# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/066b224d-3c94-4ce1-9964-936af445cb61/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 SrIF / P4/nmm (129) / materials id 23046](https://mdr.nims.go.jp/datasets/477b14eb-2392-4d41-9031-b93146d18bda) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:17:18]-------------------------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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 4.212931859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.212931859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.831865560000001Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Sr 0.50000000000000 0.00000000000000 0.15119264659038 87.620 4 Sr 0.00000000000000 0.50000000000000 0.84880735340962 87.620 *5 I 0.50000000000000 0.00000000000000 0.66733533952656 126.904 6 I 0.00000000000000 0.50000000000000 0.33266466047344 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.212931859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.212931859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.831865560000001Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Sr 0.50000000000000 0.00000000000000 0.15119264659038 87.620 > 3 4 Sr 0.00000000000000 0.50000000000000 0.84880735340962 87.620 > 4 *5 I 0.50000000000000 0.00000000000000 0.66733533952656 126.904 > 5 6 I 0.00000000000000 0.50000000000000 0.33266466047344 126.904 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 12.638795579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.638795579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.663731120000001Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Sr 0.16666666666667 0.00000000000000 0.07559632329519 87.620 > 3 38 Sr 0.50000000000000 0.00000000000000 0.07559632329519 87.620 > 3 39 Sr 0.83333333333333 0.00000000000000 0.07559632329519 87.620 > 3 40 Sr 0.16666666666667 0.33333333333333 0.07559632329519 87.620 > 3 41 Sr 0.50000000000000 0.33333333333333 0.07559632329519 87.620 > 3 42 Sr 0.83333333333333 0.33333333333333 0.07559632329519 87.620 > 3 43 Sr 0.16666666666667 0.66666666666667 0.07559632329519 87.620 > 3 44 Sr 0.50000000000000 0.66666666666667 0.07559632329519 87.620 > 3 45 Sr 0.83333333333333 0.66666666666667 0.07559632329519 87.620 > 3 46 Sr 0.16666666666667 0.00000000000000 0.57559632329519 87.620 > 3 47 Sr 0.50000000000000 0.00000000000000 0.57559632329519 87.620 > 3 48 Sr 0.83333333333333 0.00000000000000 0.57559632329519 87.620 > 3 49 Sr 0.16666666666667 0.33333333333333 0.57559632329519 87.620 > 3 50 Sr 0.50000000000000 0.33333333333333 0.57559632329519 87.620 > 3 51 Sr 0.83333333333333 0.33333333333333 0.57559632329519 87.620 > 3 52 Sr 0.16666666666667 0.66666666666667 0.57559632329519 87.620 > 3 53 Sr 0.50000000000000 0.66666666666667 0.57559632329519 87.620 > 3 54 Sr 0.83333333333333 0.66666666666667 0.57559632329519 87.620 > 3 55 Sr 0.00000000000000 0.16666666666667 0.42440367670481 87.620 > 4 56 Sr 0.33333333333333 0.16666666666667 0.42440367670481 87.620 > 4 57 Sr 0.66666666666667 0.16666666666667 0.42440367670481 87.620 > 4 58 Sr 0.00000000000000 0.50000000000000 0.42440367670481 87.620 > 4 59 Sr 0.33333333333333 0.50000000000000 0.42440367670481 87.620 > 4 60 Sr 0.66666666666667 0.50000000000000 0.42440367670481 87.620 > 4 61 Sr 0.00000000000000 0.83333333333333 0.42440367670481 87.620 > 4 62 Sr 0.33333333333333 0.83333333333333 0.42440367670481 87.620 > 4 63 Sr 0.66666666666667 0.83333333333333 0.42440367670481 87.620 > 4 64 Sr 0.00000000000000 0.16666666666667 0.92440367670481 87.620 > 4 65 Sr 0.33333333333333 0.16666666666667 0.92440367670481 87.620 > 4 66 Sr 0.66666666666667 0.16666666666667 0.92440367670481 87.620 > 4 67 Sr 0.00000000000000 0.50000000000000 0.92440367670481 87.620 > 4 68 Sr 0.33333333333333 0.50000000000000 0.92440367670481 87.620 > 4 69 Sr 0.66666666666667 0.50000000000000 0.92440367670481 87.620 > 4 70 Sr 0.00000000000000 0.83333333333333 0.92440367670481 87.620 > 4 71 Sr 0.33333333333333 0.83333333333333 0.92440367670481 87.620 > 4 72 Sr 0.66666666666667 0.83333333333333 0.92440367670481 87.620 > 4 *73 I 0.16666666666667 0.00000000000000 0.33366766976328 126.904 > 5 74 I 0.50000000000000 0.00000000000000 0.33366766976328 126.904 > 5 75 I 0.83333333333333 0.00000000000000 0.33366766976328 126.904 > 5 76 I 0.16666666666667 0.33333333333333 0.33366766976328 126.904 > 5 77 I 0.50000000000000 0.33333333333333 0.33366766976328 126.904 > 5 78 I 0.83333333333333 0.33333333333333 0.33366766976328 126.904 > 5 79 I 0.16666666666667 0.66666666666667 0.33366766976328 126.904 > 5 80 I 0.50000000000000 0.66666666666667 0.33366766976328 126.904 > 5 81 I 0.83333333333333 0.66666666666667 0.33366766976328 126.904 > 5 82 I 0.16666666666667 0.00000000000000 0.83366766976328 126.904 > 5 83 I 0.50000000000000 0.00000000000000 0.83366766976328 126.904 > 5 84 I 0.83333333333333 0.00000000000000 0.83366766976328 126.904 > 5 85 I 0.16666666666667 0.33333333333333 0.83366766976328 126.904 > 5 86 I 0.50000000000000 0.33333333333333 0.83366766976328 126.904 > 5 87 I 0.83333333333333 0.33333333333333 0.83366766976328 126.904 > 5 88 I 0.16666666666667 0.66666666666667 0.83366766976328 126.904 > 5 89 I 0.50000000000000 0.66666666666667 0.83366766976328 126.904 > 5 90 I 0.83333333333333 0.66666666666667 0.83366766976328 126.904 > 5 91 I 0.00000000000000 0.16666666666667 0.16633233023672 126.904 > 6 92 I 0.33333333333333 0.16666666666667 0.16633233023672 126.904 > 6 93 I 0.66666666666667 0.16666666666667 0.16633233023672 126.904 > 6 94 I 0.00000000000000 0.50000000000000 0.16633233023672 126.904 > 6 95 I 0.33333333333333 0.50000000000000 0.16633233023672 126.904 > 6 96 I 0.66666666666667 0.50000000000000 0.16633233023672 126.904 > 6 97 I 0.00000000000000 0.83333333333333 0.16633233023672 126.904 > 6 98 I 0.33333333333333 0.83333333333333 0.16633233023672 126.904 > 6 99 I 0.66666666666667 0.83333333333333 0.16633233023672 126.904 > 6 100 I 0.00000000000000 0.16666666666667 0.66633233023672 126.904 > 6 101 I 0.33333333333333 0.16666666666667 0.66633233023672 126.904 > 6 102 I 0.66666666666667 0.16666666666667 0.66633233023672 126.904 > 6 103 I 0.00000000000000 0.50000000000000 0.66633233023672 126.904 > 6 104 I 0.33333333333333 0.50000000000000 0.66633233023672 126.904 > 6 105 I 0.66666666666667 0.50000000000000 0.66633233023672 126.904 > 6 106 I 0.00000000000000 0.83333333333333 0.66633233023672 126.904 > 6 107 I 0.33333333333333 0.83333333333333 0.66633233023672 126.904 > 6 108 I 0.66666666666667 0.83333333333333 0.66633233023672 126.904 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.8346628 0.0000000 0.0000000 0.0000000 3.8346628 0.0000000 0.0000000 0.0000000 3.4318276-------------------------- Born effective charges -------------------------- 1 F -1.3556489 0.0000000 0.0000000 0.0000000 -1.3556489 0.0000000 0.0000000 0.0000000 -1.7461811 2 F -1.3556489 0.0000000 0.0000000 0.0000000 -1.3556489 0.0000000 0.0000000 0.0000000 -1.7461811 3 Sr 2.6435780 0.0000000 0.0000000 0.0000000 2.6435780 0.0000000 0.0000000 0.0000000 2.5381642 4 Sr 2.6435780 0.0000000 0.0000000 0.0000000 2.6435780 0.0000000 0.0000000 0.0000000 2.5381642 5 I -1.2879290 0.0000000 0.0000000 0.0000000 -1.2879290 0.0000000 0.0000000 0.0000000 -0.7919831 6 I -1.2879290 0.0000000 0.0000000 0.0000000 -1.2879290 0.0000000 0.0000000 0.0000000 -0.7919831----------------------------------------------------------------------------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: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 262Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.186Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.196--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 256Number of blocks in projector: 262Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (256, 250), data: False|-- (24, 24), data: True|-- (64, 61), data: True|-- (72, 72), data: True|-- (96, 93), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:17:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:17:22]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.212931859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.212931859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.831865560000001Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Sr 0.50000000000000 0.00000000000000 0.15119264659038 87.620 4 Sr 0.00000000000000 0.50000000000000 0.84880735340962 87.620 5 I 0.50000000000000 0.00000000000000 0.66733533952656 126.904 6 I 0.00000000000000 0.50000000000000 0.33266466047344 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 12.638795579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.638795579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.663731120000001Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Sr 0.16666666666667 0.00000000000000 0.07559632329519 87.620 > 37 38 Sr 0.50000000000000 0.00000000000000 0.07559632329519 87.620 > 37 39 Sr 0.83333333333333 0.00000000000000 0.07559632329519 87.620 > 37 40 Sr 0.16666666666667 0.33333333333333 0.07559632329519 87.620 > 37 41 Sr 0.50000000000000 0.33333333333333 0.07559632329519 87.620 > 37 42 Sr 0.83333333333333 0.33333333333333 0.07559632329519 87.620 > 37 43 Sr 0.16666666666667 0.66666666666667 0.07559632329519 87.620 > 37 44 Sr 0.50000000000000 0.66666666666667 0.07559632329519 87.620 > 37 45 Sr 0.83333333333333 0.66666666666667 0.07559632329519 87.620 > 37 46 Sr 0.16666666666667 0.00000000000000 0.57559632329519 87.620 > 37 47 Sr 0.50000000000000 0.00000000000000 0.57559632329519 87.620 > 37 48 Sr 0.83333333333333 0.00000000000000 0.57559632329519 87.620 > 37 49 Sr 0.16666666666667 0.33333333333333 0.57559632329519 87.620 > 37 50 Sr 0.50000000000000 0.33333333333333 0.57559632329519 87.620 > 37 51 Sr 0.83333333333333 0.33333333333333 0.57559632329519 87.620 > 37 52 Sr 0.16666666666667 0.66666666666667 0.57559632329519 87.620 > 37 53 Sr 0.50000000000000 0.66666666666667 0.57559632329519 87.620 > 37 54 Sr 0.83333333333333 0.66666666666667 0.57559632329519 87.620 > 37 55 Sr 0.00000000000000 0.16666666666667 0.42440367670481 87.620 > 55 56 Sr 0.33333333333333 0.16666666666667 0.42440367670481 87.620 > 55 57 Sr 0.66666666666667 0.16666666666667 0.42440367670481 87.620 > 55 58 Sr 0.00000000000000 0.50000000000000 0.42440367670481 87.620 > 55 59 Sr 0.33333333333333 0.50000000000000 0.42440367670481 87.620 > 55 60 Sr 0.66666666666667 0.50000000000000 0.42440367670481 87.620 > 55 61 Sr 0.00000000000000 0.83333333333333 0.42440367670481 87.620 > 55 62 Sr 0.33333333333333 0.83333333333333 0.42440367670481 87.620 > 55 63 Sr 0.66666666666667 0.83333333333333 0.42440367670481 87.620 > 55 64 Sr 0.00000000000000 0.16666666666667 0.92440367670481 87.620 > 55 65 Sr 0.33333333333333 0.16666666666667 0.92440367670481 87.620 > 55 66 Sr 0.66666666666667 0.16666666666667 0.92440367670481 87.620 > 55 67 Sr 0.00000000000000 0.50000000000000 0.92440367670481 87.620 > 55 68 Sr 0.33333333333333 0.50000000000000 0.92440367670481 87.620 > 55 69 Sr 0.66666666666667 0.50000000000000 0.92440367670481 87.620 > 55 70 Sr 0.00000000000000 0.83333333333333 0.92440367670481 87.620 > 55 71 Sr 0.33333333333333 0.83333333333333 0.92440367670481 87.620 > 55 72 Sr 0.66666666666667 0.83333333333333 0.92440367670481 87.620 > 55 73 I 0.16666666666667 0.00000000000000 0.33366766976328 126.904 > 73 74 I 0.50000000000000 0.00000000000000 0.33366766976328 126.904 > 73 75 I 0.83333333333333 0.00000000000000 0.33366766976328 126.904 > 73 76 I 0.16666666666667 0.33333333333333 0.33366766976328 126.904 > 73 77 I 0.50000000000000 0.33333333333333 0.33366766976328 126.904 > 73 78 I 0.83333333333333 0.33333333333333 0.33366766976328 126.904 > 73 79 I 0.16666666666667 0.66666666666667 0.33366766976328 126.904 > 73 80 I 0.50000000000000 0.66666666666667 0.33366766976328 126.904 > 73 81 I 0.83333333333333 0.66666666666667 0.33366766976328 126.904 > 73 82 I 0.16666666666667 0.00000000000000 0.83366766976328 126.904 > 73 83 I 0.50000000000000 0.00000000000000 0.83366766976328 126.904 > 73 84 I 0.83333333333333 0.00000000000000 0.83366766976328 126.904 > 73 85 I 0.16666666666667 0.33333333333333 0.83366766976328 126.904 > 73 86 I 0.50000000000000 0.33333333333333 0.83366766976328 126.904 > 73 87 I 0.83333333333333 0.33333333333333 0.83366766976328 126.904 > 73 88 I 0.16666666666667 0.66666666666667 0.83366766976328 126.904 > 73 89 I 0.50000000000000 0.66666666666667 0.83366766976328 126.904 > 73 90 I 0.83333333333333 0.66666666666667 0.83366766976328 126.904 > 73 91 I 0.00000000000000 0.16666666666667 0.16633233023672 126.904 > 91 92 I 0.33333333333333 0.16666666666667 0.16633233023672 126.904 > 91 93 I 0.66666666666667 0.16666666666667 0.16633233023672 126.904 > 91 94 I 0.00000000000000 0.50000000000000 0.16633233023672 126.904 > 91 95 I 0.33333333333333 0.50000000000000 0.16633233023672 126.904 > 91 96 I 0.66666666666667 0.50000000000000 0.16633233023672 126.904 > 91 97 I 0.00000000000000 0.83333333333333 0.16633233023672 126.904 > 91 98 I 0.33333333333333 0.83333333333333 0.16633233023672 126.904 > 91 99 I 0.66666666666667 0.83333333333333 0.16633233023672 126.904 > 91 100 I 0.00000000000000 0.16666666666667 0.66633233023672 126.904 > 91 101 I 0.33333333333333 0.16666666666667 0.66633233023672 126.904 > 91 102 I 0.66666666666667 0.16666666666667 0.66633233023672 126.904 > 91 103 I 0.00000000000000 0.50000000000000 0.66633233023672 126.904 > 91 104 I 0.33333333333333 0.50000000000000 0.66633233023672 126.904 > 91 105 I 0.66666666666667 0.50000000000000 0.66633233023672 126.904 > 91 106 I 0.00000000000000 0.83333333333333 0.66633233023672 126.904 > 91 107 I 0.33333333333333 