# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/8bb93777-4ef0-4763-9849-7cef95439a64/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 CdBr2 / P6_3mc (186) / materials id 27934](https://mdr.nims.go.jp/datasets/7caf966d-3ba0-4098-ae4c-363dbdbea837) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:39:19]-------------------------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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3mc (186)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 3.965987830435971 0.000000000000000 0.000000000000000 b -1.982993915217985 3.434646212257481 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 2 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 *3 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 4 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 *5 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 6 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.965987830435971 0.000000000000000 0.000000000000000 b -1.982993915217985 3.434646212257481 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 > 1 2 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 > 2 *3 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 > 3 4 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 > 4 *5 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 > 5 6 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 15.863951321743883 0.000000000000000 0.000000000000000 b -7.931975660871940 13.738584849029923 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): *1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 > 1 2 Br 0.25000000000000 0.00000000000000 0.24764503907909 79.904 > 1 3 Br 0.50000000000000 0.00000000000000 0.24764503907909 79.904 > 1 4 Br 0.75000000000000 0.00000000000000 0.24764503907909 79.904 > 1 5 Br 0.00000000000000 0.25000000000000 0.24764503907909 79.904 > 1 6 Br 0.25000000000000 0.25000000000000 0.24764503907909 79.904 > 1 7 Br 0.50000000000000 0.25000000000000 0.24764503907909 79.904 > 1 8 Br 0.75000000000000 0.25000000000000 0.24764503907909 79.904 > 1 9 Br 0.00000000000000 0.50000000000000 0.24764503907909 79.904 > 1 10 Br 0.25000000000000 0.50000000000000 0.24764503907909 79.904 > 1 11 Br 0.50000000000000 0.50000000000000 0.24764503907909 79.904 > 1 12 Br 0.75000000000000 0.50000000000000 0.24764503907909 79.904 > 1 13 Br 0.00000000000000 0.75000000000000 0.24764503907909 79.904 > 1 14 Br 0.25000000000000 0.75000000000000 0.24764503907909 79.904 > 1 15 Br 0.50000000000000 0.75000000000000 0.24764503907909 79.904 > 1 16 Br 0.75000000000000 0.75000000000000 0.24764503907909 79.904 > 1 17 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 > 2 18 Br 0.25000000000000 0.00000000000000 0.74764503907909 79.904 > 2 19 Br 0.50000000000000 0.00000000000000 0.74764503907909 79.904 > 2 20 Br 0.75000000000000 0.00000000000000 0.74764503907909 79.904 > 2 21 Br 0.00000000000000 0.25000000000000 0.74764503907909 79.904 > 2 22 Br 0.25000000000000 0.25000000000000 0.74764503907909 79.904 > 2 23 Br 0.50000000000000 0.25000000000000 0.74764503907909 79.904 > 2 24 Br 0.75000000000000 0.25000000000000 0.74764503907909 79.904 > 2 25 Br 0.00000000000000 0.50000000000000 0.74764503907909 79.904 > 2 26 Br 0.25000000000000 0.50000000000000 0.74764503907909 79.904 > 2 27 Br 0.50000000000000 0.50000000000000 0.74764503907909 79.904 > 2 28 Br 0.75000000000000 0.50000000000000 0.74764503907909 79.904 > 2 29 Br 0.00000000000000 0.75000000000000 0.74764503907909 79.904 > 2 30 Br 0.25000000000000 0.75000000000000 0.74764503907909 79.904 > 2 31 Br 0.50000000000000 0.75000000000000 0.74764503907909 79.904 > 2 32 Br 0.75000000000000 0.75000000000000 0.74764503907909 79.904 > 2 *33 Br 0.08333333333333 0.16666666666667 0.00235240763865 79.904 > 3 34 Br 0.33333333333333 0.16666666666667 0.00235240763865 79.904 > 3 35 Br 0.58333333333333 0.16666666666667 0.00235240763865 79.904 > 3 36 Br 0.83333333333333 0.16666666666667 0.00235240763865 79.904 > 3 37 Br 0.08333333333333 0.41666666666667 0.00235240763865 79.904 > 3 38 Br 0.33333333333333 0.41666666666667 0.00235240763865 79.904 > 3 39 Br 0.58333333333333 0.41666666666667 0.00235240763865 79.904 > 3 40 Br 0.83333333333333 0.41666666666667 0.00235240763865 79.904 > 3 41 Br 0.08333333333333 0.66666666666667 0.00235240763865 79.904 > 3 42 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 > 3 43 Br 0.58333333333333 0.66666666666667 0.00235240763865 79.904 > 3 44 Br 0.83333333333333 0.66666666666667 0.00235240763865 79.904 > 3 45 Br 0.08333333333333 0.91666666666667 0.00235240763865 79.904 > 3 46 Br 0.33333333333333 0.91666666666667 0.00235240763865 79.904 > 3 47 Br 0.58333333333333 0.91666666666667 0.00235240763865 79.904 > 3 48 Br 0.83333333333333 0.91666666666667 0.00235240763865 79.904 > 3 49 Br 0.16666666666667 0.08333333333333 0.50235240763864 79.904 > 4 50 Br 0.41666666666667 0.08333333333333 0.50235240763864 79.904 > 4 51 Br 0.66666666666667 0.08333333333333 0.50235240763864 79.904 > 4 52 Br 0.91666666666667 0.08333333333333 0.50235240763864 79.904 > 4 53 Br 0.16666666666667 0.33333333333333 0.50235240763864 79.904 > 4 54 Br 0.41666666666667 0.33333333333333 0.50235240763864 79.904 > 4 55 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 > 4 56 Br 0.91666666666667 0.33333333333333 0.50235240763864 79.904 > 4 57 Br 0.16666666666667 0.58333333333333 0.50235240763864 79.904 > 4 58 Br 0.41666666666667 0.58333333333333 0.50235240763864 79.904 > 4 59 Br 0.66666666666667 0.58333333333333 0.50235240763864 79.904 > 4 60 Br 0.91666666666667 0.58333333333333 0.50235240763864 79.904 > 4 61 Br 0.16666666666667 0.83333333333333 0.50235240763864 79.904 > 4 62 Br 0.41666666666667 0.83333333333333 0.50235240763864 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.50235240763864 79.904 > 4 64 Br 0.91666666666667 0.83333333333333 0.50235240763864 79.904 > 4 *65 Cd 0.16666666666667 0.08333333333333 0.12500256328226 112.411 > 5 66 Cd 0.41666666666667 0.08333333333333 0.12500256328226 112.411 > 5 67 Cd 0.66666666666667 0.08333333333333 0.12500256328226 112.411 > 5 68 Cd 0.91666666666667 0.08333333333333 0.12500256328226 112.411 > 5 69 Cd 0.16666666666667 0.33333333333333 0.12500256328226 112.411 > 5 70 Cd 0.41666666666667 0.33333333333333 0.12500256328226 112.411 > 5 71 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 > 5 72 Cd 0.91666666666667 0.33333333333333 0.12500256328226 112.411 > 5 73 Cd 0.16666666666667 0.58333333333333 0.12500256328226 112.411 > 5 74 Cd 0.41666666666667 0.58333333333333 0.12500256328226 112.411 > 5 75 Cd 0.66666666666667 0.58333333333333 0.12500256328226 112.411 > 5 76 Cd 0.91666666666667 0.58333333333333 0.12500256328226 112.411 > 5 77 Cd 0.16666666666667 0.83333333333333 0.12500256328226 112.411 > 5 78 Cd 0.41666666666667 0.83333333333333 0.12500256328226 112.411 > 5 79 Cd 0.66666666666667 0.83333333333333 0.12500256328226 112.411 > 5 80 Cd 0.91666666666667 0.83333333333333 0.12500256328226 112.411 > 5 81 Cd 0.08333333333333 0.16666666666667 0.62500256328226 112.411 > 6 82 Cd 0.33333333333333 0.16666666666667 0.62500256328226 112.411 > 6 83 Cd 0.58333333333333 0.16666666666667 0.62500256328226 112.411 > 6 84 Cd 0.83333333333333 0.16666666666667 0.62500256328226 112.411 > 6 85 Cd 0.08333333333333 0.41666666666667 0.62500256328226 112.411 > 6 86 Cd 0.33333333333333 0.41666666666667 0.62500256328226 112.411 > 6 87 Cd 0.58333333333333 0.41666666666667 0.62500256328226 112.411 > 6 88 Cd 0.83333333333333 0.41666666666667 0.62500256328226 112.411 > 6 89 Cd 0.08333333333333 0.66666666666667 0.62500256328226 112.411 > 6 90 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411 > 6 91 Cd 0.58333333333333 0.66666666666667 0.62500256328226 112.411 > 6 92 Cd 0.83333333333333 0.66666666666667 0.62500256328226 112.411 > 6 93 Cd 0.08333333333333 0.91666666666667 0.62500256328226 112.411 > 6 94 Cd 0.33333333333333 0.91666666666667 0.62500256328226 112.411 > 6 95 Cd 0.58333333333333 0.91666666666667 0.62500256328226 112.411 > 6 96 Cd 0.83333333333333 0.91666666666667 0.62500256328226 112.411 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.4611378 -0.0000000 0.0000000 0.0000000 4.4611378 0.0000000 0.0000000 0.0000000 3.6451064-------------------------- Born effective charges -------------------------- 1 Br -1.3665352 0.0000000 0.0000000 0.0000000 -1.3665352 0.0000000 0.0000000 0.0000000 -0.7698525 2 Br -1.3665352 0.0000000 0.0000000 0.0000000 -1.3665352 0.0000000 0.0000000 0.0000000 -0.7698525 3 Br -1.3755902 0.0000000 0.0000000 0.0000000 -1.3755902 0.0000000 0.0000000 0.0000000 -0.7637928 4 Br -1.3755902 0.0000000 0.0000000 0.0000000 -1.3755902 0.0000000 0.0000000 0.0000000 -0.7637928 5 Cd 2.7421254 -0.0000000 0.0000000 0.0000000 2.7421254 0.0000000 0.0000000 0.0000000 1.5336453 6 Cd 2.7421254 -0.0000000 0.0000000 0.0000000 2.7421254 0.0000000 0.0000000 0.0000000 1.5336453----------------------------------------------------------------------------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: 288/288Permutation basis: 2988/2988Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 267Number of blocks in projector: 204Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 120Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 57Use standard eigh solver.Tree of FC basis block matrices:- (267, 261), data: False|-- (57, 54), data: True|-- (90, 90), data: True|-- (120, 117), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.174Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.181--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288Permutation basis: 2988/2988Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 267Number of blocks in projector: 204Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 120Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 90Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 57Use standard eigh solver.Tree of FC basis block matrices:- (267, 261), data: False|-- (57, 54), data: True|-- (90, 90), data: True|-- (120, 117), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 06:39:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:39:22]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [4 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.965987830435971 0.000000000000000 0.000000000000000 b -1.982993915217985 3.434646212257481 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 2 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 3 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 4 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 5 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 6 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 15.863951321743883 0.000000000000000 0.000000000000000 b -7.931975660871940 13.738584849029923 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 > 1 2 Br 0.25000000000000 0.00000000000000 0.24764503907909 79.904 > 1 3 Br 0.50000000000000 0.00000000000000 0.24764503907909 79.904 > 1 4 Br 0.75000000000000 0.00000000000000 0.24764503907909 79.904 > 1 5 Br 0.00000000000000 0.25000000000000 0.24764503907909 79.904 > 1 6 Br 0.25000000000000 0.25000000000000 0.24764503907909 79.904 > 1 7 Br 0.50000000000000 0.25000000000000 0.24764503907909 79.904 > 1 8 Br 0.75000000000000 0.25000000000000 0.24764503907909 79.904 > 1 9 Br 0.00000000000000 0.50000000000000 0.24764503907909 79.904 > 1 10 Br 0.25000000000000 0.50000000000000 0.24764503907909 79.904 > 1 11 Br 0.50000000000000 0.50000000000000 0.24764503907909 79.904 > 1 12 Br 0.75000000000000 0.50000000000000 0.24764503907909 79.904 > 1 13 Br 0.00000000000000 