 3.599 2.454 ( -4.524 0.000 -2.371) 5.107 2.454 ( -4.524 0.000 2.371) 5.107 2.513 ( -1.514 0.000 -2.378) 2.819 2.513 ( -1.514 0.000 2.378) 2.819 2.703 ( 2.560 0.000 -2.775) 3.775 2.703 ( 2.560 0.000 2.775) 3.775 2.790 ( 1.397 0.000 -2.593) 2.945 2.790 ( 1.397 0.000 2.593) 2.945 3.022 ( -5.397 0.000 -0.978) 5.485 3.022 ( -5.397 0.000 0.978) 5.485 3.819 ( 22.961 0.000 -1.022) 22.983 3.819 ( 22.961 0.000 1.022) 22.983 4.335 ( -0.123 0.000 -1.440) 1.446 4.335 ( -0.123 0.000 1.440) 1.446 5.265 ( -14.087 0.000 -0.655) 14.102 5.265 ( -14.087 0.000 0.655) 14.102 5.385 ( -2.359 0.000 -0.799) 2.491 5.385 ( -2.359 0.000 0.799) 2.491 5.961 ( 0.607 0.000 -1.904) 1.998 5.961 ( 0.607 0.000 1.904) 1.998 6.098 ( 2.682 0.000 -1.018) 2.868 6.098 ( 2.682 0.000 1.018) 2.868 6.191 ( 0.066 0.000 -0.676) 0.680 6.191 ( 0.066 0.000 0.676) 0.680 6.374 ( -0.867 0.000 -3.381) 3.490 6.374 ( -0.867 0.000 3.381) 3.490 7.351 ( 0.697 0.000 -0.987) 1.208 7.351 ( 0.697 0.000 0.987) 1.208 7.934 ( 2.055 0.000 -1.351) 2.459 7.934 ( 2.055 0.000 1.351) 2.459 8.033 ( 5.114 0.000 -0.332) 5.125 8.033 ( 5.114 0.000 0.332) 5.125 8.353 ( -4.875 0.000 -0.655) 4.919 8.353 ( -4.875 0.000 0.655) 4.919 11.318 ( -0.348 0.000 -0.684) 0.768 11.318 ( -0.348 0.000 0.684) 0.768 12.938 ( -1.550 0.000 -3.452) 3.784 12.938 ( -1.550 0.000 3.452) 3.784 13.147 ( 1.226 0.000 -3.066) 3.302 13.147 ( 1.226 0.000 3.066) 3.302 13.532 ( 0.471 0.000 -6.237) 6.255 13.532 ( 0.471 0.000 6.237) 6.255======================= Grid point 170 (35/45) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.641 ( 11.466 0.000 -0.213) 11.468 1.641 ( 11.466 0.000 0.213) 11.468 1.798 ( 1.561 0.000 -0.900) 1.802 1.798 ( 1.561 0.000 0.900) 1.802 2.069 ( -2.635 0.000 -1.003) 2.820 2.069 ( -2.635 0.000 1.003) 2.820 2.159 ( -2.097 0.000 -3.063) 3.712 2.159 ( -2.097 0.000 3.063) 3.712 2.229 ( -2.205 0.000 -3.424) 4.073 2.229 ( -2.205 0.000 3.424) 4.073 2.336 ( -2.026 0.000 -3.595) 4.127 2.336 ( -2.026 0.000 3.595) 4.127 2.445 ( 1.585 0.000 -5.500) 5.723 2.445 ( 1.585 0.000 5.500) 5.723 2.535 ( 2.496 0.000 -1.876) 3.123 2.535 ( 2.496 0.000 1.876) 3.123 2.682 ( -2.779 0.000 -4.525) 5.310 2.682 ( -2.779 0.000 4.525) 5.310 2.862 ( 3.931 0.000 -1.007) 4.058 2.862 ( 3.931 0.000 1.007) 4.058 2.937 ( -3.312 0.000 -0.961) 3.449 2.937 ( -3.312 0.000 0.961) 3.449 4.289 ( 20.268 0.000 -0.465) 20.274 4.289 ( 20.268 0.000 0.465) 20.274 4.334 ( 0.072 0.000 -1.858) 1.860 4.334 ( 0.072 0.000 1.858) 1.860 4.935 ( -16.343 0.000 -0.795) 16.362 4.935 ( -16.343 0.000 0.795) 16.362 5.353 ( -0.821 0.000 -0.769) 1.125 5.353 ( -0.821 0.000 0.769) 1.125 5.970 ( 0.262 0.000 -1.855) 1.874 5.970 ( 0.262 0.000 1.855) 1.874 6.148 ( 1.958 0.000 -1.034) 2.214 6.148 ( 1.958 0.000 1.034) 2.214 6.188 ( -0.471 0.000 -0.518) 0.700 6.188 ( -0.471 0.000 0.518) 0.700 6.359 ( -0.514 0.000 -3.646) 3.682 6.359 ( -0.514 0.000 3.646) 3.682 7.363 ( 0.365 0.000 -1.119) 1.177 7.363 ( 0.365 0.000 1.119) 1.177 7.961 ( 0.627 0.000 -1.502) 1.628 7.961 ( 0.627 0.000 1.502) 1.628 8.134 ( 4.635 0.000 -0.610) 4.675 8.134 ( 4.635 0.000 0.610) 4.675 8.255 ( -4.605 0.000 -0.619) 4.646 8.255 ( -4.605 0.000 0.619) 4.646 11.314 ( -0.113 0.000 -0.855) 0.862 11.314 ( -0.113 0.000 0.855) 0.862 12.919 ( -0.430 0.000 -3.269) 3.297 12.919 ( -0.430 0.000 3.269) 3.297 13.164 ( 0.405 0.000 -3.429) 3.453 13.164 ( 0.405 0.000 3.429) 3.453 13.535 ( -0.000 0.000 -5.694) 5.694 13.535 ( -0.000 0.000 5.694) 5.694======================= Grid point 182 (36/45) =======================q-point: ( 0.11 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( 7.980 7.980 -0.000) 11.286 1.099 ( 12.976 12.976 -0.000) 18.350 