0.83333333333333 0.66633233023672 126.904 > 91 108 I 0.66666666666667 0.83333333333333 0.66633233023672 126.904 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.8346628 0.0000000 0.0000000 0.0000000 3.8346628 0.0000000 0.0000000 0.0000000 3.4318276-------------------------- Born effective charges -------------------------- 1 F -1.3556489 0.0000000 0.0000000 0.0000000 -1.3556489 0.0000000 0.0000000 0.0000000 -1.7461811 2 F -1.3556489 0.0000000 0.0000000 0.0000000 -1.3556489 0.0000000 0.0000000 0.0000000 -1.7461811 3 Sr 2.6435780 0.0000000 0.0000000 0.0000000 2.6435780 0.0000000 0.0000000 0.0000000 2.5381642 4 Sr 2.6435780 0.0000000 0.0000000 0.0000000 2.6435780 0.0000000 0.0000000 0.0000000 2.5381642 5 I -1.2879290 0.0000000 0.0000000 0.0000000 -1.2879290 0.0000000 0.0000000 0.0000000 -0.7919831 6 I -1.2879290 0.0000000 0.0000000 0.0000000 -1.2879290 0.0000000 0.0000000 0.0000000 -0.7919831----------------------------------------------------------------------------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[ 37, 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[ 73, 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: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:17:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:17:27]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.212931859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.212931859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.831865560000001Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Sr 0.50000000000000 0.00000000000000 0.15119264659038 87.620 4 Sr 0.00000000000000 0.50000000000000 0.84880735340962 87.620 5 I 0.50000000000000 0.00000000000000 0.66733533952656 126.904 6 I 0.00000000000000 0.50000000000000 0.33266466047344 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 12.638795579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.638795579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.663731120000001Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Sr 0.16666666666667 0.00000000000000 0.07559632329519 87.620 > 37 38 Sr 0.50000000000000 0.00000000000000 0.07559632329519 87.620 > 37 39 Sr 0.83333333333333 0.00000000000000 0.07559632329519 87.620 > 37 40 Sr 0.16666666666667 0.33333333333333 0.07559632329519 87.620 > 37 41 Sr 0.50000000000000 0.33333333333333 0.07559632329519 87.620 > 37 42 Sr 0.83333333333333 0.33333333333333 0.07559632329519 87.620 > 37 43 Sr 0.16666666666667 0.66666666666667 0.07559632329519 87.620 > 37 44 Sr 0.50000000000000 0.66666666666667 0.07559632329519 87.620 > 37 45 Sr 0.83333333333333 0.66666666666667 0.07559632329519 87.620 > 37 46 Sr 0.16666666666667 0.00000000000000 0.57559632329519 87.620 > 37 47 Sr 0.50000000000000 0.00000000000000 0.57559632329519 87.620 > 37 48 Sr 0.83333333333333 0.00000000000000 0.57559632329519 87.620 > 37 49 Sr 0.16666666666667 0.33333333333333 0.57559632329519 87.620 > 37 50 Sr 0.50000000000000 0.33333333333333 0.57559632329519 87.620 > 37 51 Sr 0.83333333333333 0.33333333333333 0.57559632329519 87.620 > 37 52 Sr 0.16666666666667 0.66666666666667 0.57559632329519 87.620 > 37 53 Sr 0.50000000000000 0.66666666666667 0.57559632329519 87.620 > 37 54 Sr 0.83333333333333 0.66666666666667 0.57559632329519 87.620 > 37 55 Sr 0.00000000000000 0.16666666666667 0.42440367670481 87.620 > 55 56 Sr 0.33333333333333 0.16666666666667 0.42440367670481 87.620 > 55 57 Sr 0.66666666666667 0.16666666666667 0.42440367670481 87.620 > 55 58 Sr 0.00000000000000 0.50000000000000 0.42440367670481 87.620 > 55 59 Sr 0.33333333333333 0.50000000000000 0.42440367670481 87.620 > 55 60 Sr 0.66666666666667 0.50000000000000 0.42440367670481 87.620 > 55 61 Sr 0.00000000000000 0.83333333333333 0.42440367670481 87.620 > 55 62 Sr 0.33333333333333 0.83333333333333 0.42440367670481 87.620 > 55 63 Sr 0.66666666666667 0.83333333333333 0.42440367670481 87.620 > 55 64 Sr 0.00000000000000 0.16666666666667 0.92440367670481 87.620 > 55 65 Sr 0.33333333333333 0.16666666666667 0.92440367670481 87.620 > 55 66 Sr 0.66666666666667 0.16666666666667 0.92440367670481 87.620 > 55 67 Sr 0.00000000000000 0.50000000000000 0.92440367670481 87.620 > 55 68 Sr 0.33333333333333 0.50000000000000 0.92440367670481 87.620 > 55 69 Sr 0.66666666666667 0.50000000000000 0.92440367670481 87.620 > 55 70 Sr 0.00000000000000 0.83333333333333 0.92440367670481 87.620 > 55 71 Sr 0.33333333333333 0.83333333333333 0.92440367670481 87.620 > 55 72 Sr 0.66666666666667 0.83333333333333 0.92440367670481 87.620 > 55 73 I 0.16666666666667 0.00000000000000 0.33366766976328 126.904 > 73 74 I 0.50000000000000 0.00000000000000 0.33366766976328 126.904 > 73 75 I 0.83333333333333 0.00000000000000 0.33366766976328 126.904 > 73 76 I 0.16666666666667 0.33333333333333 0.33366766976328 126.904 > 73 77 I 0.50000000000000 0.33333333333333 0.33366766976328 126.904 > 73 78 I 0.83333333333333 0.33333333333333 0.33366766976328 126.904 > 73 79 I 0.16666666666667 0.66666666666667 0.33366766976328 126.904 > 73 80 I 0.50000000000000 0.66666666666667 0.33366766976328 126.904 > 73 81 I 0.83333333333333 0.66666666666667 0.33366766976328 126.904 > 73 82 I 0.16666666666667 0.00000000000000 0.83366766976328 126.904 > 73 83 I 0.50000000000000 0.00000000000000 0.83366766976328 126.904 > 73 84 I 0.83333333333333 0.00000000000000 0.83366766976328 126.904 > 73 85 I 0.16666666666667 0.33333333333333 0.83366766976328 126.904 > 73 86 I 0.50000000000000 0.33333333333333 0.83366766976328 126.904 > 73 87 I 0.83333333333333 0.33333333333333 0.83366766976328 126.904 > 73 88 I 0.16666666666667 0.66666666666667 0.83366766976328 126.904 > 73 89 I 0.50000000000000 0.66666666666667 0.83366766976328 126.904 > 73 90 I 0.83333333333333 0.66666666666667 0.83366766976328 126.904 > 73 91 I 0.00000000000000 0.16666666666667 0.16633233023672 126.904 > 91 92 I 0.33333333333333 0.16666666666667 0.16633233023672 126.904 > 91 93 I 0.66666666666667 0.16666666666667 0.16633233023672 126.904 > 91 94 I 0.00000000000000 0.50000000000000 0.16633233023672 126.904 > 91 95 I 0.33333333333333 0.50000000000000 0.16633233023672 126.904 > 91 96 I 0.66666666666667 0.50000000000000 0.16633233023672 126.904 > 91 97 I 0.00000000000000 0.83333333333333 0.16633233023672 126.904 > 91 98 I 0.33333333333333 0.83333333333333 0.16633233023672 126.904 > 91 99 I 0.66666666666667 0.83333333333333 0.16633233023672 126.904 > 91 100 I 0.00000000000000 0.16666666666667 0.66633233023672 126.904 > 91 101 I 0.33333333333333 0.16666666666667 0.66633233023672 126.904 > 91 102 I 0.66666666666667 0.16666666666667 0.66633233023672 126.904 > 91 103 I 0.00000000000000 0.50000000000000 0.66633233023672 126.904 > 91 104 I 0.33333333333333 0.50000000000000 0.66633233023672 126.904 > 91 105 I 0.66666666666667 0.50000000000000 0.66633233023672 126.904 > 91 106 I 0.00000000000000 0.83333333333333 0.66633233023672 126.904 > 91 107 I 0.33333333333333 0.83333333333333 0.66633233023672 126.904 > 91 108 I 0.66666666666667 0.83333333333333 0.66633233023672 126.904 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.8346628 0.0000000 0.0000000 0.0000000 3.8346628 0.0000000 0.0000000 0.0000000 3.4318276-------------------------- Born effective charges -------------------------- 1 F -1.3556489 0.0000000 0.0000000 0.0000000 -1.3556489 0.0000000 0.0000000 0.0000000 -1.7461811 2 F -1.3556489 0.0000000 0.0000000 0.0000000 -1.3556489 0.0000000 0.0000000 0.0000000 -1.7461811 3 Sr 2.6435780 0.0000000 0.0000000 0.0000000 2.6435780 0.0000000 0.0000000 0.0000000 2.5381642 4 Sr 2.6435780 0.0000000 0.0000000 0.0000000 2.6435780 0.0000000 0.0000000 0.0000000 2.5381642 5 I -1.2879290 0.0000000 0.0000000 0.0000000 -1.2879290 0.0000000 0.0000000 0.0000000 -0.7919831 6 I -1.2879290 0.0000000 0.0000000 0.0000000 -1.2879290 0.0000000 0.0000000 0.0000000 -0.7919831----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 12 12 6 ]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: 0.77, Number of G-points: 305, Lambda: 0.15Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/112) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 112Calculating 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 1.760 ( -0.000 -0.000 0.000) 0.000 1.760 ( -0.000 0.000 0.000) 0.000 2.176 ( -0.000 0.000 0.000) 0.000 2.666 ( 0.000 -0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.792 ( -0.000 0.000 -0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 -0.000 0.000) 0.000 6.517 ( -0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/112) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.329 ( 17.587 0.000 0.000) 17.587 0.428 ( 21.330 0.000 0.000) 21.330 0.704 ( 34.396 0.000 0.000) 34.396 1.772 ( 1.180 0.000 0.000) 1.180 1.812 ( 4.581 0.000 0.000) 4.581 2.118 ( -5.162 0.000 0.000) 5.162 2.671 ( 0.579 0.000 0.000) 0.579 2.771 ( -1.612 0.000 0.000) 1.612 3.194 ( 7.448 0.000 0.000) 7.448 3.589 ( -2.308 0.000 0.000) 2.308 3.738 ( 12.153 0.000 0.000) 12.153 4.671 ( -5.538 0.000 0.000) 5.538 6.544 ( 2.650 0.000 0.000) 2.650 6.687 ( 0.443 0.000 0.000) 0.443 8.083 ( -4.200 0.000 0.000) 4.200 8.097 ( -2.653 0.000 0.000) 2.653 8.250 ( 1.488 0.000 0.000) 1.488 8.582 ( -4.953 0.000 0.000) 4.953======================= Grid point 2 (3/112) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.699 ( 19.673 0.000 0.000) 19.673 0.838 ( 19.917 0.000 0.000) 19.917 1.330 ( 27.666 0.000 0.000) 27.666 1.804 ( 2.059 0.000 0.000) 2.059 1.900 ( 3.305 0.000 0.000) 3.305 2.008 ( -4.765 0.000 0.000) 4.765 2.688 ( 1.106 0.000 0.000) 1.106 2.754 ( 0.402 0.000 0.000) 0.402 3.364 ( 8.459 0.000 0.000) 8.459 3.521 ( -4.488 0.000 0.000) 4.488 4.054 ( 18.751 0.000 0.000) 18.751 4.543 ( -6.190 0.000 0.000) 6.190 6.621 ( 5.205 0.000 0.000) 5.205 6.703 ( 1.274 0.000 0.000) 1.274 7.951 ( -9.204 0.000 0.000) 9.204 8.019 ( -5.164 0.000 0.000) 5.164 8.278 ( 0.966 0.000 0.000) 0.966 8.463 ( -6.454 0.000 0.000) 6.454======================= Grid point 3 (4/112) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 20.020 0.000 0.000) 20.020 1.209 ( 17.467 0.000 0.000) 17.467 1.681 ( 4.197 0.000 0.000) 4.197 1.849 ( 2.344 0.000 0.000) 2.344 1.921 ( -1.126 0.000 0.000) 1.126 2.043 ( 11.640 0.000 0.000) 11.640 2.716 ( 1.743 0.000 0.000) 1.743 2.798 ( 3.928 0.000 0.000) 3.928 3.413 ( -6.377 0.000 0.000) 6.377 3.468 ( 0.618 0.000 0.000) 0.618 4.441 ( 19.381 0.000 0.000) 19.381 4.488 ( 2.187 0.000 0.000) 2.187 6.741 ( 2.622 0.000 0.000) 2.622 6.748 ( 7.507 0.000 0.000) 7.507 7.731 ( -12.429 0.000 0.000) 12.429 7.895 ( -7.386 0.000 0.000) 7.386 8.277 ( -1.172 0.000 0.000) 1.172 8.340 ( -5.946 0.000 0.000) 5.946======================= Grid point 4 (5/112) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.463 ( 15.555 0.000 0.000) 15.555 1.520 ( 13.786 0.000 0.000) 13.786 1.650 ( -3.401 0.000 0.000) 3.401 1.890 ( -0.040 0.000 0.000) 0.040 1.891 ( 1.723 0.000 0.000) 1.723 2.308 ( 11.092 0.000 0.000) 11.092 2.761 ( 2.935 0.000 0.000) 2.935 2.892 ( 5.107 0.000 0.000) 5.107 3.272 ( -7.731 0.000 0.000) 7.731 3.380 ( -8.369 0.000 0.000) 8.369 4.636 ( 11.462 0.000 0.000) 11.462 4.787 ( 14.890 0.000 0.000) 14.890 6.809 ( 4.379 0.000 0.000) 4.379 6.915 ( 9.337 0.000 0.000) 9.337 7.481 ( -12.405 0.000 0.000) 12.405 7.730 ( -9.170 0.000 0.000) 9.170 8.230 ( -5.041 0.000 0.000) 5.041 8.233 ( -3.098 0.000 0.000) 3.098======================= Grid point 5 (6/112) =======================q-point: ( 0.42 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.597 ( -1.552 0.000 0.000) 1.552 1.615 ( 0.357 0.000 0.000) 0.357 1.746 ( 8.896 0.000 0.000) 8.896 1.909 ( -0.211 0.000 0.000) 0.211 2.027 ( 13.413 0.000 0.000) 13.413 2.421 ( -0.301 0.000 0.000) 0.301 2.838 ( 4.994 0.000 0.000) 4.994 2.987 ( 4.332 0.000 0.000) 4.332 3.113 ( -8.148 0.000 0.000) 8.148 3.199 ( -8.503 0.000 0.000) 8.503 4.875 ( 11.137 0.000 0.000) 11.137 5.003 ( 6.413 0.000 0.000) 6.413 6.915 ( 6.370 0.000 0.000) 6.370 7.113 ( 10.485 0.000 0.000) 10.485 7.252 ( -10.653 0.000 0.000) 10.653 7.536 ( -10.362 0.000 0.000) 10.362 8.149 ( -2.803 0.000 0.000) 2.803 8.168 ( -3.099 0.000 0.000) 3.099======================= Grid point 6 (7/112) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( -1.015 0.000 0.000) 1.015 1.593 ( 1.015 0.000 0.000) 1.015 1.871 ( -3.865 0.000 0.000) 3.865 1.871 ( 3.865 0.000 0.000) 3.865 2.295 ( -11.498 0.000 0.000) 11.498 2.295 ( 11.498 0.000 0.000) 11.498 2.959 ( -7.164 0.000 0.000) 7.164 2.959 ( 7.164 0.000 0.000) 7.164 3.071 ( -4.709 0.000 0.000) 4.709 3.071 ( 4.709 0.000 0.000) 4.709 5.030 ( -3.682 0.000 0.000) 3.682 5.030 ( 3.682 0.000 0.000) 3.682 7.062 ( -8.493 0.000 0.000) 8.493 7.062 ( 8.493 0.000 0.000) 8.493 7.325 ( -10.829 0.000 0.000) 10.829 7.325 ( 10.829 0.000 0.000) 10.829 8.127 ( -0.630 0.000 0.000) 0.630 8.127 ( 0.630 0.000 0.000) 0.630======================= Grid point 14 (8/112) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( 12.843 12.843 0.000) 18.162 0.599 ( 14.789 14.789 0.000) 20.915 0.979 ( 22.886 22.886 0.000) 32.366 1.809 ( 2.061 2.061 0.000) 2.914 1.838 ( 3.707 3.707 0.000) 5.242 2.072 ( -4.239 -4.239 0.000) 5.995 2.710 ( 2.191 2.191 0.000) 3.099 2.750 ( -1.726 -1.726 0.000) 2.441 3.260 ( 6.001 6.001 0.000) 8.486 3.709 ( 4.320 4.320 0.000) 6.110 3.719 ( 5.303 5.303 0.000) 7.499 4.622 ( -4.542 -4.542 0.000) 6.424 6.474 ( -2.106 -2.106 0.000) 2.978 6.695 ( 0.628 0.628 0.000) 0.888 8.007 ( -5.878 -5.878 0.000) 8.313 8.092 ( -2.473 -2.473 0.000) 3.497 8.323 ( 4.080 4.080 0.000) 5.769 8.547 ( -3.088 -3.088 0.000) 4.367======================= Grid point 15 (9/112) =======================q-point: ( 0.17 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( 17.841 8.344 0.000) 19.695 0.931 ( 17.646 8.855 0.000) 19.743 1.453 ( 22.135 11.185 0.000) 24.801 