0.75000000000000 0.24764503907909 79.904 > 1 14 Br 0.25000000000000 0.75000000000000 0.24764503907909 79.904 > 1 15 Br 0.50000000000000 0.75000000000000 0.24764503907909 79.904 > 1 16 Br 0.75000000000000 0.75000000000000 0.24764503907909 79.904 > 1 17 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 > 17 18 Br 0.25000000000000 0.00000000000000 0.74764503907909 79.904 > 17 19 Br 0.50000000000000 0.00000000000000 0.74764503907909 79.904 > 17 20 Br 0.75000000000000 0.00000000000000 0.74764503907909 79.904 > 17 21 Br 0.00000000000000 0.25000000000000 0.74764503907909 79.904 > 17 22 Br 0.25000000000000 0.25000000000000 0.74764503907909 79.904 > 17 23 Br 0.50000000000000 0.25000000000000 0.74764503907909 79.904 > 17 24 Br 0.75000000000000 0.25000000000000 0.74764503907909 79.904 > 17 25 Br 0.00000000000000 0.50000000000000 0.74764503907909 79.904 > 17 26 Br 0.25000000000000 0.50000000000000 0.74764503907909 79.904 > 17 27 Br 0.50000000000000 0.50000000000000 0.74764503907909 79.904 > 17 28 Br 0.75000000000000 0.50000000000000 0.74764503907909 79.904 > 17 29 Br 0.00000000000000 0.75000000000000 0.74764503907909 79.904 > 17 30 Br 0.25000000000000 0.75000000000000 0.74764503907909 79.904 > 17 31 Br 0.50000000000000 0.75000000000000 0.74764503907909 79.904 > 17 32 Br 0.75000000000000 0.75000000000000 0.74764503907909 79.904 > 17 33 Br 0.08333333333333 0.16666666666667 0.00235240763865 79.904 > 33 34 Br 0.33333333333333 0.16666666666667 0.00235240763865 79.904 > 33 35 Br 0.58333333333333 0.16666666666667 0.00235240763865 79.904 > 33 36 Br 0.83333333333333 0.16666666666667 0.00235240763865 79.904 > 33 37 Br 0.08333333333333 0.41666666666667 0.00235240763865 79.904 > 33 38 Br 0.33333333333333 0.41666666666667 0.00235240763865 79.904 > 33 39 Br 0.58333333333333 0.41666666666667 0.00235240763865 79.904 > 33 40 Br 0.83333333333333 0.41666666666667 0.00235240763865 79.904 > 33 41 Br 0.08333333333333 0.66666666666667 0.00235240763865 79.904 > 33 42 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 > 33 43 Br 0.58333333333333 0.66666666666667 0.00235240763865 79.904 > 33 44 Br 0.83333333333333 0.66666666666667 0.00235240763865 79.904 > 33 45 Br 0.08333333333333 0.91666666666667 0.00235240763865 79.904 > 33 46 Br 0.33333333333333 0.91666666666667 0.00235240763865 79.904 > 33 47 Br 0.58333333333333 0.91666666666667 0.00235240763865 79.904 > 33 48 Br 0.83333333333333 0.91666666666667 0.00235240763865 79.904 > 33 49 Br 0.16666666666667 0.08333333333333 0.50235240763864 79.904 > 49 50 Br 0.41666666666667 0.08333333333333 0.50235240763864 79.904 > 49 51 Br 0.66666666666667 0.08333333333333 0.50235240763864 79.904 > 49 52 Br 0.91666666666667 0.08333333333333 0.50235240763864 79.904 > 49 53 Br 0.16666666666667 0.33333333333333 0.50235240763864 79.904 > 49 54 Br 0.41666666666667 0.33333333333333 0.50235240763864 79.904 > 49 55 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 > 49 56 Br 0.91666666666667 0.33333333333333 0.50235240763864 79.904 > 49 57 Br 0.16666666666667 0.58333333333333 0.50235240763864 79.904 > 49 58 Br 0.41666666666667 0.58333333333333 0.50235240763864 79.904 > 49 59 Br 0.66666666666667 0.58333333333333 0.50235240763864 79.904 > 49 60 Br 0.91666666666667 0.58333333333333 0.50235240763864 79.904 > 49 61 Br 0.16666666666667 0.83333333333333 0.50235240763864 79.904 > 49 62 Br 0.41666666666667 0.83333333333333 0.50235240763864 79.904 > 49 63 Br 0.66666666666667 0.83333333333333 0.50235240763864 79.904 > 49 64 Br 0.91666666666667 0.83333333333333 0.50235240763864 79.904 > 49 65 Cd 0.16666666666667 0.08333333333333 0.12500256328226 112.411 > 65 66 Cd 0.41666666666667 0.08333333333333 0.12500256328226 112.411 > 65 67 Cd 0.66666666666667 0.08333333333333 0.12500256328226 112.411 > 65 68 Cd 0.91666666666667 0.08333333333333 0.12500256328226 112.411 > 65 69 Cd 0.16666666666667 0.33333333333333 0.12500256328226 112.411 > 65 70 Cd 0.41666666666667 0.33333333333333 0.12500256328226 112.411 > 65 71 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 > 65 72 Cd 0.91666666666667 0.33333333333333 0.12500256328226 112.411 > 65 73 Cd 0.16666666666667 0.58333333333333 0.12500256328226 112.411 > 65 74 Cd 0.41666666666667 0.58333333333333 0.12500256328226 112.411 > 65 75 Cd 0.66666666666667 0.58333333333333 0.12500256328226 112.411 > 65 76 Cd 0.91666666666667 0.58333333333333 0.12500256328226 112.411 > 65 77 Cd 0.16666666666667 0.83333333333333 0.12500256328226 112.411 > 65 78 Cd 0.41666666666667 0.83333333333333 0.12500256328226 112.411 > 65 79 Cd 0.66666666666667 0.83333333333333 0.12500256328226 112.411 > 65 80 Cd 0.91666666666667 0.83333333333333 0.12500256328226 112.411 > 65 81 Cd 0.08333333333333 0.16666666666667 0.62500256328226 112.411 > 81 82 Cd 0.33333333333333 0.16666666666667 0.62500256328226 112.411 > 81 83 Cd 0.58333333333333 0.16666666666667 0.62500256328226 112.411 > 81 84 Cd 0.83333333333333 0.16666666666667 0.62500256328226 112.411 > 81 85 Cd 0.08333333333333 0.41666666666667 0.62500256328226 112.411 > 81 86 Cd 0.33333333333333 0.41666666666667 0.62500256328226 112.411 > 81 87 Cd 0.58333333333333 0.41666666666667 0.62500256328226 112.411 > 81 88 Cd 0.83333333333333 0.41666666666667 0.62500256328226 112.411 > 81 89 Cd 0.08333333333333 0.66666666666667 0.62500256328226 112.411 > 81 90 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411 > 81 91 Cd 0.58333333333333 0.66666666666667 0.62500256328226 112.411 > 81 92 Cd 0.83333333333333 0.66666666666667 0.62500256328226 112.411 > 81 93 Cd 0.08333333333333 0.91666666666667 0.62500256328226 112.411 > 81 94 Cd 0.33333333333333 0.91666666666667 0.62500256328226 112.411 > 81 95 Cd 0.58333333333333 0.91666666666667 0.62500256328226 112.411 > 81 96 Cd 0.83333333333333 0.91666666666667 0.62500256328226 112.411 > 81----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.4611378 -0.0000000 0.0000000 0.0000000 4.4611378 0.0000000 0.0000000 0.0000000 3.6451064-------------------------- Born effective charges -------------------------- 1 Br -1.3665352 0.0000000 0.0000000 0.0000000 -1.3665352 0.0000000 0.0000000 0.0000000 -0.7698525 2 Br -1.3665352 0.0000000 0.0000000 0.0000000 -1.3665352 0.0000000 0.0000000 0.0000000 -0.7698525 3 Br -1.3755902 0.0000000 0.0000000 0.0000000 -1.3755902 0.0000000 0.0000000 0.0000000 -0.7637928 4 Br -1.3755902 0.0000000 0.0000000 0.0000000 -1.3755902 0.0000000 0.0000000 0.0000000 -0.7637928 5 Cd 2.7421254 -0.0000000 0.0000000 0.0000000 2.7421254 0.0000000 0.0000000 0.0000000 1.5336453 6 Cd 2.7421254 -0.0000000 0.0000000 0.0000000 2.7421254 0.0000000 0.0000000 0.0000000 1.5336453----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:39:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:39:28]-------------------------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 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P6_3mc (186)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.965987830435971 0.000000000000000 0.000000000000000 b -1.982993915217985 3.434646212257481 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 2 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 3 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 4 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 5 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 6 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 15.863951321743883 0.000000000000000 0.000000000000000 b -7.931975660871940 13.738584849029923 0.000000000000000 c 0.000000000000000 0.000000000000000 12.711817200000000Atomic positions (fractional): 1 Br 0.00000000000000 0.00000000000000 0.24764503907909 79.904 > 1 2 Br 0.25000000000000 0.00000000000000 0.24764503907909 79.904 > 1 3 Br 0.50000000000000 0.00000000000000 0.24764503907909 79.904 > 1 4 Br 0.75000000000000 0.00000000000000 0.24764503907909 79.904 > 1 5 Br 0.00000000000000 0.25000000000000 0.24764503907909 79.904 > 1 6 Br 0.25000000000000 0.25000000000000 0.24764503907909 79.904 > 1 7 Br 0.50000000000000 0.25000000000000 0.24764503907909 79.904 > 1 8 Br 0.75000000000000 0.25000000000000 0.24764503907909 79.904 > 1 9 Br 0.00000000000000 0.50000000000000 0.24764503907909 79.904 > 1 10 Br 0.25000000000000 0.50000000000000 0.24764503907909 79.904 > 1 11 Br 0.50000000000000 0.50000000000000 0.24764503907909 79.904 > 1 12 Br 0.75000000000000 0.50000000000000 0.24764503907909 79.904 > 1 13 Br 0.00000000000000 0.75000000000000 0.24764503907909 79.904 > 1 14 Br 0.25000000000000 0.75000000000000 0.24764503907909 79.904 > 1 15 Br 0.50000000000000 0.75000000000000 0.24764503907909 79.904 > 1 16 Br 0.75000000000000 0.75000000000000 0.24764503907909 79.904 > 1 17 Br 0.00000000000000 0.00000000000000 0.74764503907909 79.904 > 17 18 Br 0.25000000000000 0.00000000000000 0.74764503907909 79.904 > 17 19 Br 0.50000000000000 0.00000000000000 0.74764503907909 79.904 > 17 20 Br 0.75000000000000 0.00000000000000 0.74764503907909 79.904 > 17 21 Br 0.00000000000000 0.25000000000000 0.74764503907909 79.904 > 17 22 Br 0.25000000000000 0.25000000000000 0.74764503907909 79.904 > 17 23 Br 0.50000000000000 0.25000000000000 0.74764503907909 79.904 > 17 24 Br 0.75000000000000 0.25000000000000 0.74764503907909 79.904 > 17 25 Br 0.00000000000000 0.50000000000000 0.74764503907909 79.904 > 17 26 Br 0.25000000000000 0.50000000000000 0.74764503907909 79.904 > 17 27 Br 0.50000000000000 0.50000000000000 0.74764503907909 79.904 > 17 28 Br 0.75000000000000 0.50000000000000 0.74764503907909 79.904 > 17 29 Br 0.00000000000000 0.75000000000000 0.74764503907909 79.904 > 17 30 Br 0.25000000000000 0.75000000000000 0.74764503907909 79.904 > 17 31 Br 0.50000000000000 0.75000000000000 0.74764503907909 79.904 > 17 32 Br 0.75000000000000 0.75000000000000 0.74764503907909 79.904 > 17 33 Br 0.08333333333333 0.16666666666667 0.00235240763865 79.904 > 33 34 Br 0.33333333333333 0.16666666666667 0.00235240763865 79.904 > 33 35 Br 0.58333333333333 0.16666666666667 0.00235240763865 79.904 > 33 36 Br 0.83333333333333 0.16666666666667 0.00235240763865 79.904 > 33 37 Br 0.08333333333333 0.41666666666667 0.00235240763865 79.904 > 33 38 Br 0.33333333333333 0.41666666666667 0.00235240763865 79.904 > 33 39 Br 0.58333333333333 0.41666666666667 0.00235240763865 79.904 > 33 40 Br 0.83333333333333 0.41666666666667 0.00235240763865 79.904 > 33 41 Br 0.08333333333333 0.66666666666667 0.00235240763865 79.904 > 33 42 Br 0.33333333333333 0.66666666666667 0.00235240763865 79.904 > 33 43 Br 0.58333333333333 0.66666666666667 0.00235240763865 79.904 > 33 44 Br 0.83333333333333 0.66666666666667 0.00235240763865 79.904 > 33 45 Br 0.08333333333333 0.91666666666667 0.00235240763865 79.904 > 33 46 Br 0.33333333333333 0.91666666666667 0.00235240763865 79.904 > 33 47 Br 0.58333333333333 0.91666666666667 0.00235240763865 79.904 > 33 48 Br 0.83333333333333 0.91666666666667 0.00235240763865 79.904 > 33 49 Br 0.16666666666667 0.08333333333333 0.50235240763864 79.904 > 49 50 Br 0.41666666666667 0.08333333333333 0.50235240763864 79.904 > 49 51 Br 0.66666666666667 0.08333333333333 0.50235240763864 79.904 > 49 52 Br 0.91666666666667 0.08333333333333 0.50235240763864 79.904 > 49 53 Br 0.16666666666667 0.33333333333333 0.50235240763864 79.904 > 49 54 Br 0.41666666666667 0.33333333333333 0.50235240763864 79.904 > 49 55 Br 0.66666666666667 0.33333333333333 0.50235240763864 79.904 > 49 56 Br 0.91666666666667 0.33333333333333 0.50235240763864 79.904 > 49 57 Br 0.16666666666667 0.58333333333333 0.50235240763864 79.904 > 49 58 Br 0.41666666666667 0.58333333333333 0.50235240763864 79.904 > 49 59 Br 0.66666666666667 0.58333333333333 