# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/49aa75ee-82ca-4c16-ab9d-8853d3442cfc/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 BiOF / P4/nmm (129) / materials id 753594](https://mdr.nims.go.jp/datasets/3b8ff60f-7088-42e4-a238-5f75d99c77a2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 23:08:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a 3.965450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.965450540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730246450000000Atomic positions (fractional): *1 Bi 0.50000000000000 0.00000000000000 0.28267693362920 208.980 2 Bi 0.00000000000000 0.50000000000000 0.71732306637080 208.980 *3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *5 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 6 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.965450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.965450540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730246450000000Atomic positions (fractional): *1 Bi 0.50000000000000 0.00000000000000 0.28267693362920 208.980 > 1 2 Bi 0.00000000000000 0.50000000000000 0.71732306637080 208.980 > 2 *3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 4 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 4 *5 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 11.896351620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.896351620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.460492900000000Atomic positions (fractional): *1 Bi 0.16666666666667 0.00000000000000 0.14133846681460 208.980 > 1 2 Bi 0.50000000000000 0.00000000000000 0.14133846681460 208.980 > 1 3 Bi 0.83333333333333 0.00000000000000 0.14133846681460 208.980 > 1 4 Bi 0.16666666666667 0.33333333333333 0.14133846681460 208.980 > 1 5 Bi 0.50000000000000 0.33333333333333 0.14133846681460 208.980 > 1 6 Bi 0.83333333333333 0.33333333333333 0.14133846681460 208.980 > 1 7 Bi 0.16666666666667 0.66666666666667 0.14133846681460 208.980 > 1 8 Bi 0.50000000000000 0.66666666666667 0.14133846681460 208.980 > 1 9 Bi 0.83333333333333 0.66666666666667 0.14133846681460 208.980 > 1 10 Bi 0.16666666666667 0.00000000000000 0.64133846681460 208.980 > 1 11 Bi 0.50000000000000 0.00000000000000 0.64133846681460 208.980 > 1 12 Bi 0.83333333333333 0.00000000000000 0.64133846681460 208.980 > 1 13 Bi 0.16666666666667 0.33333333333333 0.64133846681460 208.980 > 1 14 Bi 0.50000000000000 0.33333333333333 0.64133846681460 208.980 > 1 15 Bi 0.83333333333333 0.33333333333333 0.64133846681460 208.980 > 1 16 Bi 0.16666666666667 0.66666666666667 0.64133846681460 208.980 > 1 17 Bi 0.50000000000000 0.66666666666667 0.64133846681460 208.980 > 1 18 Bi 0.83333333333333 0.66666666666667 0.64133846681460 208.980 > 1 19 Bi 0.00000000000000 0.16666666666667 0.35866153318540 208.980 > 2 20 Bi 0.33333333333333 0.16666666666667 0.35866153318540 208.980 > 2 21 Bi 0.66666666666667 0.16666666666667 0.35866153318540 208.980 > 2 22 Bi 0.00000000000000 0.50000000000000 0.35866153318540 208.980 > 2 23 Bi 0.33333333333333 0.50000000000000 0.35866153318540 208.980 > 2 24 Bi 0.66666666666667 0.50000000000000 0.35866153318540 208.980 > 2 25 Bi 0.00000000000000 0.83333333333333 0.35866153318540 208.980 > 2 26 Bi 0.33333333333333 0.83333333333333 0.35866153318540 208.980 > 2 27 Bi 0.66666666666667 0.83333333333333 0.35866153318540 208.980 > 2 28 Bi 0.00000000000000 0.16666666666667 0.85866153318540 208.980 > 2 29 Bi 0.33333333333333 0.16666666666667 0.85866153318540 208.980 > 2 30 Bi 0.66666666666667 0.16666666666667 0.85866153318540 208.980 > 2 31 Bi 0.00000000000000 0.50000000000000 0.85866153318540 208.980 > 2 32 Bi 0.33333333333333 0.50000000000000 0.85866153318540 208.980 > 2 33 Bi 0.66666666666667 0.50000000000000 0.85866153318540 208.980 > 2 34 Bi 0.00000000000000 0.83333333333333 0.85866153318540 208.980 > 2 35 Bi 0.33333333333333 0.83333333333333 0.85866153318540 208.980 > 2 36 Bi 0.66666666666667 0.83333333333333 0.85866153318540 208.980 > 2 *37 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 3 55 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 4 56 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 4 57 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 4 58 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 4 59 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 4 60 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 4 62 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 4 63 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 4 64 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 4 65 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 4 66 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 4 67 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 4 68 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 4 69 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 4 70 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 4 71 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 4 72 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 4 *73 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 5 74 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 5 75 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 5 76 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 5 77 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 5 78 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 5 79 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 5 80 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 5 81 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 5 82 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 5 83 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 5 84 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 5 85 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 5 86 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 5 87 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 5 88 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 5 89 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 5 90 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 5 91 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 6 92 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 6 93 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 6 94 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 6 95 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 6 96 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 6 97 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 6 98 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 6 99 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 6 100 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 6 101 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 6 102 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 6 103 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 6 104 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 6 105 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 6 106 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 6 107 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 6 108 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.1691216 0.0000000 0.0000000 0.0000000 5.1691216 0.0000000 0.0000000 0.0000000 4.5525170-------------------------- Born effective charges -------------------------- 1 Bi 4.7366776 0.0000000 0.0000000 0.0000000 4.7366776 0.0000000 0.0000000 0.0000000 4.1868830 2 Bi 4.7366776 0.0000000 0.0000000 0.0000000 4.7366776 0.0000000 0.0000000 0.0000000 4.1868830 3 O -3.1037908 0.0000000 0.0000000 0.0000000 -3.1037908 0.0000000 0.0000000 0.0000000 -1.8923631 4 O -3.1037908 0.0000000 0.0000000 0.0000000 -3.1037908 0.0000000 0.0000000 0.0000000 -1.8923631 5 F -1.6328868 0.0000000 0.0000000 0.0000000 -1.6328868 0.0000000 0.0000000 0.0000000 -2.2945200 6 F -1.6328868 0.0000000 0.0000000 0.0000000 -1.6328868 0.0000000 0.0000000 0.0000000 -2.2945200----------------------------------------------------------------------------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: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 252Number of blocks in projector: 258Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 60Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (252, 246), data: False|-- (24, 24), data: True|-- (60, 57), data: True|-- (72, 72), data: True|-- (96, 93), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.136Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.142--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 252Number of blocks in projector: 258Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 72Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 60Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 24Use standard eigh solver.Tree of FC basis block matrices:- (252, 246), data: False|-- (24, 24), data: True|-- (60, 57), data: True|-- (72, 72), data: True|-- (96, 93), 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 23:08:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:08:08]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.965450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.965450540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730246450000000Atomic positions (fractional): 1 Bi 0.50000000000000 0.00000000000000 0.28267693362920 208.980 2 Bi 0.00000000000000 0.50000000000000 0.71732306637080 208.980 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 5 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 6 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998-------------------------------- supercell ---------------------------------Lattice vectors: a 