# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/4293d3cb-8327-4146-b097-b97c72a8524e/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 FeBr2 / P-3m1 (164) / materials id 22880](https://mdr.nims.go.jp/datasets/718b9d1f-ada6-45ca-b73b-160ccb43d0dc) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:11:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [4 4 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 3.530762538107531 0.000000000000000 0.000000000000000 b -1.765381269053766 3.057730052731544 0.000000000000000 c 0.000000000000000 0.000000000000000 5.825353890000000Atomic positions (fractional): *1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 *2 Br 0.66666666666667 0.33333333333333 0.78190387524602 79.904 3 Br 0.33333333333333 0.66666666666667 0.21809612475398 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.530762538107531 0.000000000000000 0.000000000000000 b -1.765381269053766 3.057730052731544 0.000000000000000 c 0.000000000000000 0.000000000000000 5.825353890000000Atomic positions (fractional): *1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 1 *2 Br 0.66666666666667 0.33333333333333 0.78190387524602 79.904 > 2 3 Br 0.33333333333333 0.66666666666667 0.21809612475398 79.904 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 14.123050152430125 0.000000000000000 0.000000000000000 b -7.061525076215064 12.230920210926175 0.000000000000000 c 0.000000000000000 0.000000000000000 17.476061670000000Atomic positions (fractional): *1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 1 2 Fe 0.25000000000000 0.00000000000000 0.00000000000000 55.845 > 1 3 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 1 4 Fe 0.75000000000000 0.00000000000000 0.00000000000000 55.845 > 1 5 Fe 0.00000000000000 0.25000000000000 0.00000000000000 55.845 > 1 6 Fe 0.25000000000000 0.25000000000000 0.00000000000000 55.845 > 1 7 Fe 0.50000000000000 0.25000000000000 0.00000000000000 55.845 > 1 8 Fe 0.75000000000000 0.25000000000000 0.00000000000000 55.845 > 1 9 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 1 10 Fe 0.25000000000000 0.50000000000000 0.00000000000000 55.845 > 1 11 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 1 12 Fe 0.75000000000000 0.50000000000000 0.00000000000000 55.845 > 1 13 Fe 0.00000000000000 0.75000000000000 0.00000000000000 55.845 > 1 14 Fe 0.25000000000000 0.75000000000000 0.00000000000000 55.845 > 1 15 Fe 0.50000000000000 0.75000000000000 0.00000000000000 55.845 > 1 16 Fe 0.75000000000000 0.75000000000000 0.00000000000000 55.845 > 1 17 Fe 0.00000000000000 0.00000000000000 0.33333333333333 55.845 > 1 18 Fe 0.25000000000000 0.00000000000000 0.33333333333333 55.845 > 1 19 Fe 0.50000000000000 0.00000000000000 0.33333333333333 55.845 > 1 20 Fe 0.75000000000000 0.00000000000000 0.33333333333333 55.845 > 1 21 Fe 0.00000000000000 0.25000000000000 0.33333333333333 55.845 > 1 22 Fe 0.25000000000000 0.25000000000000 0.33333333333333 55.845 > 1 23 Fe 0.50000000000000 0.25000000000000 0.33333333333333 55.845 > 1 24 Fe 0.75000000000000 0.25000000000000 0.33333333333333 55.845 > 1 25 Fe 0.00000000000000 0.50000000000000 0.33333333333333 55.845 > 1 26 Fe 0.25000000000000 0.50000000000000 0.33333333333333 55.845 > 1 27 Fe 0.50000000000000 0.50000000000000 0.33333333333333 55.845 > 1 28 Fe 0.75000000000000 0.50000000000000 0.33333333333333 55.845 > 1 29 Fe 0.00000000000000 0.75000000000000 0.33333333333333 55.845 > 1 30 Fe 0.25000000000000 0.75000000000000 0.33333333333333 55.845 > 1 31 Fe 0.50000000000000 0.75000000000000 0.33333333333333 55.845 > 1 32 Fe 0.75000000000000 0.75000000000000 0.33333333333333 55.845 > 1 33 Fe 0.00000000000000 0.00000000000000 0.66666666666667 55.845 > 1 34 Fe 0.25000000000000 0.00000000000000 0.66666666666667 55.845 > 1 35 Fe 0.50000000000000 0.00000000000000 0.66666666666667 55.845 > 1 36 Fe 0.75000000000000 0.00000000000000 0.66666666666667 55.845 > 1 37 Fe 0.00000000000000 0.25000000000000 0.66666666666667 55.845 > 1 38 Fe 0.25000000000000 0.25000000000000 0.66666666666667 55.845 > 1 39 Fe 0.50000000000000 0.25000000000000 0.66666666666667 55.845 > 1 40 Fe 0.75000000000000 0.25000000000000 0.66666666666667 55.845 > 1 41 Fe 0.00000000000000 0.50000000000000 0.66666666666667 55.845 > 1 42 Fe 0.25000000000000 0.50000000000000 0.66666666666667 55.845 > 1 43 Fe 0.50000000000000 0.50000000000000 0.66666666666667 55.845 > 1 44 Fe 0.75000000000000 0.50000000000000 0.66666666666667 55.845 > 1 45 Fe 0.00000000000000 0.75000000000000 0.66666666666667 55.845 > 1 46 Fe 0.25000000000000 0.75000000000000 0.66666666666667 55.845 > 1 47 Fe 0.50000000000000 0.75000000000000 0.66666666666667 55.845 > 1 48 Fe 0.75000000000000 0.75000000000000 0.66666666666667 55.845 > 1 *49 Br 0.16666666666667 0.08333333333333 0.26063462508201 79.904 > 2 50 Br 0.41666666666667 0.08333333333333 0.26063462508201 79.904 > 2 51 Br 0.66666666666667 0.08333333333333 0.26063462508201 79.904 > 2 52 Br 0.91666666666667 0.08333333333333 0.26063462508201 79.904 > 2 53 Br 0.16666666666667 0.33333333333333 0.26063462508201 79.904 > 2 54 Br 0.41666666666667 0.33333333333333 0.26063462508201 79.904 > 2 55 Br 0.66666666666667 0.33333333333333 0.26063462508201 79.904 > 2 56 Br 0.91666666666667 0.33333333333333 0.26063462508201 79.904 > 2 57 Br 0.16666666666667 0.58333333333333 0.26063462508201 79.904 > 2 58 Br 0.41666666666667 0.58333333333333 0.26063462508201 79.904 > 2 59 Br 0.66666666666667 0.58333333333333 0.26063462508201 79.904 > 2 60 Br 0.91666666666667 0.58333333333333 0.26063462508201 79.904 > 2 61 Br 0.16666666666667 0.83333333333333 0.26063462508201 79.904 > 2 62 Br 0.41666666666667 0.83333333333333 0.26063462508201 79.904 > 2 63 Br 0.66666666666667 0.83333333333333 0.26063462508201 79.904 > 2 64 Br 0.91666666666667 0.83333333333333 0.26063462508201 79.904 > 2 65 Br 0.16666666666667 0.08333333333333 0.59396795841534 79.904 > 2 66 Br 0.41666666666667 0.08333333333333 0.59396795841534 79.904 > 2 67 Br 0.66666666666667 0.08333333333333 0.59396795841534 79.904 > 2 68 Br 0.91666666666667 0.08333333333333 0.59396795841534 79.904 > 2 69 Br 0.16666666666667 0.33333333333333 0.59396795841534 79.904 > 2 70 Br 0.41666666666667 0.33333333333333 0.59396795841534 79.904 > 2 71 Br 0.66666666666667 0.33333333333333 0.59396795841534 79.904 > 2 72 Br 0.91666666666667 0.33333333333333 0.59396795841534 79.904 > 2 73 Br 0.16666666666667 0.58333333333333 0.59396795841534 79.904 > 2 74 Br 0.41666666666667 0.58333333333333 0.59396795841534 79.904 > 2 75 Br 0.66666666666667 0.58333333333333 0.59396795841534 79.904 > 2 76 Br 0.91666666666667 0.58333333333333 0.59396795841534 79.904 > 2 77 Br 0.16666666666667 0.83333333333333 0.59396795841534 79.904 > 2 78 Br 0.41666666666667 0.83333333333333 0.59396795841534 79.904 > 2 79 Br 0.66666666666667 0.83333333333333 0.59396795841534 79.904 > 2 80 Br 0.91666666666667 0.83333333333333 0.59396795841534 79.904 > 2 81 Br 0.16666666666667 0.08333333333333 0.92730129174867 79.904 > 2 82 Br 0.41666666666667 0.08333333333333 0.92730129174867 79.904 > 2 83 Br 0.66666666666667 0.08333333333333 0.92730129174867 79.904 > 2 84 Br 0.91666666666667 0.08333333333333 0.92730129174867 79.904 > 2 85 Br 0.16666666666667 0.33333333333333 0.92730129174867 79.904 > 2 86 Br 0.41666666666667 0.33333333333333 0.92730129174867 79.904 > 2 87 Br 0.66666666666667 0.33333333333333 0.92730129174867 79.904 > 2 88 Br 0.91666666666667 0.33333333333333 0.92730129174867 79.904 > 2 89 Br 0.16666666666667 0.58333333333333 0.92730129174867 79.904 > 2 90 Br 0.41666666666667 0.58333333333333 0.92730129174867 79.904 > 2 91 Br 0.66666666666667 0.58333333333333 0.92730129174867 79.904 > 2 92 Br 0.91666666666667 0.58333333333333 0.92730129174867 79.904 > 2 93 Br 0.16666666666667 0.83333333333333 0.92730129174867 79.904 > 2 94 Br 0.41666666666667 0.83333333333333 0.92730129174867 79.904 > 2 95 Br 0.66666666666667 0.83333333333333 0.92730129174867 79.904 > 2 96 Br 0.91666666666667 0.83333333333333 0.92730129174867 79.904 > 2 97 Br 0.08333333333333 0.16666666666667 0.07269870825133 79.904 > 3 98 Br 0.33333333333333 0.16666666666667 0.07269870825133 79.904 > 3 99 Br 0.58333333333333 0.16666666666667 0.07269870825133 79.904 > 3 100 Br 0.83333333333333 0.16666666666667 0.07269870825133 79.904 > 3 101 Br 0.08333333333333 0.41666666666667 0.07269870825133 79.904 > 3 102 Br 0.33333333333333 0.41666666666667 0.07269870825133 79.904 > 3 103 Br 0.58333333333333 0.41666666666667 0.07269870825133 79.904 > 3 104 Br 0.83333333333333 0.41666666666667 0.07269870825133 79.904 > 3 105 Br 0.08333333333333 0.66666666666667 0.07269870825133 79.904 > 3 106 Br 0.33333333333333 0.66666666666667 0.07269870825133 79.904 > 3 107 Br 0.58333333333333 0.66666666666667 0.07269870825133 79.904 > 3 108 Br 0.83333333333333 0.66666666666667 0.07269870825133 79.904 > 3 109 Br 0.08333333333333 0.91666666666667 0.07269870825133 79.904 > 3 110 Br 0.33333333333333 0.91666666666667 0.07269870825133 79.904 > 3 111 Br 0.58333333333333 0.91666666666667 0.07269870825133 79.904 > 3 112 Br 0.83333333333333 0.91666666666667 0.07269870825133 79.904 > 3 113 Br 0.08333333333333 0.16666666666667 0.40603204158466 79.904 > 3 114 Br 0.33333333333333 0.16666666666667 0.40603204158466 79.904 > 3 115 Br 0.58333333333333 0.16666666666667 0.40603204158466 79.904 > 3 116 Br 0.83333333333333 0.16666666666667 0.40603204158466 79.904 > 3 117 Br 0.08333333333333 0.41666666666667 0.40603204158466 79.904 > 3 118 Br 0.33333333333333 0.41666666666667 0.40603204158466 79.904 > 3 119 Br 0.58333333333333 0.41666666666667 0.40603204158466 79.904 > 3 120 Br 0.83333333333333 0.41666666666667 0.40603204158466 79.904 > 3 121 Br 0.08333333333333 0.66666666666667 0.40603204158466 79.904 > 3 122 Br 0.33333333333333 0.66666666666667 0.40603204158466 79.904 > 3 123 Br 0.58333333333333 0.66666666666667 0.40603204158466 79.904 > 3 124 Br 0.83333333333333 0.66666666666667 0.40603204158466 79.904 > 3 125 Br 0.08333333333333 0.91666666666667 0.40603204158466 79.904 > 3 126 Br 0.33333333333333 0.91666666666667 0.40603204158466 79.904 > 3 127 Br 0.58333333333333 0.91666666666667 0.40603204158466 79.904 > 3 128 Br 0.83333333333333 0.91666666666667 0.40603204158466 79.904 > 3 129 Br 0.08333333333333 0.16666666666667 0.73936537491799 79.904 > 3 130 Br 0.33333333333333 0.16666666666667 0.73936537491799 79.904 > 3 131 Br 0.58333333333333 0.16666666666667 0.73936537491799 79.904 > 3 132 Br 0.83333333333333 0.16666666666667 0.73936537491799 79.904 > 3 133 Br 0.08333333333333 0.41666666666667 0.73936537491799 79.904 > 3 134 Br 0.33333333333333 0.41666666666667 0.73936537491799 79.904 > 3 135 Br 0.58333333333333 0.41666666666667 0.73936537491799 79.904 > 3 136 Br 0.83333333333333 0.41666666666667 0.73936537491799 79.904 > 3 137 Br 0.08333333333333 0.66666666666667 0.73936537491799 79.904 > 3 138 Br 0.33333333333333 0.66666666666667 0.73936537491799 79.904 > 3 139 Br 0.58333333333333 0.66666666666667 0.73936537491799 79.904 > 3 140 Br 0.83333333333333 0.66666666666667 0.73936537491799 79.904 > 3 141 Br 0.08333333333333 0.91666666666667 0.73936537491799 79.904 > 3 142 Br 0.33333333333333 0.91666666666667 0.73936537491799 79.904 > 3 143 Br 0.58333333333333 0.91666666666667 0.73936537491799 79.904 > 3 144 Br 0.83333333333333 0.91666666666667 0.73936537491799 79.904 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 17.6636153 0.0000000 0.0000000 -0.0000000 17.6636153 0.0000000 0.0000000 0.0000000 9.6466263-------------------------- Born effective charges -------------------------- 1 Fe 0.8911142 0.0000000 0.0000000 -0.0000000 0.8911142 0.0000000 0.0000000 0.0000000 0.8572195 2 Br -0.4455571 -0.0000000 0.0000000 0.0000000 -0.4455571 0.0000000 0.0000000 0.0000000 -0.4286098 3 Br -0.4455571 -0.0000000 0.0000000 0.0000000 -0.4455571 0.0000000 0.0000000 0.0000000 -0.4286098----------------------------------------------------------------------------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: 178Finding 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): 0.010Solver_block: 80 / 80 - Time: 0.170Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.182--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 178Finding 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:11:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:11:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [4 4 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.530762538107531 0.000000000000000 0.000000000000000 b -1.765381269053766 3.057730052731544 0.000000000000000 c 0.000000000000000 0.000000000000000 5.825353890000000Atomic positions (fractional): 1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 2 Br 0.66666666666667 0.33333333333333 0.78190387524602 79.904 3 Br 0.33333333333333 0.66666666666667 0.21809612475398 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 14.123050152430125 0.000000000000000 0.000000000000000 b -7.061525076215064 12.230920210926175 0.000000000000000 c 0.000000000000000 0.000000000000000 17.476061670000000Atomic positions (fractional): 1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 1 2 Fe 0.25000000000000 0.00000000000000 0.00000000000000 55.845 > 1 3 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 1 4 Fe 0.75000000000000 0.00000000000000 0.00000000000000 55.845 > 1 5 Fe 0.00000000000000 0.25000000000000 0.00000000000000 55.845 > 1 6 Fe 0.25000000000000 0.25000000000000 0.00000000000000 55.845 > 1 7 Fe 0.50000000000000 0.25000000000000 0.00000000000000 55.845 > 1 8 Fe 0.75000000000000 0.25000000000000 0.00000000000000 55.845 > 1 9 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 1 10 Fe 0.25000000000000 0.50000000000000 0.00000000000000 55.845 > 1 11 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 1 12 Fe 0.75000000000000 0.50000000000000 0.00000000000000 55.845 > 1 13 Fe 0.00000000000000 0.75000000000000 0.00000000000000 55.845 > 1 14 Fe 0.25000000000000 0.75000000000000 0.00000000000000 55.845 > 1 15 Fe 0.50000000000000 0.75000000000000 0.00000000000000 55.845 > 1 16 Fe 0.75000000000000 0.75000000000000 0.00000000000000 55.845 > 1 17 Fe 0.00000000000000 0.00000000000000 0.33333333333333 55.845 > 1 18 Fe 0.25000000000000 0.00000000000000 0.33333333333333 55.845 > 1 19 Fe 0.50000000000000 0.00000000000000 0.33333333333333 55.845 > 1 20 Fe 0.75000000000000 0.00000000000000 0.33333333333333 55.845 > 1 21 Fe 0.00000000000000 0.25000000000000 0.33333333333333 55.845 > 1 22 Fe 0.25000000000000 0.25000000000000 0.33333333333333 55.845 > 1 23 Fe 0.50000000000000 0.25000000000000 0.33333333333333 55.845 > 1 24 Fe 0.75000000000000 0.25000000000000 0.33333333333333 55.845 > 1 25 Fe 0.00000000000000 0.50000000000000 0.33333333333333 55.845 > 1 26 Fe 0.25000000000000 0.50000000000000 0.33333333333333 55.845 > 1 27 Fe 0.50000000000000 0.50000000000000 0.33333333333333 55.845 > 1 28 Fe 0.75000000000000 0.50000000000000 0.33333333333333 55.845 > 1 29 Fe 0.00000000000000 0.75000000000000 0.33333333333333 55.845 > 1 30 Fe 0.25000000000000 0.75000000000000 0.33333333333333 55.845 > 1 31 Fe 0.50000000000000 0.75000000000000 0.33333333333333 55.845 > 1 32 Fe 0.75000000000000 0.75000000000000 0.33333333333333 55.845 > 1 33 Fe 0.00000000000000 0.00000000000000 0.66666666666667 55.845 > 1 34 Fe 0.25000000000000 0.00000000000000 0.66666666666667 55.845 > 1 35 Fe 0.50000000000000 0.00000000000000 0.66666666666667 55.845 > 1 36 Fe 0.75000000000000 0.00000000000000 0.66666666666667 55.845 > 1 37 Fe 0.00000000000000 0.25000000000000 0.66666666666667 55.845 > 1 38 Fe 0.25000000000000 0.25000000000000 0.66666666666667 55.845 > 1 39 Fe 0.50000000000000 0.25000000000000 0.66666666666667 55.845 > 1 40 Fe 0.75000000000000 0.25000000000000 0.66666666666667 55.845 > 1 41 Fe 0.00000000000000 0.50000000000000 0.66666666666667 55.845 > 1 42 Fe 0.25000000000000 0.50000000000000 0.66666666666667 55.845 > 1 43 Fe 0.50000000000000 0.50000000000000 0.66666666666667 55.845 > 1 44 Fe 0.75000000000000 0.50000000000000 0.66666666666667 55.845 > 1 45 Fe 0.00000000000000 0.75000000000000 0.66666666666667 55.845 > 1 46 Fe 0.25000000000000 0.75000000000000 0.66666666666667 55.845 > 1 47 Fe 0.50000000000000 0.75000000000000 0.66666666666667 55.845 > 1 48 Fe 0.75000000000000 0.75000000000000 0.66666666666667 55.845 > 1 49 Br 0.16666666666667 0.08333333333333 0.26063462508201 79.904 > 49 50 Br 0.41666666666667 0.08333333333333 0.26063462508201 79.904 > 49 51 Br 0.66666666666667 0.08333333333333 0.26063462508201 79.904 > 49 52 Br 0.91666666666667 0.08333333333333 0.26063462508201 79.904 > 49 53 Br 0.16666666666667 0.33333333333333 0.26063462508201 79.904 > 49 54 Br 0.41666666666667 0.33333333333333 0.26063462508201 79.904 > 49 55 Br 0.66666666666667 0.33333333333333 0.26063462508201 79.904 > 49 56 Br 0.91666666666667 0.33333333333333 0.26063462508201 79.904 > 49 57 Br 0.16666666666667 0.58333333333333 0.26063462508201 79.904 > 49 58 Br 0.41666666666667 0.58333333333333 0.26063462508201 79.904 > 49 59 Br 0.66666666666667 0.58333333333333 0.26063462508201 79.904 > 49 60 Br 0.91666666666667 0.58333333333333 0.26063462508201 79.904 > 49 61 Br 0.16666666666667 0.83333333333333 0.26063462508201 79.904 > 49 62 Br 0.41666666666667 0.83333333333333 0.26063462508201 79.904 > 49 63 Br 0.66666666666667 0.83333333333333 0.26063462508201 79.904 > 49 64 Br 0.91666666666667 0.83333333333333 0.26063462508201 79.904 > 49 65 Br 0.16666666666667 0.08333333333333 0.59396795841534 79.904 > 49 66 Br 0.41666666666667 0.08333333333333 0.59396795841534 79.904 > 49 67 Br 0.66666666666667 0.08333333333333 0.59396795841534 79.904 > 49 68 Br 0.91666666666667 0.08333333333333 0.59396795841534 79.904 > 49 69 Br 0.16666666666667 0.33333333333333 0.59396795841534 79.904 > 49 70 Br 0.41666666666667 0.33333333333333 0.59396795841534 79.904 > 49 71 Br 0.66666666666667 0.33333333333333 0.59396795841534 79.904 > 49 72 Br 0.91666666666667 0.33333333333333 0.59396795841534 79.904 > 49 73 Br 0.16666666666667 0.58333333333333 0.59396795841534 79.904 > 49 74 Br 0.41666666666667 0.58333333333333 0.59396795841534 79.904 > 49 75 Br 0.66666666666667 0.58333333333333 0.59396795841534 79.904 > 49 76 Br 0.91666666666667 0.58333333333333 