0.50235240763864 79.904 > 49 60 Br 0.91666666666667 0.58333333333333 0.50235240763864 79.904 > 49 61 Br 0.16666666666667 0.83333333333333 0.50235240763864 79.904 > 49 62 Br 0.41666666666667 0.83333333333333 0.50235240763864 79.904 > 49 63 Br 0.66666666666667 0.83333333333333 0.50235240763864 79.904 > 49 64 Br 0.91666666666667 0.83333333333333 0.50235240763864 79.904 > 49 65 Cd 0.16666666666667 0.08333333333333 0.12500256328226 112.411 > 65 66 Cd 0.41666666666667 0.08333333333333 0.12500256328226 112.411 > 65 67 Cd 0.66666666666667 0.08333333333333 0.12500256328226 112.411 > 65 68 Cd 0.91666666666667 0.08333333333333 0.12500256328226 112.411 > 65 69 Cd 0.16666666666667 0.33333333333333 0.12500256328226 112.411 > 65 70 Cd 0.41666666666667 0.33333333333333 0.12500256328226 112.411 > 65 71 Cd 0.66666666666667 0.33333333333333 0.12500256328226 112.411 > 65 72 Cd 0.91666666666667 0.33333333333333 0.12500256328226 112.411 > 65 73 Cd 0.16666666666667 0.58333333333333 0.12500256328226 112.411 > 65 74 Cd 0.41666666666667 0.58333333333333 0.12500256328226 112.411 > 65 75 Cd 0.66666666666667 0.58333333333333 0.12500256328226 112.411 > 65 76 Cd 0.91666666666667 0.58333333333333 0.12500256328226 112.411 > 65 77 Cd 0.16666666666667 0.83333333333333 0.12500256328226 112.411 > 65 78 Cd 0.41666666666667 0.83333333333333 0.12500256328226 112.411 > 65 79 Cd 0.66666666666667 0.83333333333333 0.12500256328226 112.411 > 65 80 Cd 0.91666666666667 0.83333333333333 0.12500256328226 112.411 > 65 81 Cd 0.08333333333333 0.16666666666667 0.62500256328226 112.411 > 81 82 Cd 0.33333333333333 0.16666666666667 0.62500256328226 112.411 > 81 83 Cd 0.58333333333333 0.16666666666667 0.62500256328226 112.411 > 81 84 Cd 0.83333333333333 0.16666666666667 0.62500256328226 112.411 > 81 85 Cd 0.08333333333333 0.41666666666667 0.62500256328226 112.411 > 81 86 Cd 0.33333333333333 0.41666666666667 0.62500256328226 112.411 > 81 87 Cd 0.58333333333333 0.41666666666667 0.62500256328226 112.411 > 81 88 Cd 0.83333333333333 0.41666666666667 0.62500256328226 112.411 > 81 89 Cd 0.08333333333333 0.66666666666667 0.62500256328226 112.411 > 81 90 Cd 0.33333333333333 0.66666666666667 0.62500256328226 112.411 > 81 91 Cd 0.58333333333333 0.66666666666667 0.62500256328226 112.411 > 81 92 Cd 0.83333333333333 0.66666666666667 0.62500256328226 112.411 > 81 93 Cd 0.08333333333333 0.91666666666667 0.62500256328226 112.411 > 81 94 Cd 0.33333333333333 0.91666666666667 0.62500256328226 112.411 > 81 95 Cd 0.58333333333333 0.91666666666667 0.62500256328226 112.411 > 81 96 Cd 0.83333333333333 0.91666666666667 0.62500256328226 112.411 > 81----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.4611378 -0.0000000 0.0000000 0.0000000 4.4611378 0.0000000 0.0000000 0.0000000 3.6451064-------------------------- Born effective charges -------------------------- 1 Br -1.3665352 0.0000000 0.0000000 0.0000000 -1.3665352 0.0000000 0.0000000 0.0000000 -0.7698525 2 Br -1.3665352 0.0000000 0.0000000 0.0000000 -1.3665352 0.0000000 0.0000000 0.0000000 -0.7698525 3 Br -1.3755902 0.0000000 0.0000000 0.0000000 -1.3755902 0.0000000 0.0000000 0.0000000 -0.7637928 4 Br -1.3755902 0.0000000 0.0000000 0.0000000 -1.3755902 0.0000000 0.0000000 0.0000000 -0.7637928 5 Cd 2.7421254 -0.0000000 0.0000000 0.0000000 2.7421254 0.0000000 0.0000000 0.0000000 1.5336453 6 Cd 2.7421254 -0.0000000 0.0000000 0.0000000 2.7421254 0.0000000 0.0000000 0.0000000 1.5336453----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 15 15 4 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 265, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/81) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 81Calculating 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 0.413 ( -0.000 -0.000 -0.000) 0.000 0.413 ( -0.000 0.000 -0.000) 0.000 0.807 ( 0.000 0.000 -0.000) 0.000 2.280 ( 0.000 0.000 -0.000) 0.000 2.280 ( -0.000 -0.000 0.000) 0.000 2.355 ( -0.000 0.000 0.000) 0.000 2.355 ( -0.000 0.000 0.000) 0.000 3.363 ( 0.000 -0.000 -0.000) 0.000 3.363 ( 0.000 0.000 -0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.393 ( -0.000 0.000 -0.000) 0.000 4.165 ( 0.000 0.000 -0.000) 0.000 4.265 ( 0.000 0.000 -0.000) 0.000 4.893 ( 0.000 -0.000 0.000) 0.000 5.403 ( 0.000 -0.000 -0.000) 0.000======================= Grid point 1 (2/81) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.134 ( 7.521 4.342 0.000) 8.685 0.321 ( 14.087 8.133 0.000) 16.267 0.521 ( 8.531 4.926 0.000) 9.851 0.590 ( 25.782 14.885 0.000) 29.770 0.706 ( 20.087 11.597 0.000) 23.195 0.780 ( -1.824 -1.053 0.000) 2.106 2.283 ( 0.188 0.109 0.000) 0.217 2.358 ( 0.202 0.117 0.000) 0.233 2.429 ( 12.158 7.019 0.000) 14.038 2.460 ( 9.142 5.278 0.000) 10.556 3.382 ( 1.753 1.012 0.000) 2.024 3.415 ( 1.930 1.114 0.000) 2.228 3.580 ( 14.519 8.383 0.000) 16.765 4.168 ( 0.553 0.319 0.000) 0.639 4.247 ( -1.563 -0.903 0.000) 1.805 4.828 ( -5.619 -3.244 0.000) 6.488 4.941 ( 0.249 0.144 0.000) 0.287 5.303 ( -8.387 -4.842 0.000) 9.685======================= Grid point 2 (3/81) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.336 ( 10.118 5.841 0.000) 11.683 0.626 ( 13.016 7.515 0.000) 15.030 0.746 ( 10.782 6.225 0.000) 12.450 0.752 ( -0.284 -0.164 0.000) 0.328 1.144 ( 23.297 13.450 0.000) 26.901 1.171 ( 20.365 11.758 0.000) 23.515 2.285 ( -0.053 -0.031 0.000) 0.061 2.361 ( 0.041 0.024 0.000) 0.047 2.731 ( 14.458 8.347 0.000) 16.695 2.771 ( 16.769 9.682 0.000) 19.363 3.440 ( 3.366 1.943 0.000) 3.887 3.477 ( 3.449 1.991 0.000) 3.982 3.904 ( 10.880 6.281 0.000) 12.563 4.201 ( -2.384 -1.376 0.000) 2.753 4.224 ( 5.689 3.285 0.000) 6.569 4.658 ( -8.780 -5.069 0.000) 10.139 4.894 ( -7.534 -4.350 0.000) 8.699 5.098 ( -6.262 -3.615 0.000) 7.231======================= Grid point 3 (4/81) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 10.497 6.061 0.000) 12.121 0.774 ( 2.353 1.359 0.000) 2.717 0.900 ( 11.351 6.554 0.000) 13.108 0.985 ( 10.321 5.959 0.000) 11.918 1.589 ( 17.007 9.819 0.000) 19.638 1.630 ( 19.602 11.317 0.000) 22.634 2.278 ( -0.627 -0.362 0.000) 0.724 2.357 ( -0.407 -0.235 0.000) 0.470 3.064 ( 14.411 8.320 0.000) 16.640 3.145 ( 16.051 9.267 0.000) 18.534 3.529 ( 4.373 2.525 0.000) 5.049 3.565 ( 4.262 2.461 0.000) 4.921 4.024 ( 1.765 1.019 0.000) 2.038 4.146 ( -2.428 -1.402 0.000) 2.804 4.302 ( -5.357 -3.093 0.000) 6.186 4.571 ( 5.247 3.029 0.000) 6.059 4.592 ( -15.744 -9.090 0.000) 18.179 5.060 ( 0.358 0.207 0.000) 0.414======================= Grid point 4 (5/81) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.789 ( 8.359 4.826 0.000) 9.652 0.866 ( 6.280 3.626 0.000) 7.252 1.132 ( 9.300 5.369 0.000) 10.739 1.200 ( 8.673 5.007 0.000) 10.014 1.926 ( 13.099 7.563 0.000) 15.125 2.018 ( 14.858 8.578 0.000) 17.157 2.258 ( -1.115 -0.644 0.000) 1.288 2.344 ( -0.770 -0.445 0.000) 0.889 3.334 ( 8.511 4.914 0.000) 9.828 3.465 ( 11.785 6.804 0.000) 13.608 3.629 ( 4.406 2.544 0.000) 5.087 3.662 ( 4.251 2.454 0.000) 4.908 4.007 ( -3.898 -2.251 0.000) 4.501 4.078 ( -5.012 -2.894 0.000) 5.788 4.161 ( -2.572 -1.485 0.000) 2.970 4.256 ( -10.779 -6.223 0.000) 12.447 4.750 ( 7.247 4.184 0.000) 8.368 5.070 ( 0.252 0.146 0.000) 0.291======================= Grid point 5 (6/81) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( 6.834 3.945 0.000) 7.891 1.042 ( 8.192 4.729 0.000) 9.459 1.315 ( 6.964 4.021 0.000) 8.042 1.369 ( 6.340 3.661 0.000) 7.321 2.179 ( 9.551 5.514 0.000) 11.029 2.231 ( -1.236 -0.713 0.000) 1.427 2.294 ( 9.736 5.621 0.000) 11.242 2.326 ( -0.774 -0.447 0.000) 0.893 3.386 ( -3.939 -2.274 0.000) 4.549 3.586 ( -4.015 -2.318 0.000) 4.636 3.719 ( 3.548 2.048 0.000) 4.097 3.750 ( 3.528 2.037 0.000) 4.074 3.940 ( 0.682 0.394 0.000) 0.787 3.982 ( 1.661 0.959 0.000) 1.918 4.152 ( 0.409 0.236 0.000) 0.472 4.189 ( 1.585 0.915 0.000) 1.830 4.871 ( 3.702 2.137 0.000) 4.274 5.067 ( -0.485 -0.280 0.000) 0.560======================= Grid point 6 (7/81) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 6.687 3.861 0.000) 7.722 1.201 ( 5.565 3.213 0.000) 6.425 1.442 ( 4.337 2.504 0.000) 5.008 1.482 ( 3.742 2.160 0.000) 4.321 2.206 ( -0.939 -0.542 0.000) 1.084 2.311 ( -0.480 -0.277 0.000) 0.554 2.358 ( 6.532 3.771 0.000) 7.543 2.458 ( 5.091 2.939 0.000) 5.879 3.241 ( -7.045 -4.067 0.000) 8.135 3.389 ( -9.814 -5.666 0.000) 11.332 3.784 ( 2.219 1.281 0.000) 2.563 3.816 ( 2.293 1.324 0.000) 2.648 4.038 ( 5.192 2.998 0.000) 5.996 4.076 ( 5.007 2.891 0.000) 5.781 4.176 ( 1.424 0.822 0.000) 1.644 4.230 ( 1.446 0.835 0.000) 1.669 4.926 ( 1.500 0.866 0.000) 1.732 5.050 ( -0.993 -0.573 0.000) 1.146======================= Grid point 7 (8/81) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 3.771 2.177 0.000) 4.354 1.277 ( 1.129 0.652 0.000) 1.304 1.508 ( 1.481 0.855 0.000) 1.710 1.537 ( 1.208 0.698 0.000) 1.395 2.191 ( -0.345 -0.199 0.000) 0.398 2.304 ( -0.146 -0.085 0.000) 0.169 2.469 ( 2.973 1.717 0.000) 3.433 2.527 ( 1.240 0.716 0.000) 1.432 3.121 ( -3.048 -1.760 0.000) 3.519 3.221 ( -4.271 -2.466 0.000) 4.932 3.818 ( 0.748 0.432 0.000) 0.863 3.851 ( 0.788 0.455 0.000) 0.910 4.125 ( 2.206 1.274 0.000) 2.548 4.167 ( 2.475 1.429 0.000) 2.858 4.205 ( 1.181 0.682 0.000) 1.364 4.240 ( -0.547 -0.316 0.000) 0.631 4.948 ( 0.490 0.283 0.000) 0.566 5.029 ( -0.630 -0.364 0.000) 0.728======================= Grid point 16 (9/81) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.274 ( 5.454 9.446 0.000) 10.907 0.567 ( 8.540 14.792 0.000) 17.080 0.693 ( 6.713 11.627 0.000) 13.425 0.750 ( -0.764 -1.323 0.000) 1.527 0.992 ( 13.556 23.481 0.000) 27.113 1.039 ( 11.611 20.110 0.000) 23.221 2.351 ( 2.113 3.659 0.000) 4.226 2.395 ( 1.654 2.865 0.000) 3.308 2.600 ( 6.960 12.056 0.000) 13.921 2.606 ( 5.711 9.892 0.000) 11.422 3.431 ( 2.285 3.957 0.000) 4.569 3.468 ( 2.467 4.273 0.000) 4.934 3.827 ( 8.044 13.933 0.000) 16.088 4.197 ( 2.130 3.689 0.000) 4.260 4.215 ( -1.298 -2.249 0.000) 2.597 4.708 ( -5.060 -8.764 0.000) 10.120 4.952 ( 0.320 0.554 0.000) 0.640 5.122 ( -7.438 -12.882 0.000) 14.875======================= Grid point 17 (10/81) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 8.143 8.729 0.000) 11.938 0.746 ( 1.372 0.070 0.000) 1.374 0.853 ( 7.966 14.522 0.000) 16.563 0.935 ( 7.422 12.424 0.000) 14.472 1.429 ( 14.321 14.285 0.000) 20.228 1.446 ( 16.549 16.311 0.000) 23.236 2.385 ( -4.787 8.828 0.000) 10.042 2.435 ( -2.879 6.885 0.000) 7.463 2.840 ( 14.086 2.788 0.000) 14.360 2.883 ( 16.691 2.359 0.000) 16.857 3.533 ( 3.201 7.371 0.000) 8.036 3.573 ( 2.916 7.737 0.000) 8.268 4.005 ( 2.808 3.446 0.000) 4.445 4.166 ( -1.836 -2.072 0.000) 2.769 4.340 ( 3.679 7.984 0.000) 8.790 4.524 ( -3.206 -8.059 0.000) 8.673 4.788 ( -15.666 -7.870 0.000) 17.532 4.999 ( 3.753 -4.768 0.000) 6.068======================= Grid point 18 (11/81) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 8.422 7.240 0.000) 11.106 0.800 ( 4.349 1.725 0.000) 4.679 1.109 ( 5.777 14.120 0.000) 15.256 1.169 ( 5.854 12.444 0.000) 13.752 1.778 ( 13.391 9.227 0.000) 16.262 1.850 ( 15.357 10.757 0.000) 18.750 2.374 ( -6.811 9.391 0.000) 11.601 2.435 ( -5.256 7.726 0.000) 9.344 3.094 ( 15.614 -3.935 0.000) 16.102 3.166 ( 17.725 -5.093 0.000) 18.442 3.677 ( 3.349 10.460 0.000) 10.983 3.707 ( 2.152 10.574 0.000) 10.791 4.042 ( -0.636 0.878 0.000) 1.084 4.117 ( -2.126 -1.501 0.000) 2.602 4.231 ( -8.856 -3.826 0.000) 9.647 4.436 ( -16.327 -6.573 0.000) 17.600 4.637 ( 9.765 3.027 0.000) 10.224 5.020 ( 3.200 -3.751 0.000) 4.931======================= Grid point 19 (12/81) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( 6.160 4.324 0.000) 7.526 0.944 ( 8.451 4.555 0.000) 9.601 1.318 ( 3.304 13.126 0.000) 13.535 1.366 ( 3.444 11.633 0.000) 12.132 