11.896351620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.896351620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.460492900000000Atomic positions (fractional): 1 Bi 0.16666666666667 0.00000000000000 0.14133846681460 208.980 > 1 2 Bi 0.50000000000000 0.00000000000000 0.14133846681460 208.980 > 1 3 Bi 0.83333333333333 0.00000000000000 0.14133846681460 208.980 > 1 4 Bi 0.16666666666667 0.33333333333333 0.14133846681460 208.980 > 1 5 Bi 0.50000000000000 0.33333333333333 0.14133846681460 208.980 > 1 6 Bi 0.83333333333333 0.33333333333333 0.14133846681460 208.980 > 1 7 Bi 0.16666666666667 0.66666666666667 0.14133846681460 208.980 > 1 8 Bi 0.50000000000000 0.66666666666667 0.14133846681460 208.980 > 1 9 Bi 0.83333333333333 0.66666666666667 0.14133846681460 208.980 > 1 10 Bi 0.16666666666667 0.00000000000000 0.64133846681460 208.980 > 1 11 Bi 0.50000000000000 0.00000000000000 0.64133846681460 208.980 > 1 12 Bi 0.83333333333333 0.00000000000000 0.64133846681460 208.980 > 1 13 Bi 0.16666666666667 0.33333333333333 0.64133846681460 208.980 > 1 14 Bi 0.50000000000000 0.33333333333333 0.64133846681460 208.980 > 1 15 Bi 0.83333333333333 0.33333333333333 0.64133846681460 208.980 > 1 16 Bi 0.16666666666667 0.66666666666667 0.64133846681460 208.980 > 1 17 Bi 0.50000000000000 0.66666666666667 0.64133846681460 208.980 > 1 18 Bi 0.83333333333333 0.66666666666667 0.64133846681460 208.980 > 1 19 Bi 0.00000000000000 0.16666666666667 0.35866153318540 208.980 > 19 20 Bi 0.33333333333333 0.16666666666667 0.35866153318540 208.980 > 19 21 Bi 0.66666666666667 0.16666666666667 0.35866153318540 208.980 > 19 22 Bi 0.00000000000000 0.50000000000000 0.35866153318540 208.980 > 19 23 Bi 0.33333333333333 0.50000000000000 0.35866153318540 208.980 > 19 24 Bi 0.66666666666667 0.50000000000000 0.35866153318540 208.980 > 19 25 Bi 0.00000000000000 0.83333333333333 0.35866153318540 208.980 > 19 26 Bi 0.33333333333333 0.83333333333333 0.35866153318540 208.980 > 19 27 Bi 0.66666666666667 0.83333333333333 0.35866153318540 208.980 > 19 28 Bi 0.00000000000000 0.16666666666667 0.85866153318540 208.980 > 19 29 Bi 0.33333333333333 0.16666666666667 0.85866153318540 208.980 > 19 30 Bi 0.66666666666667 0.16666666666667 0.85866153318540 208.980 > 19 31 Bi 0.00000000000000 0.50000000000000 0.85866153318540 208.980 > 19 32 Bi 0.33333333333333 0.50000000000000 0.85866153318540 208.980 > 19 33 Bi 0.66666666666667 0.50000000000000 0.85866153318540 208.980 > 19 34 Bi 0.00000000000000 0.83333333333333 0.85866153318540 208.980 > 19 35 Bi 0.33333333333333 0.83333333333333 0.85866153318540 208.980 > 19 36 Bi 0.66666666666667 0.83333333333333 0.85866153318540 208.980 > 19 37 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 37 55 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 55 65 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 55 66 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 55 67 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 55 68 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 55 69 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 55 70 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 55 71 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 55 72 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 55 73 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 73 74 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 73 75 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 73 76 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 73 77 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 73 78 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 73 79 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 73 80 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 73 81 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 73 82 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 73 83 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 73 84 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 73 85 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 73 86 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 73 87 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 73 88 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 73 89 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 73 90 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 73 91 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 91 92 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 91 93 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 91 94 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 91 95 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 91 96 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 91 97 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 91 98 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 91 99 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 91 100 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 91 101 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 91 102 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 91 103 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 91 104 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 91 105 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 91 106 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 91 107 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 91 108 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.1691216 0.0000000 0.0000000 0.0000000 5.1691216 0.0000000 0.0000000 0.0000000 4.5525170-------------------------- Born effective charges -------------------------- 1 Bi 4.7366776 0.0000000 0.0000000 0.0000000 4.7366776 0.0000000 0.0000000 0.0000000 4.1868830 2 Bi 4.7366776 0.0000000 0.0000000 0.0000000 4.7366776 0.0000000 0.0000000 0.0000000 4.1868830 3 O -3.1037908 0.0000000 0.0000000 0.0000000 -3.1037908 0.0000000 0.0000000 0.0000000 -1.8923631 4 O -3.1037908 0.0000000 0.0000000 0.0000000 -3.1037908 0.0000000 0.0000000 0.0000000 -1.8923631 5 F -1.6328868 0.0000000 0.0000000 0.0000000 -1.6328868 0.0000000 0.0000000 0.0000000 -2.2945200 6 F -1.6328868 0.0000000 0.0000000 0.0000000 -1.6328868 0.0000000 0.0000000 0.0000000 -2.2945200----------------------------------------------------------------------------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[ 37, 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[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:08:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:08:13]-------------------------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): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P4/nmm (129)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.965450540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.965450540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.730246450000000Atomic positions (fractional): 1 Bi 0.50000000000000 0.00000000000000 0.28267693362920 208.980 2 Bi 0.00000000000000 0.50000000000000 0.71732306637080 208.980 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 4 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 5 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 6 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998-------------------------------- supercell ---------------------------------Lattice vectors: a 11.896351620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.896351620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.460492900000000Atomic positions (fractional): 1 Bi 0.16666666666667 0.00000000000000 0.14133846681460 208.980 > 1 2 Bi 0.50000000000000 0.00000000000000 0.14133846681460 208.980 > 1 3 Bi 0.83333333333333 0.00000000000000 0.14133846681460 208.980 > 1 4 Bi 0.16666666666667 0.33333333333333 0.14133846681460 208.980 > 1 5 Bi 0.50000000000000 0.33333333333333 0.14133846681460 208.980 > 1 6 Bi 0.83333333333333 0.33333333333333 0.14133846681460 208.980 > 1 7 Bi 0.16666666666667 0.66666666666667 0.14133846681460 208.980 > 1 8 Bi 0.50000000000000 0.66666666666667 0.14133846681460 208.980 > 1 9 Bi 0.83333333333333 0.66666666666667 0.14133846681460 208.980 > 1 10 Bi 0.16666666666667 0.00000000000000 0.64133846681460 208.980 > 1 11 Bi 0.50000000000000 0.00000000000000 0.64133846681460 208.980 > 1 12 Bi 0.83333333333333 0.00000000000000 0.64133846681460 208.980 > 1 13 Bi 0.16666666666667 0.33333333333333 0.64133846681460 208.980 > 1 14 Bi 0.50000000000000 0.33333333333333 0.64133846681460 208.980 > 1 15 Bi 0.83333333333333 0.33333333333333 0.64133846681460 208.980 > 1 16 Bi 0.16666666666667 0.66666666666667 0.64133846681460 208.980 > 1 17 Bi 0.50000000000000 0.66666666666667 0.64133846681460 208.980 > 1 18 Bi 0.83333333333333 0.66666666666667 0.64133846681460 208.980 > 1 19 Bi 0.00000000000000 0.16666666666667 0.35866153318540 208.980 > 19 20 Bi 0.33333333333333 0.16666666666667 0.35866153318540 208.980 > 19 21 Bi 0.66666666666667 0.16666666666667 0.35866153318540 208.980 > 19 22 Bi 0.00000000000000 0.50000000000000 0.35866153318540 208.980 > 19 23 Bi 0.33333333333333 0.50000000000000 0.35866153318540 208.980 > 19 24 Bi 0.66666666666667 0.50000000000000 0.35866153318540 208.980 > 19 25 Bi 0.00000000000000 0.83333333333333 0.35866153318540 208.980 > 19 26 Bi 0.33333333333333 0.83333333333333 0.35866153318540 208.980 > 19 27 Bi 0.66666666666667 0.83333333333333 0.35866153318540 208.980 > 19 28 Bi 0.00000000000000 0.16666666666667 0.85866153318540 208.980 > 19 29 Bi 0.33333333333333 0.16666666666667 0.85866153318540 208.980 > 19 30 Bi 0.66666666666667 0.16666666666667 0.85866153318540 208.980 > 19 31 Bi 0.00000000000000 0.50000000000000 0.85866153318540 208.980 > 19 32 Bi 0.33333333333333 0.50000000000000 0.85866153318540 208.980 > 19 33 Bi 