# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/26c86df3-62ec-48ea-b7d1-cf98cb40c8e4/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 MgCl2 / P-3m1 (164) / materials id 570259](https://mdr.nims.go.jp/datasets/c184388c-3f33-4721-a1a6-ad7d4761fd61) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:51:33]-------------------------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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 576------------------------------ primitive cell ------------------------------Lattice vectors: a 3.617455145740195 0.000000000000000 0.000000000000000 b -1.808727572870097 3.132808053261747 0.000000000000000 c 0.000000000000000 0.000000000000000 6.171673110000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Cl 0.33333333333333 0.66666666666667 0.77766263547158 35.453 3 Cl 0.66666666666667 0.33333333333333 0.22233736452842 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.617455145740195 0.000000000000000 0.000000000000000 b -1.808727572870097 3.132808053261747 0.000000000000000 c 0.000000000000000 0.000000000000000 6.171673110000000Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 *2 Cl 0.33333333333333 0.66666666666667 0.77766263547158 35.453 > 2 3 Cl 0.66666666666667 0.33333333333333 0.22233736452842 35.453 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 14.469820582960780 0.000000000000000 0.000000000000000 b -7.234910291480388 12.531232213046987 0.000000000000000 c 0.000000000000000 0.000000000000000 18.515019330000001Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 *49 Cl 0.08333333333333 0.16666666666667 0.25922087849053 35.453 > 2 50 Cl 0.33333333333333 0.16666666666667 0.25922087849053 35.453 > 2 51 Cl 0.58333333333333 0.16666666666667 0.25922087849053 35.453 > 2 52 Cl 0.83333333333333 0.16666666666667 0.25922087849053 35.453 > 2 53 Cl 0.08333333333333 0.41666666666667 0.25922087849053 35.453 > 2 54 Cl 0.33333333333333 0.41666666666667 0.25922087849053 35.453 > 2 55 Cl 0.58333333333333 0.41666666666667 0.25922087849053 35.453 > 2 56 Cl 0.83333333333333 0.41666666666667 0.25922087849053 35.453 > 2 57 Cl 0.08333333333333 0.66666666666667 0.25922087849053 35.453 > 2 58 Cl 0.33333333333333 0.66666666666667 0.25922087849053 35.453 > 2 59 Cl 0.58333333333333 0.66666666666667 0.25922087849053 35.453 > 2 60 Cl 0.83333333333333 0.66666666666667 0.25922087849053 35.453 > 2 61 Cl 0.08333333333333 0.91666666666667 0.25922087849053 35.453 > 2 62 Cl 0.33333333333333 0.91666666666667 0.25922087849053 35.453 > 2 63 Cl 0.58333333333333 0.91666666666667 0.25922087849053 35.453 > 2 64 Cl 0.83333333333333 0.91666666666667 0.25922087849053 35.453 > 2 65 Cl 0.08333333333333 0.16666666666667 0.59255421182386 35.453 > 2 66 Cl 0.33333333333333 0.16666666666667 0.59255421182386 35.453 > 2 67 Cl 0.58333333333333 0.16666666666667 0.59255421182386 35.453 > 2 68 Cl 0.83333333333333 0.16666666666667 0.59255421182386 35.453 > 2 69 Cl 0.08333333333333 0.41666666666667 0.59255421182386 35.453 > 2 70 Cl 0.33333333333333 0.41666666666667 0.59255421182386 35.453 > 2 71 Cl 0.58333333333333 0.41666666666667 0.59255421182386 35.453 > 2 72 Cl 0.83333333333333 0.41666666666667 0.59255421182386 35.453 > 2 73 Cl 0.08333333333333 0.66666666666667 0.59255421182386 35.453 > 2 74 Cl 0.33333333333333 0.66666666666667 0.59255421182386 35.453 > 2 75 Cl 0.58333333333333 0.66666666666667 0.59255421182386 35.453 > 2 76 Cl 0.83333333333333 0.66666666666667 0.59255421182386 35.453 > 2 77 Cl 0.08333333333333 0.91666666666667 0.59255421182386 35.453 > 2 78 Cl 0.33333333333333 0.91666666666667 0.59255421182386 35.453 > 2 79 Cl 0.58333333333333 0.91666666666667 0.59255421182386 35.453 > 2 80 Cl 0.83333333333333 0.91666666666667 0.59255421182386 35.453 > 2 81 Cl 0.08333333333333 0.16666666666667 0.92588754515719 35.453 > 2 82 Cl 0.33333333333333 0.16666666666667 0.92588754515719 35.453 > 2 83 Cl 0.58333333333333 0.16666666666667 0.92588754515719 35.453 > 2 84 Cl 0.83333333333333 0.16666666666667 0.92588754515719 35.453 > 2 85 Cl 0.08333333333333 0.41666666666667 0.92588754515719 35.453 > 2 86 Cl 0.33333333333333 0.41666666666667 0.92588754515719 35.453 > 2 87 Cl 0.58333333333333 0.41666666666667 0.92588754515719 35.453 > 2 88 Cl 0.83333333333333 0.41666666666667 0.92588754515719 35.453 > 2 89 Cl 0.08333333333333 0.66666666666667 0.92588754515719 35.453 > 2 90 Cl 0.33333333333333 0.66666666666667 0.92588754515719 35.453 > 2 91 Cl 0.58333333333333 0.66666666666667 0.92588754515719 35.453 > 2 92 Cl 0.83333333333333 0.66666666666667 0.92588754515719 35.453 > 2 93 Cl 0.08333333333333 0.91666666666667 0.92588754515719 35.453 > 2 94 Cl 0.33333333333333 0.91666666666667 0.92588754515719 35.453 > 2 95 Cl 0.58333333333333 0.91666666666667 0.92588754515719 35.453 > 2 96 Cl 0.83333333333333 0.91666666666667 0.92588754515719 35.453 > 2 97 Cl 0.16666666666667 0.08333333333333 0.07411245484281 35.453 > 3 98 Cl 0.41666666666667 0.08333333333333 0.07411245484281 35.453 > 3 99 Cl 0.66666666666667 0.08333333333333 0.07411245484281 35.453 > 3 100 Cl 0.91666666666667 0.08333333333333 0.07411245484281 35.453 > 3 101 Cl 0.16666666666667 0.33333333333333 0.07411245484281 35.453 > 3 102 Cl 0.41666666666667 0.33333333333333 0.07411245484281 35.453 > 3 103 Cl 0.66666666666667 0.33333333333333 0.07411245484281 35.453 > 3 104 Cl 0.91666666666667 0.33333333333333 0.07411245484281 35.453 > 3 105 Cl 0.16666666666667 0.58333333333333 0.07411245484281 35.453 > 3 106 Cl 0.41666666666667 0.58333333333333 0.07411245484281 35.453 > 3 107 Cl 0.66666666666667 0.58333333333333 0.07411245484281 35.453 > 3 108 Cl 0.91666666666667 0.58333333333333 0.07411245484281 35.453 > 3 109 Cl 0.16666666666667 0.83333333333333 0.07411245484281 35.453 > 3 110 Cl 0.41666666666667 0.83333333333333 0.07411245484281 35.453 > 3 111 Cl 0.66666666666667 0.83333333333333 0.07411245484281 35.453 > 3 112 Cl 0.91666666666667 0.83333333333333 0.07411245484281 35.453 > 3 113 Cl 0.16666666666667 0.08333333333333 0.40744578817614 35.453 > 3 114 Cl 0.41666666666667 0.08333333333333 0.40744578817614 35.453 > 3 115 Cl 0.66666666666667 0.08333333333333 0.40744578817614 35.453 > 3 116 Cl 0.91666666666667 0.08333333333333 0.40744578817614 35.453 > 3 117 Cl 0.16666666666667 0.33333333333333 0.40744578817614 35.453 > 3 118 Cl 0.41666666666667 0.33333333333333 0.40744578817614 35.453 > 3 119 Cl 0.66666666666667 0.33333333333333 0.40744578817614 35.453 > 3 120 Cl 0.91666666666667 0.33333333333333 0.40744578817614 35.453 > 3 121 Cl 0.16666666666667 0.58333333333333 0.40744578817614 35.453 > 3 122 Cl 0.41666666666667 0.58333333333333 0.40744578817614 35.453 > 3 123 Cl 0.66666666666667 0.58333333333333 0.40744578817614 35.453 > 3 124 Cl 0.91666666666667 0.58333333333333 0.40744578817614 35.453 > 3 125 Cl 0.16666666666667 0.83333333333333 0.40744578817614 35.453 > 3 126 Cl 0.41666666666667 0.83333333333333 0.40744578817614 35.453 > 3 127 Cl 0.66666666666667 0.83333333333333 0.40744578817614 35.453 > 3 128 Cl 0.91666666666667 0.83333333333333 0.40744578817614 35.453 > 3 129 Cl 0.16666666666667 0.08333333333333 0.74077912150947 35.453 > 3 130 Cl 0.41666666666667 0.08333333333333 0.74077912150947 35.453 > 3 131 Cl 0.66666666666667 0.08333333333333 0.74077912150947 35.453 > 3 132 Cl 0.91666666666667 0.08333333333333 0.74077912150947 35.453 > 3 133 Cl 0.16666666666667 0.33333333333333 0.74077912150947 35.453 > 3 134 Cl 0.41666666666667 0.33333333333333 0.74077912150947 35.453 > 3 135 Cl 0.66666666666667 0.33333333333333 0.74077912150947 35.453 > 3 136 Cl 0.91666666666667 0.33333333333333 0.74077912150947 35.453 > 3 137 Cl 0.16666666666667 0.58333333333333 0.74077912150947 35.453 > 3 138 Cl 0.41666666666667 0.58333333333333 0.74077912150947 35.453 > 3 139 Cl 0.66666666666667 0.58333333333333 0.74077912150947 35.453 > 3 140 Cl 0.91666666666667 0.58333333333333 0.74077912150947 35.453 > 3 141 Cl 0.16666666666667 0.83333333333333 0.74077912150947 35.453 > 3 142 Cl 0.41666666666667 0.83333333333333 0.74077912150947 35.453 > 3 143 Cl 0.66666666666667 0.83333333333333 0.74077912150947 35.453 > 3 144 Cl 0.91666666666667 0.83333333333333 0.74077912150947 35.453 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9244210 -0.0000000 0.0000000 -0.0000000 2.9244210 0.0000000 0.0000000 0.0000000 2.5505519-------------------------- Born effective charges -------------------------- 1 Mg 2.2671129 -0.0000000 0.0000000 0.0000000 2.2671129 0.0000000 0.0000000 0.0000000 1.3952982 2 Cl -1.1335564 0.0000000 0.0000000 0.0000000 -1.1335564 0.0000000 0.0000000 0.0000000 -0.6976491 3 Cl -1.1335564 0.0000000 0.0000000 0.0000000 -1.1335564 0.0000000 0.0000000 0.0000000 -0.6976491----------------------------------------------------------------------------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: 432/432Permutation basis: 2574/2574Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 165Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 68Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 48Use standard eigh solver.Tree of FC basis block matrices:- (215, 211), data: False|-- (48, 46), data: True|-- (68, 68), data: True|-- (99, 97), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.011Solver_block: 80 / 80 - Time: 0.170Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.183--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432Permutation basis: 2574/2574Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 165Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 99Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 68Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 48Use standard eigh solver.Tree of FC basis block matrices:- (215, 211), data: False|-- (48, 46), data: True|-- (68, 68), data: True|-- (99, 97), 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 2026-01-08 18:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:51:38]-------------------------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 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.617455145740195 0.000000000000000 0.000000000000000 b -1.808727572870097 3.132808053261747 0.000000000000000 c 0.000000000000000 0.000000000000000 6.171673110000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Cl 0.33333333333333 0.66666666666667 0.77766263547158 35.453 3 Cl 0.66666666666667 0.33333333333333 0.22233736452842 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 14.469820582960780 0.000000000000000 0.000000000000000 b -7.234910291480388 12.531232213046987 0.000000000000000 c 0.000000000000000 0.000000000000000 18.515019330000001Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 49 Cl 0.08333333333333 0.16666666666667 0.25922087849053 35.453 > 49 50 Cl 0.33333333333333 0.16666666666667 0.25922087849053 35.453 > 49 51 Cl 0.58333333333333 0.16666666666667 0.25922087849053 35.453 > 49 52 Cl 0.83333333333333 0.16666666666667 0.25922087849053 35.453 > 49 53 Cl 0.08333333333333 0.41666666666667 0.25922087849053 35.453 > 49 54 Cl 0.33333333333333 0.41666666666667 0.25922087849053 35.453 > 49 55 Cl 0.58333333333333 0.41666666666667 0.25922087849053 35.453 > 49 56 Cl 0.83333333333333 0.41666666666667 0.25922087849053 35.453 > 49 57 Cl 0.08333333333333 0.66666666666667 0.25922087849053 35.453 > 49 58 Cl 0.33333333333333 0.66666666666667 0.25922087849053 35.453 > 49 59 Cl 0.58333333333333 0.66666666666667 0.25922087849053 35.453 > 49 60 Cl 0.83333333333333 0.66666666666667 0.25922087849053 35.453 > 49 61 Cl 0.08333333333333 0.91666666666667 0.25922087849053 35.453 > 49 62 Cl 0.33333333333333 0.91666666666667 0.25922087849053 35.453 > 49 63 Cl 0.58333333333333 0.91666666666667 0.25922087849053 35.453 > 49 64 Cl 0.83333333333333 0.91666666666667 0.25922087849053 35.453 > 49 65 Cl 0.08333333333333 0.16666666666667 0.59255421182386 35.453 > 49 66 Cl 0.33333333333333 0.16666666666667 0.59255421182386 35.453 > 49 67 Cl 0.58333333333333 0.16666666666667 0.59255421182386 35.453 > 49 68 Cl 0.83333333333333 0.16666666666667 0.59255421182386 35.453 > 49 69 Cl 0.08333333333333 0.41666666666667 0.59255421182386 35.453 > 49 70 Cl 0.33333333333333 0.41666666666667 0.59255421182386 35.453 > 49 71 Cl 0.58333333333333 0.41666666666667 0.59255421182386 35.453 > 49 72 Cl 0.83333333333333 0.41666666666667 0.59255421182386 35.453 > 49 73 Cl 0.08333333333333 0.66666666666667 0.59255421182386 35.453 > 49 74 Cl 0.33333333333333 0.66666666666667 0.59255421182386 35.453 > 49 75 Cl 0.58333333333333 0.66666666666667 0.59255421182386 35.453 > 49 76 Cl 0.83333333333333 0.66666666666667 0.59255421182386 35.453 > 49 77 Cl 0.08333333333333 0.91666666666667 0.59255421182386 35.453 > 49 78 Cl 0.33333333333333 0.91666666666667 0.59255421182386 35.453 > 49 79 Cl 0.58333333333333 0.91666666666667 0.59255421182386 35.453 > 49 80 Cl 0.83333333333333 0.91666666666667 0.59255421182386 35.453 > 49 81 Cl 0.08333333333333 0.16666666666667 0.92588754515719 35.453 > 49 82 Cl 0.33333333333333 0.16666666666667 0.92588754515719 35.453 > 49 83 Cl 0.58333333333333 0.16666666666667 0.92588754515719 35.453 > 49 84 Cl 0.83333333333333 0.16666666666667 0.92588754515719 35.453 > 49 85 Cl 0.08333333333333 0.41666666666667 0.92588754515719 35.453 > 49 86 Cl 0.33333333333333 0.41666666666667 0.92588754515719 35.453 > 49 87 Cl 0.58333333333333 0.41666666666667 0.92588754515719 35.453 > 49 88 Cl 0.83333333333333 0.41666666666667 0.92588754515719 35.453 > 49 89 Cl 0.08333333333333 0.66666666666667 0.92588754515719 35.453 > 49 90 Cl 0.33333333333333 0.66666666666667 0.92588754515719 35.453 > 49 91 Cl 0.58333333333333 0.66666666666667 0.92588754515719 35.453 > 49 92 Cl 0.83333333333333 0.66666666666667 0.92588754515719 35.453 > 49 93 Cl 0.08333333333333 0.91666666666667 0.92588754515719 35.453 > 49 94 Cl 0.33333333333333 0.91666666666667 0.92588754515719 35.453 > 49 95 Cl 0.58333333333333 0.91666666666667 0.92588754515719 35.453 > 49 96 Cl 0.83333333333333 0.91666666666667 0.92588754515719 35.453 > 49 97 Cl 0.16666666666667 0.08333333333333 0.07411245484281 35.453 > 97 98 Cl 0.41666666666667 0.08333333333333 0.07411245484281 35.453 > 97 99 Cl 0.66666666666667 0.08333333333333 0.07411245484281 35.453 > 97 100 Cl 0.91666666666667 0.08333333333333 0.07411245484281 35.453 > 97 101 Cl 0.16666666666667 0.33333333333333 0.07411245484281 35.453 > 97 102 Cl 0.41666666666667 0.33333333333333 0.07411245484281 35.453 > 97 103 Cl 0.66666666666667 0.33333333333333 0.07411245484281 35.453 > 97 104 Cl 0.91666666666667 0.33333333333333 0.07411245484281 35.453 > 97 105 Cl 0.16666666666667 0.58333333333333 0.07411245484281 35.453 > 97 106 Cl 0.41666666666667 0.58333333333333 0.07411245484281 35.453 > 97 107 Cl 0.66666666666667 0.58333333333333 0.07411245484281 35.453 > 97 108 Cl 0.91666666666667 0.58333333333333 0.07411245484281 35.453 > 97 109 Cl 0.16666666666667 0.83333333333333 0.07411245484281 35.453 > 97 110 Cl 0.41666666666667 0.83333333333333 0.07411245484281 35.453 > 97 111 Cl 0.66666666666667 0.83333333333333 0.07411245484281 35.453 > 97 112 Cl 0.91666666666667 0.83333333333333 0.07411245484281 35.453 > 97 113 Cl 0.16666666666667 0.08333333333333 0.40744578817614 35.453 > 97 114 Cl 0.41666666666667 0.08333333333333 0.40744578817614 35.453 > 97 115 Cl 0.66666666666667 0.08333333333333 0.40744578817614 35.453 > 97 116 Cl 0.91666666666667 0.08333333333333 0.40744578817614 35.453 > 97 117 Cl 0.16666666666667 0.33333333333333 0.40744578817614 35.453 > 97 118 Cl 0.41666666666667 0.33333333333333 0.40744578817614 35.453 > 97 119 Cl 0.66666666666667 0.33333333333333 0.40744578817614 35.453 > 97 120 Cl 0.91666666666667 0.33333333333333 0.40744578817614 35.453 > 97 121 Cl 0.16666666666667 0.58333333333333 0.40744578817614 35.453 > 97 122 Cl 0.41666666666667 0.58333333333333 0.40744578817614 35.453 > 97 123 Cl 0.66666666666667 0.58333333333333 0.40744578817614 35.453 > 97 124 Cl 0.91666666666667 0.58333333333333 0.40744578817614 35.453 > 97 125 Cl 0.16666666666667 0.83333333333333 0.40744578817614 35.453 > 97 126 Cl 0.41666666666667 0.83333333333333 0.40744578817614 35.453 > 97 127 Cl 0.66666666666667 0.83333333333333 0.40744578817614 35.453 > 97 128 Cl 0.91666666666667 0.83333333333333 0.40744578817614 35.453 > 97 129 Cl 0.16666666666667 0.08333333333333 0.74077912150947 