0.59396795841534 79.904 > 49 77 Br 0.16666666666667 0.83333333333333 0.59396795841534 79.904 > 49 78 Br 0.41666666666667 0.83333333333333 0.59396795841534 79.904 > 49 79 Br 0.66666666666667 0.83333333333333 0.59396795841534 79.904 > 49 80 Br 0.91666666666667 0.83333333333333 0.59396795841534 79.904 > 49 81 Br 0.16666666666667 0.08333333333333 0.92730129174867 79.904 > 49 82 Br 0.41666666666667 0.08333333333333 0.92730129174867 79.904 > 49 83 Br 0.66666666666667 0.08333333333333 0.92730129174867 79.904 > 49 84 Br 0.91666666666667 0.08333333333333 0.92730129174867 79.904 > 49 85 Br 0.16666666666667 0.33333333333333 0.92730129174867 79.904 > 49 86 Br 0.41666666666667 0.33333333333333 0.92730129174867 79.904 > 49 87 Br 0.66666666666667 0.33333333333333 0.92730129174867 79.904 > 49 88 Br 0.91666666666667 0.33333333333333 0.92730129174867 79.904 > 49 89 Br 0.16666666666667 0.58333333333333 0.92730129174867 79.904 > 49 90 Br 0.41666666666667 0.58333333333333 0.92730129174867 79.904 > 49 91 Br 0.66666666666667 0.58333333333333 0.92730129174867 79.904 > 49 92 Br 0.91666666666667 0.58333333333333 0.92730129174867 79.904 > 49 93 Br 0.16666666666667 0.83333333333333 0.92730129174867 79.904 > 49 94 Br 0.41666666666667 0.83333333333333 0.92730129174867 79.904 > 49 95 Br 0.66666666666667 0.83333333333333 0.92730129174867 79.904 > 49 96 Br 0.91666666666667 0.83333333333333 0.92730129174867 79.904 > 49 97 Br 0.08333333333333 0.16666666666667 0.07269870825133 79.904 > 97 98 Br 0.33333333333333 0.16666666666667 0.07269870825133 79.904 > 97 99 Br 0.58333333333333 0.16666666666667 0.07269870825133 79.904 > 97 100 Br 0.83333333333333 0.16666666666667 0.07269870825133 79.904 > 97 101 Br 0.08333333333333 0.41666666666667 0.07269870825133 79.904 > 97 102 Br 0.33333333333333 0.41666666666667 0.07269870825133 79.904 > 97 103 Br 0.58333333333333 0.41666666666667 0.07269870825133 79.904 > 97 104 Br 0.83333333333333 0.41666666666667 0.07269870825133 79.904 > 97 105 Br 0.08333333333333 0.66666666666667 0.07269870825133 79.904 > 97 106 Br 0.33333333333333 0.66666666666667 0.07269870825133 79.904 > 97 107 Br 0.58333333333333 0.66666666666667 0.07269870825133 79.904 > 97 108 Br 0.83333333333333 0.66666666666667 0.07269870825133 79.904 > 97 109 Br 0.08333333333333 0.91666666666667 0.07269870825133 79.904 > 97 110 Br 0.33333333333333 0.91666666666667 0.07269870825133 79.904 > 97 111 Br 0.58333333333333 0.91666666666667 0.07269870825133 79.904 > 97 112 Br 0.83333333333333 0.91666666666667 0.07269870825133 79.904 > 97 113 Br 0.08333333333333 0.16666666666667 0.40603204158466 79.904 > 97 114 Br 0.33333333333333 0.16666666666667 0.40603204158466 79.904 > 97 115 Br 0.58333333333333 0.16666666666667 0.40603204158466 79.904 > 97 116 Br 0.83333333333333 0.16666666666667 0.40603204158466 79.904 > 97 117 Br 0.08333333333333 0.41666666666667 0.40603204158466 79.904 > 97 118 Br 0.33333333333333 0.41666666666667 0.40603204158466 79.904 > 97 119 Br 0.58333333333333 0.41666666666667 0.40603204158466 79.904 > 97 120 Br 0.83333333333333 0.41666666666667 0.40603204158466 79.904 > 97 121 Br 0.08333333333333 0.66666666666667 0.40603204158466 79.904 > 97 122 Br 0.33333333333333 0.66666666666667 0.40603204158466 79.904 > 97 123 Br 0.58333333333333 0.66666666666667 0.40603204158466 79.904 > 97 124 Br 0.83333333333333 0.66666666666667 0.40603204158466 79.904 > 97 125 Br 0.08333333333333 0.91666666666667 0.40603204158466 79.904 > 97 126 Br 0.33333333333333 0.91666666666667 0.40603204158466 79.904 > 97 127 Br 0.58333333333333 0.91666666666667 0.40603204158466 79.904 > 97 128 Br 0.83333333333333 0.91666666666667 0.40603204158466 79.904 > 97 129 Br 0.08333333333333 0.16666666666667 0.73936537491799 79.904 > 97 130 Br 0.33333333333333 0.16666666666667 0.73936537491799 79.904 > 97 131 Br 0.58333333333333 0.16666666666667 0.73936537491799 79.904 > 97 132 Br 0.83333333333333 0.16666666666667 0.73936537491799 79.904 > 97 133 Br 0.08333333333333 0.41666666666667 0.73936537491799 79.904 > 97 134 Br 0.33333333333333 0.41666666666667 0.73936537491799 79.904 > 97 135 Br 0.58333333333333 0.41666666666667 0.73936537491799 79.904 > 97 136 Br 0.83333333333333 0.41666666666667 0.73936537491799 79.904 > 97 137 Br 0.08333333333333 0.66666666666667 0.73936537491799 79.904 > 97 138 Br 0.33333333333333 0.66666666666667 0.73936537491799 79.904 > 97 139 Br 0.58333333333333 0.66666666666667 0.73936537491799 79.904 > 97 140 Br 0.83333333333333 0.66666666666667 0.73936537491799 79.904 > 97 141 Br 0.08333333333333 0.91666666666667 0.73936537491799 79.904 > 97 142 Br 0.33333333333333 0.91666666666667 0.73936537491799 79.904 > 97 143 Br 0.58333333333333 0.91666666666667 0.73936537491799 79.904 > 97 144 Br 0.83333333333333 0.91666666666667 0.73936537491799 79.904 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 17.6636153 0.0000000 0.0000000 -0.0000000 17.6636153 0.0000000 0.0000000 0.0000000 9.6466263-------------------------- Born effective charges -------------------------- 1 Fe 0.8911142 0.0000000 0.0000000 -0.0000000 0.8911142 0.0000000 0.0000000 0.0000000 0.8572195 2 Br -0.4455571 -0.0000000 0.0000000 0.0000000 -0.4455571 0.0000000 0.0000000 0.0000000 -0.4286098 3 Br -0.4455571 -0.0000000 0.0000000 0.0000000 -0.4455571 0.0000000 0.0000000 0.0000000 -0.4286098----------------------------------------------------------------------------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 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:11:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:11:59]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [4 4 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.530762538107531 0.000000000000000 0.000000000000000 b -1.765381269053766 3.057730052731544 0.000000000000000 c 0.000000000000000 0.000000000000000 5.825353890000000Atomic positions (fractional): 1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 2 Br 0.66666666666667 0.33333333333333 0.78190387524602 79.904 3 Br 0.33333333333333 0.66666666666667 0.21809612475398 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 14.123050152430125 0.000000000000000 0.000000000000000 b -7.061525076215064 12.230920210926175 0.000000000000000 c 0.000000000000000 0.000000000000000 17.476061670000000Atomic positions (fractional): 1 Fe 0.00000000000000 0.00000000000000 0.00000000000000 55.845 > 1 2 Fe 0.25000000000000 0.00000000000000 0.00000000000000 55.845 > 1 3 Fe 0.50000000000000 0.00000000000000 0.00000000000000 55.845 > 1 4 Fe 0.75000000000000 0.00000000000000 0.00000000000000 55.845 > 1 5 Fe 0.00000000000000 0.25000000000000 0.00000000000000 55.845 > 1 6 Fe 0.25000000000000 0.25000000000000 0.00000000000000 55.845 > 1 7 Fe 0.50000000000000 0.25000000000000 0.00000000000000 55.845 > 1 8 Fe 0.75000000000000 0.25000000000000 0.00000000000000 55.845 > 1 9 Fe 0.00000000000000 0.50000000000000 0.00000000000000 55.845 > 1 10 Fe 0.25000000000000 0.50000000000000 0.00000000000000 55.845 > 1 11 Fe 0.50000000000000 0.50000000000000 0.00000000000000 55.845 > 1 12 Fe 0.75000000000000 0.50000000000000 0.00000000000000 55.845 > 1 13 Fe 0.00000000000000 0.75000000000000 0.00000000000000 55.845 > 1 14 Fe 0.25000000000000 0.75000000000000 0.00000000000000 55.845 > 1 15 Fe 0.50000000000000 0.75000000000000 0.00000000000000 55.845 > 1 16 Fe 0.75000000000000 0.75000000000000 0.00000000000000 55.845 > 1 17 Fe 0.00000000000000 0.00000000000000 0.33333333333333 55.845 > 1 18 Fe 0.25000000000000 0.00000000000000 0.33333333333333 55.845 > 1 19 Fe 0.50000000000000 0.00000000000000 0.33333333333333 55.845 > 1 20 Fe 0.75000000000000 0.00000000000000 0.33333333333333 55.845 > 1 21 Fe 0.00000000000000 0.25000000000000 0.33333333333333 55.845 > 1 22 Fe 0.25000000000000 0.25000000000000 0.33333333333333 55.845 > 1 23 Fe 0.50000000000000 0.25000000000000 0.33333333333333 55.845 > 1 24 Fe 0.75000000000000 0.25000000000000 0.33333333333333 55.845 > 1 25 Fe 0.00000000000000 0.50000000000000 0.33333333333333 55.845 > 1 26 Fe 0.25000000000000 0.50000000000000 0.33333333333333 55.845 > 1 27 Fe 0.50000000000000 0.50000000000000 0.33333333333333 55.845 > 1 28 Fe 0.75000000000000 0.50000000000000 0.33333333333333 55.845 > 1 29 Fe 0.00000000000000 0.75000000000000 0.33333333333333 55.845 > 1 30 Fe 0.25000000000000 0.75000000000000 0.33333333333333 55.845 > 1 31 Fe 0.50000000000000 0.75000000000000 0.33333333333333 55.845 > 1 32 Fe 0.75000000000000 0.75000000000000 0.33333333333333 55.845 > 1 33 Fe 0.00000000000000 0.00000000000000 0.66666666666667 55.845 > 1 34 Fe 0.25000000000000 0.00000000000000 0.66666666666667 55.845 > 1 35 Fe 0.50000000000000 0.00000000000000 0.66666666666667 55.845 > 1 36 Fe 0.75000000000000 0.00000000000000 0.66666666666667 55.845 > 1 37 Fe 0.00000000000000 0.25000000000000 0.66666666666667 55.845 > 1 38 Fe 0.25000000000000 0.25000000000000 0.66666666666667 55.845 > 1 39 Fe 0.50000000000000 0.25000000000000 0.66666666666667 55.845 > 1 40 Fe 0.75000000000000 0.25000000000000 0.66666666666667 55.845 > 1 41 Fe 0.00000000000000 0.50000000000000 0.66666666666667 55.845 > 1 42 Fe 0.25000000000000 0.50000000000000 0.66666666666667 55.845 > 1 43 Fe 0.50000000000000 0.50000000000000 0.66666666666667 55.845 > 1 44 Fe 0.75000000000000 0.50000000000000 0.66666666666667 55.845 > 1 45 Fe 0.00000000000000 0.75000000000000 0.66666666666667 55.845 > 1 46 Fe 0.25000000000000 0.75000000000000 0.66666666666667 55.845 > 1 47 Fe 0.50000000000000 0.75000000000000 0.66666666666667 55.845 > 1 48 Fe 0.75000000000000 0.75000000000000 0.66666666666667 55.845 > 1 49 Br 0.16666666666667 0.08333333333333 0.26063462508201 79.904 > 49 50 Br 0.41666666666667 0.08333333333333 0.26063462508201 79.904 > 49 51 Br 0.66666666666667 0.08333333333333 0.26063462508201 79.904 > 49 52 Br 0.91666666666667 0.08333333333333 0.26063462508201 79.904 > 49 53 Br 0.16666666666667 0.33333333333333 0.26063462508201 79.904 > 49 54 Br 0.41666666666667 0.33333333333333 0.26063462508201 79.904 > 49 55 Br 0.66666666666667 0.33333333333333 0.26063462508201 79.904 > 49 56 Br 0.91666666666667 0.33333333333333 0.26063462508201 79.904 > 49 57 Br 0.16666666666667 0.58333333333333 0.26063462508201 79.904 > 49 58 Br 0.41666666666667 0.58333333333333 0.26063462508201 79.904 > 49 59 Br 0.66666666666667 0.58333333333333 0.26063462508201 79.904 > 49 60 Br 0.91666666666667 0.58333333333333 0.26063462508201 79.904 > 49 61 Br 0.16666666666667 0.83333333333333 0.26063462508201 79.904 > 49 62 Br 0.41666666666667 0.83333333333333 0.26063462508201 79.904 > 49 63 Br 0.66666666666667 0.83333333333333 0.26063462508201 79.904 > 49 64 Br 0.91666666666667 0.83333333333333 0.26063462508201 79.904 > 49 65 Br 0.16666666666667 0.08333333333333 0.59396795841534 79.904 > 49 66 Br 0.41666666666667 0.08333333333333 0.59396795841534 79.904 > 49 67 Br 0.66666666666667 0.08333333333333 0.59396795841534 79.904 > 49 68 Br 0.91666666666667 0.08333333333333 0.59396795841534 79.904 > 49 69 Br 0.16666666666667 0.33333333333333 0.59396795841534 79.904 > 49 70 Br 0.41666666666667 0.33333333333333 0.59396795841534 79.904 > 49 71 Br 0.66666666666667 0.33333333333333 0.59396795841534 79.904 > 49 72 Br 0.91666666666667 0.33333333333333 0.59396795841534 79.904 > 49 73 Br 0.16666666666667 0.58333333333333 0.59396795841534 79.904 > 49 74 Br 0.41666666666667 0.58333333333333 0.59396795841534 79.904 > 49 75 Br 0.66666666666667 0.58333333333333 0.59396795841534 79.904 > 49 76 Br 0.91666666666667 0.58333333333333 0.59396795841534 79.904 > 49 77 Br 0.16666666666667 0.83333333333333 0.59396795841534 79.904 > 49 78 Br 0.41666666666667 0.83333333333333 0.59396795841534 79.904 > 49 79 Br 0.66666666666667 0.83333333333333 0.59396795841534 79.904 > 49 80 Br 0.91666666666667 0.83333333333333 0.59396795841534 79.904 > 49 81 Br 0.16666666666667 0.08333333333333 0.92730129174867 79.904 > 49 82 Br 0.41666666666667 0.08333333333333 0.92730129174867 79.904 > 49 83 Br 0.66666666666667 0.08333333333333 0.92730129174867 79.904 > 49 84 Br 0.91666666666667 0.08333333333333 0.92730129174867 79.904 > 49 85 Br 0.16666666666667 0.33333333333333 0.92730129174867 79.904 > 49 86 Br 0.41666666666667 0.33333333333333 0.92730129174867 79.904 > 49 87 Br 0.66666666666667 0.33333333333333 0.92730129174867 79.904 > 49 88 Br 0.91666666666667 0.33333333333333 0.92730129174867 79.904 > 49 89 Br 0.16666666666667 0.58333333333333 0.92730129174867 79.904 > 49 90 Br 0.41666666666667 0.58333333333333 0.92730129174867 79.904 > 49 91 Br 0.66666666666667 0.58333333333333 0.92730129174867 79.904 > 49 92 Br 0.91666666666667 0.58333333333333 0.92730129174867 79.904 > 49 93 Br 0.16666666666667 0.83333333333333 0.92730129174867 79.904 > 49 94 Br 0.41666666666667 0.83333333333333 0.92730129174867 79.904 > 49 95 Br 0.66666666666667 0.83333333333333 0.92730129174867 79.904 > 49 96 Br 0.91666666666667 0.83333333333333 0.92730129174867 79.904 > 49 97 Br 0.08333333333333 0.16666666666667 0.07269870825133 79.904 > 97 98 Br 0.33333333333333 0.16666666666667 0.07269870825133 79.904 > 97 99 Br 0.58333333333333 0.16666666666667 0.07269870825133 79.904 > 97 100 Br 0.83333333333333 0.16666666666667 0.07269870825133 79.904 > 97 101 Br 0.08333333333333 0.41666666666667 0.07269870825133 79.904 > 97 102 Br 0.33333333333333 0.41666666666667 0.07269870825133 79.904 > 97 103 Br 0.58333333333333 0.41666666666667 0.07269870825133 79.904 > 97 104 Br 0.83333333333333 0.41666666666667 0.07269870825133 79.904 > 97 105 Br 0.08333333333333 0.66666666666667 0.07269870825133 79.904 > 97 106 Br 0.33333333333333 0.66666666666667 0.07269870825133 79.904 > 97 107 Br 0.58333333333333 0.66666666666667 0.07269870825133 79.904 > 97 108 Br 0.83333333333333 0.66666666666667 0.07269870825133 79.904 > 97 109 Br 0.08333333333333 0.91666666666667 0.07269870825133 79.904 > 97 110 Br 0.33333333333333 0.91666666666667 0.07269870825133 79.904 > 97 111 Br 0.58333333333333 0.91666666666667 0.07269870825133 79.904 > 97 112 Br 0.83333333333333 0.91666666666667 0.07269870825133 79.904 > 97 113 Br 0.08333333333333 0.16666666666667 0.40603204158466 79.904 > 97 114 Br 0.33333333333333 0.16666666666667 0.40603204158466 79.904 > 97 115 Br 0.58333333333333 0.16666666666667 0.40603204158466 79.904 > 97 116 Br 0.83333333333333 0.16666666666667 0.40603204158466 79.904 > 97 117 Br 0.08333333333333 0.41666666666667 0.40603204158466 79.904 > 97 118 Br 0.33333333333333 0.41666666666667 0.40603204158466 79.904 > 97 119 Br 0.58333333333333 0.41666666666667 0.40603204158466 79.904 > 97 120 Br 0.83333333333333 0.41666666666667 0.40603204158466 79.904 > 97 121 Br 0.08333333333333 0.66666666666667 0.40603204158466 79.904 > 97 122 Br 0.33333333333333 0.66666666666667 0.40603204158466 79.904 > 97 123 Br 0.58333333333333 0.66666666666667 0.40603204158466 79.904 > 97 124 Br 0.83333333333333 0.66666666666667 0.40603204158466 79.904 > 97 125 Br 0.08333333333333 0.91666666666667 0.40603204158466 79.904 > 97 126 Br 0.33333333333333 0.91666666666667 0.40603204158466 79.904 > 97 127 Br 0.58333333333333 0.91666666666667 0.40603204158466 79.904 > 97 128 Br 0.83333333333333 0.91666666666667 0.40603204158466 79.904 > 97 129 Br 0.08333333333333 0.16666666666667 0.73936537491799 79.904 > 97 130 Br 0.33333333333333 0.16666666666667 0.73936537491799 79.904 > 97 131 Br 0.58333333333333 0.16666666666667 0.73936537491799 79.904 > 97 132 Br 0.83333333333333 0.16666666666667 0.73936537491799 79.904 > 97 133 Br 0.08333333333333 0.41666666666667 0.73936537491799 79.904 > 97 134 Br 0.33333333333333 0.41666666666667 0.73936537491799 79.904 > 97 135 Br 0.58333333333333 0.41666666666667 0.73936537491799 79.904 > 97 136 Br 0.83333333333333 0.41666666666667 0.73936537491799 79.904 > 97 137 Br 0.08333333333333 0.66666666666667 0.73936537491799 79.904 > 97 138 Br 0.33333333333333 0.66666666666667 0.73936537491799 79.904 > 97 139 Br 0.58333333333333 0.66666666666667 0.73936537491799 79.904 > 97 140 Br 0.83333333333333 0.66666666666667 0.73936537491799 79.904 > 97 141 Br 0.08333333333333 0.91666666666667 0.73936537491799 79.904 > 97 142 Br 0.33333333333333 0.91666666666667 0.73936537491799 79.904 > 97 143 Br 0.58333333333333 0.91666666666667 0.73936537491799 79.904 > 97 144 Br 0.83333333333333 0.91666666666667 0.73936537491799 79.904 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 17.6636153 0.0000000 0.0000000 -0.0000000 17.6636153 0.0000000 0.0000000 0.0000000 9.6466263-------------------------- Born effective charges -------------------------- 1 Fe 0.8911142 0.0000000 0.0000000 -0.0000000 0.8911142 0.0000000 0.0000000 0.0000000 0.8572195 2 Br -0.4455571 -0.0000000 0.0000000 0.0000000 -0.4455571 0.0000000 0.0000000 0.0000000 -0.4286098 3 Br -0.4455571 -0.0000000 0.0000000 0.0000000 -0.4455571 0.0000000 0.0000000 0.0000000 -0.4286098----------------------------------------------------------------------------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 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 16 16 9 ]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: 1.04, Number of G-points: 313, Lambda: 0.42Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/234) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 234Calculating 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 4.453 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.693 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/234) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.273 ( 12.478 7.204 0.773) 14.429 0.596 ( 25.111 14.498 1.161) 29.019 0.967 ( 40.460 23.360 -0.822) 46.727 4.470 ( 1.358 0.784 -0.229) 1.584 4.520 ( 5.560 3.210 0.197) 6.423 5.668 ( 7.236 4.178 0.541) 8.373 5.684 ( -0.669 -0.386 -0.447) 0.893 7.869 ( 1.866 1.077 -0.050) 2.155 7.913 ( 1.556 0.898 0.085) 1.799======================= Grid point 2 (3/234) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( 15.746 9.091 1.586) 18.251 1.182 ( 24.470 14.128 1.124) 28.278 1.898 ( 38.112 22.004 -0.726) 44.014 4.510 ( 1.834 1.059 -0.439) 2.163 4.701 ( 9.297 5.368 0.303) 10.740 5.654 ( -1.734 -1.001 0.211) 2.013 5.894 ( 11.001 6.351 0.040) 12.703 7.928 ( 2.943 1.699 0.094) 3.400 7.967 ( 3.030 1.749 0.372) 3.518======================= Grid point 3 (4/234) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( 