# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/563a9b7c-492b-4630-bb83-d589f38f1d59/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 TmAgTe2 / P-3m1 (164) / materials id 12953](https://mdr.nims.go.jp/datasets/d32c3bcc-c6ad-4e0a-9b59-93a46570010c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 00:12:04]-------------------------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: [4 4 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 384------------------------------ primitive cell ------------------------------Lattice vectors: a 4.262584160723499 0.000000000000000 0.000000000000000 b -2.131292080361749 3.691506168955720 0.000000000000000 c 0.000000000000000 0.000000000000000 6.804422530000000Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 *2 Te 0.66666666666667 0.33333333333333 0.25748723546150 127.600 3 Te 0.33333333333333 0.66666666666667 0.74251276453850 127.600 *4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.262584160723499 0.000000000000000 0.000000000000000 b -2.131292080361749 3.691506168955720 0.000000000000000 c 0.000000000000000 0.000000000000000 6.804422530000000Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 > 1 *2 Te 0.66666666666667 0.33333333333333 0.25748723546150 127.600 > 2 3 Te 0.33333333333333 0.66666666666667 0.74251276453850 127.600 > 3 *4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 17.050336642893996 0.000000000000000 0.000000000000000 b -8.525168321446996 14.766024675822880 0.000000000000000 c 0.000000000000000 0.000000000000000 13.608845060000000Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 1 2 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 1 4 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 1 7 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 8 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 1 9 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 1 10 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 11 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 14 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 1 15 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 16 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 1 17 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 1 18 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 19 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 1 20 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 21 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 22 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 1 23 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 1 25 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 1 26 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 27 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 1 28 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 29 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 30 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 1 31 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 1 *33 Te 0.16666666666667 0.08333333333333 0.12874361773075 127.600 > 2 34 Te 0.41666666666667 0.08333333333333 0.12874361773075 127.600 > 2 35 Te 0.66666666666667 0.08333333333333 0.12874361773075 127.600 > 2 36 Te 0.91666666666667 0.08333333333333 0.12874361773075 127.600 > 2 37 Te 0.16666666666667 0.33333333333333 0.12874361773075 127.600 > 2 38 Te 0.41666666666667 0.33333333333333 0.12874361773075 127.600 > 2 39 Te 0.66666666666667 0.33333333333333 0.12874361773075 127.600 > 2 40 Te 0.91666666666667 0.33333333333333 0.12874361773075 127.600 > 2 41 Te 0.16666666666667 0.58333333333333 0.12874361773075 127.600 > 2 42 Te 0.41666666666667 0.58333333333333 0.12874361773075 127.600 > 2 43 Te 0.66666666666667 0.58333333333333 0.12874361773075 127.600 > 2 44 Te 0.91666666666667 0.58333333333333 0.12874361773075 127.600 > 2 45 Te 0.16666666666667 0.83333333333333 0.12874361773075 127.600 > 2 46 Te 0.41666666666667 0.83333333333333 0.12874361773075 127.600 > 2 47 Te 0.66666666666667 0.83333333333333 0.12874361773075 127.600 > 2 48 Te 0.91666666666667 0.83333333333333 0.12874361773075 127.600 > 2 49 Te 0.16666666666667 0.08333333333333 0.62874361773075 127.600 > 2 50 Te 0.41666666666667 0.08333333333333 0.62874361773075 127.600 > 2 51 Te 0.66666666666667 0.08333333333333 0.62874361773075 127.600 > 2 52 Te 0.91666666666667 0.08333333333333 0.62874361773075 127.600 > 2 53 Te 0.16666666666667 0.33333333333333 0.62874361773075 127.600 > 2 54 Te 0.41666666666667 0.33333333333333 0.62874361773075 127.600 > 2 55 Te 0.66666666666667 0.33333333333333 0.62874361773075 127.600 > 2 56 Te 0.91666666666667 0.33333333333333 0.62874361773075 127.600 > 2 57 Te 0.16666666666667 0.58333333333333 0.62874361773075 127.600 > 2 58 Te 0.41666666666667 0.58333333333333 0.62874361773075 127.600 > 2 59 Te 0.66666666666667 0.58333333333333 0.62874361773075 127.600 > 2 60 Te 0.91666666666667 0.58333333333333 0.62874361773075 127.600 > 2 61 Te 0.16666666666667 0.83333333333333 0.62874361773075 127.600 > 2 62 Te 0.41666666666667 0.83333333333333 0.62874361773075 127.600 > 2 63 Te 0.66666666666667 0.83333333333333 0.62874361773075 127.600 > 2 64 Te 0.91666666666667 0.83333333333333 0.62874361773075 127.600 > 2 65 Te 0.08333333333333 0.16666666666667 0.37125638226925 127.600 > 3 66 Te 0.33333333333333 0.16666666666667 0.37125638226925 127.600 > 3 67 Te 0.58333333333333 0.16666666666667 0.37125638226925 127.600 > 3 68 Te 0.83333333333333 0.16666666666667 0.37125638226925 127.600 > 3 69 Te 0.08333333333333 0.41666666666667 0.37125638226925 127.600 > 3 70 Te 0.33333333333333 0.41666666666667 0.37125638226925 127.600 > 3 71 Te 0.58333333333333 0.41666666666667 0.37125638226925 127.600 > 3 72 Te 0.83333333333333 0.41666666666667 0.37125638226925 127.600 > 3 73 Te 0.08333333333333 0.66666666666667 0.37125638226925 127.600 > 3 74 Te 0.33333333333333 0.66666666666667 0.37125638226925 127.600 > 3 75 Te 0.58333333333333 0.66666666666667 0.37125638226925 127.600 > 3 76 Te 0.83333333333333 0.66666666666667 0.37125638226925 127.600 > 3 77 Te 0.08333333333333 0.91666666666667 0.37125638226925 127.600 > 3 78 Te 0.33333333333333 0.91666666666667 0.37125638226925 127.600 > 3 79 Te 0.58333333333333 0.91666666666667 0.37125638226925 127.600 > 3 80 Te 0.83333333333333 0.91666666666667 0.37125638226925 127.600 > 3 81 Te 0.08333333333333 0.16666666666667 0.87125638226925 127.600 > 3 82 Te 0.33333333333333 0.16666666666667 0.87125638226925 127.600 > 3 83 Te 0.58333333333333 0.16666666666667 0.87125638226925 127.600 > 3 84 Te 0.83333333333333 0.16666666666667 0.87125638226925 127.600 > 3 85 Te 0.08333333333333 0.41666666666667 0.87125638226925 127.600 > 3 86 Te 0.33333333333333 0.41666666666667 0.87125638226925 127.600 > 3 87 Te 0.58333333333333 0.41666666666667 0.87125638226925 127.600 > 3 88 Te 0.83333333333333 0.41666666666667 0.87125638226925 127.600 > 3 89 Te 0.08333333333333 0.66666666666667 0.87125638226925 127.600 > 3 90 Te 0.33333333333333 0.66666666666667 0.87125638226925 127.600 > 3 91 Te 0.58333333333333 0.66666666666667 0.87125638226925 127.600 > 3 92 Te 0.83333333333333 0.66666666666667 0.87125638226925 127.600 > 3 93 Te 0.08333333333333 0.91666666666667 0.87125638226925 127.600 > 3 94 Te 0.33333333333333 0.91666666666667 0.87125638226925 127.600 > 3 95 Te 0.58333333333333 0.91666666666667 0.87125638226925 127.600 > 3 96 Te 0.83333333333333 0.91666666666667 0.87125638226925 127.600 > 3 *97 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 4 98 Tm 0.25000000000000 0.00000000000000 0.00000000000000 168.934 > 4 99 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 4 100 Tm 0.75000000000000 0.00000000000000 0.00000000000000 168.934 > 4 101 Tm 0.00000000000000 0.25000000000000 0.00000000000000 168.934 > 4 102 Tm 0.25000000000000 0.25000000000000 0.00000000000000 168.934 > 4 103 Tm 0.50000000000000 0.25000000000000 0.00000000000000 168.934 > 4 104 Tm 0.75000000000000 0.25000000000000 0.00000000000000 168.934 > 4 105 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 4 106 Tm 0.25000000000000 0.50000000000000 0.00000000000000 168.934 > 4 107 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 4 108 Tm 0.75000000000000 0.50000000000000 0.00000000000000 168.934 > 4 109 Tm 0.00000000000000 0.75000000000000 0.00000000000000 168.934 > 4 110 Tm 0.25000000000000 0.75000000000000 0.00000000000000 168.934 > 4 111 Tm 0.50000000000000 0.75000000000000 0.00000000000000 168.934 > 4 112 Tm 0.75000000000000 0.75000000000000 0.00000000000000 168.934 > 4 113 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 4 114 Tm 0.25000000000000 0.00000000000000 0.50000000000000 168.934 > 4 115 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 4 116 Tm 0.75000000000000 0.00000000000000 0.50000000000000 168.934 > 4 117 Tm 0.00000000000000 0.25000000000000 0.50000000000000 168.934 > 4 118 Tm 0.25000000000000 0.25000000000000 0.50000000000000 168.934 > 4 119 Tm 0.50000000000000 0.25000000000000 0.50000000000000 168.934 > 4 120 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 > 4 121 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 4 122 Tm 0.25000000000000 0.50000000000000 0.50000000000000 168.934 > 4 123 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 4 124 Tm 0.75000000000000 0.50000000000000 0.50000000000000 168.934 > 4 125 Tm 0.00000000000000 0.75000000000000 0.50000000000000 168.934 > 4 126 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 > 4 127 Tm 0.50000000000000 0.75000000000000 0.50000000000000 168.934 > 4 128 Tm 0.75000000000000 0.75000000000000 0.50000000000000 168.934 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 22.3883667 -0.0000000 0.0000000 0.0000000 22.3883667 0.0000000 0.0000000 0.0000000 17.9962824-------------------------- Born effective charges -------------------------- 1 Ag 2.6038795 -0.0000000 0.0000000 0.0000000 2.6038795 0.0000000 0.0000000 0.0000000 2.1332826 2 Te -4.3148378 0.0000000 0.0000000 0.0000000 -4.3148378 0.0000000 0.0000000 0.0000000 -2.9768131 3 Te -4.3148378 0.0000000 0.0000000 0.0000000 -4.3148378 0.0000000 0.0000000 0.0000000 -2.9768131 4 Tm 6.0257961 -0.0000000 0.0000000 0.0000000 6.0257961 0.0000000 0.0000000 0.0000000 3.8203436----------------------------------------------------------------------------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: 384/384Permutation basis: 2856/2856Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 260Number of blocks in projector: 218Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 119Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 82Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 59Use standard eigh solver.Tree of FC basis block matrices:- (260, 254), data: False|-- (59, 56), data: True|-- (82, 82), data: True|-- (119, 116), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.023Solver_block: 80 / 80 - Time: 0.180Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.211--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384Permutation basis: 2856/2856Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 260Number of blocks in projector: 218Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 119Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 82Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 59Use standard eigh solver.Tree of FC basis block matrices:- (260, 254), data: False|-- (59, 56), data: True|-- (82, 82), data: True|-- (119, 116), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 00:12:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:12:09]-------------------------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): [4 4 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.262584160723499 0.000000000000000 0.000000000000000 b -2.131292080361749 3.691506168955720 0.000000000000000 c 0.000000000000000 0.000000000000000 6.804422530000000Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 2 Te 0.66666666666667 0.33333333333333 0.25748723546150 127.600 3 Te 0.33333333333333 0.66666666666667 0.74251276453850 127.600 4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934-------------------------------- supercell ---------------------------------Lattice vectors: a 17.050336642893996 0.000000000000000 0.000000000000000 b -8.525168321446996 14.766024675822880 0.000000000000000 c 0.000000000000000 0.000000000000000 13.608845060000000Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 1 2 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 1 4 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 1 7 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 8 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 1 9 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 1 10 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 11 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 14 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 1 15 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 16 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 1 17 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 1 18 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 19 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 1 20 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 21 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 22 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 1 23 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 1 25 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 1 26 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 27 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 1 28 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 29 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 30 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 1 31 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 1 33 Te 0.16666666666667 0.08333333333333 0.12874361773075 127.600 > 33 34 Te 0.41666666666667 0.08333333333333 0.12874361773075 127.600 > 33 35 Te 0.66666666666667 0.08333333333333 0.12874361773075 127.600 > 33 36 Te 0.91666666666667 0.08333333333333 0.12874361773075 127.600 > 33 37 Te 0.16666666666667 0.33333333333333 0.12874361773075 127.600 > 33 38 Te 0.41666666666667 0.33333333333333 0.12874361773075 127.600 > 33 39 Te 0.66666666666667 0.33333333333333 0.12874361773075 127.600 > 33 40 Te 0.91666666666667 0.33333333333333 