35.453 > 97 130 Cl 0.41666666666667 0.08333333333333 0.74077912150947 35.453 > 97 131 Cl 0.66666666666667 0.08333333333333 0.74077912150947 35.453 > 97 132 Cl 0.91666666666667 0.08333333333333 0.74077912150947 35.453 > 97 133 Cl 0.16666666666667 0.33333333333333 0.74077912150947 35.453 > 97 134 Cl 0.41666666666667 0.33333333333333 0.74077912150947 35.453 > 97 135 Cl 0.66666666666667 0.33333333333333 0.74077912150947 35.453 > 97 136 Cl 0.91666666666667 0.33333333333333 0.74077912150947 35.453 > 97 137 Cl 0.16666666666667 0.58333333333333 0.74077912150947 35.453 > 97 138 Cl 0.41666666666667 0.58333333333333 0.74077912150947 35.453 > 97 139 Cl 0.66666666666667 0.58333333333333 0.74077912150947 35.453 > 97 140 Cl 0.91666666666667 0.58333333333333 0.74077912150947 35.453 > 97 141 Cl 0.16666666666667 0.83333333333333 0.74077912150947 35.453 > 97 142 Cl 0.41666666666667 0.83333333333333 0.74077912150947 35.453 > 97 143 Cl 0.66666666666667 0.83333333333333 0.74077912150947 35.453 > 97 144 Cl 0.91666666666667 0.83333333333333 0.74077912150947 35.453 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9244210 -0.0000000 0.0000000 -0.0000000 2.9244210 0.0000000 0.0000000 0.0000000 2.5505519-------------------------- Born effective charges -------------------------- 1 Mg 2.2671129 -0.0000000 0.0000000 0.0000000 2.2671129 0.0000000 0.0000000 0.0000000 1.3952982 2 Cl -1.1335564 0.0000000 0.0000000 0.0000000 -1.1335564 0.0000000 0.0000000 0.0000000 -0.6976491 3 Cl -1.1335564 0.0000000 0.0000000 0.0000000 -1.1335564 0.0000000 0.0000000 0.0000000 -0.6976491----------------------------------------------------------------------------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[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz)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 2026-01-08 18:51:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:51:44]-------------------------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 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.617455145740195 0.000000000000000 0.000000000000000 b -1.808727572870097 3.132808053261747 0.000000000000000 c 0.000000000000000 0.000000000000000 6.171673110000000Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Cl 0.33333333333333 0.66666666666667 0.77766263547158 35.453 3 Cl 0.66666666666667 0.33333333333333 0.22233736452842 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 14.469820582960780 0.000000000000000 0.000000000000000 b -7.234910291480388 12.531232213046987 0.000000000000000 c 0.000000000000000 0.000000000000000 18.515019330000001Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.00000000000000 0.00000000000000 0.33333333333333 24.305 > 1 18 Mg 0.25000000000000 0.00000000000000 0.33333333333333 24.305 > 1 19 Mg 0.50000000000000 0.00000000000000 0.33333333333333 24.305 > 1 20 Mg 0.75000000000000 0.00000000000000 0.33333333333333 24.305 > 1 21 Mg 0.00000000000000 0.25000000000000 0.33333333333333 24.305 > 1 22 Mg 0.25000000000000 0.25000000000000 0.33333333333333 24.305 > 1 23 Mg 0.50000000000000 0.25000000000000 0.33333333333333 24.305 > 1 24 Mg 0.75000000000000 0.25000000000000 0.33333333333333 24.305 > 1 25 Mg 0.00000000000000 0.50000000000000 0.33333333333333 24.305 > 1 26 Mg 0.25000000000000 0.50000000000000 0.33333333333333 24.305 > 1 27 Mg 0.50000000000000 0.50000000000000 0.33333333333333 24.305 > 1 28 Mg 0.75000000000000 0.50000000000000 0.33333333333333 24.305 > 1 29 Mg 0.00000000000000 0.75000000000000 0.33333333333333 24.305 > 1 30 Mg 0.25000000000000 0.75000000000000 0.33333333333333 24.305 > 1 31 Mg 0.50000000000000 0.75000000000000 0.33333333333333 24.305 > 1 32 Mg 0.75000000000000 0.75000000000000 0.33333333333333 24.305 > 1 33 Mg 0.00000000000000 0.00000000000000 0.66666666666667 24.305 > 1 34 Mg 0.25000000000000 0.00000000000000 0.66666666666667 24.305 > 1 35 Mg 0.50000000000000 0.00000000000000 0.66666666666667 24.305 > 1 36 Mg 0.75000000000000 0.00000000000000 0.66666666666667 24.305 > 1 37 Mg 0.00000000000000 0.25000000000000 0.66666666666667 24.305 > 1 38 Mg 0.25000000000000 0.25000000000000 0.66666666666667 24.305 > 1 39 Mg 0.50000000000000 0.25000000000000 0.66666666666667 24.305 > 1 40 Mg 0.75000000000000 0.25000000000000 0.66666666666667 24.305 > 1 41 Mg 0.00000000000000 0.50000000000000 0.66666666666667 24.305 > 1 42 Mg 0.25000000000000 0.50000000000000 0.66666666666667 24.305 > 1 43 Mg 0.50000000000000 0.50000000000000 0.66666666666667 24.305 > 1 44 Mg 0.75000000000000 0.50000000000000 0.66666666666667 24.305 > 1 45 Mg 0.00000000000000 0.75000000000000 0.66666666666667 24.305 > 1 46 Mg 0.25000000000000 0.75000000000000 0.66666666666667 24.305 > 1 47 Mg 0.50000000000000 0.75000000000000 0.66666666666667 24.305 > 1 48 Mg 0.75000000000000 0.75000000000000 0.66666666666667 24.305 > 1 49 Cl 0.08333333333333 0.16666666666667 0.25922087849053 35.453 > 49 50 Cl 0.33333333333333 0.16666666666667 0.25922087849053 35.453 > 49 51 Cl 0.58333333333333 0.16666666666667 0.25922087849053 35.453 > 49 52 Cl 0.83333333333333 0.16666666666667 0.25922087849053 35.453 > 49 53 Cl 0.08333333333333 0.41666666666667 0.25922087849053 35.453 > 49 54 Cl 0.33333333333333 0.41666666666667 0.25922087849053 35.453 > 49 55 Cl 0.58333333333333 0.41666666666667 0.25922087849053 35.453 > 49 56 Cl 0.83333333333333 0.41666666666667 0.25922087849053 35.453 > 49 57 Cl 0.08333333333333 0.66666666666667 0.25922087849053 35.453 > 49 58 Cl 0.33333333333333 0.66666666666667 0.25922087849053 35.453 > 49 59 Cl 0.58333333333333 0.66666666666667 0.25922087849053 35.453 > 49 60 Cl 0.83333333333333 0.66666666666667 0.25922087849053 35.453 > 49 61 Cl 0.08333333333333 0.91666666666667 0.25922087849053 35.453 > 49 62 Cl 0.33333333333333 0.91666666666667 0.25922087849053 35.453 > 49 63 Cl 0.58333333333333 0.91666666666667 0.25922087849053 35.453 > 49 64 Cl 0.83333333333333 0.91666666666667 0.25922087849053 35.453 > 49 65 Cl 0.08333333333333 0.16666666666667 0.59255421182386 35.453 > 49 66 Cl 0.33333333333333 0.16666666666667 0.59255421182386 35.453 > 49 67 Cl 0.58333333333333 0.16666666666667 0.59255421182386 35.453 > 49 68 Cl 0.83333333333333 0.16666666666667 0.59255421182386 35.453 > 49 69 Cl 0.08333333333333 0.41666666666667 0.59255421182386 35.453 > 49 70 Cl 0.33333333333333 0.41666666666667 0.59255421182386 35.453 > 49 71 Cl 0.58333333333333 0.41666666666667 0.59255421182386 35.453 > 49 72 Cl 0.83333333333333 0.41666666666667 0.59255421182386 35.453 > 49 73 Cl 0.08333333333333 0.66666666666667 0.59255421182386 35.453 > 49 74 Cl 0.33333333333333 0.66666666666667 0.59255421182386 35.453 > 49 75 Cl 0.58333333333333 0.66666666666667 0.59255421182386 35.453 > 49 76 Cl 0.83333333333333 0.66666666666667 0.59255421182386 35.453 > 49 77 Cl 0.08333333333333 0.91666666666667 0.59255421182386 35.453 > 49 78 Cl 0.33333333333333 0.91666666666667 0.59255421182386 35.453 > 49 79 Cl 0.58333333333333 0.91666666666667 0.59255421182386 35.453 > 49 80 Cl 0.83333333333333 0.91666666666667 0.59255421182386 35.453 > 49 81 Cl 0.08333333333333 0.16666666666667 0.92588754515719 35.453 > 49 82 Cl 0.33333333333333 0.16666666666667 0.92588754515719 35.453 > 49 83 Cl 0.58333333333333 0.16666666666667 0.92588754515719 35.453 > 49 84 Cl 0.83333333333333 0.16666666666667 0.92588754515719 35.453 > 49 85 Cl 0.08333333333333 0.41666666666667 0.92588754515719 35.453 > 49 86 Cl 0.33333333333333 0.41666666666667 0.92588754515719 35.453 > 49 87 Cl 0.58333333333333 0.41666666666667 0.92588754515719 35.453 > 49 88 Cl 0.83333333333333 0.41666666666667 0.92588754515719 35.453 > 49 89 Cl 0.08333333333333 0.66666666666667 0.92588754515719 35.453 > 49 90 Cl 0.33333333333333 0.66666666666667 0.92588754515719 35.453 > 49 91 Cl 0.58333333333333 0.66666666666667 0.92588754515719 35.453 > 49 92 Cl 0.83333333333333 0.66666666666667 0.92588754515719 35.453 > 49 93 Cl 0.08333333333333 0.91666666666667 0.92588754515719 35.453 > 49 94 Cl 0.33333333333333 0.91666666666667 0.92588754515719 35.453 > 49 95 Cl 0.58333333333333 0.91666666666667 0.92588754515719 35.453 > 49 96 Cl 0.83333333333333 0.91666666666667 0.92588754515719 35.453 > 49 97 Cl 0.16666666666667 0.08333333333333 0.07411245484281 35.453 > 97 98 Cl 0.41666666666667 0.08333333333333 0.07411245484281 35.453 > 97 99 Cl 0.66666666666667 0.08333333333333 0.07411245484281 35.453 > 97 100 Cl 0.91666666666667 0.08333333333333 0.07411245484281 35.453 > 97 101 Cl 0.16666666666667 0.33333333333333 0.07411245484281 35.453 > 97 102 Cl 0.41666666666667 0.33333333333333 0.07411245484281 35.453 > 97 103 Cl 0.66666666666667 0.33333333333333 0.07411245484281 35.453 > 97 104 Cl 0.91666666666667 0.33333333333333 0.07411245484281 35.453 > 97 105 Cl 0.16666666666667 0.58333333333333 0.07411245484281 35.453 > 97 106 Cl 0.41666666666667 0.58333333333333 0.07411245484281 35.453 > 97 107 Cl 0.66666666666667 0.58333333333333 0.07411245484281 35.453 > 97 108 Cl 0.91666666666667 0.58333333333333 0.07411245484281 35.453 > 97 109 Cl 0.16666666666667 0.83333333333333 0.07411245484281 35.453 > 97 110 Cl 0.41666666666667 0.83333333333333 0.07411245484281 35.453 > 97 111 Cl 0.66666666666667 0.83333333333333 0.07411245484281 35.453 > 97 112 Cl 0.91666666666667 0.83333333333333 0.07411245484281 35.453 > 97 113 Cl 0.16666666666667 0.08333333333333 0.40744578817614 35.453 > 97 114 Cl 0.41666666666667 0.08333333333333 0.40744578817614 35.453 > 97 115 Cl 0.66666666666667 0.08333333333333 0.40744578817614 35.453 > 97 116 Cl 0.91666666666667 0.08333333333333 0.40744578817614 35.453 > 97 117 Cl 0.16666666666667 0.33333333333333 0.40744578817614 35.453 > 97 118 Cl 0.41666666666667 0.33333333333333 0.40744578817614 35.453 > 97 119 Cl 0.66666666666667 0.33333333333333 0.40744578817614 35.453 > 97 120 Cl 0.91666666666667 0.33333333333333 0.40744578817614 35.453 > 97 121 Cl 0.16666666666667 0.58333333333333 0.40744578817614 35.453 > 97 122 Cl 0.41666666666667 0.58333333333333 0.40744578817614 35.453 > 97 123 Cl 0.66666666666667 0.58333333333333 0.40744578817614 35.453 > 97 124 Cl 0.91666666666667 0.58333333333333 0.40744578817614 35.453 > 97 125 Cl 0.16666666666667 0.83333333333333 0.40744578817614 35.453 > 97 126 Cl 0.41666666666667 0.83333333333333 0.40744578817614 35.453 > 97 127 Cl 0.66666666666667 0.83333333333333 0.40744578817614 35.453 > 97 128 Cl 0.91666666666667 0.83333333333333 0.40744578817614 35.453 > 97 129 Cl 0.16666666666667 0.08333333333333 0.74077912150947 35.453 > 97 130 Cl 0.41666666666667 0.08333333333333 0.74077912150947 35.453 > 97 131 Cl 0.66666666666667 0.08333333333333 0.74077912150947 35.453 > 97 132 Cl 0.91666666666667 0.08333333333333 0.74077912150947 35.453 > 97 133 Cl 0.16666666666667 0.33333333333333 0.74077912150947 35.453 > 97 134 Cl 0.41666666666667 0.33333333333333 0.74077912150947 35.453 > 97 135 Cl 0.66666666666667 0.33333333333333 0.74077912150947 35.453 > 97 136 Cl 0.91666666666667 0.33333333333333 0.74077912150947 35.453 > 97 137 Cl 0.16666666666667 0.58333333333333 0.74077912150947 35.453 > 97 138 Cl 0.41666666666667 0.58333333333333 0.74077912150947 35.453 > 97 139 Cl 0.66666666666667 0.58333333333333 0.74077912150947 35.453 > 97 140 Cl 0.91666666666667 0.58333333333333 0.74077912150947 35.453 > 97 141 Cl 0.16666666666667 0.83333333333333 0.74077912150947 35.453 > 97 142 Cl 0.41666666666667 0.83333333333333 0.74077912150947 35.453 > 97 143 Cl 0.66666666666667 0.83333333333333 0.74077912150947 35.453 > 97 144 Cl 0.91666666666667 0.83333333333333 0.74077912150947 35.453 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.9244210 -0.0000000 0.0000000 -0.0000000 2.9244210 0.0000000 0.0000000 0.0000000 2.5505519-------------------------- Born effective charges -------------------------- 1 Mg 2.2671129 -0.0000000 0.0000000 0.0000000 2.2671129 0.0000000 0.0000000 0.0000000 1.3952982 2 Cl -1.1335564 0.0000000 0.0000000 0.0000000 -1.1335564 0.0000000 0.0000000 0.0000000 -0.6976491 3 Cl -1.1335564 0.0000000 0.0000000 0.0000000 -1.1335564 0.0000000 0.0000000 0.0000000 -0.6976491----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz)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 ... [ 16 16 8 ]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: 1.01, Number of G-points: 301, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/213) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 213Calculating 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 4.655 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 10.643 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/213) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.190 ( 11.640 6.721 0.288) 13.444 0.650 ( 27.942 16.132 0.213) 32.266 1.068 ( 45.704 26.387 -0.138) 52.775 4.664 ( 0.746 0.431 0.084) 0.865 4.787 ( 11.000 6.351 1.265) 12.764 6.924 ( -1.272 -0.734 -0.000) 1.469 7.536 ( 0.362 0.209 0.624) 0.751 10.488 ( -13.474 -7.779 19.517) 24.960 10.857 ( -0.729 -0.421 -20.008) 20.026======================= Grid point 2 (3/213) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 18.344 10.591 0.357) 21.185 1.281 ( 26.768 15.454 0.161) 30.909 2.091 ( 42.826 24.726 -0.153) 49.452 4.683 ( 0.735 0.424 0.261) 0.888 5.126 ( 17.517 10.113 1.840) 20.310 6.883 ( -2.218 -1.281 0.004) 2.562 7.550 ( 0.872 0.503 0.788) 1.279 10.037 ( -25.011 -14.440 15.396) 32.728 10.838 ( -0.960 -0.555 -16.685) 16.722======================= Grid point 3 (4/213) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( 22.011 12.708 -0.218) 25.417 1.878 ( 24.894 14.373 -0.072) 28.746 3.027 ( 38.111 22.004 -0.067) 44.007 4.690 ( -0.287 -0.166 0.462) 0.569 5.553 ( 18.749 10.825 1.775) 21.722 6.827 ( -2.476 -1.430 0.047) 2.860 7.577 ( 1.474 0.851 0.415) 1.752 9.372 ( -31.775 -18.345 9.414) 37.879 10.811 ( -1.411 -0.814 -11.983) 12.093======================= Grid point 4 (5/213) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( 23.463 13.547 -1.193) 27.119 2.424 ( 22.408 12.937 -0.516) 25.879 3.833 ( 31.514 18.195 0.154) 36.389 4.665 ( -1.979 -1.143 0.506) 2.340 5.954 ( 15.214 8.784 1.541) 17.635 6.777 ( -1.761 -1.017 0.204) 2.044 7.616 ( 1.894 1.093 -0.159) 2.193 8.623 ( -32.086 -18.525 4.644) 37.339 10.773 ( -1.881 -1.086 -8.868) 9.130======================= Grid point 5 (6/213) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.079 ( 23.249 13.423 -2.193) 26.935 2.906 ( 19.361 11.178 -1.010) 22.379 4.465 ( 23.130 13.354 0.435) 26.711 4.599 ( -3.764 -2.173 0.350) 4.360 6.208 ( 5.494 3.172 1.464) 6.511 6.752 ( -0.258 -0.149 0.621) 0.689 7.661 ( 1.884 1.088 -0.526) 2.238 7.964 ( -23.282 -13.442 1.004) 26.902 10.726 ( -2.149 -1.241 -6.752) 7.193======================= Grid point 6 (7/213) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.592 ( 20.728 11.967 -2.693) 24.085 3.311 ( 15.658 9.040 -1.264) 18.124 4.495 ( -5.144 -2.970 0.190) 5.943 4.894 ( 14.330 8.273 0.700) 16.561 6.146 ( -10.687 -6.170 1.135) 12.393 6.779 ( 2.732 1.577 1.064) 3.329 7.617 ( -6.948 -4.011 -0.922) 8.076 7.700 ( 1.443 0.833 -0.543) 1.752 10.677 ( -1.986 -1.146 -4.866) 5.379======================= Grid point 7 (8/213) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.999 ( 13.626 7.867 -2.049) 15.867 3.616 ( 10.383 5.994 -1.002) 12.031 4.372 ( -5.082 -2.934 0.176) 5.871 5.144 ( 7.896 4.559 0.852) 9.158 5.825 ( -14.159 -8.175 0.281) 16.351 6.855 ( 3.086 1.782 0.811) 3.655 7.563 ( 0.277 0.160 -0.805) 0.866 7.725 ( 0.758 0.438 -0.317) 0.931 10.639 ( -1.229 -0.710 -2.643) 3.000======================= Grid point 8 (9/213) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 298Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( 0.000 0.000 -0.000) 0.000 3.748 ( -0.000 -0.000 0.000) 0.000 4.300 ( 0.000 0.000 -0.000) 0.000 5.252 ( -0.000 -0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 -0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 7.734 ( 0.000 0.000 -0.000) 0.000 10.624 ( 0.000 0.000 -0.000) 0.000======================= Grid point 18 (10/213) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.420 ( 9.352 16.198 0.000) 18.704 1.136 ( 16.578 28.714 0.000) 33.157 1.811 ( 24.741 42.852 0.000) 49.481 4.719 ( 1.816 3.146 0.000) 3.633 4.982 ( 8.110 14.047 0.000) 16.220 6.896 ( -1.168 -2.023 0.000) 2.336 7.542 ( 0.288 0.498 0.000) 0.576 10.214 ( -11.600 -20.092 0.000) 23.201 10.818 ( -1.526 -2.643 0.000) 3.052======================= Grid point 19 (11/213) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.814 ( 16.514 16.784 0.031) 23.546 1.722 ( 18.298 26.918 0.029) 32.548 2.678 ( 30.933 32.267 -0.067) 44.699 4.764 ( -2.235 6.651 0.105) 7.018 5.326 ( 16.531 9.871 1.103) 19.285 6.847 ( -1.886 -2.220 0.013) 2.913 7.558 ( 1.059 0.417 0.315) 1.181 9.696 ( -24.300 -19.835 6.929) 32.123 10.768 ( 0.566 -5.691 -8.037) 9.864======================= Grid point 20 (12/213) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( 20.268 16.442 -0.587) 26.105 2.289 ( 16.598 25.798 -0.213) 30.677 3.493 ( 30.360 23.694 0.030) 38.512 4.771 ( -5.391 7.748 0.326) 9.445 5.708 ( 18.560 4.174 1.240) 19.063 6.793 ( -1.785 -1.895 0.090) 2.605 7.587 ( 1.824 0.260 0.047) 1.843 9.024 ( -31.236 -16.112 5.391) 35.558 10.721 ( 1.641 -7.811 -8.021) 11.315======================= Grid point 21 (13/213) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.828 ( 21.809 15.475 -1.525) 26.785 2.804 ( 13.798 24.409 -0.629) 28.046 4.180 ( 25.735 15.989 0.250) 30.299 4.731 ( -7.930 7.464 0.345) 10.896 6.013 ( 15.015 -3.262 1.147) 15.408 6.755 ( -0.765 -1.082 0.340) 1.369 7.619 ( 1.855 -0.936 -0.311) 2.101 8.356 ( -30.308 -7.432 2.442) 31.301 10.668 ( 2.119 -9.162 -6.745) 11.573======================= Grid point 22 (14/213) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.351 ( 21.340 13.723 -2.313) 25.476 3.248 ( 10.411 22.554 -0.982) 24.861 4.618 ( -2.569 4.761 0.120) 5.411 4.718 ( 11.384 10.661 0.571) 15.607 6.115 ( 3.941 -11.409 1.050) 12.116 6.750 ( 1.095 -0.160 0.808) 1.370 7.606 ( -0.789 -4.898 -0.578) 4.994 7.920 ( -17.492 6.634 0.119) 18.708 10.613 ( 2.589 -9.926 -5.315) 11.553======================= Grid point 23 (15/213) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.815 ( 17.535 10.368 -2.351) 20.507 3.607 ( 6.181 20.094 -1.001) 21.047 4.513 ( -9.977 4.269 0.028) 10.852 5.021 ( 10.992 4.288 0.826) 11.828 5.932 ( -8.620 -12.872 0.555) 15.502 6.794 ( 3.864 -0.334 0.937) 3.990 7.546 ( 0.123 -2.635 -0.900) 2.787 7.827 ( -6.549 9.776 -0.273) 11.770 10.564 ( 3.407 -10.099 -3.553) 11.235======================= Grid point 24 (16/213) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.117 ( 7.569 3.948 -1.077) 8.604 3.841 ( -1.106 15.975 -0.482) 16.020 4.395 ( -7.620 4.895 0.054) 9.057 5.186 ( 6.067 -0.936 0.643) 6.172 5.676 ( -7.202 -5.125 -0.056) 8.840 6.849 ( 3.304 -2.225 0.411) 4.005 7.547 ( 1.694 -1.928 -0.403) 2.598 7.825 ( -4.976 8.800 -0.100) 10.110 10.534 ( 4.667 -9.691 -1.272) 10.831======================= Grid point 35 (17/213) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( 12.523 21.691 0.000) 25.047 2.293 ( 16.848 29.182 0.000) 33.696 3.331 ( 18.702 32.392 0.000) 37.403 4.899 ( 3.354 5.810 0.000) 6.709 5.524 ( 5.739 9.939 0.000) 11.477 6.799 ( -1.410 -2.441 0.000) 2.819 7.571 ( 0.522 0.903 0.000) 1.043 9.245 ( -14.429 -24.991 0.000) 28.857 10.644 ( -3.629 -6.286 0.000) 7.258======================= Grid point 36 (18/213) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.664 ( 16.634 19.640 -0.543) 25.743 2.858 ( 13.824 30.098 -0.180) 33.121 3.946 ( 20.810 21.291 0.072) 29.772 4.969 ( -5.432 11.214 0.104) 12.461 5.713 ( 11.931 -3.463 0.461) 12.432 6.757 ( -0.996 -1.648 0.106) 1.929 7.590 ( 0.836 -0.128 -0.088) 0.850 8.735 ( -21.271 -12.787 1.757) 24.881 10.526 ( 0.051 -10.995 -3.336) 11.490======================= Grid point 37 (19/213) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( 18.473 17.153 -1.334) 25.244 3.359 ( 9.110 30.346 -0.446) 31.687 4.453 ( 18.399 11.102 0.244) 21.490 4.940 ( -11.158 12.752 0.079) 16.945 5.842 ( 11.531 -12.777 0.554) 17.220 6.736 ( 0.037 -0.801 0.397) 0.895 7.578 ( -0.713 -3.161 -0.300) 3.254 8.314 ( -19.714 2.222 1.012) 19.865 10.426 ( 3.096 -14.572 -4.017) 15.429======================= Grid point 38 (20/213) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.626 ( 17.588 13.885 -1.844) 22.484 3.773 ( 4.261 29.104 -0.576) 29.420 4.731 ( -1.183 5.506 -0.028) 5.632 4.911 ( 1.088 8.481 0.440) 8.562 5.839 ( 3.599 -13.848 0.494) 14.317 6.740 ( 1.403 -0.959 0.722) 1.846 7.515 ( -0.908 -4.569 -0.665) 4.706 8.113 ( -12.560 11.533 0.258) 17.054 10.344 ( 5.465 -16.604 -3.433) 17.814======================= Grid point 39 (21/213) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.006 ( 11.955 8.703 -1.484) 14.861 4.080 ( -1.121 26.272 -0.400) 26.299 4.632 ( -11.946 6.772 -0.261) 13.734 5.056 ( 7.116 -0.974 0.825) 7.230 5.722 ( -3.687 -6.354 0.088) 7.347 6.762 ( 3.077 -2.868 0.596) 4.249 7.482 ( 2.015 -4.184 -0.615) 4.685 8.060 ( -8.883 13.057 0.072) 15.792 10.287 ( 7.592 -17.193 -1.996) 18.900======================= Grid point 40 (22/213) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.162 ( -0.458 0.794 0.000) 0.916 4.219 ( -12.009 20.801 -0.000) 24.019 4.541 ( -5.182 8.975 0.000) 10.364 5.112 ( 3.105 -5.378 -0.000) 6.210 5.648 ( -1.001 1.734 0.000) 2.003 6.777 ( 2.718 -4.707 0.000) 5.435 7.482 ( 2.630 -4.556 -0.000) 5.261 8.050 ( -7.641 13.235 0.000) 15.282 10.266 ( 9.587 -16.604 0.000) 19.173======================= Grid point 53 (23/213) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.077 ( 12.405 21.486 0.000) 24.810 3.453 ( 16.617 28.781 0.000) 33.233 4.330 ( 9.835 17.035 0.000) 19.671 5.178 ( 4.763 8.250 0.000) 9.526 5.600 ( -3.685 -6.382 0.000) 7.369 6.732 ( -0.472 -0.817 0.000) 0.943 7.568 ( -1.379 -2.388 0.000) 2.758 8.521 ( -4.851 -8.403 0.000) 9.702 10.305 ( -6.187 -10.716 0.000) 12.374======================= Grid point 54 (24/213) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( 14.115 18.001 -0.699) 22.886 3.980 ( 9.120 31.092 -0.173) 32.403 4.623 ( 10.724 6.096 0.186) 12.337 5.199 ( -14.475 11.238 -0.261) 18.327 5.563 ( 11.720 -12.857 0.378) 17.401 6.721 ( -0.036 -0.867 0.263) 0.907 7.493 ( -2.375 -5.341 -0.244) 5.851 8.402 ( -7.637 5.690 0.394) 9.531 10.111 ( -0.381 -16.303 -1.610) 16.387======================= Grid point 55 (25/213) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.901 ( 12.389 13.369 -1.032) 18.256 4.367 ( 0.685 28.900 -0.145) 28.909 4.820 ( 4.856 4.095 0.131) 6.353 5.014 ( -9.699 0.207 -0.039) 9.701 5.656 ( 5.964 -2.483 0.270) 6.466 6.705 ( 0.184 -2.780 0.446) 2.822 7.409 ( -0.000 -6.241 -0.485) 6.259 8.354 ( -8.778 12.262 0.345) 15.084 9.973 ( 5.365 -19.987 -1.703) 20.765======================= Grid point 56 (26/213) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.160 ( 4.668 6.644 -0.536) 8.137 4.590 ( -2.846 21.164 0.252) 21.356 4.755 ( -12.403 5.614 -0.561) 13.626 5.015 ( 3.933 -0.001 0.433) 3.957 5.702 ( -0.964 3.349 0.020) 3.485 6.680 ( 2.027 -5.199 0.226) 5.585 7.373 ( 3.081 -6.677 -0.254) 7.358 8.335 ( -8.850 14.384 0.141) 16.889 9.901 ( 9.940 -20.858 -0.706) 23.117======================= Grid point 70 (27/213) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.858 ( 9.637 16.692 0.000) 19.275 4.567 ( 15.213 26.350 0.000) 30.426 4.709 ( 2.024 3.506 0.000) 4.049 5.176 ( -6.712 -11.626 0.000) 13.424 5.547 ( 5.409 9.369 0.000) 10.818 6.692 ( -1.346 -2.331 0.000) 2.692 7.375 ( -3.514 -6.086 0.000) 7.028 8.515 ( 3.009 5.212 0.000) 6.018 9.801 ( -8.168 -14.147 0.000) 16.335======================= Grid point 71 (28/213) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.145 ( 6.737 10.661 -0.298) 12.614 4.733 ( -0.993 4.489 0.103) 4.599 4.916 ( -3.459 -5.908 0.043) 6.846 5.078 ( 3.679 22.659 -0.125) 22.956 5.718 ( 4.077 5.821 0.080) 7.108 6.624 ( -1.688 -5.296 0.142) 5.560 7.271 ( -0.309 -7.145 -0.170) 7.154 8.599 ( -3.677 12.354 0.206) 12.891 9.571 ( 1.686 -19.602 -0.512) 19.681======================= Grid point 72 (29/213) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.264 ( -2.107 3.650 0.000) 4.214 4.760 ( -0.677 1.172 0.000) 1.353 4.811 ( 0.447 -0.775 -0.000) 0.895 5.262 ( -11.451 19.833 -0.000) 22.902 5.784 ( -1.601 2.772 0.000) 3.201 6.570 ( 2.903 -5.029 0.000) 5.807 7.232 ( 3.854 -6.675 -0.000) 7.707 8.630 ( -8.581 14.862 0.000) 17.161 9.486 ( 11.406 -19.756 -0.000) 22.812======================= Grid point 88 (30/213) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.301 ( 2.494 4.319 0.000) 4.987 4.760 ( 0.326 0.565 0.000) 0.652 4.803 ( -2.247 -3.893 0.000) 4.495 5.522 ( 9.967 17.263 0.000) 19.933 5.782 ( -0.714 -1.236 0.000) 1.427 6.515 ( -2.420 -4.191 0.000) 4.839 7.154 ( -2.061 -3.570 0.000) 4.122 8.846 ( 6.790 11.761 0.000) 13.580 9.217 ( -8.507 -14.734 0.000) 17.014======================= Grid point 271 (31/213) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.152 ( 0.000 -0.000 7.137) 7.137 0.152 ( -0.000 -0.000 7.137) 7.137 0.315 ( 0.000 -0.000 14.776) 14.776 4.651 ( 0.000 -0.000 -0.340) 0.340 4.651 ( 0.000 0.000 -0.340) 0.340 6.931 ( 0.000 -0.000 -0.771) 0.771 7.533 ( 0.000 -0.000 0.111) 0.111 7.533 ( 0.000 0.000 0.111) 0.111 11.830 ( 0.000 0.000 0.059) 0.059======================= Grid point 272 (32/213) =======================q-point: ( 0.06 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.361 ( 6.089 3.516 12.058) 13.958 0.671 ( 27.214 15.712 1.771) 31.474 1.079 ( 45.099 26.038 1.246) 52.090 4.662 ( 0.812 0.469 -0.323) 0.991 4.810 ( 12.250 7.073 0.397) 14.151 6.916 ( -1.271 -0.734 -0.778) 1.661 7.549 ( 0.737 0.425 0.577) 1.028 9.001 ( 61.361 35.427 -64.592) 95.877 11.403 ( -29.468 -17.013 13.158) 36.482======================= Grid point 273 (33/213) =======================q-point: ( 0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( 15.562 8.984 6.414) 19.079 1.293 ( 26.484 15.291 0.964) 30.596 2.094 ( 42.617 24.605 0.531) 49.212 4.684 ( 0.904 0.522 -0.250) 1.073 5.166 ( 17.775 10.262 1.548) 20.583 6.875 ( -2.182 -1.260 -0.760) 2.632 7.566 ( 0.770 0.444 0.727) 1.148 9.829 ( 14.729 8.504 -32.048) 36.281 10.696 ( -28.255 -16.313 4.438) 32.926======================= Grid point 274 (34/213) =======================q-point: ( 0.19 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( 20.185 11.654 2.648) 23.458 1.883 ( 24.521 14.157 0.521) 28.320 3.027 ( 38.056 21.972 0.139) 43.943 4.695 ( -0.084 -0.048 -0.024) 0.099 5.591 ( 18.467 10.662 1.600) 21.384 6.821 ( -2.331 -1.346 -0.625) 2.763 7.586 ( 0.992 0.573 0.419) 1.219 9.570 ( -32.141 -18.557 9.798) 38.385 10.428 ( 2.594 1.497 -23.998) 24.184======================= Grid point 275 (35/213) =======================q-point: ( 0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.527 ( 21.991 12.696 0.147) 25.393 2.418 ( 21.912 12.651 0.010) 25.302 3.832 ( 31.558 18.220 -0.123) 36.440 4.673 ( -1.890 -1.091 0.268) 2.198 5.985 ( 14.976 8.646 1.245) 17.337 6.776 ( -1.398 -0.807 -0.249) 1.633 7.613 ( 1.410 0.814 -0.122) 1.632 8.749 ( -35.947 -20.754 7.433) 42.168 10.506 ( 2.683 1.549 -16.294) 16.586======================= Grid point 276 (36/213) =======================q-point: ( 0.31 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.040 ( 22.283 12.865 -1.523) 25.776 2.889 ( 18.929 10.929 -0.541) 21.864 4.466 ( 23.229 13.412 -0.279) 26.824 4.607 ( -3.798 -2.193 0.467) 4.410 6.237 ( 5.562 3.211 1.199) 6.533 6.763 ( 0.375 0.217 0.444) 0.620 7.649 ( 1.693 0.978 -0.511) 2.021 8.007 ( -26.455 -15.274 3.123) 30.707 10.544 ( 0.833 0.481 -10.297) 10.342======================= Grid point 277 (37/213) =======================q-point: ( 0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.539 ( 20.668 11.933 -2.200) 23.967 3.288 ( 15.550 8.978 -0.910) 17.979 4.503 ( -5.151 -2.974 0.556) 5.974 4.899 ( 14.544 8.397 -0.230) 16.795 6.174 ( -11.124 -6.422 1.403) 12.921 6.801 ( 2.883 1.664 1.012) 3.479 7.608 ( -8.049 -4.647 0.121) 9.295 7.688 ( 1.553 0.897 -0.561) 1.879 10.555 ( 0.336 0.194 -6.594) 6.606======================= Grid point 278 (38/213) =======================q-point: ( 0.44 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.960 ( 14.816 8.554 -1.650) 17.187 3.596 ( 10.804 6.238 -0.867) 12.506 4.380 ( -5.056 -2.919 0.625) 5.871 5.155 ( 8.046 4.645 0.112) 9.291 5.835 ( -15.090 -8.712 0.612) 17.435 6.872 ( 2.592 1.496 0.840) 3.108 7.550 ( 0.663 0.383 -0.465) 0.896 7.718 ( 1.009 0.583 -0.366) 1.222 10.569 ( 1.030 0.595 -3.927) 4.104======================= Grid point 279 (39/213) =======================q-point: (-0.50 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( 1.926 1.112 -0.077) 2.226 3.746 ( 1.010 0.583 -0.250) 1.193 4.306 ( -0.265 -0.153 0.553) 0.632 5.252 ( -1.275 -0.736 -0.048) 1.473 5.625 ( 0.254 0.147 -0.126) 0.319 6.896 ( -0.731 -0.422 0.234) 0.876 7.573 ( 0.703 0.406 0.009) 0.812 7.733 ( 0.261 0.150 -0.115) 0.322 10.606 ( 2.168 1.252 -1.739) 3.048======================= Grid point 281 (40/213) =======================q-point: (-0.44 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.035 ( -12.590 -7.269 1.279) 14.594 3.633 ( -9.844 -5.683 0.543) 11.379 4.374 ( 5.050 2.916 0.382) 5.844 5.124 ( -8.161 -4.711 -1.023) 9.478 5.824 ( 13.764 7.947 0.123) 15.894 6.842 ( -3.546 -2.047 -0.315) 4.107 7.579 ( 0.345 0.199 0.698) 0.804 7.729 ( -0.546 -0.315 0.085) 0.636 10.666 ( 2.892 1.670 -0.168) 3.344======================= Grid point 282 (41/213) =======================q-point: (-0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.638 ( -20.724 -11.965 1.648) 23.987 3.334 ( -15.605 -9.010 0.880) 18.041 4.496 ( 5.015 2.895 0.282) 5.798 4.875 ( -14.150 -8.169 -1.131) 16.378 6.132 ( 10.087 5.824 -0.233) 11.649 6.762 ( -2.664 -1.538 -0.504) 3.117 7.641 ( 6.852 3.956 1.349) 8.026 7.708 ( -1.343 -0.775 0.211) 1.564 10.733 ( 2.867 1.655 0.392) 3.333======================= Grid point 283 (42/213) =======================q-point: (-0.31 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.120 ( -23.628 -13.642 1.622) 27.331 2.926 ( -19.603 -11.318 0.893) 22.653 4.451 ( -22.818 -13.174 -0.850) 26.362 4.594 ( 3.478 2.008 -0.037) 4.017 6.185 ( -5.609 -3.238 -0.715) 6.516 6.741 ( 0.520 0.300 -0.436) 0.743 7.669 ( -1.993 -1.151 0.236) 2.314 7.967 ( 21.534 12.433 1.232) 24.896 10.794 ( 2.324 1.342 -0.326) 2.703======================= Grid point 284 (43/213) =======================q-point: (-0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( -23.642 -13.650 1.916) 27.367 2.437 ( -22.724 -13.120 0.741) 26.250 3.826 ( -31.181 -18.002 -0.418) 36.007 4.655 ( 1.777 1.026 -0.452) 2.101 5.931 ( -15.204 -8.778 -0.669) 17.569 6.769 ( 1.807 1.043 -0.548) 2.157 7.619 ( -2.237 -1.292 0.103) 2.585 8.569 ( 28.774 16.613 -0.606) 33.231 10.841 ( 1.839 1.062 -2.202) 3.059======================= Grid point 285 (44/213) =======================q-point: (-0.19 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( -21.398 -12.354 3.204) 24.915 1.885 ( -25.073 -14.476 0.620) 28.959 3.027 ( -37.853 -21.854 0.011) 43.709 4.678 ( 0.322 0.186 -0.680) 0.775 5.530 ( -18.752 -10.826 -0.478) 21.658 6.820 ( 2.462 1.422 -0.697) 2.927 7.570 ( -1.863 -1.075 -0.167) 2.157 9.202 ( 23.978 13.844 -6.996) 28.558 10.892 ( 3.262 1.883 -3.269) 4.988======================= Grid point 286 (45/213) =======================q-point: (-0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.611 ( -15.782 -9.112 6.543) 19.363 1.288 ( -26.678 -15.403 0.735) 30.814 2.097 ( -42.603 -24.597 0.434) 49.196 4.674 ( -0.561 -0.324 -0.623) 0.899 5.105 ( -17.255 -9.962 -0.223) 19.925 6.875 ( 2.206 1.274 -0.768) 2.661 7.537 ( -0.980 -0.566 -0.384) 1.195 9.525 ( -0.232 -0.134 -28.983) 28.984 11.051 ( 12.268 7.083 3.791) 14.665======================= Grid point 287 (46/213) =======================q-point: (-0.06 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.359 ( -5.662 -3.269 12.293) 13.923 0.664 ( -27.202 -15.705 1.491) 31.445 1.081 ( -45.104 -26.041 1.197) 52.096 4.659 ( -0.612 -0.353 -0.444) 0.835 4.778 ( -10.309 -5.952 0.111) 11.904 6.916 ( 1.271 0.734 -0.779) 1.661 7.526 ( -0.029 -0.017 -0.302) 0.304 8.961 ( -54.919 -31.707 -61.268) 88.177 11.468 ( 22.098 12.759 11.193) 27.864======================= Grid point 289 (47/213) =======================q-point: ( 0.06 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.516 ( 7.722 12.676 8.147) 16.932 1.147 ( 16.708 28.332 1.015) 32.907 1.816 ( 24.467 42.654 0.597) 49.177 4.709 ( 1.822 3.076 -0.808) 3.666 4.996 ( 10.512 12.760 0.984) 16.562 6.888 ( -1.157 -2.010 -0.774) 2.445 7.545 ( 1.414 -0.079 0.209) 1.431 9.599 ( 18.695 13.791 -40.897) 47.035 11.011 ( -23.000 -17.476 8.389) 30.079======================= Grid point 290 (48/213) =======================q-point: ( 0.12 