19.227 11.101 2.361) 22.327 1.748 ( 23.381 13.499 1.174) 27.024 2.754 ( 34.123 19.701 -0.482) 39.405 4.547 ( 1.073 0.619 -0.602) 1.377 4.930 ( 9.443 5.452 0.274) 10.907 5.601 ( -2.726 -1.574 0.202) 3.154 6.156 ( 10.690 6.172 0.278) 12.347 7.998 ( 2.833 1.636 0.454) 3.303 8.053 ( 4.178 2.412 0.857) 4.900======================= Grid point 4 (5/234) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.505 ( 21.938 12.666 2.847) 25.492 2.282 ( 21.854 12.617 1.347) 25.270 3.492 ( 28.022 16.178 -0.079) 32.357 4.552 ( -0.746 -0.431 -0.699) 1.109 5.116 ( 5.730 3.308 0.198) 6.619 5.530 ( -3.125 -1.804 0.017) 3.609 6.385 ( 8.635 4.985 0.615) 9.990 8.054 ( 1.727 0.997 0.857) 2.171 8.158 ( 4.495 2.595 1.307) 5.352======================= Grid point 5 (6/234) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 23.494 13.564 2.993) 27.293 2.776 ( 19.904 11.492 1.560) 23.036 4.049 ( 18.472 10.665 0.289) 21.331 4.506 ( -3.221 -1.860 -0.755) 3.795 5.183 ( -0.143 -0.082 0.456) 0.485 5.470 ( -1.361 -0.786 -0.633) 1.695 6.565 ( 6.732 3.887 0.905) 7.826 8.077 ( 0.304 0.175 1.074) 1.130 8.257 ( 3.698 2.135 1.467) 4.515======================= Grid point 6 (7/234) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.601 ( 23.248 13.422 2.810) 26.991 3.218 ( 17.495 10.101 1.660) 20.269 4.329 ( 4.787 2.764 -0.040) 5.527 4.398 ( -5.956 -3.439 -0.836) 6.928 5.119 ( -4.696 -2.711 1.049) 5.523 5.492 ( 3.330 1.923 -1.194) 4.026 6.703 ( 4.894 2.825 0.920) 5.725 8.072 ( -0.648 -0.374 0.971) 1.226 8.327 ( 2.265 1.308 1.244) 2.896======================= Grid point 7 (8/234) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.110 ( 18.794 10.851 2.166) 21.809 3.595 ( 14.158 8.174 1.494) 16.417 4.228 ( -8.252 -4.764 -0.954) 9.576 4.297 ( -5.954 -3.437 -0.916) 6.935 5.005 ( -3.992 -2.305 1.002) 4.717 5.595 ( 4.260 2.460 -0.730) 4.973 6.792 ( 2.599 1.501 0.581) 3.057 8.054 ( -0.684 -0.395 0.570) 0.974 8.365 ( 0.949 0.548 0.705) 1.304======================= Grid point 8 (9/234) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 329Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.374 ( 0.000 0.000 0.000) 0.000 3.820 ( -0.000 -0.000 -0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 -0.000) 0.000 4.956 ( -0.000 -0.000 -0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 -0.000) 0.000 8.375 ( 0.000 0.000 -0.000) 0.000======================= Grid point 18 (10/234) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( 8.323 14.416 0.000) 16.647 1.037 ( 14.635 25.349 0.000) 29.271 1.650 ( 22.287 38.603 0.000) 44.574 4.505 ( 1.388 2.403 0.000) 2.775 4.638 ( 4.650 8.054 0.000) 9.300 5.665 ( -0.828 -1.434 0.000) 1.655 5.825 ( 6.047 10.474 0.000) 12.095 7.915 ( 1.877 3.252 0.000) 3.755 7.944 ( 1.246 2.159 0.000) 2.493======================= Grid point 19 (11/234) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.848 ( 13.919 14.565 1.147) 20.179 1.574 ( 17.564 22.847 0.634) 28.825 2.451 ( 27.234 30.356 -0.332) 40.784 4.556 ( 0.814 3.349 -0.332) 3.462 4.831 ( 7.797 6.850 0.196) 10.381 5.624 ( -1.818 -1.957 0.115) 2.674 6.065 ( 8.447 9.837 0.098) 12.967 7.984 ( 1.519 3.338 0.073) 3.668 8.009 ( 3.638 2.555 0.458) 4.469======================= Grid point 20 (12/234) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.283 ( 18.160 14.757 2.019) 23.487 2.112 ( 17.482 21.447 0.974) 27.686 3.205 ( 26.150 23.425 -0.209) 35.108 4.591 ( -1.229 3.645 -0.549) 3.885 5.026 ( 7.521 3.476 0.216) 8.288 5.562 ( -2.659 -2.205 0.094) 3.456 6.303 ( 7.847 7.927 0.355) 11.160 8.038 ( 1.521 1.865 0.484) 2.455 8.111 ( 4.112 3.237 0.905) 5.310======================= Grid point 21 (13/234) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 21.234 14.405 2.508) 25.781 2.625 ( 16.122 20.377 1.266) 26.014 3.831 ( 20.885 16.318 0.119) 26.504 4.580 ( -4.034 3.111 -0.650) 5.135 5.144 ( 3.771 -0.790 0.270) 3.863 5.494 ( -2.390 -1.534 -0.244) 2.851 6.501 ( 6.347 6.223 0.680) 8.914 8.071 ( 0.734 0.618 0.808) 1.254 8.212 ( 3.803 2.498 1.268) 4.723======================= Grid point 22 (14/234) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.318 ( 22.905 13.159 2.628) 26.546 3.095 ( 14.004 19.237 1.460) 23.839 4.242 ( 10.505 7.689 0.151) 13.019 4.509 ( -6.914 2.125 -0.638) 7.261 5.138 ( -1.277 -4.165 0.724) 4.416 5.470 ( 0.788 0.812 -0.953) 1.479 6.658 ( 4.847 5.112 0.862) 7.097 8.076 ( -0.267 -0.272 0.883) 0.962 8.290 ( 2.954 0.894 1.304) 3.350======================= Grid point 23 (15/234) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.844 ( 22.063 10.336 2.377) 24.480 3.508 ( 11.161 17.573 1.410) 20.865 4.322 ( -4.885 -2.003 -0.916) 5.359 4.402 ( -6.974 2.497 -0.357) 7.416 5.041 ( -3.570 -4.541 1.077) 5.876 5.541 ( 4.419 2.602 -0.987) 5.222 6.774 ( 2.821 4.114 0.727) 5.041 8.062 ( -0.703 -0.544 0.665) 1.110 8.334 ( 2.075 -0.816 0.968) 2.430======================= Grid point 24 (16/234) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.255 ( 13.543 3.197 1.304) 13.976 3.824 ( 5.113 12.607 0.767) 13.626 4.174 ( -6.108 0.535 -0.336) 6.140 4.258 ( -9.995 -0.076 -0.941) 10.039 4.957 ( -1.309 -2.278 0.549) 2.684 5.632 ( 2.595 0.963 -0.356) 2.791 6.837 ( 0.181 2.856 0.285) 2.876 8.047 ( -0.349 -0.258 0.243) 0.498 8.351 ( 1.518 -1.944 0.356) 2.492======================= Grid point 35 (17/234) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( 11.007 19.065 0.000) 22.014 2.073 ( 14.634 25.347 0.000) 29.269 3.086 ( 17.762 30.765 0.000) 35.524 4.632 ( 2.070 3.585 0.000) 4.139 4.965 ( 3.418 5.920 0.000) 6.836 5.575 ( -1.613 -2.794 0.000) 3.226 6.273 ( 5.852 10.135 0.000) 11.703 8.036 ( 1.096 1.898 0.000) 2.192 8.087 ( 2.684 4.649 0.000) 5.368======================= Grid point 36 (18/234) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( 15.389 17.915 1.004) 23.638 2.591 ( 14.618 24.691 0.511) 28.698 3.678 ( 17.740 22.148 -0.001) 28.376 4.685 ( -1.598 5.111 -0.328) 5.365 5.059 ( 3.730 -0.412 0.167) 3.757 5.515 ( -1.972 -2.226 -0.051) 2.975 6.468 ( 5.545 8.033 0.251) 9.764 8.067 ( 0.655 0.924 0.269) 1.164 8.180 ( 2.922 3.310 0.535) 4.447======================= Grid point 37 (19/234) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.094 ( 18.482 15.977 1.635) 24.485 3.086 ( 12.915 23.945 0.878) 27.220 4.135 ( 12.700 12.920 0.101) 18.117 4.670 ( -6.192 5.278 -0.437) 8.148 5.080 ( 1.930 -5.386 0.391) 5.734 5.474 ( -0.675 -0.280 -0.448) 0.858 6.634 ( 4.705 6.782 0.522) 8.271 8.077 ( -0.009 -0.108 0.454) 0.467 8.251 ( 2.368 1.108 0.916) 2.771======================= Grid point 38 (20/234) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.585 ( 19.742 12.979 1.871) 23.700 3.530 ( 10.283 22.508 0.997) 24.766 4.354 ( 1.686 3.353 -0.515) 3.788 4.580 ( -8.618 4.130 -0.029) 9.557 5.026 ( -0.760 -6.319 0.716) 6.405 5.501 ( 2.699 2.072 -0.849) 3.507 6.772 ( 3.346 6.102 0.611) 6.986 8.067 ( -0.522 -0.634 0.414) 0.919 8.285 ( 1.797 -1.450 0.969) 2.504======================= Grid point 39 (21/234) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.028 ( 16.953 7.731 1.583) 18.700 3.896 ( 6.002 19.468 0.646) 20.382 4.281 ( -7.347 -1.806 -0.916) 7.621 4.466 ( -9.501 3.459 0.004) 10.111 4.949 ( -1.253 -3.958 0.677) 4.207 5.586 ( 3.703 1.554 -0.595) 4.060 6.870 ( 0.914 5.291 0.414) 5.385 8.051 ( -0.466 -0.493 0.214) 0.711 8.291 ( 1.831 -3.436 0.633) 3.945======================= Grid point 40 (22/234) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.249 ( 1.911 -3.309 -0.000) 3.821 4.049 ( -5.479 9.490 0.000) 10.958 4.236 ( -1.832 3.173 0.000) 3.663 4.337 ( -5.032 8.716 -0.000) 10.065 4.916 ( 0.924 -1.600 0.000) 1.848 5.632 ( 0.557 -0.965 -0.000) 1.114 6.906 ( -2.214 3.835 -0.000) 4.428 8.044 ( 0.042 -0.073 0.000) 0.084 8.288 ( 2.321 -4.019 0.000) 4.641======================= Grid point 53 (23/234) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.010 ( 11.653 20.183 0.000) 23.305 3.098 ( 14.131 24.475 0.000) 28.261 4.084 ( 9.801 16.976 0.000) 19.602 4.778 ( 1.950 3.377 0.000) 3.899 5.010 ( -2.376 -4.115 0.000) 4.751 5.480 ( -0.556 -0.963 0.000) 1.112 6.628 ( 4.355 7.543 0.000) 8.710 8.076 ( -0.004 -0.008 0.000) 0.009 8.235 ( 1.052 1.822 0.000) 2.104======================= Grid point 54 (24/234) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.433 ( 14.327 16.996 0.717) 22.241 3.576 ( 11.801 23.467 0.366) 26.270 4.346 ( 4.977 7.618 -0.145) 9.101 4.772 ( -8.033 3.653 0.007) 8.824 4.936 ( 2.579 -7.765 0.230) 8.186 5.486 ( 1.167 1.477 -0.316) 1.909 6.776 ( 3.929 7.064 0.240) 8.087 8.068 ( -0.402 -0.687 0.098) 0.802 8.251 ( 0.397 -1.177 0.444) 1.319======================= Grid point 55 (25/234) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.846 ( 14.623 12.344 1.029) 19.164 3.984 ( 8.191 21.140 0.387) 22.675 4.391 ( -5.144 0.628 -1.156) 5.309 4.632 ( -7.018 -0.502 1.165) 7.132 4.918 ( 0.583 -2.898 0.047) 2.956 5.544 ( 2.822 1.802 -0.479) 3.383 6.905 ( 2.355 6.783 0.303) 7.187 8.052 ( -0.391 -0.744 -0.014) 0.841 8.230 ( 0.422 -3.909 0.611) 3.979======================= Grid point 56 (26/234) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.154 ( 8.301 4.457 0.616) 9.442 4.241 ( -7.391 5.408 -1.057) 9.220 4.295 ( 3.433 11.802 0.385) 12.297 4.517 ( -7.204 0.793 0.695) 7.281 4.897 ( -0.393 -0.903 0.010) 0.985 5.599 ( 2.033 -0.287 -0.220) 2.064 6.986 ( -0.861 5.789 0.138) 5.855 8.043 ( -0.061 -0.310 -0.072) 0.324 8.199 ( 1.851 -5.209 0.318) 5.537======================= Grid point 70 (27/234) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.778 ( 9.441 16.353 0.000) 18.883 4.022 ( 11.282 19.541 0.000) 22.564 4.446 ( 1.213 2.101 0.000) 2.426 4.693 ( -5.357 -9.279 0.000) 10.715 4.892 ( 1.091 1.890 0.000) 2.183 5.528 ( 1.308 2.265 0.000) 2.615 6.920 ( 3.936 6.818 0.000) 7.873 8.051 ( -0.486 -0.842 0.000) 0.973 8.205 ( -1.809 -3.133 0.000) 3.618======================= Grid point 71 (28/234) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.076 ( 8.140 9.777 0.317) 12.726 4.331 ( 2.978 7.596 0.168) 8.161 4.416 ( -4.312 4.735 -1.603) 6.601 4.572 ( -0.144 -1.670 1.751) 2.424 4.910 ( -0.670 0.528 -0.264) 0.894 5.567 ( 1.355 0.459 -0.136) 1.437 7.042 ( 1.817 6.329 0.080) 6.585 8.038 ( -0.034 -0.575 -0.169) 0.600 8.135 ( -0.897 -4.920 0.298) 5.010======================= Grid point 72 (29/234) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.212 ( -0.793 1.373 -0.000) 1.585 4.292 ( -1.898 3.288 0.000) 3.797 4.477 ( 1.613 -2.793 -0.000) 3.225 4.588 ( -6.331 10.966 0.000) 12.662 4.898 ( -0.059 0.103 0.000) 0.119 5.582 ( 0.653 -1.131 -0.000) 1.306 7.094 ( -2.532 4.386 -0.000) 5.064 8.038 ( 0.137 -0.237 -0.000) 0.274 8.096 ( 2.478 -4.292 0.000) 4.955======================= Grid point 88 (30/234) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.223 ( 2.304 3.990 0.000) 4.607 4.357 ( -0.099 -0.172 0.000) 0.198 4.412 ( -1.431 -2.479 0.000) 2.863 4.722 ( 5.376 9.312 0.000) 10.753 4.889 ( -1.747 -3.026 0.000) 3.494 5.567 ( -0.107 -0.185 0.000) 0.213 7.143 ( 1.687 2.923 0.000) 3.375 8.031 ( -0.039 -0.067 0.000) 0.077 8.052 ( -1.537 -2.661 0.000) 3.073======================= Grid point 271 (31/234) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.175 ( 0.000 0.000 8.817) 8.817 0.175 ( -0.000 -0.000 8.817) 8.817 0.310 ( 0.000 0.000 15.571) 15.571 4.447 ( 0.000 0.000 -0.545) 0.545 4.447 ( 0.000 -0.000 -0.545) 0.545 5.654 ( 0.000 0.000 -1.908) 1.908 5.729 ( 0.000 -0.000 1.782) 1.782 7.855 ( 0.000 0.000 0.882) 0.882 7.855 ( 0.000 -0.000 0.882) 0.882======================= Grid point 272 (32/234) =======================q-point: ( 0.06 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( 8.328 4.808 10.337) 14.118 0.642 ( 24.172 13.956 3.356) 28.113 0.970 ( 39.551 22.835 1.116) 45.683 4.461 ( 1.207 0.697 -0.699) 1.560 4.519 ( 5.758 3.325 -0.287) 6.655 5.650 ( 0.937 0.541 -1.385) 1.757 5.737 ( 3.481 2.010 3.727) 5.481 7.876 ( 1.789 1.033 0.723) 2.188 7.906 ( 2.404 1.388 -0.321) 2.794======================= Grid point 273 (33/234) =======================q-point: ( 0.12 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( 14.436 8.334 5.208) 17.463 1.216 ( 24.188 13.965 2.252) 28.021 1.890 ( 37.897 21.880 -0.065) 43.759 4.497 ( 1.715 0.990 -0.813) 2.140 4.704 ( 9.441 5.451 0.032) 10.902 5.642 ( -1.386 -0.800 -1.365) 2.104 5.916 ( 10.185 5.880 1.979) 11.926 7.934 ( 3.004 1.734 0.543) 3.511 7.971 ( 3.307 1.909 0.059) 3.819======================= Grid point 274 (34/234) =======================q-point: ( 0.19 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( 18.899 10.911 2.883) 22.012 1.777 ( 23.281 13.441 1.779) 26.942 2.743 ( 34.122 19.700 -0.538) 39.404 4.532 ( 0.998 0.576 -0.884) 1.453 4.936 ( 9.493 5.481 0.286) 10.965 5.594 ( -2.584 -1.492 -0.918) 3.122 6.167 ( 10.491 6.057 0.836) 12.142 8.008 ( 3.028 1.748 0.504) 3.533 8.064 ( 4.443 2.565 0.171) 5.133======================= Grid point 275 (35/234) =======================q-point: ( 0.25 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.554 ( 21.854 12.617 2.018) 25.316 2.311 ( 21.871 12.627 1.524) 25.301 3.483 ( 28.114 16.232 -0.797) 32.473 4.536 ( -0.767 -0.443 -0.900) 1.262 5.123 ( 5.830 3.366 0.466) 6.748 5.524 ( -3.174 -1.833 -0.589) 3.712 6.395 ( 8.698 5.022 0.403) 10.052 8.068 ( 1.915 1.106 0.591) 2.289 8.174 ( 4.669 2.696 0.268) 5.398======================= Grid point 276 (36/234) =======================q-point: ( 0.31 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.090 ( 23.359 13.486 1.653) 27.023 2.805 ( 19.947 11.516 1.407) 23.075 4.041 ( 18.366 10.603 -1.085) 21.234 4.490 ( -3.210 -1.853 -0.848) 3.802 5.198 ( 0.523 0.302 1.020) 1.185 5.458 ( -1.873 -1.081 -0.599) 2.244 6.578 ( 6.828 3.942 0.361) 7.893 8.094 ( 0.325 0.188 0.647) 0.748 8.274 ( 3.650 2.108 0.275) 4.224======================= Grid point 277 (37/234) =======================q-point: ( 0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.641 ( 22.885 13.213 1.276) 26.456 3.248 ( 17.424 10.060 1.300) 20.161 4.312 ( 4.210 2.431 -1.599) 5.118 4.382 ( -5.950 -3.435 -0.742) 6.911 5.149 ( -4.372 -2.524 1.919) 5.400 5.473 ( 3.499 2.020 -0.737) 4.107 6.716 ( 4.810 2.777 0.391) 5.568 8.087 ( -0.859 -0.496 0.525) 1.122 8.341 ( 1.968 1.136 0.085) 2.274======================= Grid point 278 (38/234) =======================q-point: ( 0.44 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.136 ( 17.737 10.241 0.395) 20.485 3.620 ( 13.730 7.927 0.957) 15.883 4.213 ( -8.115 -4.685 -0.531) 9.385 4.273 ( -5.781 -3.337 -1.552) 6.853 5.032 ( -4.572 -2.640 1.657) 5.533 5.587 ( 4.831 2.789 -0.140) 5.580 6.800 ( 2.275 1.314 0.240) 2.638 8.062 ( -1.073 -0.619 0.194) 1.254 8.369 ( 0.471 0.272 -0.314) 0.628======================= Grid point 279 (39/234) =======================q-point: (-0.50 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.356 ( -2.295 -1.325 -1.780) 3.192 3.812 ( -2.392 -1.381 -0.757) 2.863 4.082 ( 1.952 1.127 0.823) 2.399 4.181 ( 1.443 0.833 -0.083) 1.668 4.963 ( -0.884 -0.510 0.763) 1.275 5.656 ( 0.542 0.313 0.447) 0.769 6.822 ( -0.468 -0.270 -0.153) 0.561 8.043 ( -0.446 -0.257 -0.254) 0.574 8.367 ( -0.546 -0.315 -0.847) 1.056======================= Grid point 281 (40/234) =======================q-point: (-0.44 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.060 ( -19.399 -11.200 -2.890) 22.585 3.567 ( -14.329 -8.273 -1.306) 16.597 4.246 ( 8.056 4.651 0.908) 9.346 4.303 ( 5.184 2.993 -0.358) 5.997 4.998 ( 3.741 2.160 0.294) 4.330 5.612 ( -3.792 -2.189 0.952) 4.481 6.780 ( -3.009 -1.737 -0.655) 3.536 8.042 ( 0.309 0.178 -0.683) 0.770 8.344 ( -1.437 -0.829 -1.394) 2.167======================= Grid point 282 (41/234) =======================q-point: (-0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.542 ( -23.423 -13.523 -3.065) 27.219 3.189 ( -17.437 -10.067 -1.256) 20.174 4.313 ( -5.468 -3.157 -1.661) 6.528 4.412 ( 5.786 3.341 0.555) 6.704 5.113 ( 4.936 2.850 0.445) 5.718 5.515 ( -3.473 -2.005 1.052) 4.146 6.684 ( -5.056 -2.919 -1.025) 5.928 8.052 ( 0.461 0.266 -0.968) 1.105 8.297 ( -2.563 -1.480 -1.813) 3.471======================= Grid point 283 (42/234) =======================q-point: (-0.31 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.985 ( -23.374 -13.495 -2.957) 27.151 2.750 ( -19.673 -11.358 -0.999) 22.738 4.031 ( -18.119 -10.461 -1.612) 20.984 4.517 ( 3.126 1.805 0.328) 3.624 5.183 ( 0.346 0.200 0.497) 0.638 5.479 ( 0.527 0.304 0.216) 0.646 6.546 ( -6.550 -3.781 -1.021) 7.632 8.057 ( -0.225 -0.130 -1.001) 1.034 8.223 ( -3.696 -2.134 -1.958) 4.695======================= Grid point 284 (43/234) =======================q-point: (-0.25 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( -21.344 -12.323 -2.278) 24.751 2.263 ( -21.547 -12.440 -0.547) 24.886 3.485 ( -27.445 -15.846 -0.767) 31.700 4.561 ( 0.663 0.383 0.184) 0.787 5.117 ( -5.862 -3.385 0.304) 6.776 5.522 ( 2.641 1.525 -0.776) 3.147 6.373 ( -8.165 -4.714 -0.512) 9.442 8.038 ( -1.401 -0.809 -0.722) 1.772 8.128 ( -4.168 -2.407 -1.717) 5.110======================= Grid point 285 (44/234) =======================q-point: (-0.19 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( -17.835 -10.297 -0.446) 20.599 1.736 ( -23.101 -13.338 -0.008) 26.675 2.760 ( -33.625 -19.414 0.120) 38.827 4.553 ( -1.195 -0.690 0.042) 1.381 4.926 ( -9.641 -5.566 -0.085) 11.133 5.586 ( 2.522 1.456 -1.321) 3.197 6.157 ( -10.052 -5.803 0.452) 11.615 7.992 ( -2.401 -1.386 -0.187) 2.779 8.034 ( -3.678 -2.123 -1.133) 4.395======================= Grid point 286 (45/234) =======================q-point: (-0.12 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.623 ( -12.978 -7.493 3.490) 15.387 1.177 ( -24.178 -13.959 0.586) 27.925 1.915 ( -37.663 -21.745 0.966) 43.500 4.513 ( -2.000 -1.155 -0.142) 2.314 4.694 ( -9.395 -5.424 -0.438) 10.858 5.634 ( 1.464 0.845 -1.663) 2.372 5.914 ( -9.943 -5.741 1.916) 11.640 7.931 ( -2.606 -1.505 0.403) 3.036 7.958 ( -2.707 -1.563 -0.525) 3.170======================= Grid point 287 (46/234) =======================q-point: (-0.06 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.384 ( -7.158 -4.133 10.166) 13.102 0.603 ( -24.111 -13.921 1.809) 27.900 0.998 ( -39.534 -22.825 2.234) 45.705 4.469 ( -1.539 -0.889 -0.351) 1.812 4.512 ( -5.516 -3.185 -0.613) 6.399 5.646 ( -0.656 -0.379 -1.354) 1.551 5.738 ( -3.562 -2.057 3.638) 5.492 7.877 ( -1.752 -1.011 0.803) 2.176 7.903 ( -2.174 -1.255 -0.499) 