0.12874361773075 127.600 > 33 41 Te 0.16666666666667 0.58333333333333 0.12874361773075 127.600 > 33 42 Te 0.41666666666667 0.58333333333333 0.12874361773075 127.600 > 33 43 Te 0.66666666666667 0.58333333333333 0.12874361773075 127.600 > 33 44 Te 0.91666666666667 0.58333333333333 0.12874361773075 127.600 > 33 45 Te 0.16666666666667 0.83333333333333 0.12874361773075 127.600 > 33 46 Te 0.41666666666667 0.83333333333333 0.12874361773075 127.600 > 33 47 Te 0.66666666666667 0.83333333333333 0.12874361773075 127.600 > 33 48 Te 0.91666666666667 0.83333333333333 0.12874361773075 127.600 > 33 49 Te 0.16666666666667 0.08333333333333 0.62874361773075 127.600 > 33 50 Te 0.41666666666667 0.08333333333333 0.62874361773075 127.600 > 33 51 Te 0.66666666666667 0.08333333333333 0.62874361773075 127.600 > 33 52 Te 0.91666666666667 0.08333333333333 0.62874361773075 127.600 > 33 53 Te 0.16666666666667 0.33333333333333 0.62874361773075 127.600 > 33 54 Te 0.41666666666667 0.33333333333333 0.62874361773075 127.600 > 33 55 Te 0.66666666666667 0.33333333333333 0.62874361773075 127.600 > 33 56 Te 0.91666666666667 0.33333333333333 0.62874361773075 127.600 > 33 57 Te 0.16666666666667 0.58333333333333 0.62874361773075 127.600 > 33 58 Te 0.41666666666667 0.58333333333333 0.62874361773075 127.600 > 33 59 Te 0.66666666666667 0.58333333333333 0.62874361773075 127.600 > 33 60 Te 0.91666666666667 0.58333333333333 0.62874361773075 127.600 > 33 61 Te 0.16666666666667 0.83333333333333 0.62874361773075 127.600 > 33 62 Te 0.41666666666667 0.83333333333333 0.62874361773075 127.600 > 33 63 Te 0.66666666666667 0.83333333333333 0.62874361773075 127.600 > 33 64 Te 0.91666666666667 0.83333333333333 0.62874361773075 127.600 > 33 65 Te 0.08333333333333 0.16666666666667 0.37125638226925 127.600 > 65 66 Te 0.33333333333333 0.16666666666667 0.37125638226925 127.600 > 65 67 Te 0.58333333333333 0.16666666666667 0.37125638226925 127.600 > 65 68 Te 0.83333333333333 0.16666666666667 0.37125638226925 127.600 > 65 69 Te 0.08333333333333 0.41666666666667 0.37125638226925 127.600 > 65 70 Te 0.33333333333333 0.41666666666667 0.37125638226925 127.600 > 65 71 Te 0.58333333333333 0.41666666666667 0.37125638226925 127.600 > 65 72 Te 0.83333333333333 0.41666666666667 0.37125638226925 127.600 > 65 73 Te 0.08333333333333 0.66666666666667 0.37125638226925 127.600 > 65 74 Te 0.33333333333333 0.66666666666667 0.37125638226925 127.600 > 65 75 Te 0.58333333333333 0.66666666666667 0.37125638226925 127.600 > 65 76 Te 0.83333333333333 0.66666666666667 0.37125638226925 127.600 > 65 77 Te 0.08333333333333 0.91666666666667 0.37125638226925 127.600 > 65 78 Te 0.33333333333333 0.91666666666667 0.37125638226925 127.600 > 65 79 Te 0.58333333333333 0.91666666666667 0.37125638226925 127.600 > 65 80 Te 0.83333333333333 0.91666666666667 0.37125638226925 127.600 > 65 81 Te 0.08333333333333 0.16666666666667 0.87125638226925 127.600 > 65 82 Te 0.33333333333333 0.16666666666667 0.87125638226925 127.600 > 65 83 Te 0.58333333333333 0.16666666666667 0.87125638226925 127.600 > 65 84 Te 0.83333333333333 0.16666666666667 0.87125638226925 127.600 > 65 85 Te 0.08333333333333 0.41666666666667 0.87125638226925 127.600 > 65 86 Te 0.33333333333333 0.41666666666667 0.87125638226925 127.600 > 65 87 Te 0.58333333333333 0.41666666666667 0.87125638226925 127.600 > 65 88 Te 0.83333333333333 0.41666666666667 0.87125638226925 127.600 > 65 89 Te 0.08333333333333 0.66666666666667 0.87125638226925 127.600 > 65 90 Te 0.33333333333333 0.66666666666667 0.87125638226925 127.600 > 65 91 Te 0.58333333333333 0.66666666666667 0.87125638226925 127.600 > 65 92 Te 0.83333333333333 0.66666666666667 0.87125638226925 127.600 > 65 93 Te 0.08333333333333 0.91666666666667 0.87125638226925 127.600 > 65 94 Te 0.33333333333333 0.91666666666667 0.87125638226925 127.600 > 65 95 Te 0.58333333333333 0.91666666666667 0.87125638226925 127.600 > 65 96 Te 0.83333333333333 0.91666666666667 0.87125638226925 127.600 > 65 97 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 97 98 Tm 0.25000000000000 0.00000000000000 0.00000000000000 168.934 > 97 99 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 97 100 Tm 0.75000000000000 0.00000000000000 0.00000000000000 168.934 > 97 101 Tm 0.00000000000000 0.25000000000000 0.00000000000000 168.934 > 97 102 Tm 0.25000000000000 0.25000000000000 0.00000000000000 168.934 > 97 103 Tm 0.50000000000000 0.25000000000000 0.00000000000000 168.934 > 97 104 Tm 0.75000000000000 0.25000000000000 0.00000000000000 168.934 > 97 105 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 97 106 Tm 0.25000000000000 0.50000000000000 0.00000000000000 168.934 > 97 107 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 97 108 Tm 0.75000000000000 0.50000000000000 0.00000000000000 168.934 > 97 109 Tm 0.00000000000000 0.75000000000000 0.00000000000000 168.934 > 97 110 Tm 0.25000000000000 0.75000000000000 0.00000000000000 168.934 > 97 111 Tm 0.50000000000000 0.75000000000000 0.00000000000000 168.934 > 97 112 Tm 0.75000000000000 0.75000000000000 0.00000000000000 168.934 > 97 113 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 97 114 Tm 0.25000000000000 0.00000000000000 0.50000000000000 168.934 > 97 115 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 97 116 Tm 0.75000000000000 0.00000000000000 0.50000000000000 168.934 > 97 117 Tm 0.00000000000000 0.25000000000000 0.50000000000000 168.934 > 97 118 Tm 0.25000000000000 0.25000000000000 0.50000000000000 168.934 > 97 119 Tm 0.50000000000000 0.25000000000000 0.50000000000000 168.934 > 97 120 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 > 97 121 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 97 122 Tm 0.25000000000000 0.50000000000000 0.50000000000000 168.934 > 97 123 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 97 124 Tm 0.75000000000000 0.50000000000000 0.50000000000000 168.934 > 97 125 Tm 0.00000000000000 0.75000000000000 0.50000000000000 168.934 > 97 126 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 > 97 127 Tm 0.50000000000000 0.75000000000000 0.50000000000000 168.934 > 97 128 Tm 0.75000000000000 0.75000000000000 0.50000000000000 168.934 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 22.3883667 -0.0000000 0.0000000 0.0000000 22.3883667 0.0000000 0.0000000 0.0000000 17.9962824-------------------------- Born effective charges -------------------------- 1 Ag 2.6038795 -0.0000000 0.0000000 0.0000000 2.6038795 0.0000000 0.0000000 0.0000000 2.1332826 2 Te -4.3148378 0.0000000 0.0000000 0.0000000 -4.3148378 0.0000000 0.0000000 0.0000000 -2.9768131 3 Te -4.3148378 0.0000000 0.0000000 0.0000000 -4.3148378 0.0000000 0.0000000 0.0000000 -2.9768131 4 Tm 6.0257961 -0.0000000 0.0000000 0.0000000 6.0257961 0.0000000 0.0000000 0.0000000 3.8203436----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, 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: 0.00000029 (zzz) 0.00000029 (zzz) 0.00000029 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:12:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:12:16]-------------------------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): [4 4 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.262584160723499 0.000000000000000 0.000000000000000 b -2.131292080361749 3.691506168955720 0.000000000000000 c 0.000000000000000 0.000000000000000 6.804422530000000Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.50000000000000 107.868 2 Te 0.66666666666667 0.33333333333333 0.25748723546150 127.600 3 Te 0.33333333333333 0.66666666666667 0.74251276453850 127.600 4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934-------------------------------- supercell ---------------------------------Lattice vectors: a 17.050336642893996 0.000000000000000 0.000000000000000 b -8.525168321446996 14.766024675822880 0.000000000000000 c 0.000000000000000 0.000000000000000 13.608845060000000Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 1 2 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 1 3 Ag 0.50000000000000 0.00000000000000 0.25000000000000 107.868 > 1 4 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 1 7 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 8 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 1 9 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 1 10 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 1 11 Ag 0.50000000000000 0.50000000000000 0.25000000000000 107.868 > 1 12 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 1 13 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 14 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 1 15 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 16 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 1 17 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 1 18 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 19 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 1 20 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 21 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 1 22 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 1 23 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 1 24 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 1 25 Ag 0.00000000000000 0.50000000000000 0.75000000000000 107.868 > 1 26 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 27 Ag 0.50000000000000 0.50000000000000 0.75000000000000 107.868 > 1 28 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 29 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 1 30 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 1 31 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 1 32 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 1 33 Te 0.16666666666667 0.08333333333333 0.12874361773075 127.600 > 33 34 Te 0.41666666666667 0.08333333333333 0.12874361773075 127.600 > 33 35 Te 0.66666666666667 0.08333333333333 0.12874361773075 127.600 > 33 36 Te 0.91666666666667 0.08333333333333 0.12874361773075 127.600 > 33 37 Te 0.16666666666667 0.33333333333333 0.12874361773075 127.600 > 33 38 Te 0.41666666666667 0.33333333333333 0.12874361773075 127.600 > 33 39 Te 0.66666666666667 0.33333333333333 0.12874361773075 127.600 > 33 40 Te 0.91666666666667 0.33333333333333 0.12874361773075 127.600 > 33 41 Te 0.16666666666667 0.58333333333333 0.12874361773075 127.600 > 33 42 Te 0.41666666666667 0.58333333333333 0.12874361773075 127.600 > 33 43 Te 0.66666666666667 0.58333333333333 0.12874361773075 127.600 > 33 44 Te 0.91666666666667 0.58333333333333 0.12874361773075 127.600 > 33 45 Te 0.16666666666667 0.83333333333333 0.12874361773075 127.600 > 33 46 Te 0.41666666666667 0.83333333333333 0.12874361773075 127.600 > 33 47 Te 0.66666666666667 0.83333333333333 0.12874361773075 127.600 > 33 48 Te 0.91666666666667 0.83333333333333 0.12874361773075 127.600 > 33 49 Te 0.16666666666667 0.08333333333333 0.62874361773075 127.600 > 33 50 Te 0.41666666666667 0.08333333333333 0.62874361773075 127.600 > 33 51 Te 0.66666666666667 0.08333333333333 0.62874361773075 127.600 > 33 52 Te 0.91666666666667 0.08333333333333 0.62874361773075 127.600 > 33 53 Te 0.16666666666667 0.33333333333333 0.62874361773075 127.600 > 33 54 Te 0.41666666666667 0.33333333333333 0.62874361773075 127.600 > 33 55 Te 0.66666666666667 0.33333333333333 0.62874361773075 127.600 > 33 56 Te 0.91666666666667 0.33333333333333 0.62874361773075 127.600 > 33 57 Te 0.16666666666667 0.58333333333333 0.62874361773075 127.600 > 33 58 Te 0.41666666666667 0.58333333333333 0.62874361773075 127.600 > 33 59 Te 0.66666666666667 0.58333333333333 0.62874361773075 127.600 > 33 60 Te 0.91666666666667 0.58333333333333 0.62874361773075 127.600 > 33 61 Te 0.16666666666667 0.83333333333333 0.62874361773075 127.600 > 33 62 Te 0.41666666666667 0.83333333333333 0.62874361773075 127.600 > 33 63 Te 0.66666666666667 0.83333333333333 0.62874361773075 127.600 > 33 64 Te 0.91666666666667 0.83333333333333 0.62874361773075 127.600 > 33 65 Te 0.08333333333333 0.16666666666667 0.37125638226925 127.600 > 65 66 Te 0.33333333333333 0.16666666666667 0.37125638226925 127.600 > 65 67 Te 0.58333333333333 0.16666666666667 0.37125638226925 127.600 > 65 68 Te 0.83333333333333 0.16666666666667 0.37125638226925 127.600 > 65 69 Te 0.08333333333333 0.41666666666667 0.37125638226925 127.600 > 65 70 Te 0.33333333333333 0.41666666666667 0.37125638226925 127.600 > 65 71 Te 0.58333333333333 0.41666666666667 0.37125638226925 127.600 > 65 72 Te 0.83333333333333 0.41666666666667 0.37125638226925 127.600 > 65 73 Te 0.08333333333333 0.66666666666667 0.37125638226925 127.600 > 65 74 Te 0.33333333333333 0.66666666666667 0.37125638226925 127.600 > 65 75 Te 0.58333333333333 0.66666666666667 0.37125638226925 127.600 > 65 76 Te 0.83333333333333 0.66666666666667 0.37125638226925 127.600 > 65 77 Te 0.08333333333333 0.91666666666667 0.37125638226925 127.600 > 65 78 Te 0.33333333333333 0.91666666666667 0.37125638226925 127.600 > 65 79 Te 0.58333333333333 0.91666666666667 0.37125638226925 127.600 > 65 80 Te 0.83333333333333 0.91666666666667 0.37125638226925 127.600 > 65 81 Te 0.08333333333333 0.16666666666667 0.87125638226925 127.600 > 65 82 Te 0.33333333333333 0.16666666666667 0.87125638226925 127.600 > 65 83 Te 0.58333333333333 0.16666666666667 0.87125638226925 127.600 > 65 84 Te 0.83333333333333 0.16666666666667 0.87125638226925 127.600 > 65 85 Te 0.08333333333333 0.41666666666667 0.87125638226925 127.600 > 65 86 Te 0.33333333333333 0.41666666666667 0.87125638226925 127.600 > 65 87 Te 0.58333333333333 0.41666666666667 0.87125638226925 127.600 > 65 88 Te 0.83333333333333 0.41666666666667 0.87125638226925 127.600 > 65 89 Te 0.08333333333333 0.66666666666667 0.87125638226925 127.600 > 65 90 Te 0.33333333333333 0.66666666666667 0.87125638226925 127.600 > 65 91 Te 0.58333333333333 0.66666666666667 0.87125638226925 127.600 > 65 92 Te 0.83333333333333 0.66666666666667 0.87125638226925 127.600 > 65 93 Te 0.08333333333333 0.91666666666667 0.87125638226925 127.600 > 65 94 Te 0.33333333333333 0.91666666666667 0.87125638226925 127.600 > 65 95 Te 0.58333333333333 0.91666666666667 0.87125638226925 127.600 > 65 96 Te 0.83333333333333 0.91666666666667 0.87125638226925 127.600 > 65 97 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 97 98 Tm 0.25000000000000 0.00000000000000 0.00000000000000 168.934 > 97 99 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 