1.145 ( 7.131 7.131 0.000) 10.085 1.158 ( 12.113 12.113 0.000) 17.130 1.679 ( 14.498 14.498 -0.000) 20.503 1.703 ( 17.201 17.201 0.000) 24.326 1.998 ( 0.069 0.069 0.000) 0.097 2.124 ( 2.825 2.825 0.000) 3.995 2.212 ( 1.386 1.386 0.000) 1.960 2.229 ( 0.836 0.836 -0.000) 1.182 2.333 ( 5.595 5.595 0.000) 7.913 2.356 ( 4.505 4.505 -0.000) 6.371 2.413 ( -3.545 -3.545 0.000) 5.013 2.507 ( 0.859 0.859 0.000) 1.214 2.581 ( -0.771 -0.771 0.000) 1.091 2.656 ( 0.916 0.916 0.000) 1.296 2.773 ( -3.284 -3.284 0.000) 4.644 2.776 ( -2.833 -2.833 -0.000) 4.006 2.922 ( -9.399 -9.399 0.000) 13.292 2.987 ( -6.935 -6.935 0.000) 9.807 3.158 ( -0.056 -0.056 0.000) 0.078 3.232 ( 0.262 0.262 0.000) 0.370 3.274 ( 0.664 0.664 0.000) 0.940 3.300 ( -0.514 -0.514 0.000) 0.727 4.343 ( -1.283 -1.283 0.000) 1.814 4.420 ( -0.756 -0.756 0.000) 1.069 5.478 ( -2.806 -2.806 0.000) 3.969 5.496 ( -3.177 -3.177 0.000) 4.493 5.501 ( -1.519 -1.519 0.000) 2.148 5.526 ( -1.535 -1.535 0.000) 2.171 5.930 ( 1.272 1.272 -0.000) 1.798 5.975 ( 2.229 2.229 0.000) 3.152 6.018 ( -0.309 -0.309 0.000) 0.436 6.041 ( 1.311 1.311 0.000) 1.853 6.172 ( 1.185 1.185 0.000) 1.676 6.189 ( -1.859 -1.859 0.000) 2.630 6.413 ( -1.890 -1.890 0.000) 2.673 6.422 ( -0.591 -0.591 -0.000) 0.836 7.329 ( -0.930 -0.930 0.000) 1.315 7.330 ( -0.887 -0.887 -0.000) 1.255 7.790 ( 0.734 0.734 0.000) 1.037 7.795 ( 0.925 0.925 0.000) 1.309 7.878 ( 4.694 4.694 0.000) 6.638 7.967 ( 6.335 6.335 0.000) 8.959 8.484 ( -2.064 -2.064 0.000) 2.918 8.490 ( -1.791 -1.791 -0.000) 2.532 11.330 ( -0.489 -0.489 0.000) 0.692 11.341 ( -0.072 -0.072 -0.000) 0.102 13.006 ( -2.527 -2.527 -0.000) 3.574 13.065 ( 1.170 1.170 0.000) 1.654 13.075 ( -0.781 -0.781 0.000) 1.104 13.217 ( 0.158 0.158 0.000) 0.224 13.244 ( 1.189 1.189 0.000) 1.682 13.571 ( 4.092 4.092 0.000) 5.786======================= Grid point 184 (37/45) =======================q-point: ( 0.22 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( 9.456 5.461 -0.000) 10.920 1.297 ( 8.385 4.570 0.000) 9.550 1.370 ( 13.490 9.094 -0.000) 16.269 1.425 ( 13.480 7.681 0.000) 15.515 2.007 ( 13.110 8.241 -0.000) 15.485 2.030 ( 3.106 -1.508 0.000) 3.453 2.106 ( 16.627 12.295 0.000) 20.679 2.188 ( 4.153 3.103 0.000) 5.185 2.264 ( 4.160 1.155 0.000) 4.318 2.269 ( 4.638 2.026 -0.000) 5.061 2.331 ( -3.785 -4.380 0.000) 5.789 2.367 ( -3.659 -2.790 0.000) 4.601 2.432 ( 1.843 -1.382 0.000) 2.303 2.507 ( -2.171 -0.432 0.000) 2.213 2.615 ( 1.117 3.237 0.000) 3.425 2.626 ( -4.560 0.547 -0.000) 4.592 2.678 ( -4.192 -0.822 -0.000) 4.272 2.682 ( -3.419 1.211 0.000) 3.627 2.771 ( -3.143 -4.205 0.000) 5.249 2.885 ( -1.847 4.443 0.000) 4.812 3.131 ( -3.575 1.047 -0.000) 3.726 3.177 ( -5.376 2.647 0.000) 5.992 3.399 ( 12.469 -4.184 0.000) 13.152 3.407 ( 12.958 -3.062 0.000) 13.315 4.346 ( 0.987 1.807 0.000) 2.059 4.398 ( -0.924 2.808 0.000) 2.956 5.398 ( -5.290 -3.528 0.000) 6.359 5.409 ( -5.647 -4.098 0.000) 6.978 5.449 ( -3.967 -0.958 0.000) 4.081 5.473 ( -4.131 -0.905 0.000) 4.229 5.963 ( 1.462 1.904 -0.000) 2.400 5.999 ( -0.251 2.965 0.000) 2.976 6.016 ( 0.353 -1.670 0.000) 1.707 6.082 ( 2.882 1.606 0.000) 3.299 6.133 ( -2.184 -3.920 0.000) 4.487 6.208 ( 2.020 0.793 0.000) 2.170 6.378 ( -1.341 -0.613 0.000) 1.474 6.415 ( -0.470 0.921 -0.000) 1.034 7.315 ( -0.311 -2.031 0.000) 2.055 7.317 ( -0.300 -1.998 -0.000) 2.021 7.830 ( 2.479 -2.227 -0.791) 3.425 7.830 ( 2.335 -1.695 0.791) 2.992 7.981 ( 5.205 5.401 0.000) 7.501 8.073 ( 4.348 6.913 0.000) 8.167 8.428 ( -3.445 -1.258 0.000) 3.667 8.439 ( -3.167 -0.714 -0.000) 3.247 11.320 ( -0.410 -0.238 0.000) 0.474 11.337 ( -0.280 0.449 0.000) 0.529 12.966 ( -1.539 -0.202 -0.000) 1.552 13.018 ( -3.592 0.801 0.000) 3.680 13.104 ( 2.317 0.517 0.000) 2.374 13.177 ( 0.018 4.611 0.000) 4.611 13.372 ( 5.556 -5.823 0.000) 8.048 13.599 ( -0.558 2.232 0.000) 2.301======================= Grid point 186 (38/45) =======================q-point: ( 0.33 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 11.545 5.052 -0.000) 12.602 1.493 ( 11.030 4.894 0.000) 12.067 1.625 ( 11.350 3.654 0.000) 11.923 1.688 ( 12.361 3.235 0.000) 12.777 2.092 ( 2.983 -2.082 0.000) 3.638 2.129 ( 1.338 2.151 0.000) 2.533 2.197 ( -6.329 -3.073 0.000) 7.036 2.233 ( -0.946 0.560 0.000) 1.100 2.250 ( -7.269 -1.968 0.000) 7.531 2.301 ( 3.199 -0.645 0.000) 3.263 2.320 ( -3.389 0.495 0.000) 3.425 2.372 ( -0.489 2.597 0.000) 2.643 2.463 ( 0.168 1.764 0.000) 1.772 2.468 ( 2.007 1.529 -0.000) 2.523 2.520 ( -0.629 1.034 0.000) 1.210 2.554 ( -1.765 1.905 -0.000) 2.596 2.677 ( 2.912 -1.554 0.000) 3.300 2.679 ( -0.658 1.559 -0.000) 1.692 2.824 ( 5.753 2.073 0.000) 6.115 2.841 ( -3.723 6.085 0.000) 7.133 3.056 ( -5.945 3.831 -0.000) 7.073 3.073 ( -1.708 3.951 0.000) 4.304 3.778 ( 23.611 -3.523 0.000) 23.872 3.782 ( 23.262 -3.261 -0.000) 23.490 4.367 ( 0.925 3.394 0.000) 3.518 4.387 ( -0.231 3.994 0.000) 4.000 5.218 ( -13.606 -4.104 0.000) 14.211 5.221 ( -13.240 -3.881 -0.000) 13.797 5.379 ( -2.599 -0.907 -0.000) 2.752 5.388 ( -3.241 -0.580 0.000) 3.292 5.985 ( 0.891 1.006 -0.000) 1.344 5.986 ( -0.273 0.978 0.000) 1.015 6.037 ( 1.556 -1.705 0.000) 2.309 6.109 ( -0.397 -2.390 0.000) 2.422 6.153 ( 3.611 1.742 0.000) 4.009 6.246 ( 1.518 1.856 0.000) 2.398 6.358 ( -0.761 -0.266 0.000) 0.806 6.397 ( -1.227 0.936 -0.000) 1.544 7.317 ( 0.337 -2.988 0.000) 3.007 7.318 ( 0.288 -2.949 0.000) 2.963 7.873 ( 1.837 -3.188 -0.000) 3.680 7.877 ( 1.862 -4.185 0.000) 4.580 8.082 ( 4.802 5.092 0.000) 6.999 8.150 ( 3.473 6.485 0.000) 7.356 8.351 ( -4.110 0.134 0.000) 4.112 8.368 ( -3.753 0.919 -0.000) 3.864 11.315 ( -0.119 0.057 0.000) 0.133 11.330 ( -0.372 0.712 -0.000) 0.803 12.944 ( -0.755 1.048 -0.000) 1.292 12.963 ( -1.873 1.584 0.000) 2.453 13.148 ( 1.862 0.855 -0.000) 2.049 13.185 ( 0.407 2.814 0.000) 2.844 13.457 ( 3.068 -3.804 0.000) 4.887 13.572 ( -1.674 0.715 -0.000) 1.821======================= Grid point 188 (39/45) =======================q-point: ( 0.44 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.668 ( 11.102 4.536 -0.000) 11.992 1.731 ( 12.000 4.550 0.000) 12.834 1.787 ( 2.660 2.262 0.000) 3.492 1.892 ( 4.612 3.017 0.000) 5.511 2.027 ( -5.992 -1.849 0.000) 6.271 2.097 ( -4.767 -0.156 0.000) 4.770 2.111 ( -6.032 -3.180 0.000) 6.818 2.115 ( -3.691 -2.761 -0.000) 4.609 2.165 ( 1.048 -3.087 0.000) 3.260 2.213 ( -3.116 -2.819 0.000) 4.202 2.370 ( 0.077 3.232 0.000) 3.233 2.397 ( -1.101 2.112 -0.000) 2.382 2.455 ( 2.316 -1.975 0.000) 3.044 2.457 ( 3.924 -4.289 -0.000) 5.813 2.549 ( -0.521 7.339 -0.000) 7.358 2.561 ( -1.049 3.781 0.000) 3.924 2.669 ( 0.184 3.711 -0.000) 3.715 2.704 ( -2.559 -0.966 0.000) 2.735 2.809 ( 3.320 3.416 0.000) 4.764 2.884 ( -1.931 0.338 0.000) 1.960 2.990 ( 1.279 5.835 -0.000) 5.973 3.039 ( -2.173 5.203 0.000) 5.639 4.256 ( 20.384 -2.151 0.000) 20.497 4.257 ( 20.368 -2.410 -0.000) 20.510 4.381 ( 0.634 3.605 -0.000) 3.660 4.386 ( 0.099 4.055 0.000) 4.056 4.894 ( -16.199 -3.653 0.000) 16.606 4.897 ( -16.401 -3.507 -0.000) 16.772 5.345 ( -0.845 -1.275 -0.000) 1.530 5.346 ( -1.040 -1.183 0.000) 1.575 5.991 ( 0.465 0.750 -0.000) 0.882 5.996 ( 0.099 1.081 0.000) 1.086 6.071 ( 1.656 -2.471 0.000) 2.974 6.097 ( -0.916 -2.507 0.000) 2.670 6.222 ( 2.937 2.553 -0.000) 3.892 6.259 ( -0.510 2.940 0.000) 2.984 6.350 ( 0.221 -0.326 0.000) 0.394 