2.560======================= Grid point 289 (47/234) =======================q-point: ( 0.06 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.561 ( 8.399 11.044 5.825) 15.048 1.052 ( 15.875 24.140 1.509) 28.932 1.657 ( 21.070 38.762 0.717) 44.124 4.499 ( 0.865 2.735 -0.524) 2.916 4.636 ( 5.129 7.930 -0.245) 9.447 5.646 ( -0.310 -1.100 -1.649) 2.006 5.854 ( 5.299 9.172 2.473) 10.878 7.920 ( 1.753 3.128 0.539) 3.626 7.942 ( 1.726 1.989 -0.196) 2.641======================= Grid point 290 (48/234) =======================q-point: ( 0.12 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.890 ( 14.449 12.911 3.054) 19.616 1.594 ( 18.189 22.010 1.415) 28.588 2.446 ( 26.737 30.514 -0.224) 40.571 4.546 ( 0.445 3.582 -0.710) 3.679 4.834 ( 8.056 6.820 0.157) 10.556 5.613 ( -1.540 -1.913 -1.140) 2.708 6.077 ( 8.227 9.371 1.084) 12.517 7.986 ( 1.899 2.780 0.069) 3.367 8.016 ( 3.957 2.695 0.224) 4.793======================= Grid point 291 (49/234) =======================q-point: ( 0.19 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( 18.735 13.868 1.998) 23.395 2.135 ( 17.893 20.895 1.256) 27.538 3.196 ( 26.081 23.458 -0.707) 35.085 4.578 ( -1.428 3.806 -0.799) 4.143 5.032 ( 7.592 3.535 0.416) 8.384 5.555 ( -2.539 -2.189 -0.745) 3.434 6.311 ( 7.932 7.716 0.437) 11.075 8.044 ( 2.062 1.476 0.107) 2.539 8.123 ( 4.417 3.244 0.339) 5.490======================= Grid point 292 (50/234) =======================q-point: ( 0.25 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.825 ( 21.609 13.871 1.678) 25.733 2.649 ( 16.465 19.961 1.146) 25.901 3.822 ( 20.941 16.211 -1.015) 26.502 4.566 ( -4.119 3.290 -0.776) 5.329 5.154 ( 4.042 -0.548 0.702) 4.139 5.487 ( -2.632 -1.641 -0.498) 3.142 6.510 ( 6.568 6.131 0.281) 8.989 8.082 ( 1.169 0.255 0.303) 1.235 8.228 ( 3.952 2.460 0.392) 4.672======================= Grid point 293 (51/234) =======================q-point: ( 0.31 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.360 ( 22.966 12.792 1.510) 26.332 3.120 ( 14.245 18.807 1.062) 23.616 4.229 ( 10.178 7.241 -1.444) 12.574 4.497 ( -6.941 2.483 -0.635) 7.399 5.161 ( -0.588 -3.882 1.527) 4.213 5.453 ( 0.374 0.800 -0.681) 1.115 6.670 ( 4.965 5.018 0.353) 7.068 8.089 ( -0.095 -0.631 0.415) 0.761 8.306 ( 2.818 0.794 0.304) 2.943======================= Grid point 294 (52/234) =======================q-point: ( 0.38 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( 21.623 9.976 1.111) 23.839 3.530 ( 11.172 16.947 0.838) 20.316 4.300 ( -4.428 -2.005 -1.302) 5.032 4.389 ( -7.890 2.644 -0.934) 8.374 5.071 ( -3.618 -4.703 1.907) 6.233 5.527 ( 4.796 2.928 -0.444) 5.637 6.784 ( 2.680 3.952 0.349) 4.788 8.072 ( -0.826 -0.860 0.320) 1.235 8.344 ( 1.664 -0.982 0.006) 1.932======================= Grid point 295 (53/234) =======================q-point: ( 0.44 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.266 ( 11.685 2.347 -0.203) 11.920 3.833 ( 4.402 11.464 0.111) 12.281 4.173 ( -4.924 1.739 0.136) 5.224 4.237 ( -9.697 0.152 -1.123) 9.763 4.975 ( -2.121 -2.720 1.281) 3.679 5.630 ( 3.147 1.246 0.124) 3.387 6.841 ( -0.210 2.647 0.107) 2.658 8.050 ( -0.700 -0.447 0.040) 0.832 8.350 ( 0.948 -2.160 -0.476) 2.406======================= Grid point 296 (54/234) =======================q-point: (-0.50 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.221 ( -11.061 -10.365 -2.124) 15.306 3.806 ( -14.632 1.886 -1.076) 14.792 4.184 ( 4.027 5.549 0.656) 6.888 4.269 ( 4.733 8.304 0.163) 9.560 4.956 ( 1.921 -0.216 0.524) 2.003 5.642 ( -1.582 -1.536 0.662) 2.302 6.831 ( -3.047 1.111 -0.332) 3.260 8.041 ( -0.073 0.151 -0.331) 0.371 8.337 ( 0.348 -2.479 -1.024) 2.705======================= Grid point 297 (55/234) =======================q-point: (-0.44 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.795 ( -20.595 -13.498 -2.539) 24.755 3.481 ( -21.019 -0.719 -1.314) 21.072 4.330 ( 2.692 2.294 -0.231) 3.544 4.402 ( 1.847 7.369 -0.227) 7.600 5.034 ( 5.702 1.025 0.426) 5.809 5.562 ( -4.150 -2.504 1.040) 4.957 6.759 ( -5.345 -0.387 -0.769) 5.414 8.048 ( 0.386 0.443 -0.697) 0.912 8.310 ( -0.795 -2.230 -1.479) 2.791======================= Grid point 298 (56/234) =======================q-point: (-0.38 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.267 ( -23.244 -12.494 -2.549) 26.511 3.069 ( -23.609 -2.247 -1.178) 23.745 4.223 ( -12.203 -5.252 -1.769) 13.402 4.519 ( 1.734 6.888 0.370) 7.112 5.136 ( 4.425 -0.752 0.534) 4.520 5.486 ( -1.607 -0.719 0.706) 1.897 6.639 ( -6.954 -1.436 -0.968) 7.167 8.058 ( 0.138 0.281 -0.946) 0.996 8.260 ( -2.523 -1.827 -1.680) 3.539======================= Grid point 299 (57/234) =======================q-point: (-0.31 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.737 ( -23.210 -10.029 -2.160) 25.376 2.604 ( -25.510 -3.385 -0.794) 25.746 3.818 ( -24.081 -9.688 -1.271) 25.988 4.589 ( -0.709 4.892 0.221) 4.949 5.145 ( -1.196 -3.651 0.447) 3.867 5.494 ( 1.852 0.979 -0.271) 2.113 6.486 ( -8.347 -2.026 -0.748) 8.622 8.054 ( -0.831 -0.110 -0.966) 1.279 8.184 ( -4.107 -1.400 -1.507) 4.594======================= Grid point 300 (58/234) =======================q-point: (-0.25 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( -21.470 -6.689 -0.990) 22.510 2.100 ( -27.109 -3.865 -0.229) 27.384 3.203 ( -32.799 -10.884 -0.453) 34.561 4.597 ( -2.585 2.609 0.040) 3.674 5.025 ( -6.953 -4.782 0.166) 8.440 5.551 ( 2.881 1.180 -0.988) 3.266 6.299 ( -10.335 -2.457 -0.080) 10.623 8.026 ( -2.023 -0.201 -0.710) 2.153 8.092 ( -4.752 -1.054 -0.959) 4.961======================= Grid point 301 (59/234) =======================q-point: (-0.19 0.06 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( -18.271 -2.641 1.532) 18.524 1.572 ( -28.417 -2.890 0.462) 28.568 2.457 ( -39.387 -8.783 0.240) 40.355 4.558 ( -3.347 0.481 -0.206) 3.388 4.827 ( -10.028 -3.094 -0.124) 10.495 5.609 ( 2.362 0.742 -1.350) 2.820 6.074 ( -12.057 -2.118 0.956) 12.278 7.983 ( -3.011 0.515 -0.153) 3.059 8.000 ( -4.148 -1.111 -0.364) 4.309======================= Grid point 306 (60/234) =======================q-point: ( 0.12 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.203 ( 12.417 17.616 0.935) 21.573 2.078 ( 15.361 24.648 0.460) 29.046 3.081 ( 17.379 30.629 -0.519) 35.220 4.628 ( 1.547 3.936 -0.410) 4.249 4.968 ( 3.757 5.894 0.290) 6.996 5.566 ( -1.394 -2.672 -0.920) 3.151 6.276 ( 5.953 9.688 0.285) 11.374 8.029 ( 1.392 1.589 -0.696) 2.225 8.089 ( 3.408 4.142 0.166) 5.366======================= Grid point 307 (61/234) =======================q-point: ( 0.19 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.638 ( 16.540 16.944 1.018) 23.701 2.601 ( 15.246 24.063 0.471) 28.490 3.667 ( 17.660 21.971 -1.054) 28.209 4.676 ( -1.924 5.406 -0.540) 5.764 5.067 ( 3.965 -0.319 0.637) 4.028 5.510 ( -1.970 -2.114 -0.511) 2.934 6.471 ( 5.843 7.776 0.058) 9.727 8.064 ( 1.196 0.546 -0.516) 1.412 8.189 ( 3.478 3.005 0.369) 4.611======================= Grid point 308 (62/234) =======================q-point: ( 0.25 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( 19.227 15.308 1.258) 24.609 3.099 ( 13.387 23.386 0.489) 26.951 4.121 ( 12.604 12.585 -1.461) 17.871 4.661 ( -6.207 5.653 -0.424) 8.406 5.095 ( 2.346 -5.191 1.091) 5.800 5.466 ( -1.069 -0.188 -0.367) 1.145 6.641 ( 5.021 6.620 0.166) 8.310 8.079 ( 0.450 -0.502 -0.184) 0.699 8.265 ( 2.628 0.919 0.494) 2.827======================= Grid point 309 (63/234) =======================q-point: ( 0.31 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.617 ( 20.004 12.481 1.348) 23.617 3.544 ( 10.492 21.900 0.408) 24.287 4.331 ( 1.312 2.929 -1.778) 3.670 4.579 ( -8.631 4.844 -0.149) 9.898 5.050 ( -0.297 -6.503 1.677) 6.723 5.488 ( 2.512 2.370 -0.436) 3.480 6.782 ( 3.461 5.945 0.328) 6.887 8.072 ( -0.285 -0.994 0.085) 1.038 8.299 ( 1.659 -1.567 0.407) 2.318======================= Grid point 310 (64/234) =======================q-point: ( 0.38 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.054 ( 16.374 7.171 0.944) 17.900 3.903 ( 5.684 18.566 0.002) 19.417 4.264 ( -6.213 -1.257 -0.803) 6.389 4.460 ( -10.468 3.974 -0.597) 11.213 4.973 ( -1.440 -4.414 1.664) 4.932 5.579 ( 4.047 1.838 -0.192) 4.449 6.877 ( 0.740 5.121 0.303) 5.183 8.055 ( -0.461 -0.690 0.197) 0.853 8.297 ( 1.339 -3.547 0.055) 3.791======================= Grid point 311 (65/234) =======================q-point: ( 0.44 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.243 ( -0.003 -3.857 -0.533) 3.894 4.051 ( -5.075 10.241 0.110) 11.430 4.229 ( -3.037 2.301 -0.598) 3.857 4.336 ( -3.459 9.057 -0.159) 9.696 4.928 ( 0.217 -1.764 1.122) 2.102 5.634 ( 1.082 -0.784 0.258) 1.361 6.907 ( -2.598 3.714 0.039) 4.533 8.045 ( -0.202 0.005 0.149) 0.251 8.283 ( 1.703 -4.151 -0.480) 4.512======================= Grid point 313 (66/234) =======================q-point: (-0.50 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.998 ( -16.068 -10.269 -1.449) 19.124 3.880 ( -20.662 4.699 -0.998) 21.213 4.296 ( 5.389 5.635 0.572) 7.817 4.459 ( 1.761 8.936 -0.694) 9.134 4.950 ( 3.559 -0.572 0.721) 3.676 5.600 ( -2.714 -2.409 0.722) 3.700 6.863 ( -5.450 1.897 -0.331) 5.780 8.048 ( 0.191 0.378 -0.121) 0.441 8.275 ( 1.564 -3.254 -0.929) 3.728======================= Grid point 314 (67/234) =======================q-point: (-0.44 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.551 ( -21.623 -9.599 -1.522) 23.707 3.509 ( -24.857 2.778 -1.111) 25.036 4.346 ( -5.010 -0.353 -1.288) 5.185 4.581 ( 1.569 9.589 0.121) 9.717 5.026 ( 5.774 -2.151 0.661) 6.197 5.518 ( -3.128 -1.654 0.837) 3.636 6.760 ( -7.236 0.417 -0.608) 7.273 8.057 ( 0.359 0.344 -0.566) 0.753 8.265 ( 0.031 -1.820 -1.063) 2.108======================= Grid point 315 (68/234) =======================q-point: (-0.38 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( -23.382 -6.610 -1.253) 24.331 3.068 ( -27.169 1.401 -0.853) 27.219 4.117 ( -17.421 -4.426 -1.662) 18.051 4.676 ( -1.425 7.797 0.226) 7.929 5.082 ( 3.696 -4.191 0.605) 5.621 5.481 ( 0.086 0.004 0.248) 0.262 6.623 ( -8.276 -0.253 -0.631) 8.304 8.063 ( -0.123 0.181 -0.932) 0.957 8.233 ( -2.306 -0.634 -0.853) 2.540======================= Grid point 316 (69/234) =======================q-point: (-0.31 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( -23.185 -2.574 -0.505) 23.333 2.583 ( -28.529 0.487 -0.308) 28.534 3.667 ( -27.640 -4.240 -1.081) 27.984 4.687 ( -3.681 3.453 -0.057) 5.047 5.062 ( -1.624 -3.238 0.456) 3.650 5.511 ( 2.523 0.483 -0.488) 2.615 6.463 ( -9.555 -0.335 -0.318) 9.566 8.054 ( -1.095 0.209 -0.994) 1.494 8.171 ( -4.338 0.175 -0.379) 4.358======================= Grid point 324 (70/234) =======================q-point: ( 0.19 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( 12.980 19.445 0.236) 23.381 3.096 ( 14.773 23.967 -0.212) 28.155 4.068 ( 9.752 16.716 -1.554) 19.415 4.777 ( 1.492 3.746 -0.184) 4.037 5.019 ( -1.845 -4.172 0.889) 4.647 5.479 ( -0.752 -0.603 -0.090) 0.968 6.626 ( 4.782 7.330 -0.189) 8.754 8.068 ( 0.375 -0.125 -0.788) 0.882 8.236 ( 1.840 1.428 0.148) 2.334======================= Grid point 325 (71/234) =======================q-point: ( 0.25 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.449 ( 15.241 16.416 0.859) 22.417 3.579 ( 12.232 23.003 -0.084) 26.053 4.326 ( 4.648 7.390 -1.851) 8.924 4.775 ( -7.488 4.593 0.215) 8.787 4.950 ( 2.682 -8.313 1.163) 8.812 5.483 ( 0.733 1.790 -0.036) 1.934 6.780 ( 4.276 6.919 0.117) 8.135 8.065 ( -0.112 -0.811 -0.390) 0.907 8.260 ( 0.848 -1.415 0.506) 1.725======================= Grid point 326 (72/234) =======================q-point: ( 0.31 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.868 ( 14.948 11.871 1.158) 19.124 3.986 ( 8.188 20.609 -0.182) 22.177 4.363 ( -4.887 0.607 -1.613) 5.182 4.651 ( -7.695 0.814 0.772) 7.776 4.930 ( 1.219 -3.841 1.147) 4.190 5.537 ( 2.655 2.070 -0.183) 3.371 6.911 ( 2.453 6.644 0.320) 7.089 8.052 ( -0.198 -0.865 -0.005) 0.887 8.241 ( 0.364 -3.985 0.561) 4.041======================= Grid point 327 (73/234) =======================q-point: ( 0.38 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.169 ( 7.527 4.013 0.796) 8.567 4.226 ( -5.682 6.556 -0.425) 8.686 4.295 ( 2.909 10.479 -0.362) 10.881 4.523 ( -8.689 1.407 -0.104) 8.803 4.911 ( -0.126 -1.215 1.415) 1.869 5.596 ( 2.313 -0.144 -0.115) 2.320 6.990 ( -1.025 5.675 0.279) 5.773 8.046 ( 0.124 -0.231 0.350) 0.437 8.205 ( 1.271 -5.266 0.206) 5.421======================= Grid point 328 (74/234) =======================q-point: (-0.56 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.147 ( -9.101 -4.660 -0.125) 10.226 4.264 ( 0.556 9.592 1.259) 9.691 4.282 ( -13.368 3.430 -0.922) 13.831 4.498 ( 2.677 5.283 -1.229) 6.048 4.910 ( 0.637 0.190 1.338) 1.494 5.604 ( -0.304 -1.922 0.233) 1.960 6.985 ( -4.869 3.660 0.070) 6.091 8.048 ( 0.098 0.148 0.482) 0.513 8.193 ( 3.075 -4.176 -0.305) 5.195======================= Grid point 329 (75/234) =======================q-point: (-0.50 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.832 ( -18.528 -5.537 -0.401) 19.342 3.972 ( -22.725 3.788 -0.762) 23.051 4.400 ( 0.584 3.869 -0.293) 3.923 4.614 ( 5.262 6.285 -0.456) 8.209 4.928 ( 1.769 -1.649 0.944) 2.596 5.554 ( -2.676 -1.849 0.554) 3.299 6.901 ( -7.317 1.591 -0.140) 7.489 8.052 ( 0.374 0.001 -0.009) 0.375 8.220 ( 2.910 -1.760 -0.353) 3.419======================= Grid point 330 (76/234) =======================q-point: (-0.44 0.19 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.423 ( -22.148 -2.615 -0.237) 22.303 3.566 ( -26.296 2.129 -0.641) 26.390 4.330 ( -9.415 -0.788 -1.720) 9.603 4.776 ( 1.049 8.875 0.308) 8.942 4.942 ( 5.289 -5.823 0.809) 7.908 5.494 ( -1.971 -0.795 0.428) 2.168 6.771 ( -8.246 0.547 -0.249) 8.268 8.061 ( 0.477 0.104 -0.584) 0.761 8.245 ( 0.663 -0.064 -0.133) 0.679======================= Grid point 341 (77/234) =======================q-point: ( 0.25 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.784 ( 10.349 16.014 0.610) 19.077 4.017 ( 11.556 19.309 -0.439) 22.507 4.428 ( 0.140 2.808 -1.697) 3.284 4.710 ( -3.452 -10.056 1.618) 10.755 4.894 ( 0.615 2.354 0.234) 2.445 5.529 ( 0.851 2.419 0.187) 2.571 6.921 ( 4.237 6.754 0.136) 7.974 8.050 ( -0.453 -0.593 -0.164) 0.764 8.210 ( -1.177 -3.366 0.466) 3.596======================= Grid point 342 (78/234) =======================q-point: ( 0.31 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.091 ( 8.418 9.551 1.117) 12.780 4.329 ( 3.263 7.565 -0.385) 8.248 4.385 ( -4.330 4.758 -1.541) 6.616 4.608 ( -0.463 -1.613 1.894) 2.530 4.913 ( -0.444 0.664 0.592) 0.995 5.564 ( 1.187 0.515 -0.178) 1.306 7.046 ( 1.884 6.235 0.302) 6.520 8.039 ( 0.001 -0.408 0.210) 0.458 8.146 ( -0.790 -4.980 0.745) 5.097======================= Grid point 343 (79/234) =======================q-point: ( 0.38 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.222 ( -1.355 1.427 1.010) 2.212 4.292 ( -1.166 3.482 0.069) 3.673 4.466 ( 2.371 -1.773 -0.995) 3.124 4.594 ( -8.382 9.847 0.522) 12.942 4.911 ( 0.433 0.144 1.281) 1.359 5.579 ( 0.881 -1.175 -0.234) 1.487 7.097 ( -2.624 4.346 0.255) 5.083 8.045 ( 0.526 0.082 0.720) 0.895 8.100 ( 1.797 -4.401 0.371) 4.768======================= Grid point 345 (80/234) =======================q-point: (-0.56 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.080 ( -13.011 -1.528 0.639) 13.116 4.323 ( -8.742 1.403 -0.649) 8.878 4.436 ( -1.326 3.643 0.146) 3.879 4.552 ( 1.198 2.197 0.035) 2.503 4.922 ( -0.265 0.290 0.937) 1.016 5.569 ( -0.768 -1.179 0.040) 1.408 7.043 ( -6.505 1.725 0.182) 6.733 8.044 ( 0.190 -0.553 0.430) 0.726 8.136 ( 4.553 -1.054 0.324) 4.685======================= Grid point 359 (81/234) =======================q-point: ( 0.31 0.31 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.236 ( 2.495 4.072 1.328) 4.957 4.355 ( -0.517 -0.020 -0.184) 0.549 4.405 ( -1.152 -2.240 -0.668) 2.606 4.732 ( 5.829 8.788 0.985) 10.591 4.898 ( -1.990 -2.763 0.883) 3.517 5.564 ( -0.210 -0.265 -0.387) 0.514 7.146 ( 1.705 2.897 0.253) 3.371 8.037 ( -0.313 0.275 0.601) 0.731 8.060 ( -1.140 -2.863 0.804) 3.185======================= Grid point 542 (82/234) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.330 ( -0.000 0.000 7.219) 7.219 0.330 ( 0.000 -0.000 7.219) 7.219 0.582 ( 0.000 0.000 12.623) 12.623 4.434 ( -0.000 0.000 -0.834) 0.834 4.434 ( 0.000 -0.000 -0.834) 0.834 5.621 ( 0.000 0.000 -1.457) 1.457 5.758 ( 0.000 -0.000 1.279) 1.279 7.877 ( -0.000 0.000 1.344) 1.344 7.877 ( 0.000 -0.000 1.344) 1.344======================= Grid point 543 (83/234) =======================q-point: ( 0.06 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.607 ( 4.522 2.611 10.395) 11.632 0.712 ( 22.354 12.906 3.685) 26.074 1.005 ( 37.214 21.486 2.246) 43.030 4.445 ( 1.159 0.669 -0.842) 1.581 4.510 ( 6.024 3.478 -0.650) 6.986 5.621 ( 0.022 0.013 -1.530) 1.530 5.796 ( 3.989 2.303 2.433) 5.209 7.894 ( 1.557 0.899 1.151) 2.135 7.909 ( 2.147 1.239 0.515) 2.532======================= Grid point 544 (84/234) =======================q-point: ( 0.12 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( 10.952 6.323 5.899) 13.954 1.261 ( 23.537 13.589 2.287) 27.274 1.894 ( 37.142 21.444 0.493) 42.891 4.481 ( 1.694 0.978 -0.808) 2.117 4.702 ( 9.758 5.634 -0.249) 11.270 5.610 ( -1.105 -0.638 -1.801) 2.207 5.956 ( 8.959 5.172 2.050) 10.546 7.947 ( 2.762 1.594 0.734) 3.272 7.971 ( 3.169 1.830 -0.091) 3.661======================= Grid point 545 (85/234) =======================q-point: ( 0.19 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 17.204 9.933 2.208) 19.988 1.810 ( 22.869 13.203 1.548) 26.452 2.734 ( 33.640 19.422 -0.427) 38.847 4.515 ( 1.003 0.579 -0.756) 1.383 4.940 ( 9.748 5.628 0.201) 11.257 5.570 ( -2.227 -1.286 -1.510) 2.982 6.184 ( 9.709 5.606 0.830) 11.242 8.016 ( 2.898 1.673 0.319) 3.361 8.060 ( 4.308 2.487 -0.571) 5.007======================= Grid point 546 (86/234) =======================q-point: ( 0.25 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( 21.168 12.221 0.380) 24.445 2.336 ( 21.598 12.469 0.992) 24.959 3.464 ( 27.700 15.992 -1.196) 32.007 4.520 ( -0.718 -0.415 -0.681) 1.073 5.133 ( 6.075 3.507 0.580) 7.039 5.509 ( -2.770 -1.599 -0.933) 3.332 6.399 ( 8.373 4.834 -0.018) 9.668 8.074 ( 1.880 1.085 0.051) 2.171 8.167 ( 4.602 2.657 -0.905) 5.390======================= Grid point 547 (87/234) =======================q-point: ( 0.31 