97 100 Tm 0.75000000000000 0.00000000000000 0.00000000000000 168.934 > 97 101 Tm 0.00000000000000 0.25000000000000 0.00000000000000 168.934 > 97 102 Tm 0.25000000000000 0.25000000000000 0.00000000000000 168.934 > 97 103 Tm 0.50000000000000 0.25000000000000 0.00000000000000 168.934 > 97 104 Tm 0.75000000000000 0.25000000000000 0.00000000000000 168.934 > 97 105 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 97 106 Tm 0.25000000000000 0.50000000000000 0.00000000000000 168.934 > 97 107 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 97 108 Tm 0.75000000000000 0.50000000000000 0.00000000000000 168.934 > 97 109 Tm 0.00000000000000 0.75000000000000 0.00000000000000 168.934 > 97 110 Tm 0.25000000000000 0.75000000000000 0.00000000000000 168.934 > 97 111 Tm 0.50000000000000 0.75000000000000 0.00000000000000 168.934 > 97 112 Tm 0.75000000000000 0.75000000000000 0.00000000000000 168.934 > 97 113 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 97 114 Tm 0.25000000000000 0.00000000000000 0.50000000000000 168.934 > 97 115 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 97 116 Tm 0.75000000000000 0.00000000000000 0.50000000000000 168.934 > 97 117 Tm 0.00000000000000 0.25000000000000 0.50000000000000 168.934 > 97 118 Tm 0.25000000000000 0.25000000000000 0.50000000000000 168.934 > 97 119 Tm 0.50000000000000 0.25000000000000 0.50000000000000 168.934 > 97 120 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 > 97 121 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 97 122 Tm 0.25000000000000 0.50000000000000 0.50000000000000 168.934 > 97 123 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 97 124 Tm 0.75000000000000 0.50000000000000 0.50000000000000 168.934 > 97 125 Tm 0.00000000000000 0.75000000000000 0.50000000000000 168.934 > 97 126 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 > 97 127 Tm 0.50000000000000 0.75000000000000 0.50000000000000 168.934 > 97 128 Tm 0.75000000000000 0.75000000000000 0.50000000000000 168.934 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 22.3883667 -0.0000000 0.0000000 0.0000000 22.3883667 0.0000000 0.0000000 0.0000000 17.9962824-------------------------- Born effective charges -------------------------- 1 Ag 2.6038795 -0.0000000 0.0000000 0.0000000 2.6038795 0.0000000 0.0000000 0.0000000 2.1332826 2 Te -4.3148378 0.0000000 0.0000000 0.0000000 -4.3148378 0.0000000 0.0000000 0.0000000 -2.9768131 3 Te -4.3148378 0.0000000 0.0000000 0.0000000 -4.3148378 0.0000000 0.0000000 0.0000000 -2.9768131 4 Tm 6.0257961 -0.0000000 0.0000000 0.0000000 6.0257961 0.0000000 0.0000000 0.0000000 3.8203436----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000029 (zzz) 0.00000029 (zzz) 0.00000029 (zzz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 14 14 7 ]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: 0.87, Number of G-points: 311, Lambda: 0.42Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/144) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 144Calculating 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 1.596 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/144) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.333 ( 14.946 8.629 -3.799) 17.672 0.350 ( 14.305 8.259 -1.039) 16.551 0.680 ( 29.211 16.865 2.411) 33.815 1.618 ( 1.943 1.122 -1.831) 2.896 1.650 ( 1.167 0.674 0.888) 1.614 2.124 ( -3.376 -1.949 -1.251) 4.095 2.727 ( 1.753 1.012 0.114) 2.028 3.075 ( 1.480 0.854 0.981) 1.970 3.131 ( 6.092 3.517 0.124) 7.035 3.865 ( -2.689 -1.553 0.181) 3.111 4.121 ( -5.702 -3.292 9.539) 11.591 4.247 ( 3.189 1.841 -9.318) 10.019======================= Grid point 2 (3/144) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( 9.179 5.299 -1.221) 10.669 0.668 ( 14.949 8.631 -3.421) 17.598 1.280 ( 23.907 13.803 1.499) 27.646 1.682 ( 3.683 2.126 -3.191) 5.317 1.687 ( 2.301 1.328 2.163) 3.426 2.038 ( -4.009 -2.315 -3.443) 5.769 2.778 ( 2.606 1.505 0.282) 3.023 3.109 ( 1.129 0.652 1.716) 2.155 3.292 ( 7.331 4.232 1.016) 8.526 3.795 ( -3.343 -1.930 1.344) 4.088 3.948 ( -9.079 -5.242 4.866) 11.557 4.330 ( 3.772 2.178 -5.525) 7.036======================= Grid point 3 (4/144) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.760 ( 4.039 2.332 -1.701) 4.964 0.994 ( 13.845 7.993 -2.939) 16.255 1.650 ( 5.792 3.344 -2.844) 7.267 1.776 ( 4.538 2.620 -4.087) 6.645 1.840 ( 14.167 8.180 4.748) 17.034 1.952 ( -3.071 -1.773 -5.142) 6.247 2.834 ( 2.204 1.273 0.415) 2.579 3.107 ( -1.693 -0.977 2.374) 3.075 3.404 ( 0.921 0.532 2.207) 2.450 3.697 ( -6.145 -3.548 6.394) 9.551 3.794 ( -1.899 -1.096 -0.906) 2.372 4.401 ( 2.293 1.324 -4.272) 5.026======================= Grid point 4 (5/144) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 1.699 0.981 -2.182) 2.934 1.252 ( 8.180 4.723 -2.336) 9.730 1.711 ( 0.985 0.568 -0.597) 1.284 1.867 ( -1.385 -0.800 -9.422) 9.557 1.877 ( 4.401 2.541 -4.846) 7.022 2.200 ( 14.449 8.342 2.140) 16.821 2.865 ( 0.232 0.134 -0.068) 0.276 3.027 ( -5.295 -3.057 3.659) 7.125 3.309 ( -7.237 -4.178 4.684) 9.580 3.592 ( -3.048 -1.760 4.105) 5.407 3.836 ( 3.979 2.297 1.011) 4.704 4.419 ( -0.937 -0.541 -3.914) 4.061======================= Grid point 5 (6/144) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( 1.907 1.101 -2.051) 3.009 1.331 ( -0.700 -0.404 -3.475) 3.568 1.655 ( -4.709 -2.719 -0.656) 5.477 1.952 ( 7.259 4.191 -7.066) 10.963 1.968 ( 3.623 2.092 -5.268) 6.727 2.478 ( 10.263 5.925 -2.999) 12.224 2.815 ( -5.523 -3.189 -2.105) 6.716 2.911 ( -3.667 -2.117 6.201) 7.508 3.160 ( -5.636 -3.254 7.293) 9.774 3.563 ( 1.163 0.672 4.225) 4.433 3.924 ( 3.428 1.979 1.646) 4.287 4.350 ( -5.380 -3.106 -4.053) 7.417======================= Grid point 6 (7/144) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.900 ( 1.723 0.995 -1.153) 2.299 1.271 ( -3.432 -1.981 -3.786) 5.481 1.560 ( -3.266 -1.886 0.106) 3.773 2.032 ( 1.927 1.113 -3.949) 4.533 2.099 ( 4.863 2.808 -3.140) 6.434 2.664 ( 6.675 3.854 -6.951) 10.379 2.678 ( -5.080 -2.933 -0.838) 5.926 2.849 ( -2.280 -1.316 3.968) 4.762 3.047 ( -4.815 -2.780 8.228) 9.930 3.673 ( 8.573 4.950 4.914) 11.052 3.979 ( 1.334 0.770 1.574) 2.203 4.181 ( -9.369 -5.409 -4.694) 11.793======================= Grid point 7 (8/144) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( 0.000 0.000 -0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 -0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 -0.000) 0.000 2.757 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.908 ( -0.000 -0.000 -0.000) 0.000 4.035 ( 0.000 0.000 -0.000) 0.000======================= Grid point 16 (9/144) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( 7.902 13.686 0.000) 15.803 0.636 ( 8.311 14.395 0.000) 16.622 1.112 ( 14.149 24.507 0.000) 28.298 1.661 ( 1.884 3.264 0.000) 3.769 1.673 ( 0.920 1.593 0.000) 1.839 2.059 ( -2.393 -4.145 0.000) 4.786 2.781 ( 2.241 3.882 0.000) 4.482 3.083 ( 0.578 1.001 0.000) 1.155 3.264 ( 4.793 8.302 0.000) 9.587 3.813 ( -2.018 -3.495 0.000) 4.036 4.012 ( -4.599 -7.965 0.000) 9.197 4.291 ( 1.585 2.745 0.000) 3.170======================= Grid point 17 (10/144) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( 4.981 11.488 -0.064) 12.522 0.893 ( 8.541 12.441 -2.438) 15.286 1.546 ( 12.991 11.649 -0.887) 17.471 1.726 ( 4.262 3.626 -1.625) 5.827 1.741 ( 4.191 3.748 2.167) 6.026 1.981 ( -2.504 -2.809 -2.499) 4.517 2.856 ( 0.811 5.781 -0.066) 5.837 3.107 ( 1.100 -0.094 1.381) 1.768 3.412 ( 2.656 6.949 0.749) 7.477 3.739 ( -2.635 -3.693 2.375) 5.121 3.837 ( -6.503 -5.854 1.074) 8.816 4.347 ( 3.239 -0.308 -2.779) 4.278======================= Grid point 18 (11/144) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.902 ( -2.300 10.971 -0.953) 11.250 1.168 ( 9.791 9.601 -2.089) 13.871 1.678 ( 2.577 -0.062 -1.529) 2.998 1.791 ( 1.448 -1.938 -6.052) 6.518 1.937 ( -0.648 3.352 -3.966) 5.233 2.028 ( 15.012 8.724 3.787) 17.771 2.910 ( -1.235 5.640 -0.135) 5.775 3.100 ( -2.639 0.832 2.485) 3.719 3.417 ( -7.254 0.882 1.912) 7.553 3.635 ( -4.599 -2.772 4.962) 7.311 3.786 ( 3.352 0.366 -0.156) 3.375 4.381 ( 2.583 -3.185 -3.328) 5.281======================= Grid point 19 (12/144) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( -4.006 11.554 -1.262) 12.294 1.346 ( 1.772 5.020 -2.001) 5.687 1.687 ( -2.369 -2.849 0.089) 3.706 1.799 ( 7.094 -2.474 -9.316) 11.968 2.000 ( 1.508 6.326 -3.839) 7.552 2.340 ( 12.686 6.073 0.537) 14.075 2.920 ( -3.357 4.409 -0.582) 5.572 3.032 ( -8.390 4.324 2.984) 9.900 3.269 ( -9.028 0.696 4.995) 10.341 3.561 ( -1.453 -1.409 3.910) 4.403 3.874 ( 4.535 1.572 1.346) 4.985 4.360 ( -0.592 -5.276 -3.644) 6.439======================= Grid point 20 (13/144) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( -4.167 12.655 -0.633) 13.338 1.340 ( -4.706 1.615 -4.122) 6.461 1.591 ( -3.746 -3.361 -0.071) 5.034 1.940 ( 8.768 -0.452 -6.631) 11.003 2.085 ( 1.842 4.666 -2.542) 5.624 2.556 ( 8.333 1.702 -1.913) 8.718 2.879 ( -10.026 8.492 -2.281) 13.336 2.928 ( -6.822 5.162 1.317) 8.655 3.152 ( -7.497 2.593 8.673) 11.753 3.591 ( 5.410 2.467 4.578) 7.504 3.948 ( 3.013 0.430 1.480) 3.385 4.252 ( -5.533 -6.620 -4.136) 9.568======================= Grid point 21 (14/144) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( -5.796 12.965 0.118) 14.202 1.273 ( -4.205 2.282 -2.664) 5.476 1.522 ( -1.192 -1.804 0.343) 2.189 2.042 ( 3.120 0.283 -3.127) 4.426 2.139 ( 1.330 0.672 -0.448) 1.556 2.650 ( 4.584 -4.130 -0.177) 6.172 2.787 ( -11.274 13.393 -0.722) 17.521 2.935 ( -1.563 9.085 -5.859) 10.923 3.046 ( -7.895 2.520 8.890) 12.154 3.782 ( 10.932 6.238 4.523) 13.375 3.976 ( -0.677 -1.225 1.294) 1.906 4.058 ( -7.768 -6.879 -4.821) 11.441======================= Grid point 31 (15/144) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 5.188 8.986 0.000) 10.377 1.130 ( 7.184 12.442 0.000) 14.367 1.651 ( 0.509 0.882 0.000) 1.018 1.778 ( 0.012 0.020 0.000) 0.023 1.919 ( 8.043 13.931 0.000) 16.087 1.962 ( 0.875 1.516 0.000) 1.750 2.964 ( 2.575 4.460 0.000) 5.150 3.114 ( 0.454 0.786 0.000) 0.908 3.510 ( 0.846 1.466 0.000) 1.693 3.661 ( -2.379 -4.120 0.000) 4.757 3.756 ( -0.502 -0.869 0.000) 1.004 4.327 ( -0.883 -1.529 0.000) 1.765======================= Grid point 32 (16/144) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( -0.631 10.215 -0.185) 10.236 1.361 ( 5.443 10.370 -0.062) 11.712 1.658 ( 2.148 -1.810 -0.852) 2.935 1.738 ( -2.282 -2.613 -4.746) 5.878 2.026 ( 1.981 4.898 -1.273) 5.434 2.199 ( 11.081 8.846 1.578) 14.266 3.009 ( -1.835 3.877 -1.316) 4.487 3.137 ( 0.279 2.795 2.742) 3.925 3.465 ( -7.783 4.472 -0.659) 9.001 3.583 ( -2.657 -2.590 3.583) 5.158 3.813 ( 4.222 2.372 0.561) 4.875 4.290 ( 0.695 -5.914 -1.929) 6.259======================= Grid point 33 (17/144) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.200 ( -2.461 12.523 0.332) 12.767 1.447 ( -3.842 5.375 -1.654) 6.811 1.634 ( -4.280 -1.772 1.227) 4.792 1.775 ( 9.465 -0.079 -8.459) 12.695 2.099 ( 1.413 3.640 -1.287) 4.111 2.429 ( 8.796 2.762 1.380) 9.322 3.002 ( -2.899 4.470 -3.561) 6.408 3.172 ( -3.386 8.526 4.258) 10.114 3.371 ( -11.393 10.022 1.586) 15.257 3.548 ( 0.993 0.407 4.185) 4.321 3.895 ( 3.394 0.574 1.264) 3.667 4.229 ( -0.381 -7.882 -3.211) 8.519======================= Grid point 34 (18/144) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( -3.529 14.289 2.902) 15.001 1.400 ( -6.363 4.922 -6.578) 10.391 1.544 ( -4.207 -1.011 1.985) 4.760 1.938 ( 8.494 0.170 -5.775) 10.273 2.134 ( 0.247 0.411 -0.019) 0.480 2.536 ( 4.775 -3.397 1.866) 6.149 3.023 ( -1.413 7.621 -5.894) 9.737 3.163 ( -9.880 13.896 0.896) 17.074 3.274 ( -12.810 11.262 6.189) 18.144 3.665 ( 9.334 5.118 4.372) 11.508 3.937 ( 2.460 -1.640 1.004) 3.123 4.110 ( -5.232 -7.607 -3.972) 10.051======================= Grid point 35 (19/144) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( -9.244 16.011 0.000) 18.488 1.353 ( -3.269 5.662 -0.000) 6.538 1.497 ( 0.296 -0.512 0.000) 0.591 2.024 ( 1.542 -2.670 -0.000) 3.083 2.128 ( 0.700 -1.213 -0.000) 1.401 2.553 ( 3.221 -5.579 -0.000) 6.442 3.066 ( -4.501 7.796 -0.000) 9.002 3.165 ( -6.199 10.736 -0.000) 12.397 3.180 ( -11.263 19.508 0.000) 22.526 3.879 ( 0.894 -1.549 0.000) 1.788 3.927 ( -0.247 0.428 0.000) 0.494 3.951 ( 2.003 -3.469 -0.000) 4.006======================= Grid point 47 (20/144) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 3.907 6.767 0.000) 7.813 1.551 ( 4.188 7.253 0.000) 8.376 1.619 ( -0.660 -1.144 0.000) 1.321 1.707 ( 0.073 0.127 0.000) 0.147 2.105 ( 1.729 2.994 0.000) 3.457 2.356 ( 3.851 6.669 0.000) 7.701 3.058 ( 0.982 1.701 0.000) 1.964 3.222 ( 3.664 6.347 0.000) 7.329 3.543 ( -0.470 -0.814 0.000) 0.939 3.562 ( 2.317 4.012 0.000) 4.633 3.869 ( 1.716 2.972 0.000) 3.431 4.168 ( -3.584 -6.208 0.000) 7.168======================= Grid point 48 (21/144) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( 1.438 6.054 0.630) 6.254 1.550 ( -5.557 5.141 -2.955) 8.127 1.637 ( -1.485 1.930 4.723) 5.314 1.806 ( 7.444 3.882 -6.104) 10.380 2.134 ( -0.040 -0.031 -0.046) 0.068 2.436 ( 2.982 -2.008 1.575) 3.925 3.102 ( 0.377 5.885 -2.867) 6.557 3.347 ( -0.313 8.941 2.492) 9.287 3.578 ( 2.156 6.543 -1.922) 7.152 3.603 ( -3.624 8.318 4.423) 10.094 3.899 ( -0.360 0.120 1.392) 1.443 4.069 ( 0.135 -8.288 -2.624) 8.694======================= Grid point 49 (22/144) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -0.415 2.290 1.052) 2.554 1.525 ( -3.404 5.347 -2.616) 6.857 1.627 ( -6.146 10.029 2.067) 11.943 1.949 ( 5.138 1.644 -3.618) 6.496 2.112 ( -0.767 -2.168 0.765) 2.424 2.437 ( 3.153 -6.647 1.273) 7.466 3.175 ( -0.768 7.934 -2.691) 8.413 3.362 ( -5.651 7.597 1.915) 9.660 3.570 ( -10.774 15.673 0.606) 19.029 3.769 ( 8.769 4.391 3.443) 10.394 3.886 ( 1.645 -2.924 -0.418) 3.381 3.977 ( -3.898 -5.627 -2.505) 7.289======================= Grid point 62 (23/144) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( 0.487 0.843 0.000) 0.974 1.624 ( 1.075 1.863 0.000) 2.151 1.689 ( 1.828 3.166 0.000) 3.656 1.934 ( 4.836 8.376 0.000) 9.672 2.108 ( -1.209 -2.093 0.000) 2.417 2.362 ( -3.006 -5.206 0.000) 6.011 3.227 ( 3.911 6.774 0.000) 7.822 3.456 ( 0.791 1.370 0.000) 1.582 3.714 ( 4.735 8.201 0.000) 9.470 3.738 ( 2.379 4.121 0.000) 4.758 3.902 ( -0.903 -1.564 0.000) 1.806 3.933 ( -2.241 -3.881 0.000) 4.481======================= Grid point 63 (24/144) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -0.008 0.013 0.000) 0.015 1.638 ( -3.259 5.644 0.000) 6.518 1.727 ( 0.493 -0.854 -0.000) 