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( 14.942 15.367 4.108) 21.824 1.730 ( 18.130 26.745 0.718) 32.319 2.679 ( 30.814 32.168 0.214) 44.546 4.759 ( -1.632 6.293 -0.588) 6.528 5.356 ( 17.325 8.964 1.484) 19.563 6.840 ( -1.812 -2.169 -0.705) 2.913 7.567 ( 1.258 0.010 0.503) 1.355 9.738 ( -4.939 -17.775 -4.059) 18.889 10.520 ( -15.541 -1.309 -12.986) 20.294======================= Grid point 291 (49/213) =======================q-point: ( 0.19 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.311 ( 18.686 15.739 1.363) 24.469 2.291 ( 16.157 25.708 0.344) 30.365 3.492 ( 30.379 23.636 -0.062) 38.491 4.773 ( -4.860 7.448 -0.165) 8.895 5.737 ( 18.650 3.471 1.259) 19.012 6.789 ( -1.551 -1.770 -0.466) 2.399 7.591 ( 1.447 0.115 0.285) 1.479 9.163 ( -31.210 -20.127 8.195) 38.030 10.445 ( 1.992 -1.139 -18.078) 18.223======================= Grid point 292 (50/213) =======================q-point: ( 0.25 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( 20.390 15.202 -0.591) 25.440 2.795 ( 13.208 24.431 -0.138) 27.774 4.180 ( 25.829 15.931 -0.262) 30.348 4.737 ( -7.672 7.225 0.199) 10.540 6.037 ( 15.191 -3.806 0.969) 15.690 6.759 ( -0.255 -0.862 0.042) 0.900 7.616 ( 1.462 -0.732 -0.023) 1.635 8.432 ( -33.031 -9.863 4.822) 34.807 10.469 ( 3.953 -5.410 -12.032) 13.772======================= Grid point 293 (51/213) =======================q-point: ( 0.31 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.308 ( 20.494 13.925 -1.733) 24.838 3.231 ( 9.925 22.782 -0.580) 24.857 4.619 ( -1.602 4.422 -0.008) 4.704 4.725 ( 10.715 10.754 0.059) 15.181 6.138 ( 4.221 -11.997 1.048) 12.761 6.766 ( 1.650 -0.073 0.719) 1.802 7.599 ( -1.066 -4.921 -0.002) 5.035 7.933 ( -19.722 6.088 1.150) 20.673 10.473 ( 4.271 -7.574 -7.786) 11.672======================= Grid point 294 (52/213) =======================q-point: ( 0.38 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.771 ( 17.749 11.133 -1.815) 21.030 3.588 ( 6.065 20.572 -0.748) 21.461 4.517 ( -9.706 3.895 0.341) 10.464 5.030 ( 11.184 4.512 -0.012) 12.060 5.947 ( -9.044 -13.650 0.856) 16.397 6.813 ( 3.778 -0.649 0.879) 3.933 7.532 ( -0.017 -2.599 -0.423) 2.634 7.823 ( -6.887 10.309 -0.076) 12.398 10.474 ( 5.171 -8.293 -4.889) 10.927======================= Grid point 295 (53/213) =======================q-point: ( 0.44 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.098 ( 9.019 5.157 -0.746) 10.416 3.831 ( -0.628 16.638 -0.457) 16.657 4.400 ( -7.457 4.539 0.380) 8.738 5.195 ( 5.606 -1.287 0.199) 5.756 5.675 ( -7.570 -5.393 0.018) 9.295 6.858 ( 2.756 -2.743 0.427) 3.912 7.540 ( 2.249 -1.590 -0.293) 2.770 7.823 ( -4.970 9.157 -0.018) 10.419 10.493 ( 6.626 -8.178 -2.589) 10.839======================= Grid point 296 (54/213) =======================q-point: (-0.50 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.137 ( -5.692 -3.727 0.798) 6.850 3.848 ( -12.546 9.247 0.221) 15.587 4.398 ( -0.434 8.974 0.299) 8.990 5.171 ( -3.065 -6.227 -0.682) 6.974 5.677 ( 8.060 3.705 0.061) 8.871 6.843 ( -0.284 -4.344 -0.152) 4.356 7.555 ( 1.505 -2.136 0.281) 2.628 7.827 ( -5.003 8.847 0.125) 10.164 10.539 ( 7.898 -7.845 -0.783) 11.160======================= Grid point 297 (55/213) =======================q-point: (-0.44 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.857 ( -17.232 -10.013 1.548) 19.990 3.625 ( -20.083 4.514 0.662) 20.594 4.515 ( 1.214 10.825 0.284) 10.897 5.001 ( -9.163 -7.270 -1.097) 11.748 5.926 ( 14.919 0.889 0.013) 14.946 6.779 ( -1.853 -3.501 -0.451) 3.987 7.565 ( 2.574 -1.492 0.833) 3.090 7.833 ( -4.945 10.522 0.307) 11.630 10.604 ( 8.370 -7.709 0.187) 11.380======================= Grid point 298 (56/213) =======================q-point: (-0.38 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.392 ( -22.650 -12.099 1.572) 25.727 3.267 ( -24.650 1.898 0.808) 24.736 4.614 ( -3.893 3.108 -0.257) 4.988 4.705 ( -13.936 -2.878 -0.613) 14.243 6.100 ( 7.400 -8.846 -0.372) 11.539 6.736 ( -0.250 -0.759 -0.422) 0.904 7.620 ( 4.192 -1.980 0.777) 4.701 7.927 ( 2.914 17.787 0.772) 18.040 10.669 ( 8.022 -7.863 -0.052) 11.233======================= Grid point 299 (57/213) =======================q-point: (-0.31 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.862 ( -24.445 -11.646 1.603) 27.125 2.818 ( -28.165 -0.100 0.757) 28.175 4.170 ( -26.448 -14.057 -0.618) 29.958 4.724 ( -2.770 10.502 -0.310) 10.865 5.996 ( -4.982 -14.043 -0.471) 14.908 6.747 ( 1.404 0.263 -0.441) 1.495 7.627 ( -0.407 -2.098 0.423) 2.178 8.337 ( 19.627 21.839 0.565) 29.368 10.720 ( 7.263 -8.336 -1.704) 11.187======================= Grid point 300 (58/213) =======================q-point: (-0.25 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.333 ( -24.049 -9.468 2.282) 25.946 2.298 ( -30.794 -1.663 0.653) 30.845 3.490 ( -35.432 -14.318 -0.210) 38.217 4.761 ( -4.118 8.611 -0.668) 9.568 5.693 ( -13.190 -13.122 -0.219) 18.607 6.786 ( 2.499 0.643 -0.600) 2.650 7.589 ( -1.569 -1.347 0.220) 2.079 8.951 ( 24.883 19.940 -1.668) 31.930 10.754 ( 7.050 -9.402 -4.385) 12.543======================= Grid point 301 (59/213) =======================q-point: (-0.19 0.06 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( -21.334 -5.421 4.265) 22.422 1.729 ( -32.476 -2.308 0.685) 32.565 2.680 ( -43.177 -10.684 0.160) 44.480 4.755 ( -4.595 5.318 -0.820) 7.075 5.318 ( -17.058 -7.611 0.296) 18.681 6.840 ( 2.825 0.536 -0.725) 2.966 7.555 ( -1.274 -0.157 0.060) 1.285 9.500 ( 14.646 15.380 -11.386) 24.098 10.799 ( 11.596 -11.098 -3.881) 16.514======================= Grid point 306 (60/213) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 11.540 21.062 2.300) 24.126 2.299 ( 16.676 29.189 0.583) 33.622 3.330 ( 18.647 32.250 -0.098) 37.253 4.890 ( 3.538 5.744 -0.877) 6.803 5.534 ( 6.891 9.106 0.908) 11.455 6.793 ( -1.282 -2.380 -0.579) 2.765 7.576 ( 0.651 0.908 0.447) 1.204 9.264 ( -6.292 -26.893 2.004) 27.692 10.524 ( -12.235 0.027 -11.005) 16.456======================= Grid point 307 (61/213) =======================q-point: ( 0.19 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 15.262 19.561 0.595) 24.817 2.859 ( 13.406 30.180 0.312) 33.025 3.943 ( 20.880 21.161 -0.300) 29.730 4.964 ( -4.913 10.928 -0.516) 11.993 5.728 ( 12.155 -3.962 0.872) 12.814 6.755 ( -0.671 -1.552 -0.253) 1.709 7.593 ( 0.596 -0.029 0.429) 0.735 8.801 ( -19.986 -15.786 4.700) 25.899 10.377 ( -2.677 -5.374 -10.823) 12.377======================= Grid point 308 (62/213) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.133 ( 17.204 17.519 -0.673) 24.563 3.354 ( 8.616 30.573 -0.046) 31.764 4.450 ( 18.492 10.981 -0.444) 21.512 4.941 ( -10.787 12.453 -0.058) 16.475 5.855 ( 11.685 -13.162 0.655) 17.613 6.743 ( 0.586 -0.748 0.266) 0.987 7.578 ( -1.063 -3.136 0.268) 3.322 8.353 ( -21.033 0.979 2.697) 21.228 10.300 ( 2.898 -11.084 -7.858) 13.893======================= Grid point 309 (63/213) =======================q-point: ( 0.31 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.594 ( 16.963 14.676 -1.223) 22.464 3.763 ( 3.935 29.525 -0.308) 29.788 4.725 ( -1.289 5.261 -0.509) 5.440 4.918 ( 1.659 8.408 0.279) 8.575 5.850 ( 3.603 -14.355 0.532) 14.810 6.755 ( 1.709 -1.179 0.666) 2.180 7.506 ( -1.373 -4.667 -0.182) 4.869 8.126 ( -13.499 11.727 0.956) 17.907 10.252 ( 6.214 -14.251 -5.199) 16.393======================= Grid point 310 (64/213) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.981 ( 12.434 9.838 -0.827) 15.877 4.073 ( -1.097 26.893 -0.249) 26.917 4.627 ( -11.561 6.310 -0.208) 13.172 5.067 ( 7.036 -1.119 0.187) 7.127 5.725 ( -4.012 -6.716 0.160) 7.825 6.773 ( 2.801 -3.341 0.451) 4.383 7.471 ( 2.199 -3.946 -0.429) 4.538 8.065 ( -9.248 13.400 0.456) 16.287 10.233 ( 8.898 -15.403 -3.014) 18.042======================= Grid point 311 (65/213) =======================q-point: ( 0.44 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( 0.863 1.799 0.361) 2.028 4.221 ( -11.773 21.139 0.134) 24.197 4.539 ( -4.745 8.853 -0.143) 10.045 5.108 ( 2.181 -6.136 -0.378) 6.523 5.648 ( -0.892 1.873 0.012) 2.075 6.776 ( 2.230 -5.124 -0.076) 5.588 7.482 ( 3.213 -4.254 -0.079) 5.332 8.053 ( -7.788 13.353 0.352) 15.462 10.253 ( 11.110 -15.391 -1.240) 19.023======================= Grid point 313 (66/213) =======================q-point: (-0.50 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.035 ( -12.671 -5.910 1.306) 14.043 4.087 ( -21.728 13.866 0.310) 25.777 4.636 ( 0.132 13.834 0.102) 13.835 5.038 ( -2.882 -6.547 -0.917) 7.211 5.722 ( 7.115 -0.202 0.020) 7.118 6.751 ( 0.650 -4.153 -0.389) 4.222 7.493 ( 3.110 -3.766 0.433) 4.903 8.063 ( -6.842 14.147 0.338) 15.718 10.306 ( 12.371 -14.865 -0.167) 19.340======================= Grid point 314 (67/213) =======================q-point: (-0.44 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.661 ( -20.634 -8.952 1.413) 22.537 3.784 ( -27.022 10.489 0.496) 28.991 4.725 ( -4.737 2.165 -0.606) 5.244 4.904 ( -7.453 5.227 -0.177) 9.105 5.832 ( 9.999 -10.033 -0.147) 14.166 6.729 ( 0.128 -1.397 -0.356) 1.447 7.530 ( 4.456 -1.775 0.728) 4.851 8.116 ( -3.657 16.459 0.496) 16.867 10.378 ( 12.378 -14.020 -0.228) 18.704======================= Grid point 315 (68/213) =======================q-point: (-0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.182 ( -24.081 -8.349 1.226) 25.517 3.370 ( -30.738 6.893 0.585) 31.507 4.442 ( -18.630 -10.158 -0.762) 21.233 4.938 ( -5.810 15.922 -0.203) 16.950 5.835 ( 5.173 -15.806 -0.037) 16.631 6.729 ( 0.719 -0.132 -0.292) 0.787 7.589 ( 2.958 -1.183 0.676) 3.257 8.313 ( 7.443 18.437 0.896) 19.903 10.449 ( 11.180 -12.789 -1.817) 17.084======================= Grid point 316 (69/213) =======================q-point: (-0.31 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( -25.007 -5.398 1.375) 25.620 2.866 ( -32.974 2.774 0.574) 33.095 3.940 ( -28.650 -7.215 -0.414) 29.548 4.960 ( -7.128 10.213 -0.710) 12.475 5.712 ( -3.118 -11.051 0.338) 11.487 6.751 ( 1.847 0.200 -0.403) 1.901 7.596 ( -0.435 -0.873 0.555) 1.122 8.732 ( 20.534 14.753 1.494) 25.329 10.503 ( 8.909 -11.348 -5.378) 15.397======================= Grid point 324 (70/213) =======================q-point: ( 0.19 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( 11.187 21.940 0.459) 24.632 3.457 ( 16.253 28.902 0.354) 33.160 4.324 ( 9.977 16.809 -0.572) 19.556 5.170 ( 4.728 8.322 -0.739) 9.600 5.608 ( -3.167 -6.692 0.756) 7.442 6.731 ( -0.093 -0.872 -0.088) 0.882 7.574 ( -1.643 -2.303 0.522) 2.877 8.544 ( -3.601 -9.768 2.253) 10.652 10.248 ( -9.438 -7.083 -5.373) 12.965======================= Grid point 325 (71/213) =======================q-point: ( 0.25 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.498 ( 13.041 18.754 -0.200) 22.843 3.979 ( 8.791 31.230 0.068) 32.443 4.618 ( 10.936 5.940 -0.641) 12.462 5.194 ( -14.061 11.182 -0.183) 17.966 5.572 ( 11.551 -13.119 0.385) 17.484 6.726 ( 0.432 -1.061 0.265) 1.176 7.492 ( -2.891 -5.340 0.160) 6.075 8.424 ( -7.672 5.108 1.704) 9.373 10.048 ( -1.641 -13.561 -4.372) 14.342======================= Grid point 326 (72/213) =======================q-point: ( 0.31 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.886 ( 11.988 14.353 -0.305) 18.704 4.364 ( 0.722 29.027 -0.140) 29.036 4.813 ( 4.073 4.266 -0.716) 5.942 5.017 ( -8.734 -0.138 0.298) 8.741 5.659 ( 5.885 -2.803 0.018) 6.518 6.713 ( 0.300 -3.181 0.331) 3.213 7.400 ( -0.289 -6.070 -0.288) 6.084 8.369 ( -9.152 12.274 1.096) 15.350 9.924 ( 5.559 -18.033 -2.852) 19.085======================= Grid point 327 (73/213) =======================q-point: ( 0.38 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.157 ( 5.209 7.609 0.274) 9.225 4.594 ( -2.335 21.439 0.118) 21.566 4.744 ( -12.485 5.741 -0.480) 13.750 5.015 ( 3.476 -0.881 -0.425) 3.611 5.702 ( -0.970 3.348 0.024) 3.486 6.682 ( 1.735 -5.612 -0.043) 5.874 7.367 ( 3.353 -6.383 -0.269) 7.215 8.344 ( -9.203 14.408 0.721) 17.111 9.879 ( 10.833 -19.507 -1.314) 22.352======================= Grid point 328 (74/213) =======================q-point: (-0.56 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.177 ( -7.329 -0.462 1.052) 7.419 4.585 ( -16.186 12.216 -0.228) 20.280 4.764 ( 1.089 14.549 0.261) 14.592 4.999 ( -2.306 -3.746 -1.022) 4.516 5.702 ( -2.527 2.325 0.010) 3.434 6.674 ( 3.219 -4.458 -0.359) 5.511 7.377 ( 4.695 -5.892 0.082) 7.534 8.339 ( -8.234 14.803 0.512) 16.947 9.905 ( 13.983 -18.561 -0.306) 23.241======================= Grid point 329 (75/213) =======================q-point: (-0.50 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.924 ( -17.501 -4.714 1.179) 18.163 4.369 ( -24.905 13.664 0.059) 28.407 4.807 ( -6.316 -3.155 -0.999) 7.131 5.019 ( 4.952 9.945 0.428) 11.118 5.650 ( -1.001 -6.717 -0.336) 6.799 6.697 ( 2.267 -1.254 -0.299) 2.608 7.418 ( 5.656 -3.390 0.385) 6.605 8.356 ( -6.254 13.869 0.551) 15.224 9.987 ( 15.025 -15.588 -0.386) 21.654======================= Grid point 330 (76/213) =======================q-point: (-0.44 0.19 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.523 ( -22.618 -4.398 0.797) 23.055 3.985 ( -31.317 7.380 0.308) 32.176 4.611 ( -10.467 -5.959 -0.890) 12.078 5.204 ( -3.261 18.070 0.134) 18.363 5.558 ( 5.867 -16.349 -0.085) 17.370 6.717 ( 0.773 0.040 -0.107) 0.782 7.501 ( 5.883 -1.027 0.491) 5.992 8.409 ( -1.025 10.190 1.028) 10.293 10.108 ( 13.952 -10.654 -1.974) 17.666======================= Grid point 341 (77/213) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.864 ( 8.820 17.373 0.519) 19.491 4.567 ( 14.620 26.417 -0.028) 30.193 4.699 ( 2.807 3.009 -0.904) 4.213 5.182 ( -7.466 -11.279 0.576) 13.538 5.542 ( 6.039 9.083 -0.516) 10.920 6.692 ( -0.990 -2.648 0.008) 2.827 7.375 ( -4.025 -5.936 0.085) 7.173 8.527 ( 3.502 4.759 1.119) 6.014 9.783 ( -9.524 -12.433 -1.753) 15.760======================= Grid point 342 (78/213) =======================q-point: ( 0.31 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.149 ( 6.528 11.381 0.623) 13.135 4.725 ( -0.601 4.313 -0.810) 4.429 4.915 ( -3.546 -6.325 -0.161) 7.252 5.077 ( 3.255 22.945 -0.012) 23.175 5.716 ( 4.270 5.645 -0.256) 7.083 6.624 ( -1.647 -5.649 -0.111) 5.885 7.267 ( -0.487 -6.888 -0.161) 6.907 8.612 ( -3.692 12.128 1.015) 12.718 9.555 ( 1.586 -18.322 -0.988) 18.417======================= Grid point 343 (79/213) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.275 ( -1.825 4.012 1.020) 4.524 4.750 ( -1.288 0.797 -0.902) 1.763 4.811 ( 1.239 -0.882 -0.099) 1.524 5.257 ( -11.625 20.056 -0.433) 23.185 5.783 ( -1.564 2.630 -0.078) 3.061 6.567 ( 2.763 -5.180 -0.364) 5.882 7.231 ( 4.030 -6.513 -0.068) 7.660 8.637 ( -8.855 14.716 0.705) 17.189 9.484 ( 11.833 -19.113 -0.129) 22.479======================= Grid point 345 (80/213) =======================q-point: (-0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.160 ( -12.514 -0.942 1.057) 12.594 4.722 ( -3.089 3.090 -0.924) 4.465 4.912 ( 5.582 -0.361 -0.330) 5.603 5.081 ( -20.056 8.688 0.213) 21.858 5.714 ( -7.277 -0.746 -0.347) 7.324 6.619 ( 5.442 -0.962 -0.309) 5.535 7.273 ( 6.521 -3.531 0.072) 7.417 8.604 ( -8.886 9.677 0.700) 13.156 9.574 ( 16.065 -11.950 -0.244) 20.024======================= Grid point 359 (81/213) =======================q-point: ( 0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.314 ( 2.455 4.486 1.169) 5.245 4.751 ( 0.598 0.548 -0.875) 1.193 4.798 ( -2.541 -3.992 -0.483) 4.757 5.519 ( 9.887 17.145 -0.196) 19.793 5.779 ( -0.676 -1.213 -0.310) 1.423 6.511 ( -2.408 -4.288 -0.405) 4.934 7.154 ( -2.105 -3.503 -0.002) 4.087 8.854 ( 6.921 11.500 0.702) 13.440 9.219 ( -8.617 -14.240 0.172) 16.645======================= Grid point 542 (82/213) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.282 ( 0.000 0.000 5.490) 5.490 0.282 ( 0.000 0.000 5.490) 5.490 0.584 ( 0.000 -0.000 11.403) 11.403 4.643 ( 0.000 0.000 -0.483) 0.483 4.643 ( 0.000 0.000 -0.483) 0.483 6.911 ( 0.000 -0.000 -1.104) 1.104 7.536 ( 0.000 -0.000 0.156) 0.156 7.536 ( 0.000 0.000 0.156) 0.156 11.831 ( 0.000 0.000 0.084) 0.084======================= Grid point 543 (83/213) =======================q-point: ( 0.06 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 3.150 1.819 10.596) 11.203 0.714 ( 25.680 14.826 2.187) 29.733 1.112 ( 44.032 25.422 1.810) 50.876 4.653 ( 0.774 0.447 -0.541) 1.045 4.802 ( 12.992 7.501 -0.888) 15.028 6.896 ( -1.288 -0.744 -1.124) 1.864 7.557 ( 0.931 0.538 0.191) 1.092 8.206 ( 46.049 26.587 -20.843) 57.112 11.537 ( -24.230 -13.989 3.094) 