6.369 ( -1.428 0.446 -0.000) 1.496 7.324 ( 0.251 -3.499 -0.000) 3.508 7.324 ( 0.208 -3.483 0.000) 3.489 7.899 ( 0.732 -4.367 -0.000) 4.428 7.902 ( 0.550 -4.692 0.000) 4.724 8.174 ( 4.334 3.962 0.000) 5.872 8.215 ( 2.751 5.202 0.000) 5.885 8.268 ( -3.658 1.795 0.000) 4.074 8.293 ( -3.552 2.817 0.000) 4.534 11.316 ( 0.228 0.367 0.000) 0.432 11.323 ( -0.398 0.641 -0.000) 0.755 12.935 ( -0.125 1.615 -0.000) 1.620 12.939 ( -0.587 1.740 0.000) 1.837 13.176 ( 0.986 1.455 -0.000) 1.758 13.188 ( -0.163 2.045 0.000) 2.051 13.505 ( 1.850 -1.937 0.000) 2.678 13.539 ( -1.647 -0.547 -0.000) 1.736======================= Grid point 202 (40/45) =======================q-point: ( 0.22 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 9.145 9.145 -0.000) 12.933 1.420 ( 7.992 7.992 0.000) 11.303 1.544 ( 7.420 7.420 -0.000) 10.493 1.574 ( 7.030 7.030 0.000) 9.942 2.012 ( 0.592 0.592 0.000) 0.837 2.131 ( 2.868 2.868 0.000) 4.056 2.212 ( -5.776 -5.776 0.000) 8.168 2.255 ( -0.050 -0.050 0.000) 0.070 2.279 ( -5.442 -5.442 0.000) 7.696 2.287 ( 0.690 0.690 0.000) 0.976 2.351 ( 5.673 5.673 -0.000) 8.022 2.412 ( 2.578 2.578 0.000) 3.646 2.437 ( 13.504 13.504 0.000) 19.098 2.485 ( -3.267 -3.267 0.000) 4.620 2.589 ( -3.979 -3.979 0.000) 5.628 2.614 ( -4.168 -4.168 0.000) 5.894 2.627 ( -0.728 -0.728 -0.000) 1.030 2.739 ( 2.661 2.661 0.000) 3.763 2.765 ( 5.447 5.447 0.000) 7.703 3.028 ( 6.870 6.870 0.000) 9.715 3.211 ( 4.122 4.122 0.000) 5.830 3.279 ( 3.049 3.049 -0.000) 4.311 3.330 ( 3.548 3.548 0.000) 5.018 3.355 ( 4.279 4.279 0.000) 6.051 4.398 ( 2.859 2.859 0.000) 4.044 4.444 ( 1.754 1.754 0.000) 2.480 5.304 ( -5.858 -5.858 0.000) 8.285 5.306 ( -6.175 -6.175 -0.000) 8.733 5.404 ( -3.914 -3.914 0.000) 5.535 5.429 ( -3.954 -3.954 0.000) 5.592 5.956 ( -1.541 -1.541 -0.000) 2.180 5.996 ( -3.263 -3.263 0.000) 4.614 6.038 ( 2.840 2.840 0.000) 4.017 6.112 ( 1.995 1.995 0.000) 2.821 6.115 ( 2.262 2.262 0.000) 3.199 6.233 ( 1.700 1.700 0.000) 2.404 6.369 ( -0.333 -0.333 0.000) 0.471 6.423 ( -0.225 -0.225 -0.000) 0.318 7.274 ( -1.754 -1.754 0.000) 2.480 7.277 ( -1.755 -1.755 -0.000) 2.483 7.805 ( -0.283 -0.283 0.000) 0.400 7.818 ( -0.189 -0.189 0.000) 0.267 8.090 ( 5.227 5.227 0.000) 7.392 8.191 ( 4.709 4.709 0.000) 6.660 8.396 ( -1.845 -1.845 0.000) 2.609 8.417 ( -1.360 -1.360 -0.000) 1.924 11.318 ( -0.031 -0.031 0.000) 0.044 11.344 ( 0.190 0.190 0.000) 0.269 12.969 ( 0.268 0.268 -0.000) 0.379 13.014 ( -0.940 -0.940 0.000) 1.330 13.132 ( 2.063 2.063 0.000) 2.918 13.264 ( 1.084 1.084 0.000) 1.533 13.312 ( 2.063 2.063 0.000) 2.917 13.603 ( -1.277 -1.277 0.000) 1.806======================= Grid point 204 (41/45) =======================q-point: ( 0.33 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 11.032 8.773 -0.000) 14.095 1.612 ( 10.737 7.372 0.000) 13.024 1.678 ( 6.147 1.219 -0.000) 6.267 1.716 ( 7.263 0.355 0.000) 7.272 2.047 ( 2.510 -2.103 0.000) 3.275 2.089 ( -6.209 -6.487 0.000) 8.979 2.157 ( -6.462 -5.622 0.000) 8.565 2.164 ( 0.557 1.265 0.000) 1.382 2.242 ( -1.806 -0.916 0.000) 2.026 2.269 ( -5.455 -2.514 0.000) 6.006 2.307 ( 0.141 -4.403 0.000) 4.405 2.367 ( -6.517 -2.185 -0.000) 6.874 2.468 ( -4.047 -3.864 0.000) 5.596 2.478 ( -7.195 0.384 -0.000) 7.206 2.594 ( 6.802 6.032 -0.000) 9.091 2.649 ( 3.502 5.908 0.000) 6.868 2.658 ( 3.426 -1.201 0.000) 3.630 2.789 ( 2.319 6.415 0.000) 6.821 2.900 ( 6.638 6.940 0.000) 9.604 3.087 ( -0.552 16.217 0.000) 16.226 3.169 ( -2.540 7.915 -0.000) 8.312 3.205 ( -4.909 13.074 0.000) 13.965 3.701 ( 25.361 -3.600 0.000) 25.615 3.708 ( 24.189 -3.596 -0.000) 24.454 4.447 ( 1.820 4.051 0.000) 4.441 4.471 ( 0.887 3.863 0.000) 3.963 5.124 ( -12.917 -4.929 0.000) 13.826 5.130 ( -12.585 -4.870 -0.000) 13.495 5.316 ( -3.677 -6.107 0.000) 7.129 5.331 ( -4.453 -5.938 0.000) 7.422 5.946 ( 0.568 -2.028 -0.000) 2.106 5.954 ( -0.474 -2.474 0.000) 2.519 6.086 ( 1.784 3.927 0.000) 4.314 6.131 ( 0.332 3.502 0.000) 3.518 6.188 ( 3.878 1.439 0.000) 4.136 6.274 ( 2.144 1.151 0.000) 2.434 6.359 ( -0.771 0.159 0.000) 0.787 6.406 ( -1.302 -0.081 -0.000) 1.305 7.250 ( -0.720 -3.249 0.000) 3.328 7.251 ( -0.767 -3.258 -0.000) 3.347 7.806 ( 0.146 -2.874 0.000) 2.878 7.815 ( -0.142 -2.583 -0.000) 2.587 8.185 ( 4.103 4.796 0.000) 6.311 8.266 ( 2.936 4.818 0.000) 5.642 8.356 ( -2.103 0.297 0.000) 2.124 8.387 ( -1.637 0.854 0.000) 1.846 11.319 ( 0.206 0.353 0.000) 0.408 11.344 ( -0.204 0.534 0.000) 0.571 12.975 ( 0.271 1.824 -0.000) 1.844 12.994 ( -0.785 1.454 0.000) 1.653 13.177 ( 2.216 1.953 0.000) 2.954 13.251 ( -0.687 3.310 0.000) 3.380 13.396 ( 4.176 -1.870 0.000) 4.576 13.565 ( -2.238 -1.218 0.000) 2.548======================= Grid point 206 (42/45) =======================q-point: ( 0.44 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( 7.941 5.664 -0.000) 9.754 1.794 ( 4.991 -1.846 0.000) 5.321 1.832 ( 10.185 5.761 0.000) 11.702 1.869 ( 7.903 -2.636 0.000) 8.331 1.969 ( -5.330 -4.531 0.000) 6.996 2.018 ( -6.798 -4.966 0.000) 8.418 2.099 ( 0.260 -3.377 0.000) 3.387 2.119 ( -6.802 2.610 0.000) 7.286 2.137 ( -5.054 3.202 0.000) 5.982 2.162 ( -2.160 -2.137 0.000) 3.038 2.309 ( -0.213 -8.114 -0.000) 8.117 2.313 ( -0.498 -8.423 0.000) 8.438 2.379 ( -1.428 -2.164 0.000) 2.593 2.394 ( -2.575 -3.036 -0.000) 3.980 2.653 ( 1.211 1.354 -0.000) 1.817 2.670 ( -0.404 2.424 0.000) 2.457 2.759 ( 4.449 3.896 0.000) 5.914 2.811 ( -0.601 5.663 0.000) 5.695 3.011 ( 3.893 12.450 0.000) 13.045 3.053 ( -1.532 22.026 0.000) 22.079 3.128 ( -1.981 11.752 -0.000) 11.917 3.135 ( -1.583 4.256 0.000) 4.541 4.205 ( 22.322 -2.558 0.000) 22.468 4.209 ( 22.577 -2.408 -0.000) 22.705 4.464 ( -0.774 4.269 0.000) 4.338 4.475 ( -1.073 4.499 0.000) 4.626 4.806 ( -16.197 -4.640 0.000) 16.849 4.812 ( -16.438 -4.463 -0.000) 17.034 5.269 ( -1.070 -7.101 -0.000) 7.181 5.273 ( -1.440 -7.054 0.000) 7.200 5.961 ( 0.595 -1.759 -0.000) 1.857 5.962 ( 0.584 -1.808 0.000) 1.900 6.112 ( 0.946 4.176 -0.000) 4.282 6.128 ( -0.561 3.860 0.000) 3.901 6.261 ( 3.233 1.353 0.000) 3.505 6.304 ( -0.176 1.529 0.000) 1.540 6.345 ( 0.264 -0.219 0.000) 0.343 6.374 ( -1.812 0.004 -0.000) 1.812 7.242 ( -0.117 -4.129 0.000) 4.131 7.243 ( -0.174 -4.131 -0.000) 4.135 7.808 ( 0.125 -4.238 0.000) 4.240 7.812 ( -0.194 -4.102 -0.000) 4.107 8.256 ( 3.051 3.868 0.000) 4.926 8.309 ( -1.380 3.023 0.000) 3.323 8.317 ( 1.017 3.490 0.000) 3.636 8.353 ( -1.733 2.809 0.000) 3.301 11.326 ( 0.464 0.579 0.000) 0.742 11.336 ( -0.497 0.645 -0.000) 0.814 12.979 ( 0.206 2.613 -0.000) 2.622 12.984 ( -0.298 2.539 0.000) 2.556 13.215 ( 1.501 2.201 0.000) 2.664 13.238 ( -0.788 2.641 0.000) 2.756 13.467 ( 2.932 -1.548 0.000) 3.316 13.519 ( -2.352 -1.226 -0.000) 2.653======================= Grid point 222 (43/45) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.699 ( 1.408 1.408 -0.000) 1.991 1.733 ( 1.772 1.772 0.000) 2.506 1.769 ( 9.917 9.917 -0.000) 14.024 1.786 ( 9.552 9.552 0.000) 13.509 1.960 ( -6.032 -6.032 0.000) 8.531 2.012 ( -1.236 -1.236 0.000) 1.747 2.038 ( -5.950 -5.950 0.000) 8.415 2.183 ( -5.570 -5.570 0.000) 7.878 2.183 ( -0.145 -0.145 0.000) 0.205 2.204 ( -2.458 -2.458 0.000) 3.476 2.218 ( -2.650 -2.650 0.000) 3.748 2.307 ( -4.110 -4.110 0.000) 5.813 2.389 ( -3.192 -3.192 0.000) 4.514 2.459 ( -3.462 -3.462 0.000) 4.895 2.593 ( -1.352 -1.352 0.000) 1.912 2.685 ( -1.181 -1.181 -0.000) 1.670 2.748 ( 6.149 6.149 0.000) 8.696 2.871 ( 2.375 2.375 0.000) 3.359 3.048 ( 6.146 6.146 0.000) 8.692 3.197 ( 1.548 1.548 0.000) 2.189 3.554 ( 11.935 11.935 0.000) 16.878 3.566 ( 11.005 11.005 -0.000) 15.563 3.696 ( 12.626 12.626 0.000) 17.857 3.697 ( 12.025 12.025 -0.000) 17.005 4.517 ( 2.655 2.655 0.000) 3.755 4.534 ( 2.303 2.303 -0.000) 3.256 5.007 ( -8.590 -8.590 0.000) 12.147 5.014 ( -8.421 -8.421 -0.000) 11.909 5.141 ( -9.093 -9.093 0.000) 12.859 5.153 ( -9.595 -9.595 0.000) 13.570 5.938 ( 0.733 0.733 -0.000) 1.037 5.938 ( 0.948 0.948 0.000) 1.341 6.156 ( 2.697 2.697 -0.000) 3.815 6.207 ( 2.120 2.120 0.000) 2.999 6.208 ( 2.117 2.117 0.000) 2.994 6.299 ( 1.428 1.428 0.000) 2.019 6.356 ( -0.635 -0.635 0.000) 0.898 6.395 ( -0.994 -0.994 0.000) 1.406 7.196 ( -1.958 -1.958 0.000) 2.769 7.197 ( -1.995 -1.995 -0.000) 2.821 7.760 ( -1.723 -1.723 0.000) 2.437 7.769 ( -1.931 -1.931 -0.000) 2.731 8.268 ( 3.407 3.407 -0.000) 4.819 8.342 ( 2.783 2.783 0.000) 3.936 8.359 ( -0.071 -0.071 0.000) 0.100 8.399 ( 0.339 0.339 0.000) 0.479 11.327 ( 0.441 0.441 0.000) 0.624 11.350 ( 0.036 0.036 0.000) 0.051 13.010 ( 1.521 1.521 -0.000) 2.151 13.019 ( 1.022 1.022 0.000) 1.445 13.220 ( 2.102 2.102 0.000) 2.973 13.290 ( 0.317 0.317 0.000) 0.448 13.399 ( 2.074 2.074 0.000) 2.933 13.533 ( -1.776 -1.776 0.000) 2.512======================= Grid point 224 (44/45) =======================q-point: ( 0.44 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( 3.096 -2.103 0.000) 3.742 1.782 ( 2.034 -2.337 0.000) 3.099 1.854 ( -2.752 -3.733 0.000) 4.638 1.906 ( -4.339 -3.253 0.000) 5.423 1.965 ( 8.007 6.033 0.000) 10.026 1.989 ( 7.054 6.844 0.000) 9.828 2.011 ( 1.095 -5.296 0.000) 5.408 2.077 ( -3.973 -6.022 0.000) 7.214 2.154 ( -2.198 -3.593 0.000) 4.211 2.159 ( -2.341 -5.792 -0.000) 6.247 2.195 ( -1.248 1.721 0.000) 2.126 2.208 ( -4.422 2.882 -0.000) 5.278 2.340 ( -1.587 -2.093 0.000) 2.627 2.357 ( -4.207 -0.005 -0.000) 4.207 2.605 ( 1.677 -4.974 0.000) 5.249 2.645 ( -2.215 -4.063 0.000) 4.627 2.846 ( 3.562 4.205 0.000) 5.511 2.889 ( -0.613 2.958 0.000) 3.021 3.147 ( 3.785 3.826 0.000) 5.382 3.199 ( -1.305 2.191 0.000) 2.550 3.578 ( -0.568 27.458 0.000) 27.464 3.580 ( -0.837 26.893 -0.000) 26.906 4.162 ( 23.155 -1.482 0.000) 23.203 4.166 ( 23.212 -1.595 -0.000) 23.267 4.542 ( -1.307 3.303 0.000) 3.552 4.555 ( -1.237 3.311 -0.000) 3.534 4.720 ( -16.213 -3.816 0.000) 16.656 4.729 ( -16.123 -3.644 -0.000) 16.529 5.044 ( -1.634 -14.980 0.000) 15.069 5.047 ( -1.935 -15.077 0.000) 15.201 5.961 ( 0.960 1.434 -0.000) 1.726 5.962 ( 0.868 1.410 0.000) 1.656 6.193 ( 1.121 3.498 -0.000) 3.674 6.207 ( -0.404 3.709 0.000) 3.731 6.277 ( 3.043 0.217 0.000) 3.051 6.323 ( -0.656 0.401 0.000) 0.768 6.339 ( 0.505 -0.382 0.000) 0.633 6.369 ( -1.550 -0.502 0.000) 1.629 7.171 ( -0.585 -2.753 0.000) 2.814 7.172 ( -0.622 -2.767 -0.000) 2.836 7.737 ( -0.498 -2.780 0.000) 2.824 7.741 ( -0.850 -2.847 -0.000) 2.971 8.322 ( 1.997 2.585 -0.000) 3.266 8.350 ( -0.868 1.484 0.000) 1.719 8.382 ( 1.337 2.469 0.000) 2.807 8.399 ( -0.383 1.708 0.000) 1.751 11.337 ( 0.486 0.449 0.000) 0.662 11.346 ( -0.376 0.275 0.000) 0.466 13.032 ( 0.607 2.364 -0.000) 2.440 13.034 ( 0.359 2.238 0.000) 2.267 13.257 ( 1.543 1.786 0.000) 2.360 13.281 ( -0.898 1.445 0.000) 1.701 13.450 ( 2.559 -0.004 0.000) 2.559 13.496 ( -1.984 -0.976 0.000) 2.211======================= Grid point 242 (45/45) =======================q-point: ( 0.44 0.44 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( 0.207 0.207 0.000) 0.293 1.747 ( -1.588 -1.588 0.000) 2.245 1.805 ( -0.122 -0.122 0.000) 0.172 1.841 ( -2.778 -2.778 