0.66666666666667 0.50000000000000 0.85866153318540 208.980 > 19 34 Bi 0.00000000000000 0.83333333333333 0.85866153318540 208.980 > 19 35 Bi 0.33333333333333 0.83333333333333 0.85866153318540 208.980 > 19 36 Bi 0.66666666666667 0.83333333333333 0.85866153318540 208.980 > 19 37 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 37 55 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 55 65 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 55 66 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 55 67 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 55 68 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 55 69 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 55 70 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 55 71 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 55 72 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 55 73 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 73 74 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 73 75 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 73 76 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 73 77 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 73 78 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 73 79 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 73 80 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 73 81 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 73 82 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 73 83 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 73 84 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 73 85 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 73 86 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 73 87 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 73 88 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 73 89 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 73 90 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 73 91 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 91 92 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 91 93 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 91 94 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 91 95 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 91 96 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 91 97 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 91 98 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 91 99 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 91 100 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 91 101 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 91 102 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 91 103 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 91 104 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 91 105 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 91 106 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 91 107 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 91 108 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.1691216 0.0000000 0.0000000 0.0000000 5.1691216 0.0000000 0.0000000 0.0000000 4.5525170-------------------------- Born effective charges -------------------------- 1 Bi 4.7366776 0.0000000 0.0000000 0.0000000 4.7366776 0.0000000 0.0000000 0.0000000 4.1868830 2 Bi 4.7366776 0.0000000 0.0000000 0.0000000 4.7366776 0.0000000 0.0000000 0.0000000 4.1868830 3 O -3.1037908 0.0000000 0.0000000 0.0000000 -3.1037908 0.0000000 0.0000000 0.0000000 -1.8923631 4 O -3.1037908 0.0000000 0.0000000 0.0000000 -3.1037908 0.0000000 0.0000000 0.0000000 -1.8923631 5 F -1.6328868 0.0000000 0.0000000 0.0000000 -1.6328868 0.0000000 0.0000000 0.0000000 -2.2945200 6 F -1.6328868 0.0000000 0.0000000 0.0000000 -1.6328868 0.0000000 0.0000000 0.0000000 -2.2945200----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (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 ... [ 13 13 9 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.93, Number of G-points: 319, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/140) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.262 ( -0.000 0.000 0.000) 0.000 2.262 ( -0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 -0.000) 0.000 3.670 ( -0.000 -0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.574 ( -0.000 0.000 0.000) 0.000 5.284 ( -0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 -0.000) 0.000 7.708 ( 0.000 -0.000 0.000) 0.000 7.708 ( -0.000 0.000 0.000) 0.000 11.664 ( -0.000 0.000 0.000) 0.000 12.058 ( 0.000 0.000 0.000) 0.000 12.058 ( -0.000 0.000 0.000) 0.000 14.178 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/140) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.351 ( 19.407 0.000 0.000) 19.407 0.530 ( 25.998 0.000 0.000) 25.998 0.832 ( 42.595 0.000 0.000) 42.595 2.256 ( -0.636 0.000 0.000) 0.636 2.434 ( 16.593 0.000 0.000) 16.593 3.738 ( 7.002 0.000 0.000) 7.002 4.477 ( 4.445 0.000 0.000) 4.445 4.523 ( -5.070 0.000 0.000) 5.070 5.147 ( -11.176 0.000 0.000) 11.176 5.408 ( -1.728 0.000 0.000) 1.728 6.497 ( -2.500 0.000 0.000) 2.500 6.589 ( 6.443 0.000 0.000) 6.443 7.848 ( 14.190 0.000 0.000) 14.190 11.625 ( -3.998 0.000 0.000) 3.998 12.010 ( -4.930 0.000 0.000) 4.930 12.028 ( -3.086 0.000 0.000) 3.086 14.124 ( -5.295 0.000 0.000) 5.295 14.286 ( -3.456 0.000 0.000) 3.456======================= Grid point 2 (3/140) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( 21.815 0.000 0.000) 21.815 0.990 ( 21.137 0.000 0.000) 21.137 1.643 ( 40.673 0.000 0.000) 40.673 2.237 ( -1.266 0.000 0.000) 1.266 2.844 ( 24.203 0.000 0.000) 24.203 3.936 ( 13.087 0.000 0.000) 13.087 4.393 ( -7.787 0.000 0.000) 7.787 4.557 ( 1.161 0.000 0.000) 1.161 4.927 ( -8.947 0.000 0.000) 8.947 5.313 ( -7.564 0.000 0.000) 7.564 6.424 ( -4.991 0.000 0.000) 4.991 6.737 ( 7.784 0.000 0.000) 7.784 8.236 ( 25.057 0.000 0.000) 25.057 11.511 ( -7.582 0.000 0.000) 7.582 11.865 ( -10.047 0.000 0.000) 10.047 11.938 ( -6.104 0.000 0.000) 6.104 13.991 ( -7.788 0.000 0.000) 7.788 14.192 ( -6.094 0.000 0.000) 6.094======================= Grid point 3 (4/140) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( 22.960 0.000 0.000) 22.960 1.346 ( 15.681 0.000 0.000) 15.681 2.206 ( -1.909 0.000 0.000) 1.909 2.389 ( 35.513 0.000 0.000) 35.513 3.322 ( 23.931 0.000 0.000) 23.931 4.234 ( 17.301 0.000 0.000) 17.301 4.246 ( -6.718 0.000 0.000) 6.718 4.434 ( -11.559 0.000 0.000) 11.559 4.836 ( -6.006 0.000 0.000) 6.006 5.195 ( -0.457 0.000 0.000) 0.457 6.303 ( -7.496 0.000 0.000) 7.496 6.849 ( 2.755 0.000 0.000) 2.755 8.787 ( 30.836 0.000 0.000) 30.836 11.337 ( -10.129 0.000 0.000) 10.129 11.624 ( -14.478 0.000 0.000) 14.478 11.791 ( -9.106 0.000 0.000) 9.106 13.847 ( -6.588 0.000 0.000) 6.588 14.060 ( -7.231 0.000 0.000) 7.231======================= Grid point 4 (5/140) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( 11.228 0.000 0.000) 11.228 1.643 ( 23.883 0.000 0.000) 23.883 2.163 ( -2.614 0.000 0.000) 2.614 2.978 ( 23.585 0.000 0.000) 23.585 3.730 ( 16.736 0.000 0.000) 16.736 4.163 ( -0.844 0.000 0.000) 0.844 4.220 ( -8.878 0.000 0.000) 8.878 4.592 ( 19.192 0.000 0.000) 19.192 4.600 ( -15.286 0.000 0.000) 15.286 5.331 ( 11.864 0.000 0.000) 11.864 6.133 ( -10.059 0.000 0.000) 10.059 6.820 ( -5.920 0.000 0.000) 5.920 9.401 ( 31.737 0.000 0.000) 31.737 11.131 ( -10.696 0.000 0.000) 10.696 11.323 ( -15.900 0.000 0.000) 15.900 11.584 ( -12.299 0.000 0.000) 12.299 13.748 ( -3.546 0.000 0.000) 3.546 13.923 ( -6.638 0.000 0.000) 6.638======================= Grid point 5 (6/140) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( 8.103 0.000 0.000) 8.103 2.104 ( -3.453 0.000 0.000) 3.453 2.114 ( 24.591 0.000 0.000) 24.591 3.221 ( -0.194 0.000 0.000) 0.194 3.928 ( 4.691 0.000 0.000) 4.691 4.120 ( -2.235 0.000 0.000) 2.235 4.240 ( 7.315 0.000 0.000) 7.315 4.352 ( -7.563 0.000 0.000) 7.563 4.965 ( 19.059 0.000 0.000) 19.059 5.603 ( 15.785 0.000 0.000) 15.785 5.913 ( -12.688 0.000 0.000) 12.688 6.623 ( -14.049 0.000 0.000) 14.049 9.996 ( 29.199 0.000 0.000) 29.199 10.942 ( -8.252 0.000 0.000) 8.252 11.039 ( -12.563 0.000 0.000) 12.563 11.311 ( -15.964 0.000 0.000) 15.964 13.706 ( -0.953 0.000 0.000) 0.953 13.811 ( -4.794 0.000 0.000) 4.794======================= Grid point 6 (7/140) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.926 ( 5.993 0.000 0.000) 5.993 2.027 ( -4.528 0.000 0.000) 4.528 2.588 ( 23.868 0.000 0.000) 23.868 3.012 ( -18.523 0.000 0.000) 18.523 3.992 ( 2.977 0.000 0.000) 2.977 4.058 ( -3.878 0.000 0.000) 3.878 4.338 ( 2.747 0.000 0.000) 2.747 4.349 ( 2.641 0.000 0.000) 2.641 5.322 ( 17.549 0.000 0.000) 17.549 5.641 ( -15.275 0.000 0.000) 15.275 5.937 ( 18.399 0.000 0.000) 18.399 6.300 ( -18.437 0.000 0.000) 18.437 10.523 ( 24.919 0.000 0.000) 24.919 10.833 ( -2.459 0.000 0.000) 2.459 10.860 ( -5.436 0.000 0.000) 5.436 10.961 ( -20.247 0.000 0.000) 20.247 13.705 ( 0.839 0.000 0.000) 0.839 13.739 ( -2.648 0.000 0.000) 2.648======================= Grid point 14 (8/140) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( 12.500 12.500 0.000) 17.677 0.518 ( 12.064 12.064 0.000) 17.060 1.280 ( 32.099 32.099 0.000) 45.394 2.315 ( 2.493 2.493 0.000) 3.525 2.536 ( 13.122 13.122 0.000) 18.558 3.627 ( -1.312 -1.312 0.000) 1.856 4.478 ( -4.470 -4.470 0.000) 6.321 4.550 ( 5.639 5.639 0.000) 7.975 5.104 ( -6.611 -6.611 0.000) 9.350 5.584 ( 6.450 6.450 0.000) 9.122 6.455 ( -3.514 -3.514 0.000) 4.970 6.665 ( 6.645 6.645 0.000) 9.397 7.656 ( -2.325 -2.325 0.000) 3.288 11.592 ( -4.481 -4.481 0.000) 6.338 11.897 ( -8.267 -8.267 0.000) 11.692 12.054 ( -0.704 -0.704 0.000) 0.996 14.079 ( -4.385 -4.385 0.000) 6.201 14.356 ( 1.757 1.757 0.000) 2.485======================= Grid point 15 (9/140) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.795 ( 18.998 4.985 0.000) 19.641 0.885 ( 21.420 -4.108 0.000) 21.810 1.935 ( 34.396 24.274 0.000) 42.098 2.322 ( -0.889 6.872 0.000) 6.929 2.913 ( 23.350 7.890 0.000) 24.647 3.728 ( 9.895 -12.275 0.000) 15.767 4.364 ( -6.700 -2.781 0.000) 7.254 4.655 ( 2.675 7.081 0.000) 7.570 4.941 ( -7.007 -3.092 0.000) 7.659 5.536 ( -8.801 20.321 0.000) 22.145 6.366 ( -5.745 -5.297 0.000) 7.814 6.810 ( 7.319 6.420 0.000) 9.736 7.893 ( 23.126 -26.658 0.000) 35.291 11.453 ( -9.319 -6.597 0.000) 11.418 11.700 ( -11.891 -12.429 0.000) 17.201 11.987 ( -6.347 0.428 0.000) 6.362 13.973 ( -6.004 -1.707 0.000) 6.242 14.321 ( -4.492 9.518 0.000) 10.524======================= Grid point 16 (10/140) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( 21.230 0.869 0.000) 21.248 1.274 ( 18.020 -4.643 0.000) 18.608 2.296 ( -1.716 7.645 0.000) 7.835 2.581 ( 31.296 17.466 0.000) 35.840 3.379 ( 23.512 6.230 0.000) 24.323 3.950 ( 11.508 -16.795 0.000) 20.359 4.241 ( -5.375 -0.349 0.000) 5.386 4.549 ( -10.182 3.518 0.000) 10.773 4.941 ( 2.642 4.680 0.000) 5.374 5.350 ( -6.948 17.845 0.000) 19.150 6.231 ( -8.255 -6.865 0.000) 10.736 6.912 ( 2.302 5.641 0.000) 6.093 8.438 ( 31.152 -31.683 0.000) 44.433 11.248 ( -11.391 -9.336 0.000) 14.728 11.443 ( -14.396 -15.474 0.000) 21.135 11.805 ( -12.345 -1.682 0.000) 12.459 13.869 ( -4.233 2.315 0.000) 4.825 14.208 ( -6.675 12.716 0.000) 14.361======================= Grid point 17 (11/140) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 13.072 -1.844 0.000) 13.201 1.606 ( 21.377 -2.276 0.000) 21.498 2.264 ( -1.155 8.337 0.000) 8.417 3.099 ( 20.288 11.299 0.000) 23.222 3.781 ( 16.515 5.473 0.000) 17.398 4.106 ( 3.174 -10.804 0.000) 11.261 4.184 ( 0.422 2.262 0.000) 2.301 4.399 ( -4.345 -5.138 0.000) 6.729 4.902 ( -3.164 14.855 0.000) 15.189 5.390 ( 9.801 6.431 0.000) 11.723 6.045 ( -10.855 -8.376 0.000) 13.711 6.876 ( -6.225 4.962 0.000) 7.961 9.056 ( 31.798 -32.765 0.000) 45.658 11.029 ( -10.759 -10.398 0.000) 14.963 11.157 ( -14.518 -16.346 0.000) 21.862 11.515 ( -17.282 -7.255 0.000) 18.743 13.816 ( -1.254 6.608 0.000) 6.725 14.077 ( -6.455 13.950 0.000) 15.371======================= Grid point 18 (12/140) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.787 ( 8.865 0.131 0.000) 8.866 1.960 ( 11.358 -5.304 0.000) 12.536 2.306 ( 9.145 9.708 0.000) 13.337 3.282 ( -2.711 5.247 0.000) 5.906 3.980 ( 5.083 5.508 0.000) 7.495 4.133 ( 1.069 1.140 0.000) 1.562 4.278 ( 7.670 3.980 0.000) 8.641 4.329 ( -2.089 -2.427 0.000) 3.202 4.976 ( 10.515 2.468 0.000) 10.801 5.644 ( 15.482 3.206 0.000) 15.810 5.810 ( -13.329 -9.708 0.000) 16.489 6.673 ( -14.337 4.300 0.000) 14.968 9.653 ( 29.529 -33.049 0.000) 44.319 10.847 ( -7.547 -9.555 0.000) 12.176 10.900 ( -11.594 -16.076 0.000) 19.820 11.147 ( -20.274 -13.924 0.000) 24.595 13.814 ( 0.791 10.124 0.000) 10.155 13.966 ( -4.883 14.258 0.000) 15.071======================= Grid point 19 (13/140) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.927 ( 5.790 0.463 0.000) 5.808 2.011 ( -2.524 -0.995 0.000) 2.714 2.644 ( 21.603 4.509 0.000) 22.068 3.049 ( -18.571 2.971 0.000) 18.807 4.051 ( 3.118 6.129 0.000) 6.876 4.110 ( -2.857 5.159 0.000) 5.897 4.368 ( 3.735 3.021 0.000) 4.804 4.388 ( 2.467 4.047 0.000) 4.739 5.237 ( 15.040 -7.200 0.000) 16.674 5.533 ( -15.061 -10.010 0.000) 18.084 5.977 ( 18.542 2.833 0.000) 18.757 6.345 ( -18.726 3.475 0.000) 19.046 10.196 ( 26.329 -31.528 0.000) 41.076 10.657 ( -18.983 -26.675 0.000) 32.740 10.752 ( -1.869 -8.336 0.000) 8.543 10.803 ( -9.452 -8.850 0.000) 12.949 13.841 ( 1.913 12.507 0.000) 12.653 13.889 ( -3.139 13.823 0.000) 14.175======================= Grid point 28 (14/140) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.962 ( 11.696 11.696 0.000) 16.541 0.965 ( 12.405 12.405 0.000) 17.543 2.422 ( 2.488 2.488 0.000) 3.519 2.458 ( 28.158 28.158 0.000) 39.822 3.175 ( 18.575 18.575 0.000) 26.269 3.615 ( 0.467 0.467 0.000) 0.661 4.298 ( -3.663 -3.663 0.000) 5.181 4.792 ( -9.390 -9.390 0.000) 13.280 4.812 ( 7.112 7.112 0.000) 10.057 5.856 ( 7.268 7.268 0.000) 10.279 6.237 ( -7.906 -7.906 0.000) 11.181 6.945 ( 6.495 6.495 0.000) 9.185 7.541 ( -3.991 -3.991 0.000) 5.644 11.258 ( -12.814 -12.814 0.000) 18.121 11.417 ( -16.463 -16.463 0.000) 23.282 11.919 ( -7.769 -7.769 0.000) 10.987 13.940 ( -1.240 -1.240 0.000) 1.754 14.450 ( 2.975 2.975 0.000) 4.208======================= Grid point 29 (15/140) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.255 ( 16.881 6.310 0.000) 18.022 1.265 ( 17.452 4.830 0.000) 18.108 2.431 ( -0.928 4.956 0.000) 5.042 2.983 ( 24.788 22.463 0.000) 33.452 3.578 ( 21.424 14.261 0.000) 25.737 3.703 ( 7.577 -8.356 0.000) 11.280 4.241 ( -1.690 0.624 0.000) 1.801 4.549 ( -13.020 -3.702 0.000) 13.536 4.984 ( 8.560 1.804 0.000) 8.748 5.789 ( -10.551 23.599 0.000) 25.851 6.060 ( -10.310 -10.357 0.000) 14.613 7.029 ( 1.432 5.543 0.000) 5.725 7.756 ( 22.238 -34.300 0.000) 40.879 10.992 ( -13.683 -15.981 0.000) 21.039 11.076 ( -18.221 -21.681 0.000) 28.321 11.682 ( -16.501 -11.275 0.000) 19.985 13.937 ( 1.110 4.682 0.000) 4.812 14.447 ( -2.654 10.152 0.000) 10.493======================= Grid point 30 (16/140) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 14.701 3.597 0.000) 15.135 1.600 ( 18.025 2.037 0.000) 18.140 2.409 ( -0.677 5.327 0.000) 5.370 3.352 ( 11.131 12.879 0.000) 17.022 3.891 ( 11.403 -10.057 0.000) 15.204 3.952 ( 15.599 12.232 0.000) 19.823 4.254 ( 3.821 5.068 0.000) 6.347 4.338 ( -7.069 -1.683 0.000) 7.266 5.108 ( 2.819 5.404 0.000) 6.095 5.607 ( -4.438 16.166 0.000) 16.764 5.837 ( -12.716 -12.635 0.000) 17.926 6.978 ( -7.062 4.719 0.000) 8.494 8.268 ( 28.594 -45.299 0.000) 53.569 10.729 ( -17.228 -26.719 0.000) 31.791 10.753 ( -10.501 -16.863 0.000) 19.866 11.294 ( -22.845 -15.813 0.000) 27.784 13.981 ( 3.183 9.787 0.000) 10.292 14.371 ( -4.645 14.453 0.000) 15.181======================= Grid point 31 (17/140) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.819 ( 9.430 3.589 0.000) 10.090 1.908 ( 11.748 -0.158 0.000) 11.749 2.450 ( 6.877 4.436 0.000) 8.184 3.369 ( -8.741 2.433 0.000) 9.074 4.095 ( 8.416 -7.626 0.000) 11.357 4.148 ( 5.758 11.711 0.000) 13.050 4.333 ( 5.983 6.019 0.000) 8.487 4.395 ( 8.620 8.015 0.000) 11.771 5.093 ( -1.822 8.882 0.000) 9.067 5.572 ( -14.282 -14.170 0.000) 20.119 5.688 ( 11.583 1.005 0.000) 11.626 6.753 ( -15.732 3.345 0.000) 16.084 8.834 ( 29.559 -48.318 0.000) 56.642 10.402 ( -17.726 -32.912 0.000) 37.382 10.591 ( -6.236 -16.159 0.000) 17.321 10.844 ( -21.370 -18.308 0.000) 28.140 14.051 ( 3.877 13.376 0.000) 13.927 14.280 ( -4.495 16.404 0.000) 17.009======================= Grid point 32 (18/140) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.957 ( 4.955 2.675 0.000) 5.631 2.010 ( -0.056 1.120 0.000) 1.121 2.710 ( 18.389 1.402 0.000) 18.443 3.085 ( -18.601 -0.109 0.000) 18.601 4.215 ( 3.578 2.915 0.000) 4.615 4.224 ( 2.216 11.049 0.000) 11.270 4.463 ( 5.421 7.849 0.000) 9.539 4.505 ( 1.789 7.902 0.000) 8.102 5.122 ( 5.574 -2.612 0.000) 6.156 5.304 ( -12.502 -12.337 0.000) 17.565 5.996 ( 19.173 -1.587 0.000) 19.239 6.392 ( -20.567 0.774 0.000) 20.581 9.411 ( 29.811 -46.458 0.000) 55.200 9.971 ( -26.830 -41.149 0.000) 49.124 10.514 ( -1.399 -15.994 0.000) 16.055 10.561 ( -7.303 -16.776 0.000) 18.297 14.126 ( 3.772 15.611 0.000) 16.060 14.199 ( -3.888 16.659 0.000) 17.107======================= Grid point 42 (19/140) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 11.567 11.567 0.000) 16.358 1.450 ( 13.077 13.077 0.000) 18.494 2.475 ( -0.043 -0.043 0.000) 0.061 3.397 ( 18.111 18.111 0.000) 25.613 3.613 ( -1.016 -1.016 0.000) 1.436 3.907 ( 18.486 18.486 0.000) 26.143 4.276 ( 3.282 3.282 0.000) 4.641 4.426 ( -7.364 -7.364 0.000) 10.414 5.039 ( 3.645 3.645 0.000) 5.155 5.835 ( -12.794 -12.794 0.000) 18.093 6.126 ( 6.446 6.446 0.000) 9.116 7.097 ( 0.839 0.839 0.000) 1.187 7.267 ( -11.083 -11.083 0.000) 15.674 10.626 ( -24.136 -24.136 0.000) 34.134 10.676 ( -15.451 -15.451 0.000) 21.852 11.368 ( -20.817 -20.817 0.000) 29.440 14.047 ( 6.443 6.443 0.000) 9.111 14.578 ( 3.534 3.534 0.000) 4.998======================= Grid point 43 (20/140) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.688 ( 14.307 6.913 0.000) 15.889 1.717 ( 13.044 9.357 0.000) 16.053 2.454 ( -1.255 -0.398 0.000) 1.316 3.522 ( -2.993 3.500 0.000) 4.606 3.723 ( 7.828 -8.012 0.000) 11.201 4.241 ( 14.040 16.802 0.000) 21.896 4.367 ( 3.857 6.052 0.000) 7.177 4.382 ( 8.448 8.132 0.000) 11.726 5.120 ( 4.852 -3.273 0.000) 5.853 5.566 ( -14.820 -15.144 0.000) 21.189 5.986 ( -15.411 21.739 0.000) 26.648 7.037 ( -7.573 0.954 0.000) 7.633 7.398 ( 20.041 -42.077 0.000) 46.606 10.164 ( -23.108 -30.476 0.000) 38.246 10.418 ( -10.987 -16.835 0.000) 20.103 10.896 ( -26.873 -25.178 0.000) 36.825 14.179 ( 6.936 10.307 0.000) 12.424 14.600 ( -0.791 8.868 0.000) 8.903======================= Grid point 44 (21/140) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.921 ( 7.620 6.207 0.000) 9.828 1.945 ( 10.438 3.606 0.000) 11.043 2.472 ( 4.925 -1.800 0.000) 5.244 3.356 ( -13.676 -3.561 0.000) 14.132 3.880 ( 10.735 -12.810 0.000) 16.713 4.418 ( 5.370 15.400 0.000) 16.309 4.538 ( 10.506 13.510 0.000) 17.114 4.586 ( 9.575 11.563 0.000) 15.013 5.215 ( 2.975 -0.665 0.000) 3.048 5.278 ( -13.726 -15.823 0.000) 20.947 5.748 ( -4.416 8.998 0.000) 10.023 6.791 ( -17.763 0.506 0.000) 17.770 7.890 ( 29.014 -46.430 0.000) 54.750 9.712 ( -25.054 -36.520 0.000) 44.288 10.244 ( -7.284 -19.260 0.000) 20.592 10.399 ( -21.530 -28.013 0.000) 35.331 14.308 ( 6.199 12.680 0.000) 14.114 14.563 ( -2.744 12.274 0.000) 12.577======================= Grid point 45 (22/140) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.020 ( 3.059 3.048 0.000) 4.318 2.046 ( 0.760 1.977 0.000) 2.118 2.687 ( 16.206 -3.459 0.000) 16.571 3.035 ( -18.326 -4.749 0.000) 18.931 4.149 ( 15.816 -8.677 0.000) 18.039 4.411 ( -8.143 5.287 0.000) 9.709 4.690 ( 4.150 14.210 0.000) 14.803 4.698 ( 2.535 12.342 0.000) 12.599 5.113 ( -1.689 -5.335 0.000) 5.596 5.171 ( -5.385 6.340 0.000) 8.318 5.919 ( 19.615 -4.902 0.000) 20.218 6.371 ( -24.331 -2.456 0.000) 24.455 8.496 ( 33.063 -45.561 0.000) 56.294 9.145 ( -32.725 -42.108 0.000) 53.330 10.135 ( -3.538 -23.075 0.000) 23.344 10.140 ( -5.410 -26.807 0.000) 27.348 14.416 ( 4.907 13.839 0.000) 14.683 14.499 ( -3.765 13.803 0.000) 14.308======================= Grid point 56 (23/140) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.856 ( 9.857 9.857 0.000) 13.940 1.906 ( 8.755 8.755 0.000) 12.381 2.416 ( -2.589 -2.589 0.000) 3.662 3.523 ( -9.730 -9.730 0.000) 13.761 3.550 ( -1.335 -1.335 0.000) 1.888 4.562 ( 11.003 11.003 0.000) 15.560 4.569 ( 13.092 13.092 0.000) 18.514 4.571 ( 15.381 15.381 0.000) 21.751 5.034 ( -3.529 -3.529 0.000) 4.991 5.251 ( -17.111 -17.111 0.000) 24.199 6.344 ( 4.684 4.684 0.000) 6.624 6.781 ( -10.344 -10.344 0.000) 14.629 6.994 ( -6.003 -6.003 0.000) 8.490 9.584 ( -28.625 -28.625 0.000) 40.482 10.115 ( -14.463 -14.463 0.000) 20.453 10.333 ( -31.758 -31.758 0.000) 44.913 14.371 ( 9.312 9.312 0.000) 13.169 14.718 ( 3.625 3.625 0.000) 5.127======================= Grid point 57 (24/140) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.014 ( 2.281 1.933 0.000) 2.990 2.024 ( 5.492 3.429 0.000) 6.474 2.411 ( 4.218 -3.171 0.000) 5.277 3.247 ( -15.939 -7.461 0.000) 17.598 3.655 ( 10.724 -8.512 0.000) 13.691 4.700 ( -4.109 10.499 0.000) 11.274 4.815 ( 11.179 14.214 0.000) 18.083 4.828 ( 9.025 12.430 0.000) 15.361 4.982 ( -2.102 -11.680 0.000) 11.868 5.070 ( 8.329 -9.510 0.000) 12.641 6.069 ( -16.937 21.968 0.000) 27.739 6.775 ( -17.164 -2.186 0.000) 17.303 7.105 ( 28.057 -33.611 0.000) 43.783 9.041 ( -29.194 -31.338 0.000) 42.829 9.756 ( -23.787 -37.719 0.000) 44.593 9.850 ( -12.994 -21.321 0.000) 24.969 14.534 ( 7.358 10.466 0.000) 12.793 14.752 ( 0.049 7.261 0.000) 7.261======================= Grid point 58 (25/140) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( 0.355 -3.477 0.000) 3.495 2.048 ( -1.278 -3.039 0.000) 3.297 2.609 ( 14.638 -3.404 0.000) 15.028 2.924 ( -17.001 -6.006 0.000) 18.031 3.955 ( 19.374 -9.626 0.000) 21.634 4.367 ( -21.946 -8.538 0.000) 23.548 4.967 ( 4.355 14.220 0.000) 14.872 4.969 ( 4.188 13.876 0.000) 14.494 5.138 ( 10.481 6.707 0.000) 12.443 5.251 ( 3.190 0.072 0.000) 3.191 5.936 ( 8.469 9.944 0.000) 13.061 6.340 ( -25.961 0.710 0.000) 25.971 7.710 ( 33.791 -34.630 0.000) 48.385 8.397 ( -36.054 -33.718 0.000) 49.364 9.519 ( -1.365 -37.099 0.000) 37.124 9.621 ( -9.894 -29.842 0.000) 31.439 14.654 ( 4.969 10.569 0.000) 11.679 14.727 ( -2.551 9.568 0.000) 9.902======================= Grid point 70 (26/140) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.968 ( -5.655 -5.655 0.000) 7.997 2.020 ( -4.280 -4.280 0.000) 6.053 2.421 ( 5.218 5.218 0.000) 7.379 3.058 ( -11.848 -11.848 0.000) 16.755 3.618 ( 4.973 4.973 0.000) 7.033 4.533 ( -19.060 -19.060 0.000) 26.955 5.019 ( 6.732 6.732 0.000) 9.520 5.062 ( 10.633 10.633 0.000) 15.037 5.069 ( 13.949 13.949 0.000) 19.727 5.076 ( 10.233 10.233 0.000) 14.471 6.486 ( 2.625 2.625 0.000) 3.712 6.644 ( 3.534 3.534 0.000) 4.998 6.682 ( -8.620 -8.620 0.000) 12.191 8.520 ( -24.294 -24.294 0.000) 34.357 9.006 ( -34.676 -34.676 0.000) 49.039 9.419 ( -22.866 -22.866 0.000) 32.337 14.709 ( 7.505 7.505 0.000) 10.614 14.849 ( 2.958 2.958 0.000) 4.183======================= Grid point 71 (27/140) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.877 ( -1.899 -10.540 0.000) 10.709 1.913 ( -4.948 -9.844 0.000) 11.017 2.585 ( 10.674 0.827 0.000) 10.706 2.815 ( -12.654 -5.427 0.000) 13.769 3.812 ( 14.187 -4.781 0.000) 14.971 4.146 ( -19.568 -13.009 0.000) 23.498 5.207 ( 4.138 10.198 0.000) 11.006 5.211 ( 3.624 10.230 0.000) 10.853 5.273 ( 13.282 5.408 0.000) 14.340 5.313 ( 8.597 10.423 0.000) 13.511 6.273 ( -4.660 21.655 0.000) 22.151 6.424 ( -15.932 6.910 0.000) 17.365 7.170 ( 33.727 -19.981 0.000) 39.202 7.890 ( -38.997 -16.734 0.000) 42.435 8.719 ( 4.468 -44.441 0.000) 44.665 8.990 ( -20.120 -34.586 0.000) 40.013 14.823 ( 4.180 6.807 0.000) 7.988 14.870 ( -0.725 5.291 0.000) 5.341======================= Grid point 84 (28/140) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.711 ( -4.514 -4.514 0.000) 6.384 1.736 ( -6.579 -6.579 0.000) 9.304 2.627 ( 3.358 3.358 0.000) 4.749 2.711 ( -5.072 -5.072 0.000) 7.172 3.783 ( 2.286 2.286 0.000) 3.233 3.908 ( -10.299 -10.299 0.000) 14.564 5.346 ( 3.787 3.787 0.000) 5.355 5.348 ( 3.613 3.613 0.000) 5.110 5.447 ( 9.058 9.058 0.000) 12.810 5.489 ( 5.406 5.406 0.000) 7.645 6.519 ( 1.906 1.906 0.000) 2.695 6.551 ( 0.790 0.790 0.000) 1.117 7.139 ( 23.550 23.550 0.000) 33.305 7.841 ( -9.372 -9.372 0.000) 13.253 7.851 ( -20.898 -20.898 0.000) 29.554 8.323 ( -32.295 -32.295 0.000) 45.673 14.916 ( 2.853 2.853 0.000) 4.035 14.933 ( 1.174 1.174 0.000) 1.660======================= Grid point 169 (29/140) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.358 ( 0.000 -0.000 18.244) 18.244 0.358 ( 0.000 0.000 18.244) 18.244 0.908 ( 0.000 0.000 46.094) 46.094 2.264 ( 0.000 0.000 0.228) 0.228 2.264 ( 0.000 0.000 0.228) 0.228 3.624 ( 0.000 0.000 -4.583) 4.583 3.624 ( 0.000 0.000 -4.583) 4.583 4.694 ( -0.000 -0.000 25.580) 25.580 5.217 ( 0.000 0.000 -6.867) 6.867 6.303 ( 0.000 0.000 -19.002) 19.002 6.303 ( -0.000 0.000 -19.002) 19.002 7.913 ( -0.000 -0.000 17.667) 17.667 7.913 ( -0.000 0.000 17.667) 17.667 10.825 ( 0.000 0.000 0.083) 0.083 11.625 ( 0.000 0.000 -3.996) 3.996 12.040 ( 0.000 0.000 -1.729) 1.729 12.040 ( -0.000 0.000 -1.729) 1.729 15.198 ( 0.000 0.000 0.322) 0.322======================= Grid point 170 (30/140) =======================q-point: ( 0.08 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( 21.120 0.000 9.679) 23.232 0.700 ( 17.037 0.000 15.887) 23.295 1.087 ( 24.375 0.000 28.749) 37.691 2.258 ( -0.673 0.000 0.193) 0.700 2.428 ( 15.234 0.000 -0.316) 15.237 3.693 ( 7.020 0.000 -4.555) 8.369 4.030 ( 21.416 0.000 -18.960) 28.602 4.740 ( 4.504 0.000 23.558) 23.984 5.213 ( -1.241 0.000 -5.723) 5.856 6.018 ( -34.657 0.000 14.793) 37.682 6.301 ( -0.403 0.000 -17.462) 17.466 6.840 ( -22.337 0.000 35.583) 42.013 8.031 ( 12.071 0.000 16.106) 20.128 11.580 ( -4.152 0.000 -4.505) 6.127 11.796 ( 6.059 0.000 -22.894) 23.682 12.011 ( -2.980 0.000 -1.626) 3.395 12.769 ( 62.232 0.000 -48.456) 78.872 14.888 ( -23.905 0.000 12.288) 26.878======================= Grid point 171 (31/140) =======================q-point: ( 0.15 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.967 ( 14.288 0.000 16.125) 21.545 1.039 ( 19.501 0.000 4.853) 20.096 1.735 ( 37.025 0.000 9.772) 38.293 2.238 ( -1.330 0.000 0.096) 1.333 2.798 ( 21.609 0.000 -3.349) 21.867 3.890 ( 13.087 0.000 -4.515) 13.844 4.265 ( 4.941 0.000 -6.558) 8.211 4.834 ( 2.990 0.000 15.072) 15.366 5.099 ( -13.965 0.000 9.378) 16.822 5.417 ( -18.000 0.000 18.000) 25.455 6.275 ( -2.605 0.000 -13.950) 14.191 6.787 ( 4.659 0.000 5.880) 7.502 8.372 ( 22.604 0.000 12.511) 25.835 11.461 ( -7.840 0.000 -5.016) 9.307 11.758 ( -6.203 0.000 -9.719) 11.530 11.925 ( -5.894 0.000 -1.320) 6.040 13.490 ( 18.651 0.000 -32.064) 37.094 14.441 ( -21.048 0.000 10.673) 23.600======================= Grid point 172 (32/140) =======================q-point: ( 0.23 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 18.183 0.000 7.962) 19.850 1.372 ( 14.843 0.000 2.635) 15.075 2.206 ( -1.978 0.000 -0.033) 1.978 2.432 ( 33.422 0.000 3.923) 33.652 3.226 ( 21.788 0.000 -7.272) 22.970 4.188 ( 17.249 0.000 -4.545) 17.838 4.290 ( -1.455 0.000 2.370) 2.781 4.655 ( -19.121 0.000 18.480) 26.592 4.833 ( -10.489 0.000 -0.495) 10.501 5.346 ( 5.546 0.000 16.979) 17.862 6.194 ( -5.797 0.000 -10.534) 12.024 6.865 ( 1.836 0.000 1.805) 2.575 8.880 ( 28.999 0.000 8.899) 30.334 11.285 ( -10.003 0.000 -5.167) 11.258 11.582 ( -11.732 0.000 -3.703) 12.302 11.783 ( -8.799 0.000 -0.821) 8.837 13.685 ( 4.177 0.000 -16.570) 17.088 14.089 ( -14.944 0.000 3.844) 15.431======================= Grid point 173 (33/140) =======================q-point: ( 0.31 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.619 ( 10.727 0.000 1.372) 10.814 1.664 ( 20.788 0.000 1.504) 20.842 2.161 ( -2.660 0.000 -0.147) 2.664 2.969 ( 19.827 0.000 -2.057) 19.934 3.621 ( 18.553 0.000 -8.433) 20.380 4.218 ( -5.149 0.000 2.258) 5.622 4.386 ( -7.151 0.000 18.889) 20.198 4.544 ( 19.080 0.000 -4.690) 19.648 4.584 ( -13.499 0.000 -1.428) 13.575 5.509 ( 9.793 0.000 16.046) 18.798 6.050 ( -9.033 0.000 -8.159) 12.172 6.820 ( -6.892 0.000 -0.033) 6.892 9.465 ( 30.494 0.000 6.180) 31.114 11.087 ( -9.975 0.000 -4.164) 10.810 11.323 ( -14.157 0.000 0.128) 14.158 11.583 ( -11.906 0.000 -0.144) 11.907 13.716 ( -0.091 0.000 -8.913) 8.913 13.862 ( -8.608 0.000 -0.234) 8.611======================= Grid point 174 (34/140) =======================q-point: ( 0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.796 ( 7.794 0.000 0.597) 7.817 2.084 ( 22.246 0.000 -3.314) 22.492 2.102 ( -3.449 0.000 -0.193) 3.455 3.127 ( -3.549 0.000 -9.930) 10.545 3.928 ( 11.960 0.000 -2.539) 12.227 4.167 ( -0.723 0.000 6.008) 6.051 4.312 ( -1.522 0.000 7.640) 7.790 4.403 ( -2.790 0.000 6.937) 7.477 4.915 ( 18.892 0.000 -4.947) 19.529 5.708 ( 10.956 0.000 9.360) 14.409 5.844 ( -12.094 0.000 -6.714) 13.832 6.601 ( -15.174 0.000 -2.284) 15.344 10.040 ( 28.326 0.000 4.252) 28.644 10.918 ( -6.885 0.000 -1.844) 7.127 11.065 ( -11.695 0.000 2.265) 11.912 11.318 ( -15.493 0.000 0.687) 15.509 13.703 ( -0.944 0.000 -6.535) 6.603 