# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a81ef834-8087-4507-8891-304d533b1ef0/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 ZnO / P6_3mc (186) / materials id 2133](https://mdr.nims.go.jp/datasets/f10b0214-bcf6-4eb9-9246-6aa0f503125b) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:03:48]-------------------------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: P6_3mc (186)Number of symmetry operations in supercell: 384------------------------------ primitive cell ------------------------------Lattice vectors: a 3.237451626540190 0.000000000000000 0.000000000000000 b -1.618725813270095 2.803715352107055 0.000000000000000 c 0.000000000000000 0.000000000000000 5.227057540000000Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.12040986543469 15.999 2 O 0.33333333333333 0.66666666666667 0.62040986543469 15.999 *3 Zn 0.66666666666667 0.33333333333333 0.49928013456530 65.380 4 Zn 0.33333333333333 0.66666666666667 0.99928013456530 65.380-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.237451626540190 0.000000000000000 0.000000000000000 b -1.618725813270095 2.803715352107055 0.000000000000000 c 0.000000000000000 0.000000000000000 5.227057540000000Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.12040986543469 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62040986543469 15.999 > 2 *3 Zn 0.66666666666667 0.33333333333333 0.49928013456530 65.380 > 3 4 Zn 0.33333333333333 0.66666666666667 0.99928013456530 65.380 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 12.949806506160760 0.000000000000000 0.000000000000000 b -6.474903253080380 11.214861408428220 0.000000000000000 c 0.000000000000000 0.000000000000000 10.454115079999999Atomic positions (fractional): *1 O 0.16666666666667 0.08333333333333 0.06020493271735 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.06020493271735 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.06020493271735 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.06020493271735 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.06020493271735 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.06020493271735 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.06020493271735 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.06020493271735 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.06020493271735 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.06020493271735 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.06020493271735 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.06020493271735 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.06020493271735 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.06020493271735 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.06020493271735 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.06020493271735 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.56020493271735 15.999 > 1 18 O 0.41666666666667 0.08333333333333 0.56020493271735 15.999 > 1 19 O 0.66666666666667 0.08333333333333 0.56020493271735 15.999 > 1 20 O 0.91666666666667 0.08333333333333 0.56020493271735 15.999 > 1 21 O 0.16666666666667 0.33333333333333 0.56020493271735 15.999 > 1 22 O 0.41666666666667 0.33333333333333 0.56020493271735 15.999 > 1 23 O 0.66666666666667 0.33333333333333 0.56020493271735 15.999 > 1 24 O 0.91666666666667 0.33333333333333 0.56020493271735 15.999 > 1 25 O 0.16666666666667 0.58333333333333 0.56020493271735 15.999 > 1 26 O 0.41666666666667 0.58333333333333 0.56020493271735 15.999 > 1 27 O 0.66666666666667 0.58333333333333 0.56020493271735 15.999 > 1 28 O 0.91666666666667 0.58333333333333 0.56020493271735 15.999 > 1 29 O 0.16666666666667 0.83333333333333 0.56020493271735 15.999 > 1 30 O 0.41666666666667 0.83333333333333 0.56020493271735 15.999 > 1 31 O 0.66666666666667 0.83333333333333 0.56020493271735 15.999 > 1 32 O 0.91666666666667 0.83333333333333 0.56020493271735 15.999 > 1 33 O 0.08333333333333 0.16666666666667 0.31020493271735 15.999 > 2 34 O 0.33333333333333 0.16666666666667 0.31020493271735 15.999 > 2 35 O 0.58333333333333 0.16666666666667 0.31020493271735 15.999 > 2 36 O 0.83333333333333 0.16666666666667 0.31020493271735 15.999 > 2 37 O 0.08333333333333 0.41666666666667 0.31020493271735 15.999 > 2 38 O 0.33333333333333 0.41666666666667 0.31020493271735 15.999 > 2 39 O 0.58333333333333 0.41666666666667 0.31020493271735 15.999 > 2 40 O 0.83333333333333 0.41666666666667 0.31020493271735 15.999 > 2 41 O 0.08333333333333 0.66666666666667 0.31020493271735 15.999 > 2 42 O 0.33333333333333 0.66666666666667 0.31020493271735 15.999 > 2 43 O 0.58333333333333 0.66666666666667 0.31020493271735 15.999 > 2 44 O 0.83333333333333 0.66666666666667 0.31020493271735 15.999 > 2 45 O 0.08333333333333 0.91666666666667 0.31020493271735 15.999 > 2 46 O 0.33333333333333 0.91666666666667 0.31020493271735 15.999 > 2 47 O 0.58333333333333 0.91666666666667 0.31020493271735 15.999 > 2 48 O 0.83333333333333 0.91666666666667 0.31020493271735 15.999 > 2 49 O 0.08333333333333 0.16666666666667 0.81020493271735 15.999 > 2 50 O 0.33333333333333 0.16666666666667 0.81020493271735 15.999 > 2 51 O 0.58333333333333 0.16666666666667 0.81020493271735 15.999 > 2 52 O 0.83333333333333 0.16666666666667 0.81020493271735 15.999 > 2 53 O 0.08333333333333 0.41666666666667 0.81020493271735 15.999 > 2 54 O 0.33333333333333 0.41666666666667 0.81020493271735 15.999 > 2 55 O 0.58333333333333 0.41666666666667 0.81020493271735 15.999 > 2 56 O 0.83333333333333 0.41666666666667 0.81020493271735 15.999 > 2 57 O 0.08333333333333 0.66666666666667 0.81020493271735 15.999 > 2 58 O 0.33333333333333 0.66666666666667 0.81020493271735 15.999 > 2 59 O 0.58333333333333 0.66666666666667 0.81020493271735 15.999 > 2 60 O 0.83333333333333 0.66666666666667 0.81020493271735 15.999 > 2 61 O 0.08333333333333 0.91666666666667 0.81020493271735 15.999 > 2 62 O 0.33333333333333 0.91666666666667 0.81020493271735 15.999 > 2 63 O 0.58333333333333 0.91666666666667 0.81020493271735 15.999 > 2 64 O 0.83333333333333 0.91666666666667 0.81020493271735 15.999 > 2 *65 Zn 0.16666666666667 0.08333333333333 0.24964006728265 65.380 > 3 66 Zn 0.41666666666667 0.08333333333333 0.24964006728265 65.380 > 3 67 Zn 0.66666666666667 0.08333333333333 0.24964006728265 65.380 > 3 68 Zn 0.91666666666667 0.08333333333333 0.24964006728265 65.380 > 3 69 Zn 0.16666666666667 0.33333333333333 0.24964006728265 65.380 > 3 70 Zn 0.41666666666667 0.33333333333333 0.24964006728265 65.380 > 3 71 Zn 0.66666666666667 0.33333333333333 0.24964006728265 65.380 > 3 72 Zn 0.91666666666667 0.33333333333333 0.24964006728265 65.380 > 3 73 Zn 0.16666666666667 0.58333333333333 0.24964006728265 65.380 > 3 74 Zn 0.41666666666667 0.58333333333333 0.24964006728265 65.380 > 3 75 Zn 0.66666666666667 0.58333333333333 0.24964006728265 65.380 > 3 76 Zn 0.91666666666667 0.58333333333333 0.24964006728265 65.380 > 3 77 Zn 0.16666666666667 0.83333333333333 0.24964006728265 65.380 > 3 78 Zn 0.41666666666667 0.83333333333333 0.24964006728265 65.380 > 3 79 Zn 0.66666666666667 0.83333333333333 0.24964006728265 65.380 > 3 80 Zn 0.91666666666667 0.83333333333333 0.24964006728265 65.380 > 3 81 Zn 0.16666666666667 0.08333333333333 0.74964006728265 65.380 > 3 82 Zn 0.41666666666667 0.08333333333333 0.74964006728265 65.380 > 3 83 Zn 0.66666666666667 0.08333333333333 0.74964006728265 65.380 > 3 84 Zn 0.91666666666667 0.08333333333333 0.74964006728265 65.380 > 3 85 Zn 0.16666666666667 0.33333333333333 0.74964006728265 65.380 > 3 86 Zn 0.41666666666667 0.33333333333333 0.74964006728265 65.380 > 3 87 Zn 0.66666666666667 0.33333333333333 0.74964006728265 65.380 > 3 88 Zn 0.91666666666667 0.33333333333333 0.74964006728265 65.380 > 3 89 Zn 0.16666666666667 0.58333333333333 0.74964006728265 65.380 > 3 90 Zn 0.41666666666667 0.58333333333333 0.74964006728265 65.380 > 3 91 Zn 0.66666666666667 0.58333333333333 0.74964006728265 65.380 > 3 92 Zn 0.91666666666667 0.58333333333333 0.74964006728265 65.380 > 3 93 Zn 0.16666666666667 0.83333333333333 0.74964006728265 65.380 > 3 94 Zn 0.41666666666667 0.83333333333333 0.74964006728265 65.380 > 3 95 Zn 0.66666666666667 0.83333333333333 0.74964006728265 65.380 > 3 96 Zn 0.91666666666667 0.83333333333333 0.74964006728265 65.380 > 3 97 Zn 0.08333333333333 0.16666666666667 0.49964006728265 65.380 > 4 98 Zn 0.33333333333333 0.16666666666667 0.49964006728265 65.380 > 4 99 Zn 0.58333333333333 0.16666666666667 0.49964006728265 65.380 > 4 100 Zn 0.83333333333333 0.16666666666667 0.49964006728265 65.380 > 4 101 Zn 0.08333333333333 0.41666666666667 0.49964006728265 65.380 > 4 102 Zn 0.33333333333333 0.41666666666667 0.49964006728265 65.380 > 4 103 Zn 0.58333333333333 0.41666666666667 0.49964006728265 65.380 > 4 104 Zn 0.83333333333333 0.41666666666667 0.49964006728265 65.380 > 4 105 Zn 0.08333333333333 0.66666666666667 0.49964006728265 65.380 > 4 106 Zn 0.33333333333333 0.66666666666667 0.49964006728265 65.380 > 4 107 Zn 0.58333333333333 0.66666666666667 0.49964006728265 65.380 > 4 108 Zn 0.83333333333333 0.66666666666667 0.49964006728265 65.380 > 4 109 Zn 0.08333333333333 0.91666666666667 0.49964006728265 65.380 > 4 110 Zn 0.33333333333333 0.91666666666667 0.49964006728265 65.380 > 4 111 Zn 0.58333333333333 0.91666666666667 0.49964006728265 65.380 > 4 112 Zn 0.83333333333333 0.91666666666667 0.49964006728265 65.380 > 4 113 Zn 0.08333333333333 0.16666666666667 0.99964006728265 65.380 > 4 114 Zn 0.33333333333333 0.16666666666667 0.99964006728265 65.380 > 4 115 Zn 0.58333333333333 0.16666666666667 0.99964006728265 65.380 > 4 116 Zn 0.83333333333333 0.16666666666667 0.99964006728265 65.380 > 4 117 Zn 0.08333333333333 0.41666666666667 0.99964006728265 65.380 > 4 118 Zn 0.33333333333333 0.41666666666667 0.99964006728265 65.380 > 4 119 Zn 0.58333333333333 0.41666666666667 0.99964006728265 65.380 > 4 120 Zn 0.83333333333333 0.41666666666667 0.99964006728265 65.380 > 4 121 Zn 0.08333333333333 0.66666666666667 0.99964006728265 65.380 > 4 122 Zn 0.33333333333333 0.66666666666667 0.99964006728265 65.380 > 4 123 Zn 0.58333333333333 0.66666666666667 0.99964006728265 65.380 > 4 124 Zn 0.83333333333333 0.66666666666667 0.99964006728265 65.380 > 4 125 Zn 0.08333333333333 0.91666666666667 0.99964006728265 65.380 > 4 126 Zn 0.33333333333333 0.91666666666667 0.99964006728265 65.380 > 4 127 Zn 0.58333333333333 0.91666666666667 0.99964006728265 65.380 > 4 128 Zn 0.83333333333333 0.91666666666667 0.99964006728265 65.380 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.7181610 0.0000000 0.0000000 0.0000000 8.7181610 0.0000000 0.0000000 0.0000000 7.8024434-------------------------- Born effective charges -------------------------- 1 O -2.2076775 0.0000000 0.0000000 0.0000000 -2.2076775 0.0000000 0.0000000 0.0000000 -2.2365615 2 O -2.2076775 0.0000000 0.0000000 0.0000000 -2.2076775 0.0000000 0.0000000 0.0000000 -2.2365615 3 Zn 2.2076775 -0.0000000 0.0000000 0.0000000 2.2076775 0.0000000 0.0000000 0.0000000 2.2365615 4 Zn 2.2076775 -0.0000000 0.0000000 0.0000000 2.2076775 0.0000000 0.0000000 0.0000000 2.2365615----------------------------------------------------------------------------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: 224Number of blocks in projector: 156Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 98Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 46Use standard eigh solver.Tree of FC basis block matrices:- (224, 220), data: False|-- (46, 44), data: True|-- (80, 80), data: True|-- (98, 96), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.010Solver_block: 80 / 80 - Time: 0.156Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.167--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384Permutation basis: 2856/2856Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 224Number of blocks in projector: 156Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 98Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 46Use standard eigh solver.Tree of FC basis block matrices:- (224, 220), data: False|-- (46, 44), data: True|-- (80, 80), data: True|-- (98, 96), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 19:03:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:03:53]-------------------------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: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.237451626540190 0.000000000000000 0.000000000000000 b -1.618725813270095 2.803715352107055 0.000000000000000 c 0.000000000000000 0.000000000000000 5.227057540000000Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.12040986543469 15.999 2 O 0.33333333333333 0.66666666666667 0.62040986543469 15.999 3 Zn 0.66666666666667 0.33333333333333 0.49928013456530 65.380 4 Zn 0.33333333333333 0.66666666666667 0.99928013456530 65.380-------------------------------- supercell ---------------------------------Lattice vectors: a 12.949806506160760 0.000000000000000 0.000000000000000 b -6.474903253080380 11.214861408428220 0.000000000000000 c 0.000000000000000 0.000000000000000 10.454115079999999Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.06020493271735 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.06020493271735 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.06020493271735 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.06020493271735 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.06020493271735 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.06020493271735 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.06020493271735 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.06020493271735 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.06020493271735 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.06020493271735 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.06020493271735 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.06020493271735 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.06020493271735 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.06020493271735 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.06020493271735 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.06020493271735 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.56020493271735 15.999 > 1 18 O 0.41666666666667 0.08333333333333 0.56020493271735 15.999 > 1 19 O 0.66666666666667 0.08333333333333 0.56020493271735 15.999 > 1 20 O 0.91666666666667 0.08333333333333 0.56020493271735 15.999 > 1 21 O 0.16666666666667 0.33333333333333 0.56020493271735 15.999 > 1 22 O 0.41666666666667 0.33333333333333 0.56020493271735 15.999 > 1 23 O 0.66666666666667 0.33333333333333 0.56020493271735 15.999 > 1 24 O 0.91666666666667 0.33333333333333 0.56020493271735 15.999 > 1 25 O 0.16666666666667 0.58333333333333 0.56020493271735 15.999 > 1 26 O 0.41666666666667 0.58333333333333 0.56020493271735 15.999 > 1 27 O 0.66666666666667 0.58333333333333 0.56020493271735 15.999 > 1 28 O 0.91666666666667 0.58333333333333 0.56020493271735 15.999 > 1 29 O 0.16666666666667 0.83333333333333 0.56020493271735 15.999 > 1 30 O 0.41666666666667 0.83333333333333 0.56020493271735 15.999 > 1 31 O 0.66666666666667 0.83333333333333 0.56020493271735 15.999 > 1 32 O 0.91666666666667 0.83333333333333 0.56020493271735 15.999 > 1 33 O 0.08333333333333 0.16666666666667 0.31020493271735 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.31020493271735 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.31020493271735 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.31020493271735 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.31020493271735 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.31020493271735 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.31020493271735 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.31020493271735 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.31020493271735 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.31020493271735 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.31020493271735 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.31020493271735 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.31020493271735 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.31020493271735 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.31020493271735 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.31020493271735 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.81020493271735 15.999 > 33 50 O 0.33333333333333 0.16666666666667 0.81020493271735 15.999 > 33 51 O 0.58333333333333 0.16666666666667 0.81020493271735 15.999 > 33 52 O 0.83333333333333 0.16666666666667 0.81020493271735 15.999 > 33 53 O 0.08333333333333 0.41666666666667 0.81020493271735 15.999 > 33 54 O 0.33333333333333 0.41666666666667 0.81020493271735 15.999 > 33 55 O 0.58333333333333 0.41666666666667 0.81020493271735 15.999 > 33 56 O 0.83333333333333 0.41666666666667 0.81020493271735 15.999 > 33 57 O 0.08333333333333 0.66666666666667 0.81020493271735 15.999 > 33 58 O 0.33333333333333 0.66666666666667 0.81020493271735 15.999 > 33 59 O 0.58333333333333 0.66666666666667 0.81020493271735 15.999 > 33 60 O 0.83333333333333 0.66666666666667 0.81020493271735 15.999 > 33 61 O 0.08333333333333 0.91666666666667 0.81020493271735 15.999 > 33 62 O 0.33333333333333 0.91666666666667 0.81020493271735 15.999 > 33 63 O 0.58333333333333 0.91666666666667 0.81020493271735 15.999 > 33 64 O 0.83333333333333 0.91666666666667 0.81020493271735 15.999 > 33 65 Zn 0.16666666666667 0.08333333333333 0.24964006728265 65.380 > 65 66 Zn 0.41666666666667 0.08333333333333 0.24964006728265 65.380 > 65 67 Zn 0.66666666666667 0.08333333333333 0.24964006728265 65.380 > 65 68 Zn 0.91666666666667 0.08333333333333 0.24964006728265 65.380 > 65 69 Zn 0.16666666666667 0.33333333333333 0.24964006728265 65.380 > 65 70 Zn 0.41666666666667 0.33333333333333 0.24964006728265 65.380 > 65 71 Zn 0.66666666666667 0.33333333333333 0.24964006728265 65.380 > 65 72 Zn 0.91666666666667 0.33333333333333 0.24964006728265 65.380 > 65 73 Zn 0.16666666666667 0.58333333333333 0.24964006728265 65.380 > 65 74 Zn 0.41666666666667 0.58333333333333 0.24964006728265 65.380 > 65 75 Zn 0.66666666666667 0.58333333333333 0.24964006728265 65.380 > 65 76 Zn 0.91666666666667 0.58333333333333 0.24964006728265 65.380 > 65 77 Zn 0.16666666666667 0.83333333333333 0.24964006728265 65.380 > 65 78 Zn 0.41666666666667 0.83333333333333 0.24964006728265 65.380 > 65 79 Zn 0.66666666666667 0.83333333333333 0.24964006728265 65.380 > 65 80 Zn 0.91666666666667 0.83333333333333 0.24964006728265 65.380 > 65 81 Zn 0.16666666666667 0.08333333333333 0.74964006728265 65.380 > 65 82 Zn 0.41666666666667 0.08333333333333 0.74964006728265 65.380 > 65 83 Zn 0.66666666666667 0.08333333333333 0.74964006728265 65.380 > 65 84 Zn 0.91666666666667 0.08333333333333 0.74964006728265 65.380 > 65 85 Zn 0.16666666666667 0.33333333333333 0.74964006728265 65.380 > 65 86 Zn 0.41666666666667 0.33333333333333 0.74964006728265 65.380 > 65 87 Zn 0.66666666666667 0.33333333333333 0.74964006728265 65.380 > 65 88 Zn 0.91666666666667 0.33333333333333 0.74964006728265 65.380 > 65 89 Zn 0.16666666666667 0.58333333333333 0.74964006728265 65.380 > 65 90 Zn 0.41666666666667 0.58333333333333 0.74964006728265 65.380 > 65 91 Zn 0.66666666666667 0.58333333333333 0.74964006728265 65.380 > 65 92 Zn 0.91666666666667 0.58333333333333 0.74964006728265 65.380 > 65 93 Zn 0.16666666666667 0.83333333333333 0.74964006728265 65.380 > 65 94 Zn 0.41666666666667 0.83333333333333 0.74964006728265 65.380 > 65 95 Zn 0.66666666666667 0.83333333333333 0.74964006728265 65.380 > 65 96 Zn 0.91666666666667 0.83333333333333 0.74964006728265 65.380 > 65 97 Zn 0.08333333333333 0.16666666666667 0.49964006728265 65.380 > 97 98 Zn 0.33333333333333 0.16666666666667 0.49964006728265 65.380 > 97 99 Zn 0.58333333333333 0.16666666666667 0.49964006728265 65.380 > 97 100 Zn 0.83333333333333 0.16666666666667 0.49964006728265 65.380 > 97 101 Zn 0.08333333333333 0.41666666666667 0.49964006728265 65.380 > 97 102 Zn 0.33333333333333 0.41666666666667 0.49964006728265 65.380 > 97 103 Zn 0.58333333333333 0.41666666666667 0.49964006728265 65.380 > 97 104 Zn 0.83333333333333 0.41666666666667 0.49964006728265 65.380 > 97 105 Zn 0.08333333333333 0.66666666666667 0.49964006728265 65.380 > 97 106 Zn 0.33333333333333 0.66666666666667 0.49964006728265 65.380 > 97 107 Zn 0.58333333333333 0.66666666666667 0.49964006728265 65.380 > 97 108 Zn 0.83333333333333 0.66666666666667 0.49964006728265 65.380 > 97 109 Zn 0.08333333333333 0.91666666666667 0.49964006728265 65.380 > 97 110 Zn 0.33333333333333 0.91666666666667 0.49964006728265 65.380 > 97 111 Zn 0.58333333333333 0.91666666666667 0.49964006728265 65.380 > 97 112 Zn 0.83333333333333 0.91666666666667 0.49964006728265 65.380 > 97 113 Zn 0.08333333333333 0.16666666666667 0.99964006728265 65.380 > 97 114 Zn 0.33333333333333 0.16666666666667 0.99964006728265 65.380 > 97 115 Zn 0.58333333333333 0.16666666666667 0.99964006728265 65.380 > 97 116 Zn 0.83333333333333 0.16666666666667 0.99964006728265 65.380 > 97 117 Zn 0.08333333333333 0.41666666666667 0.99964006728265 65.380 > 97 118 Zn 0.33333333333333 0.41666666666667 0.99964006728265 65.380 > 97 119 Zn 0.58333333333333 0.41666666666667 0.99964006728265 65.380 > 97 120 Zn 0.83333333333333 0.41666666666667 0.99964006728265 65.380 > 97 121 Zn 0.08333333333333 0.66666666666667 0.99964006728265 65.380 > 97 122 Zn 0.33333333333333 0.66666666666667 0.99964006728265 65.380 > 97 123 Zn 0.58333333333333 0.66666666666667 0.99964006728265 65.380 > 97 124 Zn 0.83333333333333 0.66666666666667 0.99964006728265 65.380 > 97 125 Zn 0.08333333333333 0.91666666666667 0.99964006728265 65.380 > 97 126 Zn 0.33333333333333 0.91666666666667 0.99964006728265 65.380 > 97 127 Zn 0.58333333333333 0.91666666666667 0.99964006728265 65.380 > 97 128 Zn 0.83333333333333 0.91666666666667 0.99964006728265 65.380 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.7181610 0.0000000 0.0000000 0.0000000 8.7181610 0.0000000 0.0000000 0.0000000 7.8024434-------------------------- Born effective charges -------------------------- 1 O -2.2076775 0.0000000 0.0000000 0.0000000 -2.2076775 0.0000000 0.0000000 0.0000000 -2.2365615 2 O -2.2076775 0.0000000 0.0000000 0.0000000 -2.2076775 0.0000000 0.0000000 0.0000000 -2.2365615 3 Zn 2.2076775 -0.0000000 0.0000000 0.0000000 2.2076775 0.0000000 0.0000000 0.0000000 2.2365615 4 Zn 2.2076775 -0.0000000 0.0000000 0.0000000 2.2076775 0.0000000 0.0000000 0.0000000 2.2365615----------------------------------------------------------------------------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[ 65, 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: 0.00000139 (yzy) 0.00000139 (yzy) 0.00000139 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:03:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:03:59]-------------------------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: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.237451626540190 0.000000000000000 0.000000000000000 b -1.618725813270095 2.803715352107055 0.000000000000000 c 0.000000000000000 0.000000000000000 5.227057540000000Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.12040986543469 15.999 2 O 0.33333333333333 0.66666666666667 0.62040986543469 15.999 3 Zn 0.66666666666667 0.33333333333333 0.49928013456530 65.380 4 Zn 0.33333333333333 0.66666666666667 0.99928013456530 65.380-------------------------------- supercell ---------------------------------Lattice vectors: a 12.949806506160760 0.000000000000000 0.000000000000000 b -6.474903253080380 11.214861408428220 0.000000000000000 c 0.000000000000000 0.000000000000000 10.454115079999999Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.06020493271735 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.06020493271735 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.06020493271735 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.06020493271735 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.06020493271735 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.06020493271735 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.06020493271735 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.06020493271735 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.06020493271735 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.06020493271735 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.06020493271735 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.06020493271735 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.06020493271735 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.06020493271735 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.06020493271735 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.06020493271735 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.56020493271735 15.999 > 1 18 O 0.41666666666667 0.08333333333333 0.56020493271735 15.999 > 1 19 O 0.66666666666667 0.08333333333333 0.56020493271735 15.999 > 1 20 O 0.91666666666667 0.08333333333333 0.56020493271735 15.999 > 1 21 O 0.16666666666667 0.33333333333333 0.56020493271735 15.999 > 1 22 O 0.41666666666667 0.33333333333333 0.56020493271735 15.999 > 1 23 O 0.66666666666667 0.33333333333333 0.56020493271735 15.999 > 1 24 O 0.91666666666667 0.33333333333333 0.56020493271735 15.999 > 1 25 O 0.16666666666667 0.58333333333333 0.56020493271735 15.999 > 1 26 O 0.41666666666667 0.58333333333333 0.56020493271735 15.999 > 1 27 O 0.66666666666667 0.58333333333333 0.56020493271735 15.999 > 1 28 O 0.91666666666667 0.58333333333333 0.56020493271735 15.999 > 1 29 O 0.16666666666667 0.83333333333333 0.56020493271735 15.999 > 1 30 O 0.41666666666667 0.83333333333333 0.56020493271735 15.999 > 1 31 O 0.66666666666667 0.83333333333333 0.56020493271735 15.999 > 1 32 O 0.91666666666667 0.83333333333333 0.56020493271735 15.999 > 1 33 O 0.08333333333333 0.16666666666667 0.31020493271735 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.31020493271735 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.31020493271735 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.31020493271735 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.31020493271735 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.31020493271735 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.31020493271735 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.31020493271735 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.31020493271735 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.31020493271735 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.31020493271735 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.31020493271735 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.31020493271735 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.31020493271735 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.31020493271735 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.31020493271735 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.81020493271735 15.999 > 33 50 O 0.33333333333333 0.16666666666667 0.81020493271735 15.999 > 33 51 O 0.58333333333333 0.16666666666667 0.81020493271735 15.999 > 33 52 O 0.83333333333333 0.16666666666667 0.81020493271735 15.999 > 33 53 O 0.08333333333333 0.41666666666667 0.81020493271735 15.999 > 33 54 O 0.33333333333333 0.41666666666667 0.81020493271735 15.999 > 33 55 O 0.58333333333333 0.41666666666667 0.81020493271735 15.999 > 33 56 O 0.83333333333333 0.41666666666667 0.81020493271735 15.999 > 33 57 O 0.08333333333333 0.66666666666667 0.81020493271735 15.999 > 33 58 O 0.33333333333333 0.66666666666667 0.81020493271735 15.999 > 33 59 O 0.58333333333333 0.66666666666667 0.81020493271735 15.999 > 33 60 O 0.83333333333333 0.66666666666667 0.81020493271735 15.999 > 33 61 O 0.08333333333333 0.91666666666667 0.81020493271735 15.999 > 33 62 O 0.33333333333333 0.91666666666667 0.81020493271735 15.999 > 33 63 O 0.58333333333333 0.91666666666667 0.81020493271735 15.999 > 33 64 O 0.83333333333333 0.91666666666667 0.81020493271735 15.999 > 33 65 Zn 0.16666666666667 0.08333333333333 0.24964006728265 65.380 > 65 66 Zn 0.41666666666667 0.08333333333333 0.24964006728265 65.380 > 65 67 Zn 0.66666666666667 0.08333333333333 0.24964006728265 65.380 > 65 68 Zn 0.91666666666667 0.08333333333333 0.24964006728265 65.380 > 65 69 Zn 0.16666666666667 0.33333333333333 0.24964006728265 65.380 > 65 70 Zn 0.41666666666667 0.33333333333333 0.24964006728265 65.380 > 65 71 Zn 0.66666666666667 0.33333333333333 0.24964006728265 65.380 > 65 72 Zn 0.91666666666667 0.33333333333333 0.24964006728265 65.380 > 65 73 Zn 0.16666666666667 0.58333333333333 0.24964006728265 65.380 > 65 74 Zn 0.41666666666667 0.58333333333333 0.24964006728265 65.380 > 65 75 Zn 0.66666666666667 0.58333333333333 0.24964006728265 65.380 > 65 76 Zn 0.91666666666667 0.58333333333333 0.24964006728265 65.380 > 65 77 Zn 0.16666666666667 0.83333333333333 0.24964006728265 65.380 > 65 78 Zn 0.41666666666667 0.83333333333333 0.24964006728265 65.380 > 65 79 Zn 0.66666666666667 0.83333333333333 0.24964006728265 65.380 > 65 80 Zn 0.91666666666667 0.83333333333333 0.24964006728265 65.380 > 65 81 Zn 0.16666666666667 0.08333333333333 0.74964006728265 65.380 > 65 82 Zn 0.41666666666667 0.08333333333333 0.74964006728265 65.380 > 65 83 Zn 0.66666666666667 0.08333333333333 0.74964006728265 65.380 > 65 84 Zn 0.91666666666667 0.08333333333333 0.74964006728265 65.380 > 65 85 Zn 0.16666666666667 0.33333333333333 0.74964006728265 65.380 > 65 86 Zn 0.41666666666667 0.33333333333333 0.74964006728265 65.380 > 65 87 Zn 0.66666666666667 0.33333333333333 0.74964006728265 65.380 > 65 88 Zn 0.91666666666667 0.33333333333333 0.74964006728265 65.380 > 65 89 Zn 0.16666666666667 0.58333333333333 0.74964006728265 65.380 > 65 90 Zn 0.41666666666667 0.58333333333333 0.74964006728265 65.380 > 65 91 Zn 0.66666666666667 0.58333333333333 0.74964006728265 65.380 > 65 92 Zn 0.91666666666667 0.58333333333333 0.74964006728265 65.380 > 65 93 Zn 0.16666666666667 0.83333333333333 0.74964006728265 65.380 > 65 94 Zn 0.41666666666667 0.83333333333333 0.74964006728265 65.380 > 65 95 Zn 0.66666666666667 0.83333333333333 0.74964006728265 65.380 > 65 96 Zn 0.91666666666667 0.83333333333333 0.74964006728265 65.380 > 65 97 Zn 0.08333333333333 0.16666666666667 0.49964006728265 65.380 > 97 98 Zn 0.33333333333333 0.16666666666667 0.49964006728265 65.380 > 97 99 Zn 0.58333333333333 0.16666666666667 0.49964006728265 65.380 > 97 100 Zn 0.83333333333333 0.16666666666667 0.49964006728265 65.380 > 97 101 Zn 0.08333333333333 0.41666666666667 0.49964006728265 65.380 > 97 102 Zn 0.33333333333333 0.41666666666667 0.49964006728265 65.380 > 97 103 Zn 0.58333333333333 0.41666666666667 0.49964006728265 65.380 > 97 104 Zn 0.83333333333333 0.41666666666667 0.49964006728265 65.380 > 97 105 Zn 0.08333333333333 0.66666666666667 0.49964006728265 65.380 > 97 106 Zn 0.33333333333333 0.66666666666667 0.49964006728265 65.380 > 97 107 Zn 0.58333333333333 0.66666666666667 0.49964006728265 65.380 > 97 108 Zn 0.83333333333333 0.66666666666667 0.49964006728265 65.380 > 97 109 Zn 0.08333333333333 0.91666666666667 0.49964006728265 65.380 > 97 110 Zn 0.33333333333333 0.91666666666667 0.49964006728265 65.380 > 97 111 Zn 0.58333333333333 0.91666666666667 0.49964006728265 65.380 > 97 112 Zn 0.83333333333333 0.91666666666667 0.49964006728265 65.380 > 97 113 Zn 0.08333333333333 0.16666666666667 0.99964006728265 65.380 > 97 114 Zn 0.33333333333333 0.16666666666667 0.99964006728265 65.380 > 97 115 Zn 0.58333333333333 0.16666666666667 0.99964006728265 65.380 > 97 116 Zn 0.83333333333333 0.16666666666667 0.99964006728265 65.380 > 97 117 Zn 0.08333333333333 0.41666666666667 0.99964006728265 65.380 > 97 118 Zn 0.33333333333333 0.41666666666667 0.99964006728265 65.380 > 97 119 Zn 0.58333333333333 0.41666666666667 0.99964006728265 65.380 > 97 120 Zn 0.83333333333333 0.41666666666667 0.99964006728265 65.380 > 97 121 Zn 0.08333333333333 0.66666666666667 0.99964006728265 65.380 > 97 122 Zn 0.33333333333333 0.66666666666667 0.99964006728265 65.380 > 97 123 Zn 0.58333333333333 0.66666666666667 0.99964006728265 65.380 > 97 124 Zn 0.83333333333333 0.66666666666667 0.99964006728265 65.380 > 97 125 Zn 0.08333333333333 0.91666666666667 0.99964006728265 65.380 > 97 126 Zn 0.33333333333333 0.91666666666667 0.99964006728265 65.380 > 97 127 Zn 0.58333333333333 0.91666666666667 0.99964006728265 65.380 > 97 128 Zn 0.83333333333333 0.91666666666667 0.99964006728265 65.380 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.7181610 0.0000000 0.0000000 0.0000000 8.7181610 0.0000000 0.0000000 0.0000000 7.8024434-------------------------- Born effective charges -------------------------- 1 O -2.2076775 0.0000000 0.0000000 0.0000000 -2.2076775 0.0000000 0.0000000 0.0000000 -2.2365615 2 O -2.2076775 0.0000000 0.0000000 0.0000000 -2.2076775 0.0000000 0.0000000 0.0000000 -2.2365615 3 Zn 2.2076775 -0.0000000 0.0000000 0.0000000 2.2076775 0.0000000 0.0000000 0.0000000 2.2365615 4 Zn 2.2076775 -0.0000000 0.0000000 0.0000000 2.2076775 0.0000000 0.0000000 0.0000000 2.2365615----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000139 (yzy) 0.00000139 (yzy) 0.00000139 (yyz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 18 18 10 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.15, Number of G-points: 311, Lambda: 0.35Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/222) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 222Calculating 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 2.650 ( 0.000 0.000 -0.000) 0.000 2.650 ( 0.000 -0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 11.221 ( 0.000 0.000 0.000) 0.000 11.804 ( 0.000 -0.000 0.000) 0.000 11.804 ( 0.000 0.000 0.000) 0.000 12.760 ( -0.000 0.000 -0.000) 0.000 12.760 ( 0.000 0.000 0.000) 0.000 15.958 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/222) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.484 ( 21.405 12.358 0.000) 24.716 0.495 ( 21.343 12.322 0.000) 24.645 1.187 ( 51.288 29.611 0.000) 59.222 2.678 ( 2.662 1.537 0.000) 3.073 2.891 ( 19.582 11.306 0.000) 22.611 7.538 ( -3.513 -2.029 0.000) 4.057 11.259 ( 3.291 1.900 0.000) 3.801 11.851 ( 3.923 2.265 0.000) 4.529 12.807 ( 4.106 2.370 0.000) 4.741 12.905 ( 12.322 7.114 0.000) 14.228 14.991 ( 12.173 7.028 0.000) 14.056 15.931 ( -2.432 -1.404 0.000) 2.808======================= Grid point 2 (3/222) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( 19.957 11.522 0.000) 23.044 0.977 ( 21.721 12.540 0.000) 25.081 2.336 ( 48.829 28.191 0.000) 56.382 2.782 ( 6.626 3.826 0.000) 7.651 3.450 ( 27.290 15.756 0.000) 31.511 7.428 ( -5.797 -3.347 0.000) 6.694 11.371 ( 6.445 3.721 0.000) 7.442 11.973 ( 6.438 3.717 0.000) 7.434 12.944 ( 7.693 4.441 0.000) 8.883 13.296 ( 21.035 12.144 0.000) 24.289 15.366 ( 19.502 11.260 0.000) 22.519 15.848 ( -4.707 -2.717 0.000) 5.435======================= Grid point 3 (4/222) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( 17.588 10.154 0.000) 20.308 1.475 ( 21.696 12.526 0.000) 25.052 2.981 ( 10.471 6.045 0.000) 12.091 3.409 ( 44.751 25.837 0.000) 51.674 4.067 ( 25.509 14.728 0.000) 29.455 7.289 ( -5.968 -3.445 0.000) 6.891 11.552 ( 9.293 5.366 0.000) 10.731 12.132 ( 7.292 4.210 0.000) 8.420 13.151 ( 10.209 5.894 0.000) 11.788 13.824 ( 24.223 13.985 0.000) 27.970 15.717 ( -6.720 -3.880 0.000) 7.760 15.830 ( 19.882 11.479 0.000) 22.958======================= Grid point 4 (5/222) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 14.398 8.313 0.000) 16.625 1.965 ( 20.966 12.105 0.000) 24.210 3.242 ( 11.813 6.820 0.000) 13.640 4.361 ( 36.759 21.223 0.000) 42.445 4.593 ( 21.346 12.324 0.000) 24.649 7.175 ( -3.522 -2.034 0.000) 4.067 11.792 ( 11.606 6.701 0.000) 13.402 12.300 ( 7.252 4.187 0.000) 8.374 13.399 ( 11.151 6.438 0.000) 12.876 14.364 ( 22.252 12.847 0.000) 25.695 15.544 ( -8.389 -4.843 0.000) 9.686 16.230 ( 14.296 8.254 0.000) 16.508======================= Grid point 5 (6/222) =======================q-point: ( 0.28 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.057 ( 10.864 6.273 0.000) 12.545 2.429 ( 19.507 11.262 0.000) 22.524 3.496 ( 9.983 5.764 0.000) 11.528 4.850 ( 9.943 5.741 0.000) 11.481 5.262 ( 32.926 19.010 0.000) 38.020 7.144 ( 1.004 0.580 0.000) 1.159 12.077 ( 13.103 7.565 0.000) 15.130 12.463 ( 7.027 4.057 0.000) 8.114 13.649 ( 10.417 6.014 0.000) 12.029 14.817 ( 16.906 9.761 0.000) 19.521 15.338 ( -9.309 -5.374 0.000) 10.749 16.460 ( 5.568 3.215 0.000) 6.430======================= Grid point 6 (7/222) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.267 ( 7.511 4.336 0.000) 8.672 2.852 ( 17.295 9.986 0.000) 19.971 3.683 ( 6.198 3.578 0.000) 7.157 4.968 ( 1.134 0.655 0.000) 1.309 5.949 ( 26.626 15.373 0.000) 30.745 7.218 ( 5.145 2.971 0.000) 5.941 12.383 ( 13.435 7.757 0.000) 15.513 12.620 ( 6.598 3.810 0.000) 7.619 13.866 ( 8.409 4.855 0.000) 9.710 15.047 ( -4.235 -2.445 0.000) 4.890 15.211 ( 5.846 3.375 0.000) 6.751 16.486 ( -2.984 -1.723 0.000) 3.446======================= Grid point 7 (8/222) =======================q-point: ( 0.39 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( 4.630 2.673 0.000) 5.347 3.212 ( 13.968 8.064 0.000) 16.129 3.781 ( 2.482 1.433 0.000) 2.866 4.935 ( -3.310 -1.911 0.000) 3.822 6.466 ( 18.323 10.579 0.000) 21.157 7.358 ( 6.545 3.779 0.000) 7.558 12.678 ( 12.028 6.945 0.000) 13.889 12.759 ( 5.434 3.137 0.000) 6.275 14.028 ( 5.732 3.309 0.000) 6.618 14.845 ( -9.605 -5.546 0.000) 11.091 15.408 ( 8.241 4.758 0.000) 9.516 16.346 ( -8.560 -4.942 0.000) 9.885======================= Grid point 8 (9/222) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( 2.203 1.272 0.000) 2.544 3.474 ( 8.484 4.898 0.000) 9.797 3.810 ( 0.416 0.240 0.000) 0.481 4.848 ( -3.564 -2.058 0.000) 4.115 6.781 ( 9.155 5.286 0.000) 10.571 7.492 ( 4.591 2.650 0.000) 5.301 12.860 ( 3.145 1.816 0.000) 3.632 12.912 ( 7.769 4.485 0.000) 8.971 14.127 ( 2.862 1.652 0.000) 3.304 14.652 ( -6.596 -3.808 0.000) 7.616 15.578 ( 6.736 3.889 0.000) 7.778 16.131 ( -9.274 -5.354 0.000) 10.709======================= Grid point 9 (10/222) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 300Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 12.897 ( 0.000 0.000 0.000) 0.000 13.006 ( 0.000 0.000 0.000) 0.000 14.159 ( 0.000 0.000 0.000) 0.000 14.572 ( 0.000 0.000 0.000) 0.000 15.680 ( -0.000 -0.000 0.000) 0.000 15.996 ( 0.000 0.000 0.000) 0.000======================= Grid point 20 (11/222) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.843 ( 12.397 21.472 0.000) 24.794 0.880 ( 13.207 22.876 0.000) 26.415 2.019 ( 28.068 48.616 0.000) 56.137 2.805 ( 4.683 8.112 0.000) 9.367 3.232 ( 14.004 24.255 0.000) 28.007 7.462 ( -3.101 -5.372 0.000) 6.203 11.334 ( 3.241 5.614 0.000) 6.483 11.949 ( 4.167 7.218 0.000) 8.334 12.892 ( 3.816 6.610 0.000) 7.632 13.174 ( 10.949 18.965 0.000) 21.899 15.245 ( 10.213 17.689 0.000) 20.425 15.875 ( -2.379 -4.121 0.000) 4.759======================= Grid point 21 (12/222) =======================q-point: ( 0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( 16.515 18.412 0.000) 24.733 1.332 ( 12.268 22.869 0.000) 25.952 2.954 ( 14.652 19.803 0.000) 24.634 3.039 ( 24.999 32.444 0.000) 40.958 3.787 ( 23.352 18.731 0.000) 29.936 7.338 ( -4.692 -5.483 0.000) 7.217 11.480 ( 6.298 7.236 0.000) 9.593 12.117 ( 4.725 10.331 0.000) 11.361 13.067 ( 7.657 8.211 0.000) 11.227 13.621 ( 17.819 19.676 0.000) 26.545 15.648 ( 15.743 16.192 0.000) 22.584 15.769 ( -4.568 -5.286 0.000) 6.986======================= Grid point 22 (13/222) =======================q-point: ( 0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.739 ( 8.773 22.397 0.000) 24.054 1.763 ( 18.119 16.103 0.000) 24.240 3.214 ( 5.918 16.229 0.000) 17.275 3.975 ( 35.624 30.309 0.000) 46.772 4.342 ( 21.922 13.188 0.000) 25.583 7.210 ( -3.991 -4.165 0.000) 5.769 11.690 ( 8.986 8.558 0.000) 12.409 12.302 ( 3.481 12.430 0.000) 12.909 13.305 ( 9.392 9.765 0.000) 13.548 14.138 ( 20.203 16.809 0.000) 26.282 15.616 ( -6.473 -6.276 0.000) 9.016 16.058 ( 15.264 10.713 0.000) 18.648======================= Grid point 23 (14/222) =======================q-point: ( 0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.072 ( 4.792 21.041 0.000) 21.580 2.226 ( 18.239 14.132 0.000) 23.074 3.479 ( 5.524 16.191 0.000) 17.107 4.697 ( 16.426 10.132 0.000) 19.299 4.900 ( 31.316 20.762 0.000) 37.573 7.137 ( -0.758 -1.619 0.000) 1.787 11.953 ( 11.041 9.470 0.000) 14.546 12.478 ( 2.172 13.380 0.000) 13.555 13.568 ( 9.013 10.651 0.000) 13.953 14.617 ( 18.266 12.097 0.000) 21.908 15.426 ( -7.930 -7.019 0.000) 10.590 16.351 ( 10.026 3.468 0.000) 10.609======================= Grid point 24 (15/222) =======================q-point: ( 0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.321 ( 1.036 19.230 0.000) 19.258 2.663 ( 17.185 12.291 0.000) 21.128 3.704 ( 2.551 14.522 0.000) 14.745 4.921 ( 5.484 1.571 0.000) 5.704 5.631 ( 28.996 17.886 0.000) 34.069 7.160 ( 3.688 0.962 0.000) 3.811 12.250 ( 12.129 9.849 0.000) 15.624 12.642 ( 1.360 13.473 0.000) 13.542 13.813 ( 7.010 10.578 0.000) 12.690 14.980 ( 11.954 5.962 0.000) 13.359 15.220 ( -6.725 -6.104 0.000) 9.082 16.460 ( 2.677 -3.220 0.000) 4.188======================= Grid point 25 (16/222) =======================q-point: ( 0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.492 ( -2.144 17.393 0.000) 17.525 3.053 ( 14.952 10.378 0.000) 18.201 3.846 ( -1.468 12.304 0.000) 12.391 4.951 ( -0.828 -2.250 0.000) 2.397 6.225 ( 22.482 12.269 0.000) 25.612 7.269 ( 6.743 1.920 0.000) 7.011 12.554 ( 11.766 9.499 0.000) 15.121 12.790 ( 0.609 12.861 0.000) 12.875 14.010 ( 4.136 9.682 0.000) 10.528 14.937 ( -8.494 -7.433 0.000) 11.288 15.294 ( 9.724 3.782 0.000) 10.434 16.391 ( -3.869 -7.578 0.000) 8.509======================= Grid point 26 (17/222) =======================q-point: ( 0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.596 ( -4.708 15.764 0.000) 16.452 3.370 ( 10.942 7.981 0.000) 13.543 3.905 ( -4.544 10.525 0.000) 11.464 4.879 ( -3.218 -3.582 0.000) 4.815 6.635 ( 14.328 6.453 0.000) 15.714 7.406 ( 6.972 0.794 0.000) 7.017 12.823 ( 8.734 7.957 0.000) 11.815 12.913 ( -0.489 11.622 0.000) 11.633 14.144 ( 1.041 8.271 0.000) 8.336 14.720 ( -7.475 -7.020 0.000) 10.255 15.479 ( 8.302 2.415 0.000) 8.646 16.206 ( -7.253 -8.728 0.000) 11.349======================= Grid point 27 (18/222) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.645 ( -6.890 14.376 0.000) 15.942 3.564 ( 3.826 4.206 0.000) 5.686 3.914 ( -5.617 9.665 0.000) 11.178 4.801 ( -1.397 -2.537 0.000) 2.896 6.841 ( 5.475 0.876 0.000) 5.544 7.501 ( 4.137 -1.811 0.000) 4.516 12.963 ( -1.541 7.668 0.000) 7.821 13.017 ( 1.029 6.723 0.000) 6.802 14.210 ( -1.925 6.624 0.000) 6.898 14.571 ( -2.432 -4.297 0.000) 4.938 15.625 ( 6.054 0.447 0.000) 6.071 16.013 ( -4.821 -5.953 0.000) 7.660======================= Grid point 39 (19/222) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 11.952 20.701 0.000) 23.903 1.799 ( 13.280 23.001 0.000) 26.560 3.268 ( 8.914 15.440 0.000) 17.828 3.811 ( 23.364 40.467 0.000) 46.728 4.190 ( 12.150 21.045 0.000) 24.301 7.225 ( -3.181 -5.509 0.000) 6.362 11.655 ( 6.001 10.395 0.000) 12.003 12.351 ( 7.245 12.548 0.000) 14.489 13.270 ( 7.029 12.174 0.000) 14.058 14.041 ( 12.686 21.972 0.000) 25.371 15.641 ( -4.385 -7.595 0.000) 8.770 15.970 ( 8.944 15.492 0.000) 17.889======================= Grid point 40 (20/222) =======================q-point: ( 0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.102 ( 14.234 17.944 0.000) 22.904 2.216 ( 7.689 24.233 0.000) 25.424 3.570 ( 6.336 18.554 0.000) 19.606 4.551 ( 14.766 19.192 0.000) 24.215 4.628 ( 24.979 23.619 0.000) 34.377 7.136 ( -1.752 -3.029 0.000) 3.499 11.888 ( 8.462 11.344 0.000) 14.152 12.591 ( 4.011 15.818 0.000) 16.319 13.536 ( 8.721 13.332 0.000) 15.931 14.466 ( 14.314 15.923 0.000) 21.410 15.470 ( -6.160 -8.399 0.000) 10.415 16.231 ( 8.115 6.427 0.000) 10.351======================= Grid point 41 (21/222) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 984Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.517 ( 12.985 16.522 0.000) 21.014 2.541 ( 3.658 23.407 0.000) 23.691 3.839 ( 2.885 19.137 0.000) 19.354 4.825 ( 8.000 3.817 0.000) 8.864 5.342 ( 26.633 22.600 0.000) 34.930 7.116 ( 1.578 -0.396 0.000) 1.627 12.165 ( 10.203 11.869 0.000) 15.652 12.797 ( 0.577 17.855 0.000) 17.864 13.816 ( 7.545 14.137 0.000) 16.024 14.829 ( 12.980 9.024 0.000) 15.809 15.269 ( -7.104 -8.663 0.000) 11.203 16.361 ( 4.452 -2.323 0.000) 5.021======================= Grid point 42 (22/222) =======================q-point: ( 0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( -3.123 23.581 0.000) 23.787 2.917 ( 14.156 13.439 0.000) 19.519 4.035 ( -1.663 17.892 0.000) 17.969 4.918 ( 2.152 -1.870 0.000) 2.851 5.962 ( 23.197 15.409 0.000) 27.848 7.178 ( 5.023 0.697 0.000) 5.071 12.466 ( 10.819 11.903 0.000) 16.085 12.967 ( -1.767 18.448 0.000) 18.533 14.061 ( 4.402 14.194 0.000) 14.861 14.980 ( -4.273 -6.833 0.000) 8.059 15.167 ( 7.231 1.660 0.000) 7.420 16.341 ( -0.260 -8.402 0.000) 8.406======================= Grid point 43 (23/222) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 984Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.901 ( -6.833 22.541 0.000) 23.554 3.266 ( 11.945 11.178 0.000) 16.360 4.136 ( -5.873 15.962 0.000) 17.009 4.883 ( -1.755 -4.388 0.000) 4.726 6.432 ( 17.426 8.676 0.000) 19.466 7.285 ( 6.786 -0.478 0.000) 6.803 12.760 ( 9.614 11.255 0.000) 14.802 13.102 ( -3.531 17.825 0.000) 18.172 14.242 ( 0.625 13.364 0.000) 13.379 14.768 ( -7.639 -9.445 0.000) 12.148 15.346 ( 9.228 1.376 0.000) 9.330 16.204 ( -3.950 -10.766 0.000) 11.468======================= Grid point 44 (24/222) =======================q-point: ( 0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.978 ( -9.497 21.360 0.000) 23.377 3.532 ( 7.021 8.317 0.000) 10.884 4.162 ( -8.167 14.269 0.000) 16.441 4.799 ( -2.193 -4.255 0.000) 4.787 6.724 ( 9.877 2.643 0.000) 10.225 7.383 ( 6.231 -3.166 0.000) 6.989 12.996 ( 5.168 9.342 0.000) 10.676 13.195 ( -5.464 16.288 0.000) 17.181 14.346 ( -2.916 11.590 0.000) 11.951 14.571 ( -4.509 -7.763 0.000) 8.978 15.500 ( 8.099 -0.389 0.000) 8.109 16.021 ( -4.642 -9.472 0.000) 10.548======================= Grid point 45 (25/222) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.002 ( -11.653 20.184 0.000) 23.307 3.640 ( -1.964 3.403 0.000) 3.929 4.158 ( -7.999 13.855 0.000) 15.999 4.754 ( 1.171 -2.028 0.000) 2.341 6.822 ( 1.515 -2.625 0.000) 3.031 7.423 ( 3.384 -5.861 0.000) 6.768 13.092 ( -3.099 5.368 0.000) 6.198 13.230 ( -8.173 14.155 0.000) 16.345 14.375 ( -5.114 8.857 0.000) 10.227 14.491 ( 1.698 -2.940 0.000) 3.395 15.584 ( 2.610 -4.521 0.000) 5.221 15.914 ( 2.266 -3.925 0.000) 4.533======================= Grid point 59 (26/222) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.467 ( 10.780 18.672 0.000) 21.561 2.660 ( 11.507 19.930 0.000) 23.013 3.921 ( 9.496 16.447 0.000) 18.992 4.766 ( 4.290 7.430 0.000) 8.580 5.216 ( 17.269 29.911 0.000) 34.538 7.100 ( -0.228 -0.395 0.000) 0.456 12.136 ( 7.827 13.556 0.000) 15.654 12.897 ( 8.330 14.428 0.000) 16.661 13.822 ( 8.711 15.087 0.000) 17.421 14.755 ( 7.477 12.950 0.000) 14.953 15.287 ( -5.735 -9.933 0.000) 11.469 16.304 ( 0.497 0.861 0.000) 0.994======================= Grid point 60 (27/222) =======================q-point: ( 0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.835 ( 11.702 16.195 0.000) 19.980 2.996 ( 4.097 20.939 0.000) 21.336 4.205 ( 3.747 17.114 0.000) 17.519 4.858 ( 2.444 -0.381 0.000) 2.474 5.775 ( 18.213 20.778 0.000) 27.630 7.121 ( 2.216 0.744 0.000) 2.337 12.420 ( 9.285 13.740 0.000) 16.583 13.151 ( 3.015 17.143 0.000) 17.406 14.115 ( 7.179 15.677 0.000) 17.242 14.947 ( 2.804 0.366 0.000) 2.827 15.110 ( -1.872 -4.678 0.000) 5.039 16.269 ( -1.062 -6.650 0.000) 6.734======================= Grid point 61 (28/222) =======================q-point: ( 0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.174 ( 7.941 15.337 0.000) 17.271 3.228 ( 1.062 19.800 0.000) 19.828 4.380 ( -2.688 16.163 0.000) 16.385 4.851 ( 0.111 -4.755 0.000) 4.756 6.239 ( 16.287 12.627 0.000) 20.608 7.181 ( 4.296 -0.513 0.000) 4.327 12.718 ( 9.459 13.523 0.000) 16.503 13.340 ( -1.513 18.555 0.000) 18.617 14.362 ( 3.057 15.754 0.000) 16.047 14.794 ( -7.101 -10.952 0.000) 13.053 15.206 ( 7.918 1.438 0.000) 8.047 16.148 ( -2.641 -10.599 0.000) 10.923======================= Grid point 62 (29/222) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.336 ( -6.343 20.297 0.000) 21.266 3.497 ( 8.322 12.175 0.000) 14.748 4.436 ( -7.171 12.769 0.000) 14.645 4.789 ( -1.384 -4.396 0.000) 4.609 6.574 ( 11.760 5.872 0.000) 13.145 7.246 ( 5.255 -3.479 0.000) 6.302 12.997 ( 7.300 12.641 0.000) 14.597 13.468 ( -4.994 18.513 0.000) 19.174 14.512 ( -3.209 8.140 0.000) 8.750 14.580 ( -4.521 -4.155 0.000) 6.140 15.349 ( 8.353 -0.995 0.000) 8.412 15.985 ( -3.291 -10.887 0.000) 11.374======================= Grid point 63 (30/222) =======================q-point: ( 0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.394 ( -9.745 19.662 0.000) 21.945 3.698 ( 2.000 8.437 0.000) 8.671 4.411 ( -6.818 8.682 0.000) 11.039 4.737 ( -1.413 -0.395 0.000) 1.467 6.751 ( 4.999 0.464 0.000) 5.021 7.285 ( 4.917 -6.443 0.000) 8.105 13.188 ( 0.736 9.891 0.000) 9.918 13.535 ( -8.044 17.371 0.000) 19.143 14.388 ( -0.797 -8.430 0.000) 8.468 14.616 ( -5.421 13.093 0.000) 14.171 15.461 ( 6.470 -3.555 0.000) 7.383 15.846 ( -0.801 -7.952 0.000) 7.992======================= Grid point 78 (31/222) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 546Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.155 ( 9.218 15.966 0.000) 18.436 3.351 ( 8.531 14.777 0.000) 17.063 4.498 ( 6.942 12.024 0.000) 13.885 4.814 ( -2.229 -3.860 0.000) 4.457 6.157 ( 10.134 17.552 0.000) 20.268 7.140 ( 0.577 1.000 0.000) 1.154 12.704 ( 8.537 14.787 0.000) 17.074 13.457 ( 7.768 13.455 0.000) 15.536 14.419 ( 8.382 14.518 0.000) 16.764 14.799 ( -6.581 -11.398 0.000) 13.161 15.138 ( 2.261 3.915 0.000) 4.521 16.113 ( -5.011 -8.680 0.000) 10.023======================= Grid point 79 (32/222) =======================q-point: ( 0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.458 ( 8.409 14.027 0.000) 16.354 3.585 ( 1.736 15.187 0.000) 15.286 4.640 ( -4.990 6.998 0.000) 8.595 4.748 ( 2.379 -2.693 0.000) 3.593 6.464 ( 9.521 10.151 0.000) 13.918 7.154 ( 1.657 -2.220 0.000) 2.770 12.997 ( 8.357 14.450 0.000) 16.693 13.679 ( 1.530 15.198 0.000) 15.274 14.556 ( -7.205 -12.026 0.000) 14.019 14.673 ( 3.653 14.444 0.000) 14.899 15.220 ( 4.979 0.153 0.000) 4.981 15.938 ( -4.092 -10.240 0.000) 11.027======================= Grid point 80 (33/222) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 984Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.677 ( -1.375 14.127 0.000) 14.194 3.749 ( 2.904 12.801 0.000) 13.126 4.529 ( -5.224 -4.432 0.000) 6.851 4.803 ( -1.272 6.668 0.000) 6.788 6.676 ( 6.237 4.769 0.000) 7.851 7.151 ( 2.793 -5.854 0.000) 6.486 13.257 ( 4.874 13.527 0.000) 14.379 13.811 ( -3.865 15.540 0.000) 16.013 14.327 ( -4.413 -12.254 0.000) 13.024 14.828 ( -2.467 14.317 0.000) 14.528 15.311 ( 6.753 -2.591 0.000) 7.233 15.782 ( -2.151 -9.536 0.000) 9.776======================= Grid point 81 (34/222) =======================q-point: ( 0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.726 ( -7.729 13.388 0.000) 15.459 3.860 ( -4.376 7.579 0.000) 8.751 4.447 ( 1.819 -3.150 0.000) 3.637 4.824 ( -4.043 7.002 0.000) 8.085 6.757 ( -0.279 0.483 0.000) 0.558 7.143 ( 4.214 -7.298 0.000) 8.427 13.380 ( -5.319 9.213 0.000) 10.639 13.855 ( -8.190 14.185 0.000) 16.379 14.214 ( 4.934 -8.546 0.000) 9.868 14.876 ( -7.193 12.459 0.000) 14.387 15.368 ( 3.185 -5.516 0.000) 6.369 15.706 ( 3.595 -6.227 0.000) 7.191======================= Grid point 98 (35/222) =======================q-point: ( 0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 540Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.728 ( 7.450 12.904 0.000) 14.901 3.822 ( 5.098 8.830 0.000) 10.195 4.547 ( -5.071 -8.782 0.000) 10.141 4.855 ( 3.492 6.049 0.000) 6.984 6.645 ( 4.648 8.050 0.000) 9.296 7.095 ( -2.085 -3.611 0.000) 4.169 13.283 ( 8.172 14.154 0.000) 16.343 13.930 ( 5.681 9.839 0.000) 11.361 14.303 ( -7.445 -12.894 0.000) 14.889 14.937 ( 6.520 11.293 0.000) 13.040 15.223 ( 0.303 0.525 0.000) 0.606 15.749 ( -5.006 -8.671 0.000) 10.012======================= Grid point 99 (36/222) =======================q-point: ( 0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.921 ( -1.422 10.137 0.000) 10.236 3.966 ( 2.987 9.256 0.000) 9.726 4.376 ( -2.502 -9.521 0.000) 9.844 4.932 ( -0.678 4.852 0.000) 4.899 6.774 ( 1.961 5.320 0.000) 5.670 7.023 ( 0.577 -6.808 0.000) 6.833 13.530 ( 2.412 13.902 0.000) 14.109 14.062 ( -1.364 8.273 0.000) 8.385 14.074 ( -2.322 -12.286 0.000) 12.504 15.087 ( -2.757 11.369 0.000) 11.699 15.258 ( 4.492 -2.402 0.000) 5.094 15.607 ( -0.967 -8.070 0.000) 8.128======================= Grid point 117 (37/222) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 222Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.016 ( -0.000 -0.000 0.000) 0.000 4.172 ( -5.415 -9.378 0.000) 10.829 4.172 ( 5.415 9.378 0.000) 10.829 4.980 ( -0.000 -0.000 0.000) 0.000 6.891 ( -3.194 -5.532 0.000) 6.388 6.891 ( 3.194 5.532 0.000) 6.388 13.805 ( -6.884 -11.923 0.000) 13.767 13.805 ( 6.884 11.923 0.000) 13.767 14.157 ( -0.000 -0.000 0.000) 0.000 15.229 ( -0.567 -0.983 0.000) 1.135 15.229 ( 0.567 0.983 0.000) 1.135 15.501 ( 0.000 0.000 0.000) 0.000======================= Grid point 343 (38/222) =======================q-point: ( 0.00 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.476 ( 0.000 -0.000 24.492) 24.492 0.476 ( 0.000 0.000 24.492) 24.492 1.285 ( 0.000 -0.000 66.098) 66.098 2.626 ( 0.000 0.000 -2.459) 2.459 2.626 ( 0.000 -0.000 -2.459) 2.459 7.477 ( 0.000 -0.000 -10.548) 10.548 11.828 ( 0.000 -0.000 2.470) 2.470 11.828 ( 0.000 0.000 2.470) 2.470 12.737 ( 0.000 0.000 -2.359) 2.359 12.737 ( -0.000 0.000 -2.359) 2.359 14.894 ( 0.000 0.000 10.015) 10.015 16.007 ( 0.000 -0.000 4.778) 4.778======================= Grid point 344 (39/222) =======================q-point: ( 0.06 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.688 ( 15.503 8.951 17.090) 24.749 0.908 ( 8.247 4.762 36.309) 37.537 1.553 ( 37.306 21.539 35.837) 56.035 2.657 ( 2.822 1.629 -2.243) 3.956 2.856 ( 19.102 11.029 -3.078) 22.271 7.438 ( -3.232 -1.866 -10.234) 10.893 11.657 ( -5.678 -3.278 23.577) 24.472 11.874 ( 3.914 2.260 2.454) 5.143 12.785 ( 4.095 2.364 -2.370) 5.289 12.879 ( 11.990 6.923 -2.673) 14.101 14.986 ( 10.234 5.909 3.607) 12.356 15.979 ( -2.454 -1.417 4.736) 5.519======================= Grid point 345 (40/222) =======================q-point: ( 0.11 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 18.036 10.413 11.184) 23.639 1.159 ( 15.418 8.902 23.356) 29.368 2.550 ( 45.241 26.120 19.772) 55.856 2.765 ( 6.746 3.895 -1.874) 8.011 3.407 ( 26.967 15.569 -4.140) 31.413 7.339 ( -5.175 -2.988 -9.210) 10.978 11.635 ( 2.604 1.504 23.000) 23.195 11.997 ( 6.470 3.736 2.473) 7.870 12.921 ( 7.666 4.426 -2.414) 9.175 13.258 ( 20.295 11.717 -3.858) 23.750 15.336 ( 18.913 10.920 -1.590) 21.897 15.897 ( -4.594 -2.653 4.775) 7.137======================= Grid point 346 (41/222) =======================q-point: ( 0.17 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( 16.714 9.650 8.496) 21.087 1.564 ( 18.983 10.960 11.421) 24.716 2.964 ( 10.445 6.030 -1.760) 12.188 3.563 ( 42.739 24.676 14.823) 51.529 4.016 ( 25.091 14.486 -5.141) 29.425 7.218 ( -4.922 -2.842 -7.285) 9.240 11.746 ( 6.815 3.935 18.565) 20.164 12.158 ( 7.396 4.270 2.632) 8.936 13.127 ( 10.165 5.869 -2.500) 12.001 13.764 ( 22.991 13.274 -6.009) 27.219 15.759 ( 0.759 0.438 2.003) 2.187 15.804 ( 12.647 7.302 -0.088) 14.604======================= Grid point 347 (42/222) =======================q-point: ( 0.22 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.838 ( 13.900 8.025 7.058) 17.534 2.003 ( 19.069 11.010 5.056) 22.592 3.223 ( 11.707 6.759 -1.931) 13.655 4.432 ( 25.966 14.992 2.021) 30.051 4.574 ( 30.165 17.416 3.017) 34.962 7.134 ( -2.061 -1.190 -4.341) 4.950 11.937 ( 9.665 5.580 14.271) 18.117 12.328 ( 7.401 4.273 2.939) 9.037 13.374 ( 11.103 6.410 -2.614) 13.084 14.267 ( 20.041 11.570 -9.465) 25.002 15.618 ( -6.791 -3.921 7.003) 10.514 16.189 ( 14.229 8.215 -3.893) 16.886======================= Grid point 348 (43/222) =======================q-point: ( 0.28 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.118 ( 10.580 6.108 6.207) 13.703 2.427 ( 17.919 10.345 0.550) 20.698 3.476 ( 9.893 5.712 -2.175) 11.629 4.768 ( 8.242 4.758 -8.662) 12.868 5.355 ( 33.003 19.055 9.635) 39.308 7.138 ( 2.539 1.466 -0.788) 3.036 12.181 ( 11.487 6.632 10.445) 16.883 12.495 ( 7.160 4.134 3.281) 8.895 13.622 ( 10.379 5.992 -2.722) 12.290 14.643 ( 12.034 6.948 -14.840) 20.330 15.477 ( -4.871 -2.813 11.174) 12.510 16.421 ( 5.784 3.339 -3.851) 7.710======================= Grid point 349 (44/222) =======================q-point: ( 0.33 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.323 ( 7.376 4.259 5.750) 10.277 2.817 ( 15.999 9.237 -3.033) 18.721 3.661 ( 6.186 3.572 -2.301) 7.505 4.859 ( 0.335 0.193 -11.000) 11.007 6.038 ( 26.395 15.239 8.967) 31.770 7.243 ( 6.246 3.606 2.270) 7.562 12.453 ( 12.077 6.973 7.112) 15.655 12.654 ( 6.669 3.850 3.524) 8.469 13.839 ( 8.388 4.843 -2.795) 10.081 14.782 ( 0.002 0.001 -17.848) 17.848 15.433 ( 1.360 0.785 13.421) 13.513 16.456 ( -2.481 -1.432 -3.067) 4.197======================= Grid point 350 (45/222) =======================q-point: ( 0.39 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.459 ( 4.586 2.648 5.557) 7.676 3.152 ( 13.037 7.527 -5.762) 16.119 3.759 ( 2.547 1.470 -2.229) 3.690 4.813 ( -3.700 -2.136 -12.248) 12.971 6.551 ( 18.228 10.524 8.540) 22.714 7.402 ( 7.110 4.105 4.145) 9.196 12.720 ( 10.940 6.316 4.309) 13.346 12.794 ( 5.442 3.142 3.612) 7.248 14.001 ( 5.726 3.306 -2.825) 7.190 14.693 ( -6.232 -3.598 -13.539) 15.332 15.511 ( 4.648 2.684 8.636) 10.168 16.330 ( -7.788 -4.496 -1.612) 9.136======================= Grid point 351 (46/222) =======================q-point: ( 0.44 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.536 ( 2.195 1.267 5.501) 6.057 3.398 ( 7.999 4.618 -7.493) 11.894 3.790 ( 0.487 0.281 -2.051) 2.127 4.720 ( -3.725 -2.151 -12.828) 13.530 6.865 ( 9.153 5.284 8.413) 13.508 7.544 ( 4.788 2.764 4.987) 7.446 12.894 ( 3.130 1.807 3.594) 5.097 12.933 ( 7.083 4.090 2.229) 8.477 14.100 ( 2.862 1.653 -2.828) 4.350 14.551 ( -5.266 -3.040 -9.863) 11.587 15.624 ( 4.864 2.808 4.216) 7.023 16.136 ( -8.233 -4.753 0.434) 9.517======================= Grid point 352 (47/222) =======================q-point: (-0.50 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.561 ( 0.000 0.000 5.493) 5.493 3.494 ( 0.000 0.000 -8.084) 8.084 3.794 ( 0.000 0.000 -1.958) 1.958 4.672 ( 0.000 0.000 -13.004) 13.004 6.970 ( 0.000 0.000 8.410) 8.410 7.601 ( 0.000 0.000 5.200) 5.200 12.931 ( 0.000 0.000 3.572) 3.572 13.019 ( 0.000 0.000 1.394) 1.394 14.132 ( 0.000 0.000 -2.826) 2.826 14.486 ( 0.000 0.000 -8.581) 8.581 15.697 ( 0.000 0.000 1.804) 1.804 16.020 ( 0.000 0.000 2.207) 2.207======================= Grid point 363 (48/222) =======================q-point: ( 0.06 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( 11.701 20.266 12.007) 26.302 1.066 ( 7.470 12.938 27.938) 31.681 2.262 ( 25.537 44.231 22.068) 55.637 2.772 ( 4.733 8.198 -3.006) 9.932 3.203 ( 13.833 23.959 -2.913) 27.818 7.369 ( -2.803 -4.854 -9.567) 11.088 11.621 ( 0.515 0.892 23.794) 23.816 11.972 ( 4.150 7.189 2.406) 8.643 12.871 ( 3.825 6.626 -2.192) 7.958 13.139 ( 10.591 18.344 -3.560) 21.479 15.220 ( 9.810 16.991 -0.598) 19.628 15.924 ( -2.358 -4.084 4.729) 6.678======================= Grid point 364 (49/222) =======================q-point: ( 0.11 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 12.779 16.726 12.746) 24.607 1.429 ( 12.891 20.125 10.503) 26.106 2.951 ( 5.177 13.676 -1.892) 14.745 3.192 ( 33.145 36.412 16.056) 51.790 3.747 ( 22.498 18.694 -4.139) 29.543 7.259 ( -4.022 -4.737 -8.106) 10.214 11.693 ( 4.286 4.590 19.855) 20.825 12.140 ( 4.830 10.261 2.424) 11.597 13.045 ( 7.529 8.315 -2.245) 11.439 13.570 ( 17.089 18.769 -5.179) 25.906 15.613 ( 15.325 16.010 -2.788) 22.337 15.820 ( -4.230 -5.015 5.026) 8.265======================= Grid point 365 (50/222) =======================q-point: ( 0.17 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.787 ( 11.840 17.699 5.974) 22.116 1.840 ( 13.136 18.109 8.175) 23.818 3.195 ( 6.041 16.073 -2.064) 17.295 4.103 ( 33.220 28.487 11.932) 45.359 4.291 ( 22.243 13.665 -4.655) 26.518 7.156 ( -2.883 -3.184 -5.680) 7.121 11.850 ( 7.359 6.614 15.565) 18.444 12.327 ( 3.707 12.370 2.661) 13.185 13.282 ( 9.241 9.870 -2.388) 13.730 14.058 ( 18.805 15.508 -7.863) 25.612 15.679 ( -5.645 -5.436 6.023) 9.884 16.019 ( 15.084 10.663 -3.575) 18.815======================= Grid point 366 (51/222) =======================q-point: ( 0.22 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( 5.786 19.256 5.008) 20.721 2.248 ( 15.765 13.827 3.213) 21.215 3.458 ( 5.493 16.101 -2.140) 17.146 4.638 ( 13.136 7.006 -7.049) 16.472 4.990 ( 32.817 22.785 9.943) 41.170 7.115 ( 0.660 -0.535 -2.384) 2.530 12.069 ( 9.659 7.844 11.571) 16.992 12.508 ( 2.431 13.379 3.077) 13.942 13.543 ( 8.878 10.721 -2.558) 14.153 14.485 ( 15.272 9.842 -12.188) 21.877 15.527 ( -5.413 -5.092 9.045) 11.707 16.312 ( 10.044 3.657 -3.831) 11.355======================= Grid point 367 (52/222) =======================q-point: ( 0.28 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.370 ( 1.508 18.251 4.933) 18.966 2.644 ( 15.572 11.568 -1.178) 19.435 3.682 ( 2.509 14.466 -2.303) 14.861 4.823 ( 4.498 0.888 -10.058) 11.054 5.724 ( 28.654 17.830 9.390) 35.031 7.172 ( 4.951 1.844 0.982) 5.374 12.329 ( 10.951 8.367 7.947) 15.909 12.676 ( 1.567 13.576 3.552) 14.121 13.787 ( 6.913 10.575 -2.734) 12.927 14.738 ( 6.187 2.277 -17.395) 18.603 15.423 ( -1.274 -2.524 13.370) 13.665 16.427 ( 2.946 -2.849 -3.377) 5.310======================= Grid point 368 (53/222) =======================q-point: ( 0.33 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.540 ( -1.777 16.713 4.880) 17.501 3.004 ( 13.814 9.707 -4.486) 17.469 3.824 ( -1.425 12.242 -2.369) 12.550 4.834 ( -1.373 -2.535 -11.698) 12.048 6.313 ( 22.265 12.250 8.781) 26.887 7.305 ( 7.516 2.454 3.422) 8.616 12.600 ( 10.756 8.026 4.653) 14.204 12.829 ( 0.765 13.156 4.040) 13.784 13.982 ( 4.099 9.504 -2.950) 10.762 14.740 ( -3.443 -4.008 -15.707) 16.572 15.447 ( 4.432 0.523 11.280) 12.131 16.369 ( -3.330 -7.067 -2.260) 8.132======================= Grid point 369 (54/222) =======================q-point: ( 0.39 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.644 ( -4.380 15.218 4.895) 16.575 3.300 ( 10.253 7.507 -6.783) 14.405 3.883 ( -4.416 10.404 -2.306) 11.535 4.755 ( -3.508 -3.604 -12.483) 13.458 6.721 ( 14.245 6.496 8.509) 17.819 7.456 ( 7.296 1.070 4.735) 8.764 12.837 ( 7.733 6.465 1.683) 10.219 12.960 ( -0.133 12.172 4.642) 13.028 14.112 ( 1.125 7.652 -3.337) 8.423 14.605 ( -5.529 -5.003 -10.756) 13.088 15.549 ( 5.885 0.958 6.198) 8.600 16.201 ( -6.434 -8.121 -0.551) 10.375======================= Grid point 370 (55/222) =======================q-point: ( 0.44 0.06 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.694 ( -6.593 13.877 4.924) 16.133 3.482 ( 3.615 3.983 -7.982) 9.625 3.893 ( -5.457 9.459 -2.220) 11.144 4.674 ( -1.564 -2.386 -12.768) 13.083 6.926 ( 5.446 0.934 8.458) 10.103 7.556 ( 4.179 -1.675 5.233) 6.904 12.966 ( 0.585 4.941 0.663) 5.019 13.060 ( -1.256 8.867 4.150) 9.870 14.173 ( -1.437 5.284 -3.973) 6.765 14.493 ( -2.353 -2.445 -7.632) 8.352 15.652 ( 4.725 -0.260 2.632) 5.415 16.030 ( -3.879 -5.411 1.587) 6.844======================= Grid point 382 (56/222) =======================q-point: ( 0.11 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.740 ( 10.601 18.361 7.507) 22.491 1.869 ( 12.855 22.265 7.006) 26.646 3.246 ( 8.931 15.468 -2.252) 18.003 3.950 ( 22.641 39.216 13.658) 47.297 4.139 ( 11.662 20.199 -5.166) 23.889 7.165 ( -2.496 -4.324 -6.159) 7.929 11.819 ( 4.680 8.107 15.900) 18.451 12.373 ( 7.234 12.530 2.294) 14.649 13.250 ( 7.046 12.205 -2.092) 14.247 13.967 ( 11.830 20.490 -7.386) 24.786 15.702 ( -3.924 -6.797 5.872) 9.802 15.933 ( 8.895 15.407 -3.425) 18.118======================= Grid point 383 (57/222) =======================q-point: ( 0.17 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( 12.517 16.367 2.279) 20.731 2.278 ( 8.082 23.313 6.116) 25.421 3.549 ( 6.323 18.661 -2.105) 19.815 4.500 ( 11.697 11.264 -6.760) 17.589 4.726 ( 26.589 29.909 11.167) 41.548 7.104 ( -0.694 -1.721 -3.355) 3.834 12.010 ( 7.229 9.463 12.025) 16.924 12.615 ( 4.256 15.696 2.429) 16.443 13.516 ( 8.577 13.472 -2.115) 16.111 14.352 ( 12.537 13.655 -10.827) 21.467 15.558 ( -4.769 -6.620 8.037) 11.453 16.194 ( 8.124 6.572 -3.621) 11.060======================= Grid point 384 (58/222) =======================q-point: ( 0.22 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( 11.539 15.322 -1.927) 19.278 2.606 ( 4.106 22.471 5.647) 23.531 3.819 ( 2.751 19.210 -2.169) 19.527 4.734 ( 7.211 2.787 -9.320) 12.109 5.442 ( 26.138 22.516 10.031) 35.928 7.117 ( 2.750 0.755 -0.131) 2.855 12.249 ( 9.061 10.223 8.374) 16.023 12.825 ( 0.987 17.696 2.880) 17.957 13.793 ( 7.287 14.295 -2.324) 16.212 14.637 ( 8.834 5.096 -15.713) 18.732 15.425 ( -3.194 -4.970 12.029) 13.401 16.328 ( 4.599 -1.961 -3.321) 6.002======================= Grid point 385 (59/222) =======================q-point: ( 0.28 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.773 ( 1.095 19.824 -0.222) 19.855 2.900 ( 9.262 15.417 0.327) 17.988 4.012 ( -1.787 17.863 -2.402) 18.112 4.808 ( 1.610 -2.320 -11.080) 11.434 6.054 ( 22.881 15.375 9.216) 29.067 7.206 ( 5.921 1.476 2.622) 6.642 12.515 ( 9.765 10.403 4.973) 15.110 13.001 ( -1.304 18.336 3.508) 18.714 14.034 ( 4.053 14.102 -2.835) 14.944 14.728 ( 0.644 -3.263 -17.234) 17.552 15.381 ( 2.277 -1.697 13.341) 13.640 16.316 ( 0.091 -7.893 -2.488) 8.276======================= Grid point 386 (60/222) =======================q-point: ( 0.33 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.931 ( -5.631 21.218 2.487) 22.093 3.208 ( 10.413 11.077 -4.993) 16.002 4.111 ( -5.876 15.683 -2.704) 16.965 4.765 ( -2.063 -4.301 -11.862) 12.785 6.520 ( 17.249 8.727 8.774) 21.229 7.331 ( 7.271 -0.013 4.400) 8.499 12.777 ( 8.621 9.873 1.844) 13.236 13.143 ( -2.999 17.823 4.245) 18.565 14.202 ( 0.178 12.007 -4.290) 12.751 14.637 ( -4.161 -5.856 -11.423) 13.494 15.447 ( 5.820 -0.667 8.529) 10.347 16.193 ( -3.360 -10.193 -1.151) 10.795======================= Grid point 387 (61/222) =======================q-point: ( 0.39 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.012 ( -8.835 20.469 3.210) 22.524 3.454 ( 6.405 8.118 -7.303) 12.659 4.133 ( -7.951 13.545 -3.118) 16.013 4.679 ( -2.499 -3.597 -11.859) 12.642 6.810 ( 9.799 2.726 8.605) 13.322 7.438 ( 6.368 -2.879 5.290) 8.765 12.985 ( 4.339 8.223 -0.782) 9.331 13.247 ( -4.821 16.346 5.067) 17.780 14.269 ( -2.655 5.666 -8.060) 10.204 14.526 ( -3.666 -0.776 -4.049) 5.517 15.546 ( 6.337 -1.361 4.259) 7.756 16.028 ( -3.791 -8.922 0.626) 9.714======================= Grid point 388 (62/222) =======================q-point: ( 0.44 0.11 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.037 ( -11.167 19.342 3.387) 22.590 3.556 ( -1.992 3.451 -8.016) 8.952 4.127 ( -7.454 12.911 -3.407) 15.293 4.635 ( 0.640 -1.109 -11.658) 11.728 6.908 ( 1.468 -2.542 8.576) 9.064 7.480 ( 3.283 -5.687 5.543) 8.594 13.066 ( -2.836 4.913 -1.887) 5.978 13.290 ( -8.062 13.963 5.457) 17.022 14.261 ( -0.994 1.722 -10.164) 10.356 14.497 ( -2.596 4.496 -0.711) 5.240 15.605 ( 2.510 -4.348 2.159) 5.465 15.936 ( 2.345 -4.062 2.018) 5.106======================= Grid point 402 (63/222) =======================q-point: ( 0.17 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.444 ( 9.768 16.919 -1.545) 19.598 2.709 ( 11.311 19.591 5.034) 23.175 3.903 ( 9.538 16.521 -1.905) 19.172 4.675 ( 3.687 6.387 -9.249) 11.829 5.321 ( 16.975 29.401 10.467) 35.526 7.097 ( 0.593 1.028 -0.585) 1.323 12.221 ( 6.812 11.799 8.546) 16.083 12.919 ( 8.342 14.449 2.286) 16.840 13.804 ( 8.765 15.181 -1.850) 17.627 14.578 ( 4.982 8.629 -15.060) 18.057 15.429 ( -3.448 -5.973 11.416) 13.337 16.271 ( 0.671 1.162 -3.249) 3.515======================= Grid point 403 (64/222) =======================q-point: ( 0.22 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.778 ( 10.488 14.920 -5.096) 18.936 3.043 ( 4.499 20.390 4.675) 21.397 4.186 ( 3.507 17.251 -1.967) 17.714 4.750 ( 2.105 -1.147 -10.953) 11.212 5.872 ( 17.939 20.601 9.631) 28.965 7.143 ( 3.011 1.782 2.045) 4.052 12.471 ( 8.296 12.159 5.211) 15.615 13.176 ( 3.345 17.010 2.517) 17.517 14.097 ( 6.806 15.956 -1.894) 17.450 14.674 ( 1.700 -1.523 -18.063) 18.206 15.344 ( -0.663 -2.933 14.057) 14.375 16.243 ( -0.795 -6.205 -2.528) 6.748======================= Grid point 404 (65/222) =======================q-point: ( 0.28 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.089 ( 8.732 13.723 -7.775) 18.028 3.275 ( -0.160 19.897 4.463) 20.392 4.355 ( -3.199 15.833 -2.783) 16.391 4.736 ( 0.215 -4.690 -11.375) 12.306 6.331 ( 16.089 12.615 9.118) 22.386 7.224 ( 4.860 0.158 4.043) 6.324 12.739 ( 8.519 12.080 2.069) 14.926 13.371 ( -0.949 18.352 3.105) 18.637 14.327 ( 1.192 14.462 -4.157) 15.095 14.624 ( -1.264 -6.370 -13.078) 14.602 15.351 ( 3.570 -1.418 11.104) 11.749 16.133 ( -2.218 -10.128 -1.488) 10.474======================= Grid point 405 (66/222) =======================q-point: ( 0.33 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.316 ( -0.529 16.108 -5.067) 16.894 3.462 ( 2.437 15.176 -0.139) 15.371 4.390 ( -7.254 10.067 -5.414) 13.538 4.687 ( -1.506 -1.756 -9.363) 9.644 6.663 ( 11.632 5.919 8.831) 15.759 7.301 ( 5.521 -3.028 5.302) 8.231 12.988 ( 6.457 11.348 -0.783) 13.080 13.508 ( -4.247 18.369 4.000) 19.273 14.354 ( -4.888 -1.947 -12.747) 13.790 14.605 ( -1.016 7.632 -0.054) 7.700 15.419 ( 5.915 -2.166 6.358) 8.950 15.984 ( -2.646 -10.489 -0.148) 10.819======================= Grid point 406 (67/222) =======================q-point: ( 0.39 0.17 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.402 ( -8.019 17.618 -0.811) 19.374 3.627 ( 0.550 9.612 -5.288) 10.984 4.340 ( -5.409 4.648 -8.178) 10.851 4.659 ( -2.898 3.633 -6.845) 8.274 6.839 ( 4.941 0.514 8.701) 10.019 7.346 ( 4.896 -6.120 5.898) 9.809 13.156 ( 0.418 8.969 -2.864) 9.424 13.586 ( -7.448 17.288 5.056) 19.491 14.241 ( -0.961 -6.342 -12.583) 14.123 14.660 ( -4.961 11.893 2.200) 13.073 15.492 ( 5.329 -3.948 3.099) 7.320 15.860 ( -0.113 -7.826 1.343) 7.941======================= Grid point 421 (68/222) =======================q-point: ( 0.22 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.073 ( 8.513 14.745 -7.848) 18.748 3.392 ( 8.460 14.653 4.124) 17.415 4.482 ( 6.971 12.074 -1.705) 14.045 4.692 ( -2.500 -4.330 -12.195) 13.180 6.250 ( 10.061 17.426 9.287) 22.162 7.181 ( 1.054 1.825 3.879) 4.415 12.725 ( 7.667 13.280 2.153) 15.485 13.480 ( 7.786 13.485 2.344) 15.747 14.408 ( 8.521 14.759 -1.226) 17.086 14.583 ( -4.068 -7.046 -16.591) 18.479 15.312 ( -0.229 -0.396 12.411) 12.420 16.097 ( -4.747 -8.222 -1.633) 9.633======================= Grid point 422 (69/222) =======================q-point: ( 0.28 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.354 ( 7.840 13.207 -10.061) 18.361 3.625 ( 1.963 14.915 4.039) 15.576 4.553 ( -6.298 -1.794 -10.870) 12.690 4.692 ( 3.496 5.986 -3.596) 7.809 6.556 ( 9.422 10.112 9.024) 16.506 7.209 ( 2.002 -1.640 5.276) 5.876 12.989 ( 7.531 13.069 -0.737) 15.101 13.705 ( 1.987 14.945 2.519) 15.285 14.401 ( -6.603 -8.563 -13.197) 17.061 14.678 ( 5.375 13.390 -0.326) 14.433 15.323 ( 2.451 -1.407 8.790) 9.233 15.931 ( -3.712 -9.950 -0.714) 10.643======================= Grid point 423 (70/222) =======================q-point: ( 0.33 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.583 ( 3.208 12.106 -10.752) 16.506 3.768 ( -1.597 13.997 3.458) 14.506 4.407 ( -4.782 -6.187 -12.524) 14.765 4.779 ( -1.882 8.460 -2.210) 8.944 6.766 ( 6.158 4.718 8.786) 11.721 7.216 ( 2.913 -5.400 6.200) 8.723 13.223 ( 4.241 12.300 -3.281) 13.418 13.847 ( -2.775 15.109 3.266) 15.705 14.203 ( -4.683 -10.065 -11.079) 15.684 14.852 ( -1.264 13.998 1.516) 14.137 15.364 ( 4.745 -3.168 5.034) 7.609 15.785 ( -1.533 -9.533 0.301) 9.660======================= Grid point 424 (71/222) =======================q-point: ( 0.39 0.22 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.673 ( -5.700 9.873 -9.072) 14.569 3.836 ( -6.071 10.515 1.526) 12.237 4.319 ( 2.417 -4.187 -12.938) 13.812 4.803 ( -4.678 8.103 -2.011) 9.571 6.845 ( -0.254 0.440 8.663) 8.678 7.211 ( 4.027 -6.975 6.547) 10.379 13.332 ( -4.917 8.516 -4.570) 10.844 13.904 ( -8.067 13.973 4.933) 16.872 14.094 ( 4.372 -7.573 -11.317) 14.302 14.910 ( -7.115 12.324 2.485) 14.446 15.398 ( 3.021 -5.233 3.009) 6.750 15.717 ( 3.875 -6.712 1.044) 7.820======================= Grid point 441 (72/222) =======================q-point: ( 0.28 0.28 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.609 ( 7.084 12.270 -11.694) 18.371 3.860 ( 5.093 8.822 3.817) 10.878 4.415 ( -5.127 -8.880 -13.090) 16.628 4.842 ( 3.550 6.150 -1.369) 7.232 6.734 ( 4.574 7.922 8.813) 12.702 7.161 ( -1.813 -3.140 6.325) 7.290 13.249 ( 7.425 12.860 -3.390) 15.232 13.946 ( 5.069 8.780 0.653) 10.160 14.200 ( -5.916 -10.247 -8.510) 14.574 14.941 ( 6.850 11.865 0.192) 13.702 15.300 ( -0.411 -0.712 6.955) 7.003 15.746 ( -4.954 -8.581 -0.330) 9.914======================= Grid point 442 (73/222) =======================q-point: ( 0.33 0.28 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.816 ( 1.604 11.497 -12.329) 16.934 3.984 ( 0.208 7.442 3.631) 8.283 4.242 ( -2.693 -9.605 -13.222) 16.563 4.920 ( -0.746 5.037 -1.229) 5.239 6.861 ( 1.927 5.106 8.479) 10.083 7.096 ( 0.616 -6.380 7.082) 9.552 13.472 ( 2.038 12.722 -5.654) 14.070 13.961 ( -1.010 -10.281 -10.090) 14.440 14.115 ( -2.267 7.483 4.504) 9.023 15.115 ( -1.393 12.028 2.240) 12.314 15.304 ( 2.720 -2.611 4.414) 5.806 15.604 ( -0.589 -8.744 -0.212) 8.767======================= Grid point 460 (74/222) =======================q-point: ( 0.33 0.33 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 320Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.038 ( -5.314 -9.204 -13.356) 17.068 4.038 ( 5.314 9.204 -13.356) 17.068 4.058 ( 0.000 0.000 4.295) 4.295 4.970 ( -0.000 -0.000 -1.069) 1.069 6.972 ( -3.018 -5.227 7.878) 9.924 6.972 ( 3.018 5.227 7.878) 9.924 13.724 ( -6.271 -10.861 -7.945) 14.846 13.724 ( 6.271 10.861 -7.945) 14.846 14.201 ( -0.000 -0.000 4.563) 4.563 15.275 ( -0.262 -0.454 4.330) 4.362 15.275 ( 0.262 0.454 4.330) 4.362 15.479 ( 0.000 0.000 -2.322) 2.322======================= Grid point 686 (75/222) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 222Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -0.000 0.000 22.887) 22.887 0.930 ( -0.000 -0.000 22.887) 22.887 2.510 ( 0.000 -0.000 61.533) 61.533 2.555 ( -0.000 -0.000 -5.051) 5.051 2.555 ( 0.000 0.000 -5.051) 5.051 7.186 ( 0.000 -0.000 -19.587) 19.587 11.897 ( -0.000 0.000 4.692) 4.692 11.897 ( 0.000 0.000 4.692) 4.692 12.671 ( 0.000 -0.000 -4.510) 4.510 12.671 ( 0.000 -0.000 -4.510) 4.510 15.159 ( 0.000 0.000 17.017) 17.017 16.121 ( 0.000 0.000 6.407) 6.407======================= Grid point 687 (76/222) =======================q-point: ( 0.06 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( 10.336 5.967 20.303) 23.551 1.394 ( 25.554 14.753 18.424) 34.786 2.523 ( 7.407 4.276 57.026) 57.664 2.591 ( 3.264 1.884 -4.673) 6.004 2.780 ( 18.435 10.643 -4.157) 21.689 7.155 ( -2.520 -1.455 -19.107) 19.327 11.943 ( 3.895 2.249 4.670) 6.484 11.968 ( 4.844 2.797 10.787) 12.151 12.718 ( 4.065 2.347 -4.531) 6.524 12.804 ( 11.253 6.497 -5.024) 13.931 15.171 ( 3.260 1.882 14.646) 15.122 16.091 ( -2.523 -1.457 6.338) 6.975======================= Grid point 688 (77/222) =======================q-point: ( 0.11 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( 14.808 8.549 16.251) 23.590 1.741 ( 8.002 4.620 30.749) 32.107 2.709 ( 7.096 4.097 -3.999) 9.117 3.056 ( 35.348 20.408 32.835) 52.384 3.309 ( 25.807 14.900 -5.133) 30.238 7.082 ( -3.526 -2.036 -17.447) 17.915 12.066 ( 6.564 3.790 4.714) 8.926 12.072 ( 4.060 2.344 20.035) 20.576 12.853 ( 7.586 4.380 -4.615) 9.901 13.155 ( 18.570 10.721 -6.634) 22.446 15.368 ( 13.570 7.835 5.833) 16.720 16.010 ( -4.406 -2.544 6.349) 8.136======================= Grid point 689 (78/222) =======================q-point: ( 0.17 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 14.904 8.605 13.412) 21.818 1.935 ( 10.029 5.790 25.410) 27.924 2.912 ( 10.401 6.005 -3.734) 12.577 3.856 ( 25.254 14.580 -3.268) 29.343 3.960 ( 36.947 21.331 18.049) 46.324 7.013 ( -2.065 -1.192 -14.125) 14.325 12.165 ( 4.424 2.554 22.780) 23.345 12.232 ( 7.686 4.438 5.006) 10.190 13.057 ( 10.032 5.792 -4.788) 12.534 13.611 ( 20.248 11.690 -9.572) 25.264 15.730 ( 16.012 9.245 -1.154) 18.526 15.902 ( -4.176 -2.411 6.770) 8.312======================= Grid point 690 (79/222) =======================q-point: ( 0.22 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 12.798 7.389 11.628) 18.804 2.196 ( 12.430 7.176 15.342) 21.009 3.167 ( 11.426 6.597 -3.984) 13.782 4.303 ( 14.735 8.507 -11.559) 20.569 4.823 ( 36.554 21.104 18.528) 46.096 7.007 ( 1.868 1.079 -8.985) 9.240 12.285 ( 6.159 3.556 20.569) 21.764 12.410 ( 7.815 4.512 5.556) 10.597 13.300 ( 10.950 6.322 -5.028) 13.607 14.038 ( 16.274 9.396 -13.594) 23.193 15.773 ( -4.398 -2.539 8.221) 9.664 16.103 ( 13.136 7.584 -4.458) 15.810======================= Grid point 691 (80/222) =======================q-point: ( 0.28 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.282 ( 9.931 5.734 10.523) 15.564 2.487 ( 12.760 7.367 6.534) 16.118 3.413 ( 9.648 5.570 -4.400) 11.978 4.531 ( 5.401 3.118 -15.570) 16.772 5.608 ( 31.860 18.394 16.062) 40.142 7.103 ( 6.442 3.719 -3.114) 8.064 12.447 ( 7.881 4.550 16.416) 18.769 12.586 ( 7.529 4.347 6.168) 10.660 13.546 ( 10.256 5.921 -5.261) 12.959 14.326 ( 8.519 4.918 -17.489) 20.065 15.692 ( -2.402 -1.387 10.499) 10.859 16.326 ( 6.013 3.472 -5.646) 8.949======================= Grid point 692 (81/222) =======================q-point: ( 0.33 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.476 ( 7.054 4.073 9.902) 12.822 2.772 ( 11.950 6.899 -0.648) 13.814 3.595 ( 6.159 3.556 -4.612) 8.476 4.570 ( -1.374 -0.793 -18.478) 18.546 6.269 ( 25.591 14.775 14.378) 32.862 7.285 ( 8.985 5.188 1.657) 10.507 12.639 ( 8.758 5.057 11.845) 15.575 12.752 ( 6.865 3.964 6.603) 10.317 13.760 ( 8.323 4.805 -5.420) 11.033 14.428 ( 0.811 0.468 -18.794) 18.817 15.665 ( -0.024 -0.014 10.770) 10.770 16.377 ( -1.301 -0.751 -4.874) 5.100======================= Grid point 693 (82/222) =======================q-point: ( 0.39 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.607 ( 4.460 2.575 9.600) 10.894 3.027 ( 10.147 5.858 -6.183) 13.248 3.695 ( 2.732 1.577 -4.473) 5.473 4.496 ( -4.548 -2.626 -20.059) 20.735 6.768 ( 17.843 10.301 13.381) 24.567 7.492 ( 8.568 4.947 4.609) 10.914 12.836 ( 8.176 4.720 7.610) 12.126 12.895 ( 5.465 3.155 6.761) 9.248 13.921 ( 5.710 3.297 -5.484) 8.576 14.391 ( -3.322 -1.918 -17.136) 17.560 15.682 ( 1.281 0.740 8.555) 8.682 16.288 ( -5.881 -3.395 -2.775) 7.336======================= Grid point 694 (83/222) =======================q-point: ( 0.44 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.683 ( 2.158 1.246 9.474) 9.796 3.222 ( 6.474 3.738 -9.779) 12.309 3.731 ( 0.687 0.397 -4.147) 4.222 4.390 ( -4.071 -2.350 -20.757) 21.283 7.077 ( 9.059 5.230 12.952) 16.649 7.656 ( 5.336 3.081 6.020) 8.614 12.994 ( 3.089 1.784 6.732) 7.619 12.996 ( 5.338 3.082 4.371) 7.556 14.020 ( 2.866 1.655 -5.490) 6.410 14.308 ( -3.287 -1.898 -14.755) 15.235 15.719 ( 1.863 1.076 5.427) 5.838 16.143 ( -5.914 -3.415 0.083) 6.830======================= Grid point 695 (84/222) =======================q-point: (-0.50 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 464Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.707 ( 0.000 0.000 9.439) 9.439 3.300 ( 0.000 0.000 -11.040) 11.040 3.738 ( 0.000 0.000 -3.978) 3.978 4.338 ( 0.000 0.000 -20.947) 20.947 7.181 ( 0.000 0.000 12.860) 12.860 7.720 ( 0.000 0.000 6.403) 6.403 13.030 ( 0.000 0.000 6.694) 6.694 13.061 ( 0.000 0.000 3.076) 3.076 14.052 ( 0.000 0.000 -5.484) 5.484 14.267 ( 0.000 0.000 -13.661) 13.661 15.748 ( 0.000 0.000 3.433) 3.433 16.064 ( 0.000 0.000 2.006) 2.006======================= Grid point 706 (85/222) =======================q-point: ( 0.06 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.292 ( 9.351 16.197 16.981) 25.261 1.676 ( 5.566 9.640 28.568) 30.660 2.686 ( 5.625 9.744 -2.955) 11.632 2.864 ( 16.484 28.551 38.433) 50.636 3.122 ( 13.416 23.237 -5.558) 27.402 7.103 ( -2.019 -3.497 -18.037) 18.484 12.039 ( 4.107 7.114 4.595) 9.412 12.040 ( 2.269 3.929 17.874) 18.441 12.809 ( 3.907 6.768 -4.302) 8.921 13.044 ( 9.734 16.859 -6.205) 20.432 15.290 ( 6.292 10.898 8.430) 15.146 16.036 ( -2.324 -4.025 6.308) 7.835======================= Grid point 707 (86/222) =======================q-point: ( 0.11 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( 9.953 19.012 13.925) 25.582 1.845 ( 7.367 6.544 28.143) 29.818 2.889 ( 5.478 13.149 -4.338) 14.890 3.594 ( 26.759 30.268 19.230) 44.744 3.645 ( 23.504 20.252 -0.011) 31.026 7.032 ( -2.207 -2.700 -15.549) 15.936 12.118 ( 3.203 2.881 21.694) 22.118 12.209 ( 5.285 9.931 5.022) 12.320 12.982 ( 7.163 8.671 -4.261) 12.027 13.436 ( 15.422 16.667 -8.470) 24.236 15.586 ( 12.676 13.444 0.968) 18.502 15.939 ( -3.766 -4.540 6.627) 8.872======================= Grid point 708 (87/222) =======================q-point: ( 0.17 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( 7.862 16.948 12.630) 22.551 2.087 ( 10.486 10.687 18.091) 23.483 3.136 ( 6.246 15.732 -4.058) 17.407 4.113 ( 17.630 11.444 -9.773) 23.180 4.455 ( 32.920 27.413 20.245) 47.382 6.993 ( 0.126 -0.489 -11.289) 11.300 12.217 ( 4.913 3.338 20.706) 21.541 12.404 ( 4.420 12.156 5.520) 14.064 13.216 ( 8.760 10.230 -4.512) 14.204 13.862 ( 16.056 12.933 -11.875) 23.792 15.814 ( -3.753 -3.263 6.983) 8.573 15.949 ( 13.162 8.954 -2.734) 16.152======================= Grid point 709 (88/222) =======================q-point: ( 0.22 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.257 ( 7.146 13.768 9.354) 18.114 2.382 ( 9.413 13.180 10.798) 19.465 3.397 ( 5.341 15.878 -4.274) 17.289 4.433 ( 10.109 4.552 -13.808) 17.707 5.259 ( 31.494 22.451 17.233) 42.343 7.040 ( 4.346 2.315 -5.678) 7.515 12.356 ( 6.841 4.196 17.013) 18.811 12.596 ( 3.188 13.378 6.280) 15.119 13.472 ( 8.431 10.959 -4.877) 14.662 14.208 ( 11.714 7.204 -15.841) 20.978 15.715 ( -3.009 -3.192 9.631) 10.583 16.220 ( 9.654 3.792 -5.215) 11.609======================= Grid point 710 (89/222) =======================q-point: ( 0.28 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.491 ( 4.099 13.560 7.135) 15.861 2.664 ( 9.241 11.402 4.448) 15.336 3.616 ( 2.379 14.286 -4.616) 15.201 4.556 ( 2.407 -0.447 -17.214) 