2.054 ( 10.922 5.438 0.000) 12.201 2.161 ( 11.643 5.819 0.000) 13.016 2.347 ( -6.639 9.151 0.000) 11.306 2.417 ( -5.405 7.462 0.000) 9.214 3.249 ( 9.497 -9.377 0.000) 13.346 3.352 ( 12.649 -10.904 0.000) 16.701 3.836 ( 0.487 12.010 0.000) 12.020 3.841 ( 2.359 10.784 0.000) 11.039 3.970 ( -4.663 -1.177 0.000) 4.809 4.029 ( -8.343 -1.073 0.000) 8.412 4.151 ( -0.007 0.153 0.000) 0.153 4.194 ( -4.474 -0.890 0.000) 4.561 4.794 ( 6.689 0.452 0.000) 6.704 5.030 ( 2.353 -3.963 0.000) 4.609======================= Grid point 20 (13/81) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( 6.776 4.155 0.000) 7.948 1.123 ( 7.352 3.603 0.000) 8.187 1.473 ( 0.749 11.643 0.000) 11.667 1.508 ( 0.786 10.206 0.000) 10.236 2.239 ( 5.821 1.634 0.000) 6.046 2.291 ( -1.990 4.468 0.000) 4.891 2.393 ( 2.116 6.902 0.000) 7.220 2.421 ( -1.038 8.189 0.000) 8.254 3.226 ( 0.334 -10.461 0.000) 10.466 3.350 ( 1.530 -13.677 0.000) 13.762 3.874 ( -3.816 7.405 0.000) 8.331 3.896 ( -6.639 6.298 0.000) 9.151 3.986 ( 4.208 4.967 0.000) 6.510 4.015 ( 5.074 2.777 0.000) 5.784 4.160 ( 0.986 0.795 0.000) 1.267 4.205 ( 2.042 0.779 0.000) 2.185 4.877 ( 4.026 -1.373 0.000) 4.253 5.023 ( 1.502 -4.082 0.000) 4.350======================= Grid point 21 (14/81) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 5.618 3.142 0.000) 6.437 1.244 ( 3.811 1.345 0.000) 4.041 1.568 ( -1.912 9.847 0.000) 10.031 1.590 ( -1.756 8.582 0.000) 8.760 2.261 ( -3.576 4.869 0.000) 6.041 2.311 ( 0.299 0.521 0.000) 0.601 2.478 ( 0.853 7.773 0.000) 7.820 2.516 ( 1.946 4.054 0.000) 4.497 3.115 ( -1.655 -7.432 0.000) 7.614 3.206 ( -2.264 -10.694 0.000) 10.931 3.887 ( -3.225 6.829 0.000) 7.552 3.894 ( -1.731 5.438 0.000) 5.707 4.080 ( 3.583 0.763 0.000) 3.663 4.117 ( 4.150 0.834 0.000) 4.233 4.193 ( 1.296 1.417 0.000) 1.920 4.237 ( 0.775 0.313 0.000) 0.835 4.913 ( 2.536 -2.028 0.000) 3.247 5.005 ( 1.114 -3.883 0.000) 4.040======================= Grid point 22 (15/81) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 0.131 -0.226 0.000) 0.261 1.274 ( 0.366 -0.634 0.000) 0.732 1.599 ( -4.665 8.081 0.000) 9.331 1.617 ( -4.111 7.121 0.000) 8.223 2.254 ( -3.208 5.556 0.000) 6.415 2.314 ( -0.272 0.472 0.000) 0.545 2.536 ( -3.112 5.390 0.000) 6.224 2.547 ( -1.136 1.967 0.000) 2.271 3.061 ( 2.191 -3.796 0.000) 4.383 3.125 ( 3.633 -6.292 0.000) 7.265 3.895 ( -3.603 6.240 0.000) 7.205 3.908 ( -2.722 4.714 0.000) 5.443 4.115 ( 1.344 -2.328 0.000) 2.688 4.157 ( 1.419 -2.458 0.000) 2.838 4.219 ( -0.310 0.536 0.000) 0.619 4.239 ( -0.410 0.710 0.000) 0.820 4.925 ( 1.437 -2.489 0.000) 2.874 4.993 ( 1.883 -3.261 0.000) 3.766======================= Grid point 33 (16/81) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( 5.669 9.819 0.000) 11.338 0.769 ( 1.470 2.546 0.000) 2.940 1.146 ( 8.590 14.878 0.000) 17.180 1.193 ( 7.782 13.479 0.000) 15.565 1.699 ( 7.674 13.293 0.000) 15.349 1.760 ( 8.956 15.512 0.000) 17.911 2.556 ( 3.835 6.642 0.000) 7.670 2.576 ( 3.469 6.008 0.000) 6.937 2.879 ( 1.591 2.756 0.000) 3.182 2.918 ( 1.738 3.010 0.000) 3.476 3.697 ( 5.072 8.786 0.000) 10.145 3.742 ( 5.025 8.704 0.000) 10.050 4.050 ( 0.937 1.622 0.000) 1.873 4.126 ( -1.104 -1.912 0.000) 2.208 4.322 ( -5.225 -9.051 0.000) 10.451 4.537 ( 4.793 8.302 0.000) 9.586 4.576 ( -7.367 -12.759 0.000) 14.733 4.947 ( -0.653 -1.132 0.000) 1.307======================= Grid point 34 (17/81) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 3.999 5.794 0.000) 7.040 0.863 ( 6.745 5.788 0.000) 8.888 1.410 ( 4.630 16.003 0.000) 16.660 1.438 ( 4.790 14.419 0.000) 15.194 1.940 ( 8.933 7.479 0.000) 11.650 2.037 ( 9.877 8.397 0.000) 12.964 2.601 ( -8.553 12.988 0.000) 15.551 2.626 ( -6.991 10.968 0.000) 13.007 2.977 ( 11.322 -7.070 0.000) 13.348 3.028 ( 13.044 -8.042 0.000) 15.324 3.850 ( 3.729 6.266 0.000) 7.291 3.885 ( 3.026 5.740 0.000) 6.489 4.066 ( -1.978 1.928 0.000) 2.762 4.093 ( -1.327 -0.803 0.000) 1.550 4.178 ( -3.960 -0.690 0.000) 4.020 4.340 ( -9.995 -3.005 0.000) 10.437 4.682 ( 6.187 1.583 0.000) 6.386 4.936 ( 2.255 -4.495 0.000) 5.029======================= Grid point 35 (18/81) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.967 ( 5.482 5.103 0.000) 7.490 1.040 ( 7.039 5.141 0.000) 8.716 1.608 ( 0.482 15.805 0.000) 15.812 1.624 ( 0.712 14.281 0.000) 14.298 2.137 ( 7.977 3.138 0.000) 8.573 2.243 ( 7.806 2.793 0.000) 8.291 2.571 ( -8.756 12.709 0.000) 15.434 2.600 ( -7.179 10.325 0.000) 12.576 3.063 ( 7.056 -8.766 0.000) 11.253 3.139 ( 9.062 -10.038 0.000) 13.523 3.915 ( 0.855 -0.820 0.000) 1.185 3.945 ( 2.022 -1.074 0.000) 2.289 4.049 ( -3.117 6.686 0.000) 7.377 4.069 ( -1.648 2.245 0.000) 2.786 4.180 ( 0.072 3.812 0.000) 3.813 4.229 ( -4.524 5.620 0.000) 7.215 4.775 ( 5.353 -2.082 0.000) 5.744 4.930 ( 3.004 -5.950 0.000) 6.665======================= Grid point 36 (19/81) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.111 ( 5.680 4.508 0.000) 7.252 1.186 ( 5.247 2.978 0.000) 6.033 1.733 ( -2.731 13.838 0.000) 14.105 1.739 ( -2.766 13.172 0.000) 13.459 2.258 ( 4.312 0.357 0.000) 4.327 2.337 ( 1.651 0.255 0.000) 1.671 2.583 ( -3.802 11.756 0.000) 12.355 2.612 ( -3.262 10.612 0.000) 11.102 3.044 ( 0.981 -7.525 0.000) 7.588 3.121 ( 0.507 -9.092 0.000) 9.106 3.929 ( 2.089 0.185 0.000) 2.098 3.969 ( 1.613 0.896 0.000) 1.845 4.064 ( -1.051 2.223 0.000) 2.459 4.082 ( 0.527 0.855 0.000) 1.004 4.219 ( -0.868 5.222 0.000) 5.294 4.248 ( -1.080 5.446 0.000) 5.552 4.828 ( 4.238 -3.404 0.000) 5.435 4.920 ( 2.841 -6.144 0.000) 6.769======================= Grid point 37 (20/81) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( 3.229 2.319 0.000) 3.976 1.260 ( 1.328 0.457 0.000) 1.404 1.787 ( -4.878 11.034 0.000) 12.064 1.792 ( -5.529 12.212 0.000) 13.405 2.302 ( 1.563 -0.446 0.000) 1.625 2.336 ( -1.164 0.628 0.000) 1.323 2.641 ( -3.363 10.405 0.000) 10.935 2.674 ( -3.030 10.600 0.000) 11.024 2.990 ( 1.171 -5.093 0.000) 5.226 3.024 ( -0.969 -7.194 0.000) 7.259 3.979 ( 1.473 2.775 0.000) 3.141 4.004 ( -1.272 4.139 0.000) 4.330 4.055 ( 0.943 -3.174 0.000) 3.311 4.089 ( 1.863 -3.516 0.000) 3.979 4.247 ( -1.296 3.886 0.000) 4.096 4.275 ( -1.633 4.338 0.000) 4.635 4.855 ( 3.151 -3.813 0.000) 4.947 4.908 ( 2.776 -5.781 0.000) 6.413======================= Grid point 49 (21/81) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.946 ( 3.568 6.180 0.000) 7.136 1.002 ( 4.303 7.454 0.000) 8.607 1.700 ( 7.612 13.184 0.000) 15.224 1.701 ( 6.989 12.105 0.000) 13.978 2.071 ( 3.552 6.152 0.000) 7.104 2.176 ( 3.490 6.045 0.000) 6.980 2.823 ( 3.579 6.200 0.000) 7.159 2.829 ( 2.711 4.695 0.000) 5.422 2.858 ( -0.082 -0.142 0.000) 0.164 2.887 ( -1.854 -3.211 0.000) 3.707 3.905 ( -0.067 -0.115 0.000) 0.133 3.917 ( -0.387 -0.670 0.000) 0.773 4.082 ( -0.280 -0.486 0.000) 0.561 4.095 ( 0.284 0.492 0.000) 0.568 4.225 ( 2.571 4.454 0.000) 5.143 4.330 ( 0.941 1.630 0.000) 1.882 4.705 ( 0.587 1.016 0.000) 1.174 4.858 ( -1.879 -3.254 0.000) 3.758======================= Grid point 50 (22/81) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( 4.518 5.958 0.000) 7.477 1.139 ( 4.517 4.982 0.000) 6.725 1.885 ( 0.643 12.109 0.000) 12.127 1.903 ( 0.826 13.452 0.000) 13.477 2.181 ( 4.832 1.556 0.000) 5.077 2.273 ( 4.177 0.438 0.000) 4.200 2.766 ( -5.188 5.430 0.000) 7.510 2.783 ( -5.860 6.407 0.000) 8.683 2.952 ( 4.236 -0.687 0.000) 4.291 3.012 ( 6.302 -1.388 0.000) 6.453 3.887 ( 0.498 -1.781 0.000) 1.849 3.913 ( 1.866 -1.855 0.000) 2.631 4.074 ( -0.022 -0.702 0.000) 0.702 4.092 ( -0.507 -0.610 0.000) 0.793 4.300 ( -0.623 6.702 0.000) 6.731 4.368 ( -2.137 6.989 0.000) 7.308 4.728 ( 2.997 -2.419 0.000) 3.851 4.813 ( 1.631 -5.737 0.000) 5.965======================= Grid point 51 (23/81) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.197 ( 3.613 4.204 0.000) 5.543 1.239 ( 2.656 2.478 0.000) 3.633 1.966 ( -3.379 10.204 0.000) 10.749 1.993 ( -3.910 11.288 0.000) 11.946 2.253 ( 3.251 -0.742 0.000) 3.335 2.316 ( 1.903 -2.136 0.000) 2.861 2.781 ( -0.410 7.278 0.000) 7.289 2.812 ( -0.341 8.969 0.000) 8.975 2.958 ( -2.471 -0.182 0.000) 2.478 3.030 ( -2.926 0.043 0.000) 2.926 3.908 ( 4.135 -2.205 0.000) 4.686 3.945 ( 4.343 -3.029 0.000) 5.295 4.060 ( -0.768 -1.417 0.000) 1.611 4.067 ( -0.851 -1.622 0.000) 1.832 4.336 ( -2.500 6.511 0.000) 6.975 4.386 ( -3.760 7.141 0.000) 8.070 4.755 ( 3.738 -3.836 0.000) 5.356 4.796 ( 3.108 -6.391 0.000) 7.107======================= Grid point 52 (24/81) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( -0.563 0.974 0.000) 1.125 1.268 ( -0.313 0.543 0.000) 0.627 1.985 ( -5.097 8.827 0.000) 10.193 2.011 ( -5.525 9.570 0.000) 11.050 2.278 ( 1.097 -1.900 0.000) 2.194 2.315 ( 1.319 -2.285 0.000) 2.638 2.860 ( -5.688 9.852 0.000) 11.377 2.866 ( -3.934 6.814 0.000) 7.869 2.923 ( 0.057 -0.098 0.000) 0.113 2.962 ( -0.935 1.620 0.000) 1.871 3.951 ( 2.968 -5.141 0.000) 5.936 3.971 ( 3.316 -5.744 0.000) 6.633 4.038 ( 0.100 -0.174 0.000) 0.201 4.044 ( 0.013 -0.023 0.000) 0.026 4.346 ( -3.492 6.049 0.000) 6.985 4.388 ( -3.802 6.585 0.000) 7.604 4.771 ( 2.699 -4.676 0.000) 5.399 4.790 ( 3.589 -6.216 0.000) 7.178======================= Grid point 66 (25/81) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 192Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.188 ( 3.038 5.262 0.000) 6.076 1.227 ( 2.235 3.872 0.000) 4.471 2.062 ( 3.273 5.669 0.000) 6.546 2.099 ( 3.502 6.066 0.000) 7.005 2.206 ( 0.757 1.312 0.000) 1.514 2.271 ( -0.195 -0.337 0.000) 0.389 2.813 ( 0.952 1.650 0.000) 1.905 2.840 ( 2.232 3.866 0.000) 4.465 3.015 ( 1.649 2.856 0.000) 3.297 3.065 ( 2.169 3.757 0.000) 4.339 3.856 ( -0.616 -1.068 0.000) 1.233 3.883 ( -0.610 -1.057 0.000) 1.221 4.056 ( -0.663 -1.149 0.000) 1.326 4.065 ( -1.026 -1.777 0.000) 2.052 4.405 ( 2.301 3.986 0.000) 4.602 4.474 ( 2.090 3.620 0.000) 4.180 4.692 ( -0.632 -1.094 0.000) 1.264 4.719 ( -2.088 -3.616 0.000) 4.175======================= Grid point 67 (26/81) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 339Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.266 ( 1.382 2.646 0.000) 2.986 1.279 ( 0.498 1.525 0.000) 1.605 2.118 ( -2.089 5.631 0.000) 6.006 2.150 ( -2.418 4.857 0.000) 5.426 2.233 ( 2.087 -1.270 0.000) 2.443 2.264 ( 1.179 -3.008 0.000) 3.231 2.885 ( 2.518 4.854 0.000) 5.468 2.942 ( 2.582 5.985 0.000) 6.518 3.017 ( -3.679 2.547 0.000) 4.475 3.081 ( -4.213 3.290 0.000) 5.346 3.855 ( 2.523 -2.697 0.000) 3.693 3.871 ( 1.607 -3.765 0.000) 4.094 4.033 ( -0.436 -1.212 0.000) 1.288 4.036 ( -0.204 -1.368 0.000) 1.383 4.457 ( -1.704 5.822 0.000) 6.066 4.509 ( -2.728 5.413 0.000) 6.062 4.676 ( 2.232 -5.395 0.000) 5.839 4.685 ( 2.116 -3.979 0.000) 4.506======================= Grid point 82 (27/81) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 81Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( -0.080 -0.139 0.000) 0.161 1.294 ( 0.080 0.139 0.000) 0.161 2.199 ( -0.000 -0.000 0.000) 0.000 2.205 ( -0.060 -0.104 0.000) 0.120 2.205 ( 0.060 0.103 0.000) 0.119 2.206 ( 0.000 0.000 0.000) 0.001 2.959 ( -0.000 -0.000 0.000) 0.000 3.021 ( -0.029 -0.050 0.000) 0.058 3.021 ( 0.029 0.050 0.000) 0.058 3.108 ( -0.000 -0.000 0.000) 0.000 3.828 ( -0.173 -0.300 0.000) 0.346 3.828 ( 0.173 0.300 0.000) 0.346 4.020 ( -0.041 -0.071 0.000) 0.082 4.020 ( 0.041 0.071 0.000) 0.082 4.550 ( -0.000 -0.000 0.000) 0.000 4.584 ( -0.123 -0.213 0.000) 0.246 4.584 ( 0.123 0.213 0.000) 0.246 4.625 ( 0.000 0.000 0.000) 0.000======================= Grid point 241 (28/81) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.155 ( 0.000 0.000 7.515) 7.515 0.155 ( 0.000 0.000 7.515) 7.515 0.304 ( 0.000 -0.000 14.720) 14.720 0.380 ( 0.000 0.000 -3.265) 3.265 0.380 ( 0.000 0.000 -3.265) 3.265 0.743 ( 0.000 -0.000 -6.361) 6.361 2.291 ( 0.000 0.000 1.065) 1.065 2.291 ( 0.000 0.000 1.065) 1.065 2.344 ( 0.000 0.000 -1.047) 1.047 2.344 ( 0.000 -0.000 -1.047) 1.047 3.367 ( 0.000 0.000 0.450) 0.450 3.367 ( -0.000 0.000 0.450) 0.450 3.389 ( 0.000 0.000 -0.421) 0.421 3.389 ( 0.000 0.000 -0.421) 0.421 4.180 ( 0.000 0.000 1.441) 1.441 4.251 ( 0.000 -0.000 -1.387) 1.387 5.383 ( 0.000 0.000 0.351) 0.351 5.400 ( 0.000 -0.000 -0.325) 0.325======================= Grid point 242 (29/81) =======================q-point: ( 0.07 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.268 ( 3.371 1.946 9.915) 10.652 0.356 ( 12.669 7.314 3.233) 14.982 0.496 ( 8.988 5.189 -2.477) 10.670 0.628 ( 10.824 6.249 -6.044) 13.883 0.632 ( 22.590 13.042 3.161) 26.276 0.776 ( 9.138 5.276 -1.392) 10.643 2.294 ( 0.189 0.109 1.065) 1.088 2.347 ( 0.199 0.115 -1.049) 1.074 2.434 ( 11.790 6.807 0.673) 13.631 2.465 ( 9.760 5.635 -0.004) 11.270 3.387 ( 1.780 1.027 0.485) 2.111 3.411 ( 1.905 1.100 -0.454) 2.246 3.607 ( 16.512 9.533 3.094) 19.316 4.096 ( 24.737 14.282 -27.876) 39.912 4.181 ( 0.404 0.233 1.264) 1.347 4.258 ( 4.043 2.334 -4.627) 6.573 5.208 ( -11.666 -6.735 5.788) 14.662 5.295 ( -8.756 -5.055 -0.799) 10.142======================= Grid point 243 (30/81) =======================q-point: ( 0.13 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( 7.720 4.457 5.507) 10.478 0.644 ( 12.624 7.289 1.737) 14.680 0.681 ( 1.149 0.663 -6.477) 6.611 0.729 ( 11.055 6.383 -1.642) 12.870 1.158 ( 22.575 13.034 1.264) 26.098 1.182 ( 20.174 11.648 0.644) 23.304 2.297 ( -0.040 -0.023 1.079) 1.080 2.350 ( 0.026 0.015 -1.065) 1.066 2.742 ( 14.840 8.568 0.982) 17.164 2.771 ( 16.331 9.429 -0.108) 18.858 3.446 ( 3.379 1.951 0.533) 3.938 3.472 ( 3.437 1.984 -0.500) 4.000 3.949 ( 9.965 5.754 4.618) 12.399 4.176 ( -1.817 -1.049 -2.787) 3.488 4.239 ( 6.190 3.574 1.576) 7.319 4.492 ( 4.148 2.395 -12.467) 13.356 4.949 ( -11.687 -6.748 3.541) 13.952 5.068 ( -8.685 -5.014 -2.521) 10.340======================= Grid point 244 (31/81) =======================q-point: ( 0.20 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.591 ( 9.410 5.433 2.152) 11.077 0.735 ( 3.701 2.137 -3.647) 5.618 0.913 ( 11.189 6.460 1.197) 12.975 0.973 ( 10.461 6.040 -1.203) 12.139 1.602 ( 17.191 9.925 1.129) 19.882 1.630 ( 19.074 11.012 -0.098) 22.025 2.290 ( -0.594 -0.343 1.129) 1.321 2.346 ( -0.438 -0.253 -1.115) 1.224 3.080 ( 14.618 8.440 1.523) 16.948 3.138 ( 15.773 9.106 -0.780) 18.229 3.534 ( 4.356 2.515 0.528) 5.058 3.560 ( 4.278 2.470 -0.494) 4.964 4.043 ( 0.947 0.547 1.846) 2.146 4.131 ( -2.086 -1.204 -1.555) 2.867 4.318 ( -5.333 -3.079 1.683) 6.384 4.463 ( -5.467 -3.157 -5.483) 8.362 4.713 ( -3.417 -1.973 7.047) 8.076 4.997 ( 0.687 0.396 -5.838) 5.892======================= Grid point 245 (32/81) =======================q-point: ( 0.27 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.795 ( 8.263 4.771 0.722) 9.568 0.850 ( 6.846 3.953 -1.460) 8.039 1.142 ( 9.204 5.314 0.939) 10.670 1.190 ( 8.760 5.058 -0.967) 10.162 1.943 ( 13.215 7.629 1.578) 15.340 2.008 ( 14.489 8.365 -1.043) 16.763 2.271 ( -1.062 -0.613 1.222) 1.731 2.331 ( -0.818 -0.472 -1.201) 1.528 3.357 ( 8.931 5.156 2.166) 10.537 3.450 ( 11.271 6.507 -1.525) 13.104 3.634 ( 4.382 2.530 0.478) 5.083 3.657 ( 4.273 2.467 -0.447) 4.954 4.015 ( -4.292 -2.478 0.811) 5.022 4.066 ( -5.117 -2.955 -1.123) 6.015 4.169 ( -3.231 -1.865 0.810) 3.817 4.232 ( -8.619 -4.976 -2.020) 10.155 4.802 ( 5.743 3.315 4.867) 8.225 5.025 ( 1.154 0.666 -4.282) 4.484======================= Grid point 246 (33/81) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.962 ( 7.158 4.133 1.272) 8.363 1.028 ( 8.102 4.678 -1.363) 9.455 1.323 ( 6.868 3.965 0.738) 7.965 1.361 ( 6.426 3.710 -0.782) 7.461 2.197 ( 9.483 5.475 1.690) 11.080 2.245 ( -1.163 -0.672 1.357) 1.909 2.277 ( 9.620 5.554 -1.556) 11.216 2.312 ( -0.837 -0.483 -1.323) 1.639 3.415 ( -4.036 -2.330 2.837) 5.456 3.557 ( -4.139 -2.390 -2.831) 5.555 3.724 ( 3.545 2.047 0.448) 4.118 3.746 ( 3.531 2.039 -0.418) 4.099 3.945 ( 0.960 0.554 0.477) 1.207 3.975 ( 1.557 0.899 -0.695) 1.928 4.158 ( 0.732 0.423 0.547) 1.007 4.184 ( 1.515 0.875 -0.485) 1.816 4.901 ( 3.021 1.744 2.867) 4.515 5.039 ( 0.091 0.053 -2.688) 2.691======================= Grid point 247 (34/81) =======================q-point: ( 0.40 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 6.549 3.781 1.447) 7.700 1.188 ( 5.752 3.321 -1.309) 6.770 1.448 ( 4.242 2.449 0.528) 4.927 1.476 ( 3.820 2.206 -0.596) 4.452 2.222 ( -0.865 -0.499 1.518) 1.818 2.296 ( -0.542 -0.313 -1.466) 1.594 2.373 ( 6.302 3.639 1.379) 7.407 2.443 ( 5.289 3.053 -1.445) 6.275 3.263 ( -7.461 -4.307 2.114) 8.870 3.368 ( -9.410 -5.433 -2.063) 11.060 3.789 ( 2.231 1.288 0.460) 2.617 3.811 ( 2.283 1.318 -0.429) 2.671 4.042 ( 5.146 2.971 0.382) 5.955 4.068 ( 4.983 2.877 -0.736) 5.800 4.187 ( 1.498 0.865 0.940) 1.969 4.224 ( 1.472 0.850 -0.599) 1.802 4.945 ( 1.112 0.642 1.777) 2.192 5.032 ( -0.646 -0.373 -1.711) 1.867======================= Grid point 248 (35/81) =======================q-point: ( 0.47 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 3.388 1.956 0.792) 3.991 1.271 ( 1.518 0.877 -0.616) 1.858 1.511 ( 1.437 0.830 0.369) 1.700 1.532 ( 1.243 0.718 -0.463) 1.508 2.208 ( -0.312 -0.180 1.639) 1.678 2.288 ( -0.172 -0.099 -1.567) 1.580 2.477 ( 2.737 1.580 0.817) 3.264 2.519 ( 1.520 0.878 -0.845) 1.948 3.135 ( -3.271 -1.888 1.379) 4.020 3.206 ( -4.128 -2.383 -1.457) 4.984 3.823 ( 0.754 0.435 0.482) 0.995 3.846 ( 0.782 0.452 -0.449) 1.009 4.130 ( 2.304 1.330 0.474) 2.703 4.158 ( 2.516 1.453 -0.755) 3.002 4.214 ( 0.859 0.496 0.681) 1.204 4.237 ( -0.335 -0.193 -0.343) 0.517 4.960 ( 0.317 0.183 1.159) 1.216 5.017 ( -0.474 -0.274 -1.147) 1.271======================= Grid point 257 (36/81) =======================q-point: ( 0.07 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.346 ( 3.712 6.430 6.639) 9.960 0.586 ( 8.166 14.144 1.828) 16.434 0.670 ( 0.249 0.432 -7.118) 7.136 0.676 ( 6.936 12.013 -1.678) 13.972 1.011 ( 13.034 22.575 1.748) 26.126 1.052 ( 11.311 19.591 0.644) 22.631 2.354 ( 2.074 3.591 0.395) 4.166 2.387 ( 1.721 2.981 -0.788) 3.531 2.607 ( 6.773 11.731 0.630) 13.560 2.614 ( 5.809 10.062 0.548) 11.632 3.437 ( 2.317 4.013 0.538) 4.665 3.463 ( 2.445 4.235 -0.486) 4.915 3.876 ( 8.142 14.102 5.128) 17.072 4.186 ( -0.765 -1.325 -3.567) 3.882 4.209 ( 2.271 3.933 1.281) 4.719 4.457 ( 5.555 9.622 -16.780) 20.124 5.028 ( -5.569 -9.646 3.754) 11.754 5.112 ( -7.438 -12.883 -1.022) 14.911======================= Grid point 258 (37/81) =======================q-point: ( 0.13 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.509 ( 7.126 7.358 2.938) 10.656 0.695 ( 2.422 1.320 -4.618) 5.379 0.865 ( 7.874 14.223 1.186) 16.300 0.923 ( 7.483 12.727 -1.119) 14.806 1.441 ( 14.444 14.445 0.935) 20.449 1.451 ( 16.048 15.800 0.377) 22.524 2.391 ( -4.378 8.462 0.602) 9.547 2.427 ( -3.064 7.101 -0.786) 7.774 2.851 ( 14.338 2.692 0.997) 14.622 2.881 ( 16.223 2.346 -0.224) 16.394 3.540 ( 3.162 7.441 0.610) 8.108 3.568 ( 2.961 7.698 -0.526) 8.264 4.032 ( 1.856 2.427 2.647) 4.042 4.148 ( -1.558 -1.698 -1.829) 2.942 4.358 ( 3.278 7.548 1.869) 8.439 4.491 ( -2.246 -3.356 -3.194) 5.149 4.803 ( -12.014 -8.319 1.677) 14.709 4.945 ( 2.109 -5.618 -4.596) 7.559======================= Grid point 259 (38/81) =======================q-point: ( 0.20 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( 8.026 6.607 0.842) 10.430 0.779 ( 5.203 2.725 -1.976) 6.197 1.118 ( 5.775 13.877 0.864) 15.056 1.161 ( 5.824 12.696 -0.842) 13.993 1.794 ( 13.528 9.336 1.402) 16.497 1.843 ( 14.963 10.448 -0.666) 18.261 2.383 ( -6.529 9.102 0.824) 11.232 2.426 ( -5.437 7.929 -0.899) 9.656 3.108 ( 15.920 -4.165 1.293) 16.506 3.159 ( 17.420 -4.991 -0.748) 18.136 3.682 ( 3.174 10.476 0.479) 10.957 3.703 ( 2.324 10.564 -0.379) 10.823 4.053 ( -0.926 0.550 1.078) 1.524 4.106 ( -1.949 -1.164 -1.012) 2.486 4.248 ( -9.340 -3.788 1.762) 10.232 4.379 ( -12.717 -4.719 -4.288) 14.226 4.712 ( 6.499 0.867 6.188) 9.015 4.969 ( 3.855 -2.897 -4.893) 6.870======================= Grid point 260 (39/81) =======================q-point: ( 0.27 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.885 ( 6.659 4.490 0.777) 8.069 0.932 ( 8.272 4.647 -1.100) 9.551 1.325 ( 3.315 12.911 0.670) 13.346 1.359 ( 3.409 11.859 -0.677) 12.358 2.072 ( 10.931 5.402 1.651) 12.304 2.147 ( 11.461 5.681 -1.364) 12.864 2.357 ( -6.447 8.882 0.968) 11.018 2.406 ( -5.572 7.688 -0.994) 9.547 3.268 ( 9.974 -9.676 1.709) 14.001 3.340 ( 12.225 -10.768 -1.197) 16.335 3.838 ( 0.710 11.995 0.161) 12.017 3.842 ( 2.200 11.059 0.014) 11.275 3.975 ( -5.579 -1.219 0.529) 5.735 4.018 ( -8.338 -1.022 -1.062) 8.468 4.154 ( -0.238 0.016 0.350) 0.424 4.184 ( -3.062 -0.647 -0.878) 3.251 4.831 ( 5.866 -0.260 3.522) 6.847 4.997 ( 2.909 -3.335 -3.177) 5.448======================= Grid point 261 (40/81) =======================q-point: ( 0.33 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.041 ( 6.916 4.112 1.385) 8.164 1.109 ( 7.316 3.716 -1.314) 8.310 1.478 ( 0.744 11.441 0.480) 11.475 1.502 ( 0.767 10.428 -0.506) 10.469 2.252 ( 5.284 1.478 1.213) 5.619 2.291 ( -0.363 3.228 -0.115) 3.251 2.389 ( 1.187 7.848 -0.247) 7.941 2.411 ( -1.255 8.521 -0.869) 8.657 3.246 ( 0.435 -10.941 1.906) 11.115 3.333 ( 1.277 -13.232 -1.585) 13.387 3.876 ( -4.226 7.406 0.239) 8.530 3.892 ( -6.260 6.678 -0.379) 9.161 3.988 ( 4.416 4.469 0.246) 6.288 4.009 ( 4.905 2.997 -0.595) 5.779 4.168 ( 1.303 0.776 0.727) 1.681 4.200 ( 1.984 0.772 -0.560) 2.201 4.899 ( 3.606 -1.778 2.127) 4.548 5.002 ( 1.836 -3.689 -1.997) 4.579======================= Grid point 262 (41/81) =======================q-point: ( 0.40 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( 5.365 2.884 1.105) 6.191 1.235 ( 4.087 1.613 -0.940) 4.493 1.571 ( -1.904 9.673 0.299) 9.864 1.587 ( -1.798 8.780 -0.346) 8.969 2.271 ( -3.144 4.245 0.918) 5.362 2.307 ( -0.424 1.073 -0.458) 1.242 2.480 ( 1.199 7.300 0.272) 7.403 2.508 ( 1.964 4.571 -0.786) 5.037 3.129 ( -1.826 -7.908 1.336) 8.225 3.193 ( -2.250 -10.209 -1.218) 10.525 3.887 ( -2.991 6.606 0.074) 7.252 3.893 ( -1.932 5.617 -0.139) 5.942 4.083 ( 3.700 0.822 0.385) 3.809 4.109 ( 4.050 0.939 -0.699) 4.215 4.202 ( 1.279 1.145 0.797) 1.892 4.232 ( 0.871 0.426 -0.490) 1.086 4.927 ( 2.305 -2.303 1.310) 3.511 4.991 ( 1.303 -3.614 -1.265) 4.045======================= Grid point 263 (42/81) =======================q-point: ( 0.47 0.07 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 0.164 -0.284 0.454) 0.560 1.271 ( 0.331 -0.573 -0.268) 0.713 1.601 ( -4.592 7.954 0.217) 9.187 1.614 ( -4.202 7.278 -0.284) 8.409 2.264 ( -2.808 4.863 0.986) 5.702 2.307 ( -0.718 1.243 -0.697) 1.595 2.536 ( -2.792 4.836 0.008) 5.584 2.544 ( -1.379 2.388 -0.281) 2.772 3.070 ( 2.379 -4.121 0.895) 4.842 3.116 ( 3.397 -5.883 -0.909) 6.854 3.896 ( -3.455 5.983 0.151) 6.911 3.906 ( -2.832 4.905 -0.212) 5.668 4.120 ( 1.355 -2.347 0.530) 2.761 4.150 ( 1.390 -2.408 -0.686) 2.864 4.223 ( -0.302 0.523 0.396) 0.722 4.237 ( -0.389 0.675 -0.179) 0.799 4.935 ( 1.500 -2.598 0.958) 3.149 4.983 ( 1.815 -3.144 -0.947) 3.752======================= Grid point 274 (43/81) =======================q-point: ( 0.13 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( 5.198 9.003 0.863) 10.432 0.745 ( 2.238 3.877 -2.171) 4.975 1.153 ( 8.463 14.659 0.674) 16.940 1.187 ( 7.892 13.669 -0.642) 15.796 1.714 ( 7.762 13.444 1.319) 15.579 1.756 ( 8.701 15.071 -0.464) 17.408 2.557 ( 3.771 6.531 0.098) 7.542 2.571 ( 3.509 6.078 -0.443) 7.032 2.889 ( 1.596 2.764 0.892) 3.314 2.916 ( 1.704 2.952 -0.238) 3.417 3.704 ( 5.051 8.749 0.666) 10.125 3.736 ( 5.020 8.694 -0.599) 10.057 4.061 ( 0.583 1.010 1.141) 1.632 4.116 ( -0.869 -1.505 -1.011) 2.010 4.342 ( -4.910 -8.505 1.957) 10.014 4.468 ( -1.781 -3.085 -3.990) 5.349 4.660 ( -1.008 -1.746 5.552) 5.907 4.895 ( -0.168 -0.291 -4.838) 4.850======================= Grid point 275 (44/81) =======================q-point: ( 0.20 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 4.531 5.962 0.095) 7.489 0.856 ( 6.511 6.014 -0.590) 8.883 1.414 ( 4.655 15.755 0.387) 16.433 1.434 ( 4.768 14.634 -0.392) 15.396 1.957 ( 8.959 7.496 1.583) 11.789 2.025 ( 9.648 8.167 -1.163) 12.693 2.603 ( -8.194 12.598 0.216) 15.030 2.621 ( -7.101 11.181 -0.462) 13.253 2.988 ( 11.467 -7.137 0.990) 13.543 3.024 ( 12.709 -7.837 -0.468) 14.938 3.855 ( 3.611 6.153 0.479) 7.150 3.880 ( 3.109 5.778 -0.505) 6.581 4.071 ( -1.655 1.530 0.482) 2.305 4.090 ( -1.213 -0.400 -0.300) 1.312 4.194 ( -4.900 -0.839 1.650) 5.238 4.305 ( -8.755 -2.249 -2.998) 9.524 4.726 ( 5.139 0.419 4.003) 6.528 4.902 ( 2.711 -3.658 -3.288) 5.616======================= Grid point 276 (45/81) =======================q-point: ( 0.27 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( 5.778 5.177 1.024) 7.826 1.029 ( 6.871 5.192 -1.038) 8.674 1.610 ( 0.522 15.578 0.229) 15.588 1.622 ( 0.683 14.499 -0.239) 14.517 2.153 ( 7.880 3.018 1.529) 8.576 2.228 ( 7.759 2.779 -1.498) 8.377 2.575 ( -8.464 12.332 0.368) 14.962 2.595 ( -7.361 10.656 -0.449) 12.959 3.076 ( 7.300 -8.946 1.275) 11.617 3.130 ( 8.724 -9.851 -0.869) 13.187 3.919 ( 0.978 -0.901 0.357) 1.377 3.940 ( 1.788 -1.072 -0.503) 2.144 4.054 ( -3.042 6.156 0.428) 6.880 4.069 ( -1.918 2.921 -0.093) 3.495 4.183 ( -0.360 4.086 0.331) 4.115 4.217 ( -3.530 5.393 -1.071) 6.534 4.800 ( 4.893 -2.659 2.343) 6.041 4.909 ( 3.283 -5.384 -2.052) 6.632======================= Grid point 277 (46/81) =======================q-point: ( 0.33 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 5.638 4.286 1.114) 7.169 1.176 ( 5.330 3.202 -0.990) 6.297 1.734 ( -2.739 13.744 0.091) 14.015 1.738 ( -2.763 13.268 -0.094) 13.553 2.269 ( 3.995 0.274 1.099) 4.153 2.325 ( 2.143 0.189 -1.146) 2.437 2.587 ( -3.802 11.648 0.354) 12.257 2.607 ( -3.409 10.812 -0.457) 11.346 3.057 ( 0.860 -7.756 1.215) 7.897 3.111 ( 0.528 -8.871 -0.945) 8.937 3.933 ( 2.041 0.262 0.447) 2.106 3.961 ( 1.718 0.736 -0.702) 1.996 4.067 ( -0.956 2.168 0.347) 2.395 4.081 ( 0.145 1.144 -0.138) 1.162 4.222 ( -0.725 5.221 0.302) 5.279 4.243 ( -0.852 5.326 -0.497) 5.416 4.842 ( 3.982 -3.806 1.374) 5.677 4.907 ( 3.007 -5.742 -1.249) 6.601======================= Grid point 278 (47/81) =======================q-point: ( 0.40 0.13 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 2.966 2.037 0.576) 3.644 1.256 ( 1.621 0.719 -0.414) 1.821 1.788 ( -4.983 11.204 0.054) 12.262 1.791 ( -5.442 12.037 -0.082) 13.210 2.307 ( 1.215 -0.345 0.514) 1.363 2.332 ( -0.707 0.411 -0.455) 0.936 2.645 ( -3.335 10.487 0.388) 11.012 2.668 ( -3.086 10.613 -0.533) 11.066 2.996 ( 0.793 -5.379 0.551) 5.465 3.020 ( -0.699 -6.875 -0.422) 6.923 3.982 ( 1.162 2.975 0.298) 3.207 4.000 ( -0.722 3.934 -0.416) 4.022 4.059 ( 0.917 -3.231 0.423) 3.385 4.083 ( 1.554 -3.466 -0.534) 3.835 4.252 ( -1.255 3.956 0.459) 4.176 4.272 ( -1.522 4.266 -0.337) 4.542 4.863 ( 3.078 -4.103 0.774) 5.187 4.901 ( 2.815 -5.493 -0.734) 6.216======================= Grid point 290 (48/81) =======================q-point: ( 0.20 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( 3.729 6.458 0.771) 7.497 0.994 ( 4.241 7.345 -0.827) 8.521 1.700 ( 7.519 13.024 -0.003) 15.038 1.701 ( 7.078 12.260 -0.038) 14.157 2.087 ( 3.489 6.043 1.539) 7.146 2.161 ( 3.450 5.975 -1.429) 7.046 2.815 ( 3.036 5.259 -0.564) 6.099 2.815 ( 2.406 4.167 -0.741) 4.868 2.877 ( 0.098 0.169 1.208) 1.223 2.893 ( -1.172 -2.030 0.381) 2.374 3.906 ( -0.138 -0.238 0.132) 0.305 3.915 ( -0.371 -0.642 -0.230) 0.776 4.085 ( -0.187 -0.323 0.254) 0.451 4.094 ( 0.213 0.369 -0.115) 0.441 4.236 ( 2.400 4.157 1.106) 4.926 4.309 ( 1.278 2.213 -1.885) 3.175 4.731 ( 0.165 0.286 2.429) 2.451 4.838 ( -1.540 -2.668 -1.961) 3.652======================= Grid point 291 (49/81) =======================q-point: ( 0.27 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( 4.532 5.821 0.937) 7.436 1.130 ( 4.530 5.128 -0.859) 6.897 1.888 ( 0.680 12.299 0.241) 12.320 1.900 ( 0.812 13.250 -0.265) 13.278 2.194 ( 4.711 1.386 1.266) 5.071 2.259 ( 4.252 0.606 -1.347) 4.501 2.767 ( -5.204 5.575 0.147) 7.628 2.779 ( -5.618 6.246 -0.368) 8.409 2.964 ( 4.379 -0.801 1.098) 4.585 3.006 ( 5.891 -1.317 -0.613) 6.067 3.890 ( 0.688 -1.781 0.279) 1.930 3.908 ( 1.650 -1.832 -0.476) 2.511 4.078 ( -0.077 -0.746 0.336) 0.822 4.090 ( -0.415 -0.678 -0.167) 0.812 4.308 ( -0.774 6.821 0.770) 6.908 4.356 ( -1.808 7.023 -1.178) 7.347 4.742 ( 2.712 -2.913 1.356) 4.205 4.802 ( 1.778 -5.254 -1.074) 5.650======================= Grid point 292 (50/81) =======================q-point: ( 0.33 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.204 ( 3.486 3.935 0.634) 5.295 1.234 ( 2.810 2.714 -0.538) 3.944 1.970 ( -3.458 10.342 0.368) 10.911 1.989 ( -3.832 11.106 -0.402) 11.756 2.262 ( 3.080 -0.890 0.878) 3.324 2.307 ( 2.131 -1.875 -0.881) 2.972 2.784 ( -0.449 7.506 0.333) 7.527 2.805 ( -0.427 8.662 -0.569) 8.691 2.971 ( -2.505 -0.132 1.187) 2.775 3.021 ( -2.849 -0.013 -0.850) 2.973 3.913 ( 4.176 -2.265 0.456) 4.772 3.939 ( 4.330 -2.824 -0.596) 5.204 4.061 ( -0.881 -1.548 0.086) 1.783 4.066 ( -0.841 -1.705 -0.078) 1.903 4.343 ( -2.600 6.669 0.677) 7.190 4.378 ( -3.483 7.107 -0.734) 7.949 4.762 ( 3.594 -4.225 0.632) 5.583 4.791 ( 3.159 -6.028 -0.521) 6.825======================= Grid point 293 (51/81) =======================q-point: ( 0.40 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.261 ( -0.511 0.885 0.180) 1.038 1.267 ( -0.335 0.580 -0.076) 0.674 1.989 ( -5.153 8.926 0.336) 10.312 2.007 ( -5.453 9.445 -0.395) 10.914 2.284 ( 1.109 -1.921 0.566) 2.289 2.310 ( 1.271 -2.202 -0.468) 2.586 2.860 ( -5.525 9.569 0.029) 11.049 2.864 ( -4.307 7.460 -0.139) 8.615 2.929 ( 0.035 -0.060 0.615) 0.619 2.956 ( -0.693 1.200 -0.501) 1.473 3.954 ( 3.060 -5.300 0.349) 6.130 3.969 ( 3.338 -5.782 -0.227) 6.680 4.037 ( 0.005 -0.009 -0.102) 0.102 4.041 ( -0.025 0.044 -0.254) 0.259 4.353 ( -3.537 6.126 0.656) 7.104 4.383 ( -3.757 6.508 -0.521) 7.533 4.774 ( 2.834 -4.908 0.274) 5.674 4.787 ( 3.462 -5.996 -0.242) 6.928======================= Grid point 307 (52/81) =======================q-point: ( 0.27 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( 2.914 5.048 0.589) 5.859 1.222 ( 2.347 4.065 -0.528) 4.723 2.067 ( 3.299 5.714 0.499) 6.617 2.093 ( 3.456 5.986 -0.562) 6.935 2.216 ( 0.650 1.125 0.923) 1.594 2.261 ( -0.027 -0.047 -0.913) 0.915 2.817 ( 1.182 2.047 0.447) 2.406 2.837 ( 2.083 3.608 -0.335) 4.179 3.022 ( 1.650 2.858 0.715) 3.377 3.058 ( 2.021 3.500 -0.701) 4.102 3.859 ( -0.590 -1.022 0.341) 1.229 3.878 ( -0.581 -1.006 -0.440) 1.242 4.057 ( -0.757 -1.310 0.131) 1.519 4.063 ( -1.005 -1.740 -0.142) 2.015 4.414 ( 2.319 4.016 0.888) 4.722 4.463 ( 2.177 3.771 -1.064) 4.482 4.698 ( -0.876 -1.518 0.497) 1.822 4.717 ( -1.895 -3.282 -0.279) 3.800======================= Grid point 308 (53/81) =======================q-point: ( 0.33 0.27 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( 1.258 2.460 0.196) 2.770 1.277 ( 0.633 1.668 -0.165) 1.792 2.122 ( -2.137 5.536 0.412) 5.948 2.144 ( -2.361 4.983 -0.482) 5.535 2.238 ( 1.961 -1.503 0.509) 2.523 2.260 ( 1.326 -2.744 -0.377) 3.071 2.895 ( 2.578 5.298 1.006) 5.978 2.936 ( 2.625 6.131 -0.618) 6.698 3.024 ( -3.809 2.308 0.689) 4.507 3.069 ( -4.204 2.827 -1.120) 5.188 3.858 ( 2.401 -2.804 0.250) 3.700 3.869 ( 1.753 -3.557 -0.202) 3.970 4.032 ( -0.434 -1.248 -0.053) 1.322 4.034 ( -0.276 -1.379 -0.133) 1.413 4.465 ( -1.801 5.841 0.799) 6.164 4.502 ( -2.525 5.559 -0.658) 6.141 4.677 ( 2.177 -5.247 0.127) 5.682 4.683 ( 2.090 -4.259 -0.118) 4.746======================= Grid point 323 (54/81) =======================q-point: ( 0.33 0.33 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( -0.057 -0.098 -0.004) 0.114 1.294 ( 0.057 0.098 -0.004) 0.114 2.200 ( -0.000 -0.000 0.167) 0.167 2.205 ( -0.042 -0.073 -0.002) 0.085 2.205 ( 0.042 0.072 -0.002) 0.084 2.206 ( 0.001 0.001 -0.041) 0.041 2.979 ( -0.000 -0.000 2.009) 2.009 3.021 ( -0.020 -0.035 0.012) 0.043 3.021 ( 0.020 0.035 0.012) 0.043 3.085 ( -0.000 -0.000 -2.198) 2.198 3.829 ( -0.123 -0.214 0.075) 0.258 3.829 ( 0.123 0.214 0.075) 0.258 4.019 ( -0.028 -0.048 -0.106) 0.120 4.019 ( 0.028 0.048 -0.106) 0.120 4.562 ( -0.000 -0.000 1.122) 1.122 4.585 ( -0.087 -0.150 0.024) 0.175 4.585 ( 0.087 0.150 0.024) 0.175 4.615 ( 0.000 0.000 -0.997) 0.997======================= Grid point 482 (55/81) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.288 ( 0.000 0.000 -5.887) 5.887 0.288 ( 0.000 0.000 -5.887) 5.887 0.288 ( 0.000 0.000 5.887) 5.887 0.288 ( 0.000 0.000 5.887) 5.887 0.565 ( 0.000 -0.000 -11.499) 11.499 0.565 ( -0.000 -0.000 11.499) 11.499 2.318 ( -0.000 0.000 -1.491) 1.491 2.318 ( -0.000 0.000 -1.491) 1.491 2.318 ( -0.000 0.000 1.491) 1.491 2.318 ( 0.000 0.000 1.491) 1.491 3.378 ( -0.000 -0.000 -0.614) 0.614 3.378 ( 0.000 -0.000 -0.614) 0.614 3.378 ( 0.000 0.000 0.614) 0.614 3.378 ( 0.000 0.000 0.614) 0.614 4.216 ( 0.000 -0.000 -1.997) 1.997 4.216 ( 0.000 -0.000 1.997) 1.997 5.391 ( 0.000 -0.000 -0.477) 0.477 5.391 ( -0.000 -0.000 0.477) 0.477======================= Grid point 484 (56/81) =======================q-point: ( 0.07 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.431 ( 10.414 6.013 -3.902) 12.642 0.431 ( 10.414 6.013 3.902) 12.642 0.464 ( 4.001 2.310 -9.514) 10.576 0.464 ( 4.001 2.310 9.514) 10.576 0.718 ( 17.728 10.235 -4.163) 20.890 0.718 ( 17.728 10.235 4.163) 20.890 2.321 ( 0.193 0.112 -1.492) 1.509 2.321 ( 0.193 0.112 1.492) 1.509 2.453 ( 10.992 6.346 -1.024) 12.733 2.453 ( 10.992 6.346 1.024) 12.733 3.399 ( 1.843 1.064 -0.663) 2.229 3.399 ( 1.843 1.064 0.663) 2.229 3.728 ( 23.026 13.294 -10.379) 28.542 3.728 ( 23.026 13.294 10.379) 28.542 4.214 ( 0.213 0.123 -1.868) 1.884 4.214 ( 0.213 0.123 1.868) 1.884 5.271 ( -9.790 -5.652 -1.792) 11.446 5.271 ( -9.790 -5.652 1.792) 11.446======================= Grid point 486 (57/81) =======================q-point: ( 0.13 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( 3.966 2.290 -7.957) 9.180 0.531 ( 3.966 2.290 7.957) 9.180 0.687 ( 11.781 6.802 -2.379) 13.810 0.687 ( 11.781 6.802 2.379) 13.810 1.181 ( 21.043 12.149 -0.821) 24.313 1.181 ( 21.043 12.149 0.821) 24.313 2.324 ( -0.007 -0.004 -1.514) 1.514 2.324 ( -0.007 -0.004 1.514) 1.514 2.762 ( 15.568 8.988 -0.849) 17.996 2.762 ( 15.568 8.988 0.849) 17.996 3.459 ( 3.408 1.968 -0.729) 4.003 3.459 ( 3.408 1.968 0.729) 4.003 4.075 ( 4.412 2.547 -7.180) 8.804 4.075 ( 4.412 2.547 7.180) 8.804 4.301 ( 8.798 5.079 -5.683) 11.640 4.301 ( 8.798 5.079 5.683) 11.640 5.013 ( -11.618 -6.707 -2.993) 13.745 5.013 ( -11.618 -6.707 2.993) 13.745======================= Grid point 488 (58/81) =======================q-point: ( 0.20 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.654 ( 6.666 3.849 -4.027) 8.688 0.654 ( 6.666 3.849 4.027) 8.688 0.943 ( 10.814 6.243 -1.694) 12.601 0.943 ( 10.814 6.243 1.694) 12.601 1.623 ( 17.976 10.378 -0.737) 20.770 1.623 ( 17.976 10.378 0.737) 20.770 2.318 ( -0.515 -0.297 -1.583) 1.691 2.318 ( -0.515 -0.297 1.583) 1.691 3.114 ( 15.161 8.753 -1.637) 17.583 3.114 ( 15.161 8.753 1.637) 17.583 3.547 ( 4.316 2.492 -0.721) 5.036 3.547 ( 4.316 2.492 0.721) 5.036 4.089 ( -0.833 -0.481 -2.526) 2.703 4.089 ( -0.833 -0.481 2.526) 2.703 4.371 ( -5.516 -3.185 -3.727) 7.380 4.371 ( -5.516 -3.185 3.727) 7.380 4.859 ( -0.270 -0.156 -7.598) 