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.103 ( 23.022 13.292 -0.389) 26.587 2.825 ( 19.777 11.418 0.594) 22.844 4.011 ( 17.895 10.331 -1.943) 20.754 4.476 ( -3.095 -1.787 -0.539) 3.614 5.219 ( 1.306 0.754 1.137) 1.889 5.449 ( -1.854 -1.071 -0.327) 2.166 6.578 ( 6.810 3.932 -0.334) 7.870 8.100 ( 0.280 0.162 -0.078) 0.332 8.266 ( 3.578 2.066 -1.062) 4.266======================= Grid point 548 (88/234) =======================q-point: ( 0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.645 ( 22.451 12.962 -0.857) 25.938 3.264 ( 17.240 9.954 0.314) 19.910 4.273 ( 4.102 2.368 -2.283) 5.257 4.372 ( -5.756 -3.323 -0.280) 6.652 5.185 ( -4.177 -2.411 1.756) 5.133 5.467 ( 3.879 2.239 0.089) 4.480 6.717 ( 4.844 2.797 -0.297) 5.601 8.090 ( -0.996 -0.575 -0.163) 1.162 8.330 ( 1.819 1.050 -1.126) 2.383======================= Grid point 549 (89/234) =======================q-point: ( 0.44 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.124 ( 16.647 9.611 -1.647) 19.293 3.628 ( 13.185 7.613 -0.078) 15.225 4.209 ( -7.648 -4.416 0.190) 8.833 4.243 ( -4.827 -2.787 -1.390) 5.745 5.064 ( -5.028 -2.903 1.597) 6.021 5.590 ( 5.178 2.989 0.435) 5.994 6.801 ( 2.181 1.259 -0.199) 2.526 8.061 ( -1.296 -0.748 -0.269) 1.520 8.354 ( 0.232 0.134 -1.187) 1.217======================= Grid point 550 (90/234) =======================q-point: (-0.50 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.312 ( -3.367 -1.944 -2.716) 4.743 3.794 ( -3.280 -1.894 -0.964) 3.908 4.101 ( 2.610 1.507 1.064) 3.196 4.178 ( 1.960 1.131 -0.258) 2.278 4.984 ( -1.261 -0.728 1.346) 1.983 5.666 ( 0.823 0.475 0.569) 1.108 6.818 ( -0.720 -0.416 -0.227) 0.862 8.036 ( -0.686 -0.396 -0.386) 0.881 8.346 ( -0.836 -0.482 -1.292) 1.613======================= Grid point 552 (91/234) =======================q-point: (-0.44 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.008 ( -19.319 -11.154 -2.338) 22.430 3.549 ( -14.206 -8.202 -0.538) 16.412 4.260 ( 7.664 4.425 0.471) 8.863 4.285 ( 3.924 2.265 -1.420) 4.748 5.016 ( 3.868 2.233 1.509) 4.714 5.628 ( -3.620 -2.090 0.658) 4.232 6.769 ( -3.309 -1.911 -0.410) 3.843 8.030 ( 0.123 0.071 -0.474) 0.495 8.316 ( -1.708 -0.986 -1.429) 2.436======================= Grid point 553 (92/234) =======================q-point: (-0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.493 ( -23.302 -13.454 -1.901) 26.974 3.174 ( -17.276 -9.975 -0.282) 19.951 4.271 ( -5.912 -3.413 -2.456) 7.255 4.418 ( 5.519 3.186 0.038) 6.373 5.133 ( 4.934 2.849 1.598) 5.917 5.529 ( -3.860 -2.229 0.425) 4.478 6.667 ( -5.217 -3.012 -0.627) 6.056 8.038 ( 0.387 0.223 -0.510) 0.678 8.264 ( -2.722 -1.572 -1.543) 3.502======================= Grid point 554 (93/234) =======================q-point: (-0.31 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.941 ( -22.989 -13.273 -1.471) 26.586 2.741 ( -19.354 -11.174 0.024) 22.348 3.993 ( -17.538 -10.125 -2.189) 20.369 4.518 ( 2.962 1.710 -0.242) 3.429 5.201 ( 0.137 0.079 1.304) 1.313 5.477 ( -0.352 -0.203 -0.410) 0.578 6.529 ( -6.363 -3.674 -0.638) 7.376 8.042 ( -0.124 -0.071 -0.457) 0.478 8.188 ( -3.640 -2.102 -1.543) 4.477======================= Grid point 555 (94/234) =======================q-point: (-0.25 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -20.218 -11.673 -0.468) 23.351 2.263 ( -21.085 -12.174 0.511) 24.353 3.465 ( -26.670 -15.398 -1.335) 30.825 4.559 ( 0.550 0.318 -0.414) 0.758 5.127 ( -6.242 -3.604 0.796) 7.252 5.502 ( 2.029 1.171 -1.261) 2.661 6.366 ( -7.532 -4.349 -0.184) 8.699 8.028 ( -1.089 -0.629 -0.246) 1.281 8.098 ( -3.837 -2.215 -1.326) 4.625======================= Grid point 556 (95/234) =======================q-point: (-0.19 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( -15.248 -8.803 1.921) 17.711 1.747 ( -22.564 -13.027 1.162) 26.080 2.757 ( -32.869 -18.977 -0.410) 37.956 4.548 ( -1.314 -0.758 -0.538) 1.609 4.928 ( -10.061 -5.809 0.202) 11.619 5.555 ( 2.224 1.284 -1.747) 3.106 6.170 ( -9.040 -5.219 0.798) 10.469 7.992 ( -1.935 -1.117 0.167) 2.240 8.014 ( -3.153 -1.821 -0.851) 3.739======================= Grid point 557 (96/234) =======================q-point: (-0.12 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.722 ( -8.490 -4.902 6.286) 11.646 1.202 ( -23.449 -13.538 1.993) 27.149 1.930 ( -36.798 -21.245 0.598) 42.495 4.505 ( -2.136 -1.233 -0.658) 2.553 4.686 ( -9.719 -5.611 -0.351) 11.228 5.599 ( 1.366 0.789 -1.873) 2.449 5.954 ( -8.666 -5.003 2.054) 10.216 7.942 ( -2.153 -1.243 0.709) 2.585 7.950 ( -2.279 -1.316 -0.239) 2.642======================= Grid point 558 (97/234) =======================q-point: (-0.06 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.593 ( -3.142 -1.814 10.781) 11.375 0.657 ( -21.910 -12.650 3.616) 25.557 1.044 ( -37.393 -21.589 2.281) 43.238 4.457 ( -1.666 -0.962 -0.768) 2.071 4.499 ( -5.643 -3.258 -0.727) 6.556 5.618 ( 0.294 0.170 -1.500) 1.538 5.797 ( -4.022 -2.322 2.424) 5.238 7.897 ( -1.503 -0.868 1.174) 2.095 7.903 ( -1.784 -1.030 0.450) 2.109======================= Grid point 560 (98/234) =======================q-point: ( 0.06 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( 6.152 6.706 7.510) 11.799 1.090 ( 16.065 22.862 2.340) 28.040 1.673 ( 20.074 38.039 0.874) 43.020 4.486 ( 0.620 2.945 -0.770) 3.107 4.629 ( 5.525 8.109 -0.404) 9.820 5.612 ( -0.166 -1.051 -1.818) 2.107 5.902 ( 4.605 7.933 2.338) 9.466 7.933 ( 1.280 2.612 0.600) 2.970 7.941 ( 2.094 1.807 0.239) 2.776======================= Grid point 561 (99/234) =======================q-point: ( 0.12 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( 12.911 10.650 3.483) 17.095 1.624 ( 18.260 21.116 1.596) 27.962 2.443 ( 26.114 30.085 -0.146) 39.838 4.532 ( 0.303 3.740 -0.744) 3.825 4.836 ( 8.355 7.064 0.061) 10.942 5.585 ( -1.206 -1.720 -1.683) 2.692 6.101 ( 7.517 8.477 1.247) 11.399 7.985 ( 2.204 1.665 -0.186) 2.768 8.019 ( 3.610 3.122 0.158) 4.775======================= Grid point 562 (100/234) =======================q-point: ( 0.19 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 18.063 12.997 1.112) 22.281 2.157 ( 17.917 20.193 1.008) 27.014 3.179 ( 25.700 23.024 -0.962) 34.518 4.563 ( -1.484 3.959 -0.677) 4.282 5.041 ( 7.761 3.783 0.480) 8.647 5.536 ( -2.148 -1.916 -1.219) 3.126 6.318 ( 7.558 7.247 0.256) 10.474 8.041 ( 2.541 0.713 -0.427) 2.673 8.123 ( 4.064 3.552 -0.278) 5.405======================= Grid point 563 (101/234) =======================q-point: ( 0.25 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.843 ( 21.288 13.685 0.101) 25.308 2.665 ( 16.536 19.375 0.537) 25.477 3.795 ( 20.620 15.741 -1.706) 25.998 4.553 ( -4.107 3.517 -0.549) 5.435 5.169 ( 4.389 -0.182 0.871) 4.478 5.476 ( -2.371 -1.417 -0.558) 2.818 6.510 ( 6.511 5.999 -0.245) 8.857 8.082 ( 1.622 -0.256 -0.405) 1.691 8.226 ( 3.633 2.767 -0.618) 4.608======================= Grid point 564 (102/234) =======================q-point: ( 0.31 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( 22.601 12.900 -0.319) 26.025 3.133 ( 14.338 18.253 0.201) 23.212 4.192 ( 9.952 6.927 -2.265) 12.335 4.487 ( -6.932 2.775 -0.358) 7.475 5.192 ( 0.113 -3.540 1.538) 3.862 5.446 ( 0.357 0.991 -0.084) 1.056 6.670 ( 5.029 5.064 -0.300) 7.144 8.091 ( 0.141 -0.906 -0.276) 0.957 8.301 ( 2.487 1.040 -0.822) 2.818======================= Grid point 565 (103/234) =======================q-point: ( 0.38 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.882 ( 20.815 10.119 -0.748) 23.156 3.538 ( 11.132 16.292 -0.101) 19.732 4.274 ( -2.905 -1.352 -1.367) 3.484 4.373 ( -8.863 2.607 -0.644) 9.261 5.107 ( -3.775 -4.792 1.756) 6.348 5.526 ( 5.139 3.131 0.291) 6.024 6.786 ( 2.648 4.018 -0.175) 4.815 8.073 ( -0.874 -0.926 -0.182) 1.287 8.334 ( 1.282 -0.830 -0.954) 1.801======================= Grid point 566 (104/234) =======================q-point: ( 0.44 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.247 ( 9.867 2.303 -1.687) 10.272 3.829 ( 3.854 10.906 -0.543) 11.580 4.178 ( -3.557 1.809 0.311) 4.003 4.220 ( -9.256 0.866 -0.588) 9.315 5.003 ( -2.671 -2.845 1.526) 4.190 5.636 ( 3.487 1.314 0.450) 3.753 6.841 ( -0.431 2.662 -0.113) 2.699 8.049 ( -0.978 -0.343 -0.179) 1.051 8.334 ( 0.527 -2.085 -1.081) 2.407======================= Grid point 567 (105/234) =======================q-point: (-0.50 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.180 ( -11.801 -9.592 -2.007) 15.339 3.787 ( -14.961 1.914 -0.825) 15.105 4.196 ( 4.478 5.069 0.470) 6.780 4.264 ( 3.903 7.832 -0.562) 8.769 4.976 ( 1.687 -0.093 1.465) 2.236 5.655 ( -1.261 -1.492 0.571) 2.036 6.825 ( -3.412 1.101 -0.215) 3.592 8.036 ( -0.459 0.329 -0.261) 0.622 8.315 ( -0.063 -2.395 -1.211) 2.685======================= Grid point 568 (106/234) =======================q-point: (-0.44 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( -21.006 -12.620 -1.583) 24.557 3.462 ( -20.858 -0.758 -0.581) 20.880 4.310 ( 0.159 0.928 -1.707) 1.949 4.399 ( 3.121 7.969 -0.123) 8.559 5.055 ( 5.740 1.168 1.628) 6.080 5.578 ( -4.120 -2.595 0.590) 4.905 6.747 ( -5.699 -0.344 -0.435) 5.726 8.037 ( 0.046 0.543 -0.412) 0.683 8.282 ( -1.152 -1.987 -1.293) 2.636======================= Grid point 569 (107/234) =======================q-point: (-0.38 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.229 ( -23.521 -11.563 -1.289) 26.242 3.054 ( -23.296 -2.224 -0.316) 23.404 4.180 ( -12.137 -5.191 -2.470) 13.429 4.522 ( 1.590 6.792 -0.086) 6.976 5.157 ( 4.270 -0.798 1.480) 4.589 5.495 ( -2.286 -1.088 0.111) 2.534 6.624 ( -7.087 -1.271 -0.600) 7.225 8.043 ( 0.008 0.182 -0.602) 0.629 8.231 ( -2.779 -1.270 -1.243) 3.298======================= Grid point 570 (108/234) =======================q-point: (-0.31 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( -23.014 -8.873 -0.754) 24.677 2.597 ( -25.034 -3.243 0.092) 25.244 3.786 ( -23.316 -9.425 -1.878) 25.219 4.588 ( -0.854 4.788 -0.318) 4.874 5.161 ( -1.502 -3.783 1.085) 4.213 5.484 ( 1.012 0.700 -0.767) 1.449 6.474 ( -8.052 -1.721 -0.458) 8.247 8.037 ( -0.632 -0.437 -0.760) 1.081 8.160 ( -4.200 -0.462 -0.959) 4.333======================= Grid point 571 (109/234) =======================q-point: (-0.25 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -20.214 -5.190 0.619) 20.879 2.105 ( -26.540 -3.597 0.679) 26.792 3.188 ( -31.949 -10.722 -1.008) 33.715 4.592 ( -2.682 2.428 -0.489) 3.651 5.033 ( -7.385 -4.878 0.567) 8.869 5.527 ( 2.336 1.136 -1.443) 2.971 6.300 ( -9.555 -2.093 0.178) 9.783 8.012 ( -1.477 -0.662 -0.765) 1.790 8.078 ( -4.673 0.121 -0.399) 4.692======================= Grid point 572 (110/234) =======================q-point: (-0.19 0.06 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.901 ( -15.161 -1.068 3.476) 15.591 1.591 ( -27.792 -2.436 1.403) 27.934 2.459 ( -38.503 -8.831 -0.110) 39.503 4.549 ( -3.422 0.186 -0.635) 3.486 4.826 ( -10.478 -3.019 0.029) 10.905 5.578 ( 2.040 0.830 -1.782) 2.833 6.096 ( -10.842 -1.822 1.244) 11.065 7.975 ( -2.031 -0.169 -0.511) 2.101 8.000 ( -4.251 0.180 0.306) 4.265======================= Grid point 577 (111/234) =======================q-point: ( 0.12 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( 12.511 15.924 1.419) 20.301 2.090 ( 15.501 23.868 0.819) 28.472 3.067 ( 16.916 30.013 -0.920) 34.464 4.618 ( 1.320 4.180 -0.619) 4.427 4.975 ( 4.041 6.198 0.504) 7.416 5.543 ( -1.035 -2.328 -1.392) 2.904 6.283 ( 5.694 8.949 0.358) 10.613 8.012 ( 1.537 1.110 -1.018) 2.152 8.093 ( 3.592 3.837 0.210) 5.260======================= Grid point 578 (112/234) =======================q-point: ( 0.19 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.654 ( 16.753 16.315 0.505) 23.391 2.609 ( 15.412 23.378 0.324) 28.003 3.640 ( 17.351 21.376 -1.686) 27.583 4.665 ( -1.980 5.652 -0.518) 6.011 5.082 ( 4.137 0.036 0.889) 4.232 5.497 ( -1.626 -1.702 -0.764) 2.475 6.470 ( 5.833 7.478 -0.173) 9.486 8.048 ( 1.696 0.113 -1.079) 2.013 8.193 ( 3.459 3.055 0.039) 4.615======================= Grid point 579 (113/234) =======================q-point: ( 0.25 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.138 ( 19.331 15.221 0.239) 24.606 3.103 ( 13.545 22.828 -0.036) 26.544 4.084 ( 12.408 12.108 -2.286) 17.487 4.654 ( -6.122 6.029 -0.278) 8.597 5.118 ( 2.757 -4.843 1.271) 5.716 5.461 ( -1.013 0.151 -0.122) 1.031 6.640 ( 5.166 6.630 -0.259) 8.410 8.070 ( 1.023 -0.772 -0.784) 1.503 8.269 ( 2.404 1.177 -0.126) 2.680======================= Grid point 580 (114/234) =======================q-point: ( 0.31 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.632 ( 19.782 12.640 0.136) 23.476 3.545 ( 10.538 21.393 -0.291) 23.850 4.292 ( 1.857 3.137 -2.100) 4.206 4.575 ( -9.011 5.192 -0.188) 10.401 5.084 ( 0.100 -6.538 1.681) 6.751 5.486 ( 2.489 2.616 0.214) 3.617 6.784 ( 3.552 6.070 -0.095) 7.034 8.069 ( 0.108 -1.049 -0.330) 1.105 8.300 ( 1.232 -1.230 -0.310) 1.768======================= Grid point 581 (115/234) =======================q-point: ( 0.38 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.061 ( 15.426 7.377 -0.211) 17.101 3.897 ( 5.555 18.105 -0.510) 18.945 4.251 ( -4.960 -0.633 -0.574) 5.033 4.447 ( -10.965 4.219 -0.627) 11.766 5.007 ( -1.631 -4.478 1.799) 5.094 5.579 ( 4.268 1.852 0.267) 4.660 6.881 ( 0.642 5.231 0.059) 5.270 8.058 ( -0.388 -0.485 0.070) 0.625 8.293 ( 0.773 -3.250 -0.530) 3.383======================= Grid point 582 (116/234) =======================q-point: ( 0.44 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.230 ( -1.421 -3.263 -0.816) 3.651 4.052 ( -5.777 11.110 -0.055) 12.523 4.217 ( -2.461 1.979 -0.568) 3.209 4.330 ( -2.920 8.288 -0.354) 8.794 4.956 ( -0.259 -1.549 1.743) 2.346 5.640 ( 1.462 -0.844 0.330) 1.720 6.908 ( -2.889 3.801 0.065) 4.775 8.049 ( -0.508 0.384 0.237) 0.680 8.271 ( 1.165 -3.897 -0.739) 4.134======================= Grid point 584 (117/234) =======================q-point: (-0.50 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.977 ( -16.715 -9.209 -0.693) 19.096 3.862 ( -20.941 4.811 -0.777) 21.500 4.298 ( 4.171 4.927 -0.437) 6.471 4.445 ( 2.228 8.879 -0.602) 9.174 4.974 ( 3.302 -0.353 1.683) 3.723 5.612 ( -2.386 -2.487 0.484) 3.480 6.859 ( -5.842 2.031 -0.084) 6.185 8.047 ( -0.379 0.591 0.016) 0.702 8.258 ( 1.162 -2.789 -0.777) 3.120======================= Grid point 585 (118/234) =======================q-point: (-0.44 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( -22.122 -8.518 -0.516) 23.711 3.492 ( -24.795 2.971 -0.629) 24.980 4.310 ( -5.973 -0.846 -2.333) 6.468 4.584 ( 1.782 9.807 0.130) 9.969 5.048 ( 5.665 -2.158 1.557) 6.258 5.531 ( -3.296 -1.877 0.454) 3.820 6.751 ( -7.581 0.642 -0.305) 7.614 8.047 ( -0.156 0.229 -0.510) 0.580 8.249 ( -0.282 -1.006 -0.611) 1.210======================= Grid point 586 (119/234) =======================q-point: (-0.38 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.050 ( -23.627 -5.448 -0.338) 24.250 3.056 ( -26.884 1.679 -0.338) 26.939 4.077 ( -17.002 -4.333 -2.399) 17.709 4.677 ( -1.641 7.634 -0.151) 7.810 5.101 ( 3.453 -4.181 1.332) 5.584 5.483 ( -0.636 -0.251 -0.102) 0.691 6.612 ( -8.370 0.045 -0.433) 8.382 8.043 ( -0.370 -0.044 -1.036) 1.100 8.221 ( -2.497 0.344 -0.342) 2.544======================= Grid point 587 (120/234) =======================q-point: (-0.31 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( -22.828 -1.356 0.185) 22.869 2.581 ( -28.050 0.877 0.151) 28.064 3.639 ( -26.868 -4.163 -1.737) 27.244 4.682 ( -3.822 3.147 -0.437) 4.970 5.076 ( -2.002 -3.180 0.972) 3.881 5.498 ( 1.829 0.449 -0.855) 2.068 6.457 ( -9.228 -0.047 -0.246) 9.232 8.032 ( -1.011 0.174 -1.264) 1.628 8.167 ( -4.338 1.003 -0.045) 4.453======================= Grid point 595 (121/234) =======================q-point: ( 0.19 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( 13.710 19.100 0.278) 23.513 3.092 ( 14.992 23.488 -0.205) 27.866 4.029 ( 9.556 16.227 -2.354) 18.979 4.772 ( 1.392 4.030 -0.343) 4.278 5.041 ( -1.525 -3.847 1.365) 4.357 5.477 ( -0.578 -0.039 -0.152) 0.599 6.621 ( 5.038 7.275 -0.287) 8.854 8.048 ( 0.722 -0.070 -1.189) 1.393 8.240 ( 2.252 1.346 0.192) 2.630======================= Grid point 596 (122/234) =======================q-point: ( 0.25 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.463 ( 15.659 16.410 0.535) 22.689 3.574 ( 12.385 22.668 -0.384) 25.834 4.283 ( 4.754 7.347 -2.476) 9.094 4.779 ( -7.025 5.469 0.126) 8.903 4.976 ( 2.647 -8.619 1.447) 9.132 5.485 ( 0.595 2.095 0.301) 2.199 6.780 ( 4.526 7.046 -0.055) 8.375 8.054 ( 0.385 -0.664 -0.700) 1.039 8.269 ( 0.889 -1.216 0.321) 1.540======================= Grid point 597 (123/234) =======================q-point: ( 0.31 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.886 ( 14.873 12.094 0.701) 19.182 3.979 ( 8.106 20.279 -0.530) 21.845 4.333 ( -3.657 1.189 -1.424) 4.101 4.660 ( -8.950 1.800 0.174) 9.131 4.957 ( 1.996 -4.501 1.540) 5.159 5.537 ( 2.471 2.059 0.229) 3.225 6.916 ( 2.530 6.773 0.191) 7.232 8.052 ( 0.247 -0.615 -0.029) 0.664 8.250 ( -0.019 -3.606 0.280) 3.617======================= Grid point 598 (124/234) =======================q-point: ( 0.38 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.182 ( 6.648 4.471 0.588) 8.034 4.225 ( -3.970 7.796 0.263) 8.753 4.283 ( 2.236 9.398 -0.819) 9.695 4.515 ( -9.734 1.766 -0.652) 9.914 4.945 ( 0.112 -1.213 2.005) 2.346 5.595 ( 2.509 -0.322 0.023) 2.530 6.995 ( -1.145 5.753 0.290) 5.873 8.055 ( 0.333 0.193 0.594) 0.708 8.207 ( 0.568 -4.900 0.014) 4.933======================= Grid point 599 (125/234) =======================q-point: (-0.56 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.150 ( -10.006 -3.763 0.416) 10.698 4.263 ( -12.096 3.309 -0.920) 12.574 4.284 ( -1.320 9.985 0.715) 10.098 4.476 ( 2.863 5.067 -0.969) 5.901 4.943 ( 0.240 0.117 1.903) 1.922 5.607 ( 0.157 -2.085 0.124) 2.095 6.988 ( -5.121 3.773 0.247) 6.366 8.060 ( -0.404 0.387 0.663) 0.868 8.189 ( 2.661 -3.635 -0.146) 4.507======================= Grid point 600 (126/234) =======================q-point: (-0.50 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.832 ( -19.109 -4.595 0.378) 19.657 3.958 ( -22.799 4.006 -0.655) 23.158 4.380 ( -1.220 2.518 -1.712) 3.281 4.617 ( 6.022 7.910 0.608) 9.960 4.950 ( 1.592 -2.165 1.339) 3.002 5.563 ( -2.378 -2.018 0.400) 3.144 6.900 ( -7.647 1.798 0.093) 7.856 8.052 ( -0.344 -0.199 -0.080) 0.405 8.218 ( 2.611 -0.866 0.116) 2.753======================= Grid point 601 (127/234) =======================q-point: (-0.44 0.19 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.424 ( -22.528 -1.721 0.293) 22.596 3.554 ( -26.226 2.472 -0.507) 26.347 4.288 ( -9.596 -0.936 -2.553) 9.974 4.782 ( 0.208 8.782 0.250) 8.788 4.964 ( 5.629 -5.647 1.391) 8.094 5.502 ( -2.226 -1.042 0.373) 2.485 6.767 ( -8.543 0.809 -0.134) 8.582 8.047 ( -0.052 0.029 -0.802) 0.805 8.246 ( 0.403 0.672 0.234) 0.818======================= Grid point 612 (128/234) =======================q-point: ( 0.25 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.799 ( 10.990 16.135 0.899) 19.543 4.007 ( 11.643 19.102 -0.541) 22.377 4.390 ( 0.275 3.323 -2.132) 3.958 4.746 ( -2.790 -10.063 1.967) 10.626 4.899 ( 0.515 2.909 0.254) 2.965 5.535 ( 0.515 2.335 0.340) 2.415 6.924 ( 4.487 6.882 0.208) 8.218 8.046 ( -0.143 -0.089 -0.227) 0.283 8.221 ( -0.780 -3.258 0.683) 3.419======================= Grid point 613 (129/234) =======================q-point: ( 0.31 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.116 ( 8.534 9.952 1.381) 13.182 4.318 ( 3.907 8.255 -0.683) 9.159 4.361 ( -3.921 3.959 -0.896) 5.644 4.639 ( -2.046 -0.733 1.230) 2.497 4.931 ( 0.574 0.648 1.138) 1.430 5.561 ( 0.945 0.214 -0.109) 0.975 7.053 ( 1.925 6.259 0.379) 6.560 8.046 ( 0.386 0.006 0.476) 0.613 8.162 ( -1.003 -4.645 0.855) 4.828======================= Grid point 614 (130/234) =======================q-point: ( 0.38 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.247 ( -1.976 2.029 1.549) 3.228 4.293 ( -0.709 3.250 0.009) 3.327 4.445 ( 2.319 -1.247 -1.068) 2.841 4.605 ( -9.288 10.209 0.541) 13.812 4.942 ( 0.734 -0.190 1.858) 2.007 5.573 ( 1.167 -1.455 -0.365) 1.900 7.103 ( -2.681 4.345 0.388) 5.120 8.063 ( 0.773 0.460 1.118) 1.435 8.109 ( 1.066 -4.105 0.549) 4.276======================= Grid point 616 (131/234) =======================q-point: (-0.56 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.099 ( -13.686 -0.923 1.285) 13.778 4.309 ( -9.276 1.501 -0.736) 9.426 4.422 ( -1.244 0.849 -1.339) 2.015 4.572 ( 1.073 5.814 1.705) 6.153 4.943 ( -0.736 -0.573 1.117) 1.456 5.569 ( -0.242 -1.359 -0.044) 1.381 7.049 ( -6.632 1.823 0.356) 6.888 8.053 ( -0.456 -0.888 0.464) 1.101 8.147 ( 4.295 -0.275 0.816) 4.380======================= Grid point 630 (132/234) =======================q-point: ( 0.31 0.31 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.270 ( 2.768 4.413 2.038) 5.594 4.350 ( -0.812 -0.053 -0.286) 0.862 4.390 ( -0.729 -1.736 -0.873) 2.075 4.756 ( 5.886 8.333 1.381) 10.295 4.920 ( -1.980 -2.445 1.327) 3.414 5.554 ( -0.403 -0.536 -0.600) 0.900 7.152 ( 1.700 2.863 0.386) 3.352 8.052 ( -0.188 0.662 0.944) 1.168 8.080 ( -1.017 -2.864 1.202) 3.269======================= Grid point 813 (133/234) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( -0.000 0.000 4.736) 4.736 0.445 ( 0.000 -0.000 4.736) 4.736 0.782 ( 0.000 0.000 8.184) 8.184 4.418 ( 0.000 0.000 -0.733) 0.733 4.418 ( 0.000 -0.000 -0.733) 0.733 5.599 ( 0.000 0.000 -0.853) 0.853 5.777 ( 0.000 -0.000 0.711) 0.711 7.902 ( 0.000 0.000 1.174) 1.174 7.902 ( 0.000 -0.000 1.174) 1.174======================= Grid point 814 (134/234) =======================q-point: ( 0.06 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( 20.700 11.951 2.419) 24.025 0.781 ( 2.540 1.467 7.562) 8.111 1.046 ( 34.917 20.160 1.873) 40.363 4.431 ( 1.233 0.712 -0.594) 1.543 4.496 ( 6.231 3.597 -0.705) 7.229 5.595 ( -0.378 -0.218 -1.101) 1.184 5.831 ( 4.621 2.668 1.262) 5.484 7.916 ( 1.282 0.740 1.042) 1.810 7.921 ( 1.434 0.828 0.637) 1.774======================= Grid point 815 (135/234) =======================q-point: ( 0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( 7.463 4.309 4.328) 9.643 1.296 ( 22.835 13.184 1.290) 26.400 1.906 ( 36.278 20.945 0.662) 41.896 4.469 ( 1.784 1.030 -0.427) 2.104 4.696 ( 10.125 5.846 -0.401) 11.698 5.578 ( -1.166 -0.673 -1.477) 1.999 5.989 ( 8.275 4.778 1.274) 9.640 7.960 ( 2.331 1.346 0.585) 2.755 7.968 ( 2.579 1.489 -0.216) 2.986======================= Grid point 816 (136/234) =======================q-point: ( 0.19 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 14.875 8.588 0.810) 17.195 1.831 ( 22.335 12.895 0.603) 25.797 2.728 ( 32.926 19.010 -0.237) 38.020 4.505 ( 1.088 0.628 -0.270) 1.285 4.943 ( 10.145 5.857 0.091) 11.715 5.540 ( -1.950 -1.126 -1.472) 2.690 6.196 ( 8.857 5.114 0.441) 10.237 8.019 ( 2.504 1.446 -0.013) 2.891 8.044 ( 3.810 2.200 -1.033) 4.520======================= Grid point 817 (137/234) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( 20.096 11.602 -1.314) 23.242 2.346 ( 21.154 12.213 -0.011) 24.427 3.440 ( 26.996 15.586 -1.146) 31.193 4.512 ( -0.616 -0.356 -0.130) 0.723 5.144 ( 6.420 3.707 0.608) 7.438 5.490 ( -2.186 -1.262 -1.026) 2.725 6.394 ( 7.842 4.528 -0.414) 9.065 8.070 ( 1.638 0.946 -0.511) 1.959 8.142 ( 4.315 2.491 -1.640) 5.246======================= Grid point 818 (138/234) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.077 ( 22.575 13.034 -2.241) 26.164 2.826 ( 19.467 11.239 -0.513) 22.484 3.973 ( 17.350 10.017 -1.970) 20.131 4.471 ( -2.921 -1.686 0.044) 3.373 5.240 ( 1.723 0.995 0.961) 2.209 5.445 ( -1.237 -0.714 -0.128) 1.434 6.566 ( 6.690 3.863 -0.863) 7.773 8.092 ( 0.189 0.109 -0.768) 0.799 8.237 ( 3.510 2.027 -1.893) 4.474======================= Grid point 819 (139/234) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.611 ( 22.101 12.760 -2.624) 25.655 3.259 ( 17.021 9.827 -0.837) 19.672 4.231 ( 4.511 2.604 -1.969) 5.569 4.373 ( -5.456 -3.150 0.336) 6.309 5.211 ( -4.162 -2.403 0.852) 4.881 5.476 ( 4.280 2.471 0.839) 5.013 6.705 ( 4.975 2.872 -0.844) 5.806 8.081 ( -0.996 -0.575 -0.778) 1.388 8.301 ( 1.892 1.092 -1.807) 2.835======================= Grid point 820 (140/234) =======================q-point: ( 0.44 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.078 ( 16.069 9.277 -2.909) 18.781 3.617 ( 12.820 7.401 -1.054) 14.840 4.219 ( -7.115 -4.108 0.804) 8.255 4.223 ( -3.633 -2.098 -0.726) 4.257 5.089 ( -5.061 -2.922 0.929) 5.918 5.602 ( 5.099 2.944 0.765) 5.938 6.793 ( 2.355 1.360 -0.545) 2.774 8.052 ( -1.248 -0.721 -0.609) 1.565 8.327 ( 0.351 0.203 -1.503) 1.557======================= Grid point 821 (141/234) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.261 ( -2.837 -1.638 -2.395) 4.058 3.778 ( -2.630 -1.518 -0.710) 3.119 4.119 ( 2.043 1.180 0.797) 2.490 4.172 ( 1.506 0.869 -0.319) 1.768 5.011 ( -1.032 -0.596 1.332) 1.788 5.675 ( 0.724 0.418 0.390) 0.923 6.814 ( -0.637 -0.367 -0.192) 0.760 8.029 ( -0.605 -0.350 -0.338) 0.776 8.322 ( -0.735 -0.424 -1.130) 1.413======================= Grid point 823 (142/234) =======================q-point: (-0.44 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.978 ( -18.536 -10.701 -0.745) 21.416 3.548 ( -13.817 -7.977 0.446) 15.961 4.255 ( 2.872 1.658 -1.607) 3.685 4.263 ( 7.232 4.176 -0.155) 8.353 5.050 ( 4.117 2.377 1.880) 5.112 5.635 ( -3.762 -2.172 0.050) 4.344 6.766 ( -3.351 -1.935 0.037) 3.870 8.025 ( 0.213 0.123 -0.040) 0.250 8.294 ( -1.645 -0.950 -0.798) 2.060======================= Grid point 824 (143/234) =======================q-point: (-0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.476 ( -22.878 -13.208 0.186) 26.418 3.179 ( -17.071 -9.856 0.826) 19.729 4.227 ( -6.014 -3.472 -1.980) 7.221 4.413 ( 5.264 3.039 -0.502) 6.099 5.168 ( 4.756 2.746 1.872) 5.802 5.530 ( -4.294 -2.479 -0.357) 4.972 6.662 ( -5.297 -3.058 0.077) 6.117 8.035 ( 0.460 0.266 0.194) 0.566 8.243 ( -2.676 -1.545 -0.563) 3.141======================= Grid point 825 (144/234) =======================q-point: (-0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.934 ( -22.483 -12.981 0.756) 25.972 2.751 ( -19.091 -11.022 1.048) 22.070 3.954 ( -17.064 -9.852 -1.670) 19.775 4.508 ( 2.801 1.617 -0.711) 3.312 5.229 ( -0.280 -0.162 1.418) 1.454 5.465 ( -0.902 -0.521 -0.774) 1.297 6.523 ( -6.279 -3.625 0.043) 7.250 8.041 ( -0.049 -0.028 0.306) 0.311 8.168 ( -3.558 -2.054 -0.426) 4.130======================= Grid point 826 (145/234) =======================q-point: (-0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -19.088 -11.020 1.548) 22.095 2.281 ( -20.690 -11.945 1.336) 23.928 3.439 ( -26.089 -15.063 -1.221) 30.150 4.546 ( 0.460 0.265 -0.829) 0.985 5.144 ( -6.702 -3.870 0.834) 7.784 5.479 ( 1.636 0.945 -1.037) 2.155 6.367 ( -7.085 -4.090 0.198) 8.183 8.029 ( -0.938 -0.542 0.346) 1.137 8.081 ( -3.646 -2.105 -0.333) 4.223======================= Grid point 827 (146/234) =======================q-point: (-0.19 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( -12.900 -7.448 3.159) 15.227 1.776 ( -22.038 -12.724 1.777) 25.510 2.746 ( -32.237 -18.612 -0.718) 37.231 4.534 ( -1.370 -0.791 -0.871) 1.806 4.933 ( -10.512 -6.069 0.371) 12.144 5.525 ( 2.049 1.183 -1.267) 2.684 6.185 ( -8.276 -4.778 0.708) 9.582 7.998 ( -1.654 -0.955 0.441) 1.960 8.004 ( -2.811 -1.623 -0.176) 3.251======================= Grid point 828 (147/234) =======================q-point: (-0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -5.346 -3.087 5.685) 8.392 1.246 ( -22.694 -13.102 2.407) 26.315 1.936 ( -35.984 -20.775 -0.059) 41.551 4.490 ( -2.177 -1.257 -0.866) 2.659 4.681 ( -10.116 -5.840 -0.089) 11.681 5.568 ( 1.472 0.850 -1.286) 2.132 5.987 ( -8.049 -4.647 1.321) 9.387 7.950 ( -1.814 -1.047 0.161) 2.101 7.956 ( -1.797 -1.037 0.679) 2.183======================= Grid point 829 (148/234) =======================q-point: (-0.06 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( -20.113 -11.613 3.515) 23.490 0.774 ( -1.507 -0.870 7.895) 8.084 1.077 ( -35.291 -20.375 1.083) 40.765 4.442 ( -1.678 -0.969 -0.823) 2.105 4.486 ( -5.891 -3.401 -0.495) 6.820 5.593 ( 0.626 0.361 -1.040) 1.266 5.831 ( -4.643 -2.681 1.255) 5.506 7.915 ( -1.101 -0.635 0.743) 1.472 7.919 ( -1.237 -0.714 0.991) 1.739======================= Grid point 831 (149/234) =======================q-point: ( 0.06 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( 3.743 3.880 5.888) 7.983 1.134 ( 15.222 22.147 2.073) 26.954 1.687 ( 19.762 36.925 0.506) 41.884 4.472 ( 0.753 2.938 -0.652) 3.102 4.622 ( 5.657 8.520 -0.368) 10.234 5.581 ( -0.323 -1.209 -1.324) 1.822 5.938 ( 4.356 7.518 1.400) 8.800 7.939 ( 1.083 1.273 0.214) 1.685 7.952 ( 1.685 2.250 0.685) 2.893======================= Grid point 832 (150/234) =======================q-point: ( 0.12 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( 10.333 8.737 2.498) 13.761 1.650 ( 17.715 20.637 1.055) 27.218 2.440 ( 25.681 29.301 -0.101) 38.963 4.520 ( 0.437 3.751 -0.433) 3.801 4.837 ( 8.608 7.494 -0.031) 11.413 5.554 ( -1.097 -1.571 -1.464) 2.412 6.121 ( 6.836 7.760 0.816) 10.374 7.979 ( 2.211 0.733 -0.420) 2.367 8.022 ( 2.803 3.374 0.093) 4.388======================= Grid point 833 (151/234) =======================q-point: ( 0.19 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( 16.472 12.366 -0.157) 20.598 2.170 ( 17.499 19.725 0.307) 26.370 3.161 ( 25.206 22.345 -0.863) 33.695 4.554 ( -1.368 4.018 -0.243) 4.251 5.050 ( 8.015 4.146 0.438) 9.034 5.512 ( -1.763 -1.558 -1.230) 2.655 6.320 ( 6.960 6.778 -0.038) 9.715 8.028 ( 2.758 -0.024 -0.862) 2.889 8.114 ( 3.185 3.961 -0.653) 5.125======================= Grid point 834 (152/234) =======================q-point: ( 0.25 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( 20.409 13.820 -1.496) 24.693 2.668 ( 16.257 18.944 -0.314) 24.965 3.762 ( 20.116 15.181 -1.679) 25.257 4.547 ( -3.986 3.650 -0.066) 5.405 5.186 ( 4.670 0.112 0.846) 4.747 5.466 ( -1.780 -0.942 -0.552) 2.088 6.502 ( 6.218 5.893 -0.645) 8.591 8.068 ( 1.950 -0.707 -0.988) 2.297 8.207 ( 2.922 3.297 -1.266) 4.584======================= Grid point 835 (153/234) =======================q-point: ( 0.31 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.348 ( 21.961 13.369 -2.027) 25.790 3.127 ( 14.203 17.886 -0.750) 22.851 4.149 ( 9.948 6.928 -2.092) 12.302 4.484 ( -6.822 2.864 0.112) 7.400 5.216 ( 0.329 -3.432 0.937) 3.573 5.450 ( 0.870 1.398 0.464) 1.711 6.659 ( 5.011 5.227 -0.806) 7.286 8.080 ( 0.383 -0.997 -0.863) 1.373 8.277 ( 2.065 1.542 -1.535) 3.000======================= Grid point 836 (154/234) =======================q-point: ( 0.38 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.852 ( 20.003 10.679 -2.284) 22.790 3.527 ( 11.031 15.985 -0.980) 19.446 4.250 ( -1.364 -0.283 -1.028) 1.732 4.367 ( -9.170 2.272 0.085) 9.447 5.133 ( -3.806 -4.734 0.893) 6.140 5.537 ( 5.213 3.103 0.861) 6.127 6.778 ( 2.736 4.277 -0.614) 5.114 8.065 ( -0.803 -0.718 -0.604) 1.235 8.310 ( 1.092 -0.422 -1.465) 1.876======================= Grid point 837 (155/234) =======================q-point: ( 0.44 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.207 ( 9.038 3.132 -2.331) 9.845 3.814 ( 3.685 11.082 -0.951) 11.718 4.182 ( -2.593 0.654 0.145) 2.678 4.217 ( -9.006 1.911 0.298) 9.212 5.029 ( -2.670 -2.651 1.141) 3.932 5.645 ( 3.428 1.151 0.534) 3.655 6.837 ( -0.383 2.892 -0.278) 2.930 8.044 ( -1.049 0.012 -0.312) 1.095 8.312 ( 0.454 -1.758 -1.183) 2.167======================= Grid point 838 (156/234) =======================q-point: (-0.50 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.150 ( -11.492 -8.197 -1.036) 14.154 3.777 ( -14.430 2.019 -0.178) 14.572 4.200 ( 3.800 3.987 -0.129) 5.509 4.252 ( 3.205 7.850 -0.687) 8.507 5.007 ( 1.912 0.174 1.666) 2.542 5.662 ( -1.293 -1.622 0.186) 2.082 6.823 ( -3.481 1.247 0.007) 3.698 8.032 ( -0.582 0.621 -0.069) 0.854 8.295 ( -0.117 -2.073 -0.827) 2.235======================= Grid point 839 (157/234) =======================q-point: (-0.44 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.739 ( -20.951 -11.697 0.097) 23.995 3.461 ( -20.413 -0.926 0.425) 20.438 4.274 ( -1.097 0.378 -1.851) 2.184 4.395 ( 3.410 8.156 -0.324) 8.846 5.090 ( 5.740 1.130 1.919) 6.157 5.583 ( -4.325 -2.716 -0.118) 5.108 6.744 ( -5.862 -0.277 0.113) 5.870 8.034 ( -0.037 0.560 0.061) 0.564 8.265 ( -1.244 -1.566 -0.497) 2.061======================= Grid point 840 (158/234) =======================q-point: (-0.38 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.222 ( -23.486 -10.931 0.603) 25.913 3.058 ( -22.883 -2.407 0.708) 23.020 4.137 ( -11.905 -5.146 -1.924) 13.112 4.516 ( 1.314 6.787 -0.527) 6.933 5.188 ( 3.999 -1.025 1.640) 4.442 5.491 ( -2.868 -1.228 -0.485) 3.158 6.618 ( -7.189 -1.232 0.056) 7.294 8.037 ( 0.042 -0.205 0.015) 0.209 8.217 ( -2.905 -0.656 -0.227) 2.987======================= Grid point 841 (159/234) =======================q-point: (-0.31 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.711 ( -22.538 -8.335 1.019) 24.052 2.608 ( -24.524 -3.368 0.949) 24.772 3.752 ( -22.687 -9.301 -1.554) 24.569 4.578 ( -1.036 4.779 -0.715) 4.942 5.183 ( -1.934 -3.982 1.135) 4.570 5.468 ( 0.410 0.605 -0.821) 1.099 6.470 ( -7.842 -1.629 0.034) 8.009 8.027 ( -0.419 -1.158 -0.192) 1.247 8.150 ( -4.277 0.335 0.014) 4.290======================= Grid point 842 (160/234) =======================q-point: (-0.25 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( -18.671 -4.652 1.869) 19.333 2.124 ( -25.905 -3.681 1.278) 26.197 3.167 ( -31.227 -10.574 -1.069) 32.986 4.580 ( -2.783 2.433 -0.791) 3.781 5.045 ( -7.887 -5.010 0.664) 9.368 5.501 ( 1.935 1.083 -1.144) 2.495 6.305 ( -8.896 -1.927 0.312) 9.108 8.000 ( -1.066 -1.344 -0.375) 1.756 8.077 ( -4.571 0.831 0.250) 4.653======================= Grid point 843 (161/234) =======================q-point: (-0.19 0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( -12.068 -0.781 3.606) 12.620 1.621 ( -27.036 -2.568 1.685) 27.210 2.453 ( -37.696 -8.602 -0.430) 38.667 4.535 ( -3.493 0.244 -0.763) 3.584 4.828 ( -10.993 -3.150 0.167) 11.437 5.547 ( 1.908 0.813 -1.347) 2.473 6.117 ( -9.917 -1.679 0.908) 10.099 7.967 ( -1.463 -0.507 -0.280) 1.573 8.008 ( -3.932 0.539 0.484) 3.999======================= Grid point 848 (162/234) =======================q-point: ( 0.12 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 11.286 14.708 1.251) 18.581 2.107 ( 15.008 23.386 0.824) 27.800 3.048 ( 16.576 29.246 -0.937) 33.630 4.606 ( 1.475 4.192 -0.545) 4.477 4.986 ( 4.199 6.712 0.520) 7.934 5.517 ( -0.786 -1.974 -1.223) 2.451 6.289 ( 5.255 8.334 0.244) 9.855 7.993 ( 1.315 0.753 -0.872) 1.748 8.097 ( 3.294 3.787 0.166) 5.022======================= Grid point 849 (163/234) =======================q-point: ( 0.19 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( 15.947 16.237 -0.240) 22.760 2.613 ( 15.015 22.978 0.063) 27.449 3.608 ( 16.983 20.697 -1.578) 26.819 4.658 ( -1.760 5.700 -0.286) 5.972 5.099 ( 4.218 0.463 0.850) 4.328 5.482 ( -1.158 -1.164 -0.748) 1.804 6.465 ( 5.541 7.291 -0.320) 9.163 8.026 ( 1.840 -0.103 -1.187) 2.192 8.191 ( 2.954 3.359 -0.259) 4.481======================= Grid point 850 (164/234) =======================q-point: ( 0.25 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( 18.759 15.720 -0.914) 24.491 3.098 ( 13.285 22.557 -0.510) 26.183 4.041 ( 12.261 11.803 -2.071) 17.144 4.651 ( -5.948 6.177 -0.036) 8.575 5.141 ( 2.883 -4.635 0.980) 5.546 5.461 ( -0.514 0.675 0.090) 0.853 6.632 ( 5.082 6.808 -0.556) 8.514 8.051 ( 1.426 -0.763 -1.074) 1.941 8.261 ( 1.819 1.728 -0.631) 2.587======================= Grid point 851 (165/234) =======================q-point: ( 0.31 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.622 ( 19.172 13.387 -1.163) 23.412 3.534 ( 10.384 21.263 -0.819) 23.677 4.256 ( 2.768 3.727 -1.618) 4.917 4.573 ( -9.276 5.180 -0.008) 10.624 5.109 ( 0.244 -6.482 0.941) 6.554 5.496 ( 2.644 2.716 0.744) 3.863 6.778 ( 3.578 6.413 -0.467) 7.358 8.060 ( 0.508 -0.773 -0.624) 1.116 8.288 ( 0.686 -0.596 -0.851) 1.245======================= Grid point 852 (166/234) =======================q-point: ( 0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.046 ( 14.573 8.302 -1.255) 16.819 3.885 ( 5.621 18.316 -0.779) 19.175 4.243 ( -4.034 -0.124 -0.201) 4.040 4.438 ( -10.981 4.002 -0.308) 11.692 5.037 ( -1.582 -4.210 1.144) 4.641 5.588 ( 4.202 1.605 0.597) 4.538 6.880 ( 0.662 5.564 -0.209) 5.607 8.058 ( -0.243 0.029 -0.090) 0.261 8.279 ( 0.368 -2.687 -0.871) 2.848======================= Grid point 853 (167/234) =======================q-point: ( 0.44 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.215 ( -1.746 -1.832 -0.724) 2.632 4.049 ( -6.822 11.726 -0.236) 13.568 4.209 ( -1.312 1.969 -0.294) 2.384 4.324 ( -3.096 7.276 -0.304) 7.913 4.989 ( -0.277 -1.194 1.550) 1.976 5.646 ( 1.501 -1.087 0.224) 1.866 6.909 ( -2.949 4.052 0.062) 5.012 8.054 ( -0.742 0.890 0.219) 1.179 8.257 ( 0.970 -3.379 -0.655) 3.576======================= Grid point 855 (168/234) =======================q-point: (-0.50 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.974 ( -16.820 -8.100 0.333) 18.672 3.853 ( -20.686 4.835 -0.150) 21.244 4.281 ( 2.476 3.884 -1.200) 4.759 4.438 ( 2.817 9.598 -0.176) 10.004 5.008 ( 3.307 -0.421 1.782) 3.780 5.617 ( -2.329 -2.582 0.008) 3.478 6.860 ( -6.024 2.190 0.205) 6.413 8.048 ( -0.799 0.656 0.125) 1.041 8.248 ( 1.051 -2.092 -0.239) 2.354======================= Grid point 856 (169/234) =======================q-point: (-0.44 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.533 ( -22.351 -7.878 0.712) 23.709 3.487 ( -24.490 2.871 0.170) 24.658 4.266 ( -6.343 -1.073 -2.044) 6.750 4.585 ( 1.397 10.017 -0.104) 10.114 5.080 ( 5.603 -2.460 1.640) 6.336 5.534 ( -3.549 -1.851 -0.107) 4.005 6.750 ( -7.825 0.715 0.144) 7.859 8.039 ( -0.495 -0.144 -0.216) 0.559 8.244 ( -0.441 -0.235 0.123) 0.515======================= Grid point 857 (170/234) =======================q-point: (-0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.053 ( -23.674 -5.124 0.723) 24.233 3.057 ( -26.479 1.530 0.364) 26.525 4.034 ( -16.607 -4.350 -1.964) 17.279 4.671 ( -1.961 7.585 -0.463) 7.848 5.128 ( 3.209 -4.302 1.357) 5.535 5.478 ( -1.297 -0.215 -0.358) 1.363 6.608 ( -8.471 0.061 -0.033) 8.471 8.027 ( -0.529 -0.540 -0.614) 0.974 8.221 ( -2.627 0.904 0.279) 2.792======================= Grid point 858 (171/234) =======================q-point: (-0.31 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.610 ( -22.270 -1.330 0.765) 22.323 2.589 ( -27.491 0.714 0.571) 27.506 3.606 ( -26.149 -4.138 -1.576) 26.522 4.672 ( -3.965 3.159 -0.610) 5.106 5.096 ( -2.442 -3.251 1.020) 4.191 5.481 ( 1.173 0.481 -0.805) 1.502 6.454 ( -8.931 -0.057 -0.070) 8.932 8.010 ( -0.902 -0.162 -0.897) 1.283 8.169 ( -4.335 1.193 0.255) 4.503======================= Grid point 866 (172/234) =======================q-point: ( 0.19 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 13.504 19.308 0.161) 23.562 3.089 ( 14.686 23.256 -0.061) 27.505 3.986 ( 9.346 15.852 -2.048) 18.516 4.764 ( 1.612 4.099 -0.372) 4.420 5.067 ( -1.530 -3.466 1.226) 3.982 5.473 ( -0.118 0.532 -0.158) 0.568 6.616 ( 5.008 7.406 -0.249) 8.944 8.026 ( 0.823 0.162 -1.037) 1.334 8.243 ( 2.148 1.582 0.145) 2.671======================= Grid point 867 (173/234) =======================q-point: ( 0.25 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.467 ( 15.404 16.998 -0.061) 22.939 3.566 ( 12.183 22.629 -0.462) 25.704 4.239 ( 5.155 7.555 -1.995) 9.361 4.780 ( -6.670 5.889 0.019) 8.897 5.001 ( 2.378 -8.664 1.052) 9.046 5.493 ( 0.825 2.294 0.486) 2.486 6.778 ( 4.568 7.380 -0.197) 8.682 8.040 ( 0.800 -0.276 -0.719) 1.111 8.272 ( 0.559 -0.710 0.018) 0.904======================= Grid point 868 (174/234) =======================q-point: ( 0.31 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.892 ( 14.442 12.935 -0.083) 19.388 3.968 ( 8.009 20.350 -0.582) 21.877 4.311 ( -2.272 1.940 -0.839) 3.103 4.660 ( -9.970 2.111 -0.170) 10.192 4.983 ( 2.554 -4.603 1.091) 5.376 5.545 ( 2.331 1.789 0.548) 2.989 6.918 ( 2.551 7.103 -0.022) 7.547 8.051 ( 0.736 -0.103 -0.076) 0.747 8.251 ( -0.544 -2.953 -0.102) 3.004======================= Grid point 869 (175/234) =======================q-point: ( 0.38 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.189 ( 6.096 5.631 0.121) 8.300 4.235 ( -2.679 9.177 0.768) 9.591 4.267 ( 1.578 8.535 -0.842) 8.720 4.500 ( -10.196 1.657 -0.844) 10.364 4.981 ( 0.344 -0.976 1.594) 1.901 5.597 ( 2.482 -0.729 0.156) 2.591 7.000 ( -1.166 5.982 0.168) 6.097 8.066 ( 0.530 0.775 0.570) 1.098 8.205 ( 0.017 -4.296 -0.198) 4.300======================= Grid point 870 (176/234) =======================q-point: (-0.56 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.162 ( -10.349 -2.688 0.737) 10.718 4.250 ( -12.277 3.656 -0.483) 12.819 4.288 ( -2.421 8.719 -0.350) 9.056 4.465 ( 3.664 6.344 -0.075) 7.326 4.978 ( -0.021 -0.234 1.614) 1.631 5.608 ( 0.406 -2.281 -0.060) 2.318 6.994 ( -5.219 3.921 0.306) 6.535 8.071 ( -1.025 0.436 0.502) 1.221 8.188 ( 2.591 -2.773 0.116) 3.797======================= Grid point 871 (177/234) =======================q-point: (-0.50 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.845 ( -19.491 -4.092 0.948) 19.938 3.950 ( -22.644 4.037 -0.207) 23.002 4.344 ( -2.133 1.908 -1.857) 3.412 4.632 ( 5.592 9.162 0.829) 10.766 4.975 ( 1.692 -3.088 1.175) 3.712 5.568 ( -2.194 -1.937 0.069) 2.928 6.904 ( -7.883 1.872 0.281) 8.107 8.050 ( -0.960 -0.463 -0.094) 1.070 8.224 ( 2.392 -0.136 0.513) 2.451======================= Grid point 872 (178/234) =======================q-point: (-0.44 0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.434 ( -22.862 -1.652 0.658) 22.931 3.549 ( -26.046 2.401 -0.099) 26.156 4.241 ( -9.743 -0.965 -2.114) 10.017 4.784 ( -0.849 8.533 -0.011) 8.575 4.991 ( 6.105 -5.578 1.294) 8.370 5.507 ( -2.526 -0.906 0.169) 2.689 6.767 ( -8.832 0.790 0.043) 8.868 8.033 ( -0.544 -0.160 -0.612) 0.834 8.253 ( 0.159 0.904 0.453) 1.023======================= Grid point 883 (179/234) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.815 ( 11.084 16.677 0.753) 20.038 3.999 ( 11.526 19.040 -0.346) 22.260 4.353 ( 1.053 3.722 -1.635) 4.200 4.780 ( -3.223 -9.676 1.451) 10.301 4.903 ( 0.840 3.310 0.120) 3.417 5.542 ( 0.458 2.056 0.351) 2.135 6.928 ( 4.568 7.138 0.183) 8.477 8.042 ( 0.251 0.466 -0.183) 0.560 8.234 ( -0.757 -2.887 0.577) 3.039======================= Grid point 884 (180/234) =======================q-point: ( 0.31 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.139 ( 8.444 10.803 1.000) 13.748 4.305 ( 3.982 8.553 -0.600) 9.453 4.351 ( -2.738 3.573 -0.197) 4.506 4.654 ( -3.959 0.412 0.362) 3.997 4.953 ( 1.820 0.562 1.063) 2.181 5.560 ( 0.712 -0.319 0.033) 0.781 7.059 ( 1.926 6.386 0.280) 6.676 8.055 ( 0.885 0.491 0.486) 1.123 8.176 ( -1.381 -4.092 0.595) 4.359======================= Grid point 885 (181/234) =======================q-point: ( 0.38 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.276 ( -2.371 2.895 1.364) 3.983 4.293 ( -0.738 2.826 -0.085) 2.922 4.428 ( 2.036 -1.398 -0.666) 2.558 4.614 ( -9.239 11.565 0.379) 14.808 4.976 ( 0.771 -0.615 1.548) 1.836 5.566 ( 1.368 -1.840 -0.329) 2.317 7.110 ( -2.678 4.383 0.339) 5.147 8.084 ( 0.774 0.736 1.016) 1.474 8.119 ( 0.620 -3.560 0.447) 3.641======================= Grid point 887 (182/234) =======================q-point: (-0.56 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.125 ( -14.269 -0.621 1.317) 14.344 4.297 ( -9.345 1.492 -0.437) 9.473 4.393 ( -1.893 0.667 -1.472) 2.489 4.607 ( 1.286 6.839 1.786) 7.184 4.961 ( -1.323 -1.428 0.801) 2.105 5.567 ( 0.284 -1.368 -0.103) 1.401 7.056 ( -6.711 1.838 0.359) 6.967 8.061 ( -1.096 -0.994 0.321) 1.514 8.164 ( 4.032 0.175 0.889) 4.132======================= Grid point 901 (183/234) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.308 ( 3.001 4.863 1.797) 5.991 4.345 ( -0.845 -0.231 -0.252) 0.911 4.375 ( -0.469 -1.337 -0.661) 1.563 4.781 ( 5.643 8.261 1.131) 10.068 4.944 ( -1.727 -2.192 1.134) 3.012 5.543 ( -0.612 -0.906 -0.533) 1.216 7.159 ( 1.679 2.839 0.337) 3.315 8.070 ( 0.153 0.969 0.842) 1.293 8.102 ( -1.106 -2.723 1.037) 3.116======================= Grid point 1084 (184/234) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 234Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 1.651) 1.651 0.506 ( -0.000 -0.000 1.651) 1.651 0.888 ( 0.000 0.000 2.829) 2.829 4.408 ( 0.000 0.000 -0.289) 0.289 4.408 ( -0.000 -0.000 -0.289) 0.289 5.589 ( 0.000 0.000 -0.270) 0.270 5.786 ( 0.000 -0.000 0.218) 0.218 7.918 ( -0.000 0.000 0.462) 0.462 7.918 ( -0.000 -0.000 0.462) 0.462======================= Grid point 1085 (185/234) =======================q-point: ( 0.06 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.799 ( 19.637 11.337 0.279) 22.676 0.884 ( 0.648 0.374 2.922) 3.016 1.072 ( 34.563 19.955 0.883) 39.920 4.424 ( 1.395 0.806 -0.068) 1.613 4.485 ( 6.281 3.626 -0.431) 7.266 5.581 ( -0.684 -0.395 -0.421) 0.895 5.847 ( 4.956 2.861 0.394) 5.736 7.929 ( 0.911 0.526 0.189) 1.069 7.931 ( 1.092 0.631 0.451) 1.340======================= Grid point 1086 (186/234) =======================q-point: ( 0.12 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.938 ( 5.028 2.903 1.143) 5.917 1.306 ( 22.355 12.907 -0.262) 25.815 1.918 ( 35.708 20.616 0.636) 41.237 4.466 ( 1.944 1.123 0.155) 2.251 4.688 ( 10.379 5.992 -0.373) 11.991 5.556 ( -1.363 -0.787 -0.701) 1.723 6.004 ( 7.963 4.597 0.399) 9.203 7.962 ( 1.945 1.123 -0.354) 2.273 7.967 ( 1.914 1.105 0.166) 2.217======================= Grid point 1087 (187/234) =======================q-point: ( 0.19 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( 12.838 7.412 -0.991) 14.857 1.831 ( 21.909 12.649 -0.617) 25.305 2.726 ( 32.303 18.650 0.119) 37.300 4.506 ( 1.219 0.704 0.347) 1.450 4.944 ( 10.545 6.088 -0.076) 12.177 5.517 ( -1.882 -1.087 -0.847) 2.332 6.200 ( 8.241 4.758 -0.017) 9.516 8.016 ( 2.028 1.171 -0.337) 2.366 8.023 ( 3.211 1.854 -1.026) 3.847======================= Grid point 1088 (188/234) =======================q-point: ( 0.25 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.531 ( 19.061 11.005 -2.479) 22.149 2.335 ( 20.740 11.974 -1.014) 23.970 3.424 ( 26.324 15.198 -0.539) 30.401 4.516 ( -0.504 -0.291 0.487) 0.759 5.154 ( 6.786 3.918 0.359) 7.844 5.473 ( -1.746 -1.008 -0.699) 2.133 6.384 ( 7.326 4.230 -0.591) 8.480 8.056 ( 1.300 0.751 -0.837) 1.719 8.110 ( 3.949 2.280 -1.594) 4.831======================= Grid point 1089 (189/234) =======================q-point: ( 0.31 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( 22.207 12.821 -3.116) 25.831 2.807 ( 19.161 11.063 -1.383) 22.169 3.942 ( 16.975 9.800 -1.102) 19.632 4.478 ( -2.771 -1.600 0.607) 3.256 5.253 ( 1.510 0.872 0.341) 1.777 5.445 ( -0.203 -0.117 0.130) 0.268 6.547 ( 6.510 3.759 -1.001) 7.584 8.073 ( 0.093 0.054 -1.104) 1.109 8.200 ( 3.475 2.006 -1.818) 4.405======================= Grid point 1090 (190/234) =======================q-point: ( 0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 22.037 12.723 -3.176) 25.644 3.234 ( 16.886 9.749 -1.582) 19.562 4.203 ( 5.177 2.989 -0.858) 6.040 4.384 ( -5.206 -3.006 0.780) 6.062 5.216 ( -4.295 -2.480 -0.318) 4.970 5.496 ( 4.544 2.623 1.160) 5.373 6.687 ( 5.139 2.967 -1.018) 6.021 8.063 ( -0.858 -0.495 -1.034) 1.432 8.267 ( 2.143 1.237 -1.629) 2.963======================= Grid point 1091 (191/234) =======================q-point: ( 0.44 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.022 ( 16.351 9.440 -2.729) 19.076 3.592 ( 12.875 7.433 -1.486) 14.940 4.217 ( -2.732 -1.577 0.157) 3.158 4.237 ( -6.837 -3.947 0.992) 7.957 5.097 ( -4.768 -2.753 -0.188) 5.509 5.617 ( 4.674 2.699 0.808) 5.457 6.782 ( 2.722 1.571 -0.650) 3.210 8.040 ( -0.950 -0.548 -0.668) 1.284 8.301 ( 0.767 0.443 -1.115) 1.424======================= Grid point 1092 (192/234) =======================q-point: (-0.50 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.228 ( -1.093 -0.631 -0.951) 1.580 3.769 ( -0.990 -0.572 -0.252) 1.171 4.129 ( 0.759 0.438 0.286) 0.922 4.167 ( 0.545 0.315 -0.143) 0.646 5.030 ( -0.392 -0.226 0.560) 0.720 5.680 ( 0.288 0.166 0.126) 0.355 6.811 ( -0.252 -0.146 -0.074) 0.300 8.024 ( -0.240 -0.138 -0.133) 0.307 8.306 ( -0.290 -0.167 -0.445) 0.557======================= Grid point 1094 (193/234) =======================q-point: (-0.44 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.983 ( -17.353 -10.019 1.249) 20.077 3.565 ( -13.292 -7.674 1.232) 15.398 4.229 ( 2.442 1.410 -1.042) 3.006 4.254 ( 6.907 3.988 -0.722) 8.009 5.082 ( 4.410 2.546 1.312) 5.258 5.630 ( -4.154 -2.398 -0.523) 4.825 6.771 ( -3.116 -1.799 0.457) 3.627 8.029 ( 0.540 0.312 0.413) 0.749 8.288 ( -1.277 -0.737 0.206) 1.488======================= Grid point 1095 (194/234) =======================q-point: (-0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.500 ( -22.351 -12.904 2.211) 25.903 3.203 ( -16.911 -9.763 1.567) 19.590 4.201 ( -5.752 -3.321 -0.652) 6.674 4.400 ( 5.136 2.965 -0.833) 5.988 5.200 ( 4.518 2.608 1.344) 5.387 5.517 ( -4.559 -2.632 -0.963) 5.351 6.670 ( -5.265 -3.040 0.727) 6.123 8.044 ( 0.647 0.373 0.805) 1.098 8.244 ( -2.451 -1.415 0.687) 2.912======================= Grid point 1096 (195/234) =======================q-point: (-0.31 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.967 ( -22.153 -12.790 2.572) 25.708 2.778 ( -19.013 -10.977 1.591) 22.011 3.934 ( -16.870 -9.740 -0.339) 19.483 4.493 ( 2.723 1.572 -0.865) 3.261 5.250 ( -0.868 -0.501 0.697) 1.221 5.451 ( -0.718 -0.415 -0.589) 1.017 6.531 ( -6.344 -3.662 0.685) 7.357 8.053 ( -0.037 -0.021 0.924) 0.925 8.173 ( -3.492 -2.016 0.894) 4.130======================= Grid point 1097 (196/234) =======================q-point: (-0.25 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.480 ( -18.617 -10.749 2.651) 21.660 2.310 ( -20.553 -11.866 1.538) 23.783 3.422 ( -25.967 -14.992 -0.434) 29.987 4.529 ( 0.441 0.254 -0.864) 1.003 5.155 ( -6.941 -4.007 0.278) 8.020 5.467 ( 1.566 0.904 -0.157) 1.815 6.373 ( -7.023 -4.055 0.494) 8.124 8.040 ( -1.023 -0.590 0.773) 1.411 8.086 ( -3.686 -2.128 0.811) 4.333======================= Grid point 1098 (197/234) =======================q-point: (-0.19 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.113 ( -12.008 -6.933 2.636) 14.114 1.810 ( -21.785 -12.577 1.556) 25.203 2.733 ( -32.028 -18.491 -0.558) 36.986 4.517 ( -1.333 -0.770 -0.798) 1.734 4.940 ( -10.716 -6.187 0.288) 12.377 5.511 ( 1.950 1.126 -0.211) 2.261 6.196 ( -8.014 -4.627 0.408) 9.262 8.007 ( -1.692 -0.977 0.506) 2.019 8.008 ( -2.820 -1.628 0.558) 3.304======================= Grid point 1099 (198/234) =======================q-point: (-0.12 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 617Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.924 ( -4.226 -2.440 2.703) 5.578 1.287 ( -22.285 -12.866 1.705) 25.788 1.930 ( -35.592 -20.549 -0.506) 41.101 4.474 ( -2.101 -1.213 -0.666) 2.516 4.682 ( -10.382 -5.994 0.191) 11.989 5.552 ( 1.499 0.865 -0.311) 1.758 6.004 ( -7.878 -4.549 0.451) 9.108 7.955 ( -1.646 -0.950 0.373) 1.937 7.966 ( -1.703 -0.983 0.331) 1.995======================= Grid point 1100 (199/234) =======================q-point: (-0.06 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 616Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( -19.374 -11.185 1.961) 22.457 0.882 ( -0.315 -0.182 3.115) 3.137 1.084 ( -34.705 -20.037 -0.300) 40.075 4.429 ( -1.571 -0.907 -0.491) 1.879 4.481 ( -6.147 -3.549 -0.040) 7.098 5.580 ( 0.780 0.450 -0.328) 0.958 5.847 ( -4.965 -2.867 0.376) 5.746 7.927 ( -0.776 -0.448 0.411) 0.986 7.932 ( -1.075 -0.621 0.349) 1.290======================= Grid point 1102 (200/234) =======================q-point: ( 0.06 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 2.038 2.664 2.224) 4.024 1.163 ( 13.793 22.256 0.820) 26.196 1.693 ( 20.184 35.986 0.120) 41.260 4.463 ( 1.199 2.722 -0.252) 2.985 4.616 ( 5.466 8.964 -0.147) 10.500 5.563 ( -0.585 -1.270 -0.479) 1.478 5.956 ( 4.289 7.423 0.449) 8.584 7.942 ( 0.691 0.868 0.100) 1.114 7.962 ( 1.359 2.179 0.281) 2.583======================= Grid point 1103 (201/234) =======================q-point: ( 0.12 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.043 ( 7.921 7.798 0.426) 11.123 1.661 ( 16.833 20.747 -0.023) 26.717 2.440 ( 25.580 28.570 0.105) 38.349 4.516 ( 0.796 3.604 0.072) 3.692 4.835 ( 8.715 7.910 -0.120) 11.769 5.533 ( -1.245 -1.450 -0.686) 2.031 6.131 ( 6.385 7.394 0.224) 9.772 7.971 ( 1.808 0.365 -0.383) 1.883 8.021 ( 2.061 3.421 -0.126) 3.996======================= Grid point 1104 (202/234) =======================q-point: ( 0.19 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( 14.649 12.204 -1.373) 19.116 2.167 ( 16.847 19.683 -0.584) 25.915 3.149 ( 24.788 21.767 -0.303) 32.990 4.554 ( -1.121 3.944 0.309) 4.111 5.056 ( 8.307 4.465 0.168) 9.432 5.492 ( -1.628 -1.255 -0.714) 2.176 6.317 ( 6.392 6.491 -0.259) 9.114 8.011 ( 2.584 -0.358 -0.838) 2.740 8.100 ( 2.232 4.247 -0.772) 4.859======================= Grid point 1105 (203/234) =======================q-point: ( 0.25 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( 19.332 14.213 -2.423) 24.116 2.654 ( 15.767 18.856 -1.059) 24.602 3.737 ( 19.634 14.807 -0.860) 24.607 4.551 ( -3.800 3.618 0.458) 5.267 5.199 ( 4.813 0.165 0.423) 4.834 5.457 ( -1.177 -0.378 -0.310) 1.274 6.488 ( 5.811 5.849 -0.742) 8.278 8.047 ( 2.011 -0.877 -1.071) 2.441 8.181 ( 2.143 3.786 -1.344) 4.554======================= Grid point 1106 (204/234) =======================q-point: ( 0.31 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.300 ( 21.336 14.017 -2.794) 25.680 3.106 ( 13.913 17.870 -1.381) 22.689 4.118 ( 10.086 7.167 -1.034) 12.417 4.491 ( -6.636 2.758 0.554) 7.208 5.225 ( -0.045 -3.612 -0.031) 3.613 5.462 ( 1.731 1.875 0.779) 2.668 6.642 ( 4.911 5.430 -0.953) 7.383 8.061 ( 0.526 -0.857 -1.025) 1.435 8.247 ( 1.736 2.056 -1.540) 3.100======================= Grid point 1107 (205/234) =======================q-point: ( 0.38 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.803 ( 19.620 11.451 -2.689) 22.875 3.503 ( 10.940 16.146 -1.423) 19.555 4.238 ( -0.251 0.663 -0.157) 0.726 4.374 ( -9.004 1.835 0.572) 9.207 5.139 ( -3.743 -4.596 -0.293) 5.934 5.556 ( 5.036 2.894 1.039) 5.900 6.764 ( 2.901 4.614 -0.783) 5.506 8.052 ( -0.650 -0.323 -0.735) 1.033 8.283 ( 1.181 0.036 -1.297) 1.755======================= Grid point 1108 (206/234) =======================q-point: ( 0.44 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( 9.525 4.400 -1.805) 10.646 3.795 ( 4.044 11.767 -0.947) 12.479 4.186 ( -2.833 -0.136 0.284) 2.850 4.227 ( -8.612 1.992 0.646) 8.863 5.042 ( -2.226 -2.274 0.153) 3.186 5.655 ( 3.008 0.834 0.453) 3.154 6.831 ( -0.084 3.233 -0.322) 3.250 8.038 ( -0.887 0.454 -0.301) 1.041 8.293 ( 0.771 -1.335 -0.735) 1.708======================= Grid point 1109 (207/234) =======================q-point: (-0.50 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.144 ( -10.247 -6.811 0.446) 12.312 3.780 ( -13.363 2.212 0.516) 13.555 4.193 ( 2.529 2.906 -0.457) 3.879 4.239 ( 