0.986 2.054 ( -4.897 8.482 0.000) 9.794 2.074 ( 0.618 -1.071 -0.000) 1.237 2.285 ( 4.897 -8.482 -0.000) 9.794 3.321 ( -3.725 6.452 -0.000) 7.450 3.438 ( 0.225 -0.389 0.000) 0.449 3.796 ( -0.570 0.987 0.000) 1.140 3.800 ( -3.793 6.570 -0.000) 7.587 3.859 ( 1.233 -2.135 0.000) 2.466 3.909 ( 0.399 -0.691 -0.000) 0.798======================= Grid point 211 (25/144) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.350 ( 0.000 0.000 16.087) 16.087 0.350 ( 0.000 -0.000 16.087) 16.087 0.718 ( 0.000 0.000 33.305) 33.305 1.564 ( 0.000 0.000 -2.974) 2.974 1.564 ( -0.000 0.000 -2.974) 2.974 2.519 ( 0.000 -0.000 -1.165) 1.165 2.744 ( 0.000 0.000 3.373) 3.373 2.744 ( 0.000 0.000 3.373) 3.373 3.066 ( 0.000 0.000 0.688) 0.688 3.066 ( 0.000 -0.000 0.688) 0.688 3.827 ( 0.000 0.000 -6.325) 6.325 4.714 ( 0.000 0.000 2.369) 2.369======================= Grid point 212 (26/144) =======================q-point: ( 0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.477 ( 7.668 4.427 13.205) 15.899 0.483 ( 9.891 5.710 11.478) 16.192 0.978 ( 20.136 11.625 21.963) 31.984 1.552 ( 0.525 0.303 -4.210) 4.253 1.626 ( 2.117 1.222 -3.038) 3.900 2.206 ( -8.342 -4.816 6.689) 11.727 2.764 ( 1.683 0.972 3.135) 3.688 3.099 ( 1.985 1.146 1.110) 2.547 3.132 ( 6.384 3.686 -0.049) 7.371 3.513 ( 28.412 16.404 -24.406) 40.890 3.798 ( -2.341 -1.352 -6.237) 6.798 4.536 ( -12.072 -6.970 8.288) 16.217======================= Grid point 213 (27/144) =======================q-point: ( 0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 10.938 6.315 5.857) 13.922 0.693 ( 7.785 4.494 8.028) 12.052 1.444 ( 18.207 10.512 12.397) 24.406 1.588 ( 2.664 1.538 -5.335) 6.158 1.668 ( 2.846 1.643 -4.255) 5.376 2.065 ( -4.828 -2.787 5.801) 8.045 2.813 ( 2.524 1.457 2.765) 4.017 3.143 ( 1.642 0.948 1.324) 2.312 3.308 ( 8.385 4.841 0.478) 9.694 3.738 ( -2.429 -1.402 -6.216) 6.819 3.899 ( 7.589 4.381 -10.075) 13.352 4.283 ( -8.689 -5.016 3.027) 10.480======================= Grid point 214 (28/144) =======================q-point: ( 0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( 3.450 1.992 6.860) 7.933 0.953 ( 12.575 7.260 0.060) 14.520 1.610 ( 0.376 0.217 -2.751) 2.785 1.663 ( 3.747 2.164 -6.197) 7.558 1.817 ( 2.602 1.502 -0.439) 3.036 2.057 ( 7.908 4.566 9.526) 13.196 2.866 ( 2.010 1.161 2.375) 3.321 3.159 ( -0.423 -0.244 2.325) 2.376 3.445 ( 2.369 1.368 1.558) 3.148 3.728 ( 2.581 1.490 -4.132) 5.095 3.851 ( -8.516 -4.917 6.693) 11.896 4.239 ( 2.565 1.481 -10.347) 10.763======================= Grid point 215 (29/144) =======================q-point: ( 0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( 1.696 0.979 6.777) 7.054 1.210 ( 8.923 5.152 -1.412) 10.399 1.616 ( 1.893 1.093 -8.668) 8.940 1.747 ( 3.654 2.110 -6.932) 8.115 1.766 ( -4.036 -2.330 1.887) 5.028 2.295 ( 9.824 5.672 5.339) 12.537 2.886 ( -0.751 -0.434 1.883) 2.073 3.124 ( -2.416 -1.395 4.959) 5.690 3.418 ( -3.561 -2.056 5.496) 6.863 3.678 ( -5.346 -3.086 4.001) 7.356 3.834 ( 5.427 3.133 -1.723) 6.499 4.280 ( 0.223 0.128 -8.673) 8.677======================= Grid point 216 (30/144) =======================q-point: ( 0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( 2.433 1.405 7.132) 7.665 1.292 ( -0.523 -0.302 -0.069) 0.608 1.668 ( -3.892 -2.247 1.497) 4.737 1.764 ( 9.838 5.680 -8.814) 14.378 1.826 ( 3.534 2.041 -7.415) 8.463 2.455 ( 4.579 2.644 0.057) 5.287 2.819 ( -4.949 -2.857 2.293) 6.157 3.069 ( -2.376 -1.372 7.919) 8.381 3.322 ( -4.690 -2.708 7.856) 9.542 3.645 ( 2.554 1.475 3.255) 4.392 3.936 ( 3.509 2.026 -1.352) 4.271 4.233 ( -4.581 -2.645 -6.126) 8.093======================= Grid point 217 (31/144) =======================q-point: ( 0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( 2.497 1.441 7.457) 7.995 1.275 ( 0.319 0.184 3.966) 3.983 1.584 ( -3.234 -1.867 2.287) 4.379 1.909 ( 3.905 2.255 -6.948) 8.283 1.991 ( 9.069 5.236 -6.858) 12.517 2.525 ( 2.564 1.480 -5.279) 6.052 2.700 ( -4.775 -2.757 3.739) 6.662 3.013 ( -2.727 -1.574 9.393) 9.906 3.211 ( -5.318 -3.070 6.571) 8.994 3.777 ( 8.519 4.918 4.785) 10.939 3.989 ( 1.033 0.597 -3.107) 3.328 4.077 ( -8.778 -5.068 -2.572) 10.457======================= Grid point 218 (32/144) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( 0.796 0.460 7.735) 7.790 1.328 ( 4.117 2.377 9.068) 10.239 1.537 ( -0.564 -0.325 1.404) 1.548 1.994 ( 3.405 1.966 -5.272) 6.577 2.132 ( 3.077 1.777 -2.194) 4.176 2.598 ( 4.118 2.378 -10.487) 11.515 2.640 ( -0.206 -0.119 3.777) 3.784 2.953 ( -2.388 -1.379 9.709) 10.093 3.087 ( -5.596 -3.231 6.493) 9.160 3.825 ( -11.623 -6.711 -4.081) 14.028 3.953 ( 3.600 2.079 1.619) 4.461 4.056 ( 6.322 3.650 1.662) 7.487======================= Grid point 220 (33/144) =======================q-point: (-0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( -0.952 -0.550 8.086) 8.161 1.412 ( 2.154 1.244 8.075) 8.449 1.581 ( 4.624 2.669 2.669) 5.969 2.041 ( 0.343 0.198 -3.465) 3.488 2.127 ( -3.177 -1.834 -0.198) 3.673 2.680 ( 1.413 0.816 -8.384) 8.541 2.695 ( 4.906 2.832 2.488) 6.187 2.918 ( -0.593 -0.342 8.430) 8.458 2.982 ( -2.625 -1.516 4.498) 5.425 3.589 ( -8.267 -4.773 -2.573) 9.887 3.950 ( -1.938 -1.119 -1.107) 2.496 4.244 ( 8.133 4.695 1.283) 9.478======================= Grid point 221 (34/144) =======================q-point: (-0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -1.629 -0.940 8.306) 8.516 1.415 ( -2.052 -1.185 3.615) 4.322 1.686 ( 2.851 1.646 1.596) 3.658 2.008 ( -3.034 -1.752 -2.085) 4.077 2.031 ( -3.681 -2.125 1.598) 4.541 2.575 ( -10.302 -5.948 4.171) 12.605 2.831 ( 6.158 3.555 -0.048) 7.111 2.922 ( 0.965 0.557 6.829) 6.919 3.030 ( 6.336 3.658 -4.115) 8.394 3.493 ( -0.454 -0.262 -1.710) 1.788 3.887 ( -3.543 -2.045 -1.690) 4.426 4.385 ( 4.261 2.460 -0.699) 4.969======================= Grid point 222 (35/144) =======================q-point: (-0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -2.098 -1.211 8.020) 8.378 1.294 ( -9.032 -5.215 1.294) 10.509 1.679 ( -2.077 -1.199 -4.392) 5.004 1.919 ( -4.578 -2.643 -1.350) 5.456 2.017 ( 1.239 0.715 5.728) 5.904 2.285 ( -14.381 -8.303 9.198) 18.982 2.890 ( -0.413 -0.239 2.207) 2.258 2.997 ( 4.606 2.660 1.138) 5.439 3.210 ( 8.862 5.117 -5.232) 11.493 3.526 ( 2.110 1.218 -1.318) 2.770 3.807 ( -2.891 -1.669 -1.491) 3.656 4.435 ( 0.328 0.189 -2.280) 2.311======================= Grid point 223 (36/144) =======================q-point: (-0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( -4.338 -2.504 7.651) 9.145 1.039 ( -12.765 -7.370 1.232) 14.791 1.637 ( -1.726 -0.997 -5.968) 6.292 1.812 ( -4.932 -2.848 -1.112) 5.803 1.863 ( -16.921 -9.769 9.753) 21.837 2.118 ( 1.044 0.603 8.711) 8.794 2.860 ( -2.037 -1.176 2.928) 3.756 3.069 ( 1.646 0.950 -1.156) 2.224 3.357 ( 1.528 0.882 -2.563) 3.111 3.565 ( 3.214 1.856 -5.545) 6.673 3.794 ( 1.448 0.836 -0.962) 1.929 4.416 ( -1.384 -0.799 -2.223) 2.738======================= Grid point 224 (37/144) =======================q-point: (-0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( -8.365 -4.829 8.312) 12.743 0.758 ( -12.046 -6.955 4.718) 14.688 1.413 ( -20.860 -12.044 11.795) 26.820 1.618 ( -1.679 -0.969 -2.816) 3.418 1.705 ( -4.434 -2.560 -1.266) 5.274 2.161 ( 2.361 1.363 6.916) 7.434 2.808 ( -2.348 -1.356 3.207) 4.199 3.077 ( -0.536 -0.309 -1.256) 1.400 3.273 ( -6.581 -3.800 -0.527) 7.618 3.687 ( 5.760 3.325 -7.813) 10.261 3.793 ( -4.013 -2.317 -9.063) 10.179 4.417 ( 2.749 1.587 2.965) 4.344======================= Grid point 225 (38/144) =======================q-point: (-0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.505 ( -10.637 -6.141 10.450) 16.126 0.507 ( -10.415 -6.013 11.402) 16.573 0.951 ( -18.354 -10.597 23.209) 31.430 1.586 ( -1.536 -0.887 -4.663) 4.989 1.619 ( -3.226 -1.862 -1.907) 4.185 2.241 ( 5.906 3.410 7.058) 9.815 2.763 ( -1.593 -0.920 3.388) 3.855 3.062 ( -0.488 -0.282 -0.305) 0.641 3.124 ( -6.196 -3.577 -0.722) 7.191 3.496 ( -24.947 -14.403 -22.262) 36.406 3.792 ( 3.176 1.833 -6.492) 7.456 4.560 ( 9.211 5.318 7.576) 13.058======================= Grid point 227 (39/144) =======================q-point: ( 0.07 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.636 ( 4.260 10.775 8.279) 14.241 0.695 ( 4.465 12.973 6.661) 15.252 1.296 ( 13.351 19.391 14.981) 27.905 1.590 ( -0.608 2.101 -4.374) 4.890 1.669 ( 0.969 3.848 -2.425) 4.651 2.131 ( -5.652 -2.769 6.065) 8.740 2.813 ( 2.022 3.727 2.912) 5.144 3.087 ( 3.027 -0.336 0.287) 3.059 3.262 ( 5.708 7.680 -0.138) 9.569 3.737 ( -0.904 -4.612 -7.260) 8.648 3.791 ( 8.787 7.847 -14.051) 18.337 4.390 ( -8.409 -5.781 5.693) 11.685======================= Grid point 228 (40/144) =======================q-point: ( 0.14 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.855 ( 8.813 10.584 3.296) 14.162 0.860 ( 1.047 10.965 3.837) 11.664 1.598 ( -0.061 0.186 -3.629) 3.634 1.635 ( 6.041 8.144 2.503) 10.444 1.778 ( 7.029 9.037 0.018) 11.449 2.032 ( -2.445 -0.604 7.291) 7.714 2.883 ( 0.807 5.414 2.410) 5.981 3.139 ( 2.966 -0.536 1.415) 3.330 3.420 ( 3.912 5.200 -0.055) 6.508 3.689 ( 1.393 -3.037 -5.395) 6.346 3.888 ( -0.203 -4.789 1.063) 4.910 4.244 ( -3.807 0.556 -5.134) 6.415======================= Grid point 229 (41/144) =======================q-point: ( 0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( -2.532 9.421 4.173) 10.611 1.122 ( 10.087 9.871 -1.312) 14.174 1.579 ( -0.207 -2.636 -6.693) 7.196 1.736 ( 0.996 4.329 -0.903) 4.533 1.853 ( -4.055 3.275 -1.697) 5.482 2.169 ( 11.584 6.100 7.886) 15.283 2.935 ( -1.108 5.365 2.226) 5.913 3.159 ( -1.017 0.588 2.616) 2.867 3.446 ( -1.766 -1.291 1.131) 2.462 3.752 ( -5.001 -3.561 5.710) 8.384 3.764 ( 4.157 1.483 -1.828) 4.777 4.246 ( 1.917 -1.195 -9.095) 9.371======================= Grid point 230 (42/144) =======================q-point: ( 0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( -3.032 9.306 3.668) 10.452 1.320 ( 1.597 6.097 -0.351) 6.312 1.594 ( 6.963 -1.782 -9.140) 11.627 1.723 ( -3.484 -0.813 3.845) 5.252 1.875 ( 0.077 8.323 -7.153) 10.974 2.387 ( 7.655 4.204 2.957) 9.221 2.940 ( -4.564 4.992 1.993) 7.052 3.111 ( -5.004 0.445 4.221) 6.561 3.396 ( -3.440 0.735 6.991) 7.826 3.637 ( -2.194 -1.205 3.036) 3.935 3.883 ( 4.898 1.984 -1.039) 5.385 4.240 ( -0.187 -4.079 -7.075) 8.169======================= Grid point 231 (43/144) =======================q-point: ( 0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -2.340 8.668 2.699) 9.375 1.329 ( -3.099 4.246 2.903) 6.005 1.626 ( -3.978 -1.137 3.299) 5.291 1.772 ( 10.060 -0.353 -8.050) 12.889 1.984 ( 2.711 8.614 -6.613) 11.193 2.508 ( 3.020 3.343 -2.178) 5.004 2.877 ( -9.561 7.183 1.918) 12.112 3.026 ( -3.769 -1.569 6.670) 7.820 3.329 ( -7.215 3.269 7.617) 10.990 3.687 ( 6.734 2.938 4.263) 8.494 3.957 ( 2.756 0.012 -1.769) 3.275 4.149 ( -5.166 -5.494 -4.344) 8.703======================= Grid point 232 (44/144) =======================q-point: ( 0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -2.313 6.513 2.301) 7.284 1.356 ( -0.450 7.970 8.423) 11.605 1.553 ( -2.893 -1.009 2.838) 4.177 1.918 ( 7.162 0.231 -7.519) 10.386 2.103 ( 3.118 3.917 -3.284) 5.987 2.579 ( 1.809 3.809 -6.192) 7.492 2.795 ( -9.108 10.153 1.947) 13.778 2.961 ( -2.522 -0.667 7.203) 7.661 3.224 ( -8.891 3.495 7.105) 11.905 3.875 ( 9.097 4.953 4.143) 11.156 3.937 ( -7.388 -6.158 -6.368) 11.535 4.013 ( -0.321 -0.932 2.007) 2.236======================= Grid point 233 (45/144) =======================q-point: (-0.50 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -3.139 5.468 3.481) 7.202 1.441 ( -0.912 8.110 11.028) 13.719 1.533 ( 2.585 0.165 1.453) 2.970 2.009 ( 3.356 -0.490 -5.602) 6.548 2.141 ( -0.303 -0.965 -0.455) 1.109 2.631 ( 1.298 -0.172 -3.180) 3.440 2.793 ( -3.558 11.531 -2.849) 12.399 2.946 ( -1.697 6.011 5.093) 8.059 3.110 ( -8.708 4.295 7.835) 12.477 3.699 ( -10.851 -6.096 -3.033) 12.810 3.958 ( -0.276 -1.117 -0.372) 1.209 4.134 ( 9.458 3.674 2.346) 10.414======================= Grid point 234 (46/144) =======================q-point: (-0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -4.608 5.479 4.776) 8.606 1.452 ( -2.341 1.939 4.615) 5.526 1.632 ( 4.766 2.310 3.897) 6.576 2.004 ( -1.158 -3.986 -1.160) 4.310 2.093 ( -3.547 -0.893 -0.900) 3.767 2.594 ( -2.240 -7.322 1.743) 7.853 2.876 ( 0.101 10.547 -4.532) 11.480 3.009 ( -4.513 8.798 5.255) 11.197 3.042 ( -2.187 9.146 3.218) 9.939 3.517 ( -4.437 -2.637 -1.879) 5.493 3.917 ( -2.366 -2.229 -1.310) 3.505 4.300 ( 7.188 0.632 0.376) 7.226======================= Grid point 235 (47/144) =======================q-point: (-0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( -5.426 5.532 5.508) 9.507 1.389 ( -6.411 -1.870 1.665) 6.882 1.670 ( 0.259 -3.387 -2.871) 4.448 1.951 ( -0.987 -2.084 3.633) 4.303 2.025 ( -2.917 0.087 0.680) 2.997 2.399 ( -10.138 -10.291 5.752) 15.549 2.968 ( -3.481 8.181 1.185) 8.969 2.999 ( 0.685 5.114 2.065) 5.557 3.178 ( 3.035 11.600 -3.541) 12.502 3.503 ( 2.133 1.772 -0.718) 2.864 3.842 ( -3.523 -2.488 -1.504) 4.568 4.381 ( 3.977 -3.122 -1.603) 5.305======================= Grid point 236 (48/144) =======================q-point: (-0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -6.877 4.209 5.598) 9.815 1.190 ( -12.062 -5.432 0.086) 13.229 1.634 ( 0.002 -2.911 -5.540) 6.258 1.872 ( -5.340 -2.518 -0.739) 5.950 2.021 ( -3.287 -0.012 6.729) 7.489 2.101 ( -9.116 -9.627 8.901) 15.969 2.948 ( -5.259 4.876 3.288) 7.890 3.068 ( 0.815 3.204 -0.492) 3.342 3.345 ( 4.510 7.940 -5.252) 10.534 3.565 ( 0.490 3.514 -1.160) 3.733 3.780 ( -0.255 -1.027 -0.555) 1.195 4.382 ( 1.515 -5.381 -2.947) 6.319======================= Grid point 237 (49/144) =======================q-point: (-0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( -10.760 -0.816 5.446) 12.088 0.932 ( -12.324 -3.262 2.247) 12.945 1.609 ( -1.731 -1.323 -6.531) 6.885 1.685 ( -15.733 -6.687 10.029) 19.820 1.778 ( -8.402 -1.263 0.633) 8.520 2.089 ( 3.977 -3.114 7.026) 8.653 2.889 ( -5.628 2.215 2.947) 6.728 3.087 ( -0.673 1.277 -0.471) 1.519 3.392 ( -6.245 2.445 -1.303) 6.832 3.625 ( 4.557 3.639 -6.643) 8.840 3.821 ( 1.769 2.680 -2.102) 3.838 4.350 ( 2.069 -5.595 -1.505) 6.152======================= Grid point 242 (50/144) =======================q-point: ( 0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( 4.951 7.429 4.009) 9.786 1.093 ( 3.423 13.003 -2.419) 13.662 1.586 ( -2.322 -0.677 -5.927) 6.402 1.799 ( -0.797 8.081 1.143) 8.200 1.952 ( -2.460 6.688 2.243) 7.471 2.054 ( 7.362 4.787 9.013) 12.584 