28.149======================= Grid point 544 (84/213) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( 11.511 6.646 7.228) 15.130 1.317 ( 26.008 15.016 1.202) 30.055 2.112 ( 42.109 24.311 1.144) 48.636 4.674 ( 0.970 0.560 -0.611) 1.276 5.176 ( 18.309 10.570 -0.529) 21.148 6.855 ( -2.135 -1.233 -1.132) 2.713 7.576 ( 0.733 0.423 0.235) 0.878 9.186 ( 35.203 20.324 -26.560) 48.556 10.807 ( -37.264 -21.514 5.023) 43.321======================= Grid point 545 (85/213) =======================q-point: ( 0.19 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.105 ( 17.427 10.062 3.658) 20.453 1.897 ( 24.168 13.953 0.808) 27.918 3.034 ( 37.594 21.705 0.528) 43.413 4.690 ( 0.168 0.097 -0.492) 0.529 5.606 ( 18.370 10.606 -0.248) 21.214 6.804 ( -2.093 -1.208 -0.976) 2.606 7.592 ( 0.703 0.406 0.174) 0.830 9.741 ( -4.716 -2.723 2.912) 6.176 9.954 ( -17.144 -9.898 -16.680) 25.887======================= Grid point 546 (86/213) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.542 ( 20.188 11.656 1.283) 23.347 2.424 ( 21.527 12.429 0.527) 24.863 3.829 ( 31.151 17.985 -0.140) 35.971 4.675 ( -1.559 -0.900 -0.125) 1.805 5.995 ( 14.815 8.553 -0.279) 17.109 6.768 ( -0.899 -0.519 -0.553) 1.176 7.612 ( 1.068 0.617 -0.013) 1.233 8.898 ( -39.812 -22.985 6.318) 46.403 10.182 ( 10.278 5.934 -13.691) 18.119======================= Grid point 547 (87/213) =======================q-point: ( 0.31 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( 21.330 12.315 -0.023) 24.630 2.886 ( 18.565 10.719 0.249) 21.439 4.456 ( 22.992 13.274 -0.696) 26.557 4.616 ( -3.555 -2.053 0.317) 4.117 6.249 ( 5.888 3.400 -0.125) 6.800 6.769 ( 1.012 0.584 0.049) 1.170 7.642 ( 1.527 0.882 -0.199) 1.775 8.078 ( -29.487 -17.024 3.473) 34.225 10.352 ( 5.061 2.922 -7.550) 9.548======================= Grid point 548 (88/213) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.511 ( 20.599 11.893 -0.444) 23.789 3.278 ( 15.349 8.862 -0.015) 17.724 4.515 ( -5.035 -2.907 0.608) 5.846 4.887 ( 14.657 8.462 -0.899) 16.948 6.195 ( -10.955 -6.325 0.566) 12.662 6.816 ( 3.018 1.743 0.399) 3.508 7.622 ( -9.693 -5.596 1.187) 11.255 7.679 ( 1.608 0.928 -0.257) 1.874 10.438 ( 2.769 1.599 -4.370) 5.415======================= Grid point 549 (89/213) =======================q-point: ( 0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.939 ( 15.494 8.945 -0.281) 17.893 3.584 ( 10.867 6.274 -0.221) 12.550 4.395 ( -5.002 -2.888 0.714) 5.820 5.149 ( 8.473 4.892 -0.619) 9.804 5.847 ( -15.942 -9.204 0.467) 18.414 6.885 ( 2.347 1.355 0.392) 2.739 7.546 ( 0.554 0.320 0.158) 0.659 7.712 ( 1.157 0.668 -0.205) 1.352 10.496 ( 2.563 1.480 -2.884) 4.133======================= Grid point 550 (90/213) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.164 ( 2.748 1.587 -0.072) 3.174 3.739 ( 1.414 0.817 -0.338) 1.668 4.321 ( -0.360 -0.208 0.767) 0.873 5.250 ( -1.782 -1.029 -0.106) 2.061 5.622 ( 0.316 0.182 -0.190) 0.411 6.902 ( -1.036 -0.598 0.352) 1.247 7.573 ( 1.013 0.585 -0.008) 1.170 7.730 ( 0.370 0.213 -0.163) 0.457 10.561 ( 3.074 1.775 -2.451) 4.313======================= Grid point 552 (91/213) =======================q-point: (-0.44 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.046 ( -12.328 -7.118 -0.236) 14.237 3.636 ( -9.497 -5.483 -0.230) 10.969 4.386 ( 4.980 2.875 0.722) 5.796 5.107 ( -8.584 -4.956 -0.532) 9.926 5.829 ( 14.031 8.101 0.350) 16.206 6.843 ( -3.709 -2.142 0.382) 4.300 7.589 ( 0.873 0.504 0.194) 1.026 7.728 ( -0.500 -0.289 -0.202) 0.611 10.633 ( 3.026 1.747 -2.855) 4.513======================= Grid point 553 (92/213) =======================q-point: (-0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.652 ( -20.674 -11.936 -0.389) 23.876 3.343 ( -15.421 -8.903 -0.013) 17.807 4.505 ( 4.834 2.791 0.600) 5.614 4.854 ( -14.101 -8.141 -0.775) 16.300 6.136 ( 9.679 5.588 0.542) 11.189 6.760 ( -2.695 -1.556 0.386) 3.135 7.666 ( 7.698 4.444 1.061) 8.952 7.707 ( -1.309 -0.756 -0.252) 1.532 10.692 ( 1.937 1.118 -4.220) 4.776======================= Grid point 554 (93/213) =======================q-point: (-0.31 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.138 ( -23.225 -13.409 0.034) 26.817 2.938 ( -19.519 -11.269 0.255) 22.540 4.435 ( -22.499 -12.990 -0.620) 25.987 4.597 ( 3.105 1.793 0.305) 3.599 6.179 ( -5.813 -3.356 0.091) 6.713 6.736 ( 0.243 0.140 0.048) 0.284 7.669 ( -1.955 -1.129 -0.194) 2.266 8.009 ( 21.878 12.631 2.742) 25.411 10.717 ( 0.102 0.059 -6.893) 6.894======================= Grid point 555 (94/213) =======================q-point: (-0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( -22.451 -12.962 1.369) 25.961 2.451 ( -22.679 -13.094 0.530) 26.193 3.819 ( -30.765 -17.762 -0.208) 35.525 4.649 ( 1.405 0.811 -0.131) 1.628 5.925 ( -15.023 -8.674 0.069) 17.347 6.757 ( 1.478 0.853 -0.568) 1.799 7.620 ( -2.240 -1.293 -0.012) 2.587 8.598 ( 26.875 15.516 3.437) 31.222 10.702 ( -0.900 -0.520 -10.715) 10.766======================= Grid point 556 (95/213) =======================q-point: (-0.19 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.124 ( -18.935 -10.932 3.873) 22.205 1.900 ( -24.953 -14.406 0.805) 28.824 3.030 ( -37.419 -21.604 0.309) 43.209 4.666 ( 0.167 0.096 -0.495) 0.532 5.530 ( -18.538 -10.703 0.286) 21.408 6.802 ( 2.288 1.321 -0.981) 2.818 7.571 ( -1.931 -1.115 0.175) 2.237 9.103 ( 12.790 7.384 -2.525) 14.983 10.734 ( 6.025 3.478 -10.925) 12.951======================= Grid point 557 (96/213) =======================q-point: (-0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( -11.709 -6.760 7.567) 15.494 1.308 ( -26.275 -15.170 1.200) 30.363 2.111 ( -42.062 -24.284 0.899) 48.577 4.661 ( -0.486 -0.280 -0.617) 0.834 5.108 ( -17.175 -9.916 0.316) 19.834 6.855 ( 2.171 1.254 -1.129) 2.749 7.536 ( -1.028 -0.594 0.241) 1.211 9.017 ( -21.200 -12.240 -19.577) 31.345 11.060 ( 21.202 12.241 -1.562) 24.532======================= Grid point 558 (97/213) =======================q-point: (-0.06 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.599 ( -3.028 -1.748 10.683) 11.241 0.703 ( -25.613 -14.788 2.211) 29.658 1.113 ( -43.854 -25.319 1.716) 50.667 4.648 ( -0.489 -0.282 -0.545) 0.785 4.778 ( -10.752 -6.208 -0.174) 12.416 6.896 ( 1.288 0.744 -1.120) 1.862 7.525 ( 0.067 0.039 0.195) 0.210 8.213 ( -43.589 -25.166 -19.644) 54.029 11.572 ( 19.911 11.495 1.949) 23.073======================= Grid point 560 (98/213) =======================q-point: ( 0.06 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( 5.137 8.801 8.561) 13.309 1.173 ( 16.494 27.733 1.369) 32.296 1.836 ( 24.292 41.966 1.191) 48.504 4.691 ( 1.873 2.709 -0.932) 3.422 5.008 ( 10.852 13.269 0.075) 17.142 6.868 ( -1.149 -1.997 -1.138) 2.569 7.550 ( 1.936 -0.212 0.277) 1.967 8.911 ( 23.908 33.150 -25.165) 47.998 11.113 ( -22.991 -25.334 2.652) 34.314======================= Grid point 561 (99/213) =======================q-point: ( 0.12 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( 12.194 13.050 5.083) 18.569 1.748 ( 17.869 26.524 0.946) 31.995 2.689 ( 30.562 31.680 0.707) 44.025 4.743 ( -0.989 5.809 -0.907) 5.962 5.373 ( 17.194 9.159 0.100) 19.482 6.821 ( -1.693 -2.056 -1.064) 2.868 7.576 ( 1.265 0.032 0.375) 1.320 9.528 ( 20.692 8.051 -14.372) 26.449 10.364 ( -34.655 -18.454 -2.334) 39.331======================= Grid point 562 (100/213) =======================q-point: ( 0.19 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.351 ( 16.572 14.538 2.310) 22.166 2.302 ( 15.795 25.596 0.676) 30.084 3.492 ( 30.064 23.266 0.121) 38.015 4.765 ( -4.157 7.162 -0.571) 8.301 5.750 ( 18.339 3.393 -0.048) 18.650 6.776 ( -1.215 -1.523 -0.770) 2.094 7.597 ( 1.050 0.322 0.339) 1.149 9.346 ( -32.531 -23.399 9.272) 41.131 10.051 ( 7.253 6.496 -19.009) 21.357======================= Grid point 563 (101/213) =======================q-point: ( 0.25 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.806 ( 18.925 14.730 0.596) 23.989 2.798 ( 12.763 24.391 0.423) 27.531 4.172 ( 25.543 15.673 -0.467) 29.972 4.739 ( -7.092 7.068 -0.076) 10.013 6.046 ( 15.171 -3.854 -0.148) 15.654 6.757 ( 0.321 -0.543 -0.250) 0.679 7.618 ( 1.056 -0.228 0.251) 1.109 8.535 ( -36.195 -12.262 4.694) 38.503 10.230 ( 8.717 -1.263 -10.108) 13.407======================= Grid point 564 (102/213) =======================q-point: ( 0.31 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.287 ( 19.777 14.067 -0.185) 24.270 3.227 ( 9.518 22.852 0.165) 24.756 4.617 ( 1.329 4.222 -0.202) 4.431 4.722 ( 8.086 10.727 -0.291) 13.437 6.151 ( 4.723 -12.107 0.158) 12.997 6.776 ( 2.123 0.044 0.255) 2.139 7.605 ( -1.004 -4.532 0.497) 4.669 7.963 ( -22.506 4.776 1.656) 23.067 10.330 ( 7.003 -5.186 -5.579) 10.348======================= Grid point 565 (103/213) =======================q-point: ( 0.38 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.749 ( 17.823 11.765 -0.235) 21.357 3.580 ( 5.849 20.811 -0.049) 21.618 4.525 ( -9.336 3.468 0.459) 9.970 5.022 ( 11.321 4.830 -0.730) 12.330 5.962 ( -9.146 -14.296 0.482) 16.978 6.826 ( 3.737 -0.926 0.323) 3.863 7.531 ( -0.368 -2.915 0.329) 2.956 7.824 ( -7.516 10.829 0.172) 13.183 10.386 ( 6.773 -6.741 -3.316) 10.115======================= Grid point 566 (104/213) =======================q-point: ( 0.44 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.090 ( 9.623 5.998 0.038) 11.339 3.824 ( -0.580 17.082 -0.159) 17.092 4.409 ( -7.188 4.031 0.494) 8.256 5.193 ( 5.782 -1.327 -0.368) 5.943 5.676 ( -8.104 -5.784 0.040) 9.956 6.865 ( 2.590 -3.186 0.203) 4.111 7.537 ( 2.419 -1.539 -0.005) 2.867 7.824 ( -5.144 9.618 0.065) 10.907 10.439 ( 7.578 -7.112 -2.378) 10.661======================= Grid point 567 (105/213) =======================q-point: (-0.50 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.147 ( -5.324 -3.179 0.069) 6.201 3.849 ( -12.325 9.592 -0.165) 15.618 4.406 ( -0.219 8.550 0.486) 8.567 5.161 ( -3.601 -6.666 -0.335) 7.584 5.678 ( 8.394 3.892 -0.006) 9.252 6.844 ( -0.351 -4.657 0.206) 4.675 7.558 ( 1.909 -2.018 0.001) 2.778 7.829 ( -5.123 9.209 0.068) 10.538 10.505 ( 8.231 -7.302 -2.367) 11.255======================= Grid point 568 (106/213) =======================q-point: (-0.44 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.872 ( -17.284 -9.848 -0.182) 19.893 3.631 ( -19.856 4.598 -0.058) 20.382 4.523 ( 1.300 10.437 0.435) 10.526 4.982 ( -9.335 -7.143 -0.619) 11.770 5.931 ( 14.970 0.700 0.412) 14.992 6.777 ( -1.824 -3.561 0.317) 4.013 7.577 ( 3.077 -1.480 0.301) 3.427 7.838 ( -4.860 11.007 0.168) 12.033 10.571 ( 7.875 -7.882 -3.244) 11.604======================= Grid point 569 (107/213) =======================q-point: (-0.38 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( -22.555 -11.970 -0.136) 25.535 3.278 ( -24.477 1.911 0.164) 24.552 4.608 ( -5.732 -0.103 -0.307) 5.741 4.697 ( -12.126 0.122 -0.104) 12.127 6.099 ( 7.051 -8.923 0.256) 11.375 6.735 ( -0.365 -0.806 0.258) 0.921 7.633 ( 3.710 -1.981 0.452) 4.230 7.949 ( 4.195 18.277 1.320) 18.798 10.612 ( 6.425 -8.971 -5.249) 12.220======================= Grid point 570 (108/213) =======================q-point: (-0.31 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( -23.720 -11.297 0.640) 26.281 2.831 ( -28.070 -0.093 0.431) 28.074 4.159 ( -26.076 -13.841 -0.451) 29.525 4.720 ( -3.066 9.985 -0.102) 10.445 5.993 ( -5.079 -13.645 0.098) 14.560 6.739 ( 1.042 0.122 -0.253) 1.080 7.634 ( -0.769 -1.695 0.257) 1.879 8.377 ( 19.754 21.947 3.270) 29.708 10.610 ( 4.571 -10.576 -8.706) 14.441======================= Grid point 571 (109/213) =======================q-point: (-0.25 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.384 ( -22.266 -8.763 2.395) 24.048 2.313 ( -30.709 -1.612 0.686) 30.759 3.487 ( -35.003 -14.123 0.016) 37.744 4.747 ( -4.255 8.064 -0.617) 9.138 5.696 ( -13.143 -12.446 0.302) 18.104 6.771 ( 2.196 0.559 -0.778) 2.396 7.595 ( -1.860 -0.962 0.340) 2.121 8.961 ( 19.980 19.787 2.731) 28.252 10.575 ( 5.955 -12.244 -12.337) 18.374======================= Grid point 572 (110/213) =======================q-point: (-0.19 0.06 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -17.968 -4.559 5.234) 19.262 1.747 ( -32.263 -2.182 0.953) 32.350 2.687 ( -42.685 -10.493 0.567) 43.960 4.735 ( -4.490 4.804 -0.983) 6.648 5.329 ( -17.119 -6.717 0.516) 18.397 6.821 ( 2.688 0.515 -1.064) 2.937 7.560 ( -1.557 0.229 0.377) 1.619 9.278 ( -6.606 10.573 -9.600) 15.735 10.677 ( 22.056 -9.583 -6.905) 25.020======================= Grid point 577 (111/213) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.283 ( 10.165 19.247 2.937) 21.963 2.314 ( 16.519 29.070 0.769) 33.445 3.330 ( 18.493 31.802 0.159) 36.788 4.868 ( 3.724 5.692 -1.186) 6.905 5.551 ( 7.098 8.867 0.567) 11.372 6.778 ( -1.096 -2.131 -0.848) 2.542 7.587 ( 0.774 1.032 0.602) 1.424 9.330 ( 3.103 -24.076 4.549) 24.698 10.245 ( -19.277 3.624 -15.311) 24.882======================= Grid point 578 (112/213) =======================q-point: ( 0.19 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.684 ( 13.915 18.832 1.245) 23.449 2.869 ( 13.090 30.154 0.589) 32.878 3.936 ( 20.688 20.805 -0.318) 29.341 4.950 ( -4.066 10.588 -0.845) 11.373 5.742 ( 11.747 -3.822 0.368) 12.359 6.748 ( -0.293 -1.245 -0.445) 1.355 7.605 ( 0.392 0.184 0.668) 0.796 8.917 ( -20.415 -18.915 6.396) 28.556 10.125 ( -1.032 1.054 -12.864) 12.949======================= Grid point 579 (113/213) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.129 ( 16.223 17.580 0.306) 23.923 3.358 ( 8.225 30.629 0.374) 31.716 4.437 ( 18.325 10.743 -0.747) 21.254 4.938 ( -10.014 12.256 -0.202) 15.828 5.864 ( 11.518 -13.162 0.161) 17.491 6.746 ( 1.079 -0.564 0.024) 1.218 7.588 ( -1.282 -3.065 0.646) 3.384 8.415 ( -23.333 -0.513 3.107) 23.545 10.138 ( 5.393 -7.538 -7.192) 11.732======================= Grid point 580 (114/213) =======================q-point: ( 0.31 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.581 ( 16.567 15.305 0.069) 22.555 3.762 ( 3.646 29.674 0.150) 29.898 4.712 ( 0.014 4.707 -0.646) 4.751 4.921 ( 0.804 8.779 0.004) 8.815 5.857 ( 3.739 -14.819 0.114) 15.284 6.765 ( 1.875 -1.357 0.243) 2.327 7.508 ( -1.795 -4.996 0.409) 5.324 8.149 ( -14.856 11.815 1.139) 19.016 10.154 ( 7.877 -12.040 -3.892) 14.905======================= Grid point 581 (115/213) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.975 ( 12.641 10.766 0.296) 16.607 4.071 ( -1.104 27.243 0.058) 27.265 4.625 ( -11.135 5.725 -0.029) 12.520 5.064 ( 6.896 -1.164 -0.505) 7.011 5.728 ( -4.110 -7.123 0.054) 8.224 6.778 ( 2.602 -3.787 0.044) 4.595 7.467 ( 2.143 -4.005 0.026) 4.542 8.076 ( -9.748 13.830 0.571) 16.930 10.177 ( 9.861 -13.826 -2.251) 17.131======================= Grid point 582 (116/213) =======================q-point: ( 0.44 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.176 ( 1.235 2.588 0.522) 2.915 4.224 ( -11.841 21.584 0.184) 24.619 4.536 ( -4.295 8.231 -0.155) 9.285 5.098 ( 2.018 -6.780 -0.589) 7.098 5.648 ( -0.915 2.034 -0.003) 2.231 6.774 ( 2.151 -5.496 -0.102) 5.902 7.480 ( 3.479 -4.182 -0.098) 5.441 8.062 ( -8.032 13.708 0.489) 15.896 10.221 ( 11.463 -14.386 -1.748) 18.477======================= Grid point 584 (117/213) =======================q-point: (-0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.053 ( -12.711 -5.650 0.346) 13.914 4.091 ( -21.627 13.815 0.048) 25.662 4.636 ( 0.345 13.320 -0.113) 13.325 5.023 ( -2.824 -6.305 -0.421) 6.922 5.723 ( 7.183 -0.391 0.040) 7.194 6.748 ( 0.778 -4.231 0.049) 4.302 7.498 ( 3.510 -3.714 0.015) 5.111 8.072 ( -6.929 14.518 0.546) 16.096 10.281 ( 12.014 -14.652 -2.215) 19.077======================= Grid point 585 (118/213) =======================q-point: (-0.44 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.678 ( -20.758 -8.982 0.107) 22.619 3.791 ( -26.782 10.456 0.135) 28.751 4.709 ( -5.088 0.394 -0.787) 5.164 4.904 ( -7.206 6.820 0.187) 9.923 5.833 ( 10.130 -10.196 0.146) 14.374 6.727 ( 0.188 -1.347 0.240) 1.381 7.541 ( 4.798 -1.827 0.366) 5.147 8.132 ( -3.325 17.074 0.989) 17.423 10.336 ( 11.111 -14.870 -3.717) 18.931======================= Grid point 586 (119/213) =======================q-point: (-0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.198 ( -23.772 -8.410 0.325) 25.218 3.381 ( -30.557 6.878 0.374) 31.324 4.426 ( -18.301 -10.009 -0.705) 20.871 4.933 ( -6.215 15.248 -0.241) 16.468 5.839 ( 5.184 -15.304 0.285) 16.161 6.726 ( 0.464 -0.160 0.030) 0.492 7.603 ( 2.928 -1.160 0.625) 