1.843 ( 1.778 2.844 0.000) 3.354 1.927 ( 3.764 3.208 0.000) 4.946 1.984 ( -3.172 -1.965 0.000) 3.731 2.728 ( 0.105 -2.183 0.000) 2.185 2.745 ( 1.521 4.597 0.000) 4.842 3.393 ( 6.221 2.507 0.000) 6.707 3.643 ( -4.733 11.522 0.000) 12.456 4.028 ( 18.603 -2.534 0.000) 18.775 4.521 ( -4.488 -1.800 0.000) 4.836 6.493 ( 3.319 -9.104 0.000) 9.690 6.715 ( 1.515 0.638 0.000) 1.644 7.857 ( -9.204 -7.962 0.000) 12.170 7.990 ( -7.661 -4.123 0.000) 8.700 8.379 ( 1.706 7.748 0.000) 7.933 8.480 ( -3.335 1.628 0.000) 3.712======================= Grid point 16 (10/112) =======================q-point: ( 0.25 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( 18.923 5.748 0.000) 19.776 1.272 ( 16.431 6.029 0.000) 17.502 1.696 ( 0.797 0.980 0.000) 1.264 1.879 ( 1.631 1.880 0.000) 2.489 1.960 ( -0.303 4.657 0.000) 4.667 2.072 ( 13.129 3.376 0.000) 13.556 2.766 ( 3.648 -2.806 0.000) 4.602 2.777 ( 1.942 5.524 0.000) 5.855 3.455 ( -0.984 -1.388 0.000) 1.702 3.529 ( -6.672 10.896 0.000) 12.777 4.412 ( 19.228 -2.838 0.000) 19.436 4.498 ( 3.230 1.158 0.000) 3.432 6.586 ( 5.821 -12.050 0.000) 13.383 6.761 ( 3.296 0.174 0.000) 3.300 7.647 ( -11.784 -8.432 0.000) 14.490 7.809 ( -10.083 -6.994 0.000) 12.271 8.390 ( -0.605 9.442 0.000) 9.461 8.417 ( -3.144 6.326 0.000) 7.065======================= Grid point 17 (11/112) =======================q-point: ( 0.33 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.501 ( 14.710 3.895 0.000) 15.216 1.568 ( 13.233 4.576 0.000) 14.002 1.649 ( -3.125 -0.058 0.000) 3.126 1.897 ( 0.766 0.779 0.000) 1.093 1.953 ( 0.740 5.830 0.000) 5.877 2.325 ( 9.855 1.921 0.000) 10.041 2.828 ( 3.385 6.211 0.000) 7.073 2.855 ( 4.827 -3.150 0.000) 5.764 3.354 ( -8.257 -2.527 0.000) 8.635 3.383 ( -7.891 10.180 0.000) 12.880 4.648 ( 10.791 1.233 0.000) 10.861 4.756 ( 14.832 -3.056 0.000) 15.144 6.711 ( 6.584 -11.997 0.000) 13.685 6.852 ( 6.029 -2.129 0.000) 6.394 7.408 ( -11.938 -8.010 0.000) 14.376 7.601 ( -10.819 -9.444 0.000) 14.361 8.355 ( -3.081 9.869 0.000) 10.339 8.359 ( -2.288 10.810 0.000) 11.049======================= Grid point 18 (12/112) =======================q-point: ( 0.42 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( -0.977 0.926 0.000) 1.346 1.642 ( 0.043 2.809 0.000) 2.810 1.785 ( 8.578 3.784 0.000) 9.376 1.938 ( 0.406 2.583 0.000) 2.615 2.055 ( 11.922 3.065 0.000) 12.309 2.421 ( -0.587 0.289 0.000) 0.654 2.912 ( 4.817 6.656 0.000) 8.216 2.941 ( 3.633 -3.148 0.000) 4.808 3.182 ( -7.668 -1.498 0.000) 7.813 3.226 ( -7.717 9.442 0.000) 12.194 4.869 ( 10.181 -0.540 0.000) 10.195 4.973 ( 6.623 -2.925 0.000) 7.240 6.845 ( 7.107 -9.727 0.000) 12.047 6.998 ( 8.502 -6.451 0.000) 10.673 7.186 ( -10.402 -7.853 0.000) 13.033 7.387 ( -10.744 -10.434 0.000) 14.977 8.302 ( -1.979 12.171 0.000) 12.330 8.311 ( -2.204 12.166 0.000) 12.365======================= Grid point 19 (13/112) =======================q-point: (-0.50 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.612 ( -1.526 2.029 0.000) 2.539 1.612 ( 1.526 2.029 0.000) 2.539 1.906 ( -3.688 3.313 0.000) 4.958 1.906 ( 3.688 3.313 0.000) 4.958 2.303 ( -10.685 0.874 0.000) 10.720 2.303 ( 10.685 0.874 0.000) 10.720 2.984 ( -0.514 0.623 0.000) 0.808 2.984 ( 0.514 0.623 0.000) 0.808 3.109 ( -2.061 5.265 0.000) 5.654 3.109 ( 2.061 5.265 0.000) 5.654 5.008 ( -3.064 -2.118 0.000) 3.725 5.008 ( 3.064 -2.118 0.000) 3.725 6.999 ( -8.533 -8.281 0.000) 11.890 6.999 ( 8.533 -8.281 0.000) 11.890 7.181 ( -9.924 -9.514 0.000) 13.747 7.181 ( 9.924 -9.514 0.000) 13.747 8.285 ( -0.283 12.896 0.000) 12.899 8.285 ( 0.283 12.896 0.000) 12.899======================= Grid point 28 (14/112) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 14.088 14.088 0.000) 19.923 1.157 ( 13.281 13.281 0.000) 18.782 1.675 ( 7.421 7.421 0.000) 10.494 1.885 ( 1.486 1.486 0.000) 2.102 1.984 ( 4.717 4.717 0.000) 6.671 2.022 ( 5.183 5.183 0.000) 7.330 2.690 ( -1.032 -1.032 0.000) 1.460 2.832 ( 3.871 3.871 0.000) 5.474 3.436 ( 1.037 1.037 0.000) 1.466 3.886 ( 3.788 3.788 0.000) 5.357 4.008 ( 8.852 8.852 0.000) 12.519 4.495 ( -0.092 -0.092 0.000) 0.131 6.360 ( -3.519 -3.519 0.000) 4.977 6.732 ( 1.172 1.172 0.000) 1.657 7.664 ( -11.304 -11.304 0.000) 15.986 7.854 ( -9.058 -9.058 0.000) 12.811 8.512 ( 5.078 5.078 0.000) 7.181 8.518 ( 1.849 1.849 0.000) 2.615======================= Grid point 29 (15/112) =======================q-point: ( 0.25 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.317 ( 16.124 10.496 0.000) 19.239 1.431 ( 13.853 9.600 0.000) 16.855 1.698 ( -2.326 -0.825 0.000) 2.468 1.907 ( 0.790 1.223 0.000) 1.456 2.092 ( 1.584 7.623 0.000) 7.786 2.186 ( 12.328 7.844 0.000) 14.612 2.705 ( 2.708 -2.899 0.000) 3.967 2.899 ( 3.218 6.118 0.000) 6.913 3.409 ( -3.971 -3.310 0.000) 5.170 3.793 ( -7.550 14.019 0.000) 15.923 4.342 ( 18.540 -3.252 0.000) 18.823 4.542 ( 5.097 3.440 0.000) 6.149 6.350 ( 2.111 -10.288 0.000) 10.502 6.766 ( 2.409 0.446 0.000) 2.450 7.421 ( -12.889 -13.508 0.000) 18.671 7.652 ( -10.934 -8.745 0.000) 14.001 8.546 ( 0.882 6.117 0.000) 6.180 8.577 ( 1.645 8.421 0.000) 8.580======================= Grid point 30 (16/112) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 296Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.616 ( 12.550 7.541 0.000) 14.642 1.650 ( -1.556 0.499 0.000) 1.634 1.689 ( 11.540 7.108 0.000) 13.553 1.920 ( 1.218 1.512 0.000) 1.942 2.101 ( 0.229 8.569 0.000) 8.572 2.385 ( 6.828 3.919 0.000) 7.873 2.784 ( 4.735 -3.774 0.000) 6.055 2.972 ( 4.305 7.442 0.000) 8.597 3.288 ( -7.593 -3.785 0.000) 8.484 3.626 ( -9.140 12.978 0.000) 15.874 4.678 ( 14.651 -4.247 0.000) 15.254 4.687 ( 8.888 2.763 0.000) 9.307 6.427 ( 5.339 -14.475 0.000) 15.428 6.830 ( 4.062 -0.715 0.000) 4.125 7.165 ( -12.803 -15.265 0.000) 19.923 7.435 ( -10.798 -7.641 0.000) 13.228 8.553 ( -0.057 9.478 0.000) 9.478 8.586 ( -0.509 10.926 0.000) 10.938======================= Grid point 31 (17/112) =======================q-point: ( 0.42 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 0.693 2.540 0.000) 2.633 1.725 ( -0.923 5.422 0.000) 5.499 1.884 ( 7.779 5.866 0.000) 9.743 1.995 ( 3.628 3.098 0.000) 4.770 2.152 ( 6.902 6.407 0.000) 9.417 2.440 ( -1.395 1.558 0.000) 2.092 2.876 ( 4.405 -3.382 0.000) 5.554 3.045 ( -0.039 4.322 0.000) 4.322 3.166 ( -1.042 1.639 0.000) 1.942 3.441 ( -9.277 11.334 0.000) 14.647 4.860 ( 7.628 -0.170 0.000) 7.630 4.899 ( 7.213 -4.144 0.000) 8.318 6.553 ( 7.334 -16.599 0.000) 18.147 6.924 ( -11.419 -16.635 0.000) 20.177 6.928 ( 5.857 -2.276 0.000) 6.283 7.232 ( -9.520 -5.976 0.000) 11.240 8.549 ( -0.188 11.889 0.000) 11.890 8.568 ( -1.084 12.571 0.000) 12.618======================= Grid point 32 (18/112) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( -2.783 4.328 0.000) 5.145 1.675 ( 2.783 4.328 0.000) 5.145 1.992 ( -3.058 5.066 0.000) 5.917 1.992 ( 3.058 5.066 0.000) 5.917 2.334 ( -8.714 2.343 0.000) 9.024 2.334 ( 8.714 2.343 0.000) 9.024 2.964 ( -4.770 -1.995 0.000) 5.171 2.964 ( 4.770 -1.995 0.000) 5.171 3.268 ( -7.946 9.269 0.000) 12.209 3.268 ( 7.946 9.269 0.000) 12.209 4.956 ( -1.375 -2.795 0.000) 3.115 4.956 ( 1.375 -2.795 0.000) 3.115 6.718 ( -9.344 -17.230 0.000) 19.600 6.718 ( 9.344 -17.230 0.000) 19.600 7.062 ( -7.710 -4.086 0.000) 8.726 7.062 ( 7.710 -4.086 0.000) 8.726 8.551 ( -0.489 12.986 0.000) 12.995 8.551 ( 0.489 12.986 0.000) 12.995======================= Grid point 42 (19/112) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 12.700 12.700 0.000) 17.960 1.635 ( 10.678 10.678 0.000) 15.102 1.676 ( -1.019 -1.019 0.000) 1.441 1.930 ( 1.077 1.077 0.000) 1.523 2.223 ( 4.740 4.740 0.000) 6.704 2.350 ( 7.846 7.846 0.000) 11.096 2.671 ( -0.027 -0.027 0.000) 0.039 3.007 ( 4.858 4.858 0.000) 6.870 3.325 ( -5.134 -5.134 0.000) 7.260 3.957 ( -0.602 -0.602 0.000) 0.852 4.377 ( 9.270 9.270 0.000) 13.110 4.633 ( 5.628 5.628 0.000) 7.959 6.207 ( -4.058 -4.058 0.000) 5.738 6.782 ( 1.305 1.305 0.000) 1.845 7.137 ( -14.815 -14.815 0.000) 20.951 7.470 ( -9.504 -9.504 0.000) 13.440 8.650 ( 4.354 4.354 0.000) 6.158 8.707 ( 4.713 4.713 0.000) 6.665======================= Grid point 43 (20/112) =======================q-point: ( 0.33 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.671 ( 0.736 1.789 0.000) 1.935 1.786 ( 9.283 9.090 0.000) 12.992 1.840 ( 9.662 7.806 0.000) 12.422 1.957 ( 2.563 2.345 0.000) 3.474 2.269 ( 0.569 7.831 0.000) 7.852 2.466 ( 3.322 3.757 0.000) 5.015 2.714 ( 4.061 -3.010 0.000) 5.055 3.100 ( 4.260 5.358 0.000) 6.845 3.215 ( -5.181 -3.462 0.000) 6.232 3.833 ( -9.422 6.206 0.000) 11.282 4.625 ( 12.883 0.130 0.000) 12.884 4.755 ( 6.382 4.005 0.000) 7.535 6.183 ( 1.314 -9.697 0.000) 9.786 6.821 ( 2.606 -0.139 0.000) 2.610 6.848 ( -14.101 -16.100 0.000) 21.402 7.285 ( -8.978 -7.544 0.000) 11.727 8.718 ( 2.633 7.150 0.000) 7.619 8.769 ( 1.775 7.448 0.000) 7.656======================= Grid point 44 (21/112) =======================q-point: ( 0.42 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 2.918 4.393 0.000) 5.274 1.843 ( -1.890 6.039 0.000) 6.328 2.004 ( 6.694 5.986 0.000) 8.980 2.066 ( 5.547 4.257 0.000) 6.992 2.290 ( 2.897 7.135 0.000) 7.701 2.476 ( -2.146 1.869 0.000) 2.846 2.810 ( 5.338 -3.117 0.000) 6.181 3.054 ( -6.654 -1.044 0.000) 6.736 3.257 ( 7.398 4.970 0.000) 8.913 3.630 ( -10.573 6.690 0.000) 12.512 4.833 ( 7.521 -1.845 0.000) 7.743 4.869 ( 4.539 1.177 0.000) 4.690 6.249 ( 5.172 -13.522 0.000) 14.477 6.589 ( -11.880 -16.436 0.000) 20.281 6.887 ( 4.171 -1.817 0.000) 4.550 7.120 ( -7.595 -5.532 0.000) 9.396 8.758 ( 1.449 9.084 0.000) 9.199 8.786 ( 0.097 9.278 0.000) 9.279======================= Grid point 45 (22/112) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( -3.917 5.844 0.000) 7.035 1.778 ( 3.917 5.844 0.000) 7.035 2.095 ( -2.162 5.098 0.000) 5.537 2.095 ( 2.162 5.098 0.000) 5.537 2.392 ( -5.867 3.289 0.000) 6.727 2.392 ( 5.867 3.289 0.000) 6.727 2.924 ( -6.204 -1.791 0.000) 6.457 2.924 ( 6.204 -1.791 0.000) 6.457 3.428 ( -9.627 6.051 0.000) 11.371 3.428 ( 9.627 6.051 0.000) 11.371 4.913 ( -0.606 -1.172 0.000) 1.319 4.913 ( 0.606 -1.172 0.000) 1.319 6.385 ( -8.637 -15.651 0.000) 17.876 6.385 ( 8.637 -15.651 0.000) 17.876 6.987 ( -5.880 -3.619 0.000) 6.904 6.987 ( 5.880 -3.619 0.000) 6.904 8.779 ( -0.731 9.858 0.000) 9.885 8.779 ( 0.731 9.858 0.000) 9.885======================= Grid point 56 (23/112) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( 3.572 3.572 0.000) 5.051 1.927 ( 3.604 3.604 0.000) 5.096 1.989 ( 7.126 7.126 0.000) 10.078 2.036 ( 6.483 6.483 0.000) 9.168 2.386 ( 3.459 3.459 0.000) 4.892 2.515 ( 0.965 0.965 0.000) 1.365 2.689 ( 1.195 1.195 0.000) 1.691 3.139 ( -3.729 -3.729 0.000) 5.273 3.203 ( 4.826 4.826 0.000) 6.825 3.836 ( -5.177 -5.177 0.000) 7.321 4.703 ( 6.849 6.849 0.000) 9.686 4.838 ( 4.063 4.063 0.000) 5.746 6.051 ( -3.676 -3.676 0.000) 5.199 6.544 ( -14.365 -14.365 0.000) 20.315 6.827 ( 0.888 0.888 0.000) 1.256 7.140 ( -6.919 -6.919 0.000) 9.786 8.835 ( 4.700 4.700 0.000) 6.648 8.881 ( 3.991 3.991 0.000) 5.645======================= Grid point 57 (24/112) =======================q-point: ( 0.42 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.807 ( 4.618 5.463 0.000) 7.153 1.945 ( -1.089 3.971 0.000) 4.117 2.114 ( 5.230 4.947 0.000) 7.199 2.161 ( 4.433 4.864 0.000) 6.581 2.419 ( 1.028 5.487 0.000) 5.582 2.505 ( -1.793 0.898 0.000) 2.005 2.766 ( 6.003 -0.831 0.000) 6.061 3.040 ( -6.205 -0.516 0.000) 6.226 3.324 ( 7.362 2.050 0.000) 7.642 3.680 ( -9.466 -1.564 0.000) 9.594 4.840 ( 5.940 2.456 0.000) 6.427 4.904 ( 2.321 2.213 0.000) 3.207 6.033 ( 1.708 -8.133 0.000) 8.311 6.291 ( -11.023 -13.447 0.000) 17.387 6.858 ( 2.323 -1.006 0.000) 2.531 7.016 ( -5.614 -4.905 0.000) 7.455 8.906 ( 2.570 5.977 0.000) 6.506 8.933 ( 1.341 5.610 0.000) 5.768======================= Grid point 58 (25/112) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.894 ( -3.822 5.529 0.000) 6.721 1.894 ( 3.822 5.529 0.000) 6.721 2.185 ( -1.668 3.918 0.000) 4.259 2.185 ( 1.668 3.918 0.000) 4.259 2.457 ( -2.641 3.111 0.000) 4.081 2.457 ( 2.641 3.111 0.000) 4.081 2.902 ( -7.326 -0.202 0.000) 7.329 2.902 ( 7.326 -0.202 0.000) 7.329 3.491 ( -9.281 0.348 0.000) 9.287 3.491 ( 9.281 0.348 0.000) 9.287 4.915 ( -1.496 1.331 0.000) 2.002 4.915 ( 1.496 1.331 0.000) 2.002 6.115 ( -6.585 -11.382 0.000) 13.149 6.115 ( 6.585 -11.382 0.000) 13.149 6.921 ( -3.977 -2.948 0.000) 4.951 6.921 ( 3.977 -2.948 0.000) 4.951 8.939 ( -0.687 6.306 0.000) 6.344 8.939 ( 0.687 6.306 0.000) 6.344======================= Grid point 70 (26/112) =======================q-point: ( 0.42 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.912 ( 4.811 4.811 0.000) 6.804 1.996 ( 1.068 1.068 0.000) 1.511 2.197 ( 3.420 3.420 0.000) 4.837 2.236 ( 2.250 2.250 0.000) 3.182 2.492 ( 1.828 1.828 0.000) 2.585 2.512 ( -0.020 -0.020 0.000) 0.028 2.800 ( 4.389 4.389 0.000) 6.208 3.011 ( -3.076 -3.076 0.000) 4.350 3.367 ( 3.152 3.152 0.000) 4.457 3.593 ( -6.332 -6.332 0.000) 8.954 4.905 ( 3.345 3.345 0.000) 4.730 4.944 ( 1.477 1.477 0.000) 2.089 5.930 ( -2.274 -2.274 0.000) 3.216 6.067 ( -8.961 -8.961 0.000) 12.673 6.851 ( 0.342 0.342 0.000) 0.483 6.930 ( -3.643 -3.643 0.000) 5.152 8.996 ( 3.094 3.094 0.000) 4.376 9.011 ( 2.392 2.392 0.000) 3.383======================= Grid point 71 (27/112) =======================q-point: (-0.50 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( -2.231 3.318 0.000) 3.998 1.984 ( 2.231 3.318 0.000) 3.998 2.245 ( -1.200 1.989 0.000) 2.322 2.245 ( 1.200 1.989 0.000) 2.322 2.508 ( -0.331 1.939 0.000) 1.967 2.508 ( 0.331 1.939 0.000) 1.967 2.914 ( -6.174 1.128 0.000) 6.276 2.914 ( 6.174 1.128 0.000) 6.276 3.462 ( -6.235 -2.366 0.000) 6.669 3.462 ( 6.235 -2.366 0.000) 6.669 4.951 ( -0.995 1.780 0.000) 2.039 4.951 ( 0.995 1.780 0.000) 2.039 5.943 ( -3.527 -5.964 0.000) 6.929 5.943 ( 3.527 -5.964 0.000) 6.929 6.874 ( -2.004 -1.664 0.000) 2.605 6.874 ( 2.004 -1.664 0.000) 2.605 9.030 ( -0.403 3.019 0.000) 3.046 9.030 ( 0.403 3.019 0.000) 3.046======================= Grid point 90 (28/112) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000======================= Grid point 169 (29/112) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.307 ( 0.000 -0.000 15.474) 15.474 0.307 ( -0.000 -0.000 15.474) 15.474 0.310 ( 0.000 0.000 15.593) 15.593 1.710 ( -0.000 -0.000 -4.910) 4.910 1.710 ( 0.000 0.000 -4.910) 4.910 2.113 ( -0.000 0.000 -6.083) 6.083 2.686 ( -0.000 0.000 1.896) 1.896 2.686 ( 0.000 0.000 1.896) 1.896 3.302 ( 0.000 0.000 1.786) 1.786 3.607 ( 0.000 0.000 -0.404) 0.404 3.607 ( -0.000 -0.000 -0.404) 0.404 4.739 ( -0.000 0.000 0.902) 0.902 6.518 ( 0.000 0.000 0.095) 0.095 6.518 ( -0.000 0.000 0.095) 0.095 6.682 ( 0.000 0.000 -0.049) 0.049 8.123 ( -0.000 -0.000 -0.029) 0.029 8.123 ( 0.000 0.000 -0.029) 0.029 10.530 ( -0.000 0.000 0.034) 0.034======================= Grid point 170 (30/112) =======================q-point: ( 0.08 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.314 ( 12.356 0.000 1.644) 12.465 0.526 ( 17.261 0.000 8.971) 19.453 0.801 ( 29.064 0.000 7.521) 30.021 1.724 ( 1.404 0.000 -4.698) 4.904 1.788 ( 5.396 0.000 -3.489) 6.426 2.087 ( -1.956 0.000 -3.238) 3.783 2.690 ( 0.434 0.000 1.762) 1.815 2.751 ( 2.438 0.000 -0.113) 2.441 3.180 ( -1.420 0.000 -0.879) 1.670 3.585 ( -2.281 0.000 -0.377) 2.312 3.801 ( 14.161 0.000 4.021) 14.721 4.649 ( -5.813 0.000 -1.091) 5.915 6.544 ( 2.640 0.000 0.085) 2.641 6.686 ( 0.532 0.000 -0.084) 0.539 7.270 ( 41.523 0.000 -29.674) 51.036 8.097 ( -2.655 0.000 -0.031) 2.655 8.110 ( -1.366 0.000 -0.019) 1.366 9.671 ( -51.513 0.000 37.492) 63.713======================= Grid point 171 (31/112) =======================q-point: ( 0.17 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( 18.413 0.000 -6.052) 19.382 0.890 ( 18.591 0.000 5.128) 19.285 1.337 ( 22.523 0.000 -0.448) 22.527 1.763 ( 2.466 0.000 -4.099) 4.784 1.883 ( 4.946 0.000 -0.306) 4.956 2.068 ( 0.044 0.000 4.346) 4.346 2.703 ( 0.852 0.000 1.391) 1.631 2.758 ( -0.111 0.000 0.947) 0.954 3.261 ( 6.874 0.000 -8.794) 11.162 3.518 ( -4.437 0.000 -0.300) 4.447 4.134 ( 18.911 0.000 6.636) 20.042 4.538 ( -4.762 0.000 -0.467) 4.785 6.622 ( 5.188 0.000 0.060) 5.189 6.704 ( 1.324 0.000 0.076) 1.326 7.790 ( 11.315 0.000 -14.243) 18.191 8.019 ( -5.167 0.000 -0.036) 5.167 8.082 ( 0.073 0.000 -3.180) 3.181 8.886 ( -29.292 0.000 22.953) 37.214======================= Grid point 172 (32/112) =======================q-point: ( 0.25 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 19.413 0.000 -8.059) 21.019 1.242 ( 16.743 0.000 3.338) 17.073 1.594 ( 4.400 0.000 -6.604) 7.936 1.817 ( 2.870 0.000 -3.204) 4.302 2.033 ( -0.076 0.000 8.993) 8.994 2.093 ( 11.600 0.000 4.759) 12.538 2.725 ( 1.453 0.000 0.877) 1.697 2.789 ( 3.385 0.000 -0.847) 3.489 3.364 ( 2.053 0.000 -9.369) 9.591 3.411 ( -6.315 0.000 -0.189) 6.317 4.485 ( 7.619 0.000 1.566) 7.779 4.534 ( 13.643 0.000 6.398) 15.069 6.741 ( 2.524 0.000 0.047) 2.524 6.748 ( 7.489 0.000 0.026) 7.489 7.756 ( -10.380 0.000 2.558) 10.691 7.894 ( -7.390 0.000 -0.043) 7.390 8.144 ( 3.446 0.000 -7.738) 8.470 8.460 ( -14.759 0.000 6.266) 16.034======================= Grid point 173 (33/112) =======================q-point: ( 0.33 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.366 ( 14.622 0.000 -7.941) 16.639 1.541 ( 13.214 0.000 2.118) 13.383 1.651 ( 4.218 0.000 -1.725) 4.557 1.870 ( 2.288 0.000 -2.135) 3.129 1.952 ( -4.909 0.000 6.872) 8.445 2.340 ( 9.149 0.000 2.602) 9.512 2.765 ( 2.711 0.000 0.381) 2.738 2.878 ( 5.144 0.000 -1.453) 5.346 3.271 ( -7.676 0.000 -0.073) 7.676 3.323 ( -5.495 0.000 -5.218) 7.578 4.640 ( 11.066 0.000 0.480) 11.077 4.852 ( 13.781 0.000 5.877) 14.982 6.806 ( 4.113 0.000 -0.302) 4.124 6.915 ( 9.321 0.000 -0.006) 9.321 7.503 ( -13.647 0.000 2.224) 13.827 7.729 ( -9.172 0.000 -0.049) 9.172 8.170 ( -0.616 0.000 -3.980) 4.027 8.254 ( -7.206 0.000 0.031) 7.206======================= Grid point 174 (34/112) =======================q-point: ( 0.42 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( 4.902 0.000 -1.659) 5.175 1.726 ( -2.212 0.000 6.762) 7.115 1.756 ( 8.363 0.000 1.018) 8.425 1.899 ( 0.313 0.000 -1.040) 1.086 1.973 ( 11.015 0.000 -4.620) 11.945 2.404 ( -3.032 0.000 -2.263) 3.784 2.839 ( 4.913 0.000 0.091) 4.913 2.982 ( 5.239 0.000 -0.309) 5.248 3.113 ( -8.122 0.000 0.008) 8.122 3.195 ( -6.427 0.000 -0.396) 6.439 4.878 ( 11.469 0.000 0.374) 11.475 5.043 ( 5.121 0.000 3.715) 6.326 6.907 ( 6.109 0.000 -0.834) 6.165 7.112 ( 10.474 0.000 -0.031) 10.474 7.250 ( -11.516 0.000 -0.100) 11.517 7.535 ( -10.362 0.000 -0.051) 10.362 8.138 ( -1.988 0.000 -1.252) 2.350 8.153 ( -3.188 0.000 -1.283) 3.437======================= Grid point 175 (35/112) =======================q-point: (-0.50 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.634 ( -5.086 0.000 4.194) 6.592 1.634 ( 5.086 0.000 4.194) 6.592 1.871 ( -3.372 0.000 -0.020) 3.372 1.871 ( 3.372 0.000 -0.020) 3.372 2.238 ( -12.585 0.000 -5.702) 13.817 2.238 ( 12.585 0.000 -5.702) 13.817 2.960 ( -7.159 0.000 0.029) 7.159 2.960 ( 7.159 0.000 0.029) 7.159 3.083 ( -5.118 0.000 1.107) 5.236 3.083 ( 5.118 0.000 1.107) 5.236 5.046 ( -4.706 0.000 1.583) 4.966 5.046 ( 4.706 0.000 1.583) 4.966 7.051 ( -8.612 0.000 -1.028) 8.673 7.051 ( 8.612 0.000 -1.028) 8.673 7.324 ( -10.824 0.000 -0.046) 10.824 7.324 ( 10.824 0.000 -0.046) 10.824 8.118 ( -0.352 0.000 -0.872) 0.940 8.118 ( 0.352 0.000 -0.872) 0.940======================= Grid point 183 (36/112) =======================q-point: ( 0.08 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( 11.109 11.109 -2.759) 15.951 0.676 ( 13.252 13.252 7.349) 20.130 1.034 ( 19.795 19.795 4.149) 28.300 1.787 ( 3.681 3.681 -5.004) 7.220 1.797 ( 2.651 2.651 -1.820) 4.167 2.063 ( -1.833 -1.833 -0.994) 2.776 2.728 ( 2.097 2.097 1.688) 3.412 2.748 ( -0.476 -0.476 0.618) 0.914 3.174 ( 2.020 2.020 -6.084) 6.721 3.719 ( 5.472 5.472 0.003) 7.739 3.797 ( 5.588 5.588 6.146) 10.011 4.604 ( -3.982 -3.982 -1.252) 5.769 6.471 ( -2.240 -2.240 -0.338) 3.186 6.700 ( 0.794 0.794 0.470) 1.218 7.616 ( 22.684 22.684 -25.246) 40.822 8.006 ( -5.907 -5.907 -0.093) 8.354 8.159 ( 1.824 1.824 -0.274) 2.594 9.299 ( -28.433 -28.433 33.718) 52.476======================= Grid point 184 (37/112) =======================q-point: ( 0.17 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.716 ( 17.059 8.279 -6.356) 19.999 0.982 ( 16.641 8.732 5.099) 19.472 1.431 ( 16.783 8.335 -2.896) 18.961 1.830 ( 2.902 6.167 -2.692) 7.328 1.901 ( 6.107 2.192 0.112) 6.489 2.045 ( 0.259 -1.920 4.564) 4.958 2.731 ( -0.357 -2.110 0.672) 2.243 2.760 ( 1.212 4.440 1.444) 4.823 3.267 ( 5.827 1.377 -10.161) 11.794 3.671 ( -4.966 13.722 1.555) 14.675 4.101 ( 18.896 -3.406 6.189) 20.174 4.521 ( -3.485 -1.422 -0.081) 3.765 6.487 ( 3.219 -9.207 -0.578) 9.770 6.722 ( 1.569 0.790 0.662) 1.877 7.851 ( -6.559 -4.748 -1.055) 8.165 7.924 ( 2.699 1.305 -5.860) 6.582 8.198 ( 3.411 7.688 -5.205) 9.891 8.790 ( -20.800 -8.035 16.995) 28.037======================= Grid point 185 (38/112) =======================q-point: ( 0.25 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( 18.470 6.185 -7.570) 20.898 1.307 ( 15.767 6.203 3.556) 17.312 1.611 ( 3.024 1.535 -6.291) 7.147 1.881 ( 2.245 5.852 -2.674) 6.815 2.030 ( -1.767 -0.342 7.686) 7.894 2.117 ( 13.491 3.030 4.261) 14.469 2.755 ( 2.888 -2.601 -0.941) 3.999 2.789 ( 1.959 5.394 1.020) 5.829 3.345 ( 0.948 -0.851 -8.930) 9.020 3.551 ( -7.096 12.070 0.904) 14.031 4.479 ( 17.189 -2.443 5.131) 18.104 4.512 ( 4.837 -0.201 2.147) 5.296 6.580 ( 5.809 -12.139 -0.668) 13.474 6.767 ( 3.189 0.223 0.605) 3.254 7.664 ( -11.197 -9.676 1.415) 14.866 7.831 ( -10.180 -4.765 2.435) 11.501 8.280 ( 3.220 10.711 -6.608) 12.990 8.499 ( -9.355 3.747 3.609) 10.704======================= Grid point 186 (39/112) =======================q-point: ( 0.33 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( 13.495 4.264 -7.141) 15.852 1.590 ( 12.255 4.555 2.115) 13.244 1.664 ( 4.879 1.407 -0.830) 5.145 1.926 ( 2.223 4.899 -1.552) 5.599 1.956 ( -4.625 0.836 5.498) 7.233 2.348 ( 7.957 1.015 1.660) 8.192 2.828 ( 4.035 3.241 -0.258) 5.182 2.848 ( 4.101 0.069 -0.472) 4.128 3.297 ( -5.085 -1.575 -4.619) 7.048 3.393 ( -8.697 10.247 0.283) 13.443 4.652 ( 10.482 1.255 0.515) 10.570 4.813 ( 13.875 -3.753 5.250) 15.303 6.705 ( 6.620 -11.998 -0.623) 13.718 6.854 ( 5.770 -2.143 0.229) 6.159 7.423 ( -12.556 -8.795 1.463) 15.399 7.605 ( -11.625 -8.849 0.515) 14.619 8.307 ( -0.167 11.357 -3.516) 11.890 8.370 ( -4.601 9.570 -0.113) 10.619======================= Grid point 187 (40/112) =======================q-point: ( 0.42 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.565 ( 4.475 2.434 -1.043) 5.200 1.737 ( -0.976 1.559 5.754) 6.041 1.802 ( 6.920 4.127 2.191) 8.349 1.925 ( 1.260 2.180 -1.389) 2.875 2.007 ( 9.680 3.747 -4.196) 11.196 2.401 ( -2.784 -0.036 -2.516) 3.753 2.910 ( 4.294 6.201 -0.158) 7.544 2.940 ( 4.706 -2.717 0.025) 5.434 3.179 ( -5.906 -1.293 -0.252) 6.051 3.225 ( -7.776 9.428 -0.106) 12.221 4.872 ( 10.478 -0.444 0.458) 10.497 5.009 ( 5.491 -3.319 3.351) 7.239 6.839 ( 7.085 -9.400 -0.611) 11.787 6.995 ( 8.312 -6.690 -0.218) 10.672 7.187 ( -10.974 -7.617 0.178) 13.359 7.382 ( -10.901 -10.699 -0.429) 15.280 8.290 ( -1.183 12.356 -1.575) 12.512 8.301 ( -2.393 12.190 -0.636) 12.439======================= Grid point 188 (41/112) =======================q-point: (-0.50 0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( -4.904 2.053 4.210) 6.782 1.654 ( 4.904 2.053 4.210) 6.782 1.906 ( -3.120 3.372 0.062) 4.595 1.906 ( 3.120 3.372 0.062) 4.595 2.250 ( -11.550 1.292 -5.287) 12.768 2.250 ( 11.550 1.292 -5.287) 12.768 2.987 ( -1.910 0.895 0.255) 2.125 2.987 ( 1.910 0.895 0.255) 2.125 3.116 ( -1.707 4.733 0.613) 5.069 3.116 ( 1.707 4.733 0.613) 5.069 5.023 ( -3.948 -2.206 1.499) 4.764 5.023 ( 3.948 -2.206 1.499) 4.764 6.993 ( -8.683 -7.703 -0.540) 11.620 6.993 ( 8.683 -7.703 -0.540) 11.620 7.176 ( -9.841 -9.968 -0.450) 14.015 7.176 ( 9.841 -9.968 -0.450) 14.015 8.276 ( -0.150 12.940 -0.790) 12.965 8.276 ( 0.150 12.940 -0.790) 12.965======================= Grid point 197 (42/112) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( 14.108 14.108 -6.604) 21.017 1.204 ( 12.887 12.887 4.638) 18.806 1.586 ( 5.473 5.473 -6.770) 10.283 1.973 ( 5.314 5.314 -4.889) 8.966 1.986 ( 6.310 6.310 7.505) 11.660 2.019 ( 2.301 2.301 3.728) 4.948 2.689 ( -1.394 -1.394 0.081) 1.974 2.846 ( 3.778 3.778 1.303) 5.499 3.311 ( 2.254 2.254 -10.190) 10.677 3.991 ( 3.299 3.299 8.160) 9.400 4.013 ( 8.883 8.883 0.471) 12.571 4.502 ( 0.169 0.169 0.593) 0.640 6.354 ( -3.510 -3.510 -0.590) 4.999 6.739 ( 1.141 1.141 0.750) 1.779 7.662 ( -11.314 -11.314 -0.182) 16.002 7.899 ( -6.947 -6.947 4.359) 10.748 8.367 ( 8.206 8.206 -7.484) 13.809 8.648 ( -4.987 -4.987 5.785) 9.122======================= Grid point 198 (43/112) =======================q-point: ( 0.25 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 15.943 10.996 -6.455) 20.415 1.468 ( 13.343 9.556 3.748) 16.835 1.643 ( 1.429 1.476 -4.396) 4.852 1.985 ( -0.529 1.707 5.488) 5.771 2.059 ( 1.876 5.590 -2.297) 6.328 2.218 ( 11.072 6.732 2.840) 13.266 2.696 ( 2.341 -2.757 -0.909) 3.729 2.912 ( 3.110 6.104 1.121) 6.941 3.324 ( -1.497 -1.536 -7.268) 7.578 3.839 ( -9.286 15.357 3.410) 18.267 4.384 ( 18.625 -5.546 3.944) 19.830 4.551 ( 5.051 3.411 0.793) 6.146 6.345 ( 2.145 -10.153 -0.546) 10.392 6.772 ( 2.250 0.368 0.553) 2.346 7.422 ( -12.727 -13.839 0.018) 18.802 7.692 ( -12.430 -9.086 4.011) 15.911 8.491 ( 4.179 9.541 -4.488) 11.341 8.591 ( -1.477 5.066 0.365) 5.289======================= Grid point 199 (44/112) =======================q-point: ( 0.33 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( 9.626 6.844 -5.133) 12.878 1.686 ( 7.258 4.417 0.433) 8.507 1.731 ( 10.630 6.180 2.644) 12.577 1.959 ( -2.207 0.767 5.059) 5.573 2.074 ( 0.599 8.330 -2.739) 8.789 2.386 ( 5.204 2.777 -0.296) 5.906 2.775 ( 5.115 -3.414 -0.854) 6.208 2.979 ( 3.822 7.383 0.659) 8.339 3.252 ( -5.241 -2.693 -3.227) 6.718 3.642 ( -10.306 13.463 1.355) 17.009 4.689 ( 9.459 1.771 0.869) 9.663 4.718 ( 13.499 -4.465 3.190) 14.572 6.423 ( 5.443 -14.317 -0.405) 15.322 6.831 ( 3.809 -0.752 0.143) 3.885 7.167 ( -12.772 -15.575 0.221) 20.143 7.446 ( -11.975 -7.695 1.106) 14.277 8.539 ( 1.000 10.790 -1.894) 11.001 8.570 ( -0.904 9.987 -1.055) 10.083======================= Grid point 200 (45/112) =======================q-point: ( 0.42 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.631 ( 3.841 4.101 0.479) 5.640 1.796 ( -1.164 4.460 5.505) 7.180 1.903 ( 5.995 5.710 2.316) 8.597 1.975 ( 4.914 3.121 -2.006) 6.157 2.119 ( 5.610 7.020 -3.094) 9.504 2.412 ( -2.539 1.252 -3.003) 4.127 2.877 ( 4.857 -3.287 0.107) 5.866 3.036 ( -0.336 3.858 -0.800) 3.954 3.171 ( 0.070 2.150 0.515) 2.212 3.442 ( -9.678 11.509 0.066) 15.038 4.866 ( 7.850 -0.072 0.661) 7.878 4.924 ( 6.516 -4.788 2.349) 8.421 6.552 ( 7.471 -16.459 -0.161) 18.076 6.923 ( 1.580 -5.570 -0.259) 5.795 6.927 ( -7.434 -13.351 0.119) 15.281 7.228 ( -9.924 -5.800 -0.419) 11.502 8.544 ( -0.135 12.144 -0.657) 12.163 8.553 ( -0.739 12.466 -1.203) 12.546======================= Grid point 201 (46/112) =======================q-point: (-0.50 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.716 ( -4.777 4.230 4.107) 7.589 1.716 ( 4.777 4.230 4.107) 7.589 1.994 ( -2.437 5.151 0.230) 5.703 1.994 ( 2.437 5.151 0.230) 5.703 2.293 ( -9.004 2.997 -4.235) 10.392 2.293 ( 9.004 2.997 -4.235) 10.392 2.967 ( -4.480 -2.180 0.293) 4.991 2.967 ( 4.480 -2.180 0.293) 4.991 3.269 ( -7.614 