2.865 8.160 -0.624) 8.671 5.034 ( 2.431 0.479 0.994) 2.670 5.662 ( -1.665 -1.881 -0.214) 2.522 6.825 ( -3.220 1.480 0.219) 3.551 8.033 ( -0.384 0.883 0.152) 0.974 8.286 ( 0.213 -1.655 -0.057) 1.670======================= Grid point 1110 (208/234) =======================q-point: (-0.44 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.758 ( -20.422 -11.157 1.792) 23.339 3.477 ( -19.870 -1.156 1.214) 19.941 4.246 ( -1.189 0.306 -0.981) 1.572 4.386 ( 3.190 8.360 -0.606) 8.969 5.123 ( 5.751 1.013 1.366) 5.998 5.574 ( -4.658 -2.822 -0.752) 5.497 6.751 ( -5.759 -0.223 0.594) 5.794 8.040 ( 0.183 0.490 0.514) 0.733 8.265 ( -1.037 -1.167 0.526) 1.648======================= Grid point 1111 (209/234) =======================q-point: (-0.38 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.250 ( -23.174 -10.906 2.231) 25.709 3.079 ( -22.550 -2.737 1.378) 22.757 4.113 ( -11.600 -5.143 -0.521) 12.700 4.504 ( 1.064 6.903 -0.722) 7.022 5.214 ( 3.639 -1.372 1.042) 4.026 5.478 ( -2.999 -1.039 -0.807) 3.275 6.625 ( -7.218 -1.340 0.667) 7.372 8.044 ( 0.227 -0.649 0.667) 0.958 8.223 ( -2.854 -0.320 0.860) 2.998======================= Grid point 1112 (210/234) =======================q-point: (-0.31 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.743 ( -22.094 -8.667 2.263) 23.840 2.630 ( -24.209 -3.734 1.329) 24.531 3.732 ( -22.445 -9.383 -0.438) 24.332 4.563 ( -1.179 4.895 -0.772) 5.094 5.199 ( -2.337 -4.111 0.446) 4.750 5.456 ( 0.380 0.678 -0.304) 0.835 6.475 ( -7.820 -1.787 0.502) 8.038 8.031 ( -0.275 -1.844 0.565) 1.949 8.159 ( -4.325 0.530 0.884) 4.446======================= Grid point 1113 (211/234) =======================q-point: (-0.25 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.314 ( -17.732 -5.245 2.100) 18.611 2.149 ( -25.496 -4.110 1.233) 25.854 3.151 ( -30.961 -10.535 -0.514) 32.708 4.565 ( -2.848 2.636 -0.720) 3.947 5.055 ( -8.161 -5.047 0.321) 9.600 5.487 ( 1.803 0.951 -0.239) 2.052 6.311 ( -8.636 -2.013 0.341) 8.874 7.999 ( -0.884 -1.976 0.314) 2.187 8.086 ( -4.599 0.800 0.649) 4.713======================= Grid point 1114 (212/234) =======================q-point: (-0.19 0.06 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( -10.413 -1.558 1.993) 10.716 1.649 ( -26.499 -3.240 1.127) 26.720 2.445 ( -37.330 -8.243 -0.399) 38.232 4.522 ( -3.529 0.617 -0.542) 3.623 4.832 ( -11.296 -3.384 0.192) 11.793 5.530 ( 1.889 0.629 -0.380) 2.027 6.130 ( -9.510 -1.698 0.361) 9.667 7.966 ( -1.127 -0.921 0.105) 1.460 8.017 ( -3.824 0.378 0.372) 3.860======================= Grid point 1119 (213/234) =======================q-point: ( 0.12 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( 9.432 14.480 0.499) 17.289 2.119 ( 14.116 23.420 0.350) 27.347 3.034 ( 16.467 28.711 -0.404) 33.100 4.599 ( 1.928 3.980 -0.217) 4.428 4.993 ( 4.229 7.141 0.230) 8.302 5.500 ( -0.821 -1.702 -0.486) 1.952 6.292 ( 4.834 8.078 0.080) 9.414 7.981 ( 0.784 0.728 -0.341) 1.123 8.099 ( 2.714 3.974 0.063) 4.813======================= Grid point 1120 (214/234) =======================q-point: ( 0.19 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.646 ( 14.489 16.733 -0.826) 22.150 2.610 ( 14.253 23.042 -0.326) 27.096 3.585 ( 16.680 20.267 -0.678) 26.257 4.656 ( -1.369 5.529 0.098) 5.697 5.112 ( 4.262 0.724 0.358) 4.338 5.471 ( -0.858 -0.697 -0.367) 1.165 6.459 ( 5.102 7.285 -0.305) 8.899 8.007 ( 1.561 -0.002 -0.736) 1.726 8.184 ( 2.206 3.770 -0.427) 4.389======================= Grid point 1121 (215/234) =======================q-point: ( 0.25 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.106 ( 17.755 16.588 -1.594) 24.350 3.085 ( 12.739 22.693 -0.829) 26.038 4.011 ( 12.153 11.767 -0.942) 16.942 4.654 ( -5.720 6.063 0.279) 8.340 5.153 ( 2.704 -4.682 0.254) 5.413 5.464 ( 0.178 1.188 0.252) 1.228 6.621 ( 4.802 7.067 -0.599) 8.565 8.032 ( 1.485 -0.486 -0.840) 1.775 8.246 ( 1.130 2.317 -0.848) 2.713======================= Grid point 1122 (216/234) =======================q-point: ( 0.31 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.592 ( 18.469 14.402 -1.863) 23.494 3.516 ( 10.109 21.560 -1.039) 23.835 4.234 ( 3.574 4.370 -0.524) 5.669 4.575 ( -9.322 4.878 0.229) 10.524 5.118 ( 0.085 -6.386 -0.097) 6.388 5.512 ( 2.942 2.654 0.888) 4.060 6.768 ( 3.521 6.819 -0.632) 7.700 8.048 ( 0.753 -0.301 -0.597) 1.007 8.270 ( 0.247 0.039 -1.016) 1.047======================= Grid point 1123 (217/234) =======================q-point: ( 0.38 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.017 ( 14.250 9.509 -1.633) 17.209 3.869 ( 5.751 18.977 -0.804) 19.846 4.245 ( -3.545 0.223 0.398) 3.574 4.435 ( -10.731 3.415 -0.017) 11.261 5.048 ( -1.376 -3.789 0.014) 4.031 5.601 ( 3.908 1.225 0.681) 4.152 6.874 ( 0.790 5.971 -0.386) 6.035 8.055 ( -0.096 0.621 -0.185) 0.655 8.262 ( 0.312 -2.130 -0.828) 2.307======================= Grid point 1124 (218/234) =======================q-point: ( 0.44 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.204 ( -0.918 -0.286 -0.289) 1.004 4.045 ( -7.162 12.135 -0.130) 14.092 4.206 ( -0.968 1.893 -0.089) 2.128 4.320 ( -3.450 6.567 -0.101) 7.419 5.010 ( 0.102 -0.825 0.617) 1.035 5.648 ( 1.171 -1.421 0.071) 1.843 6.910 ( -2.752 4.350 0.026) 5.147 8.057 ( -0.817 1.271 0.090) 1.513 8.248 ( 1.235 -2.824 -0.260) 3.093======================= Grid point 1126 (219/234) =======================q-point: (-0.50 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.989 ( -16.296 -7.449 1.237) 17.961 3.856 ( -20.065 4.732 0.480) 20.621 4.259 ( 1.593 3.290 -1.031) 3.798 4.436 ( 2.797 10.341 -0.073) 10.712 5.037 ( 3.544 -0.600 1.112) 3.763 5.612 ( -2.564 -2.672 -0.455) 3.731 6.866 ( -5.912 2.295 0.390) 6.354 8.051 ( -0.851 0.560 0.186) 1.035 8.250 ( 1.264 -1.502 0.402) 2.004======================= Grid point 1127 (220/234) =======================q-point: (-0.44 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.557 ( -22.180 -7.988 1.656) 23.633 3.497 ( -24.075 2.513 0.824) 24.220 4.238 ( -6.195 -1.090 -0.871) 6.350 4.581 ( 0.867 10.257 -0.291) 10.298 5.106 ( 5.549 -2.886 1.060) 6.344 5.527 ( -3.736 -1.588 -0.623) 4.107 6.756 ( -7.857 0.601 0.512) 7.897 8.039 ( -0.480 -0.547 0.239) 0.766 8.252 ( -0.393 0.080 0.749) 0.850======================= Grid point 1128 (221/234) =======================q-point: (-0.38 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.075 ( -23.511 -5.789 1.492) 24.259 3.068 ( -26.142 1.009 0.818) 26.174 4.008 ( -16.364 -4.485 -0.633) 16.979 4.661 ( -2.238 7.714 -0.506) 8.048 5.149 ( 2.977 -4.490 0.692) 5.432 5.470 ( -1.525 0.061 -0.384) 1.573 6.611 ( -8.533 -0.207 0.371) 8.543 8.022 ( -0.512 -1.102 0.154) 1.225 8.231 ( -2.653 0.814 0.721) 2.868======================= Grid point 1129 (222/234) =======================q-point: (-0.31 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.627 ( -21.816 -2.468 1.015) 21.978 2.601 ( -27.114 0.058 0.629) 27.121 3.584 ( -25.791 -4.208 -0.603) 26.139 4.661 ( -4.064 3.472 -0.469) 5.366 5.111 ( -2.733 -3.308 0.455) 4.315 5.470 ( 0.865 0.464 -0.293) 1.024 6.455 ( -8.797 -0.346 0.146) 8.805 8.000 ( -0.809 -0.749 -0.093) 1.106 8.176 ( -4.345 0.770 0.426) 4.433======================= Grid point 1137 (223/234) =======================q-point: ( 0.19 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( 12.458 19.968 0.042) 23.535 3.089 ( 13.998 23.383 0.007) 27.253 3.957 ( 9.163 15.725 -0.804) 18.217 4.759 ( 2.007 3.971 -0.166) 4.452 5.084 ( -1.711 -3.232 0.496) 3.690 5.471 ( 0.348 0.865 -0.072) 0.936 6.612 ( 4.709 7.658 -0.098) 8.991 8.012 ( 0.584 0.491 -0.409) 0.865 8.245 ( 1.627 1.996 0.053) 2.575======================= Grid point 1138 (224/234) =======================q-point: ( 0.25 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.461 ( 14.596 17.902 -0.568) 23.105 3.557 ( 11.724 22.902 -0.423) 25.732 4.212 ( 5.529 7.830 -0.741) 9.614 4.780 ( -6.438 5.897 0.058) 8.731 5.014 ( 1.996 -8.586 0.249) 8.819 5.502 ( 1.294 2.312 0.404) 2.680 6.773 ( 4.382 7.766 -0.251) 8.920 8.029 ( 0.935 0.174 -0.408) 1.035 8.269 ( 0.015 -0.138 -0.276) 0.309======================= Grid point 1139 (225/234) =======================q-point: ( 0.31 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.884 ( 13.872 13.992 -0.780) 19.718 3.957 ( 7.904 20.755 -0.482) 22.214 4.303 ( -1.169 2.558 0.065) 2.814 4.655 ( -10.591 1.764 -0.363) 10.743 4.996 ( 2.724 -4.284 0.235) 5.082 5.557 ( 2.339 1.403 0.583) 2.789 6.916 ( 2.507 7.483 -0.227) 7.895 8.049 ( 1.081 0.421 -0.071) 1.162 8.246 ( -1.009 -2.324 -0.448) 2.573======================= Grid point 1140 (226/234) =======================q-point: ( 0.38 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.187 ( 6.112 6.908 -0.380) 9.231 4.250 ( 2.516 17.384 0.141) 17.566 4.256 ( -3.582 1.021 0.338) 3.740 4.484 ( -10.022 1.135 -0.800) 10.117 5.002 ( 0.534 -0.628 0.525) 0.978 5.601 ( 2.243 -1.185 0.240) 2.549 7.001 ( -1.083 6.256 -0.032) 6.349 8.075 ( 0.619 1.252 0.308) 1.430 8.200 ( -0.120 -3.742 -0.346) 3.760======================= Grid point 1141 (227/234) =======================q-point: (-0.56 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.176 ( -9.983 -1.930 0.712) 10.193 4.246 ( -12.178 3.872 0.083) 12.779 4.274 ( -3.324 7.155 -0.993) 7.952 4.471 ( 4.153 8.085 0.568) 9.107 5.000 ( -0.007 -0.593 0.695) 0.914 5.605 ( 0.312 -2.440 -0.211) 2.469 6.999 ( -5.121 4.035 0.220) 6.524 8.077 ( -1.442 0.283 0.103) 1.474 8.193 ( 2.871 -2.001 0.328) 3.515======================= Grid point 1142 (228/234) =======================q-point: (-0.50 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.865 ( -19.478 -4.254 1.099) 19.968 3.950 ( -22.320 3.854 0.234) 22.651 4.314 ( -2.215 1.916 -1.104) 3.130 4.646 ( 4.658 9.853 0.596) 10.914 4.993 ( 1.978 -3.973 0.602) 4.479 5.566 ( -2.190 -1.650 -0.323) 2.761 6.910 ( -7.914 1.779 0.331) 8.118 8.049 ( -1.178 -0.646 -0.012) 1.343 8.235 ( 2.348 0.066 0.624) 2.430======================= Grid point 1143 (229/234) =======================q-point: (-0.44 0.19 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( -22.978 -2.432 0.769) 23.119 3.550 ( -25.837 1.944 0.260) 25.912 4.212 ( -9.767 -0.950 -0.820) 9.847 4.782 ( -1.589 8.415 -0.123) 8.565 5.010 ( 6.399 -5.706 0.646) 8.598 5.508 ( -2.706 -0.481 -0.131) 2.751 6.769 ( -8.979 0.504 0.194) 8.995 8.026 ( -0.769 -0.443 -0.120) 0.895 8.262 ( 0.043 0.591 0.458) 0.749======================= Grid point 1154 (230/234) =======================q-point: ( 0.25 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.826 ( 10.598 17.369 0.287) 20.349 3.994 ( 11.257 19.134 -0.103) 22.200 4.331 ( 1.840 3.829 -0.607) 4.291 4.799 ( -4.318 -9.025 0.525) 10.019 4.904 ( 1.483 3.336 0.021) 3.651 5.547 ( 0.705 1.716 0.152) 1.861 6.931 ( 4.448 7.401 0.072) 8.635 8.039 ( 0.492 0.841 -0.069) 0.977 8.242 ( -1.070 -2.454 0.223) 2.686======================= Grid point 1155 (231/234) =======================q-point: ( 0.31 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.151 ( 8.196 11.687 0.168) 14.275 4.296 ( 3.638 8.518 -0.338) 9.269 4.353 ( -1.224 3.408 0.485) 3.653 4.653 ( -5.520 1.398 -0.476) 5.714 4.968 ( 2.601 0.520 0.514) 2.702 5.562 ( 0.623 -0.835 0.137) 1.051 7.063 ( 1.886 6.555 0.054) 6.821 8.063 ( 1.296 0.817 0.265) 1.555 8.183 ( -1.780 -3.572 0.062) 3.991======================= Grid point 1156 (232/234) =======================q-point: ( 0.38 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.295 ( -2.363 3.617 0.539) 4.354 4.291 ( -1.092 2.443 -0.055) 2.677 4.420 ( 1.529 -1.846 -0.212) 2.407 4.619 ( -8.401 12.936 0.139) 15.425 4.997 ( 0.665 -0.918 0.593) 1.279 5.562 ( 1.374 -2.161 -0.132) 2.565 7.115 ( -2.620 4.439 0.133) 5.156 8.099 ( 0.250 0.654 0.422) 0.818 8.125 ( 0.949 -2.893 0.155) 3.049======================= Grid point 1158 (233/234) =======================q-point: (-0.56 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.145 ( -14.488 -0.750 0.741) 14.527 4.293 ( -9.191 1.364 -0.017) 9.292 4.369 ( -2.421 1.517 -1.087) 3.057 4.636 ( 1.453 6.582 1.235) 6.853 4.971 ( -1.728 -1.997 0.187) 2.647 5.565 ( 0.554 -1.197 -0.146) 1.327 7.061 ( -6.705 1.766 0.197) 6.936 8.065 ( -1.445 -0.892 0.052) 1.699 8.178 ( 3.902 0.152 0.524) 3.940======================= Grid point 1172 (234/234) =======================q-point: ( 0.31 0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.24e-05 1.56e-04 1.56e-04 Number of triplets: 1152Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.333 ( 3.084 5.209 0.711) 6.095 4.341 ( -0.581 -0.499 -0.098) 0.772 4.366 ( -0.485 -1.083 -0.240) 1.211 4.796 ( 5.215 8.464 0.431) 9.951 4.960 ( -1.385 -2.101 0.438) 2.554 5.535 ( -0.727 -1.196 -0.212) 1.416 7.164 ( 1.652 2.834 0.133) 3.282 8.082 ( 0.488 1.093 0.335) 1.243 8.116 ( -1.302 -2.543 0.406) 2.886=================== 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 3/20736 10.0 282.722 282.722 17.272 0.000 0.000 0.000 3/20736 20.0 313.424 313.424 8.192 0.000 0.000 0.000 3/20736 30.0 244.976 244.976 5.243 0.000 -0.000 0.000 3/20736 40.0 183.824 183.824 3.751 0.000 -0.000 0.000 3/20736 50.0 140.567 140.567 2.869 0.000 -0.000 0.000 3/20736 60.0 111.083 111.083 2.305 -0.000 -0.000 0.000 3/20736 70.0 90.745 90.745 1.921 -0.000 -0.000 0.000 3/20736 80.0 76.286 76.286 1.647 -0.000 -0.000 0.000 3/20736 90.0 65.652 65.652 1.442 -0.000 -0.000 0.000 3/20736 100.0 57.578 57.578 1.283 -0.000 -0.000 0.000 3/20736 110.0 51.270 51.270 1.157 -0.000 -0.000 0.000 3/20736 120.0 46.220 46.220 1.053 -0.000 -0.000 0.000 3/20736 130.0 42.091 42.091 0.968 -0.000 -0.000 0.000 3/20736 140.0 38.655 38.655 0.895 -0.000 -0.000 0.000 3/20736 150.0 35.751 35.751 0.833 -0.000 -0.000 0.000 3/20736 160.0 33.265 33.265 0.779 -0.000 -0.000 0.000 3/20736 170.0 31.111 31.111 0.732 -0.000 -0.000 0.000 3/20736 180.0 29.226 29.226 0.690 -0.000 -0.000 0.000 3/20736 190.0 27.563 27.563 0.653 -0.000 -0.000 0.000 3/20736 200.0 26.084 26.084 0.620 -0.000 -0.000 0.000 3/20736 210.0 24.760 24.760 0.590 -0.000 -0.000 0.000 3/20736 220.0 23.568 23.568 0.563 -0.000 -0.000 0.000 3/20736 230.0 22.487 22.487 0.538 -0.000 -0.000 0.000 3/20736 240.0 21.504 21.504 0.516 -0.000 -0.000 0.000 3/20736 250.0 20.605 20.605 0.495 -0.000 -0.000 0.000 3/20736 260.0 19.780 19.780 0.476 -0.000 -0.000 0.000 3/20736 270.0 19.020 19.020 0.458 -0.000 -0.000 0.000 3/20736 280.0 18.317 18.317 0.442 -0.000 -0.000 0.000 3/20736 290.0 17.665 17.665 0.427 -0.000 -0.000 0.000 3/20736 300.0 17.059 17.059 0.412 -0.000 -0.000 0.000 3/20736 310.0 16.494 16.494 0.399 -0.000 -0.000 0.000 3/20736 320.0 15.965 15.965 0.387 -0.000 -0.000 0.000 3/20736 330.0 15.470 15.470 0.375 -0.000 -0.000 0.000 3/20736 340.0 15.005 15.005 0.364 -0.000 -0.000 0.000 3/20736 350.0 14.568 14.568 0.354 -0.000 -0.000 0.000 3/20736 360.0 14.156 14.156 0.344 -0.000 -0.000 0.000 3/20736 370.0 13.767 13.767 0.335 -0.000 -0.000 0.000 3/20736 380.0 13.399 13.399 0.326 -0.000 -0.000 0.000 3/20736 390.0 13.050 13.050 0.317 -0.000 -0.000 0.000 3/20736 400.0 12.719 12.719 0.310 -0.000 -0.000 0.000 3/20736 410.0 12.405 12.405 0.302 -0.000 -0.000 0.000 3/20736 420.0 12.106 12.106 0.295 -0.000 -0.000 0.000 3/20736 430.0 11.821 11.821 0.288 -0.000 -0.000 0.000 3/20736 440.0 11.550 11.550 0.282 -0.000 -0.000 0.000 3/20736 450.0 11.291 11.291 0.275 -0.000 -0.000 0.000 3/20736 460.0 11.043 11.043 0.269 -0.000 -0.000 0.000 3/20736 470.0 10.806 10.806 0.264 -0.000 -0.000 0.000 3/20736 480.0 10.579 10.579 0.258 -0.000 -0.000 0.000 3/20736 490.0 10.362 10.362 0.253 -0.000 -0.000 0.000 3/20736 500.0 10.153 10.153 0.248 -0.000 -0.000 0.000 3/20736 510.0 9.953 9.953 0.243 -0.000 -0.000 0.000 3/20736 520.0 9.760 9.760 0.238 -0.000 -0.000 0.000 3/20736 530.0 9.575 9.575 0.234 -0.000 -0.000 0.000 3/20736 540.0 9.397 9.397 0.230 -0.000 -0.000 0.000 3/20736 550.0 9.225 9.225 0.225 -0.000 -0.000 0.000 3/20736 560.0 9.059 9.059 0.221 -0.000 -0.000 0.000 3/20736 570.0 8.900 8.900 0.218 -0.000 -0.000 0.000 3/20736 580.0 8.746 8.746 0.214 -0.000 -0.000 0.000 3/20736 590.0 8.597 8.597 0.210 -0.000 -0.000 0.000 3/20736 600.0 8.453 8.453 0.207 -0.000 -0.000 0.000 3/20736 610.0 8.314 8.314 0.203 -0.000 -0.000 0.000 3/20736 620.0 8.180 8.180 0.200 -0.000 -0.000 0.000 3/20736 630.0 8.049 8.049 0.197 -0.000 -0.000 0.000 3/20736 640.0 7.923 7.923 0.194 -0.000 -0.000 0.000 3/20736 650.0 7.801 7.801 0.191 -0.000 -0.000 0.000 3/20736 660.0 7.683 7.683 0.188 -0.000 -0.000 0.000 3/20736 670.0 7.568 7.568 0.185 -0.000 -0.000 0.000 3/20736 680.0 7.456 7.456 0.183 -0.000 -0.000 0.000 3/20736 690.0 7.348 7.348 0.180 -0.000 -0.000 0.000 3/20736 700.0 7.243 7.243 0.177 -0.000 -0.000 0.000 3/20736 710.0 7.141 7.141 0.175 -0.000 -0.000 0.000 3/20736 720.0 7.041 7.041 0.172 -0.000 -0.000 0.000 3/20736 730.0 6.945 6.945 0.170 -0.000 -0.000 0.000 3/20736 740.0 6.851 6.851 0.168 -0.000 -0.000 0.000 3/20736 750.0 6.760 6.760 0.166 -0.000 -0.000 0.000 3/20736 760.0 6.671 6.671 0.163 -0.000 -0.000 0.000 3/20736 770.0 6.584 6.584 0.161 -0.000 -0.000 0.000 3/20736 780.0 6.499 6.499 0.159 -0.000 -0.000 0.000 3/20736 790.0 6.417 6.417 0.157 -0.000 -0.000 0.000 3/20736 800.0 6.337 6.337 0.155 -0.000 -0.000 0.000 3/20736 810.0 6.259 6.259 0.153 -0.000 -0.000 0.000 3/20736 820.0 6.182 6.182 0.152 -0.000 -0.000 0.000 3/20736 830.0 6.108 6.108 0.150 -0.000 -0.000 0.000 3/20736 840.0 6.035 6.035 0.148 -0.000 -0.000 0.000 3/20736 850.0 5.964 5.964 0.146 -0.000 -0.000 0.000 3/20736 860.0 5.895 5.895 0.145 -0.000 -0.000 0.000 3/20736 870.0 5.827 5.827 0.143 -0.000 -0.000 0.000 3/20736 880.0 5.761 5.761 0.141 -0.000 -0.000 0.000 3/20736 890.0 5.696 5.696 0.140 -0.000 -0.000 0.000 3/20736 900.0 5.633 5.633 0.138 -0.000 -0.000 0.000 3/20736 910.0 5.571 5.571 0.137 -0.000 -0.000 0.000 3/20736 920.0 5.510 5.510 0.135 -0.000 -0.000 0.000 3/20736 930.0 5.451 5.451 0.134 -0.000 -0.000 0.000 3/20736 940.0 5.393 5.393 0.132 -0.000 -0.000 0.000 3/20736 950.0 5.336 5.336 0.131 -0.000 -0.000 0.000 3/20736 960.0 5.281 5.281 0.130 -0.000 -0.000 0.000 3/20736 970.0 5.226 5.226 0.128 -0.000 -0.000 0.000 3/20736 980.0 5.173 5.173 0.127 -0.000 -0.000 0.000 3/20736 990.0 5.121 5.121 0.126 -0.000 -0.000 0.000 3/20736 1000.0 5.070 5.070 0.124 -0.000 -0.000 0.000 3/20736Thermal conductivity related properties were written into "kappa-m16169.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:12:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|