13.745 ( -3.819 0.000 -0.276) 3.829======================= Grid point 175 (35/140) =======================q-point: ( 0.46 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.927 ( 5.815 0.000 0.129) 5.816 2.026 ( -4.449 0.000 -0.117) 4.450 2.515 ( 21.772 0.000 -7.414) 23.000 2.904 ( -17.330 0.000 -10.731) 20.383 4.059 ( 3.586 0.000 4.450) 5.715 4.128 ( -3.361 0.000 7.436) 8.160 4.365 ( 5.181 0.000 3.960) 6.521 4.415 ( 0.555 0.000 6.676) 6.699 5.268 ( 17.315 0.000 -5.317) 18.113 5.582 ( -14.919 0.000 -5.856) 16.027 5.950 ( 14.459 0.000 1.222) 14.510 6.269 ( -17.806 0.000 -3.091) 18.072 10.551 ( 24.250 0.000 2.817) 24.414 10.840 ( -0.869 0.000 0.990) 1.317 10.890 ( -6.012 0.000 2.655) 6.572 10.977 ( -19.695 0.000 1.664) 19.765 13.689 ( -0.192 0.000 -4.513) 4.517 13.699 ( -1.259 0.000 -0.984) 1.598======================= Grid point 183 (36/140) =======================q-point: ( 0.08 0.08 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.634 ( 10.169 10.169 10.736) 17.947 0.843 ( 6.851 6.851 23.463) 25.384 1.378 ( 26.338 26.338 11.757) 39.059 2.342 ( 3.502 3.502 2.818) 5.698 2.503 ( 11.615 11.615 -2.885) 16.677 3.602 ( -0.527 -0.527 -3.033) 3.123 4.263 ( 12.323 12.323 -13.207) 21.867 4.783 ( 4.233 4.233 22.643) 23.421 5.192 ( -3.455 -3.455 -2.628) 5.548 5.882 ( -14.236 -14.236 17.672) 26.788 6.276 ( -1.638 -1.638 -15.587) 15.758 6.821 ( -0.594 -0.594 20.930) 20.947 7.836 ( -3.625 -3.625 15.786) 16.597 11.533 ( -5.344 -5.344 -5.553) 9.379 11.892 ( 2.887 2.887 -15.595) 16.121 11.893 ( -7.542 -7.542 -0.664) 10.686 13.248 ( 31.433 31.433 -43.817) 62.418 14.722 ( -14.634 -14.634 11.754) 23.801======================= Grid point 184 (37/140) =======================q-point: ( 0.15 0.08 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.928 ( 16.437 0.007 8.403) 18.461 1.041 ( 14.656 0.897 15.848) 21.605 1.950 ( 29.740 18.531 1.792) 35.087 2.366 ( 1.470 11.232 4.500) 12.189 2.852 ( 21.516 6.471 -4.775) 22.970 3.705 ( 9.707 -10.358 -2.919) 14.493 4.398 ( 2.498 6.873 0.154) 7.314 4.872 ( 1.398 3.165 17.147) 17.493 5.036 ( -10.224 -6.432 8.823) 14.958 5.580 ( -13.501 14.474 7.266) 21.084 6.236 ( -3.202 -3.817 -11.954) 12.951 6.857 ( 3.822 6.718 5.737) 9.626 8.032 ( 20.543 -26.922 12.715) 36.173 11.384 ( -9.623 -8.173 -6.379) 14.145 11.695 ( -11.352 -8.314 -1.281) 14.129 11.905 ( -3.084 -0.566 -7.047) 7.713 13.673 ( 12.759 13.972 -24.179) 30.702 14.412 ( -15.769 -2.559 5.666) 16.950======================= Grid point 185 (38/140) =======================q-point: ( 0.23 0.08 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 16.595 -1.567 4.952) 17.389 1.364 ( 16.813 -1.019 7.888) 18.600 2.264 ( 1.307 6.350 -2.686) 7.017 2.635 ( 26.480 17.594 4.725) 32.141 3.279 ( 21.639 5.726 -7.708) 23.673 3.927 ( 11.854 -14.739 -2.728) 19.110 4.405 ( -0.987 3.954 8.035) 9.009 4.638 ( -16.748 -2.210 12.743) 21.160 4.997 ( -2.135 10.479 3.647) 11.299 5.425 ( -1.070 10.589 10.122) 14.687 6.139 ( -6.807 -5.457 -8.764) 12.367 6.920 ( 1.281 5.187 1.170) 5.469 8.531 ( 29.162 -31.769 8.843) 44.022 11.178 ( -11.188 -11.046 -6.234) 16.912 11.453 ( -13.383 -12.092 0.480) 18.043 11.774 ( -10.393 -2.097 -2.817) 10.971 13.810 ( 2.934 9.586 -9.285) 13.664 14.144 ( -11.425 6.184 -2.657) 13.260======================= Grid point 186 (39/140) =======================q-point: ( 0.31 0.08 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.559 ( 14.828 -2.679 0.357) 15.072 1.677 ( 16.037 -0.110 4.480) 16.651 2.251 ( -1.012 7.670 -1.272) 7.840 3.086 ( 16.531 11.051 -2.245) 20.011 3.671 ( 18.528 5.053 -8.514) 21.008 4.101 ( 4.706 -10.573 -0.514) 11.584 4.374 ( -2.363 -1.384 6.481) 7.036 4.408 ( -5.118 -0.426 12.215) 13.251 4.907 ( -3.014 17.995 -0.365) 18.249 5.517 ( 8.351 1.415 11.995) 14.684 5.975 ( -9.970 -7.352 -6.655) 14.062 6.869 ( -7.013 4.497 -0.654) 8.357 9.118 ( 30.557 -32.855 6.022) 45.270 10.968 ( -9.951 -12.184 -4.874) 16.469 11.188 ( -13.548 -13.479 2.079) 19.224 11.511 ( -16.311 -7.291 -0.359) 17.870 13.832 ( 0.173 9.013 -1.137) 9.087 13.972 ( -6.518 11.812 -7.687) 15.527======================= Grid point 187 (40/140) =======================q-point: ( 0.38 0.08 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( 9.074 -0.316 0.174) 9.081 1.963 ( 9.949 -3.951 0.087) 10.706 2.286 ( 7.782 9.736 -2.156) 12.649 3.193 ( -5.288 6.057 -9.174) 12.199 3.986 ( 12.939 5.537 -2.817) 14.353 4.160 ( 2.446 -1.086 3.384) 4.314 4.313 ( -1.860 -0.060 5.335) 5.650 4.400 ( 2.109 1.161 8.700) 9.027 4.979 ( 9.552 6.283 -0.412) 11.440 5.684 ( 3.186 -4.370 -0.046) 5.408 5.779 ( -4.521 -4.515 0.571) 6.415 6.648 ( -15.220 4.195 -2.500) 15.984 9.696 ( 28.745 -33.016 4.200) 43.977 10.808 ( -6.243 -11.800 -2.305) 13.547 10.946 ( -11.009 -13.311 3.089) 17.548 11.157 ( -19.724 -13.834 0.972) 24.111 13.832 ( -0.062 10.467 0.964) 10.512 13.881 ( -3.071 14.104 -7.559) 16.294======================= Grid point 188 (41/140) =======================q-point: ( 0.46 0.08 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.928 ( 5.627 0.361 0.008) 5.639 2.008 ( -2.398 -1.012 -0.321) 2.622 2.585 ( 19.513 5.813 -5.945) 21.211 2.955 ( -17.252 4.490 -9.317) 20.115 4.125 ( 2.977 6.681 4.624) 8.654 4.170 ( -1.484 4.165 6.498) 7.860 4.375 ( 6.203 0.940 1.996) 6.584 4.440 ( 0.287 2.508 5.561) 6.107 5.210 ( 13.312 -4.785 -2.669) 14.395 5.477 ( -13.880 -9.560 -5.422) 17.705 5.981 ( 15.299 2.149 0.391) 15.454 6.313 ( -18.221 3.555 -3.120) 18.825 10.226 ( 25.781 -31.318 2.980) 40.674 10.673 ( -16.866 -25.501 1.732) 30.623 10.768 ( -3.148 -9.600 1.556) 10.222 10.825 ( -8.955 -8.663 2.141) 12.642 13.833 ( 0.191 12.503 -0.882) 12.535 13.843 ( -1.061 14.002 -4.420) 14.721======================= Grid point 197 (42/140) =======================q-point: ( 0.15 0.15 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 11.355 11.355 8.134) 18.001 1.121 ( 8.249 8.249 13.100) 17.542 2.293 ( 12.255 12.255 -6.573) 18.536 2.625 ( 17.061 17.061 10.801) 26.435 3.086 ( 17.275 17.275 -7.633) 25.595 3.615 ( 1.012 1.012 -1.498) 2.072 4.469 ( 0.826 0.826 10.160) 10.226 4.829 ( -11.971 -11.971 6.877) 18.273 4.977 ( 5.060 5.060 15.738) 17.289 5.819 ( 5.974 5.974 -2.949) 8.949 6.136 ( -6.218 -6.218 -8.914) 12.521 6.998 ( 5.649 5.649 5.774) 9.857 7.655 ( -5.817 -5.817 10.433) 13.286 11.163 ( -13.741 -13.741 -7.467) 20.817 11.459 ( -14.776 -14.776 2.340) 21.027 11.859 ( -5.672 -5.672 -5.266) 9.595 13.884 ( 6.736 6.736 -7.935) 12.398 14.360 ( -2.460 -2.460 -5.932) 6.877======================= Grid point 198 (43/140) =======================q-point: ( 0.23 0.15 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.292 ( 13.439 7.089 5.329) 16.102 1.375 ( 16.441 3.203 8.342) 18.712 2.394 ( 0.756 5.324 -3.535) 6.435 3.027 ( 21.336 21.470 4.354) 30.580 3.455 ( 18.844 11.816 -9.021) 24.002 3.719 ( 9.282 -5.725 -1.251) 10.976 4.455 ( -1.955 1.572 12.775) 13.019 4.566 ( -12.989 -5.163 8.026) 16.118 5.096 ( 6.134 1.576 10.188) 11.996 5.770 ( -8.301 21.075 -1.289) 22.688 5.990 ( -9.308 -9.592 -6.562) 14.890 7.040 ( -0.560 6.480 1.630) 6.705 7.843 ( 20.943 -34.970 8.121) 41.563 10.884 ( -14.230 -18.055 -7.032) 24.040 11.150 ( -16.465 -18.332 3.845) 24.939 11.659 ( -14.997 -10.376 -1.966) 18.342 13.962 ( 2.570 6.270 1.534) 6.948 14.313 ( -2.642 9.347 -12.206) 15.599======================= Grid point 199 (44/140) =======================q-point: ( 0.31 0.15 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( 14.271 3.707 0.837) 14.769 1.691 ( 15.300 2.575 6.211) 16.712 2.388 ( -0.332 5.120 -2.185) 5.576 3.342 ( 8.557 13.647 -1.384) 16.167 3.768 ( 13.666 0.388 -8.336) 16.012 3.961 ( 14.395 1.704 -2.187) 14.660 4.349 ( -4.817 -0.878 1.000) 4.997 4.454 ( -0.676 4.215 19.291) 19.758 5.172 ( 0.551 6.497 4.680) 8.026 5.632 ( -3.042 12.919 2.782) 13.561 5.777 ( -12.058 -12.800 -5.205) 18.339 6.967 ( -7.725 4.825 -0.924) 9.155 8.331 ( 27.593 -45.012 6.101) 53.148 10.630 ( -11.929 -22.199 -4.998) 25.691 10.845 ( -14.372 -20.186 4.384) 25.165 11.292 ( -22.116 -15.612 -0.064) 27.071 14.012 ( 2.751 9.669 2.923) 10.469 14.257 ( -2.993 15.006 -11.127) 18.919======================= Grid point 200 (45/140) =======================q-point: ( 0.38 0.15 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( 10.084 2.966 -0.609) 10.529 1.939 ( 8.965 1.363 2.728) 9.470 2.434 ( 6.933 4.813 -1.770) 8.624 3.317 ( -9.811 5.379 -5.281) 12.372 4.020 ( 12.795 -5.836 -4.920) 14.899 4.209 ( 9.738 9.650 -1.286) 13.770 4.347 ( 2.640 4.808 4.345) 6.998 4.476 ( 2.927 6.311 10.559) 12.645 5.139 ( -1.895 8.922 3.393) 9.731 5.503 ( -13.213 -12.254 -6.421) 19.131 5.727 ( 9.406 -1.629 3.869) 10.300 6.731 ( -16.229 3.681 -2.208) 16.787 8.882 ( 28.931 -47.829 4.670) 56.093 10.397 ( -14.014 -30.511 -0.066) 33.576 10.614 ( -8.933 -18.063 1.933) 20.243 10.854 ( -20.686 -18.286 1.044) 27.629 14.067 ( 2.823 13.141 1.557) 13.531 14.203 ( -2.526 16.973 -7.661) 18.793======================= Grid point 201 (46/140) =======================q-point: ( 0.46 0.15 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.954 ( 5.050 2.493 -0.376) 5.644 2.011 ( -0.571 1.505 0.055) 1.610 2.683 ( 17.290 3.281 -2.736) 17.810 3.036 ( -17.669 2.818 -4.854) 18.539 4.243 ( 8.357 0.318 2.650) 8.772 4.306 ( 0.866 11.001 5.001) 12.115 4.423 ( 5.153 6.242 -2.243) 8.399 4.508 ( -1.537 4.316 1.481) 4.815 5.146 ( 2.994 -0.469 2.027) 3.646 5.267 ( -9.762 -10.433 -3.235) 14.650 5.994 ( 17.304 -1.391 -0.165) 17.361 6.368 ( -20.152 1.387 -2.421) 20.344 9.449 ( 29.355 -45.983 3.667) 54.677 10.000 ( -26.320 -40.618 2.869) 48.485 10.519 ( -0.760 -16.550 0.648) 16.580 10.581 ( -7.538 -16.906 1.885) 18.606 14.117 ( 2.307 15.605 -0.861) 15.798 14.159 ( -2.084 16.948 -4.001) 17.538======================= Grid point 211 (47/140) =======================q-point: ( 0.23 0.23 