17.387 5.966 ( 27.556 17.358 15.168) 35.926 7.182 ( 8.088 4.058 -0.325) 9.055 12.531 ( 8.231 4.691 12.392) 15.598 12.777 ( 2.148 13.818 7.064) 15.667 13.710 ( 6.591 10.530 -5.299) 13.506 14.392 ( 4.658 1.630 -18.369) 19.020 15.659 ( -0.511 -1.971 11.010) 11.196 16.341 ( 3.460 -2.005 -5.193) 6.555======================= Grid point 711 (90/222) =======================q-point: ( 0.33 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.662 ( 0.218 13.563 7.169) 15.343 2.925 ( 9.241 9.024 -2.238) 13.108 3.755 ( -1.288 11.974 -4.794) 12.962 4.531 ( -2.595 -2.983 -19.230) 19.632 6.536 ( 21.606 12.026 13.845) 28.339 7.377 ( 9.460 3.807 3.461) 10.769 12.722 ( 8.395 4.474 7.810) 12.308 12.942 ( 1.076 13.643 7.620) 15.664 13.898 ( 3.988 8.731 -5.897) 11.265 14.416 ( -1.138 -1.392 -17.478) 17.571 15.654 ( 1.532 -1.215 9.862) 10.055 16.310 ( -2.020 -5.789 -3.703) 7.163======================= Grid point 712 (91/222) =======================q-point: ( 0.39 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.770 ( -2.912 12.927 7.577) 15.264 3.151 ( 7.453 6.928 -7.341) 12.547 3.815 ( -3.991 9.820 -4.808) 11.640 4.434 ( -4.242 -3.287 -20.035) 20.741 6.935 ( 13.961 6.465 13.144) 20.235 7.561 ( 8.163 1.801 5.583) 10.052 12.893 ( 6.490 3.355 4.143) 8.399 13.080 ( -0.475 12.807 7.665) 14.934 14.014 ( 1.473 5.026 -7.119) 8.838 14.358 ( -3.505 -0.482 -14.006) 14.446 15.680 ( 2.640 -0.923 7.021) 7.557 16.185 ( -4.485 -6.647 -1.221) 8.111======================= Grid point 713 (92/222) =======================q-point: ( 0.44 0.06 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.821 ( -5.402 11.906 7.797) 15.222 3.297 ( 2.502 4.022 -10.048) 11.109 3.826 ( -4.833 8.429 -4.859) 10.864 4.348 ( -2.184 -1.460 -20.119) 20.290 7.138 ( 5.367 0.988 12.902) 14.009 7.674 ( 4.313 -1.312 6.447) 7.866 12.995 ( 2.307 1.425 2.428) 3.640 13.168 ( -3.340 10.858 7.056) 13.373 14.052 ( 0.313 0.476 -8.849) 8.868 14.312 ( -3.237 3.307 -10.381) 11.366 15.718 ( 2.515 -1.345 4.135) 5.023 16.062 ( -2.105 -4.351 1.443) 5.044======================= Grid point 725 (93/222) =======================q-point: ( 0.11 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( 5.942 10.293 20.024) 23.285 2.051 ( 11.887 20.589 11.520) 26.417 3.183 ( 9.047 15.669 -4.325) 18.603 3.999 ( 10.332 17.895 -9.339) 22.675 4.295 ( 20.992 36.360 21.700) 47.261 6.990 ( -0.618 -1.070 -12.113) 12.176 12.192 ( 2.687 4.655 21.046) 21.722 12.437 ( 7.197 12.466 4.381) 15.047 13.192 ( 7.119 12.331 -3.855) 14.751 13.782 ( 10.075 17.450 -11.337) 23.120 15.837 ( -3.140 -5.439 7.520) 9.798 15.867 ( 8.070 13.978 -2.750) 16.373======================= Grid point 726 (94/222) =======================q-point: ( 0.17 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.233 ( 7.887 10.698 10.817) 17.137 2.437 ( 8.248 21.421 10.247) 25.137 3.489 ( 6.270 18.824 -4.155) 20.271 4.308 ( 9.926 8.144 -12.746) 18.092 5.018 ( 24.782 28.964 18.416) 42.334 7.004 ( 2.102 1.765 -7.263) 7.764 12.306 ( 4.666 5.607 17.593) 19.045 12.683 ( 5.044 15.232 4.667) 16.710 13.457 ( 8.111 13.925 -3.880) 16.576 14.098 ( 10.009 10.347 -14.810) 20.654 15.731 ( -3.173 -4.468 9.147) 10.663 16.110 ( 7.771 6.427 -4.608) 11.087======================= Grid point 727 (95/222) =======================q-point: ( 0.22 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( 8.828 10.091 2.934) 13.725 2.750 ( 3.431 21.537 9.239) 23.685 3.756 ( 2.365 19.281 -4.407) 19.920 4.485 ( 5.432 0.759 -16.118) 17.026 5.700 ( 24.873 21.813 16.078) 36.783 7.099 ( 5.690 3.672 -2.034) 7.071 12.461 ( 6.356 6.398 13.008) 15.829 12.906 ( 2.237 17.050 5.485) 18.049 13.728 ( 6.409 14.719 -4.422) 16.652 14.311 ( 6.769 3.054 -17.549) 19.055 15.650 ( -1.600 -3.321 10.805) 11.416 16.245 ( 4.786 -1.218 -4.916) 6.968======================= Grid point 728 (96/222) =======================q-point: ( 0.28 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.726 ( 7.658 10.025 -2.696) 12.900 2.987 ( 0.326 20.165 7.716) 21.593 3.941 ( -2.145 17.451 -5.099) 18.307 4.520 ( 0.487 -2.908 -18.110) 18.348 6.288 ( 22.029 15.044 14.491) 30.358 7.258 ( 8.140 3.424 2.230) 9.108 12.644 ( 7.201 6.752 8.207) 12.837 13.097 ( -0.001 17.727 6.437) 18.860 13.951 ( 2.820 13.222 -6.001) 14.791 14.395 ( 2.376 -0.907 -16.936) 17.126 15.613 ( 0.696 -2.610 10.738) 11.073 16.253 ( 0.901 -6.638 -3.950) 7.777======================= Grid point 729 (97/222) =======================q-point: ( 0.33 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.930 ( 3.154 11.528 -4.066) 12.625 3.173 ( 0.317 16.742 3.717) 17.153 4.027 ( -5.791 13.765 -6.473) 16.276 4.466 ( -2.820 -2.721 -18.063) 18.483 6.741 ( 16.752 8.642 13.513) 23.192 7.428 ( 8.521 1.184 5.029) 9.965 12.831 ( 6.515 6.498 3.807) 9.958 13.256 ( -1.879 17.446 7.258) 18.989 14.067 ( -1.003 6.257 -10.067) 11.896 14.408 ( -0.713 2.492 -11.281) 11.575 15.617 ( 2.509 -2.521 8.556) 9.266 16.162 ( -1.935 -8.755 -2.022) 9.191======================= Grid point 730 (98/222) =======================q-point: ( 0.39 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.053 ( -3.186 13.470 -1.435) 13.916 3.329 ( 0.638 12.105 -2.297) 12.338 4.027 ( -6.717 8.957 -8.893) 14.297 4.394 ( -3.932 0.921 -16.058) 16.558 7.025 ( 9.594 2.753 13.029) 16.413 7.558 ( 6.760 -2.123 6.512) 9.623 12.980 ( 3.486 5.306 0.549) 6.373 13.373 ( -4.259 16.435 7.854) 18.707 14.054 ( -1.624 -1.879 -13.526) 13.752 14.432 ( -3.336 8.695 -5.677) 10.907 15.644 ( 3.464 -2.797 5.605) 7.158 16.039 ( -1.946 -7.653 0.423) 7.908======================= Grid point 731 (99/222) =======================q-point: ( 0.44 0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.092 ( -7.524 13.031 -0.015) 15.047 3.402 ( -4.439 7.689 -4.853) 10.119 4.006 ( -4.301 7.449 -10.421) 13.512 4.363 ( -2.499 4.329 -14.616) 15.447 7.121 ( 1.424 -2.467 12.899) 13.210 7.607 ( 3.028 -5.245 6.957) 9.224 13.039 ( -1.609 2.787 -0.661) 3.285 13.422 ( -8.306 14.386 8.116) 18.488 14.023 ( 1.648 -2.855 -14.104) 14.484 14.449 ( -5.641 9.770 -4.227) 12.047 15.664 ( 2.292 -3.969 3.882) 6.006 15.977 ( 2.447 -4.238 1.947) 5.266======================= Grid point 745 (100/222) =======================q-point: ( 0.17 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.452 ( 6.620 11.466 3.443) 13.680 2.843 ( 10.811 18.725 8.672) 23.296 3.847 ( 9.613 16.651 -3.955) 19.629 4.429 ( 2.232 3.866 -15.951) 16.564 5.587 ( 16.216 28.087 16.552) 36.412 7.068 ( 2.677 4.636 -2.735) 6.011 12.438 ( 4.444 7.696 13.308) 16.002 12.982 ( 8.325 14.419 4.181) 17.167 13.753 ( 8.912 15.437 -3.351) 18.137 14.258 ( 3.256 5.639 -17.461) 18.636 15.647 ( -2.179 -3.775 10.689) 11.543 16.191 ( 0.974 1.688 -4.724) 5.111======================= Grid point 746 (101/222) =======================q-point: ( 0.22 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.685 ( 7.693 10.536 -3.308) 13.458 3.165 ( 4.649 19.431 7.878) 21.476 4.127 ( 2.553 17.463 -4.389) 18.186 4.465 ( 1.745 -2.727 -17.997) 18.286 6.115 ( 17.224 19.955 15.034) 30.346 7.181 ( 4.972 4.356 1.356) 6.748 12.607 ( 5.854 8.255 8.546) 13.246 13.243 ( 4.246 16.379 4.333) 17.466 14.042 ( 5.003 16.490 -4.013) 17.693 14.327 ( 3.089 -1.365 -17.563) 17.884 15.587 ( -0.943 -2.963 11.146) 11.571 16.179 ( -0.181 -5.151 -3.924) 6.478======================= Grid point 747 (102/222) =======================q-point: ( 0.28 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.919 ( 7.570 9.774 -8.726) 15.132 3.391 ( -0.584 19.406 7.354) 20.761 4.249 ( -5.267 10.351 -9.972) 15.308 4.469 ( 1.397 0.374 -13.882) 13.957 6.560 ( 15.543 12.351 13.944) 24.261 7.311 ( 6.281 1.849 4.458) 7.921 12.796 ( 6.250 8.436 3.858) 11.185 13.451 ( 0.589 17.242 4.850) 17.921 14.167 ( -3.980 4.854 -12.591) 14.069 14.415 ( 5.493 6.520 -7.608) 11.427 15.557 ( 0.876 -3.001 9.841) 10.326 16.094 ( -1.181 -8.933 -2.438) 9.335======================= Grid point 748 (103/222) =======================q-point: ( 0.33 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.127 ( 5.247 9.240 -12.101) 16.104 3.539 ( -3.784 18.524 6.577) 20.018 4.183 ( -6.188 -0.574 -16.660) 17.781 4.510 ( -3.086 9.019 -7.743) 12.281 6.882 ( 11.294 5.803 13.229) 18.337 7.421 ( 6.238 -1.862 6.495) 9.196 12.976 ( 4.765 8.056 -0.241) 9.363 13.607 ( -2.217 17.094 5.557) 18.111 14.080 ( -4.918 -3.647 -14.536) 15.773 14.574 ( 0.272 13.004 -3.059) 13.361 15.555 ( 2.666 -3.590 7.272) 8.537 15.978 ( -1.136 -9.458 -0.475) 9.538======================= Grid point 749 (104/222) =======================q-point: ( 0.39 0.17 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.260 ( -0.404 8.121 -12.811) 15.173 3.630 ( -6.315 16.698 5.418) 18.657 4.077 ( -2.616 -2.978 -18.747) 19.161 4.532 ( -6.030 11.376 -6.021) 14.213 7.054 ( 4.851 0.433 12.859) 13.751 7.482 ( 4.873 -5.289 7.510) 10.398 13.097 ( 0.318 6.391 -2.886) 7.020 13.711 ( -5.757 17.007 7.350) 19.401 13.967 ( -1.433 -5.914 -14.890) 16.085 14.665 ( -5.111 13.535 -1.800) 14.579 15.570 ( 3.365 -4.516 4.761) 7.374 15.889 ( 1.202 -7.455 1.422) 7.684======================= Grid point 764 (105/222) =======================q-point: ( 0.22 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.900 ( 6.381 11.053 -8.857) 15.535 3.500 ( 8.189 14.183 6.898) 17.770 4.378 ( -3.021 -5.233 -19.711) 20.617 4.431 ( 7.064 12.235 -3.677) 14.598 6.483 ( 9.765 16.913 14.149) 24.117 7.264 ( 2.247 3.892 4.200) 6.151 12.784 ( 5.468 9.471 3.909) 11.614 13.537 ( 7.488 12.970 3.032) 15.280 14.256 ( -2.520 -4.365 -16.471) 17.225 14.372 ( 8.832 15.297 -2.489) 17.838 15.534 ( -1.318 -2.282 10.394) 10.723 16.055 ( -4.085 -7.076 -2.624) 8.582======================= Grid point 765 (106/222) =======================q-point: ( 0.28 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.118 ( 6.462 10.321 -13.292) 18.026 3.727 ( 2.077 14.124 5.991) 15.482 4.244 ( -5.287 -6.189 -19.516) 21.145 4.627 ( 2.172 10.732 -3.757) 11.577 6.779 ( 9.100 9.782 13.404) 18.925 7.328 ( 2.900 -0.156 6.424) 7.050 12.975 ( 5.539 9.548 -0.518) 11.050 13.748 ( 2.680 11.507 0.118) 11.816 14.143 ( -5.173 -3.370 -11.091) 12.693 14.657 ( 6.209 14.615 -1.975) 16.002 15.497 ( 0.040 -2.897 8.708) 9.177 15.912 ( -2.745 -9.172 -1.201) 9.649======================= Grid point 766 (107/222) =======================q-point: ( 0.33 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.311 ( 3.913 9.486 -16.149) 19.134 3.861 ( -1.692 12.823 4.325) 13.638 4.088 ( -5.026 -6.378 -18.210) 19.939 4.725 ( -2.610 10.323 -3.485) 11.203 6.980 ( 5.957 4.361 12.773) 14.753 7.359 ( 3.260 -4.231 7.958) 9.584 13.147 ( 3.044 9.161 -4.204) 10.529 13.841 ( 0.631 0.885 -9.528) 9.590 14.047 ( -6.478 6.127 1.241) 9.002 14.859 ( -0.080 14.886 -1.032) 14.922 15.478 ( 1.707 -4.011 6.303) 7.664 15.792 ( -0.080 -9.335 0.382) 9.343======================= Grid point 767 (108/222) =======================q-point: ( 0.39 0.22 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.402 ( -3.676 6.366 -17.026) 18.545 3.930 ( -7.160 12.401 7.096) 15.981 3.983 ( 3.059 -5.298 -21.181) 22.047 4.752 ( -5.504 9.533 -3.336) 11.502 7.056 ( -0.084 0.145 12.474) 12.476 7.364 ( 3.554 -6.156 8.554) 11.122 13.227 ( -3.739 6.476 -5.870) 9.506 13.832 ( 3.708 -6.423 -15.132) 16.852 14.033 ( -7.953 13.775 8.216) 17.903 14.935 ( -7.505 13.000 -0.414) 15.016 15.474 ( 2.754 -4.771 4.701) 7.242 15.742 ( 4.313 -7.470 1.395) 8.738======================= Grid point 784 (109/222) =======================q-point: ( 0.28 0.28 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.324 ( 5.928 10.268 -16.771) 20.538 3.931 ( 2.962 5.131 -1.465) 6.103 4.111 ( -3.069 -5.316 -12.785) 14.182 4.801 ( 3.742 6.482 -2.938) 8.041 6.949 ( 4.280 7.413 12.722) 15.333 7.307 ( -1.102 -1.909 8.134) 8.428 13.168 ( 5.575 9.656 -4.635) 12.074 13.831 ( -1.950 -3.378 -13.108) 13.676 14.150 ( 2.640 4.573 4.550) 6.970 14.936 ( 7.461 12.923 -0.993) 14.955 15.445 ( -1.340 -2.321 7.483) 7.948 15.738 ( -4.736 -8.203 -0.439) 9.482======================= Grid point 785 (110/222) =======================q-point: ( 0.33 0.28 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.504 ( 1.924 9.916 -18.876) 21.409 3.887 ( -1.107 -8.295 -20.654) 22.284 4.106 ( -1.674 6.338 6.628) 9.322 4.884 ( -0.848 5.470 -2.606) 6.118 7.065 ( 1.836 4.393 11.958) 12.871 7.262 ( 0.738 -5.253 9.411) 10.803 13.336 ( 1.402 9.798 -7.918) 12.675 13.720 ( -0.771 -8.901 -13.997) 16.605 14.237 ( -1.773 8.526 8.086) 11.883 15.143 ( 0.177 13.536 0.105) 13.538 15.406 ( -0.086 -2.999 5.683) 6.426 15.604 ( 0.566 -9.856 0.327) 9.878======================= Grid point 803 (111/222) =======================q-point: ( 0.33 0.33 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 330Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.701 ( -4.930 -8.539 -20.608) 22.845 3.701 ( 4.930 8.539 -20.608) 22.845 4.173 ( -0.000 -0.000 7.444) 7.444 4.938 ( -0.000 -0.000 -2.342) 2.342 7.159 ( -2.524 -4.371 10.787) 11.909 7.159 ( 2.524 4.371 10.787) 11.909 13.532 ( -4.922 -8.525 -11.262) 14.958 13.532 ( 4.922 8.525 -11.262) 14.958 14.326 ( -0.000 -0.000 8.334) 8.334 15.373 ( -0.193 -0.333 5.440) 5.454 15.373 ( 0.193 0.333 5.440) 5.454 15.412 ( 0.000 0.000 -4.710) 4.710======================= Grid point 1029 (112/222) =======================q-point: ( 0.00 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 0.000 0.000 20.441) 20.441 1.346 ( 0.000 0.000 20.441) 20.441 2.431 ( -0.000 0.000 -7.870) 7.870 2.431 ( 0.000 -0.000 -7.870) 7.870 3.627 ( 0.000 0.000 55.011) 55.011 6.738 ( 0.000 0.000 -26.965) 26.965 12.005 ( 0.000 0.000 6.439) 6.439 12.005 ( 0.000 0.000 6.439) 6.439 12.567 ( -0.000 -0.000 -6.255) 6.255 12.567 ( 0.000 0.000 -6.255) 6.255 15.513 ( 0.000 0.000 19.180) 19.180 16.224 ( 0.000 -0.000 3.672) 3.672======================= Grid point 1030 (113/222) =======================q-point: ( 0.06 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.439 ( 7.811 4.510 19.230) 21.240 1.717 ( 25.547 14.750 15.963) 33.541 2.476 ( 3.896 2.249 -7.406) 8.665 2.651 ( 17.705 10.222 -7.609) 21.814 3.621 ( 1.677 0.968 54.633) 54.668 6.717 ( -1.658 -0.957 -26.505) 26.574 12.050 ( 3.882 2.241 6.424) 7.833 12.133 ( 9.826 5.673 7.396) 13.544 12.614 ( 4.019 2.320 -6.282) 7.810 12.691 ( 10.457 6.038 -6.648) 13.784 15.498 ( -0.312 -0.180 18.376) 18.380 16.193 ( -2.598 -1.500 3.619) 4.700======================= Grid point 1031 (114/222) =======================q-point: ( 0.11 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( 12.330 7.119 16.795) 22.018 2.221 ( 15.203 8.778 19.731) 26.411 2.609 ( 7.657 4.421 -6.517) 10.984 3.153 ( 24.281 14.018 -8.093) 29.182 3.843 ( 19.521 11.270 44.298) 49.703 6.678 ( -1.281 -0.740 -24.639) 24.683 12.174 ( 6.710 3.874 6.501) 10.115 12.374 ( 9.817 5.668 11.954) 16.474 12.747 ( 7.457 4.305 -6.397) 10.727 13.013 ( 16.758 9.675 -7.981) 20.932 15.554 ( 5.912 3.413 12.753) 14.465 16.113 ( -4.181 -2.414 3.727) 6.100======================= Grid point 1032 (115/222) =======================q-point: ( 0.17 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.976 ( 13.205 7.624 14.657) 21.150 2.437 ( 6.002 3.465 25.187) 26.124 2.819 ( 10.428 6.021 -6.043) 13.473 3.680 ( 20.336 11.741 -10.893) 25.886 4.462 ( 32.048 18.503 30.089) 47.695 6.682 ( 2.085 1.204 -20.403) 20.545 12.346 ( 8.108 4.681 6.877) 11.617 12.555 ( 6.149 3.550 17.266) 18.669 12.947 ( 9.803 5.660 -6.655) 13.131 13.414 ( 17.356 10.020 -10.610) 22.676 15.758 ( 10.881 6.282 4.167) 13.237 16.016 ( -3.886 -2.243 4.460) 6.326======================= Grid point 1033 (116/222) =======================q-point: ( 0.22 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.264 ( 11.727 6.771 13.234) 18.934 2.561 ( 5.340 3.083 21.574) 22.438 3.070 ( 11.075 6.394 -6.225) 14.223 4.043 ( 11.112 6.416 -15.125) 19.835 5.220 ( 33.028 19.069 22.419) 44.239 6.789 ( 7.389 4.266 -13.779) 16.206 12.537 ( 8.411 4.856 7.567) 12.312 12.672 ( 4.511 2.604 18.977) 19.678 13.184 ( 10.677 6.164 -7.035) 14.194 13.769 ( 12.994 7.502 -14.156) 20.628 15.907 ( -1.509 -0.871 5.360) 5.636 16.043 ( 9.018 5.207 -1.457) 10.515======================= Grid point 1034 (117/222) =======================q-point: ( 0.28 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.505 ( 9.296 5.367 12.389) 16.392 2.688 ( 5.792 3.344 14.278) 15.767 3.307 ( 9.317 5.379 -6.678) 12.662 4.193 ( 2.388 1.379 -19.282) 19.478 5.942 ( 29.643 17.114 18.209) 38.771 7.010 ( 11.498 6.638 -6.784) 14.909 12.726 ( 8.060 4.653 8.329) 12.490 12.775 ( 4.657 2.689 17.238) 18.058 13.423 ( 10.031 5.791 -7.419) 13.755 13.992 ( 6.443 3.720 -17.151) 18.695 15.866 ( -1.342 -0.775 7.656) 7.811 16.221 ( 5.412 3.125 -5.024) 8.019======================= Grid point 1035 (118/222) =======================q-point: ( 0.33 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.688 ( 6.698 3.867 11.886) 14.181 2.823 ( 5.902 3.408 6.475) 9.401 3.485 ( 6.136 3.543 -6.906) 9.895 4.178 ( -3.076 -1.776 -21.864) 22.150 6.561 ( 24.165 13.952 15.559) 31.949 7.290 ( 12.444 7.184 -1.442) 14.441 12.888 ( 5.125 2.959 13.732) 14.953 12.901 ( 7.148 4.127 8.870) 12.116 13.634 ( 8.202 4.735 -7.683) 12.195 14.073 ( 0.994 0.574 -18.176) 18.212 15.845 ( -0.675 -0.390 8.064) 8.101 16.279 ( -0.225 -0.130 -5.195) 5.201======================= Grid point 1036 (119/222) =======================q-point: ( 0.39 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.813 ( 4.264 2.462 11.555) 12.560 2.955 ( 5.518 3.186 -0.477) 6.389 3.588 ( 3.011 1.739 -6.706) 7.554 4.077 ( -5.261 -3.038 -22.929) 23.720 7.035 ( 17.064 9.852 13.931) 24.131 7.557 ( 10.476 6.048 1.865) 12.240 13.004 ( 4.902 2.830 9.821) 11.335 13.048 ( 5.502 3.177 9.069) 11.072 13.794 ( 5.682 3.280 -7.789) 10.184 14.058 ( -1.802 -1.041 -17.345) 17.469 15.831 ( -0.488 -0.282 7.112) 7.135 16.227 ( -3.806 -2.197 -3.550) 5.649======================= Grid point 1037 (120/222) =======================q-point: ( 0.44 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.885 ( 2.064 1.192 11.336) 11.584 3.066 ( 3.874 2.237 -5.489) 7.081 3.632 ( 0.979 0.565 -6.286) 6.387 3.962 ( -4.252 -2.455 -23.093) 23.609 7.333 ( 8.776 5.067 13.132) 16.588 7.751 ( 6.095 3.519 3.498) 7.859 13.101 ( 3.242 1.872 6.631) 7.615 13.147 ( 3.034 1.752 9.039) 9.695 13.892 ( 2.876 1.661 -7.792) 8.470 14.011 ( -1.922 -1.110 -15.865) 16.019 15.825 ( -0.069 -0.040 5.524) 5.525 16.133 ( -3.725 -2.150 -1.220) 4.471======================= Grid point 1038 (121/222) =======================q-point: (-0.50 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 455Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.908 ( 0.000 0.000 11.254) 11.254 3.114 ( 0.000 0.000 -7.376) 7.376 3.641 ( 0.000 0.000 -6.073) 6.073 3.908 ( 0.000 0.000 -23.018) 23.018 7.433 ( 0.000 0.000 12.918) 12.918 7.823 ( 0.000 0.000 3.955) 3.955 13.140 ( 0.000 0.000 5.347) 5.347 13.182 ( 0.000 0.000 8.995) 8.995 13.925 ( 0.000 0.000 -7.780) 7.780 13.986 ( 0.000 0.000 -15.130) 15.130 15.825 ( 0.000 0.000 4.565) 4.565 16.085 ( 0.000 0.000 0.068) 0.068======================= Grid point 1049 (122/222) =======================q-point: ( 0.06 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 7.669 13.283 17.286) 23.109 2.102 ( 10.795 18.698 17.427) 27.746 2.581 ( 4.796 8.307 -6.876) 11.802 2.993 ( 12.988 22.495 -7.787) 27.117 3.737 ( 7.833 13.567 48.657) 51.117 6.687 ( -0.981 -1.699 -25.338) 25.414 12.145 ( 4.052 7.018 6.348) 10.294 12.302 ( 5.678 9.834 10.276) 15.315 12.708 ( 4.091 7.086 -6.094) 10.203 12.910 ( 8.817 15.272 -7.586) 19.197 15.523 ( 2.180 3.775 14.854) 15.481 16.138 ( -2.271 -3.933 3.650) 5.826======================= Grid point 1050 (123/222) =======================q-point: ( 0.11 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( 8.831 16.787 14.998) 24.181 2.362 ( 6.725 5.115 24.085) 25.524 2.787 ( 6.232 12.946 -6.429) 15.740 3.472 ( 18.070 16.886 -9.439) 26.472 4.199 ( 22.348 24.250 34.800) 47.943 6.669 ( 0.395 0.231 -22.256) 22.261 12.312 ( 5.209 9.720 6.418) 12.759 12.481 ( 6.325 4.776 14.926) 16.900 12.885 ( 6.657 9.443 -5.723) 12.893 13.260 ( 13.643 14.405 -9.590) 22.037 15.667 ( 7.469 7.896 7.295) 13.091 16.047 ( -3.291 -4.002 4.126) 6.623======================= Grid point 1051 (124/222) =======================q-point: ( 0.17 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.232 ( 6.766 17.133 13.561) 22.874 2.497 ( 5.779 3.046 23.158) 24.061 3.039 ( 6.353 15.477 -6.157) 17.828 3.890 ( 14.551 8.969 -13.113) 21.544 4.895 ( 28.696 24.375 25.177) 45.293 6.725 ( 4.456 3.411 -16.706) 17.623 12.499 ( 4.742 9.911 7.787) 13.467 12.620 ( 5.587 3.681 16.869) 18.147 13.114 ( 7.843 11.011 -5.962) 14.776 13.624 ( 13.412 10.493 -12.632) 21.202 15.890 ( 6.502 5.567 1.430) 8.678 15.969 ( 0.568 -1.470 4.092) 4.385======================= Grid point 1052 (125/222) =======================q-point: ( 0.22 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.478 ( 4.884 11.951 13.028) 18.342 2.645 ( 5.436 7.659 16.405) 18.903 3.295 ( 5.021 15.643 -6.423) 17.640 4.130 ( 