2.994 ( 1.428 5.159 2.618) 5.959 3.130 ( 3.951 -0.467 1.183) 4.151 3.449 ( 0.433 -2.734 -4.677) 5.434 3.667 ( 6.992 0.524 -0.213) 7.015 3.780 ( -1.469 -4.369 2.126) 5.076 4.264 ( -5.161 0.995 -5.475) 7.589======================= Grid point 243 (51/144) =======================q-point: ( 0.21 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.129 ( -1.990 9.191 0.970) 9.454 1.317 ( 7.668 9.833 -3.389) 12.921 1.531 ( -1.828 -2.021 -6.281) 6.846 1.811 ( -5.128 3.776 6.990) 9.455 1.953 ( -0.692 6.239 -4.777) 7.888 2.286 ( 9.688 6.147 5.492) 12.720 3.019 ( -2.144 1.720 2.184) 3.510 3.197 ( 1.137 3.741 1.394) 4.151 3.423 ( -0.127 -0.282 -0.831) 0.887 3.687 ( -3.205 -2.279 4.904) 6.286 3.819 ( 5.636 3.271 -0.045) 6.516 4.197 ( -1.618 -3.476 -6.609) 7.641======================= Grid point 244 (52/144) =======================q-point: ( 0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -3.566 10.042 -2.319) 10.905 1.422 ( -2.849 3.535 0.212) 4.546 1.595 ( 9.882 1.980 -7.945) 12.833 1.739 ( -6.765 3.401 7.940) 10.971 2.025 ( 1.238 6.265 -5.497) 8.426 2.469 ( 6.167 4.039 1.706) 7.567 2.975 ( -2.821 -1.150 1.221) 3.282 3.210 ( -6.715 8.832 -0.708) 11.117 3.462 ( -0.329 5.914 6.899) 9.093 3.637 ( -0.387 1.508 3.659) 3.976 3.913 ( 2.562 1.183 -0.138) 2.825 4.134 ( -0.479 -6.432 -5.105) 8.226======================= Grid point 245 (53/144) =======================q-point: ( 0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( -4.727 8.647 -5.223) 11.153 1.430 ( 0.053 4.455 4.197) 6.120 1.661 ( -7.430 5.419 8.630) 12.612 1.779 ( 9.305 1.303 -8.364) 12.579 2.097 ( 1.683 2.753 -3.386) 4.677 2.575 ( 3.077 1.975 0.026) 3.656 2.921 ( -2.668 0.603 -1.754) 3.250 3.174 ( -9.411 13.113 0.620) 16.152 3.435 ( -9.825 7.806 7.214) 14.474 3.763 ( 9.535 4.856 4.668) 11.674 3.929 ( 0.235 -3.156 -3.181) 4.488 4.044 ( -3.625 -4.634 -0.722) 5.927======================= Grid point 246 (54/144) =======================q-point: ( 0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.198 ( -4.225 7.785 -4.215) 9.809 1.491 ( 2.430 1.752 2.772) 4.082 1.606 ( -6.775 8.940 10.766) 15.548 1.921 ( 6.357 0.193 -7.661) 9.957 2.127 ( 0.787 -0.710 -0.725) 1.284 2.603 ( 0.913 -3.202 2.738) 4.311 2.917 ( -1.833 6.472 -7.919) 10.390 3.168 ( -7.528 15.325 1.675) 17.156 3.333 ( -11.088 9.097 7.375) 16.127 3.812 ( -8.409 -5.907 -3.728) 10.931 3.938 ( 2.187 0.084 1.379) 2.587 4.016 ( 6.927 1.939 3.420) 7.965======================= Grid point 248 (55/144) =======================q-point: (-0.50 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( -4.487 7.529 -2.395) 9.086 1.505 ( -0.974 -0.505 1.479) 1.842 1.625 ( -1.053 6.173 7.972) 10.138 1.975 ( 0.867 -2.044 -2.459) 3.313 2.120 ( -0.652 -0.715 -0.157) 0.980 2.557 ( -0.834 -5.942 3.603) 6.999 2.962 ( -1.147 6.690 -9.634) 11.785 3.193 ( -5.472 9.044 1.800) 10.723 3.284 ( -8.869 17.959 6.233) 20.977 3.602 ( -9.168 -3.278 -0.971) 9.784 3.920 ( -0.734 -2.619 -0.497) 2.765 4.173 ( 7.798 -0.270 1.769) 8.001======================= Grid point 249 (56/144) =======================q-point: (-0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -5.668 6.827 -0.129) 8.874 1.469 ( -3.699 -0.008 0.823) 3.790 1.628 ( -0.446 -3.956 -1.688) 4.324 1.945 ( -0.999 -1.173 6.996) 7.163 2.083 ( -3.252 -0.527 -1.807) 3.758 2.448 ( -5.734 -6.422 3.440) 9.271 3.008 ( 1.338 3.095 -5.115) 6.126 3.159 ( -7.575 8.207 4.155) 11.916 3.333 ( -4.919 12.759 -1.707) 13.780 3.517 ( -1.191 5.137 1.789) 5.568 3.871 ( -2.407 -2.152 -0.981) 3.375 4.257 ( 5.596 -5.124 -0.570) 7.609======================= Grid point 250 (57/144) =======================q-point: (-0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( -6.649 4.721 1.968) 8.389 1.335 ( -10.556 -3.420 -1.886) 11.255 1.584 ( 1.445 -4.335 -5.535) 7.178 1.916 ( -1.866 -3.021 6.181) 7.128 2.015 ( -2.254 -1.973 0.674) 3.070 2.244 ( -11.806 -3.340 5.374) 13.395 3.050 ( 0.143 0.192 1.469) 1.488 3.124 ( -4.668 6.961 1.653) 8.543 3.378 ( 0.196 6.038 -6.017) 8.527 3.604 ( 1.644 8.543 3.446) 9.358 3.798 ( -3.720 -1.542 -0.843) 4.114 4.275 ( 3.858 -6.758 -3.152) 8.396======================= Grid point 258 (58/144) =======================q-point: ( 0.21 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 3.182 5.406 -1.188) 6.384 1.482 ( 5.744 4.716 -4.499) 8.688 1.514 ( -5.092 2.609 -4.445) 7.245 1.893 ( -4.418 4.589 10.619) 12.383 2.061 ( 0.551 4.252 -3.860) 5.769 2.402 ( 5.374 5.266 3.754) 8.409 3.015 ( -2.326 -0.609 -2.082) 3.181 3.282 ( 5.663 4.160 0.955) 7.091 3.443 ( 4.439 2.336 -1.367) 5.199 3.667 ( 3.323 -0.176 4.466) 5.570 3.874 ( 4.670 1.751 0.361) 5.000 4.133 ( -7.420 -2.377 -3.133) 8.398======================= Grid point 259 (59/144) =======================q-point: ( 0.29 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( -2.023 7.807 -6.129) 10.130 1.462 ( -1.742 1.226 0.322) 2.154 1.631 ( 7.256 1.336 -6.410) 9.773 1.873 ( -5.715 9.415 10.387) 15.139 2.097 ( 0.551 1.087 -3.291) 3.510 2.508 ( 4.449 -1.070 4.169) 6.190 2.987 ( -2.209 3.835 -5.619) 7.153 3.353 ( -1.307 4.668 -4.098) 6.348 3.605 ( 5.871 8.279 5.845) 11.712 3.701 ( -0.165 4.568 3.677) 5.866 3.938 ( -2.071 1.612 1.818) 3.192 4.007 ( -0.365 -6.205 -2.777) 6.808======================= Grid point 260 (60/144) =======================q-point: ( 0.36 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( -5.178 8.219 -7.829) 12.476 1.475 ( 0.989 0.925 2.379) 2.737 1.728 ( 3.016 -0.804 -2.471) 3.981 1.901 ( -2.583 11.391 4.927) 12.677 2.105 ( 0.767 -1.023 -1.271) 1.802 2.527 ( 2.446 -6.429 5.786) 8.988 3.021 ( -1.582 8.734 -9.202) 12.786 3.354 ( -3.469 4.138 -3.911) 6.667 3.638 ( -9.212 11.937 5.035) 15.897 3.851 ( -0.982 -0.554 1.248) 1.681 3.866 ( 5.649 2.208 1.431) 6.231 3.977 ( -0.634 -2.689 2.099) 3.469======================= Grid point 261 (61/144) =======================q-point: (-0.57 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -4.786 7.942 -6.564) 11.360 1.493 ( 0.671 -0.381 1.117) 1.358 1.716 ( -2.696 -1.069 1.045) 3.083 1.975 ( -0.491 6.426 1.036) 6.527 2.109 ( 0.627 -0.720 1.450) 1.736 2.492 ( 1.739 -6.502 5.478) 8.678 3.064 ( -3.434 6.659 -10.071) 12.553 3.330 ( -2.996 3.547 -3.682) 5.926 3.612 ( -9.262 14.971 4.496) 18.169 3.739 ( -8.169 -0.602 0.481) 8.206 3.900 ( -0.729 -2.833 1.264) 3.187 4.045 ( 6.788 -0.447 3.171) 7.505======================= Grid point 262 (62/144) =======================q-point: (-0.50 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( -5.287 5.687 -4.625) 9.038 1.494 ( 0.159 -0.464 -0.773) 0.915 1.631 ( -4.141 -4.200 -2.106) 6.263 1.973 ( -3.309 -0.132 7.805) 8.479 2.107 ( -0.347 -0.896 -1.110) 1.468 2.466 ( -0.810 -1.654 4.066) 4.463 3.033 ( -2.837 0.195 -7.295) 7.830 3.327 ( -3.424 5.151 -3.347) 7.033 3.537 ( -10.670 4.086 2.518) 11.700 3.662 ( -5.228 9.481 3.878) 11.501 3.882 ( -0.242 0.572 -0.308) 0.693 4.108 ( 5.161 -6.441 0.969) 8.311======================= Grid point 273 (63/144) =======================q-point: ( 0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.463 ( 3.395 2.761 -2.488) 5.034 1.484 ( -0.776 2.020 -3.988) 4.538 1.655 ( 0.216 1.199 -5.178) 5.319 2.057 ( 1.634 8.254 8.386) 11.880 2.085 ( -1.217 -1.220 -1.019) 2.002 2.433 ( -0.616 -5.485 5.740) 7.963 3.110 ( 1.692 7.450 -8.923) 11.747 3.377 ( 0.917 -1.817 -7.465) 7.738 3.763 ( 8.703 6.623 4.719) 11.911 3.780 ( 0.554 3.955 2.584) 4.757 3.909 ( 3.868 -3.154 0.485) 5.014 3.973 ( -7.140 0.815 3.232) 7.880======================= Grid point 274 (64/144) =======================q-point: ( 0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( -0.492 0.740 1.838) 2.041 1.518 ( -3.784 6.549 -7.551) 10.687 1.666 ( 3.117 -4.944 -6.466) 8.716 2.061 ( -0.461 0.704 -0.346) 0.910 2.150 ( -3.609 8.999 7.181) 12.065 2.370 ( 3.664 -8.607 6.625) 11.463 3.196 ( -3.126 7.891 -9.655) 12.856 3.345 ( 0.937 -3.855 -8.141) 9.056 3.804 ( -1.607 3.800 1.498) 4.389 3.866 ( -6.366 3.316 2.973) 7.769 3.901 ( 0.455 0.110 3.458) 3.490 3.944 ( 3.718 -1.104 3.729) 5.380======================= Grid point 422 (65/144) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( 0.000 0.000 13.330) 13.330 0.663 ( 0.000 0.000 13.330) 13.330 1.379 ( 0.000 0.000 29.157) 29.157 1.477 ( -0.000 0.000 -5.100) 5.100 1.477 ( 0.000 0.000 -5.100) 5.100 2.464 ( 0.000 -0.000 -4.747) 4.747 2.835 ( 0.000 0.000 4.885) 4.885 2.835 ( 0.000 0.000 4.885) 4.885 3.076 ( 0.000 -0.000 0.078) 0.078 3.076 ( 0.000 0.000 0.078) 0.078 3.665 ( 0.000 -0.000 -8.190) 8.190 4.768 ( 0.000 -0.000 2.395) 2.395======================= Grid point 423 (66/144) =======================q-point: ( 0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.750 ( 6.948 4.011 12.702) 15.023 0.756 ( 5.826 3.364 12.436) 14.139 1.449 ( 6.411 3.702 12.316) 14.369 1.450 ( -0.262 -0.151 -5.218) 5.227 1.560 ( 4.375 2.526 5.730) 7.639 2.321 ( -6.652 -3.841 2.852) 8.193 2.847 ( 1.200 0.693 4.412) 4.624 3.111 ( 1.836 1.060 -0.208) 2.130 3.129 ( 6.680 3.857 -0.211) 7.716 3.200 ( 21.444 12.381 -7.844) 25.974 3.638 ( -2.036 -1.175 -8.174) 8.505 4.654 ( -9.572 -5.526 3.892) 11.718======================= Grid point 424 (67/144) =======================q-point: ( 0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( 5.069 2.927 10.518) 12.037 0.912 ( 6.533 3.772 11.862) 14.057 1.468 ( 1.857 1.072 -5.953) 6.328 1.527 ( -0.214 -0.124 -8.353) 8.357 1.753 ( 11.550 6.668 15.761) 20.646 2.218 ( -2.408 -1.390 7.143) 7.665 2.884 ( 1.948 1.125 3.726) 4.352 3.154 ( 1.896 1.095 -0.498) 2.246 3.313 ( 9.153 5.285 0.008) 10.569 3.551 ( 1.935 1.117 -10.689) 10.920 3.674 ( 12.519 7.228 -9.161) 17.114 4.381 ( -13.966 -8.063 4.899) 16.854======================= Grid point 425 (68/144) =======================q-point: ( 0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( 7.691 4.440 5.186) 10.284 1.021 ( 3.263 1.884 11.788) 12.376 1.490 ( -2.444 -1.411 -7.740) 8.238 1.528 ( 3.218 1.858 -6.559) 7.539 1.919 ( 1.544 0.891 8.894) 9.071 2.251 ( 5.742 3.315 8.186) 10.534 2.924 ( 1.428 0.825 2.907) 3.342 3.191 ( 1.284 0.741 0.399) 1.535 3.467 ( 3.065 1.769 0.445) 3.567 3.597 ( 5.832 3.367 -8.005) 10.460 3.936 ( 7.746 4.472 -4.103) 9.841 4.066 ( -12.508 -7.221 0.172) 14.444======================= Grid point 426 (69/144) =======================q-point: ( 0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( 1.989 1.148 12.038) 12.256 1.204 ( 8.479 4.895 1.073) 9.849 1.451 ( 0.202 0.116 -6.573) 6.577 1.602 ( 3.299 1.905 -6.730) 7.733 1.878 ( -3.701 -2.137 8.393) 9.418 2.390 ( 4.994 2.883 3.171) 6.581 2.934 ( -0.768 -0.443 2.432) 2.589 3.210 ( 0.503 0.291 2.815) 2.875 3.520 ( 2.586 1.493 3.295) 4.447 3.738 ( 1.097 0.633 -5.987) 6.119 3.763 ( -6.211 -3.586 2.485) 7.590 4.106 ( 4.195 2.422 -6.296) 7.944======================= Grid point 427 (70/144) =======================q-point: ( 0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 2.420 1.397 11.983) 12.304 1.320 ( 2.679 1.547 2.433) 3.936 1.572 ( 9.541 5.509 -6.116) 12.601 1.677 ( 3.524 2.034 -6.640) 7.787 1.786 ( -3.875 -2.237 7.241) 8.512 2.453 ( 0.833 0.481 -0.677) 1.176 2.888 ( -3.134 -1.809 3.616) 5.115 3.213 ( -0.364 -0.210 5.238) 5.254 3.469 ( -7.665 -4.425 5.298) 10.315 3.689 ( 5.476 3.161 -0.042) 6.323 3.843 ( 2.693 1.555 -5.975) 6.736 4.144 ( -0.719 -0.415 -1.889) 2.063======================= Grid point 428 (71/144) =======================q-point: ( 0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( 2.089 1.206 11.127) 11.386 1.403 ( 5.337 3.081 7.052) 9.366 1.654 ( -3.354 -1.937 3.750) 5.392 1.764 ( 4.283 2.473 -6.535) 8.195 1.852 ( 10.199 5.888 -4.476) 12.598 2.439 ( -1.789 -1.033 -3.529) 4.089 2.813 ( -3.114 -1.798 5.974) 6.972 3.192 ( -1.517 -0.876 6.894) 7.113 3.308 ( -6.323 -3.651 2.463) 7.706 3.830 ( 2.252 1.300 -6.128) 6.657 3.883 ( 4.394 2.537 1.865) 5.405 4.089 ( -3.436 -1.984 1.567) 4.266======================= Grid point 429 (72/144) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.206 ( 0.502 0.290 10.107) 10.124 1.551 ( 6.418 3.705 10.461) 12.820 1.578 ( -1.929 -1.114 2.429) 3.296 1.857 ( 3.665 2.116 -7.111) 8.275 2.063 ( 7.285 4.206 -3.561) 9.135 2.392 ( -1.649 -0.952 -8.727) 8.932 2.770 ( -0.405 -0.234 7.282) 7.297 3.150 ( -1.997 -1.153 8.141) 8.462 3.188 ( -4.344 -2.508 3.064) 5.878 3.743 ( -7.161 -4.135 -3.585) 9.013 3.990 ( -1.050 -0.606 2.145) 2.464 4.085 ( 6.570 3.793 0.754) 7.624======================= Grid point 431 (73/144) =======================q-point: (-0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( -1.018 -0.588 9.529) 9.602 1.516 ( -2.298 -1.326 1.800) 3.206 1.701 ( 4.050 2.338 6.770) 8.228 1.909 ( 0.730 0.422 -8.112) 8.156 2.117 ( -1.835 -1.060 0.469) 2.170 2.428 ( 4.917 2.839 -13.485) 14.632 2.798 ( 2.790 1.611 6.200) 6.987 3.111 ( -1.413 -0.816 8.703) 8.855 3.113 ( -2.601 -1.502 6.203) 6.892 3.574 ( -6.535 -3.773 0.918) 7.601 3.936 ( -3.028 -1.748 -0.131) 3.499 4.238 ( 5.833 3.368 -1.665) 6.939======================= Grid point 432 (74/144) =======================q-point: (-0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( -1.812 -1.046 9.240) 9.474 1.456 ( -3.780 -2.182 0.258) 4.372 1.671 ( -6.198 -3.579 -3.685) 8.050 1.890 ( -2.256 -1.303 -8.350) 8.747 2.107 ( 2.040 1.178 6.608) 7.015 2.526 ( 1.762 1.017 -9.149) 9.373 2.877 ( 3.730 2.153 3.520) 5.562 3.062 ( -1.249 -0.721 7.034) 7.180 3.086 ( -0.893 -0.515 7.929) 7.996 3.506 ( 0.743 0.429 2.631) 2.767 3.857 ( -3.977 -2.296 -1.145) 4.733 4.328 ( 2.089 1.206 -4.407) 5.024======================= Grid point 433 (75/144) =======================q-point: (-0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( -2.465 -1.423 8.965) 9.406 1.300 ( -10.132 -5.850 -0.590) 11.715 1.545 ( -3.582 -2.068 -7.385) 8.464 1.819 ( -3.872 -2.236 -7.775) 8.969 2.167 ( 2.243 1.295 8.225) 8.623 2.446 ( -8.368 -4.831 3.055) 10.134 2.944 ( 1.825 1.054 2.438) 3.223 3.067 ( -0.766 -0.442 4.974) 5.052 3.115 ( 5.912 3.413 -1.661) 7.026 3.552 ( 1.161 0.670 3.399) 3.654 3.778 ( -2.090 -1.207 -1.211) 2.701 4.339 ( -0.662 -0.382 -6.368) 6.414======================= Grid point 434 (76/144) =======================q-point: (-0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( -4.210 -2.431 8.934) 10.171 1.066 ( -9.638 -5.565 2.013) 11.310 1.490 ( -1.961 -1.132 -7.452) 7.788 1.724 ( -4.485 -2.590 -6.978) 8.690 2.117 ( -10.255 -5.921 12.526) 17.237 2.278 ( -2.169 -1.253 5.514) 6.056 2.948 ( -1.251 -0.722 4.904) 5.112 3.057 ( -0.224 -0.130 -0.001) 0.259 3.270 ( 6.261 3.615 -5.194) 8.902 