3.210 8.348 ( 8.332 19.479 2.457) 21.328 10.360 ( 8.710 -15.033 -6.559) 18.571======================= Grid point 587 (120/213) =======================q-point: (-0.31 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.713 ( -23.862 -5.437 1.257) 24.506 2.879 ( -32.843 2.731 0.597) 32.962 3.932 ( -28.252 -7.096 -0.326) 29.132 4.943 ( -7.318 9.548 -0.898) 12.063 5.722 ( -3.149 -10.223 0.517) 10.710 6.742 ( 1.456 0.191 -0.446) 1.535 7.610 ( -0.581 -0.735 0.669) 1.151 8.795 ( 20.637 17.252 4.631) 27.294 10.329 ( 5.302 -15.592 -11.094) 19.857======================= Grid point 595 (121/213) =======================q-point: ( 0.19 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.093 ( 10.475 21.782 0.557) 24.176 3.466 ( 16.036 28.840 0.491) 33.002 4.310 ( 9.877 16.477 -0.692) 19.223 5.151 ( 4.842 8.381 -1.030) 9.734 5.625 ( -3.026 -6.671 0.813) 7.370 6.729 ( 0.203 -0.647 -0.081) 0.683 7.587 ( -1.801 -2.372 0.714) 3.062 8.608 ( -3.343 -11.877 3.790) 12.908 10.106 ( -9.646 -2.528 -7.996) 12.782======================= Grid point 596 (122/213) =======================q-point: ( 0.25 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.499 ( 12.525 19.212 0.349) 22.937 3.983 ( 8.478 31.160 0.287) 32.294 4.600 ( 10.920 5.712 -0.989) 12.363 5.191 ( -13.024 11.613 -0.108) 17.450 5.577 ( 10.814 -13.711 0.132) 17.463 6.731 ( 0.696 -1.135 0.137) 1.339 7.498 ( -3.276 -5.616 0.449) 6.518 8.466 ( -8.517 4.412 2.224) 9.847 9.951 ( -0.700 -10.669 -4.715) 11.685======================= Grid point 597 (123/213) =======================q-point: ( 0.31 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.889 ( 11.871 15.181 0.554) 19.279 4.362 ( 0.700 28.674 -0.040) 28.682 4.795 ( 4.334 4.334 -0.991) 6.209 5.024 ( -9.060 -0.164 0.354) 9.068 5.656 ( 6.103 -3.220 -0.295) 6.906 6.717 ( 0.228 -3.569 0.021) 3.577 7.398 ( -0.572 -6.186 0.080) 6.213 8.394 ( -9.880 12.358 1.243) 15.871 9.868 ( 6.533 -16.076 -2.345) 17.510======================= Grid point 598 (124/213) =======================q-point: ( 0.38 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.170 ( 5.407 8.462 0.910) 10.084 4.593 ( -1.237 20.410 -0.175) 20.449 4.738 ( -13.351 6.953 -0.003) 15.053 4.999 ( 3.234 -1.971 -1.048) 3.930 5.702 ( -0.739 3.369 -0.015) 3.449 6.679 ( 1.554 -6.008 -0.283) 6.212 7.363 ( 3.405 -6.309 -0.114) 7.170 8.361 ( -9.581 14.584 0.881) 17.472 9.853 ( 11.256 -18.129 -1.154) 21.371======================= Grid point 599 (125/213) =======================q-point: (-0.56 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.198 ( -7.357 -0.093 0.940) 7.417 4.581 ( -15.495 10.823 -0.141) 18.901 4.765 ( 0.370 15.969 -0.098) 15.974 4.978 ( -1.652 -4.239 -1.026) 4.664 5.702 ( -2.688 2.095 0.006) 3.407 6.667 ( 3.338 -4.561 -0.278) 5.659 7.376 ( 4.942 -5.826 -0.124) 7.641 8.354 ( -8.375 15.043 0.864) 17.239 9.889 ( 13.646 -17.982 -1.139) 22.602======================= Grid point 600 (126/213) =======================q-point: (-0.50 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.943 ( -17.784 -4.849 0.588) 18.443 4.369 ( -24.369 13.431 -0.051) 27.825 4.785 ( -6.464 -3.535 -1.096) 7.449 5.029 ( 5.115 10.669 0.430) 11.840 5.644 ( -0.954 -7.189 -0.254) 7.256 6.694 ( 2.491 -1.139 0.022) 2.739 7.423 ( 5.996 -3.451 0.062) 6.918 8.374 ( -6.126 14.416 1.154) 15.706 9.958 ( 13.838 -16.143 -2.255) 21.382======================= Grid point 601 (127/213) =======================q-point: (-0.44 0.19 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.536 ( -22.705 -4.771 0.360) 23.203 3.991 ( -31.045 7.373 0.280) 31.909 4.591 ( -10.185 -5.864 -0.969) 11.793 5.203 ( -4.450 17.411 -0.175) 17.971 5.560 ( 6.925 -15.852 0.219) 17.300 6.717 ( 0.738 0.165 0.137) 0.768 7.510 ( 6.232 -1.156 0.430) 6.353 8.441 ( -0.358 11.180 2.015) 11.366 10.039 ( 11.726 -12.418 -4.504) 17.664======================= Grid point 612 (128/213) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.877 ( 8.654 17.986 0.675) 19.971 4.567 ( 14.016 26.112 0.008) 29.636 4.677 ( 3.212 2.654 -1.195) 4.335 5.196 ( -7.863 -11.270 0.718) 13.761 5.528 ( 6.376 9.096 -0.738) 11.133 6.692 ( -0.946 -2.958 0.010) 3.105 7.378 ( -4.345 -6.085 0.107) 7.478 8.557 ( 3.617 4.215 1.697) 5.808 9.737 ( -9.345 -10.242 -2.568) 14.101======================= Grid point 613 (129/213) =======================q-point: ( 0.31 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.168 ( 6.576 12.127 1.142) 13.842 4.704 ( -0.268 3.862 -1.164) 4.043 4.908 ( -2.649 -6.182 -0.506) 6.744 5.079 ( 1.533 22.445 0.260) 22.499 5.709 ( 4.726 5.546 -0.435) 7.299 6.620 ( -1.783 -6.042 -0.302) 6.307 7.265 ( -0.619 -6.798 -0.053) 6.826 8.636 ( -4.019 11.956 1.261) 12.676 9.535 ( 2.111 -16.782 -0.916) 16.939======================= Grid point 614 (130/213) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.301 ( -1.864 4.468 1.428) 5.047 4.728 ( -1.277 0.639 -1.116) 1.812 4.805 ( 1.763 -1.818 -0.465) 2.575 5.247 ( -11.946 20.607 -0.471) 23.824 5.781 ( -1.403 2.372 -0.102) 2.758 6.557 ( 2.770 -5.349 -0.509) 6.045 7.229 ( 4.047 -6.367 -0.089) 7.545 8.655 ( -8.991 14.667 0.997) 17.232 9.481 ( 11.679 -18.250 -0.195) 21.668======================= Grid point 616 (131/213) =======================q-point: (-0.56 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.184 ( -12.926 -1.046 1.161) 13.020 4.700 ( -2.771 2.654 -1.142) 4.003 4.902 ( 4.339 -0.722 -0.600) 4.439 5.087 ( -18.145 9.634 0.295) 20.546 5.706 ( -7.514 -1.176 -0.405) 7.617 6.612 ( 5.737 -0.864 -0.299) 5.810 7.273 ( 6.635 -3.569 -0.063) 7.534 8.625 ( -8.708 10.064 1.224) 13.364 9.562 ( 14.918 -12.237 -0.882) 19.315======================= Grid point 630 (132/213) =======================q-point: ( 0.31 0.31 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.344 ( 2.565 4.786 1.636) 5.671 4.728 ( 0.748 0.696 -1.213) 1.586 4.784 ( -2.814 -4.407 -0.859) 5.298 5.515 ( 9.713 16.836 -0.177) 19.438 5.771 ( -0.618 -1.097 -0.386) 1.317 6.500 ( -2.481 -4.463 -0.573) 5.138 7.154 ( -2.087 -3.421 -0.002) 4.007 8.872 ( 6.816 11.087 0.997) 13.052 9.223 ( -8.295 -13.372 0.221) 15.737======================= Grid point 813 (133/213) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.369 ( 0.000 0.000 2.986) 2.986 0.369 ( 0.000 -0.000 2.986) 2.986 0.765 ( 0.000 -0.000 6.223) 6.223 4.634 ( 0.000 -0.000 -0.343) 0.343 4.634 ( 0.000 0.000 -0.343) 0.343 6.891 ( 0.000 0.000 -0.791) 0.791 7.539 ( 0.000 0.000 0.110) 0.110 7.539 ( 0.000 -0.000 0.110) 0.110 11.833 ( 0.000 0.000 0.059) 0.059======================= Grid point 814 (134/213) =======================q-point: ( 0.06 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( 24.364 14.066 1.350) 28.165 0.771 ( 1.930 1.114 6.170) 6.560 1.143 ( 43.301 25.000 1.105) 50.012 4.642 ( 0.656 0.379 -0.446) 0.879 4.783 ( 12.425 7.174 -0.859) 14.373 6.875 ( -1.336 -0.771 -0.840) 1.756 7.556 ( 0.832 0.480 -0.304) 1.007 7.961 ( 32.799 18.937 -5.897) 38.330 11.576 ( -21.676 -12.515 1.110) 25.054======================= Grid point 815 (135/213) =======================q-point: ( 0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( 8.851 5.110 4.611) 11.212 1.337 ( 25.623 14.793 0.734) 29.596 2.133 ( 41.715 24.084 0.784) 48.175 4.661 ( 0.897 0.518 -0.619) 1.207 5.152 ( 18.408 10.628 -1.490) 21.308 6.834 ( -2.099 -1.212 -0.863) 2.573 7.574 ( 0.780 0.450 -0.390) 0.982 8.800 ( 35.754 20.643 -12.004) 42.995 10.893 ( -35.970 -20.767 3.626) 41.693======================= Grid point 816 (136/213) =======================q-point: ( 0.19 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.173 ( 15.378 8.879 2.757) 17.970 1.912 ( 24.040 13.879 0.620) 27.766 3.044 ( 37.053 21.393 0.379) 42.787 4.677 ( 0.319 0.184 -0.674) 0.769 5.586 ( 18.485 10.672 -1.508) 21.398 6.786 ( -1.877 -1.084 -0.762) 2.298 7.592 ( 0.778 0.449 -0.172) 0.914 9.475 ( 17.918 10.345 -15.946) 26.122 10.017 ( -34.562 -19.954 10.258) 41.206======================= Grid point 817 (137/213) =======================q-point: ( 0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( 19.102 11.029 1.744) 22.126 2.438 ( 21.480 12.401 0.737) 24.814 3.827 ( 30.579 17.655 -0.162) 35.310 4.669 ( -1.183 -0.683 -0.449) 1.438 5.977 ( 14.882 8.592 -1.360) 17.238 6.756 ( -0.530 -0.306 -0.544) 0.819 7.613 ( 1.071 0.618 0.104) 1.241 8.954 ( -39.249 -22.660 -1.669) 45.352 10.032 ( 13.614 7.860 0.110) 15.721======================= Grid point 818 (138/213) =======================q-point: ( 0.31 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.039 ( 20.967 12.105 1.535) 24.259 2.898 ( 18.488 10.674 0.897) 21.367 4.441 ( 22.595 13.045 -0.671) 26.099 4.619 ( -3.175 -1.833 -0.028) 3.666 6.234 ( 6.245 3.605 -1.192) 7.309 6.765 ( 1.296 0.748 -0.380) 1.544 7.642 ( 1.482 0.856 0.233) 1.727 8.129 ( -30.162 -17.414 1.191) 34.848 10.273 ( 7.471 4.313 0.153) 8.628======================= Grid point 819 (139/213) =======================q-point: ( 0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.524 ( 20.572 11.877 1.614) 23.809 3.287 ( 15.168 8.758 0.891) 17.538 4.525 ( -4.859 -2.805 0.299) 5.619 4.867 ( 14.605 8.432 -0.963) 16.892 6.195 ( -10.309 -5.952 -0.608) 11.919 6.815 ( 3.037 1.753 -0.457) 3.536 7.650 ( -10.774 -6.221 1.463) 12.527 7.678 ( 1.574 0.909 0.201) 1.829 10.396 ( 3.735 2.156 0.526) 4.345======================= Grid point 820 (140/213) =======================q-point: ( 0.44 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.950 ( 15.275 8.819 1.285) 17.685 3.588 ( 10.528 6.078 0.549) 12.169 4.406 ( -4.954 -2.860 0.390) 5.734 5.132 ( 8.842 5.105 -0.926) 10.252 5.851 ( -16.115 -9.304 -0.037) 18.608 6.886 ( 2.504 1.445 -0.293) 2.906 7.556 ( -0.027 -0.016 0.716) 0.717 7.710 ( 1.116 0.645 0.079) 1.291 10.464 ( 2.430 1.403 -0.131) 2.809======================= Grid point 821 (141/213) =======================q-point: (-0.50 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.163 ( 1.961 1.132 -0.024) 2.265 3.733 ( 0.991 0.572 -0.229) 1.167 4.334 ( -0.246 -0.142 0.533) 0.604 5.248 ( -1.248 -0.721 -0.099) 1.444 5.618 ( 0.193 0.112 -0.145) 0.266 6.909 ( -0.734 -0.424 0.264) 0.888 7.572 ( 0.731 0.422 -0.021) 0.844 7.727 ( 0.262 0.151 -0.116) 0.324 10.517 ( 2.178 1.258 -1.726) 3.051======================= Grid point 823 (142/213) =======================q-point: (-0.44 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.026 ( -13.025 -7.520 -1.644) 15.130 3.624 ( -9.553 -5.516 -0.861) 11.065 4.400 ( 4.931 2.847 0.633) 5.728 5.104 ( -8.883 -5.128 0.210) 10.259 5.837 ( 14.743 8.512 0.452) 17.030 6.856 ( -3.475 -2.006 0.861) 4.103 7.586 ( 1.033 0.596 -0.447) 1.274 7.722 ( -0.650 -0.375 -0.372) 0.838 10.561 ( 1.551 0.896 -3.890) 4.283======================= Grid point 824 (143/213) =======================q-point: (-0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.624 ( -20.623 -11.907 -2.234) 23.918 3.333 ( -15.215 -8.785 -0.899) 17.592 4.518 ( 4.711 2.720 0.573) 5.470 4.845 ( -14.207 -8.203 -0.062) 16.405 6.152 ( 9.539 5.508 1.027) 11.063 6.776 ( -2.795 -1.614 1.058) 3.397 7.680 ( 9.137 5.276 0.235) 10.554 7.698 ( -1.362 -0.786 -0.571) 1.673 10.579 ( -0.276 -0.159 -6.461) 6.469======================= Grid point 825 (144/213) =======================q-point: (-0.31 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.121 ( -22.307 -12.879 -1.610) 25.808 2.935 ( -19.162 -11.063 -0.536) 22.133 4.428 ( -22.299 -12.874 -0.101) 25.749 4.606 ( 2.858 1.650 0.476) 3.334 6.188 ( -6.103 -3.523 0.722) 7.084 6.742 ( -0.419 -0.242 0.501) 0.696 7.662 ( -1.786 -1.031 -0.514) 2.126 8.070 ( 24.249 14.000 3.085) 28.170 10.539 ( -3.248 -1.875 -9.821) 10.513======================= Grid point 826 (145/213) =======================q-point: (-0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( -20.674 -11.936 -0.024) 23.873 2.456 ( -22.298 -12.874 0.005) 25.748 3.819 ( -30.393 -17.547 0.130) 35.095 4.650 ( 1.078 0.623 0.271) 1.274 5.932 ( -14.957 -8.636 0.557) 17.280 6.748 ( 0.940 0.542 -0.244) 1.112 7.618 ( -1.902 -1.098 -0.121) 2.199 8.702 ( 27.441 15.843 6.589) 32.364 10.441 ( -4.209 -2.430 -14.201) 15.010======================= Grid point 827 (146/213) =======================q-point: (-0.19 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( -16.373 -9.453 2.214) 19.035 1.915 ( -24.597 -14.201 0.521) 28.407 3.039 ( -36.980 -21.350 0.498) 42.703 4.660 ( -0.084 -0.048 -0.018) 0.098 5.538 ( -18.479 -10.669 0.579) 21.346 6.784 ( 2.024 1.169 -0.691) 2.438 7.577 ( -1.643 -0.949 0.413) 1.942 9.106 ( 1.519 0.877 2.865) 3.359 10.490 ( 13.054 7.537 -12.482) 19.570======================= Grid point 828 (147/213) =======================q-point: (-0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.891 ( -9.032 -5.215 4.588) 11.394 1.331 ( -25.806 -14.899 0.963) 29.814 2.130 ( -41.635 -24.038 0.852) 48.083 4.651 ( -0.555 -0.321 -0.246) 0.687 5.114 ( -17.510 -10.110 0.323) 20.222 6.834 ( 2.128 1.229 -0.855) 2.602 7.546 ( -0.988 -0.570 0.720) 1.349 8.741 ( -29.013 -16.751 -8.146) 34.477 11.016 ( 27.676 15.979 -2.582) 32.061======================= Grid point 829 (148/213) =======================q-point: (-0.06 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 544Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.744 ( -24.291 -14.024 1.631) 28.096 0.773 ( -1.892 -1.092 6.114) 6.493 1.143 ( -43.147 -24.911 1.095) 49.834 4.639 ( -0.452 -0.261 -0.324) 0.615 4.772 ( -11.260 -6.501 -0.270) 13.004 6.875 ( 1.331 0.768 -0.839) 1.751 7.533 ( -0.128 -0.074 0.575) 0.594 7.975 ( -32.252 -18.621 -6.228) 37.758 11.591 ( 19.705 11.377 0.301) 22.755======================= Grid point 831 (149/213) =======================q-point: ( 0.06 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 3.692 6.548 5.159) 9.117 1.197 ( 16.069 27.255 0.942) 31.654 1.858 ( 24.134 41.536 0.908) 48.047 4.675 ( 1.704 2.438 -0.597) 3.034 5.002 ( 9.954 14.330 -0.461) 17.454 6.846 ( -1.152 -1.992 -0.865) 2.458 7.555 ( 1.544 0.159 0.200) 1.565 8.565 ( 21.469 35.003 -10.046) 42.273 11.144 ( -20.506 -28.683 0.818) 35.269======================= Grid point 832 (150/213) =======================q-point: ( 0.12 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( 10.224 11.170 3.396) 15.519 1.765 ( 17.693 26.360 0.631) 31.753 2.703 ( 30.224 31.248 0.581) 43.477 4.726 ( -0.711 5.498 -0.755) 5.595 5.363 ( 16.460 10.086 -0.916) 19.326 6.801 ( -1.587 -1.928 -0.810) 2.625 7.581 ( 1.081 0.455 0.033) 1.173 9.263 ( 23.443 22.256 -10.315) 33.931 10.374 ( -33.238 -29.246 2.416) 44.339======================= Grid point 833 (151/213) =======================q-point: ( 0.19 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.396 ( 15.228 13.493 2.006) 20.444 2.315 ( 15.739 25.517 0.620) 29.987 3.495 ( 29.580 22.859 0.104) 37.384 4.752 ( -3.669 7.028 -0.670) 7.956 5.737 ( 17.912 3.991 -1.035) 18.380 6.761 ( -0.948 -1.274 -0.628) 1.708 7.603 ( 0.874 0.747 0.196) 1.166 9.448 ( -39.719 -18.270 -4.058) 43.907 9.804 ( 18.806 4.024 0.100) 19.232======================= Grid point 834 (152/213) =======================q-point: ( 0.25 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.828 ( 18.305 14.324 1.473) 23.290 2.811 ( 12.732 24.307 0.742) 27.449 4.162 ( 25.072 15.387 -0.416) 29.420 4.734 ( -6.505 7.062 -0.322) 9.607 6.033 ( 15.002 -3.352 -0.977) 15.402 6.750 ( 0.646 -0.288 -0.400) 0.813 7.625 ( 0.870 0.252 0.383) 0.984 8.594 ( -37.668 -12.563 0.588) 39.712 10.109 ( 13.067 -0.038 -1.070) 13.111======================= Grid point 835 (153/213) =======================q-point: ( 0.31 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.301 ( 19.638 14.063 1.509) 24.202 3.237 ( 9.434 22.719 0.812) 24.613 4.611 ( 4.474 4.347 -0.330) 6.247 4.715 ( 5.116 10.513 -0.373) 11.698 6.144 ( 5.071 -11.659 -0.737) 12.736 6.775 ( 2.222 0.117 -0.357) 2.254 7.617 ( -0.724 -3.940 0.673) 4.062 7.991 ( -23.895 3.574 0.927) 24.179 10.272 ( 8.952 -4.354 0.149) 9.956======================= Grid point 836 (154/213) =======================q-point: ( 0.38 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.763 ( 17.733 11.892 1.521) 21.405 3.586 ( 5.659 20.666 0.673) 21.438 4.533 ( -9.055 3.218 0.292) 9.615 5.004 ( 11.284 5.030 -0.947) 12.391 5.964 ( -8.867 -14.355 -0.221) 16.874 6.825 ( 3.754 -1.009 -0.427) 3.911 7.544 ( -0.669 -3.380 0.869) 3.553 7.829 ( -8.066 10.991 0.316) 13.637 10.353 ( 7.201 -6.400 0.252) 9.638======================= Grid point 837 (155/213) =======================q-point: ( 0.44 