6.931 2.282 -17.471) 18.934 5.620 ( 28.858 20.780 19.933) 40.767 6.893 ( 9.275 6.148 -9.760) 14.802 12.653 ( 4.882 4.533 12.089) 13.803 12.770 ( 4.471 9.468 12.836) 16.565 13.360 ( 7.529 11.460 -6.623) 15.228 13.901 ( 9.184 5.576 -15.784) 19.094 15.876 ( -1.600 -2.066 6.936) 7.411 16.130 ( 8.030 3.073 -3.829) 9.412======================= Grid point 1053 (126/222) =======================q-point: ( 0.28 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.648 ( 5.105 5.969 9.965) 12.689 2.821 ( 2.758 12.516 11.129) 16.973 3.506 ( 2.152 13.929 -6.934) 15.708 4.188 ( 0.194 -1.572 -20.633) 20.694 6.277 ( 25.793 16.323 16.700) 34.794 7.146 ( 12.049 6.869 -3.645) 14.340 12.773 ( 5.809 1.733 12.287) 13.701 12.947 ( 2.913 12.695 10.548) 16.760 13.587 ( 5.932 10.321 -7.464) 14.051 14.048 ( 3.726 2.094 -17.352) 17.870 15.840 ( -0.350 -1.893 8.028) 8.255 16.240 ( 3.557 -1.293 -5.136) 6.380======================= Grid point 1054 (127/222) =======================q-point: ( 0.33 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.782 ( 4.740 4.042 5.582) 8.364 2.976 ( 0.451 13.096 7.709) 15.203 3.639 ( -1.031 11.031 -7.455) 13.354 4.130 ( -3.881 -2.558 -21.842) 22.331 6.815 ( 20.506 11.418 14.613) 27.648 7.419 ( 11.944 5.547 0.570) 13.181 12.890 ( 6.199 0.866 9.576) 11.440 13.113 ( 1.236 13.300 9.948) 16.655 13.756 ( 3.753 6.579 -8.841) 11.642 14.090 ( -0.497 2.193 -16.196) 16.352 15.821 ( 0.243 -2.029 7.671) 7.938 16.233 ( -0.691 -4.358 -4.257) 6.131======================= Grid point 1055 (128/222) =======================q-point: ( 0.39 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( 2.791 3.848 3.268) 5.769 3.096 ( -0.828 11.804 3.733) 12.408 3.692 ( -3.022 7.153 -8.448) 11.475 4.029 ( -5.328 -0.639 -21.065) 21.738 7.195 ( 13.440 6.172 13.416) 19.968 7.647 ( 9.329 2.783 2.986) 10.183 12.995 ( 5.398 -0.073 6.600) 8.527 13.246 ( -1.054 12.984 9.534) 16.143 13.836 ( 2.037 -0.421 -11.302) 11.492 14.100 ( -2.972 6.601 -12.584) 14.518 15.808 ( 0.694 -2.033 6.332) 6.687 16.152 ( -2.491 -5.051 -2.201) 6.047======================= Grid point 1056 (129/222) =======================q-point: ( 0.44 0.06 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.947 ( -0.297 3.648 3.193) 4.857 3.175 ( -2.877 9.624 0.166) 10.047 3.691 ( -2.601 3.446 -10.304) 11.172 3.957 ( -4.304 3.529 -18.879) 19.683 7.392 ( 5.252 0.889 12.927) 13.981 7.779 ( 4.512 -0.816 4.003) 6.087 13.062 ( 3.052 -1.607 4.735) 5.858 13.325 ( -4.391 11.934 9.212) 15.702 13.839 ( 2.249 -4.763 -12.801) 13.843 14.117 ( -4.738 9.478 -9.991) 14.564 15.805 ( 1.148 -1.934 4.903) 5.394 16.076 ( -0.754 -3.451 -0.232) 3.541======================= Grid point 1068 (130/222) =======================q-point: ( 0.11 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( 10.873 18.833 13.050) 25.362 2.444 ( 2.270 3.932 23.642) 24.074 3.082 ( 9.195 15.926 -6.265) 19.428 3.790 ( 8.449 14.634 -12.230) 20.859 4.762 ( 18.125 31.393 26.651) 44.992 6.704 ( 2.111 3.657 -17.772) 18.267 12.538 ( 7.109 12.313 6.012) 15.436 12.564 ( 2.288 3.964 16.817) 17.429 13.107 ( 7.301 12.646 -4.816) 15.376 13.553 ( 8.358 14.477 -12.136) 20.657 15.851 ( 5.763 9.982 1.327) 11.602 15.963 ( -2.446 -4.236 5.124) 7.084======================= Grid point 1069 (131/222) =======================q-point: ( 0.17 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.514 ( 2.169 5.613 17.429) 18.438 2.658 ( 8.683 17.771 12.606) 23.455 3.391 ( 6.093 18.974 -6.118) 20.846 4.028 ( 7.456 4.884 -16.280) 18.560 5.403 ( 22.385 26.438 21.376) 40.707 6.823 ( 5.932 6.556 -11.663) 14.636 12.635 ( 2.350 3.513 15.719) 16.277 12.792 ( 6.748 13.506 6.764) 16.544 13.372 ( 7.233 14.693 -4.888) 17.091 13.810 ( 8.185 7.934 -14.847) 18.718 15.884 ( -2.233 -3.002 6.495) 7.496 16.037 ( 6.417 4.952 -2.659) 8.531======================= Grid point 1070 (132/222) =======================q-point: ( 0.22 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.614 ( 4.079 3.871 10.785) 12.163 2.948 ( 3.313 19.670 11.081) 22.818 3.649 ( 1.631 19.049 -6.737) 20.271 4.140 ( 3.651 -1.049 -19.388) 19.757 6.030 ( 23.035 20.355 17.847) 35.546 7.029 ( 9.444 7.413 -5.566) 13.233 12.718 ( 3.618 2.977 13.248) 14.052 13.030 ( 4.275 15.130 7.202) 17.293 13.627 ( 4.639 15.072 -6.075) 16.900 13.985 ( 6.147 2.979 -16.067) 17.459 15.828 ( -1.050 -2.765 7.718) 8.265 16.153 ( 4.443 -0.808 -4.416) 6.316======================= Grid point 1071 (133/222) =======================q-point: ( 0.28 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.729 ( 5.049 3.381 3.763) 7.148 3.161 ( -0.992 19.612 9.966) 22.021 3.809 ( -2.875 14.672 -9.109) 17.507 4.152 ( -0.341 -0.823 -19.221) 19.242 6.580 ( 20.726 14.182 15.415) 29.467 7.274 ( 10.942 5.893 -0.807) 12.454 12.817 ( 4.547 2.832 9.670) 11.054 13.236 ( 1.937 15.663 7.554) 17.497 13.801 ( 0.523 9.848 -9.431) 13.646 14.101 ( 3.688 4.796 -13.351) 14.658 15.791 ( 0.028 -3.100 7.876) 8.464 16.173 ( 1.566 -5.261 -4.206) 6.915======================= Grid point 1072 (134/222) =======================q-point: ( 0.33 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.849 ( 4.929 3.276 -2.175) 6.306 3.308 ( -3.955 18.815 8.739) 21.119 3.834 ( -5.204 4.838 -14.465) 16.116 4.138 ( -4.099 6.492 -14.424) 16.340 7.009 ( 15.969 8.149 13.826) 22.640 7.502 ( 10.161 2.752 2.347) 10.786 12.924 ( 4.535 2.546 5.946) 7.899 13.405 ( -0.146 15.330 7.547) 17.088 13.837 ( -2.031 1.300 -12.483) 12.714 14.216 ( 0.123 11.030 -9.170) 14.345 15.765 ( 0.865 -3.509 6.979) 7.859 16.116 ( -0.488 -7.085 -2.710) 7.602======================= Grid point 1073 (135/222) =======================q-point: ( 0.39 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.952 ( 3.021 2.998 -5.942) 7.309 3.404 ( -6.004 17.885 7.550) 20.320 3.759 ( -4.175 -1.569 -18.284) 18.821 4.137 ( -6.880 11.966 -10.413) 17.290 7.280 ( 9.302 2.472 12.965) 16.147 7.664 ( 7.313 -1.107 4.070) 8.442 13.013 ( 2.979 1.722 3.019) 4.577 13.533 ( -2.611 15.026 7.770) 17.117 13.787 ( -1.962 -3.167 -12.926) 13.452 14.307 ( -3.875 13.246 -7.466) 15.691 15.752 ( 1.681 -3.643 5.600) 6.889 16.037 ( -0.328 -6.338 -0.788) 6.396======================= Grid point 1074 (136/222) =======================q-point: ( 0.44 0.11 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.996 ( -0.836 1.449 -7.075) 7.271 3.446 ( -9.540 16.523 7.437) 20.477 3.705 ( 0.855 -1.480 -19.766) 19.840 4.137 ( -7.697 13.332 -9.297) 17.984 7.373 ( 1.499 -2.596 12.707) 13.055 7.722 ( 2.692 -4.663 4.601) 7.082 13.049 ( -0.056 0.097 1.877) 1.880 13.595 ( -8.572 14.848 9.858) 19.777 13.742 ( 2.723 -4.716 -14.742) 15.716 14.340 ( -7.253 12.562 -7.056) 16.131 15.749 ( 2.116 -3.666 4.826) 6.419 16.000 ( 2.436 -4.220 0.211) 4.877======================= Grid point 1088 (137/222) =======================q-point: ( 0.17 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.597 ( 2.403 4.163 11.613) 12.569 3.028 ( 10.149 17.579 10.251) 22.740 3.753 ( 9.666 16.742 -5.905) 20.213 4.085 ( 0.601 1.041 -19.513) 19.550 5.927 ( 15.008 25.994 18.393) 35.203 6.982 ( 5.361 9.286 -6.366) 12.470 12.702 ( 2.124 3.679 13.673) 14.317 13.072 ( 8.052 13.947 5.040) 16.875 13.679 ( 9.069 15.707 -4.306) 18.642 13.932 ( 2.602 4.507 -16.150) 16.968 15.824 ( -1.717 -2.974 7.567) 8.310 16.105 ( 0.959 1.661 -4.015) 4.450======================= Grid point 1089 (138/222) =======================q-point: ( 0.22 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.689 ( 3.643 4.132 4.346) 7.017 3.331 ( 4.515 17.872 8.877) 20.459 3.994 ( -2.686 11.619 -12.072) 16.970 4.115 ( 5.725 2.185 -15.073) 16.271 6.419 ( 16.101 18.682 16.039) 29.419 7.179 ( 7.442 7.600 -1.790) 10.786 12.785 ( 3.176 3.934 9.850) 11.071 13.327 ( 5.190 14.041 3.754) 15.433 13.922 ( -1.383 11.589 -9.409) 14.992 14.047 ( 9.121 6.175 -10.023) 14.892 15.768 ( -1.175 -3.180 7.846) 8.547 16.103 ( 0.314 -4.105 -3.899) 5.671======================= Grid point 1090 (139/222) =======================q-point: ( 0.28 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.802 ( 4.555 4.172 -2.500) 6.664 3.536 ( -0.494 16.780 6.483) 17.996 3.944 ( -5.315 -0.944 -18.594) 19.362 4.276 ( 0.636 13.208 -7.694) 15.299 6.836 ( 14.674 11.566 14.270) 23.510 7.374 ( 8.118 4.027 1.689) 9.218 12.886 ( 3.791 4.113 5.649) 7.950 13.520 ( 2.481 11.294 0.427) 11.572 13.931 ( -4.286 4.816 -8.917) 11.003 14.295 ( 5.561 14.090 -5.912) 16.260 15.721 ( -0.254 -3.832 7.300) 8.249 16.043 ( -0.140 -7.505 -2.799) 8.011======================= Grid point 1091 (140/222) =======================q-point: ( 0.33 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.922 ( 4.277 4.198 -8.035) 10.024 3.646 ( -2.783 10.803 -1.711) 11.286 3.839 ( -6.532 1.947 -11.721) 13.559 4.379 ( -4.515 14.494 -6.672) 16.583 7.140 ( 10.792 5.240 13.054) 17.729 7.526 ( 7.218 -0.320 4.035) 8.276 12.989 ( 3.195 3.980 1.833) 5.423 13.627 ( 1.423 3.278 -7.564) 8.365 13.906 ( -6.407 9.677 0.728) 11.629 14.491 ( -0.162 15.676 -5.504) 16.615 15.685 ( 0.971 -4.491 6.194) 7.712 15.963 ( 0.287 -8.179 -1.197) 8.271======================= Grid point 1092 (141/222) =======================q-point: ( 0.39 0.17 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.013 ( 1.346 3.280 -11.232) 11.778 3.654 ( 0.382 -2.981 -20.173) 20.396 3.790 ( -9.322 15.167 6.479) 18.945 4.418 ( -7.423 14.592 -6.196) 17.505 7.301 ( 4.818 -0.016 12.409) 13.312 7.609 ( 4.871 -4.187 5.238) 8.288 13.060 ( 0.648 3.024 -0.627) 3.155 13.647 ( 2.354 -4.217 -14.359) 15.150 13.905 ( -8.653 15.581 9.054) 19.990 14.595 ( -5.723 15.227 -5.374) 17.132 15.667 ( 2.258 -4.849 5.155) 7.429 15.906 ( 2.109 -6.906 0.140) 7.222======================= Grid point 1107 (142/222) =======================q-point: ( 0.22 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.782 ( 3.055 5.292 -2.387) 6.560 3.626 ( 6.395 11.076 3.849) 13.357 3.989 ( -2.040 -3.533 -18.130) 18.583 4.341 ( 7.214 12.495 -5.621) 15.484 6.763 ( 9.142 15.834 14.478) 23.322 7.321 ( 3.776 6.540 1.388) 7.678 12.874 ( 2.884 4.996 5.576) 8.023 13.552 ( 4.506 7.805 -3.345) 9.613 14.009 ( 1.365 2.364 -7.269) 7.765 14.311 ( 9.071 15.711 -3.939) 18.564 15.704 ( -1.849 -3.203 7.370) 8.246 16.002 ( -3.333 -5.773 -2.808) 7.233======================= Grid point 1108 (143/222) =======================q-point: ( 0.28 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.898 ( 3.986 5.537 -8.500) 10.899 3.715 ( -1.965 -1.436 -15.788) 15.974 3.979 ( -0.846 8.110 1.004) 8.216 4.540 ( 1.769 11.919 -5.368) 13.192 7.039 ( 8.521 8.940 13.151) 18.041 7.432 ( 4.099 1.793 3.934) 5.957 12.979 ( 3.287 5.244 1.258) 6.316 13.621 ( 0.016 -0.729 -12.394) 12.415 14.084 ( -0.417 10.511 4.141) 11.305 14.600 ( 5.906 15.718 -3.980) 17.256 15.643 ( -1.104 -3.863 6.462) 7.609 15.887 ( -1.682 -8.112 -1.477) 8.416======================= Grid point 1109 (144/222) =======================q-point: ( 0.33 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.019 ( 3.105 5.624 -13.127) 14.615 3.616 ( -2.371 -7.026 -22.564) 23.752 4.055 ( -3.943 13.036 8.144) 15.869 4.643 ( -2.969 11.496 -5.030) 12.895 7.224 ( 5.671 3.517 12.094) 13.813 7.495 ( 3.761 -2.668 5.744) 7.366 13.080 ( 1.978 5.213 -2.370) 6.058 13.579 ( -0.157 -5.375 -14.574) 15.534 14.174 ( -4.170 14.298 9.033) 17.419 14.809 ( -0.309 15.909 -4.195) 16.456 15.592 ( 0.252 -4.749 5.415) 7.207 15.796 ( 1.186 -8.693 -0.111) 8.774======================= Grid point 1110 (145/222) =======================q-point: ( 0.39 0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.082 ( -2.078 3.599 -15.005) 15.570 3.550 ( 3.196 -5.536 -22.939) 23.813 4.086 ( -7.256 12.567 8.907) 17.027 4.674 ( -6.096 10.558 -4.859) 13.124 7.293 ( 0.308 -0.533 11.625) 11.642 7.512 ( 2.929 -5.073 6.464) 8.723 13.128 ( -2.120 3.673 -3.972) 5.810 13.545 ( 3.079 -5.333 -14.302) 15.571 14.210 ( -8.001 13.858 10.101) 18.923 14.888 ( -7.968 13.801 -4.358) 16.522 15.568 ( 2.717 -4.706 4.919) 7.330 15.762 ( 4.370 -7.569 0.565) 8.758======================= Grid point 1127 (146/222) =======================q-point: ( 0.28 0.28 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 855Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.020 ( 3.840 6.651 -13.714) 15.718 3.601 ( -4.378 -7.583 -22.857) 24.477 4.157 ( 4.440 7.690 8.180) 12.073 4.728 ( 4.041 6.999 -4.651) 9.324 7.191 ( 3.713 6.432 11.950) 14.069 7.446 ( -0.141 -0.245 5.939) 5.945 13.090 ( 3.336 5.778 -3.005) 7.318 13.553 ( -2.881 -4.990 -14.531) 15.632 14.289 ( 5.205 9.016 8.895) 13.693 14.894 ( 7.739 13.404 -3.564) 15.882 15.571 ( -1.974 -3.419 5.508) 6.777 15.730 ( -4.262 -7.382 -0.407) 8.534======================= Grid point 1128 (147/222) =======================q-point: ( 0.33 0.28 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.145 ( 1.608 7.071 -17.365) 18.818 3.460 ( -1.456 -8.316 -22.477) 24.011 4.260 ( -1.131 7.206 8.828) 11.451 4.819 ( -0.914 6.011 -4.220) 7.401 7.289 ( 1.705 3.185 10.802) 11.390 7.429 ( 0.925 -3.702 7.485) 8.401 13.194 ( 0.878 6.166 -6.400) 8.930 13.456 ( -0.471 -6.682 -13.006) 14.630 14.415 ( -1.428 9.231 10.283) 13.892 15.106 ( 0.061 13.726 -4.039) 14.308 15.506 ( -1.209 -3.560 4.627) 5.962 15.617 ( 1.708 -9.369 0.888) 9.564======================= Grid point 1146 (148/222) =======================q-point: ( 0.33 0.33 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 320Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.296 ( -4.038 -6.993 -20.532) 22.062 3.296 ( 4.038 6.993 -20.532) 22.062 4.332 ( -0.000 -0.000 8.887) 8.887 4.879 ( -0.000 -0.000 -3.920) 3.920 7.356 ( -1.796 -3.111 9.212) 9.887 7.356 ( 1.796 3.111 9.212) 9.887 13.322 ( -3.354 -5.809 -10.034) 12.070 13.322 ( 3.354 5.809 -10.034) 12.070 14.511 ( -0.000 -0.000 10.742) 10.742 15.299 ( -0.000 -0.000 -7.120) 7.120 15.468 ( -0.366 -0.634 4.252) 4.315 15.468 ( 0.366 0.634 4.252) 4.315======================= Grid point 1372 (149/222) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 222Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 0.000 -0.000 17.441) 17.441 1.709 ( -0.000 0.000 17.441) 17.441 2.252 ( 0.000 0.000 -10.940) 10.940 2.252 ( -0.000 -0.000 -10.940) 10.940 4.610 ( 0.000 0.000 47.661) 47.661 6.159 ( 0.000 0.000 -33.592) 33.592 12.139 ( 0.000 -0.000 7.532) 7.532 12.139 ( 0.000 0.000 7.532) 7.532 12.435 ( 0.000 -0.000 -7.417) 7.417 12.435 ( 0.000 0.000 -7.417) 7.417 15.861 ( 0.000 0.000 16.400) 16.400 16.239 ( 0.000 0.000 -2.538) 2.538======================= Grid point 1373 (150/222) =======================q-point: ( 0.06 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.785 ( 6.400 3.695 16.715) 18.276 2.008 ( 22.389 12.927 14.425) 29.605 2.306 ( 4.627 2.671 -10.439) 11.727 2.481 ( 18.277 10.552 -10.091) 23.393 4.601 ( 0.260 0.150 47.650) 47.651 6.145 ( -0.893 -0.516 -33.285) 33.301 12.185 ( 3.888 2.245 7.533) 8.769 12.270 ( 10.541 6.086 7.192) 14.138 12.481 ( 3.966 2.290 -7.444) 8.739 12.555 ( 10.029 5.790 -7.451) 13.770 15.835 ( -1.747 -1.009 16.073) 16.199 16.208 ( -2.581 -1.490 -2.520) 3.902======================= Grid point 1374 (151/222) =======================q-point: ( 0.11 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.985 ( 10.620 6.132 15.096) 19.449 2.457 ( 8.414 4.858 -9.392) 13.513 2.535 ( 20.300 11.720 14.040) 27.323 2.980 ( 23.111 13.343 -9.822) 28.437 4.696 ( 9.670 5.583 43.503) 44.913 6.142 ( 1.323 0.764 -31.371) 31.408 12.311 ( 6.894 3.980 7.642) 11.035 12.559 ( 13.242 7.645 8.175) 17.339 12.612 ( 7.288 4.208 -7.576) 11.323 12.858 ( 15.416 8.900 -8.087) 19.552 15.814 ( 0.523 0.302 13.282) 13.296 16.133 ( -3.651 -2.108 -2.032) 4.680======================= Grid point 1375 (152/222) =======================q-point: ( 0.17 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.248 ( 11.946 6.897 13.575) 19.354 2.679 ( 10.635 6.140 -8.650) 15.021 2.865 ( 8.732 5.042 19.433) 21.893 3.455 ( 17.041 9.839 -12.648) 23.392 5.073 ( 22.530 13.008 32.832) 41.890 6.235 ( 7.322 4.227 -26.144) 27.477 12.490 ( 8.590 4.960 8.049) 12.774 12.806 ( 9.477 5.472 -7.909) 13.502 12.827 ( 9.618 5.553 11.668) 16.109 13.215 ( 14.848 8.572 -10.140) 19.919 15.874 ( 4.558 2.631 7.144) 8.873 16.057 ( -2.664 -1.538 -0.424) 3.105======================= Grid point 1376 (153/222) =======================q-point: ( 0.22 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.514 ( 11.020 6.362 12.677) 17.962 2.928 ( 10.794 6.232 -8.602) 15.144 2.982 ( 2.583 1.491 21.762) 21.965 3.732 ( 7.245 4.183 -17.357) 19.268 5.662 ( 27.557 15.910 23.333) 39.458 6.482 ( 13.856 8.000 -18.259) 24.277 12.694 ( 9.081 5.243 8.765) 13.667 12.996 ( 5.427 3.133 14.943) 16.203 13.035 ( 10.267 5.928 -8.434) 14.549 13.506 ( 10.202 5.890 -13.273) 17.747 15.979 ( 2.148 1.240 2.771) 3.719 16.038 ( 2.880 1.663 0.132) 3.328======================= Grid point 1377 (154/222) =======================q-point: ( 0.28 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.744 ( 8.911 5.145 12.280) 16.021 3.015 ( 0.654 0.377 19.219) 19.234 3.158 ( 9.005 5.199 -8.926) 13.704 3.806 ( -0.123 -0.071 -20.867) 20.868 6.286 ( 26.336 15.205 17.398) 35.036 6.841 ( 16.858 9.733 -10.892) 22.306 12.899 ( 8.653 4.996 9.547) 13.819 13.091 ( 3.253 1.878 15.733) 16.175 13.265 ( 9.684 5.591 -8.982) 14.343 13.676 ( 4.812 2.778 -15.846) 16.792 15.986 ( -0.101 -0.058 5.082) 5.084 16.138 ( 3.694 2.133 -3.771) 5.694======================= Grid point 1378 (155/222) =======================q-point: ( 0.33 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.919 ( 6.412 3.702 12.020) 14.117 3.023 ( 0.212 0.122 14.187) 14.189 3.332 ( 6.150 3.550 -9.078) 11.525 3.754 ( -3.984 -2.300 -22.090) 22.564 6.844 ( 22.063 12.738 13.675) 28.914 7.223 ( 16.005 9.241 -5.657) 19.328 13.085 ( 7.464 4.309 10.099) 13.277 13.156 ( 2.533 1.463 14.256) 14.553 13.470 ( 8.016 4.628 -9.364) 13.167 13.739 ( 1.019 0.588 -16.660) 16.702 15.979 ( -0.655 -0.378 6.145) 6.192 16.182 ( 0.116 0.067 -4.967) 4.968======================= Grid point 1379 (156/222) =======================q-point: ( 0.39 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.029 ( 0.429 0.248 8.439) 8.453 3.038 ( 4.003 2.311 11.700) 12.580 3.439 ( 3.345 1.931 -8.826) 9.634 3.645 ( -5.135 -2.965 -21.653) 22.451 7.282 ( 15.871 9.163 11.402) 21.583 7.553 ( 12.466 7.197 -2.451) 14.602 13.210 ( 2.180 1.259 11.684) 11.952 13.235 ( 5.548 3.203 10.306) 12.135 13.627 ( 5.643 3.258 -9.514) 11.531 13.738 ( -0.770 -0.444 -15.930) 15.955 15.956 ( -1.264 -0.730 5.984) 6.159 16.152 ( -2.370 -1.368 -4.293) 5.091======================= Grid point 1380 (157/222) =======================q-point: ( 0.44 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.043 ( 0.658 0.380 3.548) 3.628 3.105 ( 1.889 1.090 11.379) 11.586 3.491 ( 1.312 0.757 -8.381) 8.516 3.538 ( -3.775 -2.179 -20.468) 20.927 7.560 ( 8.297 4.790 10.259) 14.037 7.778 ( 6.903 3.986 -0.855) 8.017 13.253 ( 1.418 0.818 9.281) 9.425 13.333 ( 2.977 1.719 10.284) 10.843 13.716 ( -0.932 -0.538 -14.669) 14.708 13.725 ( 2.896 1.672 -9.511) 10.082 15.928 ( -0.974 -0.563 5.257) 5.376 16.093 ( -2.303 -1.329 -2.943) 3.966======================= Grid point 1381 (158/222) =======================q-point: (-0.50 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 464Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.052 ( 0.000 0.000 1.503) 1.503 3.126 ( 0.000 0.000 11.238) 11.238 3.491 ( 0.000 0.000 -19.779) 19.779 3.505 ( 0.000 0.000 -8.160) 8.160 7.656 ( 0.000 0.000 9.937) 9.937 7.859 ( 0.000 0.000 -0.404) 0.404 13.270 ( 0.000 0.000 8.275) 8.275 13.368 ( 0.000 0.000 10.243) 10.243 13.704 ( 0.000 0.000 -14.049) 14.049 13.758 ( 0.000 0.000 -9.490) 9.490 15.917 ( 0.000 0.000 4.827) 4.827 16.064 ( 0.000 0.000 -2.237) 2.237======================= Grid point 1392 (159/222) =======================q-point: ( 0.06 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( 6.551 11.347 15.432) 20.244 2.388 ( 12.085 20.931 11.668) 26.838 2.426 ( 5.657 9.799 -7.956) 13.832 2.826 ( 12.769 22.117 -9.636) 27.296 4.646 ( 3.503 6.067 45.433) 45.970 6.137 ( 0.156 0.270 -32.160) 32.161 12.278 ( 3.990 6.912 7.453) 10.920 12.463 ( 6.736 11.668 6.806) 15.094 12.582 ( 4.658 8.068 -6.575) 11.403 12.761 ( 8.192 14.189 -7.811) 18.151 15.813 ( -0.313 -0.542 14.427) 14.440 16.155 ( -2.078 -3.599 -2.257) 4.729======================= Grid point 1393 (160/222) =======================q-point: ( 0.11 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.203 ( 7.917 15.069 13.808) 21.918 2.640 ( 6.806 13.108 -8.701) 17.143 2.754 ( 10.334 8.931 17.095) 21.881 3.274 ( 15.979 14.908 -11.162) 24.539 4.898 ( 13.990 15.299 37.129) 42.525 6.183 ( 3.649 3.885 -28.479) 28.974 12.445 ( 5.696 9.358 7.440) 13.242 12.680 ( 8.391 5.982 3.013) 10.736 12.793 ( 7.067 11.653 -0.269) 13.631 13.079 ( 12.128 12.596 -9.179) 19.748 15.838 ( 2.456 2.415 9.644) 10.241 16.079 ( -2.483 -3.084 -1.139) 4.120======================= Grid point 1394 (161/222) =======================q-point: ( 0.17 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.486 ( 6.418 16.259 12.722) 21.619 2.889 ( 5.819 11.628 -3.260) 13.405 2.937 ( 5.686 5.208 15.963) 17.727 3.618 ( 11.104 6.156 -15.290) 19.874 5.399 ( 22.633 19.359 26.900) 40.133 6.357 ( 9.761 8.159 -21.655) 25.116 12.646 ( 5.924 10.459 7.906) 14.387 12.874 ( 8.501 3.148 5.696) 10.706 13.020 ( 5.854 11.836 0.041) 13.204 13.390 ( 11.058 8.593 -11.745) 18.278 15.936 ( 4.633 3.385 3.439) 6.689 16.022 ( -0.727 -1.797 0.866) 2.123======================= Grid point 1395 (162/222) =======================q-point: ( 0.22 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.728 ( 4.105 13.515 12.644) 18.958 2.991 ( 2.788 1.263 18.018) 18.276 3.157 ( 4.360 15.382 -6.877) 17.405 3.775 ( 3.964 0.352 -19.376) 19.780 6.004 ( 25.041 18.074 19.760) 36.663 6.666 ( 14.718 10.346 -13.950) 22.765 12.843 ( 5.543 8.653 9.100) 13.726 13.027 ( 6.410 2.502 10.766) 12.778 13.236 ( 5.211 12.498 -4.515) 14.274 13.612 ( 7.029 4.834 -14.359) 16.702 15.979 ( 0.112 -0.963 3.990) 4.106 16.076 ( 5.099 1.448 -2.101) 5.702======================= Grid point 1396 (163/222) =======================q-point: ( 0.28 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.877 ( 2.870 4.194 13.394) 14.325 3.064 ( 0.601 8.505 13.851) 16.265 3.353 ( 1.658 13.203 -8.693) 15.895 3.785 ( -1.425 -1.345 -21.029) 21.120 6.586 ( 23.285 14.673 15.222) 31.451 7.037 ( 16.162 9.766 -7.811) 20.435 12.993 ( 5.305 2.626 10.905) 12.408 13.163 ( 4.073 7.360 10.851) 13.730 13.434 ( 4.239 10.357 -7.526) 13.486 13.735 ( 2.716 3.918 -15.246) 15.974 15.970 ( 0.286 -1.694 5.687) 5.941 16.149 ( 2.801 -1.124 -4.439) 5.367======================= Grid point 1397 (164/222) =======================q-point: ( 0.33 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.930 ( 2.868 -1.892 10.715) 11.252 3.166 ( -1.947 13.151 10.798) 17.127 3.465 ( -0.833 7.432 -10.790) 13.129 3.728 ( -4.690 1.828 -19.236) 19.884 7.076 ( 18.937 10.392 12.314) 24.865 7.390 ( 14.519 7.346 -3.711) 16.690 13.085 ( 5.100 -1.507 10.805) 12.043 13.307 ( 2.073 10.476 9.503) 14.295 13.569 ( 2.554 4.191 -9.812) 10.970 13.806 ( -0.517 7.734 -13.469) 15.541 15.951 ( -0.101 -2.432 6.068) 6.538 16.149 ( 0.000 -3.308 -4.548) 5.624======================= Grid point 1398 (165/222) =======================q-point: ( 0.39 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.955 ( 3.002 -3.017 6.153) 7.482 3.247 ( -3.932 13.337 9.311) 16.734 3.466 ( -1.996 -1.352 -14.803) 14.998 3.688 ( -6.283 9.406 -13.705) 17.770 7.429 ( 12.679 5.593 10.631) 17.466 7.664 ( 10.559 3.821 -1.356) 11.310 13.145 ( 4.555 -2.987 9.079) 10.588 13.431 ( -0.044 10.619 8.441) 13.565 13.607 ( 1.016 -1.658 -10.783) 10.957 13.876 ( -2.911 11.668 -11.147) 16.397 15.922 ( -0.157 -2.621 5.573) 6.161 16.098 ( -1.186 -3.853 -3.453) 5.308======================= Grid point 1399 (166/222) =======================q-point: ( 0.44 0.06 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.973 ( 2.608 -3.356 2.936) 5.166 3.295 ( -6.032 13.510 9.007) 17.321 3.410 ( -0.106 -4.346 -16.743) 17.298 3.684 ( -6.937 12.091 -10.729) 17.591 7.614 ( 5.104 0.616 9.918) 11.171 7.815 ( 4.727 -0.285 -0.357) 4.749 13.180 ( 3.379 -3.986 7.642) 9.258 13.511 ( -3.493 11.269 8.974) 14.823 13.591 ( 1.587 -5.008 -11.478) 12.623 13.924 ( -5.345 11.878 -10.307) 16.610 15.901 ( 0.578 -2.204 4.939) 5.439 16.051 ( -0.025 -2.843 -2.350) 3.689======================= Grid point 1411 (167/222) =======================q-point: ( 0.11 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.536 ( 10.064 17.432 12.404) 23.644 2.867 ( 2.240 3.879 18.070) 18.617 2.948 ( 9.193 15.923 -5.771) 19.271 3.535 ( 6.268 10.856 -14.443) 19.124 5.296 ( 13.941 24.146 28.583) 39.929 6.313 ( 5.481 9.494 -22.958) 25.441 12.662 ( 6.892 11.938 6.816) 15.378 12.804 ( 3.548 6.146 6.753) 9.797 13.034 ( 7.274 12.598 -0.862) 14.573 13.329 ( 6.980 12.089 -11.090) 17.828 15.910 ( 2.688 4.655 4.354) 6.918 16.020 ( -1.524 -2.640 0.653) 3.118======================= Grid point 1412 (168/222) =======================q-point: ( 0.17 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.832 ( 1.382 14.728 13.912) 20.306 2.938 ( 6.559 3.497 17.208) 18.745 3.259 ( 5.784 19.064 -7.318) 21.224 3.695 ( 5.186 1.798 -18.296) 19.102 5.818 ( 18.991 22.509 21.593) 36.519 6.558 ( 10.280 11.956 -16.015) 22.475 12.870 ( 2.217 9.476 8.734) 13.077 12.943 ( 8.006 5.843 7.962) 12.713 13.287 ( 5.946 14.868 -2.946) 16.282 13.543 ( 6.918 6.733 -12.868) 16.086 15.973 ( -0.884 -1.168 2.887) 3.237 16.011 ( 3.836 1.941 -0.348) 4.313======================= Grid point 1413 (169/222) =======================q-point: ( 0.22 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( 0.032 0.416 16.176) 16.181 3.161 ( 3.440 16.085 10.534) 19.533 3.498 ( 0.277 17.200 -8.927) 19.381 3.766 ( 3.048 0.002 -18.866) 19.111 6.364 ( 20.479 18.056 16.698) 32.004 6.882 ( 13.406 11.314 -9.743) 20.066 12.955 ( 2.361 2.186 11.367) 11.813 13.158 ( 6.232 10.224 4.936) 12.952 13.511 ( 2.315 14.652 -4.854) 15.607 13.710 ( 6.022 5.903 -12.417) 15.010 15.946 ( -0.161 -2.285 4.847) 5.361 16.081 ( 3.206 -1.087 -3.255) 4.697======================= Grid point 1414 (170/222) =======================q-point: ( 0.28 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.881 ( 1.120 -1.602 11.952) 12.111 3.336 ( -0.825 14.257 5.550) 15.322 3.586 ( -3.646 7.468 -11.714) 14.362 3.836 ( -0.707 10.099 -13.220) 16.651 6.859 ( 18.914 12.735 13.324) 26.409 7.219 ( 13.856 8.433 -5.070) 16.994 13.011 ( 2.987 0.116 10.508) 10.925 13.339 ( 4.162 7.555 0.405) 8.635 13.643 ( -1.236 10.949 -3.851) 11.672 13.882 ( 3.437 11.793 -10.035) 15.861 15.919 ( 0.164 -3.412 5.683) 6.630 16.094 ( 1.542 -4.270 -4.064) 6.093======================= Grid point 1415 (171/222) =======================q-point: ( 0.33 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.889 ( 1.945 -1.971 6.755) 7.301 3.399 ( -2.162 3.111 -9.008) 9.772 3.582 ( -6.224 11.649 -0.382) 13.212 3.916 ( -5.151 15.343 -10.033) 19.042 7.251 ( 14.885 7.214 11.109) 19.925 7.507 ( 11.889 4.397 -1.984) 12.830 13.061 ( 3.213 -0.821 8.406) 9.037 13.443 ( 3.004 0.972 -7.208) 7.869 13.714 ( -3.825 13.032 3.493) 14.023 14.042 ( -0.643 14.933 -9.254) 17.580 15.885 ( 0.373 -4.142 5.592) 6.969 16.057 ( 0.304 -5.717 -3.506) 6.713======================= Grid point 1416 (172/222) =======================q-point: ( 0.39 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.907 ( 2.207 -1.880 2.207) 3.643 3.355 ( -0.873 -4.253 -17.934) 18.452 3.604 ( -8.590 17.242 8.432) 21.028 3.960 ( -7.913 16.307 -8.915) 20.200 7.502 ( 8.924 1.859 9.889) 13.450 7.702 ( 7.904 -0.022 -0.286) 7.910 13.101 ( 2.684 -1.520 6.330) 7.041 13.473 ( 2.699 -3.826 -11.933) 12.819 13.770 ( -6.327 15.375 9.179) 18.991 14.147 ( -4.621 15.288 -9.144) 18.403 15.855 ( 1.024 -4.122 5.089) 6.628 16.006 ( 0.545 -5.320 -2.490) 5.899======================= Grid point 1417 (173/222) =======================q-point: ( 0.44 0.11 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.919 ( 1.308 -2.266 0.287) 2.632 3.321 ( 2.262 -3.919 -18.849) 19.384 3.617 ( -10.110 17.510 9.653) 22.405 3.972 ( -9.317 16.137 -8.572) 20.511 7.589 ( 1.700 -2.944 9.514) 10.103 7.770 ( 2.331 -4.038 0.239) 4.669 13.117 ( 1.359 -2.354 5.445) 6.086 13.475 ( 2.885 -4.996 -12.869) 14.103 13.793 ( -8.683 15.039 10.646) 20.370 14.184 ( -8.125 14.073 -9.136) 18.642 15.843 ( 2.083 -3.607 4.803) 6.357 15.983 ( 2.324 -4.025 -1.983) 5.053======================= Grid point 1431 (174/222) =======================q-point: ( 0.17 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.880 ( -0.701 -1.214 17.393) 17.450 3.219 ( 8.983 15.559 8.999) 20.094 3.624 ( 9.685 16.774 -7.426) 20.744 3.702 ( -0.143 -0.248 -19.613) 19.615 6.273 ( 13.226 22.908 17.373) 31.647 6.820 ( 8.195 14.194 -10.571) 19.503 12.946 ( 1.030 1.784 11.622) 11.803 13.156 ( 6.611 11.451 2.797) 13.516 13.595 ( 8.936 15.478 -4.210) 18.361 13.662 ( 3.428 5.937 -11.265) 13.187 15.936 ( -1.239 -2.146 4.350) 5.006 16.043 ( 0.395 0.684 -2.561) 2.680======================= Grid point 1432 (175/222) =======================q-point: ( 0.22 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.857 ( -0.188 -1.525 12.957) 13.048 3.442 ( 1.524 7.840 -3.108) 8.570 3.703 ( -0.578 6.553 -8.575) 10.808 3.927 ( 5.756 15.470 -8.168) 18.417 6.710 ( 14.500 16.697 14.087) 26.220 7.105 ( 10.012 10.947 -6.060) 16.025 12.979 ( 1.402 0.928 10.395) 10.530 13.337 ( 3.699 6.142 -4.285) 8.353 13.770 ( 0.976 11.218 -3.182) 11.701 13.909 ( 8.549 14.628 -6.045) 17.989 15.890 ( -0.984 -3.304 5.083) 6.142 16.034 ( 0.256 -3.520 -3.326) 4.850======================= Grid point 1433 (176/222) =======================q-point: ( 0.28 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.848 ( 0.853 -1.444 7.522) 7.706 3.432 ( -2.796 -3.408 -18.181) 18.707 3.810 ( -1.963 15.793 6.207) 17.082 4.129 ( -0.351 16.196 -8.008) 18.071 7.087 ( 13.452 10.224 11.615) 20.504 7.366 ( 10.057 6.300 -2.644) 12.158 13.015 ( 1.983 0.502 7.958) 8.216 13.406 ( 1.441 -0.153 -10.716) 10.813 13.906 ( -0.797 15.303 4.834) 16.068 14.174 ( 3.996 16.480 -6.886) 18.302 15.839 ( -0.399 -4.516 5.167) 6.874 15.988 ( 0.287 -6.248 -3.066) 6.966======================= Grid point 1434 (177/222) =======================q-point: ( 0.33 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.859 ( 1.732 -0.990 2.051) 2.861 3.333 ( -2.491 -5.994 -19.977) 21.005 3.911 ( -5.745 17.514 8.884) 20.462 4.242 ( -5.039 16.302 -7.716) 18.726 7.363 ( 10.118 4.227 9.917) 14.785 7.564 ( 8.273 1.323 -0.318) 8.385 13.055 ( 2.054 0.236 5.225) 5.619 13.404 ( 1.018 -3.503 -12.478) 13.000 14.028 ( -4.108 17.144 8.891) 19.745 14.365 ( -1.268 17.098 -7.636) 18.768 15.791 ( 0.615 -5.211 4.909) 7.185 15.930 ( 0.938 -6.985 -2.328) 7.423======================= Grid point 1435 (178/222) =======================q-point: ( 0.39 0.17 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.880 ( 1.430 -0.816 -1.806) 2.444 3.251 ( 0.342 -5.546 -19.249) 20.035 3.959 ( -8.632 17.345 9.345) 21.511 4.288 ( -7.995 15.981 -7.438) 19.356 7.510 ( 4.834 -0.812 9.026) 10.271 7.669 ( 4.872 -2.994 0.885) 5.787 13.084 ( 1.137 -0.237 3.289) 3.488 13.386 ( 1.864 -4.496 -12.245) 13.177 14.097 ( -7.654 16.827 10.392) 21.207 14.465 ( -6.452 16.292 -8.069) 19.291 15.762 ( 2.057 -5.181 4.669) 7.272 15.891 ( 2.379 -6.279 -1.732) 6.934======================= Grid point 1450 (179/222) =======================q-point: ( 0.22 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 866Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.833 ( -0.446 -0.772 7.859) 7.909 3.438 ( -2.749 -4.762 -19.675) 20.428 3.912 ( 6.753 11.697 6.733) 15.092 4.217 ( 7.380 12.782 -7.293) 16.463 7.018 ( 8.165 14.141 11.853) 20.178 7.308 ( 5.376 9.312 -2.952) 11.150 13.001 ( 0.783 1.356 7.810) 7.965 13.393 ( 0.098 0.170 -11.411) 11.413 13.998 ( 6.764 11.716 4.183) 14.160 14.221 ( 9.016 15.617 -5.467) 18.843 15.819 ( -2.172 -3.762 4.790) 6.466 15.949 ( -2.758 -4.778 -2.716) 6.149======================= Grid point 1451 (180/222) =======================q-point: ( 0.28 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.831 ( 0.767 -0.147 2.125) 2.264 3.321 ( -3.527 -6.676 -20.777) 22.106 4.109 ( 1.410 13.375 8.656) 15.994 4.421 ( 1.685 12.708 -7.011) 14.611 7.263 ( 7.682 7.594 9.988) 14.712 7.467 ( 5.387 3.874 -0.423) 6.649 13.033 ( 1.382 1.343 4.611) 4.998 13.369 ( -0.678 -2.954 -12.598) 12.957 14.212 ( 2.342 14.791 8.028) 16.992 14.503 ( 5.030 16.201 -6.181) 18.055 15.745 ( -1.369 -4.775 4.294) 6.566 15.855 ( -1.096 -6.951 -1.871) 7.281======================= Grid point 1452 (181/222) =======================q-point: ( 0.33 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1624Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.854 ( 1.435 0.670 -3.128) 3.506 3.203 ( -1.940 -6.771 -19.345) 20.587 4.224 ( -3.482 13.505 8.981) 16.588 4.531 ( -3.159 12.414 -6.685) 14.449 7.425 ( 5.302 2.255 8.569) 10.326 7.565 ( 4.317 -0.961 1.410) 4.642 13.071 ( 1.171 1.371 1.626) 2.428 13.325 ( 0.092 -4.240 -11.515) 12.271 14.359 ( -3.056 15.567 9.949) 18.725 14.700 ( -1.202 16.322 -7.079) 17.832 15.683 ( 0.308 -5.586 4.066) 6.916 15.784 ( 1.512 -7.694 -1.229) 7.937======================= Grid point 1453 (182/222) =======================q-point: ( 0.39 0.22 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.875 ( -0.192 0.332 -5.601) 5.614 3.146 ( 2.769 -4.796 -18.213) 19.037 4.260 ( -7.155 12.392 9.026) 16.919 4.565 ( -6.561 11.364 -6.529) 14.656 7.483 ( 0.874 -1.514 7.967) 8.156 7.597 ( 2.237 -3.875 2.151) 4.965 13.090 ( -0.448 0.776 0.247) 0.930 13.302 ( 2.222 -3.849 -10.693) 11.580 14.410 ( -8.131 14.083 10.585) 19.403 14.773 ( -8.199 14.202 -7.553) 18.054 15.656 ( 3.002 -5.199 4.128) 7.286 15.759 ( 4.027 -6.975 -1.037) 8.121======================= Grid point 1470 (183/222) =======================q-point: ( 0.28 0.28 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.845 ( 0.932 1.615 -3.582) 4.039 3.186 ( -3.865 -6.694 -19.362) 20.847 4.324 ( 4.712 8.162 8.821) 12.909 4.623 ( 4.359 7.550 -6.389) 10.808 7.388 ( 2.916 5.051 8.373) 10.204 7.521 ( 0.916 1.587 1.615) 2.442 13.068 ( 1.200 2.078 0.979) 2.592 13.303 ( -2.019 -3.496 -11.184) 11.891 14.470 ( 6.200 10.739 9.716) 15.754 14.797 ( 7.505 12.999 -6.503) 16.358 15.655 ( -2.478 -4.292 3.290) 5.948 15.721 ( -3.619 -6.269 -0.665) 7.269======================= Grid point 1471 (184/222) =======================q-point: ( 0.33 0.28 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 1620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.888 ( 0.860 2.747 -8.367) 8.849 3.073 ( -1.010 -6.210 -16.881) 18.015 4.431 ( -1.044 7.199 8.806) 11.422 4.721 ( -0.959 6.544 -5.996) 8.927 7.462 ( 1.542 1.625 6.958) 7.310 7.534 ( 1.140 -1.941 3.239) 3.944 13.109 ( 0.474 2.467 -2.129) 3.293 13.242 ( -0.167 -4.061 -9.018) 9.891 14.620 ( -1.176 10.119 10.900) 14.919 14.993 ( -0.513 12.541 -7.639) 14.694 15.579 ( -0.668 -4.461 2.981) 5.406 15.630 ( 1.613 -7.560 0.217) 7.733======================= Grid point 1489 (185/222) =======================q-point: ( 0.33 0.33 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 330Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.963 ( -2.374 -4.112 -13.116) 13.949 2.963 ( 2.374 4.112 -13.116) 13.949 4.503 ( -0.000 -0.000 8.736) 8.736 4.786 ( -0.000 -0.000 -5.730) 5.730 7.495 ( -0.928 -1.608 5.130) 5.456 7.495 ( 0.928 1.608 5.130) 5.456 13.167 ( -1.701 -2.945 -5.770) 6.698 13.167 ( 1.701 2.945 -5.770) 6.698 14.727 ( -0.000 -0.000 11.574) 11.574 15.141 ( -0.000 -0.000 -9.337) 9.337 15.531 ( -0.257 -0.446 2.219) 2.278 15.531 ( 0.257 0.446 2.219) 2.278======================= Grid point 1715 (186/222) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 111Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( -0.000 0.000 -14.187) 14.187 2.012 ( 0.000 -0.000 -14.187) 14.187 2.012 ( 0.000 0.000 14.187) 14.187 2.012 ( 0.000 -0.000 14.187) 14.187 5.452 ( 0.000 -0.000 -40.389) 40.389 5.452 ( 0.000 0.000 40.389) 40.389 12.288 ( 0.000 -0.000 -7.865) 7.865 12.288 ( -0.000 -0.000 -7.865) 7.865 12.288 ( 0.000 -0.000 7.865) 7.865 12.288 ( 0.000 0.000 7.865) 7.865 16.118 ( 0.000 0.000 -10.082) 10.082 16.118 ( 0.000 -0.000 10.082) 10.082======================= Grid point 1717 (187/222) =======================q-point: ( 0.06 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.075 ( 5.432 3.136 -13.635) 15.008 2.075 ( 5.432 3.136 13.635) 15.008 2.265 ( 19.791 11.427 -12.410) 26.005 2.265 ( 19.791 11.427 12.410) 26.005 5.442 ( -0.312 -0.180 -40.275) 40.276 5.442 ( -0.312 -0.180 40.275) 40.276 12.334 ( 3.918 2.262 -7.882) 9.088 12.334 ( 3.918 2.262 7.882) 9.088 12.411 ( 10.166 5.869 -7.517) 13.939 12.411 ( 10.166 5.869 7.517) 13.939 16.088 ( -2.354 -1.359 -9.946) 10.311 16.088 ( -2.354 -1.359 9.946) 10.311======================= Grid point 1719 (188/222) =======================q-point: ( 0.11 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.249 ( 9.377 5.414 -12.395) 16.458 2.249 ( 9.377 5.414 12.395) 16.458 2.777 ( 22.157 12.792 -11.492) 28.047 2.777 ( 22.157 12.792 11.492) 28.047 5.478 ( 4.566 2.636 -37.953) 38.317 5.478 ( 4.566 2.636 37.953) 38.317 12.462 ( 7.094 4.095 -8.012) 11.458 12.462 ( 7.094 4.095 8.012) 11.458 12.707 ( 14.530 8.389 -7.660) 18.443 12.707 ( 14.530 8.389 7.660) 18.443 16.029 ( -2.330 -1.345 -8.672) 9.080 16.029 ( -2.330 -1.345 8.672) 9.080======================= Grid point 1721 (189/222) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.488 ( 11.114 6.417 -11.317) 17.111 2.488 ( 11.114 6.417 11.317) 17.111 3.191 ( 13.138 7.585 -15.099) 21.404 3.191 ( 13.138 7.585 15.099) 21.404 5.688 ( 13.975 8.069 -30.829) 34.797 5.688 ( 13.975 8.069 30.829) 34.797 12.649 ( 9.063 5.233 -8.400) 13.420 12.649 ( 9.063 5.233 8.400) 13.420 13.026 ( 12.499 7.216 -9.741) 17.412 13.026 ( 12.499 7.216 9.741) 17.412 16.000 ( -0.074 -0.043 -5.281) 5.282 16.000 ( -0.074 -0.043 5.281) 5.282======================= Grid point 1723 (190/222) =======================q-point: ( 0.22 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.741 ( 10.733 6.197 -10.899) 16.504 2.741 ( 10.733 6.197 10.899) 16.504 3.379 ( 3.895 2.249 -19.601) 20.111 3.379 ( 3.895 2.249 19.601) 20.111 6.097 ( 20.816 12.018 -21.734) 32.405 6.097 ( 20.816 12.018 21.734) 32.405 12.866 ( 9.724 5.614 -9.048) 14.420 12.866 ( 9.724 5.614 9.048) 14.420 13.258 ( 7.648 4.416 -12.915) 15.645 13.258 ( 7.648 4.416 12.915) 15.645 16.024 ( 1.899 1.096 -1.726) 2.790 16.024 ( 1.899 1.096 1.726) 2.790======================= Grid point 1725 (191/222) =======================q-point: ( 0.28 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.967 ( 8.833 5.100 -10.925) 14.946 2.967 ( 8.833 5.100 10.925) 14.946 3.403 ( -1.109 -0.640 -21.009) 21.048 3.403 ( -1.109 -0.640 21.009) 21.048 6.596 ( 21.963 12.681 -14.674) 29.300 6.596 ( 21.963 12.681 14.674) 29.300 13.085 ( 9.215 5.320 -9.744) 14.429 13.085 ( 9.215 5.320 9.744) 14.429 13.383 ( 3.570 2.061 -15.005) 15.561 13.383 ( 3.570 2.061 15.005) 15.561 16.069 ( 1.627 0.939 -3.721) 4.168 16.069 ( 1.627 0.939 3.721) 4.168======================= Grid point 1727 (192/222) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.140 ( 6.232 3.598 -10.906) 13.066 3.140 ( 6.232 3.598 10.906) 13.066 3.350 ( -3.159 -1.824 -19.581) 19.918 3.350 ( -3.159 -1.824 19.581) 19.918 7.073 ( 19.295 11.140 -10.018) 24.428 7.073 ( 19.295 11.140 10.018) 24.428 13.281 ( 7.765 4.483 -10.233) 13.605 13.281 ( 7.765 4.483 10.233) 13.605 13.436 ( 1.323 0.764 -15.108) 15.185 13.436 ( 1.323 0.764 15.108) 15.185 16.086 ( -0.211 -0.122 -5.168) 5.174 16.086 ( -0.211 -0.122 5.168) 5.174======================= Grid point 1729 (193/222) =======================q-point: ( 0.39 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.253 ( 3.688 2.129 -10.615) 11.437 3.253 ( 3.688 2.129 10.615) 11.437 3.273 ( -3.374 -1.948 -16.609) 17.060 3.273 ( -3.374 -1.948 16.609) 17.060 7.461 ( 14.308 8.261 -7.190) 18.019 7.461 ( 14.308 8.261 7.190) 18.019 13.435 ( 5.597 3.232 -10.420) 12.262 13.435 ( 5.597 3.232 10.420) 12.262 13.453 ( 0.381 0.220 -13.792) 13.799 13.453 ( 0.381 0.220 13.792) 13.799 16.062 ( -1.673 -0.966 -5.114) 5.467 16.062 ( -1.673 -0.966 5.114) 5.467======================= Grid point 1731 (194/222) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.207 ( -2.150 -1.241 -13.416) 13.644 3.207 ( -2.150 -1.241 13.416) 13.644 3.313 ( 1.630 0.941 -10.208) 10.380 3.313 ( 1.630 0.941 10.208) 10.380 7.715 ( 7.657 4.421 -5.775) 10.561 7.715 ( 7.657 4.421 5.775) 10.561 13.458 ( 0.076 0.044 -12.178) 12.178 13.458 ( 0.076 0.044 12.178) 12.178 13.533 ( 2.930 1.692 -10.409) 10.945 13.533 ( 2.930 1.692 10.409) 10.945 16.022 ( -1.524 -0.880 -4.414) 4.751 16.022 ( -1.524 -0.880 4.414) 4.751======================= Grid point 1733 (195/222) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 273Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.182 ( 0.000 0.000 -11.906) 11.906 3.182 ( 0.000 0.000 11.906) 11.906 3.331 ( 0.000 0.000 -10.016) 10.016 3.331 ( 0.000 0.000 10.016) 10.016 7.804 ( 0.000 0.000 -5.375) 5.375 7.804 ( 0.000 0.000 5.375) 5.375 13.458 ( 0.000 0.000 -11.445) 11.445 13.458 ( 0.000 0.000 11.445) 11.445 13.567 ( 0.000 0.000 -10.376) 10.376 13.567 ( 0.000 0.000 10.376) 10.376 16.003 ( 0.000 0.000 -4.017) 4.017 16.003 ( 0.000 0.000 4.017) 4.017======================= Grid point 1755 (196/222) =======================q-point: ( 0.06 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.210 ( 5.755 9.968 -12.643) 17.098 2.210 ( 5.755 9.968 12.643) 17.098 2.626 ( 12.775 22.128 -11.320) 27.946 2.626 ( 12.775 22.128 11.320) 27.946 5.456 ( 1.473 2.552 -39.014) 39.125 5.456 ( 1.473 2.552 39.014) 39.125 12.424 ( 3.873 6.708 -7.554) 10.819 12.424 ( 3.873 6.708 7.554) 10.819 12.616 ( 7.965 13.795 -7.184) 17.474 12.616 ( 7.965 13.795 7.184) 17.474 16.044 ( -1.537 -2.663 -9.215) 9.715 16.044 ( -1.537 -2.663 9.215) 