9.177 0.054) 11.925 3.269 ( 7.614 9.177 0.054) 11.925 4.969 ( -1.896 -2.955 1.262) 3.731 4.969 ( 1.896 -2.955 1.262) 3.731 6.719 ( -9.447 -17.153 0.079) 19.582 6.719 ( 9.447 -17.153 0.079) 19.582 7.054 ( -7.642 -3.908 -0.693) 8.611 7.054 ( 7.642 -3.908 -0.693) 8.611 8.543 ( -0.201 13.004 -0.734) 13.026 8.543 ( 0.201 13.004 -0.734) 13.026======================= Grid point 211 (47/112) =======================q-point: ( 0.25 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( 11.819 11.819 -5.301) 17.535 1.669 ( 10.417 10.417 3.505) 15.143 1.677 ( 2.880 2.880 -1.064) 4.210 1.990 ( -0.202 -0.202 6.015) 6.022 2.182 ( 5.033 5.033 -4.065) 8.196 2.356 ( 6.405 6.405 0.257) 9.062 2.666 ( 0.232 0.232 -0.507) 0.604 3.019 ( 4.808 4.808 1.070) 6.884 3.277 ( -3.310 -3.310 -4.238) 6.314 4.017 ( -1.930 -1.930 5.354) 6.010 4.380 ( 9.141 9.141 0.209) 12.928 4.641 ( 5.637 5.637 0.766) 8.009 6.204 ( -3.949 -3.949 -0.298) 5.593 6.786 ( 1.180 1.180 0.347) 1.705 7.136 ( -14.787 -14.787 -0.144) 20.912 7.493 ( -10.478 -10.478 2.324) 15.000 8.639 ( 5.438 5.438 -1.541) 7.844 8.685 ( 4.179 4.179 -1.708) 6.152======================= Grid point 212 (48/112) =======================q-point: ( 0.33 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( 4.286 4.783 -1.460) 6.586 1.813 ( 10.046 8.836 0.240) 13.381 1.872 ( 9.869 7.419 2.992) 12.704 1.979 ( -0.884 1.114 3.802) 4.060 2.239 ( 1.125 7.755 -3.082) 8.420 2.445 ( 2.318 2.735 -2.312) 4.265 2.714 ( 4.265 -2.426 0.024) 4.906 3.106 ( 3.191 5.193 0.438) 6.111 3.200 ( -3.196 -2.381 -1.230) 4.171 3.858 ( -10.905 6.385 2.268) 12.839 4.634 ( 13.099 -1.006 0.911) 13.169 4.764 ( 6.425 4.074 0.825) 7.653 6.182 ( 1.400 -9.570 -0.114) 9.673 6.822 ( 2.466 -0.156 0.094) 2.473 6.848 ( -14.016 -16.129 -0.027) 21.368 7.292 ( -9.582 -7.730 0.737) 12.333 8.716 ( 2.721 7.322 -0.272) 7.816 8.748 ( 2.113 7.594 -1.964) 8.123======================= Grid point 213 (49/112) =======================q-point: ( 0.42 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( 4.293 5.029 1.748) 6.839 1.900 ( -2.872 5.272 5.327) 8.026 2.015 ( 6.079 5.651 0.427) 8.311 2.058 ( 6.665 5.124 -0.173) 8.409 2.265 ( 2.776 7.359 -2.521) 8.259 2.446 ( -2.202 1.897 -3.182) 4.309 2.812 ( 5.288 -3.130 0.121) 6.146 3.047 ( -6.247 -0.764 -0.624) 6.324 3.263 ( 7.087 4.918 0.614) 8.648 3.635 ( -11.147 6.862 0.432) 13.097 4.843 ( 7.477 -2.433 0.997) 7.926 4.878 ( 4.553 1.156 0.874) 4.778 6.249 ( 5.243 -13.450 0.039) 14.435 6.590 ( -11.833 -16.478 0.096) 20.287 6.886 ( 4.078 -1.664 -0.125) 4.406 7.120 ( -7.813 -5.308 -0.030) 9.446 8.755 ( 1.290 9.091 -0.298) 9.187 8.772 ( 0.464 9.364 -1.324) 9.469======================= Grid point 214 (50/112) =======================q-point: (-0.50 0.25 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( -4.906 5.503 3.613) 8.210 1.815 ( 4.906 5.503 3.613) 8.210 2.099 ( -1.853 5.296 0.502) 5.633 2.099 ( 1.853 5.296 0.502) 5.633 2.363 ( -5.715 3.925 -2.909) 7.518 2.363 ( 5.715 3.925 -2.909) 7.518 2.923 ( -6.024 -1.991 -0.109) 6.345 2.923 ( 6.024 -1.991 -0.109) 6.345 3.429 ( -9.503 6.150 0.082) 11.320 3.429 ( 9.503 6.150 0.082) 11.320 4.922 ( -0.584 -1.382 0.905) 1.752 4.922 ( 0.584 -1.382 0.905) 1.752 6.387 ( -8.654 -15.652 0.129) 17.886 6.387 ( 8.654 -15.652 0.129) 17.886 6.984 ( -5.884 -3.339 -0.220) 6.769 6.984 ( 5.884 -3.339 -0.220) 6.769 8.771 ( -0.448 9.862 -0.712) 9.898 8.771 ( 0.448 9.862 -0.712) 9.898======================= Grid point 225 (51/112) =======================q-point: ( 0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( 4.569 4.569 1.058) 6.548 1.988 ( 2.811 2.811 5.817) 7.046 2.014 ( 7.028 7.028 -2.317) 10.206 2.014 ( 6.928 6.928 2.577) 10.131 2.358 ( 3.718 3.718 -2.945) 6.027 2.481 ( 0.872 0.872 -3.432) 3.647 2.697 ( 1.166 1.166 0.675) 1.782 3.134 ( -3.300 -3.300 -0.479) 4.691 3.212 ( 4.746 4.746 0.868) 6.768 3.855 ( -5.875 -5.875 1.744) 8.490 4.701 ( 6.816 6.816 -0.168) 9.641 4.847 ( 4.078 4.078 0.932) 5.842 6.052 ( -3.620 -3.620 0.061) 5.120 6.544 ( -14.337 -14.337 -0.021) 20.276 6.828 ( 0.914 0.914 0.109) 1.298 7.145 ( -6.999 -6.999 0.474) 9.909 8.834 ( 4.638 4.638 -0.132) 6.560 8.864 ( 4.241 4.241 -1.613) 6.210======================= Grid point 226 (52/112) =======================q-point: ( 0.42 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.828 ( 5.049 5.537 2.108) 7.785 1.982 ( -1.749 2.945 3.349) 4.790 2.130 ( 4.854 5.448 1.510) 7.451 2.163 ( 5.101 5.231 0.676) 7.338 2.396 ( 1.321 5.551 -2.337) 6.166 2.479 ( -1.202 1.314 -2.663) 3.203 2.767 ( 5.628 -0.849 0.048) 5.692 3.038 ( -6.176 -0.263 -0.123) 6.183 3.331 ( 7.167 2.053 0.605) 7.480 3.687 ( -9.870 -1.596 0.597) 10.016 4.841 ( 6.156 2.199 0.104) 6.538 4.913 ( 2.202 2.140 0.833) 3.182 6.034 ( 1.716 -8.122 0.116) 8.302 6.291 ( -10.987 -13.464 0.044) 17.378 6.860 ( 2.375 -0.838 0.188) 2.526 7.020 ( -5.652 -4.715 0.374) 7.370 8.903 ( 2.405 5.913 -0.346) 6.393 8.921 ( 1.582 5.711 -1.152) 6.037======================= Grid point 227 (53/112) =======================q-point: (-0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.922 ( -4.171 5.007 2.666) 7.041 1.922 ( 4.171 5.007 2.666) 7.041 2.195 ( -1.411 4.260 1.087) 4.617 2.195 ( 1.411 4.260 1.087) 4.617 2.438 ( -2.610 3.369 -1.984) 4.701 2.438 ( 2.610 3.369 -1.984) 4.701 2.900 ( -7.355 -0.057 -0.195) 7.358 2.900 ( 7.355 -0.057 -0.195) 7.358 3.494 ( -9.221 0.451 0.304) 9.237 3.494 ( 9.221 0.451 0.304) 9.237 4.921 ( -1.701 1.150 0.516) 2.117 4.921 ( 1.701 1.150 0.516) 2.117 6.116 ( -6.564 -11.407 0.100) 13.161 6.116 ( 6.564 -11.407 0.100) 13.161 6.924 ( -4.028 -2.704 0.292) 4.860 6.924 ( 4.028 -2.704 0.292) 4.860 8.931 ( -0.469 6.300 -0.714) 6.358 8.931 ( 0.469 6.300 -0.714) 6.358======================= Grid point 239 (54/112) =======================q-point: ( 0.42 0.42 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( 4.694 4.694 1.932) 6.914 2.018 ( 0.624 0.624 2.017) 2.202 2.216 ( 3.331 3.331 1.991) 5.114 2.246 ( 2.597 2.597 1.152) 3.849 2.471 ( 1.958 1.958 -2.167) 3.516 2.494 ( 0.224 0.224 -1.857) 1.884 2.802 ( 4.533 4.533 0.164) 6.412 3.014 ( -2.883 -2.883 0.335) 4.091 3.372 ( 3.053 3.053 0.505) 4.347 3.598 ( -6.417 -6.417 0.449) 9.087 4.905 ( 3.428 3.428 -0.020) 4.848 4.951 ( 1.316 1.316 0.602) 1.955 5.931 ( -2.299 -2.299 0.097) 3.253 6.067 ( -8.961 -8.961 0.027) 12.673 6.856 ( 0.475 0.475 0.483) 0.828 6.937 ( -3.564 -3.564 0.635) 5.081 8.990 ( 2.987 2.987 -0.511) 4.256 9.001 ( 2.504 2.504 -0.952) 3.667======================= Grid point 240 (55/112) =======================q-point: (-0.50 0.42 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.002 ( -2.248 2.934 1.713) 4.073 2.002 ( 2.248 2.934 1.713) 4.073 2.260 ( -0.960 2.185 1.657) 2.905 2.260 ( 0.960 2.185 1.657) 2.905 2.491 ( -0.486 1.889 -1.838) 2.680 2.491 ( 0.486 1.889 -1.838) 2.680 2.919 ( -6.241 1.574 0.455) 6.453 2.919 ( 6.241 1.574 0.455) 6.453 3.466 ( -6.215 -2.401 0.373) 6.673 3.466 ( 6.215 -2.401 0.373) 6.673 4.954 ( -1.178 1.698 0.262) 2.083 4.954 ( 1.178 1.698 0.262) 2.083 5.943 ( -3.506 -5.990 0.047) 6.940 5.943 ( 3.506 -5.990 0.047) 6.941 6.881 ( -2.051 -1.526 0.662) 2.641 6.881 ( 2.051 -1.526 0.662) 2.641 9.023 ( -0.283 3.011 -0.730) 3.111 9.023 ( 0.283 3.011 -0.730) 3.111======================= Grid point 259 (56/112) =======================q-point: (-0.50 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 0.000 0.000 1.334) 1.334 2.032 ( 0.000 0.000 1.334) 1.334 2.282 ( 0.000 0.000 1.814) 1.814 2.282 ( 0.000 0.000 1.814) 1.814 2.510 ( 0.000 0.000 -1.911) 1.911 2.510 ( 0.000 0.000 -1.911) 1.911 2.940 ( 0.000 0.000 0.996) 0.996 2.940 ( 0.000 0.000 0.996) 0.996 3.435 ( 0.000 0.000 0.290) 0.290 3.435 ( 0.000 0.000 0.290) 0.290 4.973 ( 0.000 0.000 0.187) 0.187 4.973 ( 0.000 0.000 0.187) 0.187 5.883 ( 0.000 0.000 0.019) 0.019 5.883 ( 0.000 0.000 0.019) 0.019 6.866 ( 0.000 0.000 0.796) 0.796 6.866 ( 0.000 0.000 0.796) 0.796 9.052 ( 0.000 0.000 -0.739) 0.739 9.052 ( 0.000 0.000 -0.739) 0.739======================= Grid point 338 (57/112) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( 0.000 0.000 10.750) 10.750 0.563 ( 0.000 0.000 10.750) 10.750 0.566 ( 0.000 0.000 10.619) 10.619 1.600 ( -0.000 0.000 -5.789) 5.789 1.600 ( 0.000 0.000 -5.789) 5.789 1.981 ( 0.000 0.000 -6.672) 6.672 2.724 ( 0.000 0.000 1.734) 1.734 2.724 ( 0.000 0.000 1.734) 1.734 3.336 ( -0.000 0.000 1.528) 1.528 3.599 ( 0.000 0.000 -0.419) 0.419 3.599 ( 0.000 0.000 -0.419) 0.419 4.758 ( 0.000 0.000 0.899) 0.899 6.520 ( -0.000 0.000 0.095) 0.095 6.520 ( 0.000 0.000 0.095) 0.095 6.681 ( -0.000 0.000 -0.049) 0.049 8.122 ( -0.000 -0.000 -0.029) 0.029 8.122 ( -0.000 -0.000 -0.029) 0.029 10.531 ( 0.000 0.000 0.034) 0.034======================= Grid point 339 (58/112) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.430 ( -2.948 0.000 8.793) 9.274 0.706 ( 12.797 0.000 8.579) 15.407 0.903 ( 21.504 0.000 2.100) 21.606 1.618 ( 1.825 0.000 -5.598) 5.888 1.719 ( 9.726 0.000 -2.240) 9.981 2.000 ( 2.742 0.000 -5.328) 5.992 2.725 ( 0.178 0.000 1.619) 1.629 2.776 ( 4.157 0.000 1.935) 4.585 3.165 ( -9.213 0.000 -0.680) 9.238 3.577 ( -2.223 0.000 -0.391) 2.257 3.856 ( 18.544 0.000 1.890) 18.641 4.643 ( -7.769 0.000 0.192) 7.771 6.546 ( 2.620 0.000 0.085) 2.622 6.682 ( 0.902 0.000 -0.337) 0.963 6.979 ( 34.652 0.000 -6.552) 35.266 8.096 ( -2.659 0.000 -0.031) 2.659 8.110 ( -1.312 0.000 0.042) 1.313 10.053 ( -40.973 0.000 9.063) 41.963======================= Grid point 340 (59/112) =======================q-point: ( 0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 266Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( 11.986 0.000 -4.783) 12.905 1.004 ( 16.262 0.000 5.993) 17.331 1.286 ( 14.905 0.000 -4.153) 15.473 1.669 ( 3.249 0.000 -5.049) 6.004 1.927 ( 11.868 0.000 4.893) 12.837 2.108 ( 6.974 0.000 -0.891) 7.030 2.731 ( 0.395 0.000 1.296) 1.355 2.811 ( -1.824 0.000 4.922) 5.249 3.090 ( 2.399 0.000 -8.807) 9.128 3.512 ( -4.332 0.000 -0.310) 4.343 4.250 ( 20.481 0.000 4.905) 21.060 4.527 ( -3.352 0.000 -0.602) 3.405 6.623 ( 5.155 0.000 0.060) 5.156 6.704 ( 1.440 0.000 -0.085) 1.442 7.586 ( 23.491 0.000 -6.663) 24.418 8.018 ( -5.174 0.000 -0.036) 5.174 8.065 ( -3.467 0.000 -0.049) 3.467 9.199 ( -40.782 0.000 10.223) 42.044======================= Grid point 341 (60/112) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.839 ( 18.738 0.000 -8.745) 20.678 1.321 ( 15.284 0.000 4.354) 15.892 1.482 ( 6.384 0.000 -4.623) 7.882 1.742 ( 3.932 0.000 -4.198) 5.752 2.189 ( 12.270 0.000 5.613) 13.493 2.195 ( 0.969 0.000 6.039) 6.116 2.743 ( 0.913 0.000 0.836) 1.238 2.776 ( 0.371 0.000 -0.220) 0.431 3.179 ( 4.392 0.000 -8.845) 9.876 3.407 ( -6.186 0.000 -0.194) 6.189 4.507 ( 3.882 0.000 0.895) 3.984 4.658 ( 17.890 0.000 5.308) 18.661 6.741 ( 2.344 0.000 -0.093) 2.346 6.749 ( 7.452 0.000 0.026) 7.452 7.822 ( -4.177 0.000 4.212) 5.932 7.893 ( -7.397 0.000 -0.043) 7.397 8.016 ( 2.851 0.000 -5.879) 6.534 8.543 ( -23.986 0.000 2.538) 24.120======================= Grid point 342 (61/112) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 266Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 18.863 0.000 -6.517) 19.958 1.593 ( 11.929 0.000 3.055) 12.313 1.599 ( 6.532 0.000 -2.776) 7.098 1.818 ( 3.547 0.000 -3.064) 4.687 2.116 ( -7.131 0.000 9.190) 11.632 2.368 ( 3.754 0.000 -0.444) 3.781 2.773 ( 2.280 0.000 0.372) 2.310 2.845 ( 6.044 0.000 -1.613) 6.255 3.222 ( -0.168 0.000 -4.538) 4.541 3.270 ( -7.562 0.000 -0.074) 7.563 4.652 ( 10.636 0.000 0.633) 10.655 4.965 ( 12.149 0.000 5.060) 13.160 6.799 ( 3.623 0.000 -0.399) 3.645 6.915 ( 9.290 0.000 -0.006) 9.290 7.558 ( -16.916 0.000 3.191) 17.215 7.728 ( -9.177 0.000 -0.049) 9.177 8.091 ( 2.203 0.000 -3.936) 4.511 8.242 ( -8.599 0.000 -0.908) 8.647======================= Grid point 343 (62/112) =======================q-point: ( 0.42 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.541 ( 12.676 0.000 1.610) 12.777 1.772 ( 10.215 0.000 -3.820) 10.906 1.782 ( 7.018 0.000 1.612) 7.201 1.872 ( 1.639 0.000 -1.633) 2.314 1.963 ( -6.252 0.000 5.854) 8.565 2.324 ( -7.667 0.000 -5.960) 9.711 2.841 ( 4.751 0.000 0.090) 4.752 2.982 ( 6.984 0.000 0.292) 6.990 3.113 ( -8.071 0.000 0.008) 8.071 3.186 ( -3.131 0.000 -0.475) 3.166 4.888 ( 11.957 0.000 0.612) 11.972 5.117 ( 2.912 0.000 3.377) 4.459 6.889 ( 5.636 0.000 -0.862) 5.701 7.112 ( 10.453 0.000 -0.031) 10.453 7.250 ( -13.476 0.000 0.045) 13.476 7.534 ( -10.361 0.000 -0.051) 10.361 8.104 ( -0.329 0.000 -1.912) 1.940 8.133 ( -3.208 0.000 -0.755) 3.296======================= Grid point 344 (63/112) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( -8.550 0.000 6.875) 10.971 1.742 ( 8.550 0.000 6.875) 10.971 1.871 ( -2.060 0.000 -0.020) 2.060 1.871 ( 2.060 0.000 -0.020) 2.060 2.101 ( -13.695 0.000 -8.229) 15.977 2.101 ( 13.695 0.000 -8.229) 15.977 2.960 ( -7.150 0.000 0.029) 7.150 2.960 ( 7.150 0.000 0.029) 7.150 3.104 ( -5.188 0.000 0.899) 5.265 3.104 ( 5.188 0.000 0.899) 5.265 5.079 ( -6.413 0.000 1.578) 6.604 5.079 ( 6.413 0.000 1.578) 6.604 7.030 ( -8.876 0.000 -1.010) 8.933 7.030 ( 8.876 0.000 -1.010) 8.933 7.323 ( -10.814 0.000 -0.046) 10.814 7.323 ( 10.814 0.000 -0.046) 10.814 8.100 ( -0.382 0.000 -0.894) 0.972 8.100 ( 0.382 0.000 -0.894) 0.972======================= Grid point 352 (64/112) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( 2.285 2.285 2.800) 4.276 0.832 ( 11.185 11.185 7.812) 17.642 1.071 ( 14.385 14.385 -0.886) 20.363 1.675 ( 3.582 3.582 -5.970) 7.830 1.777 ( 6.744 6.744 1.020) 9.592 2.017 ( 2.243 2.243 -3.856) 4.993 2.761 ( 1.892 1.892 1.486) 3.060 2.787 ( 1.410 1.410 3.053) 3.647 3.076 ( -4.799 -4.799 -4.210) 7.987 3.719 ( 5.828 5.828 0.024) 8.242 3.887 ( 8.055 8.055 3.220) 11.838 4.590 ( -4.262 -4.262 -0.287) 6.034 6.462 ( -2.542 -2.542 -0.486) 3.628 6.711 ( 1.153 