0.000) 3.929 1.920 ( -2.174 -2.174 0.000) 3.074 1.949 ( -4.541 -4.541 0.000) 6.423 2.056 ( 1.344 1.344 0.000) 1.901 2.082 ( -2.146 -2.146 0.000) 3.035 2.137 ( 6.016 6.016 0.000) 8.508 2.156 ( 3.096 3.096 -0.000) 4.378 2.222 ( 0.517 0.517 0.000) 0.732 2.234 ( -0.357 -0.357 0.000) 0.504 2.319 ( 0.348 0.348 0.000) 0.493 2.356 ( -1.394 -1.394 0.000) 1.971 2.510 ( -2.384 -2.384 0.000) 3.372 2.546 ( -4.679 -4.679 0.000) 6.618 2.911 ( 2.074 2.074 0.000) 2.934 2.926 ( 0.619 0.619 0.000) 0.876 3.203 ( 1.846 1.846 0.000) 2.610 3.222 ( 0.072 0.072 -0.000) 0.102 4.045 ( 10.927 10.927 0.000) 15.454 4.047 ( 10.882 10.882 -0.000) 15.389 4.203 ( 12.092 12.092 0.000) 17.100 4.204 ( 12.278 12.278 -0.000) 17.363 4.590 ( 0.547 0.547 0.000) 0.773 4.604 ( 0.978 0.978 -0.000) 1.383 4.634 ( -9.138 -9.138 0.000) 12.923 4.647 ( -8.930 -8.930 -0.000) 12.630 4.715 ( -11.361 -11.361 0.000) 16.066 4.716 ( -11.066 -11.066 -0.000) 15.650 5.993 ( 1.180 1.180 -0.000) 1.669 5.994 ( 1.140 1.140 0.000) 1.612 6.247 ( 1.849 1.849 -0.000) 2.615 6.270 ( 0.856 0.856 0.000) 1.210 6.272 ( 1.036 1.036 0.000) 1.466 6.312 ( -1.439 -1.439 0.000) 2.035 6.340 ( 0.561 0.561 0.000) 0.794 6.355 ( -0.806 -0.806 0.000) 1.140 7.134 ( -0.903 -0.903 0.000) 1.276 7.134 ( -0.914 -0.914 -0.000) 1.292 7.699 ( -0.934 -0.934 0.000) 1.321 7.701 ( -1.070 -1.070 -0.000) 1.513 8.359 ( 1.126 1.126 0.000) 1.593 8.368 ( 0.244 0.244 0.000) 0.345 8.416 ( 0.909 0.909 0.000) 1.286 8.420 ( 0.422 0.422 0.000) 0.597 11.344 ( 0.269 0.269 -0.000) 0.381 11.348 ( -0.078 -0.078 0.000) 0.111 13.066 ( 0.951 0.951 -0.000) 1.345 13.067 ( 0.903 0.903 0.000) 1.277 13.284 ( 0.908 0.908 0.000) 1.284 13.294 ( -0.050 -0.050 0.000) 0.071 13.462 ( 0.891 0.891 0.000) 1.260 13.479 ( -0.772 -0.772 0.000) 1.092=================== 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 3/17496 10.0 475.074 475.074 263.594 -0.000 -0.000 0.000 3/17496 20.0 82.018 82.018 40.831 -0.000 -0.000 0.000 3/17496 30.0 41.262 41.262 18.753 -0.000 -0.000 0.000 3/17496 40.0 27.959 27.959 11.952 -0.000 -0.000 0.000 3/17496 50.0 20.925 20.925 8.633 -0.000 -0.000 0.000 3/17496 60.0 16.505 16.505 6.681 -0.000 -0.000 0.000 3/17496 70.0 13.517 13.517 5.413 -0.000 -0.000 0.000 3/17496 80.0 11.398 11.398 4.535 -0.000 -0.000 0.000 3/17496 90.0 9.836 9.836 3.896 -0.000 -0.000 0.000 3/17496 100.0 8.646 8.646 3.414 -0.000 -0.000 0.000 3/17496 110.0 7.713 7.713 3.038 -0.000 -0.000 0.000 3/17496 120.0 6.963 6.963 2.738 -0.000 -0.000 0.000 3/17496 130.0 6.348 6.348 2.493 -0.000 -0.000 0.000 3/17496 140.0 5.836 5.836 2.289 -0.000 -0.000 0.000 3/17496 150.0 5.401 5.401 2.117 -0.000 -0.000 0.000 3/17496 160.0 5.029 5.029 1.969 -0.000 -0.000 0.000 3/17496 170.0 4.706 4.706 1.842 -0.000 -0.000 0.000 3/17496 180.0 4.423 4.423 1.731 -0.000 -0.000 0.000 3/17496 190.0 4.173 4.173 1.632 -0.000 -0.000 0.000 3/17496 200.0 3.950 3.950 1.545 -0.000 -0.000 0.000 3/17496 210.0 3.751 3.751 1.467 -0.000 -0.000 0.000 3/17496 220.0 3.571 3.571 1.397 -0.000 -0.000 0.000 3/17496 230.0 3.408 3.408 1.333 -0.000 -0.000 0.000 3/17496 240.0 3.260 3.260 1.275 -0.000 -0.000 0.000 3/17496 250.0 3.124 3.124 1.222 -0.000 -0.000 0.000 3/17496 260.0 3.000 3.000 1.174 -0.000 -0.000 0.000 3/17496 270.0 2.885 2.885 1.129 -0.000 -0.000 0.000 3/17496 280.0 2.779 2.779 1.087 -0.000 -0.000 0.000 3/17496 290.0 2.680 2.680 1.049 -0.000 -0.000 0.000 3/17496 300.0 2.589 2.589 1.013 -0.000 -0.000 0.000 3/17496 310.0 2.503 2.503 0.980 -0.000 -0.000 0.000 3/17496 320.0 2.423 2.423 0.949 -0.000 -0.000 0.000 3/17496 330.0 2.348 2.348 0.920 -0.000 -0.000 0.000 3/17496 340.0 2.278 2.278 0.892 -0.000 -0.000 0.000 3/17496 350.0 