3.504 ( -3.836 -2.215 -0.079) 4.430 3.758 ( -2.283 -1.318 -2.263) 3.474 4.342 ( 2.334 1.348 -4.111) 4.916======================= Grid point 435 (77/144) =======================q-point: (-0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.891 ( -6.245 -3.605 8.290) 10.987 0.924 ( -6.905 -3.986 9.690) 12.548 1.441 ( -2.556 -1.476 -6.470) 7.112 1.625 ( -4.286 -2.474 -6.247) 7.969 1.819 ( -13.920 -8.037 17.532) 23.785 2.281 ( 1.179 0.681 3.544) 3.797 2.905 ( -2.300 -1.328 5.564) 6.165 3.053 ( -0.086 -0.050 -1.214) 1.218 3.272 ( -5.840 -3.372 0.171) 6.746 3.516 ( 3.830 2.212 -7.494) 8.702 3.598 ( -11.359 -6.558 -8.665) 15.720 4.469 ( 8.368 4.831 1.945) 9.856======================= Grid point 436 (78/144) =======================q-point: (-0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( -6.384 -3.686 12.467) 14.483 0.757 ( -7.090 -4.093 11.527) 14.138 1.389 ( -1.405 -0.811 4.962) 5.221 1.538 ( -3.374 -1.948 -5.564) 6.792 1.557 ( -8.594 -4.962 13.858) 17.044 2.341 ( 4.856 2.804 1.473) 5.798 2.858 ( -1.702 -0.983 5.213) 5.571 3.057 ( 0.480 0.277 -0.393) 0.680 3.102 ( -10.487 -6.054 -1.060) 12.155 3.234 ( -15.785 -9.113 -5.812) 19.131 3.627 ( 3.396 1.961 -8.245) 9.130 4.666 ( 8.013 4.626 3.448) 9.874======================= Grid point 438 (79/144) =======================q-point: ( 0.07 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( 2.205 4.830 10.760) 11.999 0.893 ( 4.582 8.911 10.590) 14.579 1.433 ( 2.102 1.131 -5.577) 6.067 1.570 ( -0.989 4.520 -6.683) 8.128 1.710 ( 4.820 13.216 18.053) 22.887 2.260 ( -3.825 -1.922 4.789) 6.423 2.892 ( 0.843 3.555 4.293) 5.637 3.088 ( 4.164 -0.893 -0.354) 4.273 3.260 ( 5.667 7.326 -0.114) 9.262 3.501 ( 7.700 12.304 -10.820) 18.104 3.589 ( 2.289 -1.468 -7.878) 8.334 4.492 ( -8.723 -9.908 3.891) 13.762======================= Grid point 439 (80/144) =======================q-point: ( 0.14 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( 4.373 4.509 6.587) 9.102 1.037 ( 2.713 7.342 9.709) 12.471 1.461 ( 0.727 -0.923 -7.159) 7.255 1.591 ( -1.733 5.859 -6.892) 9.210 1.923 ( 3.682 9.831 11.593) 15.640 2.213 ( 0.714 0.725 8.418) 8.480 2.945 ( 0.290 4.933 3.141) 5.855 3.153 ( 3.756 -0.499 -0.407) 3.811 3.412 ( 4.870 2.066 -0.625) 5.327 3.551 ( 3.191 1.531 -7.293) 8.106 3.810 ( 10.640 4.972 -7.270) 13.813 4.217 ( -12.810 -7.708 2.231) 15.115======================= Grid point 440 (81/144) =======================q-point: ( 0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( 2.783 3.568 5.431) 7.069 1.155 ( 5.102 7.114 4.994) 10.078 1.441 ( -0.846 -1.632 -5.959) 6.236 1.639 ( -0.473 7.540 -6.859) 10.204 1.954 ( -5.176 2.891 9.285) 11.016 2.321 ( 6.756 3.552 5.948) 9.676 2.986 ( -1.590 5.217 2.157) 5.865 3.192 ( 1.550 -0.766 0.348) 1.763 3.469 ( 3.981 -0.855 0.880) 4.166 3.685 ( 5.933 5.177 -5.230) 9.453 3.886 ( -8.412 -6.273 6.340) 12.260 4.036 ( 3.227 1.219 -9.802) 10.391======================= Grid point 441 (82/144) =======================q-point: ( 0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( 0.756 1.436 6.619) 6.815 1.335 ( 4.842 7.450 1.825) 9.070 1.444 ( 4.487 0.013 -4.547) 6.388 1.716 ( 0.581 8.500 -7.059) 11.064 1.868 ( -6.791 1.393 9.169) 11.495 2.435 ( 3.085 2.142 1.163) 3.932 2.984 ( -4.625 4.958 1.742) 7.000 3.193 ( 0.435 -2.413 3.160) 4.000 3.543 ( 1.559 1.756 6.340) 6.761 3.678 ( -6.249 -1.411 0.137) 6.408 3.806 ( 3.603 2.737 -5.807) 7.362 4.112 ( 3.540 -1.539 -3.925) 5.505======================= Grid point 442 (83/144) =======================q-point: ( 0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 2.244 -0.081 6.679) 7.046 1.426 ( 0.783 7.083 5.551) 9.033 1.599 ( 9.659 0.541 -5.722) 11.239 1.763 ( -6.478 1.755 6.426) 9.292 1.840 ( 3.422 9.744 -5.357) 11.634 2.468 ( -0.968 1.463 -1.987) 2.651 2.933 ( -6.812 5.158 2.765) 8.981 3.163 ( -0.188 -3.833 5.656) 6.835 3.450 ( -9.442 2.441 3.355) 10.313 3.759 ( 7.704 4.007 1.130) 8.757 3.857 ( 1.203 -0.132 -4.955) 5.101 4.111 ( -1.121 -2.473 0.130) 2.718======================= Grid point 443 (84/144) =======================q-point: ( 0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.163 ( 2.738 -0.889 7.075) 7.639 1.526 ( 3.435 5.010 6.201) 8.680 1.660 ( -5.998 5.348 6.886) 10.582 1.763 ( 7.147 -1.183 -6.305) 9.604 2.012 ( 5.631 7.668 -4.363) 10.466 2.448 ( -3.153 2.776 -5.741) 7.114 2.870 ( -6.155 4.864 4.015) 8.812 3.122 ( -0.835 -2.192 7.070) 7.449 3.330 ( -8.532 3.838 2.832) 9.775 3.805 ( -3.831 -2.701 -5.681) 7.365 3.955 ( 7.011 3.763 3.431) 8.665 4.054 ( -1.513 -1.251 1.693) 2.592======================= Grid point 444 (85/144) =======================q-point: (-0.50 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.188 ( 1.220 -0.898 6.918) 7.082 1.556 ( -1.985 -0.945 1.973) 2.953 1.685 ( 0.647 7.055 9.063) 11.504 1.858 ( 4.922 -0.648 -7.672) 9.138 2.125 ( 1.270 1.406 -0.274) 1.915 2.450 ( -1.163 7.087 -11.196) 13.302 2.830 ( -2.552 2.218 4.332) 5.495 3.104 ( -1.391 2.710 7.883) 8.451 3.241 ( -6.802 4.737 4.342) 9.357 3.664 ( -8.068 -3.463 -0.358) 8.788 3.963 ( -2.359 -1.896 0.914) 3.162 4.157 ( 7.183 3.020 -0.094) 7.792======================= Grid point 445 (86/144) =======================q-point: (-0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( -0.768 -0.056 6.791) 6.834 1.504 ( -3.319 -0.350 1.027) 3.491 1.691 ( -2.509 -4.894 -0.772) 5.553 1.911 ( 0.314 0.888 -6.415) 6.484 2.115 ( -1.244 1.630 4.231) 4.702 2.526 ( 0.802 4.994 -9.539) 10.797 2.834 ( 2.056 0.266 2.988) 3.636 3.120 ( -2.033 5.375 6.009) 8.314 3.192 ( -6.441 7.308 7.314) 12.181 3.526 ( -3.960 -0.774 2.567) 4.783 3.896 ( -3.238 -2.304 -0.618) 4.022 4.272 ( 4.603 -0.343 -2.814) 5.406======================= Grid point 446 (87/144) =======================q-point: (-0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.164 ( -2.512 0.908 6.893) 7.392 1.408 ( -7.994 -3.401 0.268) 8.692 1.557 ( -3.136 -6.822 -7.085) 10.323 1.872 ( -4.041 -0.860 -7.742) 8.775 2.151 ( 1.751 2.963 8.349) 9.031 2.498 ( -4.723 -5.132 0.665) 7.006 2.918 ( 4.677 4.222 -2.309) 6.710 3.116 ( -3.403 2.498 5.350) 6.815 3.172 ( -4.584 9.720 4.299) 11.575 3.540 ( 2.332 3.756 3.689) 5.758 3.813 ( -3.764 -2.176 -1.320) 4.543 4.303 ( 1.925 -4.038 -5.373) 6.991======================= Grid point 447 (88/144) =======================q-point: (-0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( -5.361 -0.519 5.888) 7.980 1.193 ( -9.810 -4.450 1.472) 10.872 1.490 ( -0.453 -2.878 -7.269) 7.831 1.779 ( -4.990 -2.245 -7.286) 9.112 2.196 ( -0.524 1.770 8.597) 8.793 2.300 ( -8.193 -9.580 8.178) 15.026 3.006 ( -1.668 5.108 0.088) 5.374 3.083 ( -1.799 1.187 2.595) 3.373 3.237 ( 2.473 7.548 -2.778) 8.415 3.579 ( -4.104 2.818 1.865) 5.317 3.767 ( 0.344 0.191 -0.553) 0.678 4.281 ( 2.179 -5.579 -6.085) 8.538======================= Grid point 448 (89/144) =======================q-point: (-0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.957 ( -7.135 -3.681 5.173) 9.550 1.048 ( -7.903 0.200 8.156) 11.359 1.462 ( -0.965 -1.148 -7.395) 7.546 1.669 ( -4.640 -3.437 -6.690) 8.837 1.997 ( -14.404 -5.712 14.247) 21.050 2.238 ( 2.116 -2.356 6.167) 6.933 2.967 ( -4.835 0.881 4.042) 6.363 3.080 ( -1.405 2.702 -0.543) 3.094 3.345 ( -0.183 3.834 -3.344) 5.091 3.508 ( -2.976 2.131 -3.550) 5.099 3.736 ( -7.143 0.352 -5.375) 8.947 4.323 ( 9.022 -3.374 -0.697) 9.658======================= Grid point 453 (90/144) =======================q-point: ( 0.14 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.069 ( 2.504 9.377 0.800) 9.738 1.154 ( 1.938 4.427 6.187) 7.850 1.451 ( -1.226 0.118 -6.194) 6.315 1.722 ( -0.362 7.026 -6.974) 9.906 2.106 ( -6.307 8.048 9.981) 14.289 2.246 ( 5.741 3.313 8.338) 10.651 3.054 ( 0.881 5.674 2.122) 6.122 3.131 ( 3.743 -2.486 -1.699) 4.804 3.372 ( 5.033 -3.408 -1.231) 6.202 3.644 ( 6.319 6.042 -1.925) 8.952 3.819 ( 4.392 -4.063 0.776) 6.033 4.137 ( -9.909 -0.092 -5.432) 11.300======================= Grid point 454 (91/144) =======================q-point: ( 0.21 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( -2.935 6.066 0.814) 6.788 1.266 ( 7.489 4.801 -0.977) 8.949 1.441 ( -0.481 1.469 -1.634) 2.250 1.791 ( 0.264 7.714 -7.242) 10.584 2.034 ( -8.299 5.188 10.719) 14.515 2.390 ( 5.441 3.937 3.813) 7.723 3.083 ( -2.154 1.933 3.069) 4.218 3.155 ( 1.948 -1.420 -4.290) 4.921 3.470 ( 7.304 1.612 4.305) 8.630 3.755 ( -0.907 -0.469 0.038) 1.022 3.824 ( 1.050 2.609 1.709) 3.291 4.038 ( -0.871 -0.693 -7.636) 7.717======================= Grid point 455 (92/144) =======================q-point: ( 0.29 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( -2.542 3.815 0.106) 4.586 1.447 ( 8.146 3.397 -3.157) 9.374 1.469 ( 1.592 2.693 1.365) 3.413 1.885 ( 1.896 8.020 -6.904) 10.750 1.944 ( -8.915 6.402 10.450) 15.155 2.488 ( 1.838 3.614 -0.010) 4.054 3.029 ( -2.667 -3.731 2.912) 5.432 3.172 ( -0.850 2.860 -2.473) 3.875 3.613 ( 1.020 5.504 6.495) 8.574 3.695 ( -0.566 2.762 1.791) 3.340 3.858 ( -1.677 2.901 -4.961) 5.987 4.059 ( 4.023 -3.501 -1.434) 5.523======================= Grid point 456 (93/144) =======================q-point: ( 0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.151 ( -0.676 3.071 0.960) 3.288 1.517 ( 1.599 2.197 4.057) 4.883 1.612 ( 8.661 -0.005 -6.720) 10.962 1.870 ( -8.533 9.346 9.691) 15.940 2.004 ( 3.693 6.154 -4.399) 8.418 2.531 ( -1.369 5.427 -3.173) 6.433 2.939 ( -2.380 -5.549 1.817) 6.305 3.184 ( -2.391 5.336 0.054) 5.847 3.548 ( -10.533 7.784 3.401) 13.531 3.826 ( -0.650 0.720 -3.880) 3.999 3.863 ( 7.411 3.368 3.481) 8.854 4.063 ( -0.463 -2.305 1.479) 2.777======================= Grid point 457 (94/144) =======================q-point: ( 0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( 0.220 2.302 1.614) 2.820 1.547 ( 0.831 -0.505 2.680) 2.851 1.720 ( 4.782 -3.240 -6.037) 8.355 1.855 ( -4.331 10.991 6.530) 13.499 2.109 ( 2.988 3.169 0.172) 4.359 2.563 ( -2.388 7.913 -6.541) 10.540 2.850 ( -1.734 -5.026 1.224) 5.455 3.196 ( -2.291 5.011 0.588) 5.541 3.457 ( -10.343 10.811 4.495) 15.623 3.758 ( -5.490 -1.421 -1.291) 5.815 3.982 ( -1.443 -1.237 2.618) 3.235 4.068 ( 6.113 2.448 1.432) 6.739======================= Grid point 459 (95/144) =======================q-point: (-0.50 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.197 ( -0.080 1.881 1.586) 2.462 1.536 ( -1.021 -1.119 1.500) 2.132 1.689 ( -2.549 -5.950 -3.041) 7.152 1.918 ( 0.540 5.113 -1.791) 5.444 2.159 ( -0.619 3.223 4.404) 5.492 2.590 ( -2.316 3.804 -4.393) 6.255 2.808 ( 0.875 -0.097 -1.133) 1.435 3.196 ( -1.761 2.125 -0.666) 2.839 3.429 ( -8.385 15.001 6.342) 18.319 3.630 ( -7.954 0.566 3.034) 8.531 3.920 ( -2.450 -2.531 0.499) 3.558 4.182 ( 5.026 -0.891 -0.780) 5.164======================= Grid point 460 (96/144) =======================q-point: (-0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( -1.003 2.001 1.797) 2.871 1.494 ( -3.904 -0.839 1.641) 4.318 1.538 ( -4.989 -9.368 -5.992) 12.189 1.928 ( -2.809 0.329 -6.481) 7.071 2.171 ( -0.745 2.690 7.946) 8.422 2.530 ( -4.558 -3.945 2.179) 6.410 2.891 ( 4.480 6.066 -4.086) 8.577 3.183 ( -1.754 1.087 -0.896) 2.250 3.401 ( -9.958 9.754 6.903) 15.554 3.586 ( -1.566 8.489 3.928) 9.484 3.853 ( -3.136 -1.878 -0.770) 3.736 4.211 ( 2.730 -6.094 -3.485) 7.532======================= Grid point 461 (97/144) =======================q-point: (-0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.197 ( -3.074 2.287 2.831) 4.764 1.295 ( -9.618 -7.634 -1.903) 12.426 1.468 ( -0.603 -2.167 -4.162) 4.731 1.846 ( -5.355 -1.992 -7.451) 9.389 2.180 ( 0.904 -2.475 9.549) 9.906 2.378 ( -8.133 -3.887 6.026) 10.842 3.035 ( 4.504 6.353 -4.101) 8.801 3.144 ( -3.860 -0.068 0.687) 3.921 3.346 ( -5.516 7.463 3.879) 10.059 3.681 ( 0.171 10.159 3.699) 10.813 3.776 ( -3.470 -1.505 -1.368) 4.022 4.173 ( 2.031 -8.896 -6.073) 10.961======================= Grid point 469 (98/144) =======================q-point: ( 0.21 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( -0.925 1.988 -2.177) 3.090 1.388 ( 1.383 7.875 -4.554) 9.201 1.482 ( 0.623 2.492 1.798) 3.136 1.920 ( 1.633 5.118 -6.856) 8.710 2.136 ( -5.496 4.970 9.881) 12.351 2.480 ( 2.963 5.140 2.920) 6.613 2.997 ( 0.200 -6.942 0.139) 6.946 3.189 ( 1.081 1.706 -6.284) 6.601 3.537 ( 9.571 5.120 6.834) 12.827 3.739 ( 1.723 -0.100 2.335) 2.904 3.881 ( 7.948 0.736 0.288) 7.988 4.047 ( -9.211 2.704 -4.723) 10.698======================= Grid point 470 (99/144) =======================q-point: ( 0.29 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( -2.669 4.834 -3.763) 6.683 1.490 ( 5.352 1.409 -5.248) 7.627 1.519 ( 0.621 2.185 2.896) 3.681 1.999 ( 2.630 3.599 -4.887) 6.614 2.097 ( -6.878 8.721 9.589) 14.673 2.570 ( 2.466 3.713 1.107) 4.592 2.918 ( -2.107 -4.884 -0.534) 5.346 3.222 ( 1.188 0.632 -7.466) 7.587 3.744 ( 0.561 7.323 5.118) 8.952 3.760 ( 5.882 3.517 3.190) 7.559 3.924 ( -8.372 3.012 -2.604) 9.271 3.999 ( 5.540 -1.480 1.429) 5.910======================= Grid point 471 (100/144) =======================q-point: ( 0.36 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.238 ( -2.712 5.737 -3.250) 7.130 1.537 ( 0.201 0.249 2.693) 2.712 1.589 ( 6.418 -2.489 -6.967) 9.794 2.033 ( -3.456 3.078 0.108) 4.629 2.117 ( -0.399 9.453 7.037) 11.792 2.625 ( 1.393 0.235 2.212) 2.625 2.853 ( -2.811 0.920 -5.322) 6.088 3.231 ( 0.229 -1.392 -6.918) 7.060 3.732 ( -7.061 9.433 3.432) 12.273 3.830 ( -4.818 1.345 -0.786) 5.063 3.952 ( 6.259 4.115 4.168) 8.572 4.027 ( 0.266 -1.148 2.180) 2.478======================= Grid point 472 (101/144) =======================q-point: (-0.57 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -2.360 4.812 -3.007) 6.145 1.533 ( -0.214 -1.039 1.342) 1.711 1.629 ( 2.423 -5.798 -5.873) 8.601 2.000 ( -3.429 3.416 -0.278) 4.849 2.203 ( 0.009 6.752 7.113) 9.807 2.615 ( 0.324 -4.297 4.973) 6.580 2.844 ( -2.682 5.892 -9.490) 11.487 3.212 ( 0.097 -2.037 -6.316) 6.637 3.715 ( -7.738 13.130 4.398) 15.863 3.765 ( -5.523 2.108 1.513) 6.102 3.942 ( -3.577 -2.407 2.616) 5.043 4.094 ( 4.444 -0.584 1.359) 4.683======================= Grid point 473 (102/144) =======================q-point: (-0.50 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -1.792 2.638 -2.982) 4.366 1.505 ( -1.345 -2.936 -1.920) 3.757 1.557 ( -3.683 -5.079 -1.178) 6.384 1.981 ( -2.585 1.658 -4.200) 5.203 2.214 ( -2.567 -0.347 7.914) 8.327 2.567 ( -2.762 -1.950 4.240) 5.423 2.882 ( 2.175 4.237 -5.624) 7.370 3.203 ( -0.298 0.129 -6.517) 6.525 3.654 ( -10.511 5.551 6.306) 13.456 3.736 ( -4.521 9.027 3.100) 10.561 3.882 ( -1.550 0.438 0.212) 1.625 4.108 ( 1.702 -6.956 -0.932) 7.222======================= Grid point 484 (103/144) =======================q-point: ( 0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 2.097 3.751 -5.519) 6.994 1.504 ( 0.048 0.197 -4.745) 4.749 1.548 ( -1.516 0.568 0.995) 1.900 2.036 ( 1.793 0.764 -2.257) 2.982 2.256 ( -0.718 6.987 8.584) 11.092 2.564 ( 0.059 -3.982 6.155) 7.331 2.917 ( 1.482 4.317 -8.530) 9.675 3.191 ( -0.232 -3.210 -9.256) 9.800 3.805 ( 2.186 1.879 1.066) 3.073 3.892 ( 5.902 6.319 5.614) 10.309 3.919 ( 1.895 -0.893 0.479) 2.149 4.036 ( -3.579 2.246 2.300) 4.810======================= Grid point 485 (104/144) =======================q-point: ( 0.36 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( -3.724 6.303 -5.972) 9.447 1.504 ( 2.777 -4.908 -7.027) 9.010 1.543 ( 0.990 -0.497 2.441) 2.681 2.046 ( -0.472 0.041 -0.877) 0.997 2.318 ( -3.444 9.344 8.021) 12.787 2.517 ( 3.170 -7.874 6.842) 10.903 2.978 ( -3.799 7.980 -10.240) 13.526 3.150 ( 2.476 -5.827 -9.459) 11.382 3.826 ( -0.902 1.466 0.737) 1.872 3.908 ( -3.351 4.044 1.279) 5.406 3.989 ( -2.230 0.746 4.315) 4.914 4.030 ( 2.534 0.220 3.453) 4.289======================= Grid point 633 (105/144) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( 0.000 0.000 6.630) 6.630 0.884 ( -0.000 0.000 6.630) 6.630 1.372 ( -0.000 -0.000 -3.825) 3.825 1.372 ( 0.000 -0.000 -3.825) 3.825 1.922 ( 0.000 0.000 21.989) 21.989 2.289 ( -0.000 0.000 -12.513) 12.513 2.926 ( 0.000 0.000 2.995) 2.995 2.926 ( 0.000 -0.000 2.995) 2.995 3.066 ( 0.000 0.000 -0.824) 0.824 3.066 ( 0.000 -0.000 -0.824) 0.824 3.528 ( 0.000 0.000 -3.884) 3.884 4.805 ( 0.000 0.000 0.938) 0.938======================= Grid point 634 (106/144) =======================q-point: ( 0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( 6.853 3.956 6.672) 10.350 0.976 ( 6.550 3.782 7.691) 10.787 1.356 ( -0.389 -0.225 -2.488) 2.528 1.358 ( -1.831 -1.057 -6.876) 7.194 1.968 ( 3.690 2.131 18.925) 19.399 2.276 ( -0.187 -0.108 -7.915) 7.918 2.933 ( 0.905 0.523 3.332) 3.492 3.085 ( 1.044 0.603 -2.172) 2.484 3.110 ( 13.628 7.868 -1.467) 15.805 3.131 ( 6.282 3.627 0.283) 7.260 3.497 ( -2.189 -1.264 -4.165) 4.873 4.710 ( -8.187 -4.727 1.427) 9.561======================= Grid point 635 (107/144) =======================q-point: ( 0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.089 ( 2.863 1.653 9.781) 10.325 1.144 ( 7.724 4.459 7.953) 11.950 1.325 ( -0.620 -0.358 -10.535) 10.559 1.356 ( 0.468 0.270 -3.021) 3.068 2.069 ( 4.668 2.695 13.157) 14.219 2.302 ( 2.464 1.422 -0.498) 2.888 2.959 ( 1.273 0.735 3.287) 3.601 3.117 ( 1.848 1.067 -3.120) 3.780 3.300 ( 7.352 4.244 -2.382) 8.817 3.377 ( 4.617 2.665 -2.986) 6.110 3.523 ( 9.827 5.674 -5.272) 12.512 4.464 ( -13.123 -7.577 2.707) 15.393======================= Grid point 636 (108/144) =======================q-point: ( 0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( 3.211 1.854 6.332) 7.338 1.281 ( 4.009 2.315 12.351) 13.190 1.322 ( 0.199 0.115 -7.166) 7.170 1.387 ( 2.722 1.572 -6.757) 7.453 2.136 ( 0.816 0.471 10.628) 10.669 2.369 ( 2.914 1.683 2.352) 4.106 2.980 ( 0.425 0.246 2.222) 2.275 3.169 ( 2.771 1.600 -2.470) 4.042 3.369 ( 1.815 1.048 -9.635) 9.860 3.512 ( 7.466 4.311 0.792) 8.657 3.788 ( 9.919 5.727 -6.006) 12.932 4.161 ( -12.674 -7.317 5.131) 15.508======================= Grid point 637 (109/144) =======================q-point: ( 0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.256 ( 6.461 3.730 3.337) 8.173 1.335 ( 1.552 0.896 11.125) 11.268 1.350 ( 3.076 1.776 -2.482) 4.333 1.469 ( 4.033 2.329 -4.965) 6.808 2.102 ( -3.709 -2.142 12.316) 13.040 2.412 ( 0.853 0.493 -1.329) 1.654 2.975 ( -0.821 -0.474 1.236) 1.558 3.231 ( 2.526 1.458 -0.953) 3.068 3.445 ( 4.540 2.621 -10.984) 12.171 3.655 ( 4.103 2.369 0.381) 4.753 3.790 ( -7.967 -4.600 -1.308) 9.292 4.070 ( 4.309 2.488 3.119) 5.873======================= Grid point 638 (110/144) =======================q-point: ( 0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.366 ( 1.279 0.739 8.865) 8.987 1.384 ( 5.343 3.085 3.273) 6.984 1.503 ( 9.704 5.603 -0.150) 11.206 1.560 ( 4.152 2.397 -2.854) 5.580 1.989 ( -5.755 -3.323 11.720) 13.473 2.409 ( -1.205 -0.696 -3.905) 4.145 2.947 ( -1.627 -0.940 1.493) 2.400 3.274 ( 1.154 0.666 0.339) 1.375 3.466 ( -6.396 -3.693 -7.628) 10.617 3.622 ( 2.204 1.273 -2.330) 3.451 3.811 ( 5.135 2.965 1.458) 6.106 4.144 ( 1.332 0.769 1.866) 2.418======================= Grid point 639 (111/144) =======================q-point: ( 0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( 0.711 0.410 7.239) 7.285 1.521 ( 6.871 3.967 2.958) 8.468 1.652 ( 3.850 2.223 -2.837) 5.274 1.689 ( 3.515 2.029 1.357) 4.279 1.904 ( 1.346 0.777 8.612) 8.751 2.351 ( -4.183 -2.415 -5.394) 7.240 2.911 ( -1.400 -0.809 2.599) 3.061 3.283 ( -0.222 -0.128 1.532) 1.553 3.309 ( -5.810 -3.354 -2.276) 7.084 3.689 ( 1.858 1.073 -5.293) 5.712 3.937 ( 6.109 3.527 1.545) 7.221 4.127 ( -2.541 -1.467 2.270) 3.710======================= Grid point 640 (112/144) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -0.267 -0.154 6.559) 6.566 1.637 ( -4.388 -2.534 3.049) 5.914 1.680 ( 6.408 3.700 0.600) 7.424 1.719 ( 1.876 1.083 -5.155) 5.592 2.058 ( 8.668 5.005 4.293) 10.891 2.224 ( -6.636 -3.832 -7.447) 10.686 2.892 ( -0.139 -0.080 3.410) 3.414 3.224 ( -1.732 -1.000 0.665) 2.108 3.270 ( -0.750 -0.433 2.994) 3.116 3.686 ( -2.062 -1.191 -1.516) 2.823 4.039 ( -3.095 -1.787 2.210) 4.202 4.082 ( 4.659 2.690 -0.938) 5.461======================= Grid point 642 (113/144) =======================q-point: (-0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( -1.226 -0.708 6.638) 6.788 1.534 ( -4.431 -2.558 0.432) 5.134 1.729 ( -0.917 -0.530 -8.283) 8.351 1.749 ( -3.091 -1.785 -2.235) 4.212 2.124 ( 0.621 0.358 -9.537) 9.564 2.224 ( 5.566 3.214 3.723) 7.428 2.905 ( 1.243 0.718 3.103) 3.419 3.229 ( 1.777 1.026 4.862) 5.278 3.252 ( -0.885 -0.511 4.344) 4.462 3.612 ( -3.834 -2.214 2.519) 5.093 3.943 ( -4.558 -2.632 0.512) 5.288 4.186 ( 3.410 1.969 -3.031) 4.970======================= Grid point 643 (114/144) =======================q-point: (-0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( -1.831 -1.057 7.089) 7.397 1.437 ( -4.541 -2.622 -1.736) 5.524 1.564 ( -10.507 -6.066 -5.195) 13.198 1.686 ( -2.749 -1.587 -10.449) 10.920 2.235 ( 6.713 3.876 -4.583) 9.004 2.309 ( 2.252 1.300 -1.149) 2.843 2.941 ( 1.814 1.048 1.979) 2.882 3.225 ( -1.690 -0.976 4.788) 5.171 3.255 ( -0.851 -0.491 10.393) 10.439 3.575 ( 1.913 1.105 3.131) 3.832 3.837 ( -4.887 -2.821 -0.888) 5.712 4.221 ( -0.259 -0.149 -5.087) 5.096======================= Grid point 644 (115/144) =======================q-point: (-0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( -8.514 -4.916 -0.319) 9.837 1.296 ( -2.414 -1.394 7.624) 8.117 1.398 ( -3.808 -2.198 -6.021) 7.455 1.615 ( -3.496 -2.019 -11.200) 11.905 2.323 ( 0.291 0.168 3.887) 3.901 2.360 ( 2.272 1.312 -7.785) 8.216 2.980 ( 1.552 0.896 0.838) 1.978 3.173 ( -3.015 -1.740 4.369) 5.586 3.207 ( -1.744 -1.007 9.596) 9.805 3.635 ( -1.261 -0.728 3.328) 3.632 3.762 ( 0.413 0.238 0.046) 0.479 4.190 ( -1.346 -0.777 -7.173) 7.340======================= Grid point 645 (116/144) =======================q-point: (-0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( -3.851 -2.224 4.933) 6.642 1.228 ( -3.943 -2.277 8.039) 9.239 1.334 ( -2.539 -1.466 -6.985) 7.575 1.533 ( -3.667 -2.117 -10.837) 11.634 2.304 ( -2.355 -1.359 -3.745) 4.628 2.328 ( -4.541 -2.622 6.352) 8.236 3.009 ( 1.028 0.593 -0.071) 1.189 3.095 ( -3.745 -2.162 3.943) 5.852 3.222 ( 2.946 1.701 2.443) 4.188 3.522 ( -6.443 -3.720 0.599) 7.464 3.723 ( -7.401 -4.273 0.004) 8.546 4.257 ( 8.171 4.718 -4.113) 10.293======================= Grid point 646 (117/144) =======================q-point: (-0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( -1.895 -1.094 10.745) 10.965 1.111 ( -6.450 -3.724 7.613) 10.651 1.281 ( -1.369 -0.791 -8.362) 8.510 1.458 ( -2.923 -1.688 -8.979) 9.593 2.150 ( -8.611 -4.972 11.884) 15.495 2.276 ( -1.314 -0.759 -4.205) 4.470 3.010 ( -2.826 -1.631 0.428) 3.291 3.032 ( 0.309 0.178 2.754) 2.777 3.265 ( -2.482 -1.433 -0.380) 2.891 3.407 ( -4.061 -2.345 -3.385) 5.784 3.472 ( -10.665 -6.157 -1.723) 12.434 4.492 ( 11.309 6.529 0.009) 13.058======================= Grid point 647 (118/144) =======================q-point: (-0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -6.163 -3.558 6.810) 9.850 0.985 ( -7.023 -4.055 7.748) 11.216 1.314 ( 3.361 1.940 -3.793) 5.426 1.405 ( -1.873 -1.082 -6.165) 6.534 1.983 ( -5.534 -3.195 18.764) 19.822 2.270 ( 0.822 0.475 -8.787) 8.839 2.952 ( -1.969 -1.137 2.549) 3.416 3.048 ( 0.775 0.448 0.252) 0.930 3.093 ( -12.316 -7.111 0.267) 14.224 3.160 ( -7.552 -4.360 -2.235) 9.002 3.491 ( 3.068 1.771 -3.675) 5.105 4.713 ( 7.697 4.444 1.066) 8.951======================= Grid point 649 (119/144) =======================q-point: ( 0.07 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( 2.202 3.319 9.486) 10.288 1.100 ( 4.838 7.758 7.868) 12.062 1.292 ( 1.131 -1.709 -6.841) 7.141 1.410 ( -1.966 3.220 -7.302) 8.220 2.070 ( 1.498 7.940 14.356) 16.474 2.279 ( 1.540 0.922 -3.844) 4.242 2.977 ( -0.156 3.547 3.234) 4.803 3.069 ( 2.918 -1.168 -1.361) 3.425 3.260 ( 5.438 7.290 0.335) 9.101 3.332 ( 5.060 11.433 -4.982) 13.458 3.462 ( 2.186 0.260 -3.380) 4.034 4.549 ( -7.416 -11.195 1.416) 13.503======================= Grid point 650 (120/144) =======================q-point: ( 0.14 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.098 ( 2.083 -0.181 7.970) 8.240 1.230 ( 2.745 2.338 4.848) 6.042 1.324 ( 2.400 2.276 -2.121) 3.929 1.423 ( -0.972 5.759 -8.256) 10.113 2.161 ( 0.234 6.320 9.662) 11.548 2.335 ( 3.015 1.988 2.253) 4.256 3.004 ( -0.840 3.038 2.277) 3.889 3.114 ( 3.663 -0.720 -2.982) 4.778 3.379 ( 0.545 0.658 -4.671) 4.749 3.436 ( 6.545 7.078 -0.533) 9.654 3.673 ( 10.615 8.385 -4.588) 14.284 4.276 ( -11.228 -11.099 2.558) 15.994======================= Grid point 651 (121/144) =======================q-point: ( 0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( 5.027 0.526 5.024) 7.126 1.255 ( 2.539 -1.989 0.403) 3.251 1.392 ( 0.975 4.757 4.385) 6.542 1.491 ( 0.747 7.572 -6.303) 9.880 2.179 ( -4.137 3.843 11.042) 12.402 2.396 ( 1.974 1.164 0.911) 2.466 3.008 ( -1.334 1.936 -0.423) 2.389 3.176 ( 4.043 -0.421 -1.585) 4.363 3.431 ( 2.441 4.924 -6.058) 8.180 3.601 ( 5.749 5.182 -0.594) 7.762 3.861 ( 0.024 1.091 -6.202) 6.298 4.020 ( -2.769 -6.119 6.045) 9.037======================= Grid point 652 (122/144) =======================q-point: ( 0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 4.554 -3.537 5.544) 7.999 1.353 ( 8.923 1.689 -0.241) 9.084 1.455 ( 0.618 6.133 4.388) 7.566 1.585 ( 1.667 8.132 -3.842) 9.147 2.102 ( -7.968 2.145 12.487) 14.967 2.423 ( -0.042 0.975 -2.581) 2.760 2.997 ( -2.527 2.251 -0.848) 3.489 3.228 ( 3.263 -1.951 0.030) 3.801 3.531 ( 0.889 5.994 -9.444) 11.221 3.662 ( -6.970 -0.939 1.094) 7.117 3.756 ( 3.390 1.370 0.683) 3.719 4.090 ( 5.554 -0.395 1.817) 5.857======================= Grid point 653 (123/144) =======================q-point: ( 0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 5.470 -4.680 6.054) 9.406 1.520 ( 8.405 -0.274 -1.129) 8.485 1.537 ( 2.372 6.325 3.964) 7.832 1.713 ( 3.047 9.173 -2.581) 10.004 1.986 ( -7.502 3.412 11.305) 13.990 2.408 ( -3.194 0.951 -4.048) 5.243 2.965 ( -3.394 1.749 -0.192) 3.823 3.243 ( 1.834 -3.516 1.651) 4.296 3.447 ( -9.784 2.834 -3.724) 10.846 3.677 ( 2.192 3.786 -4.612) 6.357 3.867 ( 6.028 2.847 2.066) 6.980 4.133 ( 0.591 -1.499 2.007) 2.573======================= Grid point 654 (124/144) =======================q-point: ( 0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( 4.522 -5.261 5.307) 8.734 1.610 ( 3.579 -0.906 0.745) 3.766 1.650 ( 5.224 1.081 -0.860) 5.404 1.773 ( -5.129 6.649 0.668) 8.424 2.019 ( 4.262 9.356 6.743) 12.295 2.327 ( -7.137 0.574 -6.218) 9.483 2.926 ( -2.299 0.591 0.939) 2.552 3.236 ( 0.723 -1.552 3.469) 3.869 3.341 ( -7.290 4.730 -1.558) 8.828 3.714 ( -1.030 1.478 -2.896) 3.410 4.005 ( 6.181 3.418 0.775) 7.105 4.089 ( -3.057 -2.167 2.032) 4.263======================= Grid point 655 (125/144) =======================q-point: (-0.50 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( 2.808 -5.341 4.263) 7.388 1.599 ( -2.484 -2.146 1.736) 3.714 1.691 ( 0.706 -3.524 -5.093) 6.234 1.794 ( -0.761 5.973 -0.746) 6.067 2.178 ( 0.731 2.907 3.202) 4.386 2.226 ( -3.191 8.362 -7.668) 11.785 2.908 ( -0.144 0.031 2.543) 2.547 3.239 ( 0.548 -0.978 4.103) 4.253 3.297 ( -4.416 7.413 1.565) 8.769 3.674 ( -4.368 0.167 1.145) 4.519 3.992 ( -4.417 -2.735 1.466) 5.398 4.135 ( 4.737 2.099 -1.882) 5.512======================= Grid point 656 (126/144) =======================q-point: (-0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.304 ( 1.489 -4.826 3.193) 5.975 1.522 ( -4.656 -0.669 0.774) 4.767 1.604 ( -5.091 -7.752 -5.261) 10.663 1.770 ( -5.335 0.971 -6.301) 8.313 2.201 ( 2.438 5.740 -3.591) 7.196 2.328 ( 0.418 7.466 -1.947) 7.727 2.920 ( 1.452 -0.120 3.809) 4.078 3.226 ( -0.099 -2.052 3.294) 3.882 3.332 ( -2.782 9.492 6.239) 11.695 3.598 ( -3.705 0.870 3.613) 5.247 3.889 ( -4.553 -2.936 -0.319) 5.427 4.197 ( 1.939 -1.157 -3.808) 4.427======================= Grid point 657 (127/144) =======================q-point: (-0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( -0.142 -3.887 2.334) 4.536 1.399 ( -7.304 -8.778 -4.193) 12.165 1.439 ( -5.504 0.987 0.954) 5.672 1.685 ( -5.271 0.153 -9.294) 10.686 2.311 ( 3.300 3.084 4.203) 6.170 2.375 ( -1.316 4.804 -8.648) 9.980 2.945 ( 1.956 -0.649 3.476) 4.041 3.195 ( -1.774 -1.254 2.872) 3.601 3.327 ( -6.968 6.794 8.988) 13.248 3.627 ( 3.148 4.306 3.799) 6.548 3.784 ( -4.160 -2.535 -1.478) 5.091 4.178 ( -0.461 -4.586 -5.870) 7.463======================= Grid point 658 (128/144) =======================q-point: (-0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( -5.284 -4.576 2.119) 7.304 1.281 ( -1.060 -2.549 2.073) 3.452 1.364 ( -4.381 0.440 -1.446) 4.634 1.593 ( -5.217 -1.100 -9.821) 11.175 2.334 ( -1.832 0.452 1.618) 2.486 2.372 ( -2.684 -0.587 -0.244) 2.758 2.984 ( 2.869 0.537 0.372) 2.942 3.139 ( -3.704 -0.804 1.923) 4.250 3.283 ( -4.792 6.371 6.127) 10.054 3.610 ( -6.865 -1.208 0.291) 6.976 3.773 ( -0.436 0.653 1.914) 2.069 4.148 ( 4.852 -3.387 -6.231) 8.593======================= Grid