7.604 4.859 ( -0.270 -0.156 7.598) 7.604======================= Grid point 490 (59/81) =======================q-point: ( 0.27 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 7.787 4.496 -1.555) 9.125 0.818 ( 7.787 4.496 1.555) 9.125 1.166 ( 8.978 5.184 -1.345) 10.454 1.166 ( 8.978 5.184 1.345) 10.454 1.979 ( 13.729 7.926 -1.799) 15.955 1.979 ( 13.729 7.926 1.799) 15.955 2.301 ( -0.937 -0.541 -1.710) 2.024 2.301 ( -0.937 -0.541 1.710) 2.024 3.408 ( 10.051 5.803 -2.631) 11.900 3.408 ( 10.051 5.803 2.631) 11.900 3.646 ( 4.327 2.498 -0.653) 5.038 3.646 ( 4.327 2.498 0.653) 5.038 4.039 ( -4.982 -2.876 -1.475) 5.939 4.039 ( -4.982 -2.876 1.475) 5.939 4.194 ( -5.258 -3.035 -1.698) 6.304 4.194 ( -5.258 -3.035 1.698) 6.304 4.917 ( 3.260 1.882 -6.224) 7.274 4.917 ( 3.260 1.882 6.224) 7.274======================= Grid point 492 (60/81) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 7.747 4.473 -1.883) 9.141 0.994 ( 7.747 4.473 1.883) 9.141 1.341 ( 6.642 3.835 -1.072) 7.744 1.341 ( 6.642 3.835 1.072) 7.744 2.238 ( 9.460 5.462 -2.273) 11.157 2.238 ( 9.460 5.462 2.273) 11.157 2.279 ( -0.996 -0.575 -1.891) 2.214 2.279 ( -0.996 -0.575 1.891) 2.214 3.486 ( -4.189 -2.419 -3.985) 6.267 3.486 ( -4.189 -2.419 3.985) 6.267 3.735 ( 3.538 2.043 -0.611) 4.131 3.735 ( 3.538 2.043 0.611) 4.131 3.958 ( 1.346 0.777 -0.833) 1.763 3.958 ( 1.346 0.777 0.833) 1.763 4.171 ( 1.238 0.714 -0.739) 1.609 4.171 ( 1.238 0.714 0.739) 1.609 4.971 ( 1.508 0.871 -3.898) 4.269 4.971 ( 1.508 0.871 3.898) 4.269======================= Grid point 494 (61/81) =======================q-point: ( 0.40 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 6.176 3.565 -1.952) 7.393 1.154 ( 6.176 3.565 1.952) 7.393 1.461 ( 4.023 2.323 -0.790) 4.713 1.461 ( 4.023 2.323 0.790) 4.713 2.259 ( -0.697 -0.403 -2.104) 2.253 2.259 ( -0.697 -0.403 2.104) 2.253 2.408 ( 5.779 3.336 -1.982) 6.961 2.408 ( 5.779 3.336 1.982) 6.961 3.316 ( -8.442 -4.874 -2.936) 10.180 3.316 ( -8.442 -4.874 2.936) 10.180 3.801 ( 2.258 1.303 -0.628) 2.682 3.801 ( 2.258 1.303 0.628) 2.682 4.053 ( 5.046 2.913 -0.720) 5.871 4.053 ( 5.046 2.913 0.720) 5.871 4.207 ( 1.519 0.877 -1.018) 2.028 4.207 ( 1.519 0.877 1.018) 2.028 4.989 ( 0.212 0.123 -2.461) 2.473 4.989 ( 0.212 0.123 2.461) 2.473======================= Grid point 496 (62/81) =======================q-point: ( 0.47 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.255 ( 2.456 1.418 -0.996) 3.006 1.255 ( 2.456 1.418 0.997) 3.006 1.521 ( 1.335 0.771 -0.582) 1.648 1.521 ( 1.335 0.771 0.582) 1.648 2.249 ( -0.238 -0.138 -2.259) 2.276 2.249 ( -0.238 -0.138 2.259) 2.276 2.498 ( 2.149 1.241 -1.176) 2.746 2.498 ( 2.149 1.241 1.176) 2.746 3.170 ( -3.738 -2.158 -2.005) 4.759 3.170 ( -3.738 -2.158 2.005) 4.759 3.835 ( 0.769 0.444 -0.657) 1.104 3.835 ( 0.769 0.444 0.657) 1.104 4.142 ( 2.472 1.427 -0.779) 2.959 4.142 ( 2.472 1.427 0.779) 2.959 4.227 ( 0.215 0.124 -0.632) 0.679 4.227 ( 0.215 0.124 0.632) 0.679 4.989 ( -0.087 -0.050 -1.630) 1.633 4.989 ( -0.087 -0.050 1.630) 1.633======================= Grid point 514 (63/81) =======================q-point: ( 0.07 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( 1.595 2.763 -8.798) 9.359 0.504 ( 1.595 2.763 8.798) 9.359 0.633 ( 7.521 13.026 -2.492) 15.246 0.633 ( 7.521 13.026 2.492) 15.246 1.046 ( 11.940 20.681 -1.335) 23.917 1.046 ( 11.940 20.681 1.335) 23.917 2.368 ( 1.899 3.289 -0.936) 3.912 2.368 ( 1.899 3.289 0.936) 3.912 2.617 ( 6.268 10.857 -0.261) 12.539 2.617 ( 6.268 10.857 0.261) 12.539 3.450 ( 2.386 4.133 -0.718) 4.826 3.450 ( 2.386 4.133 0.718) 4.826 4.032 ( 6.223 10.778 -10.312) 16.162 4.032 ( 6.223 10.778 10.312) 16.162 4.255 ( 3.908 6.769 -4.092) 8.823 4.255 ( 3.908 6.769 4.092) 8.823 5.082 ( -7.217 -12.501 -2.003) 14.573 5.082 ( -7.217 -12.501 2.003) 14.573======================= Grid point 516 (64/81) =======================q-point: ( 0.13 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.592 ( 4.766 4.252 -5.213) 8.245 0.592 ( 4.766 4.252 5.213) 8.245 0.895 ( 7.659 13.474 -1.641) 15.585 0.895 ( 7.659 13.474 1.641) 15.585 1.454 ( 15.082 14.970 -0.224) 21.251 1.454 ( 15.082 14.970 0.224) 21.251 2.408 ( -3.616 7.709 -1.002) 8.574 2.408 ( -3.616 7.709 1.002) 8.574 2.871 ( 15.179 2.462 -0.842) 15.401 2.871 ( 15.179 2.462 0.842) 15.401 3.554 ( 3.064 7.585 -0.797) 8.219 3.554 ( 3.064 7.585 0.797) 8.219 4.096 ( -0.260 -0.042 -3.325) 3.335 4.096 ( -0.260 -0.042 3.325) 3.335 4.415 ( 1.189 4.487 -3.851) 6.031 4.415 ( 1.189 4.487 3.851) 6.031 4.857 ( -4.340 -7.871 -3.813) 9.764 4.857 ( -4.340 -7.871 3.813) 9.764======================= Grid point 518 (65/81) =======================q-point: ( 0.20 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( 6.839 4.845 -1.942) 8.603 0.737 ( 6.839 4.845 1.942) 8.603 1.139 ( 5.784 13.291 -1.214) 14.546 1.139 ( 5.784 13.291 1.214) 14.546 1.823 ( 14.123 9.796 -1.374) 17.243 1.823 ( 14.123 9.796 1.374) 17.243 2.404 ( -5.934 8.472 -1.221) 10.416 2.404 ( -5.934 8.472 1.221) 10.416 3.137 ( 16.671 -4.644 -1.431) 17.365 3.137 ( 16.671 -4.644 1.431) 17.365 3.693 ( 2.748 10.522 -0.601) 10.892 3.693 ( 2.748 10.522 0.601) 10.892 4.080 ( -1.498 -0.306 -1.532) 2.165 4.080 ( -1.498 -0.306 1.532) 2.165 4.300 ( -10.579 -3.845 -3.487) 11.784 4.300 ( -10.579 -3.845 3.487) 11.784 4.847 ( 4.984 -1.130 -7.017) 8.681 4.847 ( 4.984 -1.130 7.017) 8.681======================= Grid point 520 (66/81) =======================q-point: ( 0.27 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 7.624 4.696 -1.359) 9.057 0.907 ( 7.624 4.696 1.359) 9.057 1.342 ( 3.350 12.390 -0.956) 12.871 1.342 ( 3.350 12.390 0.956) 12.871 2.111 ( 11.110 5.457 -2.099) 12.554 2.111 ( 11.110 5.457 2.099) 12.554 2.382 ( -5.997 8.263 -1.385) 10.304 2.382 ( -5.997 8.263 1.385) 10.304 3.307 ( 11.127 -10.305 -2.055) 15.304 3.307 ( 11.127 -10.305 2.055) 15.304 3.841 ( 1.496 11.654 -0.092) 11.750 3.841 ( 1.496 11.654 0.092) 11.750 3.993 ( -7.392 -1.113 -1.247) 7.578 3.993 ( -7.392 -1.113 1.247) 7.578 4.166 ( -1.116 -0.272 -0.809) 1.405 4.166 ( -1.116 -0.272 0.809) 1.405 4.916 ( 4.280 -1.829 -4.647) 6.577 4.916 ( 4.280 -1.829 4.647) 6.577======================= Grid point 522 (67/81) =======================q-point: ( 0.33 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( 7.168 3.949 -1.916) 8.405 1.076 ( 7.168 3.949 1.916) 8.405 1.490 ( 0.744 10.945 -0.698) 10.992 1.490 ( 0.744 10.945 0.698) 10.992 2.278 ( 3.277 1.528 -1.216) 3.815 2.278 ( 3.277 1.528 1.216) 3.815 2.393 ( -0.879 8.952 -0.726) 9.024 2.393 ( -0.879 8.952 0.726) 9.024 3.292 ( 0.779 -12.102 -2.470) 12.376 3.292 ( 0.779 -12.102 2.470) 12.376 3.883 ( -5.246 7.225 -0.442) 8.939 3.883 ( -5.246 7.225 0.442) 8.939 3.996 ( 4.685 3.597 -0.590) 5.936 3.996 ( 4.685 3.597 0.590) 5.936 4.185 ( 1.755 0.762 -0.894) 2.112 4.185 ( 1.755 0.762 0.894) 2.112 4.951 ( 2.680 -2.739 -2.901) 4.806 4.951 ( 2.680 -2.739 2.901) 4.806======================= Grid point 524 (68/81) =======================q-point: ( 0.40 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 4.738 2.253 -1.448) 5.443 1.210 ( 4.738 2.253 1.448) 5.443 1.578 ( -1.869 9.239 -0.455) 9.437 1.578 ( -1.869 9.239 0.455) 9.437 2.292 ( -1.943 2.649 -1.041) 3.446 2.292 ( -1.943 2.649 1.041) 3.446 2.491 ( 1.776 5.930 -0.808) 6.243 2.491 ( 1.776 5.930 0.808) 6.243 3.162 ( -2.115 -9.054 -1.805) 9.471 3.162 ( -2.115 -9.054 1.805) 9.471 3.890 ( -2.445 6.089 -0.155) 6.563 3.890 ( -2.445 6.089 0.155) 6.563 4.095 ( 3.899 0.941 -0.717) 4.074 4.095 ( 3.899 0.941 0.717) 4.074 4.219 ( 1.098 0.727 -0.849) 1.567 4.219 ( 1.097 0.727 0.849) 1.567 4.959 ( 1.783 -2.962 -1.818) 3.906 4.959 ( 1.783 -2.962 1.818) 3.906======================= Grid point 526 (69/81) =======================q-point: ( 0.47 0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( 0.246 -0.426 -0.509) 0.708 1.263 ( 0.246 -0.427 0.509) 0.708 1.607 ( -4.406 7.631 -0.351) 8.818 1.607 ( -4.406 7.631 0.351) 8.818 2.287 ( -1.790 3.101 -1.211) 3.780 2.287 ( -1.790 3.101 1.211) 3.780 2.538 ( -2.042 3.538 -0.237) 4.092 2.538 ( -2.042 3.538 0.237) 4.092 3.093 ( 2.864 -4.960 -1.287) 5.870 3.093 ( 2.864 -4.960 1.287) 5.870 3.901 ( -3.124 5.411 -0.262) 6.254 3.901 ( -3.124 5.411 0.262) 6.254 4.134 ( 1.370 -2.374 -0.823) 2.862 4.134 ( 1.370 -2.374 0.823) 2.862 4.231 ( -0.338 0.586 -0.370) 0.771 4.231 ( -0.338 0.586 0.370) 0.771 4.959 ( 1.655 -2.867 -1.346) 3.573 4.959 ( 1.655 -2.867 1.346) 3.573======================= Grid point 548 (70/81) =======================q-point: ( 0.13 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.700 ( 3.863 6.691 -2.055) 7.994 0.700 ( 3.863 6.691 2.055) 7.994 1.170 ( 8.169 14.149 -0.940) 16.365 1.170 ( 8.169 14.149 0.940) 16.365 1.740 ( 8.153 14.121 -1.145) 16.346 1.740 ( 8.153 14.121 1.145) 16.346 2.562 ( 3.628 6.284 -0.416) 7.268 2.562 ( 3.628 6.284 0.416) 7.268 2.906 ( 1.635 2.833 -0.748) 3.355 2.906 ( 1.635 2.833 0.748) 3.355 3.721 ( 5.023 8.699 -0.890) 10.084 3.721 ( 5.023 8.699 0.890) 10.084 4.089 ( -0.205 -0.355 -1.545) 1.599 4.089 ( -0.205 -0.355 1.545) 1.599 4.395 ( -3.866 -6.696 -3.328) 8.418 4.395 ( -3.866 -6.696 3.328) 8.418 4.779 ( 0.224 0.388 -6.399) 6.415 4.779 ( 0.224 0.388 6.399) 6.415======================= Grid point 550 (71/81) =======================q-point: ( 0.20 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.844 ( 5.669 6.182 -0.511) 8.404 0.844 ( 5.669 6.182 0.511) 8.404 1.424 ( 4.712 15.179 -0.558) 15.903 1.424 ( 4.712 15.179 0.558) 15.903 1.994 ( 9.204 7.727 -1.896) 12.167 1.994 ( 9.204 7.727 1.896) 12.167 2.610 ( -7.528 11.804 -0.489) 14.009 2.610 ( -7.528 11.804 0.489) 14.009 3.009 ( 11.998 -7.422 -1.010) 14.144 3.009 ( 11.998 -7.422 1.010) 14.144 3.867 ( 3.343 5.928 -0.692) 6.841 3.867 ( 3.343 5.928 0.692) 6.841 4.082 ( -1.222 0.561 -0.559) 1.456 4.082 ( -1.222 0.561 0.559) 1.456 4.242 ( -6.813 -1.317 -3.060) 7.584 4.242 ( -6.813 -1.317 3.060) 7.584 4.818 ( 3.770 -1.700 -4.877) 6.395 4.818 ( 3.770 -1.700 4.877) 6.395======================= Grid point 552 (72/81) =======================q-point: ( 0.27 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.003 ( 6.388 5.247 -1.469) 8.396 1.003 ( 6.388 5.247 1.469) 8.396 1.616 ( 0.608 15.034 -0.336) 15.050 1.616 ( 0.608 15.034 0.336) 15.050 2.190 ( 7.749 2.830 -2.117) 8.517 2.190 ( 7.749 2.830 2.117) 8.517 2.584 ( -7.858 11.472 -0.581) 13.918 2.584 ( -7.858 11.472 0.581) 13.918 3.106 ( 7.966 -9.396 -1.507) 12.410 3.106 ( 7.966 -9.396 1.507) 12.410 3.928 ( 1.332 -1.027 -0.587) 1.782 3.928 ( 1.332 -1.027 0.587) 1.782 4.063 ( -2.608 4.635 -0.472) 5.339 4.063 ( -2.608 4.635 0.472) 5.339 4.196 ( -1.649 4.739 -0.960) 5.109 4.196 ( -1.649 4.739 0.960) 5.109 4.856 ( 4.008 -4.026 -3.056) 6.450 4.856 ( 4.008 -4.026 3.056) 6.450======================= Grid point 554 (73/81) =======================q-point: ( 0.33 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.150 ( 5.505 3.745 -1.489) 6.822 1.150 ( 5.505 3.745 1.489) 6.822 1.736 ( -2.754 13.507 -0.134) 13.786 1.736 ( -2.754 13.507 0.134) 13.786 2.297 ( 3.153 0.160 -1.580) 3.531 2.297 ( 3.153 0.160 1.580) 3.531 2.596 ( -3.676 11.273 -0.571) 11.871 2.596 ( -3.676 11.273 0.571) 11.871 3.086 ( 0.644 -8.319 -1.518) 8.481 3.086 ( 0.644 -8.319 1.518) 8.481 3.946 ( 1.902 0.466 -0.777) 2.107 3.946 ( 1.902 0.466 0.777) 2.107 4.076 ( -0.547 1.776 -0.425) 1.906 4.076 ( -0.547 1.776 0.425) 1.906 4.231 ( -0.601 5.201 -0.609) 5.271 4.231 ( -0.601 5.201 0.609) 5.271 4.875 ( 3.452 -4.774 -1.842) 6.172 4.875 ( 3.452 -4.774 1.842) 6.172======================= Grid point 556 (74/81) =======================q-point: ( 0.40 0.13 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( 2.309 1.369 -0.700) 2.774 1.244 ( 