2.212 2.212 0.867 -0.000 -0.000 0.000 3/17496 360.0 2.150 2.150 0.842 -0.000 -0.000 0.000 3/17496 370.0 2.091 2.091 0.820 -0.000 -0.000 0.000 3/17496 380.0 2.035 2.035 0.798 -0.000 -0.000 0.000 3/17496 390.0 1.982 1.982 0.777 -0.000 -0.000 0.000 3/17496 400.0 1.932 1.932 0.758 -0.000 -0.000 0.000 3/17496 410.0 1.884 1.884 0.739 -0.000 -0.000 0.000 3/17496 420.0 1.839 1.839 0.722 -0.000 -0.000 0.000 3/17496 430.0 1.796 1.796 0.705 -0.000 -0.000 0.000 3/17496 440.0 1.755 1.755 0.689 -0.000 -0.000 0.000 3/17496 450.0 1.716 1.716 0.674 -0.000 -0.000 0.000 3/17496 460.0 1.678 1.678 0.659 -0.000 -0.000 0.000 3/17496 470.0 1.642 1.642 0.645 -0.000 -0.000 0.000 3/17496 480.0 1.608 1.608 0.631 -0.000 -0.000 0.000 3/17496 490.0 1.575 1.575 0.619 -0.000 -0.000 0.000 3/17496 500.0 1.543 1.543 0.606 -0.000 -0.000 0.000 3/17496 510.0 1.513 1.513 0.594 -0.000 -0.000 0.000 3/17496 520.0 1.484 1.484 0.583 -0.000 -0.000 0.000 3/17496 530.0 1.456 1.456 0.572 -0.000 -0.000 0.000 3/17496 540.0 1.429 1.429 0.562 -0.000 -0.000 0.000 3/17496 550.0 1.403 1.403 0.551 -0.000 -0.000 0.000 3/17496 560.0 1.377 1.377 0.542 -0.000 -0.000 0.000 3/17496 570.0 1.353 1.353 0.532 -0.000 -0.000 0.000 3/17496 580.0 1.330 1.330 0.523 -0.000 -0.000 0.000 3/17496 590.0 1.307 1.307 0.514 -0.000 -0.000 0.000 3/17496 600.0 1.285 1.285 0.506 -0.000 -0.000 0.000 3/17496 610.0 1.264 1.264 0.498 -0.000 -0.000 0.000 3/17496 620.0 1.244 1.244 0.490 -0.000 -0.000 0.000 3/17496 630.0 1.224 1.224 0.482 -0.000 -0.000 0.000 3/17496 640.0 1.205 1.205 0.474 -0.000 -0.000 0.000 3/17496 650.0 1.187 1.187 0.467 -0.000 -0.000 0.000 3/17496 660.0 1.169 1.169 0.460 -0.000 -0.000 0.000 3/17496 670.0 1.151 1.151 0.453 -0.000 -0.000 0.000 3/17496 680.0 1.134 1.134 0.447 -0.000 -0.000 0.000 3/17496 690.0 1.118 1.118 0.440 -0.000 -0.000 0.000 3/17496 700.0 1.102 1.102 0.434 -0.000 -0.000 0.000 3/17496 710.0 1.086 1.086 0.428 -0.000 -0.000 0.000 3/17496 720.0 1.071 1.071 0.422 -0.000 -0.000 0.000 3/17496 730.0 1.057 1.057 0.416 -0.000 -0.000 0.000 3/17496 740.0 1.042 1.042 0.411 -0.000 -0.000 0.000 3/17496 750.0 1.029 1.029 0.405 -0.000 -0.000 0.000 3/17496 760.0 1.015 1.015 0.400 -0.000 -0.000 0.000 3/17496 770.0 1.002 1.002 0.395 -0.000 -0.000 0.000 3/17496 780.0 0.989 0.989 0.390 -0.000 -0.000 0.000 3/17496 790.0 0.977 0.977 0.385 -0.000 -0.000 0.000 3/17496 800.0 0.964 0.964 0.380 -0.000 -0.000 0.000 3/17496 810.0 0.952 0.952 0.376 -0.000 -0.000 0.000 3/17496 820.0 0.941 0.941 0.371 -0.000 -0.000 0.000 3/17496 830.0 0.930 0.930 0.367 -0.000 -0.000 0.000 3/17496 840.0 0.919 0.919 0.362 -0.000 -0.000 0.000 3/17496 850.0 0.908 0.908 0.358 -0.000 -0.000 0.000 3/17496 860.0 0.897 0.897 0.354 -0.000 -0.000 0.000 3/17496 870.0 0.887 0.887 0.350 -0.000 -0.000 0.000 3/17496 880.0 0.877 0.877 0.346 -0.000 -0.000 0.000 3/17496 890.0 0.867 0.867 0.342 -0.000 -0.000 0.000 3/17496 900.0 0.857 0.857 0.339 -0.000 -0.000 0.000 3/17496 910.0 0.848 0.848 0.335 -0.000 -0.000 0.000 3/17496 920.0 0.839 0.839 0.331 -0.000 -0.000 0.000 3/17496 930.0 0.830 0.830 0.328 -0.000 -0.000 0.000 3/17496 940.0 0.821 0.821 0.324 -0.000 -0.000 0.000 3/17496 950.0 0.812 0.812 0.321 -0.000 -0.000 0.000 3/17496 960.0 0.804 0.804 0.318 -0.000 -0.000 0.000 3/17496 970.0 0.796 0.796 0.314 -0.000 -0.000 0.000 3/17496 980.0 0.788 0.788 0.311 -0.000 -0.000 0.000 3/17496 990.0 0.780 0.780 0.308 -0.000 -0.000 0.000 3/17496 1000.0 0.772 0.772 0.305 -0.000 -0.000 0.000 3/17496Thermal conductivity related properties were written into "kappa-m994.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:16:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|