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.474 ( 9.756 9.756 3.830) 14.318 1.525 ( 12.939 12.939 7.369) 19.726 2.447 ( 0.364 0.364 -2.821) 2.868 3.415 ( 16.616 16.616 2.350) 23.615 3.586 ( 1.196 1.196 -2.881) 3.341 3.826 ( 16.078 16.078 -7.872) 24.062 4.421 ( -5.911 -5.911 -0.095) 8.360 4.508 ( 1.504 1.504 21.027) 21.134 5.125 ( 2.019 2.019 7.660) 8.175 5.760 ( -13.311 -13.311 -6.629) 19.958 6.092 ( 7.068 7.068 -3.410) 10.561 7.136 ( 0.761 0.761 4.157) 4.294 7.332 ( -11.478 -11.478 6.079) 17.334 10.514 ( -19.580 -19.580 -5.962) 28.325 10.779 ( -18.782 -18.782 5.232) 27.072 11.361 ( -20.204 -20.204 -0.574) 28.579 14.080 ( 6.253 6.253 3.241) 9.419 14.453 ( 4.691 4.691 -12.318) 13.991======================= Grid point 212 (48/140) =======================q-point: ( 0.31 0.23 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.686 ( 11.883 7.961 0.736) 14.322 1.797 ( 13.557 8.338 7.034) 17.400 2.433 ( -0.816 -0.172 -2.110) 2.269 3.533 ( -2.831 4.176 1.228) 5.192 3.688 ( 6.747 -5.002 -3.186) 8.982 4.161 ( 16.904 14.274 -8.654) 23.757 4.376 ( 3.467 5.050 1.260) 6.254 4.564 ( 3.810 7.164 17.671) 19.445 5.180 ( 3.374 -3.202 3.819) 6.018 5.482 ( -14.480 -17.265 -6.399) 23.424 5.993 ( -13.176 21.511 0.370) 25.228 7.028 ( -8.516 0.606 -0.416) 8.548 7.479 ( 19.214 -40.088 7.543) 45.090 10.134 ( -19.579 -27.912 -2.030) 34.155 10.461 ( -13.649 -18.684 3.302) 23.373 10.897 ( -26.534 -25.058 0.185) 36.497 14.205 ( 6.368 9.979 2.548) 12.109 14.502 ( 0.814 9.899 -9.662) 13.857======================= Grid point 213 (49/140) =======================q-point: ( 0.38 0.23 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.899 ( 8.962 5.892 -0.940) 10.766 2.006 ( 6.908 4.966 4.765) 9.751 2.467 ( 6.099 -1.037 -0.459) 6.203 3.361 ( -13.964 -1.138 0.559) 14.022 3.849 ( 11.593 -10.378 -2.736) 15.798 4.443 ( 11.259 13.191 -5.520) 18.200 4.513 ( 7.900 11.716 0.406) 14.137 4.630 ( 1.441 9.060 9.210) 12.999 5.165 ( -7.416 -10.707 -8.003) 15.287 5.305 ( -1.308 -6.119 5.538) 8.356 5.782 ( -3.946 10.457 3.269) 11.645 6.776 ( -17.803 0.790 -1.446) 17.879 7.950 ( 28.065 -45.675 5.929) 53.935 9.733 ( -23.352 -35.745 2.243) 42.755 10.243 ( -9.231 -20.471 -0.095) 22.456 10.412 ( -20.428 -27.642 1.161) 34.391 14.320 ( 5.330 12.504 1.178) 13.644 14.497 ( -1.077 12.963 -6.465) 14.526======================= Grid point 214 (50/140) =======================q-point: ( 0.46 0.23 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( 3.670 3.620 -0.236) 5.160 2.058 ( -0.459 2.770 1.093) 3.013 2.696 ( 16.273 -1.793 0.999) 16.402 3.041 ( -18.115 -2.358 0.629) 18.278 4.138 ( 17.271 -9.285 -1.328) 19.653 4.460 ( -13.090 0.104 3.741) 13.614 4.623 ( 3.818 11.982 -6.596) 14.201 4.639 ( 2.131 12.330 -4.627) 13.341 5.120 ( 3.652 -1.052 1.238) 3.997 5.230 ( -6.280 5.936 5.164) 10.067 5.936 ( 17.916 -3.052 1.759) 18.259 6.362 ( -23.537 -1.488 -0.817) 23.598 8.542 ( 32.484 -45.277 4.498) 55.906 9.183 ( -32.385 -41.814 3.678) 53.016 10.120 ( -2.187 -25.156 -0.531) 25.257 10.165 ( -6.566 -25.698 1.451) 26.563 14.408 ( 3.707 13.897 -0.801) 14.405 14.465 ( -2.267 14.151 -3.395) 14.728======================= Grid point 225 (51/140) =======================q-point: ( 0.31 0.31 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.860 ( 9.579 9.579 0.375) 13.551 1.980 ( 8.942 8.942 7.417) 14.660 2.404 ( -1.917 -1.917 -1.249) 2.985 3.548 ( -8.434 -8.434 2.691) 12.228 3.555 ( -0.927 -0.927 0.344) 1.356 4.444 ( 13.999 13.999 -11.455) 22.873 4.549 ( 11.364 11.364 -0.107) 16.072 4.730 ( 9.473 9.473 14.234) 19.548 5.108 ( -7.534 -7.534 -5.810) 12.136 5.140 ( -12.057 -12.057 1.301) 17.101 6.334 ( 5.269 5.269 -1.060) 7.527 6.849 ( -10.679 -10.679 6.137) 16.302 7.037 ( -5.720 -5.720 4.470) 9.242 9.591 ( -27.162 -27.162 0.971) 38.426 10.128 ( -15.781 -15.781 1.062) 22.342 10.337 ( -31.622 -31.622 0.349) 44.722 14.390 ( 8.880 8.880 1.839) 12.693 14.643 ( 4.854 4.854 -7.464) 10.141======================= Grid point 226 (52/140) =======================q-point: ( 0.38 0.31 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 5.351 5.682 0.584) 7.826 2.092 ( 2.035 2.574 6.516) 7.296 2.419 ( 5.584 -2.830 0.990) 6.338 3.286 ( -15.778 -6.299 4.004) 17.455 3.660 ( 10.451 -7.462 0.484) 12.851 4.687 ( 7.706 8.543 -9.699) 15.048 4.721 ( -10.283 -0.963 -3.754) 10.989 4.771 ( 7.039 10.333 -4.383) 13.249 4.981 ( 9.433 1.720 4.634) 10.650 5.175 ( 7.081 -5.306 7.095) 11.342 6.113 ( -15.357 21.393 4.078) 26.648 6.759 ( -15.130 -2.836 -1.264) 15.445 7.182 ( 24.618 -32.438 7.257) 41.363 9.071 ( -28.326 -31.223 3.036) 42.266 9.751 ( -23.502 -35.454 -0.447) 42.539 9.852 ( -14.037 -24.213 0.075) 27.987 14.542 ( 6.707 10.242 0.815) 12.269 14.701 ( 1.322 8.063 -5.025) 9.592======================= Grid point 227 (53/140) =======================q-point: ( 0.46 0.31 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( 0.738 0.238 2.969) 3.068 2.085 ( -1.429 -0.926 3.910) 4.265 2.636 ( 15.208 -3.499 2.982) 15.887 2.960 ( -17.369 -5.373 3.788) 18.572 3.948 ( 18.389 -8.935 -0.703) 20.457 4.338 ( -20.819 -9.942 -3.234) 23.296 4.878 ( 5.961 12.800 -8.243) 16.350 4.901 ( 3.391 13.499 -5.508) 14.968 5.197 ( 10.561 7.364 5.181) 13.878 5.307 ( 1.927 0.782 4.273) 4.752 5.989 ( 7.054 10.882 5.191) 13.969 6.351 ( -24.193 1.753 1.169) 24.285 7.755 ( 33.097 -34.916 4.537) 48.323 8.436 ( -35.862 -33.943 3.772) 49.522 9.514 ( -1.418 -36.933 -0.391) 36.963 9.615 ( -9.922 -30.928 -0.576) 32.486 14.647 ( 4.050 10.620 -0.683) 11.387 14.699 ( -1.399 9.964 -2.674) 10.411======================= Grid point 239 (54/140) =======================q-point: ( 0.38 0.38 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.073 ( -0.992 -0.992 4.862) 5.060 2.073 ( -3.855 -3.855 10.494) 11.825 2.425 ( 4.974 4.974 0.392) 7.045 3.107 ( -12.160 -12.160 5.104) 17.939 3.633 ( 5.046 5.046 1.390) 7.270 4.456 ( -16.217 -16.217 -7.133) 24.018 4.883 ( 10.289 10.289 -9.600) 17.432 5.001 ( 10.433 10.433 -3.920) 15.266 5.165 ( 11.614 11.614 7.072) 17.883 5.181 ( 5.956 5.956 5.964) 10.320 6.492 ( 2.677 2.677 0.670) 3.844 6.670 ( 2.542 2.542 2.585) 4.428 6.750 ( -7.377 -7.377 6.768) 12.436 8.546 ( -24.732 -24.732 2.589) 35.072 9.017 ( -34.450 -34.450 1.038) 48.730 9.397 ( -23.349 -23.349 -2.158) 33.091 14.712 ( 7.127 7.127 0.250) 10.082 14.815 ( 3.787 3.787 -3.438) 6.365======================= Grid point 240 (55/140) =======================q-point: ( 0.46 0.38 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( -1.588 -5.623 12.243) 13.566 2.023 ( -2.847 -4.700 10.291) 11.666 2.596 ( 11.537 -0.155 1.340) 11.616 2.846 ( -13.796 -6.272 3.605) 15.578 3.819 ( 13.347 -4.131 0.750) 13.991 4.125 ( -17.324 -11.527 -2.086) 20.913 5.098 ( 8.226 10.310 -8.637) 15.766 5.139 ( 3.195 10.379 -5.965) 12.390 5.337 ( 8.628 5.301 3.598) 10.746 5.365 ( 6.692 8.500 4.018) 11.541 6.326 ( -4.047 21.280 5.255) 22.289 6.458 ( -14.406 8.631 3.480) 17.151 7.205 ( 33.095 -20.962 3.499) 39.331 7.916 ( -38.644 -17.865 2.590) 42.653 8.717 ( 3.265 -44.259 -0.178) 44.380 8.969 ( -19.557 -35.071 -2.050) 40.207 14.816 ( 3.608 6.774 -0.655) 7.703 14.851 ( 0.016 5.671 -1.917) 5.987======================= Grid point 253 (56/140) =======================q-point: ( 0.46 0.46 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.917 ( -2.070 -2.070 19.792) 20.007 1.935 ( -3.443 -3.443 18.815) 19.435 2.628 ( 3.391 3.391 0.119) 4.797 2.723 ( -6.053 -6.053 1.430) 8.679 3.797 ( 2.261 2.261 1.411) 3.495 3.913 ( -9.330 -9.330 0.514) 13.204 5.265 ( 5.307 5.307 -7.458) 10.581 5.279 ( 3.575 3.575 -6.411) 8.165 5.476 ( 7.348 7.348 1.854) 10.556 5.514 ( 4.495 4.495 1.962) 6.653 6.572 ( 3.690 3.690 5.319) 7.451 6.625 ( 0.024 0.024 7.173) 7.173 7.147 ( 23.093 23.093 0.752) 32.668 7.825 ( -10.566 -10.566 -1.580) 15.026 7.867 ( -20.961 -20.961 1.563) 29.684 8.301 ( -31.886 -31.886 -2.179) 45.147 14.908 ( 2.693 2.693 -0.833) 3.899 14.920 ( 1.464 1.464 -1.266) 2.427======================= Grid point 338 (57/140) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.000 16.856) 16.856 0.701 ( 0.000 0.000 16.856) 16.856 1.773 ( 0.000 0.000 42.672) 42.672 2.269 ( 0.000 0.000 0.258) 0.258 2.269 ( 0.000 0.000 0.258) 0.258 3.501 ( 0.000 0.000 -7.722) 7.722 3.501 ( 0.000 0.000 -7.722) 7.722 5.021 ( 0.000 0.000 -13.224) 13.224 5.324 ( 0.000 0.000 36.579) 36.579 5.900 ( 0.000 0.000 -20.733) 20.733 5.900 ( 0.000 0.000 -20.733) 20.733 8.282 ( -0.000 0.000 18.723) 18.723 8.282 ( 0.000 0.000 18.723) 18.723 10.827 ( 0.000 0.000 0.127) 0.127 11.514 ( 0.000 0.000 -7.120) 7.120 11.995 ( 0.000 0.000 -2.829) 2.829 11.995 ( 0.000 0.000 -2.829) 2.829 15.207 ( 0.000 -0.000 0.492) 0.492======================= Grid point 339 (58/140) =======================q-point: ( 0.08 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( 14.173 0.000 12.798) 19.096 0.949 ( 19.361 0.000 12.145) 22.855 1.725 ( 1.565 0.000 31.411) 31.450 2.262 ( -0.754 0.000 0.219) 0.785 2.451 ( 15.065 0.000 4.203) 15.641 3.571 ( 7.136 0.000 -7.609) 10.432 3.756 ( 20.221 0.000 -11.414) 23.220 5.014 ( -1.934 0.000 -11.715) 11.873 5.333 ( 1.614 0.000 31.179) 31.221 5.922 ( 1.934 0.000 -19.846) 19.940 5.948 ( 1.990 0.000 -10.107) 10.301 7.582 ( -45.785 0.000 32.954) 56.411 8.375 ( 9.668 0.000 17.798) 20.254 11.367 ( 25.072 0.000 -14.995) 29.214 11.462 ( -5.091 0.000 -7.524) 9.085 11.968 ( -2.705 0.000 -2.666) 3.798 12.282 ( 31.373 0.000 -13.550) 34.174 15.013 ( -18.150 0.000 3.427) 18.470======================= Grid point 340 (59/140) =======================q-point: ( 0.15 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.164 ( 15.725 0.000 7.649) 17.486 1.252 ( 11.079 0.000 13.086) 17.146 1.978 ( 23.362 0.000 12.346) 26.424 2.240 ( -1.475 0.000 0.104) 1.479 2.785 ( 18.588 0.000 3.688) 18.951 3.771 ( 13.183 0.000 -7.384) 