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.099 ( 9.033 5.971 0.821) 10.859 3.825 ( -0.986 17.049 0.228) 17.079 4.418 ( -6.965 3.671 0.312) 7.880 5.181 ( 6.380 -1.114 -0.692) 6.513 5.677 ( -8.396 -5.987 0.003) 10.312 6.866 ( 2.908 -3.297 -0.138) 4.398 7.540 ( 2.087 -1.809 0.291) 2.778 7.826 ( -5.396 9.906 0.110) 11.281 10.406 ( 6.946 -7.130 -0.765) 9.983======================= Grid point 838 (156/213) =======================q-point: (-0.50 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.140 ( -6.350 -3.294 -0.723) 7.190 3.842 ( -12.740 9.769 -0.450) 16.061 4.416 ( 0.079 8.060 0.394) 8.070 5.159 ( -3.485 -6.766 0.188) 7.613 5.677 ( 8.843 4.104 -0.040) 9.749 6.851 ( 0.116 -4.741 0.441) 4.763 7.555 ( 1.796 -2.123 -0.282) 2.795 7.829 ( -5.426 9.584 -0.033) 11.014 10.453 ( 6.860 -7.579 -2.572) 10.541======================= Grid point 839 (157/213) =======================q-point: (-0.44 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.850 ( -17.879 -9.619 -1.842) 20.386 3.622 ( -19.950 4.903 -0.737) 20.557 4.531 ( 1.492 9.850 0.348) 9.968 4.977 ( -9.610 -7.063 0.139) 11.927 5.942 ( 15.487 0.516 0.623) 15.508 6.790 ( -1.549 -3.655 0.903) 4.071 7.576 ( 3.460 -1.384 -0.387) 3.747 7.839 ( -4.949 11.776 -0.067) 12.774 10.485 ( 5.841 -8.435 -4.824) 11.337======================= Grid point 840 (158/213) =======================q-point: (-0.38 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.387 ( -22.340 -11.316 -1.796) 25.107 3.273 ( -24.332 2.288 -0.575) 24.446 4.604 ( -6.962 -2.442 -0.075) 7.378 4.700 ( -10.856 2.021 0.293) 11.046 6.109 ( 6.915 -9.312 0.683) 11.619 6.746 ( -0.684 -1.144 0.784) 1.547 7.637 ( 3.360 -1.735 -0.107) 3.783 7.977 ( 6.373 19.711 1.306) 20.757 10.476 ( 3.410 -9.968 -7.585) 12.981======================= Grid point 841 (159/213) =======================q-point: (-0.31 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.885 ( -22.606 -10.317 -0.720) 24.859 2.834 ( -27.814 0.257 -0.153) 27.815 4.154 ( -25.731 -13.740 -0.061) 29.170 4.721 ( -3.209 9.361 0.186) 9.898 5.999 ( -5.098 -13.678 0.464) 14.604 6.737 ( 0.430 -0.228 0.084) 0.494 7.636 ( -0.965 -1.103 -0.063) 1.467 8.462 ( 22.118 23.193 4.844) 32.413 10.397 ( 0.372 -12.158 -11.396) 16.668======================= Grid point 842 (160/213) =======================q-point: (-0.25 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( -20.225 -7.656 1.089) 21.653 2.323 ( -30.428 -1.383 0.310) 30.461 3.490 ( -34.538 -13.975 0.250) 37.259 4.738 ( -4.339 7.275 -0.168) 8.472 5.703 ( -13.036 -12.358 0.448) 17.968 6.758 ( 1.770 0.380 -0.494) 1.877 7.601 ( -1.832 -0.534 0.261) 1.926 9.062 ( 16.361 19.478 7.228) 26.445 10.290 ( 5.596 -12.693 -15.016) 20.443======================= Grid point 843 (161/213) =======================q-point: (-0.19 0.06 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -15.124 -3.761 3.257) 15.921 1.764 ( -31.931 -2.120 0.664) 32.009 2.701 ( -42.185 -10.331 0.627) 43.436 4.719 ( -4.368 4.096 -0.528) 6.012 5.336 ( -17.233 -7.007 0.285) 18.605 6.801 ( 2.511 0.464 -0.790) 2.673 7.569 ( -1.566 0.216 0.477) 1.652 9.138 ( -21.974 3.338 -3.844) 22.556 10.546 ( 32.606 -2.708 -5.824) 33.232======================= Grid point 848 (162/213) =======================q-point: ( 0.12 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 9.331 17.376 1.922) 19.816 2.327 ( 16.484 28.892 0.508) 33.267 3.335 ( 18.222 31.316 0.257) 36.232 4.847 ( 3.685 5.732 -0.811) 6.862 5.556 ( 6.596 9.351 -0.028) 11.444 6.762 ( -0.946 -1.809 -0.620) 2.133 7.598 ( 0.820 1.200 0.406) 1.509 9.450 ( 12.957 -14.901 7.240) 21.032 9.944 ( -25.895 -2.062 -13.695) 29.366======================= Grid point 849 (163/213) =======================q-point: ( 0.19 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.710 ( 13.425 17.891 1.193) 22.399 2.881 ( 13.081 30.035 0.528) 32.764 3.931 ( 20.324 20.426 -0.190) 28.815 4.933 ( -3.436 10.410 -0.714) 10.986 5.743 ( 11.124 -3.105 -0.216) 11.551 6.739 ( -0.063 -0.881 -0.377) 0.960 7.618 ( 0.343 0.382 0.516) 0.728 9.031 ( -25.173 -20.345 3.740) 32.582 9.910 ( 6.622 4.149 -6.793) 10.354======================= Grid point 850 (164/213) =======================q-point: ( 0.25 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.144 ( 16.138 17.300 1.124) 23.685 3.368 ( 8.170 30.486 0.576) 31.567 4.423 ( 18.015 10.515 -0.601) 20.868 4.933 ( -9.261 12.252 -0.249) 15.360 5.862 ( 11.139 -12.724 -0.327) 16.914 6.744 ( 1.232 -0.356 -0.228) 1.303 7.601 ( -1.269 -2.987 0.630) 3.307 8.463 ( -25.505 -1.132 1.224) 25.559 10.041 ( 9.290 -6.376 -1.857) 11.420======================= Grid point 851 (165/213) =======================q-point: ( 0.31 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.597 ( 16.662 15.397 1.349) 22.727 3.769 ( 3.563 29.466 0.510) 29.685 4.700 ( 1.613 4.231 -0.502) 4.556 4.920 ( -0.580 9.263 -0.153) 9.283 5.855 ( 3.866 -14.907 -0.341) 15.404 6.764 ( 1.785 -1.412 -0.324) 2.299 7.520 ( -1.891 -5.331 0.728) 5.703 8.167 ( -15.791 11.766 0.541) 19.700 10.111 ( 9.417 -11.359 -0.176) 14.756======================= Grid point 852 (166/213) =======================q-point: ( 0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.992 ( 12.477 10.941 1.280) 16.644 4.075 ( -1.134 27.120 0.324) 27.145 4.626 ( -10.840 5.342 0.112) 12.085 5.049 ( 6.653 -1.150 -0.847) 6.805 5.727 ( -3.906 -7.254 -0.092) 8.239 6.775 ( 2.602 -3.945 -0.386) 4.741 7.472 ( 1.888 -4.333 0.458) 4.748 8.086 ( -10.075 14.096 0.333) 17.330 10.152 ( 9.883 -13.414 -0.143) 16.662======================= Grid point 853 (167/213) =======================q-point: ( 0.44 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.185 ( 0.418 2.669 0.378) 2.728 4.227 ( -12.179 21.866 0.127) 25.029 4.533 ( -4.059 7.519 -0.078) 8.545 5.087 ( 2.688 -6.951 -0.455) 7.467 5.648 ( -1.048 2.124 -0.016) 2.369 6.772 ( 2.521 -5.609 -0.068) 6.150 7.478 ( 3.276 -4.377 -0.060) 5.468 8.071 ( -8.229 14.099 0.341) 16.329 10.189 ( 10.431 -14.187 -1.232) 17.652======================= Grid point 855 (168/213) =======================q-point: (-0.50 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.048 ( -13.633 -5.395 -0.853) 14.686 4.089 ( -21.932 13.994 -0.235) 26.018 4.633 ( 0.600 12.542 -0.197) 12.558 5.022 ( -2.539 -6.087 0.257) 6.600 5.723 ( 7.475 -0.479 0.048) 7.490 6.753 ( 1.261 -4.289 0.454) 4.493 7.494 ( 3.589 -3.709 -0.404) 5.177 8.083 ( -7.064 15.146 0.451) 16.719 10.225 ( 10.225 -14.672 -2.990) 18.132======================= Grid point 856 (169/213) =======================q-point: (-0.44 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.665 ( -21.119 -8.366 -1.287) 22.752 3.789 ( -26.769 10.782 -0.294) 28.860 4.697 ( -5.065 -0.441 -0.409) 5.101 4.910 ( -7.259 7.089 0.308) 10.151 5.838 ( 10.426 -10.435 0.338) 14.755 6.737 ( 0.299 -1.573 0.698) 1.747 7.543 ( 5.234 -1.644 -0.183) 5.489 8.153 ( -2.797 18.233 1.001) 18.474 10.241 ( 8.536 -15.172 -5.146) 18.153======================= Grid point 857 (170/213) =======================q-point: (-0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.193 ( -23.361 -7.572 -0.775) 24.570 3.384 ( -30.420 7.241 -0.055) 31.270 4.415 ( -18.003 -10.020 -0.283) 20.605 4.929 ( -6.420 14.431 -0.105) 15.795 5.845 ( 5.184 -15.138 0.365) 16.005 6.730 ( 0.058 -0.501 0.330) 0.603 7.612 ( 2.990 -0.904 0.223) 3.131 8.406 ( 10.455 21.000 3.012) 23.651 10.206 ( 4.905 -15.695 -7.884) 18.236======================= Grid point 858 (171/213) =======================q-point: (-0.31 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.730 ( -22.618 -4.678 0.413) 23.101 2.888 ( -32.678 2.969 0.266) 32.814 3.928 ( -27.806 -7.093 -0.076) 28.697 4.928 ( -7.431 8.721 -0.520) 11.470 5.731 ( -3.234 -10.007 0.320) 10.522 6.735 ( 0.953 0.011 -0.227) 0.980 7.621 ( -0.660 -0.452 0.390) 0.890 8.912 ( 23.053 19.128 6.508) 30.654 10.088 ( 0.103 -16.806 -11.802) 20.536======================= Grid point 866 (172/213) =======================q-point: ( 0.19 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.102 ( 10.702 21.116 0.336) 23.675 3.475 ( 16.106 28.651 0.341) 32.869 4.298 ( 9.597 16.206 -0.425) 18.839 5.133 ( 4.939 8.445 -0.721) 9.810 5.638 ( -3.160 -6.321 0.414) 7.079 6.728 ( 0.249 -0.270 -0.027) 0.369 7.600 ( -1.768 -2.548 0.488) 3.139 8.684 ( -4.851 -13.868 3.315) 15.061 9.955 ( -6.158 0.512 -6.149) 8.717======================= Grid point 867 (173/213) =======================q-point: ( 0.25 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.511 ( 12.892 19.108 0.703) 23.061 3.989 ( 8.359 30.945 0.333) 32.055 4.581 ( 10.713 5.523 -0.755) 12.077 5.190 ( -11.893 12.185 -0.001) 17.027 5.577 ( 9.881 -14.164 -0.141) 17.271 6.731 ( 0.589 -1.068 -0.070) 1.222 7.508 ( -3.309 -5.997 0.462) 6.865 8.504 ( -9.958 4.079 1.319) 10.841 9.877 ( 2.152 -9.436 -2.173) 9.920======================= Grid point 868 (174/213) =======================q-point: ( 0.31 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.907 ( 12.137 15.366 1.112) 19.612 4.363 ( 0.625 28.049 0.076) 28.056 4.776 ( 5.122 4.289 -0.788) 6.727 5.031 ( -10.109 0.060 0.285) 10.114 5.649 ( 6.459 -3.437 -0.404) 7.328 6.714 ( 0.009 -3.722 -0.301) 3.734 7.403 ( -0.664 -6.516 0.388) 6.561 8.414 ( -10.559 12.493 0.598) 16.368 9.839 ( 7.730 -15.311 -0.400) 17.156======================= Grid point 869 (175/213) =======================q-point: ( 0.38 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.191 ( 5.156 8.692 1.034) 10.159 4.588 ( -0.442 18.695 -0.327) 18.703 4.743 ( -14.163 8.605 0.397) 16.577 4.977 ( 3.267 -2.730 -1.047) 4.385 5.702 ( -0.425 3.422 -0.028) 3.449 6.672 ( 1.594 -6.155 -0.353) 6.368 7.363 ( 3.218 -6.496 0.101) 7.250 8.376 ( -9.755 14.818 0.513) 17.748 9.837 ( 10.949 -17.550 -0.307) 20.687======================= Grid point 870 (176/213) =======================q-point: (-0.56 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.211 ( -8.187 0.143 0.256) 8.192 4.579 ( -15.033 9.577 0.017) 17.824 4.761 ( -0.545 17.047 -0.341) 17.059 4.962 ( -0.389 -4.528 -0.450) 4.567 5.702 ( -2.835 1.941 -0.014) 3.435 6.664 ( 3.768 -4.606 -0.037) 5.951 7.372 ( 4.844 -5.845 -0.251) 7.596 8.371 ( -8.356 15.453 0.722) 17.582 9.863 ( 12.273 -17.654 -1.315) 21.541======================= Grid point 871 (177/213) =======================q-point: (-0.50 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.945 ( -18.463 -4.373 -0.372) 18.978 4.368 ( -24.045 13.282 -0.123) 27.470 4.768 ( -6.508 -3.401 -0.509) 7.360 5.035 ( 5.210 10.560 0.159) 11.776 5.640 ( -0.744 -7.511 -0.050) 7.548 6.697 ( 2.870 -1.274 0.329) 3.157 7.420 ( 6.220 -3.282 -0.285) 7.038 8.399 ( -5.862 15.124 1.142) 16.260 9.904 ( 11.718 -16.044 -2.865) 20.073======================= Grid point 872 (178/213) =======================q-point: (-0.44 0.19 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.536 ( -22.860 -4.123 -0.294) 23.230 3.995 ( -30.848 7.632 0.093) 31.778 4.575 ( -9.970 -6.016 -0.507) 11.655 5.198 ( -5.263 16.553 -0.318) 17.372 5.566 ( 7.675 -15.338 0.328) 17.154 6.722 ( 0.706 -0.099 0.301) 0.774 7.516 ( 6.654 -0.949 0.130) 6.722 8.484 ( 0.715 11.942 1.989) 12.128 9.942 ( 8.774 -12.173 -4.566) 15.685======================= Grid point 883 (179/213) =======================q-point: ( 0.25 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.889 ( 9.254 18.171 0.436) 20.397 4.567 ( 13.866 25.620 0.047) 29.131 4.655 ( 2.891 2.636 -0.806) 3.994 5.208 ( -7.673 -11.610 0.452) 13.924 5.515 ( 6.235 9.417 -0.528) 11.306 6.692 ( -1.247 -3.091 0.006) 3.333 7.379 ( -4.291 -6.429 0.066) 7.730 8.589 ( 3.172 3.874 1.298) 5.173 9.689 ( -7.633 -8.846 -1.895) 11.836======================= Grid point 884 (180/213) =======================q-point: ( 0.31 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.191 ( 6.879 12.461 1.005) 14.269 4.683 ( -0.140 3.421 -0.832) 3.523 4.896 ( -1.755 -5.506 -0.578) 5.807 5.086 ( -0.100 21.355 0.374) 21.359 5.701 ( 5.185 5.595 -0.337) 7.635 6.613 ( -2.007 -6.243 -0.314) 6.565 7.265 ( -0.626 -6.921 0.078) 6.950 8.658 ( -4.513 11.950 0.744) 12.795 9.522 ( 2.992 -15.908 -0.286) 16.189======================= Grid point 885 (181/213) =======================q-point: ( 0.38 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.327 ( -2.214 4.739 1.000) 5.325 4.709 ( -0.909 0.588 -0.727) 1.304 4.794 ( 1.995 -2.777 -0.505) 3.456 5.240 ( -12.207 21.105 -0.237) 24.382 5.779 ( -1.255 2.168 -0.064) 2.506 6.548 ( 2.918 -5.442 -0.356) 6.185 7.228 ( 3.906 -6.323 -0.058) 7.432 8.673 ( -8.896 14.747 0.706) 17.237 9.477 ( 11.028 -17.684 -0.147) 20.842======================= Grid point 887 (182/213) =======================q-point: (-0.56 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.202 ( -13.616 -0.748 0.570) 13.648 4.680 ( -2.603 2.138 -0.716) 3.444 4.891 ( 4.099 -0.959 -0.414) 4.230 5.092 ( -17.081 10.437 0.152) 20.018 5.699 ( -7.676 -1.618 -0.246) 7.849 6.608 ( 6.137 -0.952 -0.116) 6.212 7.271 ( 6.614 -3.408 -0.154) 7.442 8.649 ( -8.381 10.324 1.058) 13.340 9.542 ( 13.331 -11.982 -1.030) 17.954======================= Grid point 901 (183/213) =======================q-point: ( 0.31 0.31 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.373 ( 2.772 5.053 1.145) 5.876 4.706 ( 0.708 0.824 -0.856) 1.383 4.767 ( -2.948 -4.814 -0.710) 5.689 5.513 ( 9.534 16.512 -0.060) 19.067 5.764 ( -0.543 -0.938 -0.238) 1.109 6.490 ( -2.597 -4.615 -0.405) 5.311 7.154 ( -2.024 -3.373 -0.002) 3.933 8.890 ( 6.512 10.748 0.709) 12.587 9.227 ( -7.711 -12.629 0.140) 14.798======================= Grid point 1084 (184/213) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 111Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.400 ( 0.000 -0.000 0.000) 0.000 0.400 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 -0.000 0.000) 0.000 4.630 ( 0.000 -0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 -0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 11.834 ( 0.000 0.000 0.000) 0.000======================= Grid point 1086 (185/213) =======================q-point: ( 0.06 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( 23.839 13.763 -0.188) 27.527 0.836 ( 1.414 0.816 0.059) 1.633 1.154 ( 43.142 24.908 -0.019) 49.816 4.636 ( 0.522 0.302 -0.088) 0.610 4.771 ( 11.713 6.763 -0.235) 13.527 6.866 ( -1.366 -0.789 0.003) 1.577 7.546 ( 0.499 0.288 -0.620) 0.846 7.912 ( 29.025 16.758 0.431) 33.519 11.590 ( -20.363 -11.757 0.366) 23.517======================= Grid point 1088 (186/213) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( 8.030 4.636 0.089) 9.273 1.343 ( 25.541 14.746 -0.163) 29.493 2.140 ( 41.547 23.987 -0.120) 47.975 4.652 ( 0.727 0.420 -0.267) 0.880 5.126 ( 17.998 10.391 -0.953) 20.804 6.824 ( -2.093 -1.208 -0.000) 2.417 7.562 ( 0.885 0.511 -0.783) 1.287 8.672 ( 32.687 18.872 -1.221) 37.764 10.959 ( -32.488 -18.757 2.976) 37.632======================= Grid point 1090 (187/213) =======================q-point: ( 0.19 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( 14.977 8.647 0.446) 17.300 1.919 ( 24.217 13.982 0.069) 27.963 3.047 ( 36.813 21.254 -0.160) 42.508 4.665 ( 0.284 0.164 -0.466) 0.570 5.556 ( 18.529 10.698 -1.231) 21.431 6.777 ( -1.839 -1.062 -0.053) 2.124 7.586 ( 1.167 0.674 -0.413) 1.410 9.224 ( 8.652 4.995 -8.913) 13.388 10.243 ( -22.956 -13.254 11.806) 29.018======================= Grid point 1092 (188/213) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 19.308 11.148 1.281) 22.332 2.451 ( 21.801 12.587 0.519) 25.179 3.823 ( 30.279 17.481 -0.223) 34.963 4.658 ( -0.985 -0.569 -0.512) 1.247 5.949 ( 14.967 8.641 -1.188) 17.324 6.748 ( -0.537 -0.310 -0.219) 0.658 7.615 ( 1.417 0.818 0.159) 1.644 8.849 ( -31.877 -18.404 -7.312) 37.528 10.167 ( 8.600 4.965 11.629) 15.292======================= Grid point 1094 (189/213) =======================q-point: ( 0.31 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.080 ( 21.382 12.345 2.251) 24.792 2.919 ( 18.737 10.818 1.016) 21.660 4.430 ( 22.321 12.887 -0.359) 25.777 4.615 ( -2.884 -1.665 -0.362) 3.350 6.208 ( 6.323 3.651 -1.248) 7.407 6.754 ( 1.058 0.611 -0.622) 1.371 7.650 ( 1.588 0.917 0.531) 1.909 8.122 ( -27.730 -16.010 -1.732) 32.066 10.355 ( 6.394 3.691 7.405) 10.457======================= Grid point 1096 (190/213) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.570 ( 20.587 11.886 2.749) 23.930 3.310 ( 15.112 8.725 1.266) 17.496 4.526 ( -4.723 -2.727 -0.197) 5.457 4.851 ( 14.419 8.325 -0.576) 16.659 6.175 ( -9.737 -5.622 -1.159) 11.303 6.799 ( 2.933 1.694 -1.077) 3.554 7.675 ( -10.473 -6.047 0.796) 12.120 7.686 ( 1.472 0.850 0.549) 1.786 10.456 ( 2.633 1.520 5.016) 5.865======================= Grid point 1098 (191/213) =======================q-point: ( 0.44 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 552Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.986 ( 14.258 8.232 2.094) 16.596 3.604 ( 9.982 5.763 0.993) 11.569 4.409 ( -4.926 -2.844 -0.169) 5.690 5.115 ( 8.977 5.183 -0.764) 10.394 5.846 ( -15.580 -8.995 -0.399) 17.995 6.874 ( 2.974 1.717 -0.822) 3.531 7.572 ( -0.700 -0.404 0.841) 1.167 7.715 ( 0.907 0.524 0.320) 1.095 10.491 ( 0.709 0.409 2.672) 2.795======================= Grid point 1100 (192/213) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.163 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 5.247 ( -0.000 -0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 10.498 ( 0.000 0.000 0.000) 0.000======================= Grid point 1120 (193/213) =======================q-point: ( 0.06 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.892 ( 3.319 5.749 0.000) 6.639 1.207 ( 15.688 27.173 0.000) 31.376 1.868 ( 23.961 41.502 0.000) 47.922 4.668 ( 1.418 2.456 0.000) 2.836 4.996 ( 8.741 15.141 0.000) 17.483 6.837 ( -1.150 -1.992 0.000) 2.301 7.557 ( 0.475 0.823 0.000) 0.951 8.468 ( 20.004 34.649 0.000) 40.009 11.152 ( -17.736 -30.719 0.000) 35.472======================= Grid point 1122 (194/213) =======================q-point: ( 0.12 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( 9.768 10.450 0.138) 14.305 1.772 ( 17.674 26.379 -0.021) 31.752 2.709 ( 29.985 31.160 -0.080) 43.244 4.715 ( -0.884 5.512 -0.186) 5.585 5.345 ( 15.511 10.944 -0.673) 18.995 6.792 ( -1.564 -1.874 -0.014) 2.441 7.578 ( 0.803 1.042 -0.313) 1.352 9.129 ( 17.748 24.511 -2.970) 30.407 10.444 ( -24.807 -31.673 4.287) 40.459======================= Grid point 1124 (195/213) =======================q-point: ( 0.19 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 15.324 13.135 0.674) 20.194 2.324 ( 16.001 25.539 0.223) 30.138 3.495 ( 29.289 22.731 -0.138) 37.075 4.741 ( -3.654 7.116 -0.374) 8.008 5.716 ( 17.493 4.708 -0.885) 18.137 6.753 ( -0.938 -1.190 -0.099) 1.519 7.605 ( 1.013 1.155 -0.047) 1.537 9.250 ( -26.418 -4.534 -10.986) 28.969 9.992 ( 8.694 -9.490 13.747) 18.831======================= Grid point 1126 (196/213) =======================q-point: ( 0.25 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.860 ( 18.863 14.194 1.569) 23.659 2.826 ( 13.117 24.232 0.636) 27.562 4.156 ( 24.761 15.284 -0.235) 29.099 4.727 ( -6.253 7.217 -0.371) 9.556 6.013 ( 14.696 -2.748 -0.900) 14.978 6.742 ( 0.515 -0.254 -0.343) 0.669 7.632 ( 1.027 0.454 0.317) 1.167 8.556 ( -35.029 -10.155 -3.868) 36.676 10.188 ( 13.087 -2.717 8.147) 15.653======================= Grid point 1128 (197/213) =======================q-point: ( 0.31 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.343 ( 20.145 13.906 2.361) 24.592 3.257 ( 9.712 22.453 0.981) 24.484 4.606 ( 6.077 4.606 -0.218) 7.629 4.707 ( 3.473 10.360 -0.390) 10.933 6.126 ( 4.994 -11.048 -0.953) 12.161 6.763 ( 1.890 0.105 -0.805) 2.056 7.630 ( -0.413 -3.626 0.533) 3.688 7.996 ( -22.808 3.455 -0.455) 23.072 10.334 ( 8.794 -5.583 5.645) 11.847======================= Grid point 1130 (198/213) =======================q-point: ( 0.38 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.805 ( 17.511 11.439 2.404) 21.054 3.604 ( 5.608 20.216 0.992) 21.003 4.536 ( -9.019 3.277 -0.052) 9.596 4.987 ( 11.100 5.002 -0.715) 12.196 5.955 ( -8.474 -13.852 -0.625) 16.250 6.810 ( 3.834 -0.829 -0.944) 4.034 7.562 ( -0.711 -3.689 0.871) 3.856 7.836 ( -8.150 10.701 0.270) 13.454 10.395 ( 6.179 -7.470 3.625) 10.350======================= Grid point 1132 (199/213) =======================q-point: ( 0.44 0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.120 ( 7.546 5.080 1.108) 9.164 3.832 ( -1.610 16.568 0.477) 16.653 4.421 ( -6.894 3.643 -0.061) 7.797 5.167 ( 7.092 -0.749 -0.609) 7.157 5.677 ( -8.307 -5.882 0.009) 10.179 6.860 ( 3.513 -3.001 -0.408) 4.639 7.547 ( 1.468 -2.258 0.408) 2.724 7.828 ( -5.579 9.851 0.103) 11.322 10.411 ( 5.096 -8.219 1.283) 9.756======================= Grid point 1154 (200/213) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( 9.455 16.376 0.000) 18.909 2.333 ( 16.597 28.747 0.000) 33.194 3.338 ( 17.993 31.165 0.000) 35.987 4.838 ( 3.403 5.895 0.000) 6.807 5.555 ( 5.764 9.984 0.000) 11.528 6.756 ( -0.939 -1.626 0.000) 1.878 7.602 ( 0.759 1.314 0.000) 1.518 9.574 ( 10.188 17.647 0.000) 20.377 9.753 ( -20.043 -34.716 -0.000) 40.087======================= Grid point 1156 (201/213) =======================q-point: ( 0.19 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.729 ( 14.038 17.240 0.555) 22.239 2.889 ( 13.369 29.882 0.189) 32.737 3.928 ( 20.053 20.310 -0.081) 28.541 4.924 ( -3.360 10.503 -0.158) 11.028 5.737 ( 10.587 -2.426 -0.311) 10.866 6.734 ( -0.135 -0.694 -0.107) 0.715 7.624 ( 0.479 0.448 0.089) 0.662 9.029 ( -29.937 -15.505 -3.959) 33.945 9.898 ( 14.536 -1.266 5.544) 15.609======================= Grid point 1158 (202/213) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.171 ( 16.986 16.830 1.352) 23.950 3.379 ( 8.469 30.213 0.446) 31.381 4.415 ( 17.757 10.442 -0.202) 20.601 4.929 ( -8.950 12.459 -0.119) 15.340 5.853 ( 10.732 -12.247 -0.430) 16.289 6.737 ( 0.955 -0.248 -0.392) 1.061 7.611 ( -1.042 -2.978 0.279) 3.167 8.457 ( -25.546 -0.148 -1.675) 25.601 10.072 ( 11.651 -8.481 4.662) 15.146======================= Grid point 1160 (203/213) =======================q-point: ( 0.31 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( 17.186 14.898 1.883) 22.822 3.780 ( 3.729 29.011 0.561) 29.255 4.694 ( 2.676 4.031 -0.118) 4.840 4.915 ( -1.798 9.655 -0.253) 9.824 5.846 ( 3.879 -14.646 -0.462) 15.158 6.753 ( 1.503 -1.292 -0.725) 2.110 7.535 ( -1.630 -5.466 0.623) 5.738 8.168 ( -15.565 11.665 -0.408) 19.455 10.148 ( 9.788 -12.618 3.609) 16.372======================= Grid point 1162 (204/213) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1028Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.022 ( 12.009 10.254 1.533) 15.866 4.082 ( -1.153 26.603 0.391) 26.631 4.629 ( -10.821 5.347 0.177) 12.071 5.032 ( 6.456 -1.047 -0.741) 6.582 5.725 ( -3.573 -7.052 -0.103) 7.906 6.764 ( 2.803 -3.717 -0.591) 4.693 7.483 ( 1.591 -4.732 0.604) 5.028 8.089 ( -10.000 14.040 -0.096) 17.237 10.172 ( 8.928 -14.404 2.032) 17.068======================= Grid point 1164 (205/213) =======================q-point: ( 0.44 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.189 ( -1.148 1.989 0.000) 2.296 4.229 ( -12.597 21.819 0.000) 25.195 4.533 ( -4.123 7.141 0.000) 8.246 5.082 ( 3.784 -6.553 0.000) 7.567 5.648 ( -1.211 2.098 0.000) 2.422 6.771 ( 3.118 -5.400 0.000) 6.235 7.477 ( 2.728 -4.725 0.000) 5.456 8.075 ( -8.254 14.296 0.000) 16.508 10.176 ( 8.609 -14.911 0.000) 17.218======================= Grid point 1190 (206/213) =======================q-point: ( 0.19 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.106 ( 11.726 20.311 0.000) 23.453 3.478 ( 16.411 28.424 0.000) 32.821 4.294 ( 9.335 16.169 0.000) 18.670 5.125 ( 4.912 8.509 0.000) 9.825 5.642 ( -3.458 -5.989 0.000) 6.916 6.727 ( 0.018 0.032 0.000) 0.037 7.605 ( -1.573 -2.725 0.000) 3.146 8.722 ( -7.928 -13.731 0.000) 15.856 9.887 ( -0.249 -0.431 0.000) 0.497======================= Grid point 1192 (207/213) =======================q-point: ( 0.25 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.526 ( 13.926 18.495 0.711) 23.163 3.995 ( 8.495 30.692 0.166) 31.846 4.572 ( 10.424 5.478 -0.166) 11.777 5.192 ( -11.321 12.651 0.194) 16.978 5.572 ( 9.299 -14.363 -0.290) 17.113 6.728 ( 0.184 -0.881 -0.263) 0.937 7.515 ( -2.991 -6.249 0.226) 6.932 8.512 ( -10.994 4.523 -0.608) 11.903 9.873 ( 5.116 -10.759 1.827) 12.052======================= Grid point 1194 (208/213) =======================q-point: ( 0.31 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.930 ( 12.625 14.794 1.066) 19.478 4.365 ( 0.548 27.547 0.135) 27.553 4.765 ( 5.803 4.129 -0.240) 7.126 5.035 ( -11.129 0.421 0.119) 11.138 5.642 ( 6.768 -3.371 -0.229) 7.564 6.706 ( -0.223 -3.539 -0.445) 3.574 7.412 ( -0.531 -6.863 0.467) 6.899 8.416 ( -10.682 12.623 -0.435) 16.542 9.854 ( 8.351 -16.201 1.794) 18.315======================= Grid point 1196 (209/213) =======================q-point: ( 0.38 0.19 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.208 ( 4.565 8.149 0.566) 9.357 4.582 ( -0.319 17.665 -0.221) 17.669 4.752 ( -14.529 9.438 0.468) 17.332 4.961 ( 3.594 -2.754 -0.410) 4.547 5.702 ( -0.235 3.454 0.001) 3.462 6.666 ( 1.823 -5.971 -0.222) 6.248 7.367 ( 2.904 -6.831 0.244) 7.427 8.380 ( -9.594 14.979 -0.157) 17.789 9.842 ( 10.071 -18.107 0.721) 20.732======================= Grid point 1224 (210/213) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.893 ( 10.279 17.804 0.000) 20.558 4.568 ( 14.482 25.083 0.000) 28.964 4.647 ( 1.800 3.118 0.000) 3.601 5.213 ( -6.988 -12.104 0.000) 13.977 5.509 ( 5.684 9.846 0.000) 11.369 6.692 ( -1.708 -2.958 0.000) 3.416 7.380 ( -3.910 -6.772 0.000) 7.820 8.603 ( 2.345 4.061 0.000) 4.689 9.668 ( -5.296 -9.173 0.000) 10.592======================= Grid point 1226 (211/213) =======================q-point: ( 0.31 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1024Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.205 ( 7.255 12.167 0.317) 14.170 4.673 ( -0.250 3.205 -0.079) 3.215 4.888 ( -1.330 -4.666 -0.143) 4.854 5.092 ( -0.795 20.384 0.162) 20.400 5.697 ( 5.400 5.721 -0.050) 7.867 6.608 ( -2.195 -6.138 -0.139) 6.520 7.268 ( -0.516 -7.181 0.160) 7.202 8.663 ( -4.837 12.149 -0.243) 13.079 9.525 ( 3.671 -16.233 0.546) 16.651======================= Grid point 1228 (212/213) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 522Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.338 ( -2.690 4.659 0.000) 5.379 4.701 ( -0.426 0.738 0.000) 0.852 4.789 ( 1.879 -3.255 0.000) 3.759 5.238 ( -12.293 21.292 0.000) 24.585 5.779 ( -1.208 2.092 0.000) 2.416 6.544 ( 3.118 -5.401 0.000) 6.237 7.227 ( 3.693 -6.397 0.000) 7.386 8.681 ( -8.614 14.920 0.000) 17.228 9.476 ( 10.247 -17.749 0.000) 20.494======================= Grid point 1260 (213/213) =======================q-point: ( 0.31 0.31 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 520Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.386 ( 2.953 5.115 0.000) 5.907 4.697 ( 0.538 0.932 0.000) 1.077 4.759 ( -2.900 -5.023 0.000) 5.800 5.512 ( 9.456 16.378 0.000) 18.911 5.762 ( -0.499 -0.864 0.000) 0.998 6.486 ( -2.687 -4.654 0.000) 5.374 7.154 ( -1.952 -3.382 0.000) 3.905 8.898 ( 6.184 10.711 0.000) 12.368 9.228 ( -7.199 -12.469 0.000) 14.398=================== 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 3/18432 10.0 78.352 78.352 3.353 0.000 -0.000 -0.000 3/18432 20.0 135.099 135.099 2.155 0.000 -0.000 -0.000 3/18432 30.0 138.429 138.429 1.607 0.000 -0.000 -0.000 3/18432 40.0 117.987 117.987 1.243 0.000 -0.000 -0.000 3/18432 50.0 93.981 93.981 0.983 0.000 -0.000 -0.000 3/18432 60.0 74.348 74.348 0.800 0.000 -0.000 -0.000 3/18432 70.0 59.835 59.835 0.673 0.000 -0.000 -0.000 3/18432 80.0 49.314 49.314 0.585 0.000 -0.000 -0.000 3/18432 90.0 41.604 41.604 0.521 0.000 -0.000 -0.000 3/18432 100.0 35.833 35.833 0.473 0.000 -0.000 -0.000 3/18432 110.0 31.409 31.409 0.436 0.000 -0.000 -0.000 3/18432 120.0 27.937 27.937 0.407 0.000 -0.000 -0.000 3/18432 130.0 25.154 25.154 0.383 0.000 -0.000 -0.000 3/18432 140.0 22.880 22.880 0.362 0.000 -0.000 -0.000 3/18432 150.0 20.990 20.990 0.344 0.000 -0.000 -0.000 3/18432 160.0 19.396 19.396 0.328 0.000 -0.000 -0.000 3/18432 170.0 18.034 18.034 0.313 0.000 -0.000 -0.000 3/18432 180.0 16.857 16.857 0.300 0.000 -0.000 -0.000 3/18432 190.0 15.829 15.829 0.288 0.000 -0.000 -0.000 3/18432 200.0 14.925 14.925 0.277 0.000 -0.000 -0.000 3/18432 210.0 14.121 14.121 0.266 0.000 -0.000 -0.000 3/18432 220.0 13.403 13.403 0.257 0.000 -0.000 -0.000 3/18432 230.0 12.757 12.757 0.248 0.000 -0.000 -0.000 3/18432 240.0 12.173 12.173 0.240 0.000 -0.000 -0.000 3/18432 250.0 11.641 11.641 0.232 0.000 -0.000 -0.000 3/18432 260.0 11.156 11.156 0.224 0.000 -0.000 -0.000 3/18432 270.0 10.711 10.711 0.217 0.000 -0.000 -0.000 3/18432 280.0 10.301 10.301 0.211 0.000 -0.000 -0.000 3/18432 290.0 9.922 9.922 0.205 0.000 -0.000 -0.000 3/18432 300.0 9.571 9.571 0.199 0.000 -0.000 -0.000 3/18432 310.0 9.245 9.245 0.193 0.000 -0.000 -0.000 3/18432 320.0 8.940 8.940 0.188 0.000 -0.000 -0.000 3/18432 330.0 8.656 8.656 0.183 0.000 -0.000 -0.000 3/18432 340.0 8.390 8.390 0.178 0.000 -0.000 -0.000 3/18432 350.0 8.140 8.140 0.174 0.000 -0.000 -0.000 3/18432 360.0 7.904 7.904 0.169 0.000 -0.000 -0.000 3/18432 370.0 7.683 7.683 0.165 0.000 -0.000 -0.000 3/18432 380.0 7.473 7.473 0.161 0.000 -0.000 -0.000 3/18432 390.0 7.275 7.275 0.158 0.000 -0.000 -0.000 3/18432 400.0 7.088 7.088 0.154 0.000 -0.000 -0.000 3/18432 410.0 6.910 6.910 0.151 0.000 -0.000 -0.000 3/18432 420.0 6.740 6.740 0.147 0.000 -0.000 -0.000 3/18432 430.0 6.580 6.580 0.144 0.000 -0.000 -0.000 3/18432 440.0 6.426 6.426 0.141 0.000 -0.000 -0.000 3/18432 450.0 6.280 6.280 0.138 0.000 -0.000 -0.000 3/18432 460.0 6.141 6.141 0.135 0.000 -0.000 -0.000 3/18432 470.0 6.007 6.007 0.133 0.000 -0.000 -0.000 3/18432 480.0 5.880 5.880 0.130 0.000 -0.000 -0.000 3/18432 490.0 5.757 5.757 0.128 0.000 -0.000 -0.000 3/18432 500.0 5.640 5.640 0.125 0.000 -0.000 -0.000 3/18432 510.0 5.528 5.528 0.123 0.000 -0.000 -0.000 3/18432 520.0 5.420 5.420 0.121 0.000 -0.000 -0.000 3/18432 530.0 5.316 5.316 0.119 0.000 -0.000 -0.000 3/18432 540.0 5.216 5.216 0.117 0.000 -0.000 -0.000 3/18432 550.0 5.120 5.120 0.115 0.000 -0.000 -0.000 3/18432 560.0 5.027 5.027 0.113 0.000 -0.000 -0.000 3/18432 570.0 4.938 4.938 0.111 0.000 -0.000 -0.000 3/18432 580.0 4.852 4.852 0.109 0.000 -0.000 -0.000 3/18432 590.0 4.769 4.769 0.107 0.000 -0.000 -0.000 3/18432 600.0 4.688 4.688 0.105 0.000 -0.000 -0.000 3/18432 610.0 4.611 4.611 0.104 0.000 -0.000 -0.000 3/18432 620.0 4.536 4.536 0.102 0.000 -0.000 -0.000 3/18432 630.0 4.463 4.463 0.101 0.000 -0.000 -0.000 3/18432 640.0 4.393 4.393 0.099 0.000 -0.000 -0.000 3/18432 650.0 4.324 4.324 0.098 0.000 -0.000 -0.000 3/18432 660.0 4.258 4.258 0.096 0.000 -0.000 -0.000 3/18432 670.0 4.194 4.194 0.095 0.000 -0.000 -0.000 3/18432 680.0 4.132 4.132 0.094 0.000 -0.000 -0.000 3/18432 690.0 4.072 4.072 0.092 0.000 -0.000 -0.000 3/18432 700.0 4.013 4.013 0.091 0.000 -0.000 -0.000 3/18432 710.0 3.956 3.956 0.090 0.000 -0.000 -0.000 3/18432 720.0 3.901 3.901 0.089 0.000 -0.000 -0.000 3/18432 730.0 3.847 3.847 0.087 0.000 -0.000 -0.000 3/18432 740.0 3.795 3.795 0.086 0.000 -0.000 -0.000 3/18432 750.0 3.744 3.744 0.085 0.000 -0.000 -0.000 3/18432 760.0 3.695 3.695 0.084 0.000 -0.000 -0.000 3/18432 770.0 3.647 3.647 0.083 0.000 -0.000 -0.000 3/18432 780.0 3.600 3.600 0.082 0.000 -0.000 -0.000 3/18432 790.0 3.554 3.554 0.081 0.000 -0.000 -0.000 3/18432 800.0 3.509 3.509 0.080 0.000 -0.000 -0.000 3/18432 810.0 3.466 3.466 0.079 0.000 -0.000 -0.000 3/18432 820.0 3.423 3.423 0.078 0.000 -0.000 -0.000 3/18432 830.0 3.382 3.382 0.077 0.000 -0.000 -0.000 3/18432 840.0 3.342 3.342 0.076 0.000 -0.000 -0.000 3/18432 850.0 3.302 3.302 0.075 0.000 -0.000 -0.000 3/18432 860.0 3.264 3.264 0.075 0.000 -0.000 -0.000 3/18432 870.0 3.226 3.226 0.074 0.000 -0.000 -0.000 3/18432 880.0 3.189 3.189 0.073 0.000 -0.000 -0.000 3/18432 890.0 3.153 3.153 0.072 0.000 -0.000 -0.000 3/18432 900.0 3.118 3.118 0.071 0.000 -0.000 -0.000 3/18432 910.0 3.084 3.084 0.071 0.000 -0.000 -0.000 3/18432 920.0 3.050 3.050 0.070 0.000 -0.000 -0.000 3/18432 930.0 3.017 3.017 0.069 0.000 -0.000 -0.000 3/18432 940.0 2.985 2.985 0.068 0.000 -0.000 -0.000 3/18432 950.0 2.954 2.954 0.068 0.000 -0.000 -0.000 3/18432 960.0 2.923 2.923 0.067 0.000 -0.000 -0.000 3/18432 970.0 2.893 2.893 0.066 0.000 -0.000 -0.000 3/18432 980.0 2.863 2.863 0.066 0.000 -0.000 -0.000 3/18432 990.0 2.834 2.834 0.065 0.000 -0.000 -0.000 3/18432 1000.0 2.806 2.806 0.064 0.000 -0.000 -0.000 3/18432Thermal conductivity related properties were written into "kappa-m16168.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:51:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | 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