1.153 0.604) 1.739 7.327 ( 26.228 26.228 -7.891) 37.922 8.004 ( -5.964 -5.964 -0.093) 8.434 8.160 ( 1.614 1.614 0.157) 2.287 9.701 ( -31.084 -31.084 11.320) 45.393======================= Grid point 353 (65/112) =======================q-point: ( 0.17 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( 13.420 7.132 -6.123) 16.385 1.098 ( 14.829 8.711 6.171) 18.272 1.348 ( 11.388 5.617 -4.836) 13.588 1.738 ( 3.202 6.011 -5.524) 8.769 1.964 ( 11.403 3.918 5.293) 13.168 2.102 ( 5.674 -0.133 0.604) 5.707 2.769 ( -1.777 -1.391 3.329) 4.021 2.791 ( -0.167 2.591 1.873) 3.201 3.078 ( 4.564 0.404 -9.253) 10.326 3.689 ( -5.124 15.599 0.539) 16.428 4.211 ( 19.869 -3.955 4.678) 20.792 4.518 ( -2.211 -0.761 -0.265) 2.353 6.474 ( 3.065 -9.437 -0.698) 9.947 6.736 ( 1.615 1.160 0.749) 2.125 7.787 ( 16.632 15.130 -3.963) 22.831 7.869 ( -6.666 -8.989 -0.548) 11.204 8.160 ( -1.805 4.034 -0.369) 4.435 9.030 ( -32.489 -15.104 8.170) 36.748======================= Grid point 354 (66/112) =======================q-point: ( 0.25 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.913 ( 18.418 7.335 -8.030) 21.390 1.391 ( 14.330 6.669 4.739) 16.501 1.506 ( 5.687 2.379 -4.245) 7.485 1.804 ( 3.445 5.850 -4.588) 8.194 2.172 ( 1.708 -1.866 5.666) 6.205 2.209 ( 10.077 2.034 4.977) 11.421 2.738 ( 0.642 -3.123 -0.672) 3.258 2.809 ( 1.527 5.766 0.903) 6.033 3.177 ( 4.013 0.293 -7.641) 8.636 3.560 ( -7.671 13.819 0.204) 15.807 4.519 ( 4.553 1.335 0.948) 4.838 4.607 ( 17.630 -5.079 4.906) 18.991 6.565 ( 5.815 -12.311 -0.744) 13.635 6.780 ( 2.937 0.377 0.627) 3.026 7.685 ( -10.185 -11.962 0.692) 15.726 7.906 ( -9.694 -0.282 5.334) 11.068 8.157 ( 4.527 10.969 -6.367) 13.467 8.540 ( -15.444 0.711 0.981) 15.491======================= Grid point 355 (67/112) =======================q-point: ( 0.33 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 17.964 6.084 -5.513) 19.752 1.611 ( 6.566 1.701 -1.838) 7.028 1.655 ( 11.217 5.391 2.609) 12.716 1.871 ( 3.093 5.103 -3.398) 6.867 2.109 ( -6.252 -0.548 8.992) 10.965 2.356 ( 3.015 -0.721 -1.470) 3.431 2.812 ( 6.233 -2.124 -1.019) 6.663 2.848 ( 2.384 6.074 0.266) 6.530 3.212 ( -0.480 -0.809 -3.771) 3.887 3.394 ( -8.893 11.273 -0.042) 14.358 4.665 ( 10.141 1.333 0.666) 10.250 4.915 ( 12.387 -4.887 4.601) 14.089 6.691 ( 6.701 -11.971 -0.680) 13.735 6.859 ( 5.261 -2.159 0.241) 5.692 7.453 ( -13.231 -10.972 1.379) 17.244 7.623 ( -14.472 -7.382 1.242) 16.294 8.235 ( 2.215 12.040 -3.702) 12.790 8.362 ( -5.093 9.677 -0.549) 10.949======================= Grid point 356 (68/112) =======================q-point: ( 0.42 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.579 ( 11.287 3.620 2.381) 12.090 1.773 ( 8.766 1.576 -2.213) 9.177 1.847 ( 8.338 4.896 0.208) 9.671 1.913 ( -0.107 3.786 -0.943) 3.904 1.977 ( -4.200 1.728 4.999) 6.755 2.319 ( -6.540 -0.274 -5.999) 8.879 2.907 ( 3.884 5.691 -0.113) 6.891 2.944 ( 6.018 -2.532 0.318) 6.537 3.174 ( -2.885 -0.833 -0.228) 3.011 3.222 ( -7.905 9.391 -0.121) 12.275 4.884 ( 10.903 -0.307 0.666) 10.928 5.076 ( 3.544 -4.010 3.069) 6.169 6.826 ( 7.050 -8.751 -0.649) 11.257 6.991 ( 7.962 -7.154 -0.182) 10.706 7.192 ( -12.276 -7.199 0.229) 14.233 7.373 ( -11.209 -11.225 -0.405) 15.869 8.254 ( 0.203 12.547 -1.825) 12.680 8.291 ( -2.444 12.460 -0.472) 12.706======================= Grid point 357 (69/112) =======================q-point: (-0.50 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.759 ( -7.736 1.807 6.411) 10.209 1.759 ( 7.736 1.807 6.411) 10.209 1.910 ( -1.501 3.748 0.561) 4.076 1.910 ( 1.501 3.748 0.561) 4.076 2.121 ( -12.392 2.107 -7.874) 14.833 2.121 ( 12.392 2.107 -7.874) 14.833 2.991 ( -2.965 1.304 0.127) 3.242 2.991 ( 2.965 1.304 0.127) 3.242 3.128 ( -1.156 3.868 0.574) 4.077 3.128 ( 1.156 3.868 0.574) 4.077 5.054 ( -5.418 -2.378 1.495) 6.103 5.054 ( 5.418 -2.378 1.495) 6.103 6.982 ( -9.007 -6.578 -0.571) 11.168 6.982 ( 9.007 -6.578 -0.571) 11.168 7.167 ( -9.692 -10.850 -0.408) 14.554 7.167 ( 9.692 -10.850 -0.408) 14.554 8.260 ( -0.759 13.035 -0.805) 13.082 8.260 ( 0.759 13.035 -0.805) 13.082======================= Grid point 366 (70/112) =======================q-point: ( 0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.801 ( 14.031 14.031 -7.155) 21.093 1.313 ( 12.250 12.250 6.089) 18.363 1.469 ( 5.753 5.753 -4.922) 9.509 1.860 ( 5.459 5.459 -6.227) 9.918 2.081 ( 6.275 6.275 3.467) 9.527 2.128 ( 4.062 4.062 5.247) 7.780 2.702 ( -3.254 -3.254 1.362) 4.799 2.871 ( 3.619 3.619 1.111) 5.238 3.127 ( 3.905 3.905 -8.290) 9.961 4.023 ( 8.938 8.938 0.499) 12.649 4.126 ( 3.315 3.315 5.328) 7.096 4.513 ( 0.775 0.775 0.428) 1.176 6.341 ( -3.448 -3.448 -0.700) 4.926 6.756 ( 1.039 1.039 0.840) 1.692 7.658 ( -11.335 -11.335 -0.183) 16.031 8.001 ( -0.757 -0.757 6.003) 6.098 8.237 ( 6.863 6.863 -6.339) 11.592 8.725 ( -12.300 -12.300 2.415) 17.561======================= Grid point 367 (71/112) =======================q-point: ( 0.25 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 17.067 12.679 -6.338) 22.186 1.554 ( 9.105 7.691 2.628) 12.205 1.572 ( 7.612 5.493 -0.431) 9.397 1.946 ( 3.467 7.748 -5.373) 10.046 2.140 ( 0.608 -1.095 6.314) 6.437 2.270 ( 7.009 3.897 2.109) 8.292 2.676 ( 1.423 -2.602 -1.041) 3.143 2.933 ( 2.926 6.084 0.983) 6.822 3.192 ( 1.925 0.950 -5.656) 6.050 3.890 ( -10.680 17.918 1.774) 20.935 4.463 ( 18.553 -8.692 3.665) 20.813 4.567 ( 5.023 3.379 0.786) 6.105 6.333 ( 2.253 -9.860 -0.601) 10.132 6.784 ( 1.896 0.195 0.594) 1.996 7.421 ( -12.455 -14.242 -0.063) 18.920 7.786 ( -16.070 -10.646 5.155) 19.954 8.396 ( 6.771 11.661 -4.957) 14.367 8.589 ( -2.841 3.795 -0.322) 4.752======================= Grid point 368 (72/112) =======================q-point: ( 0.33 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 436Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( 15.227 9.984 -2.969) 18.449 1.662 ( 6.486 3.613 -2.241) 7.756 1.790 ( 10.268 7.692 3.851) 13.395 2.004 ( 2.398 7.893 -4.133) 9.227 2.100 ( -4.283 -0.205 8.492) 9.513 2.355 ( 1.414 0.659 -3.398) 3.739 2.760 ( 6.147 -2.684 -0.593) 6.734 2.990 ( 2.690 7.207 0.403) 7.703 3.194 ( -1.321 -0.829 -2.351) 2.821 3.664 ( -11.710 14.581 0.785) 18.718 4.707 ( 8.703 2.877 0.813) 9.202 4.784 ( 13.242 -7.658 3.126) 15.613 6.414 ( 5.668 -13.980 -0.429) 15.091 6.834 ( 3.290 -0.837 0.154) 3.398 7.171 ( -12.639 -16.100 0.160) 20.468 7.472 ( -14.662 -8.078 1.391) 16.797 8.487 ( 2.674 12.225 -2.859) 12.836 8.558 ( -0.977 9.474 -0.320) 9.529======================= Grid point 369 (73/112) =======================q-point: ( 0.42 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.671 ( 7.999 5.211 3.620) 10.210 1.844 ( 9.553 5.723 -2.069) 11.327 1.944 ( 2.399 3.826 0.153) 4.518 1.996 ( -1.061 4.863 6.280) 8.013 2.060 ( 2.472 6.675 -1.846) 7.353 2.325 ( -4.424 1.071 -6.084) 7.598 2.881 ( 5.546 -3.340 0.285) 6.480 3.019 ( -0.525 3.262 -0.826) 3.405 3.182 ( 1.529 2.925 0.527) 3.343 3.443 ( -10.281 11.812 -0.018) 15.659 4.881 ( 8.089 0.134 0.805) 8.130 4.971 ( 5.361 -6.037 2.189) 8.365 6.548 ( 7.754 -16.166 -0.171) 17.930 6.916 ( 4.930 -2.213 -0.335) 5.414 6.930 ( -11.350 -16.755 0.194) 20.238 7.220 ( -10.799 -5.450 -0.379) 12.102 8.517 ( 0.758 12.919 -1.565) 13.036 8.541 ( -0.787 12.016 -0.336) 12.047======================= Grid point 370 (74/112) =======================q-point: (-0.50 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 254Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.814 ( -6.841 3.639 5.506) 9.506 1.814 ( 6.841 3.639 5.506) 9.506 2.005 ( -2.502 5.434 1.214) 6.104 2.005 ( 2.502 5.434 1.214) 6.104 2.187 ( -8.814 4.531 -6.569) 11.891 2.187 ( 8.814 4.531 -6.569) 11.891 2.972 ( -3.684 -2.483 0.169) 4.446 2.972 ( 3.684 -2.483 0.169) 4.446 3.270 ( -6.902 8.982 0.079) 11.328 3.270 ( 6.902 8.982 0.079) 11.328 4.995 ( -2.734 -3.271 1.262) 4.446 4.995 ( 2.734 -3.271 1.262) 4.446 6.720 ( -9.658 -17.003 0.079) 19.555 6.720 ( 9.658 -17.003 0.079) 19.555 7.040 ( -7.511 -3.551 -0.687) 8.336 7.040 ( 7.511 -3.551 -0.687) 8.336 8.528 ( -0.540 13.043 -0.742) 13.076 8.528 ( 0.540 13.043 -0.742) 13.076======================= Grid point 380 (75/112) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 14.453 14.453 -3.972) 20.821 1.641 ( 4.369 4.369 -2.063) 6.514 1.757 ( 9.902 9.902 5.389) 15.005 2.083 ( 5.581 5.581 -5.852) 9.825 2.127 ( -0.464 -0.464 7.630) 7.658 2.344 ( 2.945 2.945 -1.935) 4.592 2.655 ( 0.980 0.980 -0.500) 1.474 3.040 ( 4.747 4.747 0.959) 6.782 3.200 ( -0.553 -0.553 -3.249) 3.342 4.117 ( -3.544 -3.544 4.356) 6.640 4.384 ( 8.874 8.874 0.216) 12.552 4.657 ( 5.653 5.653 0.781) 8.033 6.198 ( -3.710 -3.710 -0.319) 5.256 6.793 ( 0.913 0.913 0.364) 1.342 7.133 ( -14.730 -14.730 -0.144) 20.832 7.544 ( -12.695 -12.695 2.609) 18.141 8.587 ( 7.437 7.437 -3.164) 10.983 8.666 ( 3.573 3.573 -0.396) 5.068======================= Grid point 381 (76/112) =======================q-point: ( 0.33 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 8.944 8.236 1.123) 12.210 1.771 ( 10.003 8.108 -3.801) 13.426 1.943 ( 8.428 7.470 4.479) 12.120 2.104 ( -2.147 0.538 8.024) 8.324 2.162 ( 2.540 7.518 -4.722) 9.234 2.375 ( 0.382 1.132 -5.093) 5.231 2.715 ( 4.560 -1.573 0.095) 4.825 3.110 ( 0.232 4.400 -0.112) 4.408 3.183 ( 1.198 -0.048 -0.370) 1.255 3.901 ( -13.390 7.122 1.876) 15.282 4.654 ( 13.484 -3.364 1.001) 13.934 4.781 ( 6.487 4.240 0.820) 7.793 6.179 ( 1.577 -9.307 -0.118) 9.440 6.824 ( 2.199 -0.181 0.098) 2.209 6.848 ( -13.868 -16.186 -0.036) 21.314 7.308 ( -10.857 -8.177 0.809) 13.616 8.694 ( 3.652 8.555 -1.977) 9.510 8.723 ( 2.112 7.057 -0.334) 7.374======================= Grid point 382 (77/112) =======================q-point: ( 0.42 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.774 ( 6.090 5.225 3.451) 8.735 1.984 ( 7.797 5.317 -2.972) 9.894 2.009 ( -2.243 5.861 5.225) 8.166 2.107 ( 4.047 5.665 5.186) 8.681 2.204 ( 2.609 7.320 -3.532) 8.536 2.360 ( -2.066 2.295 -5.766) 6.540 2.814 ( 5.145 -3.254 0.083) 6.088 3.035 ( -5.640 -0.226 -0.560) 5.672 3.276 ( 6.545 4.829 0.600) 8.156 3.643 ( -12.167 7.254 0.343) 14.170 4.864 ( 7.367 -3.710 1.049) 8.315 4.896 ( 4.579 1.219 0.848) 4.814 6.250 ( 5.383 -13.305 0.036) 14.352 6.592 ( -11.736 -16.557 0.089) 20.295 6.883 ( 3.896 -1.356 -0.124) 4.127 7.119 ( -8.268 -4.875 -0.008) 9.598 8.742 ( 1.401 9.585 -1.235) 9.765 8.751 ( 0.785 9.067 -0.408) 9.110======================= Grid point 383 (78/112) =======================q-point: (-0.50 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.896 ( -6.143 4.372 4.187) 8.624 1.896 ( 6.143 4.372 4.187) 8.624 2.117 ( -3.198 5.820 1.546) 6.818 2.117 ( 3.198 5.820 1.546) 6.818 2.290 ( -4.852 5.479 -4.531) 8.608 2.290 ( 4.852 5.479 -4.531) 8.608 2.920 ( -5.677 -2.337 -0.163) 6.141 2.920 ( 5.677 -2.337 -0.163) 6.142 3.431 ( -9.211 6.330 0.086) 11.177 3.431 ( 9.211 6.330 0.086) 11.177 4.941 ( -0.494 -1.798 0.911) 2.076 4.941 ( 0.494 -1.798 0.911) 2.076 6.389 ( -8.687 -15.656 0.124) 17.905 6.389 ( 8.687 -15.656 0.124) 17.905 6.980 ( -5.899 -2.780 -0.212) 6.525 6.980 ( 5.899 -2.780 -0.212) 6.525 8.757 ( -0.206 9.873 -0.717) 9.901 8.757 ( 0.206 9.873 -0.717) 9.901======================= Grid point 394 (79/112) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 5.678 5.678 2.677) 8.465 1.955 ( 8.454 8.454 -3.540) 12.468 2.082 ( 6.436 6.436 4.372) 10.098 2.122 ( 1.701 1.701 7.842) 8.202 2.283 ( 4.313 4.313 -4.699) 7.700 2.393 ( 0.799 0.799 -5.732) 5.842 2.708 ( 1.077 1.077 0.409) 1.577 3.125 ( -2.567 -2.567 -0.351) 3.648 3.230 ( 4.606 4.606 0.826) 6.566 3.890 ( -7.146 -7.146 1.683) 10.245 4.698 ( 6.750 6.750 -0.170) 9.548 4.867 ( 4.102 4.102 0.926) 5.874 6.053 ( -3.508 -3.508 0.060) 4.962 6.543 ( -14.283 -14.283 -0.021) 20.199 6.831 ( 0.968 0.968 0.110) 1.373 7.155 ( -7.175 -7.175 0.492) 10.159 8.826 ( 4.891 4.891 -1.175) 7.017 8.836 ( 4.379 4.379 -0.597) 6.221======================= Grid point 395 (80/112) =======================q-point: ( 0.42 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.878 ( 5.459 5.272 2.864) 8.112 2.032 ( -0.592 1.646 0.963) 1.996 2.170 ( 3.845 7.299 3.355) 8.906 2.208 ( 4.155 4.477 3.989) 7.295 2.335 ( 2.008 5.675 -3.936) 7.192 2.409 ( 0.263 2.429 -4.636) 5.240 2.767 ( 5.010 -0.898 -0.032) 5.090 3.036 ( -6.156 0.252 -0.067) 6.161 3.343 ( 6.797 2.053 0.588) 7.124 3.699 ( -10.674 -1.606 0.588) 10.810 4.844 ( 6.592 1.668 0.115) 6.801 4.930 ( 1.972 1.995 0.830) 2.926 6.036 ( 1.728 -8.101 0.112) 8.284 6.292 ( -10.916 -13.496 0.042) 17.359 6.864 ( 2.483 -0.502 0.191) 2.541 7.027 ( -5.731 -4.345 0.381) 7.201 8.894 ( 2.183 5.904 -0.742) 6.338 8.898 ( 1.962 5.798 -0.768) 6.169======================= Grid point 396 (81/112) =======================q-point: (-0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 254Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.977 ( -4.279 3.720 2.657) 6.261 1.977 ( 4.279 3.720 2.657) 6.261 2.228 ( -1.560 5.086 2.314) 5.801 2.228 ( 1.560 5.086 2.314) 5.801 2.386 ( -2.447 3.948 -3.243) 5.665 2.386 ( 2.447 3.948 -3.243) 5.665 2.896 ( -7.465 0.274 -0.196) 7.472 2.896 ( 7.465 0.274 -0.196) 7.472 3.500 ( -9.099 0.656 0.296) 9.127 3.500 ( 9.099 0.656 0.296) 9.127 4.932 ( -2.103 0.785 0.524) 2.305 4.932 ( 2.103 0.785 0.524) 2.305 6.118 ( -6.523 -11.456 0.096) 13.183 6.118 ( 6.523 -11.456 0.096) 13.183 6.930 ( -4.130 -2.218 0.297) 4.697 6.930 ( 4.130 -2.218 0.297) 4.697 8.916 ( -0.094 6.288 -0.718) 6.329 8.916 ( 0.094 6.288 -0.718) 6.329======================= Grid point 408 (82/112) =======================q-point: ( 0.42 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.975 ( 4.217 4.217 2.248) 6.373 2.053 ( 0.269 0.269 1.222) 1.280 2.269 ( 3.082 3.082 3.442) 5.553 2.284 ( 2.754 2.754 2.845) 4.823 2.415 ( 2.281 2.281 -3.607) 4.839 2.445 ( 0.891 0.891 -3.168) 3.409 2.804 ( 4.883 4.883 0.088) 6.906 3.022 ( -2.485 -2.485 0.413) 3.539 3.383 ( 2.861 2.861 0.489) 4.076 3.607 ( -6.599 -6.599 0.464) 9.344 4.905 ( 3.594 3.594 -0.020) 5.083 4.963 ( 0.996 0.996 0.602) 1.532 5.933 ( -2.348 -2.348 0.093) 3.322 6.068 ( -8.961 -8.961 0.028) 12.673 6.866 ( 0.742 0.742 0.486) 1.157 6.950 ( -3.409 -3.409 0.636) 4.862 8.979 ( 2.800 2.800 -0.620) 4.008 8.982 ( 2.703 2.703 -0.851) 3.917======================= Grid point 409 (83/112) =======================q-point: (-0.50 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( -1.959 2.174 1.597) 3.334 2.037 ( 1.959 2.174 1.597) 3.334 2.305 ( -0.515 2.547 3.008) 3.975 2.305 ( 0.515 2.547 3.008) 3.975 2.442 ( -0.850 1.800 -3.154) 3.729 2.442 ( 0.850 1.800 -3.154) 3.729 2.929 ( -6.454 2.479 0.495) 6.931 2.929 ( 6.454 2.479 0.495) 6.931 3.474 ( -6.189 -2.472 0.368) 6.674 3.474 ( 6.189 -2.472 0.368) 6.674 4.959 ( -1.547 1.529 0.264) 2.191 4.959 ( 1.547 1.529 0.264) 2.191 5.944 ( -3.465 -6.041 0.046) 6.964 5.944 ( 3.465 -6.041 0.046) 6.964 6.895 ( -2.143 -1.252 0.664) 2.569 6.895 ( 2.143 -1.252 0.664) 2.569 9.007 ( -0.059 2.995 -0.734) 3.084 9.007 ( 0.059 2.995 -0.734) 3.084======================= Grid point 428 (84/112) =======================q-point: (-0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.059 ( 0.000 0.000 1.253) 1.253 2.059 ( 0.000 0.000 1.253) 1.253 2.329 ( 0.000 0.000 3.117) 3.117 2.329 ( 0.000 0.000 3.117) 3.117 2.460 ( 0.000 0.000 -3.211) 3.211 2.460 ( 0.000 0.000 -3.211) 3.211 2.961 ( 0.000 0.000 1.041) 1.041 2.961 ( 0.000 0.000 1.041) 1.041 3.441 ( 0.000 0.000 0.281) 0.281 3.441 ( 0.000 0.000 0.281) 0.281 4.977 ( 0.000 0.000 0.187) 0.187 4.977 ( 0.000 0.000 0.187) 0.187 5.884 ( 0.000 0.000 0.019) 0.019 5.884 ( 0.000 0.000 0.019) 0.019 6.882 ( 0.000 0.000 0.796) 0.796 6.882 ( 0.000 0.000 0.796) 0.796 9.037 ( 0.000 0.000 -0.743) 0.743 9.037 ( 0.000 0.000 -0.743) 0.743======================= Grid point 507 (85/112) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.673 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 0.000 0.000) 0.000 8.122 ( -0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 10.531 ( -0.000 0.000 0.000) 0.000======================= Grid point 509 (86/112) =======================q-point: ( 0.08 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( -9.532 0.000 0.000) 9.532 0.797 ( 11.370 0.000 0.000) 11.370 0.902 ( 18.216 0.000 0.000) 18.216 1.556 ( 2.011 0.000 0.000) 2.011 1.710 ( 14.684 0.000 0.000) 14.684 1.934 ( 3.060 0.000 0.000) 3.060 2.742 ( 0.062 0.000 0.000) 0.062 2.798 ( 5.358 0.000 0.000) 5.358 3.157 ( -12.055 0.000 0.000) 12.055 3.573 ( -2.193 0.000 0.000) 2.193 3.874 ( 20.165 0.000 0.000) 20.165 4.646 ( -8.520 0.000 0.000) 8.520 6.547 ( 2.610 0.000 0.000) 2.610 6.678 ( 1.249 0.000 0.000) 1.249 6.926 ( 31.514 0.000 0.000) 31.514 8.096 ( -2.661 0.000 0.000) 2.661 8.111 ( -1.242 0.000 0.000) 1.242 10.128 ( -36.709 0.000 0.000) 36.709======================= Grid point 511 (87/112) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.474 ( 5.955 0.000 0.000) 5.955 1.071 ( 15.259 0.000 0.000) 15.259 1.236 ( 13.603 0.000 0.000) 13.603 1.612 ( 3.592 0.000 0.000) 3.592 2.022 ( 15.329 0.000 -0.000) 15.329 2.054 ( 9.009 0.000 0.000) 9.009 2.744 ( 0.187 0.000 0.000) 0.187 2.933 ( 7.783 0.000 0.000) 7.783 2.935 ( -10.284 0.000 -0.000) 10.284 3.508 ( -4.278 0.000 0.000) 4.278 4.300 ( 21.975 0.000 0.000) 21.975 4.520 ( -3.601 0.000 0.000) 3.601 6.624 ( 5.139 0.000 0.000) 5.139 6.703 ( 1.508 0.000 0.000) 1.508 7.527 ( 25.518 0.000 0.000) 25.518 8.018 ( -5.178 0.000 0.000) 5.178 8.065 ( -3.751 0.000 0.000) 3.751 9.291 ( -43.086 0.000 0.000) 43.086======================= Grid point 513 (88/112) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.745 ( 18.821 0.000 0.000) 18.821 1.372 ( 14.612 0.000 0.000) 14.612 1.436 ( 7.571 0.000 0.000) 7.571 1.693 ( 4.407 0.000 0.000) 4.407 2.244 ( 8.454 0.000 -0.000) 8.454 2.259 ( 6.693 0.000 0.000) 6.693 2.752 ( 0.660 0.000 0.000) 0.660 2.779 ( -3.788 0.000 0.000) 3.788 3.083 ( 6.719 0.000 0.000) 6.719 3.405 ( -6.120 0.000 0.000) 6.120 4.516 ( 3.482 0.000 0.000) 3.482 4.710 ( 18.757 0.000 0.000) 18.757 6.740 ( 2.266 0.000 0.000) 2.266 6.749 ( 7.434 0.000 0.000) 7.434 7.893 ( -7.401 0.000 0.000) 7.401 7.896 ( 12.315 0.000 0.000) 12.315 7.928 ( -11.605 0.000 -0.000) 11.605 8.565 ( -27.559 0.000 0.000) 27.559======================= Grid point 515 (89/112) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( 21.563 0.000 0.000) 21.563 1.570 ( 6.533 0.000 0.000) 6.533 1.631 ( 11.266 0.000 -0.000) 11.266 1.780 ( 4.190 0.000 0.000) 4.190 2.239 ( -7.080 0.000 0.000) 7.080 2.333 ( -0.186 0.000 0.000) 0.186 2.776 ( 2.071 0.000 0.000) 2.071 2.829 ( 7.245 0.000 0.000) 7.245 3.176 ( 2.419 0.000 0.000) 2.419 3.269 ( -7.505 0.000 0.000) 7.505 4.659 ( 10.508 0.000 0.000) 10.508 5.016 ( 11.560 0.000 0.000) 11.560 6.795 ( 3.405 0.000 0.000) 3.405 6.915 ( 9.274 0.000 0.000) 9.274 7.595 ( -19.435 0.000 0.000) 19.435 7.728 ( -9.179 0.000 0.000) 9.179 8.047 ( 3.883 0.000 0.000) 3.883 8.231 ( -8.685 0.000 0.000) 8.685======================= Grid point 517 (90/112) =======================q-point: ( 0.42 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.573 ( 20.337 0.000 0.000) 20.337 1.706 ( 7.304 0.000 0.000) 7.304 1.805 ( 6.042 0.000 -0.000) 6.042 1.850 ( 2.605 0.000 0.000) 2.605 2.064 ( -9.336 0.000 0.000) 9.336 2.232 ( -9.718 0.000 -0.000) 9.718 2.842 ( 4.671 0.000 0.000) 4.671 2.986 ( 7.619 0.000 0.000) 7.619 3.114 ( -8.045 0.000 0.000) 8.045 3.181 ( -1.767 0.000 0.000) 1.767 4.895 ( 12.165 0.000 0.000) 12.165 5.151 ( 1.929 0.000 0.000) 1.929 6.880 ( 5.427 0.000 0.000) 5.427 7.111 ( 10.443 0.000 0.000) 10.443 7.251 ( -14.599 0.000 0.000) 14.599 7.534 ( -10.360 0.000 0.000) 10.360 8.083 ( 0.498 0.000 0.000) 0.498 8.125 ( -3.098 0.000 0.000) 3.098======================= Grid point 519 (91/112) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.846 ( -3.833 0.000 0.000) 3.833 1.846 ( 3.833 0.000 0.000) 3.833 1.870 ( -0.826 0.000 0.000) 0.826 1.870 ( 0.826 0.000 0.000) 0.826 1.982 ( -11.912 0.000 0.000) 11.912 1.982 ( 11.912 0.000 -0.000) 11.912 2.960 ( -7.145 0.000 0.000) 7.145 2.960 ( 7.145 0.000 0.000) 7.145 3.113 ( -5.017 0.000 0.000) 5.017 3.113 ( 5.017 0.000 0.000) 5.017 5.096 ( -7.174 0.000 0.000) 7.174 5.096 ( 7.174 0.000 0.000) 7.174 7.020 ( -9.022 0.000 0.000) 9.022 7.020 ( 9.022 0.000 0.000) 9.022 7.323 ( -10.809 0.000 0.000) 10.809 7.323 ( 10.809 0.000 0.000) 10.809 8.091 ( -0.705 0.000 0.000) 0.705 8.091 ( 0.705 0.000 0.000) 0.705======================= Grid point 535 (92/112) =======================q-point: ( 0.08 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.474 ( -3.788 -3.788 0.000) 5.358 0.917 ( 10.514 10.514 0.000) 14.869 1.045 ( 12.529 12.529 0.000) 17.719 1.608 ( 3.456 3.456 0.000) 4.888 1.811 ( 10.260 10.260 -0.000) 14.510 1.959 ( 2.890 2.890 0.000) 4.087 2.776 ( 1.781 1.781 0.000) 2.519 2.826 ( 4.160 4.160 0.000) 5.883 3.029 ( -9.329 -9.329 0.000) 13.193 3.720 ( 6.013 6.013 0.000) 8.504 3.917 ( 9.109 9.109 0.000) 12.882 4.588 ( -4.607 -4.607 0.000) 6.515 6.457 ( -2.705 -2.705 0.000) 3.826 6.718 ( 1.340 1.340 0.000) 1.896 7.259 ( 26.043 26.043 0.000) 36.830 8.003 ( -5.992 -5.992 0.000) 8.474 8.162 ( 1.690 1.690 0.000) 2.390 9.799 ( -30.188 -30.188 0.000) 42.692======================= Grid point 537 (93/112) =======================q-point: ( 0.17 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( 10.127 5.890 0.000) 11.716 1.168 ( 14.069 8.937 0.000) 16.668 1.295 ( 10.961 5.459 0.000) 12.245 1.674 ( 3.515 5.423 0.000) 6.463 2.061 ( 13.225 4.043 -0.000) 13.830 2.064 ( 7.638 1.324 0.000) 7.752 2.797 ( 0.877 4.547 0.000) 4.631 2.850 ( -8.324 -6.581 0.000) 10.611 2.955 ( 7.676 2.446 -0.000) 8.056 3.694 ( -5.169 16.204 0.000) 17.008 4.258 ( 20.698 -4.163 0.000) 21.112 4.514 ( -2.052 -0.417 0.000) 2.094 6.466 ( 3.006 -9.559 0.000) 10.021 6.744 ( 1.609 1.382 0.000) 2.121 7.749 ( 21.038 18.063 0.000) 27.729 7.866 ( -7.866 -9.739 0.000) 12.519 8.159 ( -2.696 3.462 0.000) 4.388 9.105 ( -35.620 -17.007 0.000) 39.472======================= Grid point 539 (94/112) =======================q-point: ( 0.25 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( 18.866 8.131 0.000) 20.543 1.448 ( 13.550 7.092 -0.000) 15.294 1.465 ( 6.971 2.843 0.000) 7.529 1.749 ( 3.983 5.311 0.000) 6.639 2.224 ( 7.117 -1.474 0.000) 7.269 2.266 ( 5.468 0.750 -0.000) 5.519 2.732 ( -1.970 -3.711 0.000) 4.201 2.818 ( 1.337 5.863 0.000) 6.014 3.097 ( 5.972 1.403 0.000) 6.134 3.562 ( -7.859 14.341 0.000) 16.353 4.529 ( 3.954 1.375 0.000) 4.186 4.656 ( 18.540 -5.469 0.000) 19.330 6.557 ( 5.829 -12.391 0.000) 13.694 6.787 ( 2.796 0.484 0.000) 2.838 7.691 ( -9.855 -12.702 0.000) 16.077 7.997 ( -15.292 -1.525 0.000) 15.368 8.060 ( 10.622 13.735 -0.000) 17.364 8.547 ( -17.693 -0.339 0.000) 17.697======================= Grid point 541 (95/112) =======================q-point: ( 0.33 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( 20.715 7.103 0.000) 21.899 1.587 ( 6.111 1.712 0.000) 6.346 1.695 ( 10.802 6.037 -0.000) 12.374 1.827 ( 3.663 4.544 0.000) 5.837 2.238 ( -6.577 0.041 0.000) 6.577 2.302 ( 0.224 -2.393 0.000) 2.404 2.802 ( 7.277 -2.246 0.000) 7.615 2.851 ( 2.022 6.559 0.000) 6.864 3.174 ( 1.696 -0.213 0.000) 1.710 3.393 ( -8.935 11.503 0.000) 14.565 4.672 ( 10.044 1.366 0.000) 10.137 4.962 ( 11.817 -5.346 0.000) 12.970 6.684 ( 6.747 -11.941 0.000) 13.715 6.862 ( 5.015 -2.160 0.000) 5.460 7.467 ( -13.148 -12.263 0.000) 17.979 7.639 ( -16.932 -6.740 0.000) 18.225 8.194 ( 3.708 12.481 0.000) 13.020 8.356 ( -5.020 9.904 0.000) 11.103======================= Grid point 543 (96/112) =======================q-point: ( 0.42 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 19.142 5.164 0.000) 19.826 1.714 ( 6.786 1.037 0.000) 6.865 1.864 ( 6.114 5.531 -0.000) 8.245 1.884 ( 1.764 3.279 0.000) 3.723 2.080 ( -8.223 1.703 0.000) 8.398 2.223 ( -8.231 -0.628 -0.000) 8.255 2.906 ( 3.826 5.720 0.000) 6.882 2.948 ( 6.339 -2.853 0.000) 6.951 3.172 ( -1.534 -0.578 0.000) 1.640 3.221 ( -7.993 9.379 0.000) 12.323 4.892 ( 11.084 -0.257 0.000) 11.087 5.107 ( 2.667 -4.321 0.000) 5.078 6.819 ( 7.039 -8.432 0.000) 10.984 6.989 ( 7.803 -7.379 0.000) 10.740 7.194 ( -13.017 -7.022 0.000) 14.790 7.369 ( -11.364 -11.483 0.000) 16.156 8.234 ( 0.977 12.680 0.000) 12.717 8.286 ( -2.480 12.582 0.000) 12.824======================= Grid point 545 (97/112) =======================q-point: (-0.50 0.08 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.841 ( -4.433 0.758 0.000) 4.497 1.841 ( 4.433 0.758 0.000) 4.497 1.941 ( -0.219 5.599 -0.000) 5.603 1.941 ( 0.219 5.599 0.000) 5.603 1.999 ( -10.705 1.754 0.000) 10.847 1.999 ( 10.705 1.754 -0.000) 10.847 2.992 ( -3.284 1.443 0.000) 3.587 2.992 ( 3.284 1.443 0.000) 3.587 3.134 ( -0.814 3.524 0.000) 3.616 3.134 ( 0.814 3.524 0.000) 3.616 5.070 ( -6.073 -2.464 0.000) 6.554 5.070 ( 6.073 -2.464 0.000) 6.554 6.976 ( -9.179 -6.038 0.000) 10.987 6.976 ( 9.179 -6.038 0.000) 10.987 7.163 ( -9.627 -11.272 0.000) 14.824 7.163 ( 9.627 -11.272 0.000) 14.824 8.251 ( -1.105 13.085 0.000) 13.132 8.251 ( 1.105 13.085 0.000) 13.132======================= Grid point 563 (98/112) =======================q-point: ( 0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.724 ( 14.038 14.038 0.000) 19.853 1.384 ( 12.177 12.177 0.000) 17.220 1.420 ( 6.416 6.416 0.000) 9.073 1.787 ( 5.303 5.303 0.000) 7.500 2.117 ( 4.116 4.116 -0.000) 5.821 2.178 ( 7.152 7.152 0.000) 10.115 2.724 ( -5.556 -5.556 0.000) 7.858 2.882 ( 3.551 3.551 0.000) 5.022 3.038 ( 5.499 5.499 0.000) 7.777 4.028 ( 8.961 8.961 0.000) 12.673 4.178 ( 3.378 3.378 0.000) 4.777 4.517 ( 1.122 1.122 0.000) 1.586 6.333 ( -3.400 -3.400 0.000) 4.808 6.765 ( 0.972 0.972 0.000) 1.375 7.656 ( -11.346 -11.346 0.000) 16.045 8.100 ( 15.616 15.616 0.000) 22.084 8.137 ( -7.697 -7.697 -0.000) 10.885 8.746 ( -15.063 -15.063 0.000) 21.303======================= Grid point 565 (99/112) =======================q-point: ( 0.25 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 18.105 13.809 0.000) 22.770 1.534 ( 5.202 4.113 0.000) 6.632 1.628 ( 12.036 10.188 -0.000) 15.769 1.878 ( 4.008 7.044 0.000) 8.105 2.209 ( 4.400 0.295 0.000) 4.410 2.288 ( 2.080 1.204 -0.000) 2.403 2.665 ( 0.800 -2.595 0.000) 2.716 2.943 ( 2.839 6.067 0.000) 6.698 3.135 ( 3.584 2.225 0.000) 4.219 3.906 ( -11.034 18.888 0.000) 21.875 4.501 ( 18.465 -9.806 0.000) 20.908 4.575 ( 5.078 3.413 0.000) 6.118 6.326 ( 2.324 -9.701 0.000) 9.975 6.790 ( 1.702 0.103 0.000) 1.705 7.421 ( -12.346 -14.367 0.000) 18.943 7.845 ( -18.899 -12.374 0.000) 22.590 8.340 ( 8.642 13.099 0.000) 15.693 8.586 ( -2.979 3.697 0.000) 4.748======================= Grid point 567 (100/112) =======================q-point: ( 0.33 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( 18.592 11.786 0.000) 22.013 1.636 ( 5.362 3.227 0.000) 6.258 1.846 ( 9.732 8.589 -0.000) 12.980 1.945 ( 2.629 7.000 0.000) 7.477 2.243 ( -5.235 0.425 0.000) 5.252 2.264 ( 0.596 -1.181 0.000) 1.323 2.754 ( 6.752 -2.349 0.000) 7.149 2.994 ( 2.026 7.045 0.000) 7.331 3.172 ( 0.497 0.109 0.000) 0.509 3.671 ( -12.194 15.109 0.000) 19.416 4.715 ( 8.645 3.036 0.000) 9.163 4.817 ( 12.862 -8.722 0.000) 15.540 6.410 ( 5.788 -13.800 0.000) 14.964 6.836 ( 3.026 -0.882 0.000) 3.152 7.173 ( -12.547 -16.315 0.000) 20.582 7.487 ( -16.209 -8.438 0.000) 18.274 8.456 ( 3.589 12.713 0.000) 13.210 8.555 ( -0.909 9.564 0.000) 9.607======================= Grid point 569 (101/112) =======================q-point: ( 0.42 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.751 ( 6.264 2.737 0.000) 6.836 1.767 ( 16.335 8.792 0.000) 18.551 1.966 ( -1.354 4.618 0.000) 4.812 2.001 ( 5.755 7.793 0.000) 9.687 2.135 ( -4.500 3.862 0.000) 5.930 