2.309 1.369 0.700) 2.774 1.789 ( -5.222 11.618 -0.098) 12.738 1.789 ( -5.222 11.618 0.098) 12.738 2.320 ( 0.308 -0.025 -0.693) 0.759 2.320 ( 0.308 -0.025 0.693) 0.759 2.655 ( -3.227 10.599 -0.644) 11.098 2.655 ( -3.227 10.599 0.644) 11.098 3.008 ( -0.006 -6.111 -0.685) 6.149 3.008 ( -0.006 -6.111 0.685) 6.149 3.990 ( 0.327 3.448 -0.498) 3.500 3.990 ( 0.327 3.448 0.498) 3.500 4.070 ( 1.087 -3.347 -0.694) 3.587 4.070 ( 1.087 -3.347 0.694) 3.587 4.262 ( -1.319 4.110 -0.561) 4.353 4.262 ( -1.319 4.110 0.561) 4.353 4.882 ( 2.929 -4.798 -1.064) 5.721 4.882 ( 2.929 -4.798 1.064) 5.721======================= Grid point 580 (75/81) =======================q-point: ( 0.20 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.973 ( 4.033 6.986 -1.141) 8.147 0.973 ( 4.033 6.986 1.141) 8.147 1.700 ( 7.297 12.639 -0.032) 14.594 1.700 ( 7.297 12.639 0.032) 14.594 2.125 ( 3.418 5.920 -2.076) 7.144 2.125 ( 3.418 5.920 2.076) 7.144 2.808 ( 2.574 4.459 -0.028) 5.149 2.808 ( 2.574 4.459 0.028) 5.149 2.894 ( -0.384 -0.665 -0.420) 0.875 2.894 ( -0.384 -0.665 0.420) 0.875 3.910 ( -0.281 -0.487 -0.244) 0.613 3.910 ( -0.281 -0.487 0.244) 0.613 4.090 ( 0.025 0.043 -0.235) 0.240 4.090 ( 0.025 0.043 0.235) 0.240 4.268 ( 1.910 3.307 -2.022) 4.321 4.268 ( 1.910 3.307 2.022) 4.321 4.787 ( -0.719 -1.245 -2.995) 3.322 4.787 ( -0.719 -1.245 2.995) 3.322======================= Grid point 582 (76/81) =======================q-point: ( 0.27 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( 4.545 5.479 -1.270) 7.231 1.108 ( 4.545 5.479 1.270) 7.231 1.894 ( 0.757 12.769 -0.356) 12.796 1.894 ( 0.757 12.769 0.356) 12.796 2.226 ( 4.459 0.994 -1.837) 4.924 2.226 ( 4.459 0.994 1.837) 4.924 2.772 ( -5.314 5.910 -0.319) 7.954 2.772 ( -5.314 5.910 0.319) 7.954 2.988 ( 5.016 -1.087 -1.164) 5.263 2.988 ( 5.016 -1.087 1.164) 5.263 3.898 ( 1.158 -1.797 -0.513) 2.198 3.898 ( 1.158 -1.797 0.513) 2.198 4.085 ( -0.230 -0.767 -0.329) 0.866 4.085 ( -0.230 -0.767 0.329) 0.866 4.329 ( -1.209 6.998 -1.347) 7.228 4.329 ( -1.209 6.998 1.347) 7.228 4.774 ( 2.183 -4.089 -1.676) 4.929 4.774 ( 2.183 -4.089 1.676) 4.929======================= Grid point 584 (77/81) =======================q-point: ( 0.33 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( 3.162 3.307 -0.828) 4.650 1.219 ( 3.162 3.307 0.828) 4.650 1.979 ( -3.646 10.703 -0.545) 11.320 1.979 ( -3.646 10.703 0.545) 11.320 2.285 ( 2.633 -1.327 -1.246) 3.201 2.285 ( 2.633 -1.327 1.246) 3.201 2.793 ( -0.494 8.060 -0.589) 8.097 2.793 ( -0.494 8.060 0.589) 8.097 2.998 ( -2.662 -0.091 -1.389) 3.004 2.998 ( -2.662 -0.091 1.389) 3.004 3.925 ( 4.265 -2.476 -0.729) 4.986 3.925 ( 4.265 -2.476 0.729) 4.986 4.064 ( -0.909 -1.728 -0.160) 1.959 4.064 ( -0.909 -1.728 0.160) 1.959 4.360 ( -2.955 6.949 -0.995) 7.616 4.360 ( -2.955 6.949 0.995) 7.616 4.777 ( 3.331 -5.139 -0.808) 6.177 4.777 ( 3.331 -5.139 0.808) 6.177======================= Grid point 586 (78/81) =======================q-point: ( 0.40 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( -0.408 0.707 -0.179) 0.836 1.264 ( -0.408 0.707 0.179) 0.836 1.997 ( -5.296 9.173 -0.516) 10.604 1.997 ( -5.296 9.173 0.516) 10.604 2.298 ( 1.173 -2.031 -0.734) 2.458 2.298 ( 1.173 -2.031 0.734) 2.458 2.861 ( -5.016 8.687 -0.089) 10.032 2.861 ( -5.016 8.687 0.089) 10.032 2.943 ( -0.223 0.386 -0.758) 0.880 2.943 ( -0.223 0.387 0.758) 0.880 3.963 ( 3.256 -5.640 -0.424) 6.527 3.963 ( 3.256 -5.640 0.424) 6.527 4.037 ( -0.077 0.134 -0.133) 0.204 4.037 ( -0.077 0.134 0.133) 0.204 4.369 ( -3.647 6.317 -0.825) 7.341 4.369 ( -3.647 6.317 0.825) 7.341 4.781 ( 3.151 -5.458 -0.364) 6.313 4.781 ( 3.151 -5.458 0.364) 6.313======================= Grid point 614 (79/81) =======================q-point: ( 0.27 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 184Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.208 ( 2.624 4.546 -0.788) 5.308 1.208 ( 2.624 4.546 0.788) 5.308 2.080 ( 3.369 5.835 -0.747) 6.779 2.080 ( 3.369 5.835 0.747) 6.779 2.239 ( 0.340 0.589 -1.297) 1.465 2.239 ( 0.340 0.589 1.297) 1.465 2.828 ( 1.673 2.897 -0.550) 3.390 2.828 ( 1.673 2.897 0.550) 3.390 3.040 ( 1.762 3.051 -1.005) 3.664 3.040 ( 1.762 3.051 1.005) 3.664 3.868 ( -0.558 -0.966 -0.541) 1.240 3.868 ( -0.558 -0.966 0.541) 1.240 4.060 ( -0.916 -1.586 -0.182) 1.841 4.060 ( -0.916 -1.586 0.182) 1.841 4.437 ( 2.298 3.980 -1.358) 4.792 4.437 ( 2.298 3.980 1.358) 4.792 4.709 ( -1.410 -2.442 -0.525) 2.868 4.709 ( -1.410 -2.442 0.525) 2.868======================= Grid point 616 (80/81) =======================q-point: ( 0.33 0.27 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 338Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( 0.951 2.043 -0.255) 2.268 1.273 ( 0.951 2.043 0.255) 2.268 2.133 ( -2.247 5.277 -0.620) 5.769 2.133 ( -2.247 5.277 0.620) 5.769 2.250 ( 1.657 -2.111 -0.613) 2.753 2.250 ( 1.657 -2.111 0.613) 2.753 2.918 ( 2.667 6.036 -1.153) 6.699 2.918 ( 2.667 6.036 1.153) 6.699 3.044 ( -4.081 2.191 -1.270) 4.803 3.044 ( -4.081 2.191 1.270) 4.803 3.864 ( 2.090 -3.129 -0.319) 3.776 3.864 ( 2.090 -3.129 0.319) 3.776 4.032 ( -0.390 -1.337 -0.063) 1.394 4.032 ( -0.390 -1.337 0.063) 1.394 4.485 ( -2.109 5.782 -1.029) 6.240 4.485 ( -2.109 5.782 1.029) 6.240 4.680 ( 2.094 -4.818 -0.174) 5.256 4.680 ( 2.094 -4.818 0.174) 5.256======================= Grid point 646 (81/81) =======================q-point: ( 0.33 0.33 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 Number of triplets: 73Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( -0.000 -0.000 0.000) 0.000 1.294 ( -0.000 -0.000 0.000) 0.000 2.204 ( -0.000 -0.000 -0.155) 0.155 2.204 ( -0.001 -0.002 0.155) 0.155 2.205 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.001 0.002 0.000) 0.002 3.021 ( -0.000 -0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.031 ( -0.000 -0.000 -2.974) 2.974 3.031 ( -0.000 -0.000 2.974) 2.974 3.830 ( -0.000 -0.000 0.000) 0.000 3.830 ( -0.000 -0.000 0.000) 0.000 4.018 ( -0.000 -0.000 0.000) 0.000 4.018 ( -0.000 -0.000 0.000) 0.000 4.585 ( -0.000 -0.000 0.000) 0.000 4.585 ( -0.000 -0.000 0.000) 0.000 4.589 ( 0.000 0.000 -1.492) 1.492 4.589 ( 0.000 0.000 1.492) 1.492=================== 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 3/16200 10.0 93.451 93.451 11.392 -0.000 0.000 -0.000 3/16200 20.0 59.398 59.398 5.797 0.000 0.000 -0.000 3/16200 30.0 35.498 35.498 3.580 0.000 0.000 -0.000 3/16200 40.0 22.936 22.936 2.504 0.000 0.000 -0.000 3/16200 50.0 16.409 16.409 1.910 0.000 0.000 -0.000 3/16200 60.0 12.670 12.670 1.544 0.000 0.000 -0.000 3/16200 70.0 10.310 10.310 1.298 0.000 0.000 -0.000 3/16200 80.0 8.701 8.701 1.122 0.000 0.000 -0.000 3/16200 90.0 7.536 7.536 0.988 0.000 0.000 -0.000 3/16200 100.0 6.655 6.655 0.884 0.000 0.000 -0.000 3/16200 110.0 5.964 5.964 0.800 0.000 0.000 -0.000 3/16200 120.0 5.407 5.407 0.731 0.000 0.000 -0.000 3/16200 130.0 4.948 4.948 0.673 0.000 0.000 -0.000 3/16200 140.0 4.563 4.563 0.624 0.000 0.000 -0.000 3/16200 150.0 4.235 4.235 0.582 0.000 0.000 -0.000 3/16200 160.0 3.953 3.953 0.545 0.000 0.000 -0.000 3/16200 170.0 3.706 3.706 0.512 -0.000 0.000 -0.000 3/16200 180.0 3.489 3.489 0.483 -0.000 0.000 -0.000 3/16200 190.0 3.297 3.297 0.458 -0.000 0.000 -0.000 3/16200 200.0 3.125 3.125 0.435 -0.000 0.000 -0.000 3/16200 210.0 2.971 2.971 0.414 -0.000 0.000 -0.000 3/16200 220.0 2.831 2.831 0.395 -0.000 0.000 -0.000 3/16200 230.0 2.704 2.704 0.377 -0.000 0.000 -0.000 3/16200 240.0 2.588 2.588 0.362 -0.000 0.000 -0.000 3/16200 250.0 2.482 2.482 0.347 -0.000 0.000 -0.000 3/16200 260.0 2.384 2.384 0.334 -0.000 0.000 -0.000 3/16200 270.0 2.294 2.294 0.321 -0.000 0.000 -0.000 3/16200 280.0 2.210 2.210 0.310 -0.000 0.000 -0.000 3/16200 290.0 2.132 2.132 0.299 -0.000 0.000 -0.000 3/16200 300.0 2.060 2.060 0.289 -0.000 0.000 -0.000 3/16200 310.0 1.992 1.992 0.280 -0.000 0.000 -0.000 3/16200 320.0 1.929 1.929 0.271 -0.000 0.000 -0.000 3/16200 330.0 1.870 1.870 0.263 -0.000 0.000 -0.000 3/16200 340.0 1.814 1.814 0.255 -0.000 0.000 -0.000 3/16200 350.0 1.762 1.762 0.248 -0.000 0.000 -0.000 3/16200 360.0 1.712 1.712 0.241 -0.000 0.000 -0.000 3/16200 370.0 1.665 1.665 0.234 -0.000 0.000 -0.000 3/16200 380.0 1.621 1.621 0.228 -0.000 0.000 -0.000 3/16200 390.0 1.579 1.579 0.222 -0.000 0.000 -0.000 3/16200 400.0 1.539 1.539 0.217 -0.000 0.000 -0.000 3/16200 410.0 1.501 1.501 0.211 -0.000 0.000 -0.000 3/16200 420.0 1.465 1.465 0.206 -0.000 0.000 -0.000 3/16200 430.0 1.431 1.431 0.202 -0.000 0.000 -0.000 3/16200 440.0 1.398 1.398 0.197 -0.000 0.000 -0.000 3/16200 450.0 1.367 1.367 0.193 -0.000 0.000 -0.000 3/16200 460.0 1.337 1.337 0.188 -0.000 0.000 -0.000 3/16200 470.0 1.308 1.308 0.184 -0.000 0.000 -0.000 3/16200 480.0 1.281 1.281 0.181 -0.000 0.000 -0.000 3/16200 490.0 1.255 1.255 0.177 -0.000 0.000 -0.000 3/16200 500.0 1.229 1.229 0.173 -0.000 0.000 -0.000 3/16200 510.0 1.205 1.205 0.170 -0.000 0.000 -0.000 3/16200 520.0 1.182 1.182 0.167 -0.000 0.000 -0.000 3/16200 530.0 1.159 1.159 0.163 -0.000 0.000 -0.000 3/16200 540.0 1.138 1.138 0.160 -0.000 0.000 -0.000 3/16200 550.0 1.117 1.117 0.158 -0.000 0.000 -0.000 3/16200 560.0 1.097 1.097 0.155 -0.000 0.000 -0.000 3/16200 570.0 1.078 1.078 0.152 -0.000 0.000 -0.000 3/16200 580.0 1.059 1.059 0.149 -0.000 0.000 -0.000 3/16200 590.0 1.041 1.041 0.147 -0.000 0.000 -0.000 3/16200 600.0 1.024 1.024 0.144 -0.000 0.000 -0.000 3/16200 610.0 1.007 1.007 0.142 -0.000 0.000 -0.000 3/16200 620.0 0.991 0.991 0.140 -0.000 0.000 -0.000 3/16200 630.0 0.975 0.975 0.138 -0.000 0.000 -0.000 3/16200 640.0 0.960 0.960 0.135 -0.000 0.000 -0.000 3/16200 650.0 0.945 0.945 0.133 -0.000 0.000 -0.000 3/16200 660.0 0.930 0.930 0.131 -0.000 0.000 -0.000 3/16200 670.0 0.916 0.916 0.129 -0.000 0.000 -0.000 3/16200 680.0 0.903 0.903 0.127 -0.000 0.000 -0.000 3/16200 690.0 0.890 0.890 0.126 -0.000 0.000 -0.000 3/16200 700.0 0.877 0.877 0.124 -0.000 0.000 -0.000 3/16200 710.0 0.865 0.865 0.122 -0.000 0.000 -0.000 3/16200 720.0 0.853 0.853 0.120 -0.000 0.000 -0.000 3/16200 730.0 0.841 0.841 0.119 -0.000 0.000 -0.000 3/16200 740.0 0.830 0.830 0.117 -0.000 0.000 -0.000 3/16200 750.0 0.818 0.818 0.116 -0.000 0.000 -0.000 3/16200 760.0 0.808 0.808 0.114 -0.000 0.000 -0.000 3/16200 770.0 0.797 0.797 0.113 -0.000 0.000 -0.000 3/16200 780.0 0.787 0.787 0.111 -0.000 0.000 -0.000 3/16200 790.0 0.777 0.777 0.110 -0.000 0.000 -0.000 3/16200 800.0 0.767 0.767 0.108 -0.000 0.000 -0.000 3/16200 810.0 0.758 0.758 0.107 -0.000 0.000 -0.000 3/16200 820.0 0.748 0.748 0.106 -0.000 0.000 -0.000 3/16200 830.0 0.739 0.739 0.104 -0.000 0.000 -0.000 3/16200 840.0 0.731 0.731 0.103 -0.000 0.000 -0.000 3/16200 850.0 0.722 0.722 0.102 -0.000 0.000 -0.000 3/16200 860.0 0.714 0.714 0.101 -0.000 0.000 -0.000 3/16200 870.0 0.705 0.705 0.100 -0.000 0.000 -0.000 3/16200 880.0 0.697 0.697 0.098 -0.000 0.000 -0.000 3/16200 890.0 0.690 0.690 0.097 -0.000 0.000 -0.000 3/16200 900.0 0.682 0.682 0.096 -0.000 0.000 -0.000 3/16200 910.0 0.674 0.674 0.095 -0.000 0.000 -0.000 3/16200 920.0 0.667 0.667 0.094 -0.000 0.000 -0.000 3/16200 930.0 0.660 0.660 0.093 -0.000 0.000 -0.000 3/16200 940.0 0.653 0.653 0.092 -0.000 0.000 -0.000 3/16200 950.0 0.646 0.646 0.091 -0.000 0.000 -0.000 3/16200 960.0 0.639 0.639 0.090 -0.000 0.000 -0.000 3/16200 970.0 0.633 0.633 0.089 -0.000 0.000 -0.000 3/16200 980.0 0.626 0.626 0.088 -0.000 0.000 -0.000 3/16200 990.0 0.620 0.620 0.088 -0.000 0.000 -0.000 3/16200 1000.0 0.614 0.614 0.087 -0.000 0.000 -0.000 3/16200Thermal conductivity related properties were written into "kappa-m15154.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:39:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|