point 659 (129/144) =======================q-point: (-0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( -1.119 -1.540 7.299) 7.543 1.225 ( -5.452 0.322 7.413) 9.207 1.305 ( -2.508 -0.232 -6.404) 6.881 1.491 ( -4.289 -2.822 -9.618) 10.903 2.240 ( -7.044 -4.582 6.067) 10.364 2.313 ( -3.033 0.607 1.325) 3.364 3.034 ( 1.074 0.832 0.785) 1.569 3.062 ( -4.188 0.024 0.391) 4.206 3.302 ( -0.446 5.234 0.858) 5.322 3.465 ( -7.332 -2.505 -1.668) 7.926 3.643 ( -12.105 -2.403 -2.115) 12.521 4.312 ( 13.669 0.639 -0.836) 13.709======================= Grid point 664 (130/144) =======================q-point: ( 0.14 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 1.539 3.651 3.901) 5.560 1.235 ( -1.603 -0.592 -1.364) 2.186 1.392 ( 3.730 3.852 3.502) 6.404 1.554 ( 0.618 6.895 -8.180) 10.716 2.290 ( -2.265 6.226 5.864) 8.848 2.373 ( 2.272 1.820 3.234) 4.351 3.015 ( 0.709 -2.381 -3.458) 4.258 3.131 ( 1.803 2.668 1.112) 3.407 3.399 ( 6.403 2.158 2.305) 7.140 3.590 ( 3.545 8.039 -2.591) 9.160 3.807 ( 6.411 4.264 -1.045) 7.771 4.071 ( -9.773 -8.468 -1.055) 12.974======================= Grid point 665 (131/144) =======================q-point: ( 0.21 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -0.144 0.857 1.983) 2.166 1.252 ( 5.019 2.016 -0.798) 5.467 1.481 ( 2.263 4.219 4.369) 6.481 1.638 ( 1.290 7.324 -6.173) 9.665 2.266 ( -6.604 4.136 10.453) 13.038 2.425 ( 1.603 2.467 -0.760) 3.039 3.028 ( 1.825 -0.043 -5.447) 5.745 3.157 ( 0.786 -2.064 1.980) 2.966 3.541 ( 5.486 6.152 0.564) 8.263 3.711 ( 2.761 5.142 -1.760) 6.096 3.843 ( -11.466 -0.067 -2.698) 11.780 3.951 ( 9.055 -2.041 1.680) 9.433======================= Grid point 666 (132/144) =======================q-point: ( 0.29 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( 1.563 -0.643 3.096) 3.527 1.383 ( 7.453 1.243 -1.169) 7.646 1.552 ( 1.723 3.512 3.924) 5.541 1.749 ( 2.965 8.448 -4.568) 10.051 2.173 ( -8.583 4.735 10.571) 14.416 2.466 ( -0.772 3.798 -1.904) 4.318 3.029 ( -3.217 -0.157 -4.117) 5.227 3.147 ( 4.188 -5.734 0.967) 7.166 3.675 ( -7.292 8.434 -4.462) 12.009 3.692 ( -0.542 4.579 0.051) 4.612 3.799 ( 3.998 2.689 1.409) 5.020 4.063 ( 5.989 -2.014 1.663) 6.533======================= Grid point 667 (133/144) =======================q-point: ( 0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 2.535 -1.496 3.421) 4.513 1.503 ( 6.573 -1.559 -2.291) 7.133 1.604 ( 1.879 0.909 2.853) 3.535 1.880 ( 1.591 7.747 -3.335) 8.583 2.113 ( -4.641 8.696 9.981) 14.028 2.460 ( -5.063 4.764 -3.583) 7.821 2.945 ( -2.417 -4.557 -1.760) 5.451 3.178 ( 3.568 -2.959 -0.215) 4.641 3.578 ( -10.662 10.026 -0.476) 14.643 3.752 ( -0.825 3.647 -2.699) 4.611 3.930 ( 6.890 3.883 1.786) 8.108 4.098 ( 0.288 -1.888 2.018) 2.778======================= Grid point 668 (134/144) =======================q-point: ( 0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 2.188 -2.393 2.550) 4.125 1.557 ( 2.794 -3.833 -2.706) 5.461 1.635 ( 2.146 -1.689 0.327) 2.751 1.915 ( -4.285 5.932 -0.521) 7.336 2.195 ( 1.915 8.007 6.695) 10.611 2.408 ( -7.070 8.233 -7.032) 12.932 2.883 ( 0.432 -4.648 0.990) 4.772 3.195 ( 2.046 -3.445 -0.247) 4.014 3.523 ( -8.930 13.102 1.658) 15.942 3.748 ( -2.868 2.083 -0.039) 3.545 4.037 ( -3.193 -1.788 2.325) 4.336 4.075 ( 4.508 2.173 -0.696) 5.053======================= Grid point 670 (135/144) =======================q-point: (-0.50 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 1.447 -2.702 1.170) 3.281 1.527 ( -0.839 -5.706 -3.336) 6.663 1.624 ( -1.515 -2.311 -0.270) 2.776 1.871 ( -5.608 2.105 -2.144) 6.362 2.252 ( -1.439 5.244 0.702) 5.483 2.435 ( -2.212 10.966 -5.062) 12.279 2.873 ( 2.729 -2.718 4.442) 5.879 3.182 ( 1.260 -4.374 -0.535) 4.583 3.534 ( -6.251 14.856 3.602) 16.515 3.697 ( -5.439 2.201 2.904) 6.547 3.936 ( -4.699 -2.996 0.732) 5.621 4.147 ( 2.402 -1.254 -2.338) 3.579======================= Grid point 671 (136/144) =======================q-point: (-0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 1.019 -2.491 -0.415) 2.723 1.414 ( -4.835 -7.652 -4.379) 10.055 1.549 ( -5.230 0.074 3.123) 6.092 1.779 ( -6.060 0.071 -6.444) 8.846 2.299 ( 1.552 3.786 2.021) 4.563 2.472 ( -3.515 5.517 -5.059) 8.269 2.913 ( 2.318 0.893 5.253) 5.811 3.169 ( 2.146 -3.672 -0.660) 4.304 3.549 ( -9.017 9.862 6.683) 14.941 3.661 ( -1.077 6.863 2.857) 7.511 3.834 ( -4.398 -2.400 -1.189) 5.149 4.127 ( -0.131 -6.361 -4.055) 7.545======================= Grid point 672 (137/144) =======================q-point: (-0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( 0.188 -1.242 -1.104) 1.673 1.246 ( -5.629 -5.901 -1.569) 8.305 1.467 ( -5.374 1.340 3.765) 6.697 1.675 ( -5.845 -1.201 -7.915) 9.913 2.347 ( 0.929 0.001 5.762) 5.836 2.429 ( -4.341 0.024 -2.595) 5.057 2.959 ( 1.315 3.035 -0.346) 3.325 3.170 ( 0.050 -1.550 0.790) 1.740 3.464 ( -8.578 6.048 6.067) 12.123 3.728 ( -6.894 0.530 -1.521) 7.079 3.768 ( 3.403 6.494 3.073) 7.950 4.043 ( 0.453 -9.143 -5.826) 10.851======================= Grid point 680 (138/144) =======================q-point: ( 0.21 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.195 ( -1.447 1.209 -1.070) 2.168 1.322 ( 2.035 4.643 -1.514) 5.291 1.553 ( 1.976 3.201 3.853) 5.385 1.773 ( 2.937 6.646 -5.815) 9.307 2.313 ( -3.270 1.133 5.842) 6.790 2.503 ( 1.425 4.856 -0.596) 5.096 2.998 ( 5.672 -4.261 -0.413) 7.107 3.096 ( -5.471 -2.617 -1.950) 6.370 3.664 ( 7.991 6.310 4.493) 11.129 3.759 ( -0.086 1.604 -0.441) 1.666 3.895 ( 10.369 -1.239 1.399) 10.536 3.952 ( -8.925 6.489 -3.927) 11.712======================= Grid point 681 (139/144) =======================q-point: ( 0.29 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.200 ( -0.279 2.123 0.337) 2.168 1.397 ( 4.129 0.205 -2.419) 4.790 1.593 ( 0.593 0.884 2.735) 2.935 1.898 ( 3.733 6.638 -3.517) 8.389 2.278 ( -4.589 6.073 6.844) 10.236 2.564 ( -0.537 5.743 -0.834) 5.828 2.938 ( -3.720 -8.101 0.478) 8.927 3.073 ( 4.146 -2.203 -5.019) 6.873 3.774 ( -1.331 3.624 0.140) 3.863 3.853 ( 5.833 7.473 1.699) 9.631 3.871 ( -6.810 5.497 -1.316) 8.850 4.030 ( 5.993 -0.738 1.650) 6.260======================= Grid point 682 (140/144) =======================q-point: ( 0.36 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( -0.449 2.044 0.464) 2.143 1.457 ( 4.329 -3.187 -3.543) 6.439 1.601 ( 0.647 -0.634 1.846) 2.056 1.993 ( 0.546 3.645 -1.851) 4.124 2.291 ( -2.643 9.321 7.314) 12.139 2.592 ( -4.147 8.216 -3.504) 9.848 2.820 ( -0.820 -7.292 0.009) 7.338 3.105 ( 3.622 -5.042 -3.903) 7.334 3.779 ( -4.886 8.180 1.065) 9.587 3.817 ( -4.464 4.155 -0.677) 6.136 4.014 ( 5.237 4.331 0.975) 6.865 4.067 ( -0.502 -1.170 1.901) 2.288======================= Grid point 683 (141/144) =======================q-point: (-0.57 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( -0.745 1.268 -0.037) 1.471 1.467 ( 1.514 -5.225 -4.228) 6.890 1.607 ( 0.852 -1.025 1.109) 1.733 1.981 ( -4.352 1.469 -0.706) 4.647 2.339 ( -2.301 6.672 3.961) 8.093 2.597 ( -4.809 8.975 -5.037) 11.360 2.783 ( 3.500 -4.161 2.897) 6.161 3.102 ( 2.555 -5.742 -3.387) 7.139 3.778 ( -6.107 10.610 1.348) 12.316 3.794 ( -2.782 3.639 1.386) 4.786 3.996 ( -5.313 -1.962 2.129) 6.050 4.100 ( 2.127 -0.359 -0.830) 2.312======================= Grid point 684 (142/144) =======================q-point: (-0.50 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( -0.794 -0.054 -0.778) 1.113 1.411 ( -2.009 -4.804 -3.716) 6.397 1.598 ( -1.183 -0.684 2.099) 2.504 1.893 ( -6.842 0.563 -2.998) 7.491 2.334 ( -2.274 1.638 2.344) 3.654 2.580 ( -4.434 2.495 -2.384) 5.619 2.868 ( 6.077 3.739 4.188) 8.273 3.087 ( 1.853 -4.685 -4.282) 6.612 3.753 ( -4.752 3.238 2.538) 6.285 3.800 ( -6.515 10.091 3.337) 12.466 3.886 ( -3.795 -0.572 -0.038) 3.838 4.073 ( -1.285 -6.463 -2.186) 6.943======================= Grid point 695 (143/144) =======================q-point: ( 0.29 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 1.282 2.505 -1.210) 3.063 1.393 ( -0.870 -0.548 -3.479) 3.628 1.595 ( -0.409 -0.320 1.563) 1.647 1.996 ( 2.435 3.393 -1.190) 4.342 2.399 ( 1.046 5.945 4.387) 7.462 2.655 ( 0.770 1.851 1.159) 2.316 2.799 ( -0.272 -3.958 -1.368) 4.196 3.023 ( -1.632 -3.032 -5.685) 6.647 3.821 ( 1.209 1.564 0.399) 2.016 3.927 ( 0.933 0.394 0.190) 1.031 3.983 ( 4.808 5.575 2.639) 7.821 4.062 ( -0.666 2.839 0.251) 2.927======================= Grid point 696 (144/144) =======================q-point: ( 0.36 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.58e-05 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( -2.289 3.935 -1.749) 4.877 1.382 ( 2.649 -4.224 -3.491) 6.086 1.590 ( 0.282 -0.374 1.341) 1.421 2.031 ( -0.601 0.753 -0.468) 1.071 2.463 ( -3.447 7.843 4.930) 9.885 2.638 ( 2.975 -6.161 3.880) 7.865 2.798 ( -4.491 7.423 -5.799) 10.435 2.984 ( 3.898 -6.964 -5.269) 9.563 3.838 ( -0.668 1.067 0.291) 1.292 3.926 ( -2.128 3.331 0.435) 3.977 4.059 ( -2.315 0.616 2.132) 3.208 4.075 ( 1.365 1.349 0.729) 2.053=================== 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 3/16464 10.0 113.407 113.407 90.819 -0.000 -0.000 -0.000 3/16464 20.0 19.291 19.291 17.192 -0.000 -0.000 -0.000 3/16464 30.0 9.112 9.112 8.528 -0.000 -0.000 -0.000 3/16464 40.0 5.913 5.913 5.650 -0.000 -0.000 -0.000 3/16464 50.0 4.446 4.446 4.277 -0.000 -0.000 -0.000 3/16464 60.0 3.608 3.608 3.473 -0.000 0.000 -0.000 3/16464 70.0 3.058 3.058 2.940 -0.000 0.000 -0.000 3/16464 80.0 2.664 2.664 2.557 -0.000 0.000 -0.000 3/16464 90.0 2.365 2.365 2.266 -0.000 0.000 -0.000 3/16464 100.0 2.129 2.129 2.036 -0.000 0.000 -0.000 3/16464 110.0 1.937 1.937 1.849 -0.000 0.000 -0.000 3/16464 120.0 1.777 1.777 1.695 -0.000 0.000 -0.000 3/16464 130.0 1.642 1.642 1.565 -0.000 0.000 -0.000 3/16464 140.0 1.526 1.526 1.453 -0.000 0.000 -0.000 3/16464 150.0 1.426 1.426 1.356 -0.000 0.000 -0.000 3/16464 160.0 1.338 1.338 1.272 -0.000 0.000 -0.000 3/16464 170.0 1.260 1.260 1.197 -0.000 0.000 -0.000 3/16464 180.0 1.191 1.191 1.131 -0.000 0.000 -0.000 3/16464 190.0 1.129 1.129 1.072 -0.000 0.000 -0.000 3/16464 200.0 1.073 1.073 1.019 -0.000 0.000 -0.000 3/16464 210.0 1.023 1.023 0.970 -0.000 0.000 -0.000 3/16464 220.0 0.977 0.977 0.926 -0.000 0.000 -0.000 3/16464 230.0 0.935 0.935 0.886 -0.000 0.000 -0.000 3/16464 240.0 0.896 0.896 0.850 -0.000 0.000 -0.000 3/16464 250.0 0.861 0.861 0.816 -0.000 0.000 -0.000 3/16464 260.0 0.828 0.828 0.784 -0.000 0.000 -0.000 3/16464 270.0 0.797 0.797 0.755 -0.000 0.000 -0.000 3/16464 280.0 0.769 0.769 0.729 -0.000 0.000 -0.000 3/16464 290.0 0.743 0.743 0.704 -0.000 0.000 -0.000 3/16464 300.0 0.718 0.718 0.680 -0.000 0.000 -0.000 3/16464 310.0 0.695 0.695 0.658 -0.000 0.000 -0.000 3/16464 320.0 0.674 0.674 0.638 -0.000 0.000 -0.000 3/16464 330.0 0.653 0.653 0.619 -0.000 0.000 -0.000 3/16464 340.0 0.634 0.634 0.600 -0.000 0.000 -0.000 3/16464 350.0 0.616 0.616 0.583 -0.000 0.000 -0.000 3/16464 360.0 0.599 0.599 0.567 -0.000 0.000 -0.000 3/16464 370.0 0.583 0.583 0.552 -0.000 0.000 -0.000 3/16464 380.0 0.568 0.568 0.537 -0.000 0.000 -0.000 3/16464 390.0 0.553 0.553 0.524 -0.000 0.000 -0.000 3/16464 400.0 0.539 0.539 0.511 -0.000 0.000 -0.000 3/16464 410.0 0.526 0.526 0.498 -0.000 0.000 -0.000 3/16464 420.0 0.514 0.514 0.486 -0.000 0.000 -0.000 3/16464 430.0 0.502 0.502 0.475 -0.000 0.000 -0.000 3/16464 440.0 0.491 0.491 0.464 -0.000 0.000 -0.000 3/16464 450.0 0.480 0.480 0.454 -0.000 0.000 -0.000 3/16464 460.0 0.469 0.469 0.444 -0.000 0.000 -0.000 3/16464 470.0 0.459 0.459 0.435 -0.000 0.000 -0.000 3/16464 480.0 0.450 0.450 0.426 -0.000 0.000 -0.000 3/16464 490.0 0.441 0.441 0.417 -0.000 0.000 -0.000 3/16464 500.0 0.432 0.432 0.409 -0.000 0.000 -0.000 3/16464 510.0 0.424 0.424 0.401 -0.000 0.000 -0.000 3/16464 520.0 0.415 0.415 0.393 -0.000 0.000 -0.000 3/16464 530.0 0.408 0.408 0.386 -0.000 0.000 -0.000 3/16464 540.0 0.400 0.400 0.379 -0.000 0.000 -0.000 3/16464 550.0 0.393 0.393 0.372 -0.000 0.000 -0.000 3/16464 560.0 0.386 0.386 0.365 -0.000 0.000 -0.000 3/16464 570.0 0.379 0.379 0.359 -0.000 0.000 -0.000 3/16464 580.0 0.373 0.373 0.352 -0.000 0.000 -0.000 3/16464 590.0 0.366 0.366 0.346 -0.000 0.000 -0.000 3/16464 600.0 0.360 0.360 0.341 -0.000 0.000 -0.000 3/16464 610.0 0.354 0.354 0.335 -0.000 0.000 -0.000 3/16464 620.0 0.349 0.349 0.330 -0.000 0.000 -0.000 3/16464 630.0 0.343 0.343 0.325 -0.000 0.000 -0.000 3/16464 640.0 0.338 0.338 0.319 -0.000 0.000 -0.000 3/16464 650.0 0.333 0.333 0.315 -0.000 0.000 -0.000 3/16464 660.0 0.328 0.328 0.310 -0.000 0.000 -0.000 3/16464 670.0 0.323 0.323 0.305 -0.000 0.000 -0.000 3/16464 680.0 0.318 0.318 0.301 -0.000 0.000 -0.000 3/16464 690.0 0.313 0.313 0.296 -0.000 0.000 -0.000 3/16464 700.0 0.309 0.309 0.292 -0.000 0.000 -0.000 3/16464 710.0 0.305 0.305 0.288 -0.000 0.000 -0.000 3/16464 720.0 0.300 0.300 0.284 -0.000 0.000 -0.000 3/16464 730.0 0.296 0.296 0.280 -0.000 0.000 -0.000 3/16464 740.0 0.292 0.292 0.276 -0.000 0.000 -0.000 3/16464 750.0 0.288 0.288 0.273 -0.000 0.000 -0.000 3/16464 760.0 0.285 0.285 0.269 -0.000 0.000 -0.000 3/16464 770.0 0.281 0.281 0.266 -0.000 0.000 -0.000 3/16464 780.0 0.277 0.277 0.262 -0.000 0.000 -0.000 3/16464 790.0 0.274 0.274 0.259 -0.000 0.000 -0.000 3/16464 800.0 0.270 0.270 0.256 -0.000 0.000 -0.000 3/16464 810.0 0.267 0.267 0.253 -0.000 0.000 -0.000 3/16464 820.0 0.264 0.264 0.249 -0.000 0.000 -0.000 3/16464 830.0 0.261 0.261 0.246 -0.000 0.000 -0.000 3/16464 840.0 0.257 0.257 0.244 -0.000 0.000 -0.000 3/16464 850.0 0.254 0.254 0.241 -0.000 0.000 -0.000 3/16464 860.0 0.252 0.252 0.238 -0.000 0.000 -0.000 3/16464 870.0 0.249 0.249 0.235 -0.000 0.000 -0.000 3/16464 880.0 0.246 0.246 0.232 -0.000 0.000 -0.000 3/16464 890.0 0.243 0.243 0.230 -0.000 0.000 -0.000 3/16464 900.0 0.240 0.240 0.227 -0.000 0.000 -0.000 3/16464 910.0 0.238 0.238 0.225 -0.000 0.000 -0.000 3/16464 920.0 0.235 0.235 0.222 -0.000 0.000 -0.000 3/16464 930.0 0.233 0.233 0.220 -0.000 0.000 -0.000 3/16464 940.0 0.230 0.230 0.218 -0.000 0.000 -0.000 3/16464 950.0 0.228 0.228 0.215 -0.000 0.000 -0.000 3/16464 960.0 0.225 0.225 0.213 -0.000 0.000 -0.000 3/16464 970.0 0.223 0.223 0.211 -0.000 0.000 -0.000 3/16464 980.0 0.221 0.221 0.209 -0.000 0.000 -0.000 3/16464 990.0 0.219 0.219 0.207 -0.000 0.000 -0.000 3/16464 1000.0 0.216 0.216 0.205 -0.000 0.000 -0.000 3/16464Thermal conductivity related properties were written into "kappa-m14147.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:13:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|