2.220 ( -5.274 0.479 -0.000) 5.296 2.884 ( 5.800 -3.492 0.000) 6.770 3.011 ( -0.531 3.116 0.000) 3.161 3.188 ( 2.018 3.228 0.000) 3.806 3.442 ( -10.506 11.940 0.000) 15.904 4.890 ( 8.187 0.214 0.000) 8.190 4.994 ( 4.822 -6.615 0.000) 8.186 6.546 ( 7.901 -16.013 0.000) 17.857 6.913 ( 4.862 -2.004 0.000) 5.258 6.932 ( -11.554 -17.002 0.000) 20.557 7.216 ( -11.275 -5.278 0.000) 12.449 8.500 ( 1.326 13.060 0.000) 13.127 8.538 ( -0.906 12.050 0.000) 12.084======================= Grid point 571 (102/112) =======================q-point: (-0.50 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.878 ( -6.121 2.771 0.000) 6.719 1.878 ( 6.121 2.771 0.000) 6.719 2.051 ( -11.445 4.033 -0.000) 12.135 2.051 ( 11.445 4.033 0.000) 12.135 2.078 ( -2.248 7.393 0.000) 7.727 2.078 ( 2.248 7.393 -0.000) 7.727 2.974 ( -3.172 -2.611 0.000) 4.108 2.974 ( 3.172 -2.611 0.000) 4.108 3.271 ( -6.525 8.881 0.000) 11.020 3.271 ( 6.525 8.881 0.000) 11.020 5.008 ( -3.106 -3.427 0.000) 4.625 5.008 ( 3.106 -3.427 0.000) 4.625 6.721 ( -9.766 -16.931 0.000) 19.545 6.721 ( 9.766 -16.931 0.000) 19.545 7.033 ( -7.448 -3.371 0.000) 8.176 7.033 ( 7.448 -3.371 0.000) 8.176 8.520 ( -0.868 13.065 0.000) 13.094 8.520 ( 0.868 13.065 0.000) 13.094======================= Grid point 591 (103/112) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.351 ( 16.176 16.176 0.000) 22.877 1.619 ( 4.434 4.434 0.000) 6.271 1.830 ( 9.945 9.945 -0.000) 14.065 2.006 ( 5.545 5.545 0.000) 7.841 2.233 ( 1.719 1.719 -0.000) 2.431 2.295 ( -0.930 -0.930 0.000) 1.315 2.650 ( 1.480 1.480 0.000) 2.093 3.050 ( 4.732 4.732 0.000) 6.692 3.168 ( 0.633 0.633 0.000) 0.895 4.160 ( -4.084 -4.084 0.000) 5.775 4.386 ( 8.738 8.738 0.000) 12.357 4.666 ( 5.661 5.661 0.000) 8.006 6.194 ( -3.579 -3.579 0.000) 5.062 6.797 ( 0.771 0.771 0.000) 1.090 7.131 ( -14.702 -14.702 0.000) 20.791 7.572 ( -13.998 -13.998 0.000) 19.796 8.552 ( 8.256 8.256 0.000) 11.676 8.663 ( 3.657 3.657 0.000) 5.171======================= Grid point 593 (104/112) =======================q-point: ( 0.33 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( 15.511 13.124 0.000) 20.318 1.712 ( 5.049 4.378 0.000) 6.683 2.013 ( 8.372 7.900 -0.000) 11.511 2.087 ( 2.182 6.958 0.000) 7.292 2.252 ( -2.695 0.392 -0.000) 2.723 2.259 ( 0.505 0.577 0.000) 0.767 2.716 ( 4.651 -1.293 0.000) 4.827 3.107 ( -1.059 3.918 0.000) 4.059 3.181 ( 3.070 1.105 0.000) 3.263 3.919 ( -14.455 7.619 0.000) 16.341 4.665 ( 13.651 -4.575 0.000) 14.398 4.790 ( 6.507 4.337 0.000) 7.820 6.178 ( 1.668 -9.170 0.000) 9.321 6.825 ( 2.074 -0.186 0.000) 2.082 6.847 ( -13.807 -16.217 0.000) 21.298 7.317 ( -11.535 -8.442 0.000) 14.294 8.672 ( 4.158 8.947 0.000) 9.866 8.721 ( 2.115 7.049 0.000) 7.359======================= Grid point 595 (105/112) =======================q-point: ( 0.42 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.821 ( 5.936 4.225 0.000) 7.286 1.941 ( 10.705 7.337 0.000) 12.978 2.071 ( -2.877 6.909 0.000) 7.484 2.151 ( 5.206 6.913 0.000) 8.654 2.228 ( 0.268 5.217 0.000) 5.224 2.243 ( -2.234 1.767 -0.000) 2.848 2.815 ( 5.057 -3.354 0.000) 6.068 3.029 ( -5.423 0.036 0.000) 5.423 3.282 ( 6.307 4.793 0.000) 7.922 3.646 ( -12.623 7.470 0.000) 14.668 4.875 ( 7.304 -4.427 0.000) 8.541 4.905 ( 4.589 1.333 0.000) 4.778 6.250 ( 5.453 -13.232 0.000) 14.311 6.593 ( -11.688 -16.594 0.000) 20.297 6.882 ( 3.806 -1.201 0.000) 3.991 7.119 ( -8.504 -4.667 0.000) 9.701 8.728 ( 1.763 9.735 0.000) 9.893 8.748 ( 0.649 9.021 0.000) 9.045======================= Grid point 597 (106/112) =======================q-point: (-0.50 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.941 ( -5.857 3.375 0.000) 6.760 1.941 ( 5.857 3.375 0.000) 6.760 2.148 ( -6.178 5.688 -0.000) 8.398 2.148 ( 6.178 5.688 0.000) 8.398 2.226 ( -1.083 7.066 0.000) 7.149 2.226 ( 1.083 7.066 -0.000) 7.149 2.918 ( -5.511 -2.488 0.000) 6.046 2.918 ( 5.511 -2.488 0.000) 6.046 3.432 ( -9.045 6.412 0.000) 11.087 3.432 ( 9.045 6.411 0.000) 11.087 4.950 ( -0.421 -2.004 0.000) 2.048 4.950 ( 0.421 -2.004 0.000) 2.048 6.391 ( -8.703 -15.658 0.000) 17.914 6.391 ( 8.703 -15.658 0.000) 17.914 6.978 ( -5.911 -2.500 0.000) 6.418 6.978 ( 5.911 -2.500 0.000) 6.418 8.749 ( -0.471 9.880 0.000) 9.891 8.749 ( 0.471 9.880 0.000) 9.891======================= Grid point 619 (107/112) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.807 ( 5.185 5.185 0.000) 7.333 1.908 ( 10.059 10.059 0.000) 14.225 2.154 ( 6.372 6.372 -0.000) 9.011 2.207 ( 4.421 4.421 0.000) 6.253 2.260 ( 1.227 1.227 0.000) 1.735 2.276 ( 0.847 0.847 0.000) 1.198 2.712 ( 1.021 1.021 0.000) 1.444 3.122 ( -2.252 -2.252 0.000) 3.184 3.238 ( 4.544 4.544 0.000) 6.427 3.908 ( -7.729 -7.729 0.000) 10.930 4.696 ( 6.717 6.717 0.000) 9.499 4.876 ( 4.112 4.112 0.000) 5.815 6.054 ( -3.453 -3.453 0.000) 4.884 6.543 ( -14.255 -14.255 0.000) 20.160 6.832 ( 0.995 0.995 0.000) 1.407 7.161 ( -7.272 -7.272 0.000) 10.285 8.810 ( 5.184 5.184 0.000) 7.331 8.833 ( 4.293 4.293 0.000) 6.071======================= Grid point 621 (108/112) =======================q-point: ( 0.42 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.912 ( 5.259 4.798 0.000) 7.119 2.032 ( 1.966 2.581 0.000) 3.244 2.238 ( 0.875 8.300 0.000) 8.346 2.265 ( 4.286 4.537 0.000) 6.241 2.285 ( 0.396 2.358 0.000) 2.392 2.327 ( 3.191 4.599 0.000) 5.597 2.766 ( 4.749 -0.932 0.000) 4.840 3.036 ( -6.162 0.515 0.000) 6.183 3.349 ( 6.621 2.049 0.000) 6.931 3.705 ( -11.075 -1.583 0.000) 11.188 4.845 ( 6.812 1.393 0.000) 6.953 4.939 ( 1.861 1.922 0.000) 2.676 6.038 ( 1.733 -8.091 0.000) 8.274 6.293 ( -10.882 -13.511 0.000) 17.348 6.866 ( 2.538 -0.333 0.000) 2.560 7.031 ( -5.772 -4.163 0.000) 7.117 8.884 ( 2.372 6.049 0.000) 6.498 8.893 ( 1.856 5.693 0.000) 5.988======================= Grid point 623 (109/112) =======================q-point: (-0.50 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( -3.694 2.955 0.000) 4.730 2.005 ( 3.694 2.955 0.000) 4.730 2.264 ( -1.336 5.690 0.000) 5.845 2.264 ( 1.336 5.690 0.000) 5.845 2.340 ( -1.877 4.151 -0.000) 4.555 2.340 ( 1.877 4.151 0.000) 4.555 2.894 ( -7.548 0.460 0.000) 7.562 2.894 ( 7.548 0.460 0.000) 7.562 3.503 ( -9.037 0.758 0.000) 9.069 3.503 ( 9.037 0.758 0.000) 9.069 4.937 ( -2.301 0.601 0.000) 2.378 4.937 ( 2.301 0.601 0.000) 2.378 6.119 ( -6.502 -11.479 0.000) 13.193 6.119 ( 6.502 -11.479 0.000) 13.193 6.933 ( -4.181 -1.977 0.000) 4.625 6.933 ( 4.181 -1.977 0.000) 4.625 8.909 ( -0.230 6.282 0.000) 6.286 8.909 ( 0.230 6.282 0.000) 6.286======================= Grid point 647 (110/112) =======================q-point: ( 0.42 0.42 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( 3.771 3.771 0.000) 5.333 2.062 ( 0.578 0.578 0.000) 0.817 2.329 ( 2.043 2.043 0.000) 2.889 2.338 ( 3.001 3.001 -0.000) 4.244 2.344 ( 2.396 2.396 0.000) 3.388 2.398 ( 1.704 1.704 0.000) 2.409 2.805 ( 5.089 5.089 0.000) 7.197 3.026 ( -2.282 -2.282 0.000) 3.227 3.388 ( 2.768 2.768 0.000) 3.915 3.612 ( -6.694 -6.694 0.000) 9.467 4.904 ( 3.678 3.678 0.000) 5.201 4.969 ( 0.838 0.838 0.000) 1.185 5.934 ( -2.373 -2.373 0.000) 3.355 6.068 ( -8.961 -8.961 0.000) 12.673 6.871 ( 0.875 0.875 0.000) 1.237 6.957 ( -3.332 -3.332 0.000) 4.711 8.971 ( 2.864 2.864 0.000) 4.050 8.975 ( 2.646 2.646 0.000) 3.742======================= Grid point 649 (111/112) =======================q-point: (-0.50 0.42 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.053 ( -1.533 1.817 0.000) 2.377 2.053 ( 1.533 1.817 0.000) 2.377 2.357 ( -0.638 3.418 0.000) 3.477 2.357 ( 0.638 3.418 0.000) 3.477 2.389 ( -1.989 1.036 -0.000) 2.243 2.389 ( 1.989 1.036 -0.000) 2.243 2.934 ( -6.598 2.939 0.000) 7.223 2.934 ( 6.598 2.939 0.000) 7.223 3.478 ( -6.183 -2.506 0.000) 6.671 3.478 ( 6.183 -2.506 0.000) 6.671 4.962 ( -1.731 1.443 0.000) 2.254 4.962 ( 1.731 1.443 0.000) 2.254 5.944 ( -3.446 -6.065 0.000) 6.975 5.944 ( 3.446 -6.065 0.000) 6.975 6.902 ( -2.188 -1.116 0.000) 2.456 6.902 ( 2.188 -1.116 0.000) 2.456 9.000 ( -0.100 2.986 0.000) 2.988 9.000 ( 0.100 2.986 0.000) 2.988======================= Grid point 687 (112/112) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.072 ( 0.000 0.000 -0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 -0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 -0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.972 ( -0.000 -0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.890 ( 0.000 0.000 0.000) 0.000 6.890 ( 0.000 0.000 0.000) 0.000 9.029 ( 0.000 0.000 0.000) 0.000 9.029 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 184.432 184.432 26.604 -0.000 -0.000 0.000 3/15552 20.0 61.237 61.237 11.991 0.000 -0.000 0.000 3/15552 30.0 35.578 35.578 7.897 -0.000 -0.000 0.000 3/15552 40.0 24.112 24.112 5.617 -0.000 0.000 0.000 3/15552 50.0 17.907 17.907 4.236 -0.000 0.000 0.000 3/15552 60.0 14.132 14.132 3.351 -0.000 0.000 0.000 3/15552 70.0 11.641 11.641 2.753 -0.000 0.000 0.000 3/15552 80.0 9.895 9.895 2.330 -0.000 0.000 0.000 3/15552 90.0 8.611 8.611 2.019 0.000 0.000 0.000 3/15552 100.0 7.631 7.631 1.782 0.000 0.000 0.000 3/15552 110.0 6.859 6.859 1.596 0.000 0.000 0.000 3/15552 120.0 6.234 6.234 1.447 0.000 0.000 0.000 3/15552 130.0 5.719 5.719 1.324 0.000 0.000 0.000 3/15552 140.0 5.285 5.285 1.221 0.000 0.000 0.000 3/15552 150.0 4.915 4.915 1.134 0.000 0.000 0.000 3/15552 160.0 4.595 4.595 1.059 0.000 0.000 0.000 3/15552 170.0 4.315 4.315 0.993 0.000 0.000 0.000 3/15552 180.0 4.068 4.068 0.935 0.000 0.000 0.000 3/15552 190.0 3.849 3.849 0.884 0.000 0.000 0.000 3/15552 200.0 3.652 3.652 0.839 0.000 0.000 0.000 3/15552 210.0 3.475 3.475 0.797 0.000 0.000 0.000 3/15552 220.0 3.315 3.315 0.760 0.000 0.000 0.000 3/15552 230.0 3.169 3.169 0.726 0.000 0.000 0.000 3/15552 240.0 3.035 3.035 0.696 0.000 0.000 0.000 3/15552 250.0 2.913 2.913 0.667 0.000 0.000 0.000 3/15552 260.0 2.800 2.800 0.641 0.000 0.000 0.000 3/15552 270.0 2.695 2.695 0.617 0.000 0.000 0.000 3/15552 280.0 2.598 2.598 0.595 0.000 0.000 0.000 3/15552 290.0 2.508 2.508 0.574 0.000 0.000 0.000 3/15552 300.0 2.424 2.424 0.555 0.000 0.000 0.000 3/15552 310.0 2.346 2.346 0.537 0.000 0.000 0.000 3/15552 320.0 2.272 2.272 0.520 0.000 0.000 0.000 3/15552 330.0 2.203 2.203 0.504 0.000 0.000 0.000 3/15552 340.0 2.138 2.138 0.489 0.000 0.000 0.000 3/15552 350.0 2.077 2.077 0.475 0.000 0.000 0.000 3/15552 360.0 2.019 2.019 0.462 0.000 0.000 0.000 3/15552 370.0 1.964 1.964 0.449 0.000 0.000 0.000 3/15552 380.0 1.912 1.912 0.437 0.000 0.000 0.000 3/15552 390.0 1.863 1.863 0.426 0.000 0.000 0.000 3/15552 400.0 1.816 1.816 0.415 0.000 0.000 0.000 3/15552 410.0 1.772 1.772 0.405 0.000 0.000 0.000 3/15552 420.0 1.730 1.730 0.395 0.000 0.000 0.000 3/15552 430.0 1.690 1.690 0.386 0.000 0.000 0.000 3/15552 440.0 1.651 1.651 0.377 0.000 0.000 0.000 3/15552 450.0 1.614 1.614 0.369 0.000 0.000 0.000 3/15552 460.0 1.579 1.579 0.361 0.000 0.000 0.000 3/15552 470.0 1.546 1.546 0.353 0.000 0.000 0.000 3/15552 480.0 1.513 1.513 0.346 0.000 0.000 0.000 3/15552 490.0 1.482 1.482 0.339 0.000 0.000 0.000 3/15552 500.0 1.453 1.453 0.332 0.000 0.000 0.000 3/15552 510.0 1.424 1.424 0.325 0.000 0.000 0.000 3/15552 520.0 1.397 1.397 0.319 0.000 0.000 0.000 3/15552 530.0 1.370 1.370 0.313 0.000 0.000 0.000 3/15552 540.0 1.345 1.345 0.307 0.000 0.000 0.000 3/15552 550.0 1.321 1.321 0.302 0.000 0.000 0.000 3/15552 560.0 1.297 1.297 0.296 0.000 0.000 0.000 3/15552 570.0 1.274 1.274 0.291 0.000 0.000 0.000 3/15552 580.0 1.252 1.252 0.286 0.000 0.000 0.000 3/15552 590.0 1.231 1.231 0.281 0.000 0.000 0.000 3/15552 600.0 1.210 1.210 0.276 0.000 0.000 0.000 3/15552 610.0 1.191 1.191 0.272 0.000 0.000 0.000 3/15552 620.0 1.171 1.171 0.268 0.000 0.000 0.000 3/15552 630.0 1.153 1.153 0.263 0.000 0.000 0.000 3/15552 640.0 1.135 1.135 0.259 0.000 0.000 0.000 3/15552 650.0 1.117 1.117 0.255 0.000 0.000 0.000 3/15552 660.0 1.100 1.100 0.251 0.000 0.000 0.000 3/15552 670.0 1.084 1.084 0.248 0.000 0.000 0.000 3/15552 680.0 1.068 1.068 0.244 0.000 0.000 0.000 3/15552 690.0 1.053 1.053 0.240 0.000 0.000 0.000 3/15552 700.0 1.038 1.038 0.237 0.000 0.000 0.000 3/15552 710.0 1.023 1.023 0.234 0.000 0.000 0.000 3/15552 720.0 1.009 1.009 0.230 0.000 0.000 0.000 3/15552 730.0 0.995 0.995 0.227 0.000 0.000 0.000 3/15552 740.0 0.981 0.981 0.224 0.000 0.000 0.000 3/15552 750.0 0.968 0.968 0.221 0.000 0.000 0.000 3/15552 760.0 0.956 0.956 0.218 0.000 0.000 0.000 3/15552 770.0 0.943 0.943 0.215 0.000 0.000 0.000 3/15552 780.0 0.931 0.931 0.213 0.000 0.000 0.000 3/15552 790.0 0.919 0.919 0.210 0.000 0.000 0.000 3/15552 800.0 0.908 0.908 0.207 0.000 0.000 0.000 3/15552 810.0 0.897 0.897 0.205 0.000 0.000 0.000 3/15552 820.0 0.886 0.886 0.202 0.000 0.000 0.000 3/15552 830.0 0.875 0.875 0.200 0.000 0.000 0.000 3/15552 840.0 0.865 0.865 0.197 0.000 0.000 0.000 3/15552 850.0 0.854 0.854 0.195 0.000 0.000 0.000 3/15552 860.0 0.844 0.844 0.193 0.000 0.000 0.000 3/15552 870.0 0.835 0.835 0.191 0.000 0.000 0.000 3/15552 880.0 0.825 0.825 0.188 0.000 0.000 0.000 3/15552 890.0 0.816 0.816 0.186 0.000 0.000 0.000 3/15552 900.0 0.807 0.807 0.184 0.000 0.000 0.000 3/15552 910.0 0.798 0.798 0.182 0.000 0.000 0.000 3/15552 920.0 0.789 0.789 0.180 0.000 0.000 0.000 3/15552 930.0 0.781 0.781 0.178 0.000 0.000 0.000 3/15552 940.0 0.773 0.773 0.176 0.000 0.000 0.000 3/15552 950.0 0.764 0.764 0.175 0.000 0.000 0.000 3/15552 960.0 0.757 0.757 0.173 0.000 0.000 0.000 3/15552 970.0 0.749 0.749 0.171 0.000 0.000 0.000 3/15552 980.0 0.741 0.741 0.169 0.000 0.000 0.000 3/15552 990.0 0.734 0.734 0.167 0.000 0.000 0.000 3/15552 1000.0 0.726 0.726 0.166 0.000 0.000 0.000 3/15552Thermal conductivity related properties were written into "kappa-m12126.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:18:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|