9.715======================= Grid point 1757 (197/222) =======================q-point: ( 0.11 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.446 ( 7.259 13.870 -11.490) 19.418 2.446 ( 7.259 13.870 11.490) 19.418 3.042 ( 13.614 12.382 -13.308) 22.710 3.042 ( 13.614 12.382 13.308) 22.710 5.584 ( 7.899 8.613 -33.970) 35.924 5.584 ( 7.899 8.613 33.970) 35.924 12.590 ( 6.254 8.622 -7.403) 12.971 12.590 ( 6.254 8.622 7.403) 12.971 12.912 ( 10.644 11.400 -8.270) 17.654 12.912 ( 10.644 11.400 8.270) 17.654 16.001 ( -0.784 -1.178 -6.743) 6.890 16.001 ( -0.784 -1.178 6.743) 6.890======================= Grid point 1759 (198/222) =======================q-point: ( 0.17 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.712 ( 6.274 15.525 -10.796) 19.923 2.712 ( 6.274 15.525 10.796) 19.923 3.302 ( 7.684 3.362 -17.840) 19.713 3.302 ( 7.684 3.362 17.840) 19.713 5.904 ( 15.940 13.600 -25.442) 32.960 5.904 ( 15.940 13.600 25.442) 32.960 12.798 ( 7.195 9.402 -7.609) 14.073 12.798 ( 7.195 9.402 7.609) 14.073 13.175 ( 8.574 7.564 -10.770) 15.707 13.175 ( 8.574 7.564 10.770) 15.707 16.001 ( 1.241 0.209 -2.749) 3.023 16.001 ( 1.241 0.209 2.749) 3.023======================= Grid point 1761 (199/222) =======================q-point: ( 0.22 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.953 ( 4.306 14.034 -10.671) 18.148 2.953 ( 4.306 14.034 10.671) 18.148 3.395 ( 2.085 0.008 -20.136) 20.244 3.395 ( 2.085 0.008 20.136) 20.244 6.363 ( 20.158 14.465 -17.527) 30.377 6.363 ( 20.158 14.465 17.527) 30.377 13.010 ( 7.092 8.108 -7.950) 13.388 13.010 ( 7.092 8.108 7.950) 13.388 13.353 ( 4.782 5.769 -12.561) 14.626 13.353 ( 4.782 5.769 12.561) 14.626 16.037 ( 2.275 0.060 -2.288) 3.227 16.037 ( 2.275 0.060 2.288) 3.227======================= Grid point 1763 (200/222) =======================q-point: ( 0.28 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.123 ( 2.361 7.944 -11.138) 13.883 3.123 ( 2.361 7.944 11.138) 13.883 3.406 ( -1.730 3.174 -17.657) 18.023 3.406 ( -1.730 3.174 17.657) 18.023 6.848 ( 20.013 12.439 -11.934) 26.413 6.848 ( 20.013 12.439 11.934) 26.413 13.188 ( 6.396 3.673 -8.601) 11.330 13.188 ( 6.396 3.673 8.601) 11.330 13.470 ( 1.439 8.019 -11.782) 14.324 13.470 ( 1.439 8.019 11.782) 14.324 16.065 ( 1.487 -1.368 -4.485) 4.919 16.065 ( 1.487 -1.368 4.485) 4.919======================= Grid point 1765 (201/222) =======================q-point: ( 0.33 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.179 ( 0.957 -1.962 -13.633) 13.806 3.179 ( 0.957 -1.962 13.633) 13.806 3.425 ( -4.248 11.228 -12.139) 17.073 3.425 ( -4.248 11.228 12.139) 17.073 7.275 ( 16.909 9.003 -8.308) 20.880 7.275 ( 16.909 9.003 8.308) 20.880 13.295 ( 5.283 -1.986 -10.402) 11.834 13.295 ( 5.283 -1.986 10.402) 11.834 13.574 ( -0.954 12.057 -10.403) 15.953 13.574 ( -0.954 12.057 10.403) 15.953 16.057 ( 0.028 -2.745 -5.095) 5.787 16.057 ( 0.028 -2.745 5.095) 5.787======================= Grid point 1767 (202/222) =======================q-point: ( 0.39 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.148 ( 0.582 -5.306 -13.612) 14.622 3.148 ( 0.582 -5.306 13.612) 14.622 3.466 ( -5.810 13.718 -10.450) 18.197 3.466 ( -5.810 13.718 10.450) 18.197 7.592 ( 11.702 4.785 -6.223) 14.091 7.592 ( 11.702 4.785 6.223) 14.091 13.341 ( 4.237 -4.718 -11.078) 12.765 13.341 ( 4.237 -4.718 11.078) 12.765 13.667 ( -3.092 13.262 -10.508) 17.201 13.667 ( -3.092 13.262 10.508) 17.201 16.021 ( -0.563 -3.112 -4.655) 5.628 16.021 ( -0.563 -3.112 4.655) 5.628======================= Grid point 1769 (203/222) =======================q-point: ( 0.44 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.114 ( 1.698 -4.963 -11.883) 12.990 3.114 ( 1.698 -4.963 11.883) 12.990 3.490 ( -7.041 13.431 -10.023) 18.178 3.490 ( -7.041 13.431 10.023) 18.178 7.761 ( 4.928 0.209 -5.336) 7.266 7.761 ( 4.928 0.209 5.336) 7.266 13.356 ( 3.577 -5.552 -10.676) 12.554 13.356 ( 3.577 -5.552 10.676) 12.554 13.722 ( -5.528 12.459 -10.691) 17.323 13.722 ( -5.528 12.459 10.691) 17.323 15.988 ( 0.317 -2.456 -4.064) 4.759 15.988 ( 0.317 -2.456 4.064) 4.759======================= Grid point 1793 (204/222) =======================q-point: ( 0.11 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.757 ( 9.479 16.418 -10.545) 21.693 2.757 ( 9.479 16.418 10.545) 21.693 3.235 ( 4.042 7.002 -17.015) 18.838 3.235 ( 4.042 7.002 17.015) 18.838 5.833 ( 9.472 16.405 -26.995) 32.978 5.833 ( 9.472 16.405 26.995) 32.978 12.787 ( 6.211 10.758 -5.616) 13.632 12.787 ( 6.211 10.758 5.616) 13.632 13.134 ( 6.163 10.674 -9.060) 15.297 13.134 ( 6.163 10.674 9.060) 15.297 15.991 ( 0.104 0.180 -3.381) 3.387 15.991 ( 0.104 0.180 3.381) 3.387======================= Grid point 1795 (205/222) =======================q-point: ( 0.17 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.052 ( 4.210 16.838 -9.043) 19.571 3.052 ( 4.210 16.838 9.043) 19.571 3.338 ( 4.331 1.336 -18.276) 18.830 3.338 ( 4.331 1.336 18.276) 18.830 6.215 ( 14.782 17.464 -19.591) 30.122 6.215 ( 14.782 17.464 19.591) 30.122 12.992 ( 5.484 9.208 -3.451) 11.259 12.992 ( 5.484 9.208 3.451) 11.259 13.332 ( 5.904 8.892 -8.184) 13.451 13.332 ( 5.904 8.892 8.184) 13.451 16.005 ( 1.155 0.048 -0.727) 1.366 16.005 ( 1.155 0.048 0.727) 1.366======================= Grid point 1797 (206/222) =======================q-point: ( 0.22 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.184 ( -0.995 4.655 -13.038) 13.880 3.184 ( -0.995 4.655 13.038) 13.880 3.463 ( 3.317 10.774 -10.965) 15.726 3.463 ( 3.317 10.774 10.965) 15.726 6.657 ( 17.194 14.966 -13.709) 26.600 6.657 ( 17.194 14.966 13.709) 26.600 13.140 ( 3.884 4.137 -7.031) 9.036 13.140 ( 3.884 4.137 7.031) 9.036 13.522 ( 4.317 11.824 -6.505) 14.169 13.522 ( 4.317 11.824 6.505) 14.169 16.021 ( 1.409 -1.702 -3.231) 3.914 16.021 ( 1.409 -1.702 3.231) 3.914======================= Grid point 1799 (207/222) =======================q-point: ( 0.28 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.164 ( -1.400 -2.732 -16.457) 16.741 3.164 ( -1.400 -2.732 16.457) 16.741 3.620 ( -1.600 16.573 -9.732) 19.285 3.620 ( -1.600 16.573 9.732) 19.285 7.079 ( 16.584 10.773 -9.529) 21.952 7.079 ( 16.584 10.773 9.529) 21.952 13.214 ( 2.970 -0.375 -10.340) 10.764 13.214 ( 2.970 -0.375 10.340) 10.764 13.708 ( 1.465 15.094 -7.865) 17.083 13.708 ( 1.465 15.094 7.865) 17.083 16.014 ( 0.874 -3.724 -4.436) 5.858 16.014 ( 0.874 -3.724 4.436) 5.858======================= Grid point 1801 (208/222) =======================q-point: ( 0.33 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.103 ( -0.924 -4.730 -15.064) 15.816 3.103 ( -0.924 -4.730 15.064) 15.816 3.728 ( -5.580 17.723 -9.691) 20.956 3.728 ( -5.580 17.723 9.691) 20.956 7.424 ( 13.504 5.927 -6.785) 16.233 7.424 ( 13.504 5.927 6.785) 16.233 13.245 ( 2.650 -2.723 -10.751) 11.403 13.245 ( 2.650 -2.723 10.751) 11.403 13.862 ( -1.928 16.390 -9.369) 18.977 13.862 ( -1.928 16.390 9.369) 18.977 15.981 ( 0.419 -4.786 -4.479) 6.568 15.981 ( 0.419 -4.786 4.479) 6.568======================= Grid point 1803 (209/222) =======================q-point: ( 0.39 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.049 ( 0.333 -4.748 -12.417) 13.298 3.049 ( 0.333 -4.748 12.417) 13.298 3.784 ( -8.199 17.645 -9.482) 21.645 3.784 ( -8.199 17.645 9.482) 21.645 7.649 ( 8.454 0.998 -5.276) 10.015 7.649 ( 8.454 0.998 5.276) 10.015 13.257 ( 2.537 -3.767 -9.931) 10.920 13.257 ( 2.537 -3.767 9.931) 10.920 13.961 ( -5.353 16.138 -10.152) 19.803 13.961 ( -5.353 16.138 10.152) 19.803 15.943 ( 0.846 -4.613 -4.044) 6.192 15.943 ( 0.846 -4.613 4.044) 6.192======================= Grid point 1805 (210/222) =======================q-point: ( 0.44 0.11 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.027 ( 2.213 -3.834 -11.019) 11.875 3.027 ( 2.213 -3.834 11.019) 11.875 3.801 ( -9.862 17.081 -9.360) 21.832 3.801 ( -9.862 17.081 9.360) 21.832 7.727 ( 1.989 -3.445 -4.810) 6.242 7.727 ( 1.989 -3.445 4.810) 6.242 13.260 ( 2.387 -4.134 -9.429) 10.568 13.260 ( 2.387 -4.134 9.429) 10.568 13.996 ( -8.559 14.824 -10.382) 20.020 13.996 ( -8.559 14.824 10.382) 20.020 15.926 ( 2.177 -3.771 -3.798) 5.778 15.926 ( 2.177 -3.771 3.798) 5.778======================= Grid point 1833 (211/222) =======================q-point: ( 0.17 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.219 ( -0.350 -0.607 -14.956) 14.973 3.219 ( -0.350 -0.607 14.956) 14.973 3.492 ( 8.360 14.480 -3.764) 17.138 3.492 ( 8.360 14.480 3.764) 17.138 6.580 ( 10.895 18.871 -14.494) 26.170 6.580 ( 10.895 18.871 14.494) 26.170 13.128 ( 2.524 4.372 -6.366) 8.124 13.128 ( 2.524 4.372 6.366) 8.124 13.545 ( 7.189 12.452 -0.504) 14.388 13.545 ( 7.189 12.452 0.504) 14.388 15.998 ( -0.480 -0.831 -2.421) 2.604 15.998 ( -0.480 -0.831 2.421) 2.604======================= Grid point 1835 (212/222) =======================q-point: ( 0.22 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.163 ( -2.272 -3.873 -18.110) 18.659 3.163 ( -2.272 -3.873 18.110) 18.659 3.768 ( 4.624 16.615 -8.123) 19.064 3.768 ( 4.624 16.615 8.123) 19.064 6.947 ( 12.429 14.060 -10.437) 21.473 6.947 ( 12.429 14.060 10.437) 21.473 13.180 ( 1.220 0.489 -10.325) 10.408 13.180 ( 1.220 0.489 10.325) 10.408 13.802 ( 5.837 15.480 -4.764) 17.216 13.802 ( 5.837 15.480 4.764) 17.216 15.970 ( -0.350 -3.350 -3.510) 4.864 15.970 ( -0.350 -3.350 3.510) 4.864======================= Grid point 1837 (213/222) =======================q-point: ( 0.28 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.081 ( -1.986 -4.883 -16.288) 17.120 3.081 ( -1.986 -4.883 16.288) 17.120 3.968 ( -0.910 17.213 -8.792) 19.350 3.968 ( -0.910 17.213 8.792) 19.350 7.270 ( 11.885 8.422 -7.383) 16.330 7.270 ( 11.885 8.422 7.383) 16.330 13.193 ( 1.094 -1.514 -10.560) 10.724 13.193 ( 1.094 -1.514 10.560) 10.724 14.034 ( 2.033 17.181 -7.472) 18.846 14.034 ( 2.033 17.181 7.472) 18.846 15.923 ( 0.015 -5.276 -3.774) 6.487 15.923 ( 0.015 -5.276 3.774) 6.487======================= Grid point 1839 (214/222) =======================q-point: ( 0.33 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.006 ( -0.894 -4.863 -13.082) 13.985 3.006 ( -0.894 -4.863 13.082) 13.985 4.083 ( -5.344 17.284 -8.820) 20.127 4.083 ( -5.344 17.284 8.820) 20.127 7.510 ( 9.267 2.881 -5.296) 11.056 7.510 ( 9.267 2.881 5.296) 11.056 13.193 ( 1.326 -2.481 -9.255) 9.673 13.193 ( 1.326 -2.481 9.255) 9.673 14.204 ( -2.570 17.660 -9.042) 20.006 14.204 ( -2.570 17.660 9.042) 20.006 15.873 ( 0.862 -6.003 -3.628) 7.067 15.873 ( 0.862 -6.003 3.628) 7.067======================= Grid point 1841 (215/222) =======================q-point: ( 0.39 0.17 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.961 ( 0.932 -4.046 -10.213) 11.025 2.961 ( 0.932 -4.046 10.213) 11.025 4.133 ( -8.346 16.845 -8.695) 20.712 4.133 ( -8.346 16.845 8.695) 20.712 7.638 ( 4.859 -1.838 -4.212) 6.689 7.638 ( 4.859 -1.838 4.212) 6.689 13.191 ( 1.576 -2.845 -7.965) 8.603 13.191 ( 1.576 -2.845 7.965) 8.603 14.292 ( -7.090 16.803 -9.802) 20.705 14.292 ( -7.090 16.803 9.802) 20.705 15.841 ( 2.246 -5.670 -3.468) 7.016 15.841 ( 2.246 -5.670 3.468) 7.016======================= Grid point 1871 (216/222) =======================q-point: ( 0.22 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.074 ( -2.752 -4.767 -16.746) 17.628 3.074 ( -2.752 -4.767 16.746) 17.628 4.066 ( 7.466 12.932 -8.362) 17.114 4.066 ( 7.466 12.932 8.362) 17.114 7.206 ( 6.879 11.915 -7.664) 15.749 7.206 ( 6.879 11.915 7.664) 15.749 13.176 ( -0.364 -0.631 -10.498) 10.523 13.176 ( -0.364 -0.631 10.498) 10.523 14.106 ( 8.482 14.692 -6.272) 18.087 14.106 ( 8.482 14.692 6.272) 18.087 15.894 ( -2.418 -4.188 -3.206) 5.802 15.894 ( -2.418 -4.188 3.206) 5.802======================= Grid point 1873 (217/222) =======================q-point: ( 0.28 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.984 ( -2.054 -4.718 -13.530) 14.476 2.984 ( -2.054 -4.718 13.530) 14.476 4.274 ( 1.634 13.278 -8.315) 15.752 4.274 ( 1.634 13.278 8.315) 15.752 7.412 ( 6.616 5.860 -5.383) 10.348 7.412 ( 6.616 5.860 5.383) 10.348 13.162 ( 0.030 -1.531 -8.853) 8.984 13.162 ( 0.030 -1.531 8.853) 8.984 14.367 ( 3.855 15.962 -7.839) 18.196 14.367 ( 3.855 15.962 7.839) 18.196 15.812 ( -1.150 -5.808 -2.751) 6.529 15.812 ( -1.150 -5.808 2.751) 6.529======================= Grid point 1875 (218/222) =======================q-point: ( 0.33 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.917 ( -0.511 -3.974 -9.644) 10.444 2.917 ( -0.511 -3.974 9.644) 10.444 4.389 ( -3.305 13.113 -8.148) 15.788 4.389 ( -3.305 13.113 8.148) 15.788 7.544 ( 4.846 0.720 -3.698) 6.138 7.544 ( 4.846 0.720 3.698) 6.138 13.149 ( 0.565 -1.863 -6.694) 6.971 13.149 ( 0.565 -1.863 6.694) 6.971 14.543 ( -2.152 16.166 -9.137) 18.694 14.543 ( -2.152 16.166 9.137) 18.694 15.747 ( 1.011 -6.594 -2.640) 7.174 15.747 ( 1.011 -6.594 2.640) 7.175======================= Grid point 1877 (219/222) =======================q-point: ( 0.39 0.22 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.892 ( 1.606 -2.781 -7.495) 8.154 2.892 ( 1.606 -2.781 7.495) 8.154 4.425 ( -6.919 11.984 -8.057) 16.013 4.425 ( -6.919 11.984 8.057) 16.013 7.589 ( 1.537 -2.662 -3.003) 4.298 7.589 ( 1.537 -2.662 3.003) 4.298 13.145 ( 1.039 -1.799 -5.580) 5.954 13.145 ( 1.039 -1.799 5.580) 5.954 14.606 ( -8.228 14.251 -9.684) 19.094 14.606 ( -8.228 14.251 9.684) 19.094 15.722 ( 3.500 -6.062 -2.738) 7.517 15.722 ( 3.500 -6.062 2.738) 7.517======================= Grid point 1911 (220/222) =======================q-point: ( 0.28 0.28 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 513Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.902 ( -1.970 -3.412 -9.440) 10.229 2.902 ( -1.970 -3.412 9.440) 10.229 4.485 ( 4.608 7.982 -7.921) 12.153 4.485 ( 4.608 7.982 7.921) 12.153 7.503 ( 1.961 3.396 -3.489) 5.249 7.503 ( 1.961 3.396 3.489) 5.249 13.135 ( -0.614 -1.064 -6.168) 6.289 13.135 ( -0.614 -1.064 6.168) 6.289 14.649 ( 6.942 12.023 -8.769) 16.420 14.649 ( 6.942 12.023 8.769) 16.420 15.700 ( -3.001 -5.198 -1.600) 6.212 15.700 ( -3.001 -5.198 1.600) 6.212======================= Grid point 1913 (221/222) =======================q-point: ( 0.33 0.28 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 972Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.854 ( -0.147 -2.245 -5.139) 5.610 2.854 ( -0.147 -2.245 5.139) 5.610 4.590 ( -0.998 6.963 -7.671) 10.408 4.590 ( -0.998 6.963 7.671) 10.408 7.547 ( 1.351 -0.127 -1.919) 2.350 7.547 ( 1.351 -0.127 1.919) 2.350 13.121 ( 0.140 -0.993 -3.498) 3.639 13.121 ( 0.140 -0.993 3.498) 3.639 14.822 ( -0.911 11.222 -9.967) 15.037 14.822 ( -0.911 11.222 9.967) 15.037 15.620 ( 0.558 -5.793 -1.278) 5.958 15.620 ( 0.558 -5.793 1.278) 5.958======================= Grid point 1949 (222/222) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.832 ( -0.000 -0.000 0.000) 0.000 2.832 ( -0.000 -0.000 0.000) 0.000 4.660 ( -0.000 -0.000 -7.491) 7.491 4.660 ( -0.000 -0.000 7.491) 7.491 7.545 ( -0.000 -0.000 0.000) 0.000 7.545 ( -0.000 -0.000 0.000) 0.000 13.111 ( -0.000 -0.000 0.000) 0.000 13.111 ( -0.000 -0.000 0.000) 0.000 14.945 ( -0.000 -0.000 -10.976) 10.976 14.945 ( -0.000 -0.000 10.976) 10.976 15.552 ( 0.000 0.000 0.000) 0.000 15.552 ( 0.000 0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/38880 10.0 1313.373 1313.373 1469.672 0.000 -0.000 0.000 3/38880 20.0 689.365 689.365 970.769 0.000 -0.000 0.000 3/38880 30.0 455.717 455.717 666.617 0.000 -0.000 0.000 3/38880 40.0 355.498 355.498 490.408 0.000 0.000 0.000 3/38880 50.0 296.441 296.441 395.567 0.000 0.000 0.000 3/38880 60.0 256.271 256.271 336.495 0.000 0.000 0.000 3/38880 70.0 226.266 226.266 294.054 0.000 0.000 0.000 3/38880 80.0 202.320 202.320 260.557 0.000 0.000 0.000 3/38880 90.0 182.351 182.351 232.690 0.000 0.000 0.000 3/38880 100.0 165.261 165.261 208.916 0.000 0.000 0.000 3/38880 110.0 150.436 150.436 188.431 0.000 0.000 0.000 3/38880 120.0 137.501 137.501 170.728 0.000 0.000 0.000 3/38880 130.0 126.188 126.188 155.417 0.000 0.000 0.000 3/38880 140.0 116.279 116.279 142.167 0.000 0.000 0.000 3/38880 150.0 107.590 107.590 130.684 0.000 0.000 0.000 3/38880 160.0 99.954 99.954 120.708 0.000 0.000 0.000 3/38880 170.0 93.226 93.226 112.012 0.000 0.000 0.000 3/38880 180.0 87.279 87.279 104.400 0.000 0.000 0.000 3/38880 190.0 82.002 82.002 97.706 0.000 0.000 0.000 3/38880 200.0 77.301 77.301 91.791 0.000 0.000 0.000 3/38880 210.0 73.095 73.095 86.537 0.000 0.000 0.000 3/38880 220.0 69.316 69.316 81.849 0.000 0.000 0.000 3/38880 230.0 65.907 65.907 77.645 0.000 0.000 0.000 3/38880 240.0 62.819 62.819 73.857 0.000 0.000 0.000 3/38880 250.0 60.011 60.011 70.428 0.000 0.000 0.000 3/38880 260.0 57.447 57.447 67.312 0.000 0.000 0.000 3/38880 270.0 55.099 55.099 64.468 0.000 0.000 0.000 3/38880 280.0 52.940 52.940 61.864 0.000 0.000 -0.000 3/38880 290.0 50.949 50.949 59.469 0.000 0.000 -0.000 3/38880 300.0 49.107 49.107 57.261 0.000 0.000 -0.000 3/38880 310.0 47.398 47.398 55.217 0.000 0.000 -0.000 3/38880 320.0 45.809 45.809 53.321 0.000 0.000 -0.000 3/38880 330.0 44.326 44.326 51.557 0.000 0.000 -0.000 3/38880 340.0 42.941 42.941 49.911 0.000 0.000 -0.000 3/38880 350.0 41.642 41.642 48.371 0.000 0.000 -0.000 3/38880 360.0 40.423 40.423 46.928 0.000 0.000 -0.000 3/38880 370.0 39.277 39.277 45.573 0.000 0.000 -0.000 3/38880 380.0 38.196 38.196 44.297 0.000 0.000 -0.000 3/38880 390.0 37.175 37.175 43.094 0.000 0.000 -0.000 3/38880 400.0 36.210 36.210 41.958 0.000 0.000 -0.000 3/38880 410.0 35.295 35.295 40.883 0.000 0.000 -0.000 3/38880 420.0 34.428 34.428 39.864 0.000 0.000 -0.000 3/38880 430.0 33.603 33.603 38.896 0.000 0.000 -0.000 3/38880 440.0 32.819 32.819 37.977 0.000 0.000 -0.000 3/38880 450.0 32.072 32.072 37.102 0.000 0.000 -0.000 3/38880 460.0 31.359 31.359 36.268 0.000 0.000 -0.000 3/38880 470.0 30.678 30.678 35.472 0.000 0.000 -0.000 3/38880 480.0 30.028 30.028 34.711 0.000 0.000 -0.000 3/38880 490.0 29.405 29.405 33.984 0.000 0.000 -0.000 3/38880 500.0 28.808 28.808 33.288 0.000 0.000 -0.000 3/38880 510.0 28.236 28.236 32.621 0.000 0.000 -0.000 3/38880 520.0 27.687 27.687 31.981 0.000 0.000 -0.000 3/38880 530.0 27.160 27.160 31.366 0.000 0.000 -0.000 3/38880 540.0 26.653 26.653 30.776 0.000 0.000 -0.000 3/38880 550.0 26.165 26.165 30.208 0.000 0.000 -0.000 3/38880 560.0 25.695 25.695 29.661 0.000 0.000 -0.000 3/38880 570.0 25.242 25.242 29.134 0.000 0.000 -0.000 3/38880 580.0 24.806 24.806 28.627 0.000 0.000 -0.000 3/38880 590.0 24.384 24.384 28.137 0.000 0.000 -0.000 3/38880 600.0 23.977 23.977 27.664 0.000 0.000 -0.000 3/38880 610.0 23.584 23.584 27.208 0.000 0.000 -0.000 3/38880 620.0 23.204 23.204 26.766 0.000 0.000 -0.000 3/38880 630.0 22.836 22.836 26.339 0.000 0.000 -0.000 3/38880 640.0 22.480 22.480 25.926 0.000 0.000 -0.000 3/38880 650.0 22.135 22.135 25.526 0.000 0.000 -0.000 3/38880 660.0 21.801 21.801 25.139 0.000 0.000 -0.000 3/38880 670.0 21.477 21.477 24.763 0.000 0.000 -0.000 3/38880 680.0 21.163 21.163 24.399 0.000 0.000 -0.000 3/38880 690.0 20.858 20.858 24.045 0.000 0.000 -0.000 3/38880 700.0 20.562 20.562 23.702 0.000 0.000 -0.000 3/38880 710.0 20.274 20.274 23.369 0.000 0.000 -0.000 3/38880 720.0 19.995 19.995 23.045 0.000 0.000 -0.000 3/38880 730.0 19.723 19.723 22.730 0.000 0.000 -0.000 3/38880 740.0 19.458 19.458 22.424 0.000 0.000 -0.000 3/38880 750.0 19.201 19.201 22.126 0.000 0.000 -0.000 3/38880 760.0 18.951 18.951 21.837 0.000 0.000 -0.000 3/38880 770.0 18.707 18.707 21.554 0.000 0.000 -0.000 3/38880 780.0 18.469 18.469 21.280 0.000 0.000 -0.000 3/38880 790.0 18.238 18.238 21.012 0.000 0.000 -0.000 3/38880 800.0 18.012 18.012 20.751 0.000 0.000 -0.000 3/38880 810.0 17.792 17.792 20.497 0.000 0.000 -0.000 3/38880 820.0 17.578 17.578 20.248 0.000 0.000 -0.000 3/38880 830.0 17.368 17.368 20.006 0.000 0.000 -0.000 3/38880 840.0 17.164 17.164 19.770 0.000 0.000 -0.000 3/38880 850.0 16.964 16.964 19.539 0.000 0.000 -0.000 3/38880 860.0 16.769 16.769 19.314 0.000 0.000 -0.000 3/38880 870.0 16.579 16.579 19.094 0.000 0.000 -0.000 3/38880 880.0 16.393 16.393 18.879 0.000 0.000 -0.000 3/38880 890.0 16.211 16.211 18.669 0.000 0.000 -0.000 3/38880 900.0 16.033 16.033 18.463 0.000 0.000 -0.000 3/38880 910.0 15.859 15.859 18.262 0.000 0.000 -0.000 3/38880 920.0 15.689 15.689 18.066 0.000 0.000 -0.000 3/38880 930.0 15.522 15.522 17.874 0.000 0.000 -0.000 3/38880 940.0 15.359 15.359 17.685 0.000 0.000 -0.000 3/38880 950.0 15.200 15.200 17.501 0.000 0.000 -0.000 3/38880 960.0 15.044 15.044 17.321 0.000 0.000 -0.000 3/38880 970.0 14.891 14.891 17.144 0.000 0.000 -0.000 3/38880 980.0 14.741 14.741 16.971 0.000 0.000 -0.000 3/38880 990.0 14.594 14.594 16.802 0.000 0.000 -0.000 3/38880 1000.0 14.450 14.450 16.636 0.000 0.000 -0.000 3/38880Thermal conductivity related properties were written into "kappa-m181810.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:04:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|