15.110 4.106 ( 13.940 0.000 -9.723) 16.996 4.919 ( -7.606 0.000 -7.078) 10.390 5.347 ( -4.078 0.000 19.164) 19.593 5.861 ( -9.056 0.000 19.639) 21.627 5.955 ( 0.898 0.000 -17.419) 17.443 7.012 ( -11.812 0.000 17.649) 21.237 8.655 ( 18.919 0.000 15.225) 24.284 11.327 ( -8.342 0.000 -8.272) 11.748 11.575 ( 1.776 0.000 -6.910) 7.135 11.890 ( -5.352 0.000 -2.182) 5.780 12.914 ( 26.339 0.000 -26.951) 37.684 14.596 ( -22.587 0.000 6.350) 23.462======================= Grid point 341 (60/140) =======================q-point: ( 0.23 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 12.666 0.000 4.330) 13.385 1.451 ( 10.871 0.000 9.233) 14.263 2.205 ( -2.143 0.000 -0.065) 2.144 2.479 ( 24.625 0.000 -1.288) 24.659 3.158 ( 19.872 0.000 2.559) 20.036 4.070 ( 17.196 0.000 -7.265) 18.668 4.270 ( 2.933 0.000 -4.070) 5.017 4.742 ( -9.850 0.000 -4.949) 11.023 5.089 ( -17.937 0.000 20.270) 27.067 5.802 ( 2.325 0.000 26.125) 26.228 5.940 ( -2.684 0.000 -14.385) 14.633 6.928 ( -2.140 0.000 5.067) 5.500 9.092 ( 25.522 0.000 11.866) 28.145 11.154 ( -9.074 0.000 -7.605) 11.840 11.520 ( -6.834 0.000 -1.700) 7.042 11.761 ( -8.009 0.000 -1.395) 8.129 13.260 ( 10.743 0.000 -25.512) 27.682 14.202 ( -16.914 0.000 7.205) 18.385======================= Grid point 342 (61/140) =======================q-point: ( 0.31 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.655 ( 9.388 0.000 2.263) 9.657 1.693 ( 14.154 0.000 1.987) 14.293 2.157 ( -2.777 0.000 -0.227) 2.786 2.824 ( 9.190 0.000 -13.377) 16.230 3.553 ( 20.266 0.000 2.999) 20.487 4.264 ( -1.031 0.000 2.429) 2.638 4.423 ( 18.852 0.000 -7.367) 20.240 4.557 ( -8.931 0.000 -0.939) 8.980 4.814 ( -9.533 0.000 21.533) 23.549 5.847 ( -6.897 0.000 -11.807) 13.674 5.861 ( 2.761 0.000 18.497) 18.702 6.819 ( -10.147 0.000 -0.003) 10.147 9.616 ( 27.792 0.000 8.732) 29.132 10.992 ( -7.203 0.000 -4.948) 8.738 11.334 ( -11.411 0.000 1.178) 11.472 11.578 ( -10.899 0.000 -0.338) 10.905 13.393 ( 4.454 0.000 -20.907) 21.376 13.950 ( -9.612 0.000 6.690) 11.711======================= Grid point 343 (62/140) =======================q-point: ( 0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.812 ( 6.968 0.000 0.976) 7.036 1.994 ( 16.564 0.000 -5.218) 17.367 2.097 ( -3.442 0.000 -0.297) 3.454 2.835 ( -6.731 0.000 -19.316) 20.455 3.901 ( 14.647 0.000 1.133) 14.691 4.289 ( 2.556 0.000 6.310) 6.808 4.439 ( -1.767 0.000 6.302) 6.545 4.688 ( -4.192 0.000 17.951) 18.434 4.788 ( 18.512 0.000 -7.680) 20.042 5.675 ( -10.771 0.000 -10.036) 14.722 5.904 ( 2.102 0.000 9.796) 10.019 6.537 ( -17.966 0.000 -4.130) 18.435 10.146 ( 26.279 0.000 6.190) 26.998 10.889 ( -3.214 0.000 -0.937) 3.348 11.116 ( -10.319 0.000 2.775) 10.686 11.335 ( -14.301 0.000 0.948) 14.332 13.472 ( 4.299 0.000 -14.227) 14.862 13.800 ( -6.553 0.000 3.676) 7.513======================= Grid point 344 (63/140) =======================q-point: ( 0.46 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.931 ( 5.345 0.000 0.210) 5.349 2.023 ( -4.245 0.000 -0.182) 4.249 2.320 ( 16.608 0.000 -11.840) 20.396 2.622 ( -14.021 0.000 -17.400) 22.346 4.120 ( 8.859 0.000 1.714) 9.024 4.265 ( -5.507 0.000 4.881) 7.359 4.513 ( 7.476 0.000 11.093) 13.377 4.628 ( -3.461 0.000 14.569) 14.975 5.132 ( 16.769 0.000 -8.178) 18.657 5.433 ( -14.098 0.000 -8.909) 16.677 5.975 ( 6.414 0.000 1.206) 6.527 6.190 ( -15.738 0.000 -4.676) 16.418 10.622 ( 22.617 0.000 4.148) 22.995 10.873 ( 1.678 0.000 2.362) 2.898 10.952 ( -6.352 0.000 3.475) 7.241 11.019 ( -18.315 0.000 2.435) 18.476 13.567 ( 5.441 0.000 -7.319) 9.120 13.679 ( -6.006 0.000 -1.238) 6.132======================= Grid point 352 (64/140) =======================q-point: ( 0.08 0.08 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( 7.984 7.984 13.977) 17.968 1.166 ( 12.636 12.636 11.325) 21.156 1.730 ( 5.285 5.285 19.901) 21.258 2.448 ( 9.000 9.000 -2.419) 12.955 2.451 ( 7.245 7.245 9.810) 14.185 3.499 ( 0.123 0.123 -7.475) 7.477 4.030 ( 17.981 17.981 -10.898) 27.665 5.035 ( 0.638 0.638 -12.176) 12.209 5.323 ( 0.120 0.120 28.739) 28.739 5.939 ( -1.362 -1.362 -7.122) 7.378 5.965 ( 2.346 2.346 -13.309) 13.717 7.415 ( -19.153 -19.153 32.748) 42.499 8.171 ( -5.444 -5.444 17.147) 18.796 11.398 ( -6.264 -6.264 -7.875) 11.853 11.582 ( 11.999 11.999 -12.432) 21.036 11.865 ( -6.666 -6.666 -2.212) 9.683 12.642 ( 29.582 29.582 -21.946) 47.242 14.859 ( -14.581 -14.581 4.450) 21.096======================= Grid point 353 (65/140) =======================q-point: ( 0.15 0.08 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.122 ( 14.283 1.352 11.380) 18.312 1.339 ( 7.226 3.105 13.433) 15.567 1.991 ( 17.518 5.932 1.669) 18.570 2.478 ( 4.341 19.205 5.044) 20.325 2.808 ( 19.826 2.685 2.903) 20.217 3.601 ( 9.514 -8.981 -7.634) 15.148 4.321 ( 10.858 13.100 -6.996) 18.397 4.986 ( -5.319 5.322 -6.386) 9.869 5.330 ( -2.609 -1.053 19.576) 19.777 5.825 ( -9.002 -2.298 11.329) 14.651 5.988 ( -0.223 1.557 -9.433) 9.563 7.073 ( -10.303 6.035 16.717) 20.543 8.316 ( 16.837 -27.936 15.079) 35.934 11.238 ( -9.680 -8.738 -7.945) 15.270 11.638 ( -6.338 1.248 -3.522) 7.358 11.789 ( -0.904 -5.882 -4.015) 7.179 13.173 ( 21.741 21.478 -26.112) 40.197 14.516 ( -18.865 -7.618 5.359) 21.039======================= Grid point 354 (66/140) =======================q-point: ( 0.23 0.08 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( 11.641 -0.647 8.668) 14.528 1.520 ( 11.574 1.631 7.592) 13.937 2.208 ( 3.665 3.115 -2.930) 5.632 2.694 ( 16.478 18.074 -0.947) 24.476 3.199 ( 20.357 4.311 2.033) 20.908 3.830 ( 13.024 -13.775 -7.069) 20.233 4.423 ( -0.516 5.694 -3.056) 6.483 4.882 ( -3.743 10.153 1.143) 10.881 5.124 ( -15.823 5.697 15.431) 22.824 5.738 ( -0.356 -4.010 14.757) 15.296 5.954 ( -3.129 -0.660 -5.062) 5.988 6.975 ( -3.212 4.914 4.997) 7.710 8.739 ( 25.486 -32.205 11.564) 42.666 11.044 ( -9.809 -10.881 -6.787) 16.146 11.454 ( -11.343 -8.739 -0.218) 14.320 11.721 ( -7.228 -2.545 -1.998) 7.920 13.466 ( 9.401 17.906 -23.562) 31.052 14.189 ( -13.784 -1.045 5.841) 15.007======================= Grid point 355 (67/140) =======================q-point: ( 0.31 0.08 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.597 ( 11.261 -1.926 3.477) 11.942 1.753 ( 11.872 2.947 3.383) 12.691 2.218 ( -0.969 5.533 -2.015) 5.967 2.948 ( 6.781 12.100 -12.264) 18.515 3.594 ( 19.830 3.884 2.027) 20.308 4.066 ( 10.463 -13.300 -3.362) 17.253 4.371 ( -1.813 -0.534 -0.090) 1.892 4.833 ( -7.941 1.996 21.823) 23.309 4.882 ( -1.382 21.184 -1.678) 21.295 5.710 ( -4.490 -8.453 -1.819) 9.743 5.895 ( -1.764 -1.809 7.204) 7.634 6.857 ( -10.063 3.827 -0.352) 10.772 9.265 ( 27.916 -33.123 8.403) 44.126 10.876 ( -7.050 -11.639 -4.006) 14.185 11.221 ( -12.143 -11.879 1.279) 17.035 11.507 ( -14.407 -6.896 0.129) 15.973 13.583 ( 3.859 17.024 -19.500) 26.172 13.994 ( -6.848 4.435 5.775) 9.996======================= Grid point 356 (68/140) =======================q-point: ( 0.38 0.08 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.794 ( 8.520 -1.172 0.399) 8.610 1.960 ( 7.634 -0.125 -0.254) 7.639 2.227 ( 4.264 8.958 -3.639) 10.567 2.931 ( -7.443 9.502 -16.888) 20.758 3.938 ( 14.954 3.069 -0.434) 15.272 4.234 ( 7.307 -6.527 3.834) 10.521 4.381 ( 1.663 -1.535 2.296) 3.224 4.700 ( -4.012 3.001 17.306) 18.016 4.965 ( 7.768 13.127 0.093) 15.254 5.556 ( -10.416 -10.433 -9.581) 17.582 5.899 ( 2.043 -1.780 8.003) 8.449 6.582 ( -17.508 4.248 -4.103) 18.477 9.800 ( 26.942 -32.935 6.067) 42.981 10.780 ( -2.750 -11.383 -0.361) 11.716 11.001 ( -10.265 -12.916 2.396) 16.671 11.183 ( -18.415 -13.255 1.639) 22.748 13.651 ( 3.569 16.180 -13.318) 21.258 13.893 ( -4.256 8.894 3.138) 10.347======================= Grid point 357 (69/140) =======================q-point: ( 0.46 0.08 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( 5.133 -0.335 -0.516) 5.170 1.997 ( -2.127 -1.073 -0.936) 2.560 2.431 ( 14.418 9.235 -9.206) 19.440 2.714 ( -13.820 8.696 -14.556) 21.875 4.163 ( 8.650 4.099 -0.314) 9.578 4.288 ( -3.548 2.129 3.872) 5.667 4.475 ( 9.356 -3.662 7.604) 12.600 4.632 ( -5.032 0.527 13.509) 14.425 5.146 ( 9.970 1.617 -3.219) 10.601 5.343 ( -10.718 -7.883 -7.688) 15.366 5.990 ( 8.193 0.952 0.520) 8.265 6.235 ( -16.557 3.919 -4.581) 17.621 10.301 ( 24.477 -30.800 4.375) 39.584 10.721 ( -13.623 -23.633 3.047) 27.448 10.807 ( -3.954 -11.230 2.263) 12.119 10.878 ( -8.388 -8.765 3.059) 12.512 13.728 ( 4.284 14.686 -6.889) 16.778 13.812 ( -4.275 12.294 -1.330) 13.084======================= Grid point 366 (70/140) =======================q-point: ( 0.15 0.15 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( 10.884 10.884 12.416) 19.776 1.378 ( 3.000 3.000 12.286) 12.998 2.178 ( 10.128 10.128 -5.407) 15.310 2.867 ( 15.250 15.250 14.011) 25.719 2.930 ( 15.108 15.108 -7.654) 22.696 3.525 ( 1.165 1.165 -7.669) 7.844 4.492 ( 3.826 3.826 -4.799) 7.233 5.028 ( -1.795 -1.795 6.189) 6.689 5.326 ( -0.471 -0.471 16.274) 16.287 5.800 ( -0.355 -0.355 2.126) 2.185 5.975 ( -3.171 -3.171 -4.732) 6.519 7.186 ( 2.110 2.110 13.900) 14.217 7.887 ( -8.979 -8.979 12.234) 17.633 11.019 ( -12.981 -12.981 -6.710) 19.546 11.477 ( -13.335 -13.335 -0.564) 18.867 11.765 ( -1.930 -1.930 -3.095) 4.126 13.571 ( 17.287 17.287 -22.864) 33.474 14.337 ( -9.714 -9.714 3.268) 14.122======================= Grid point 367 (71/140) =======================q-point: ( 0.23 0.15 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( 7.648 6.060 8.683) 13.062 1.550 ( 14.274 3.524 9.508) 17.509 2.307 ( 2.992 5.268 -5.035) 7.878 3.096 ( 11.630 22.288 -0.881) 25.156 3.327 ( 20.049 8.627 -0.563) 21.833 3.634 ( 9.777 -6.015 -7.071) 13.482 4.464 ( -5.617 -0.868 -3.040) 6.446 4.969 ( -3.413 0.796 20.367) 20.666 5.278 ( -3.742 3.268 5.750) 7.599 5.769 ( -4.290 9.737 -1.000) 10.687 5.874 ( -6.219 -7.436 -0.166) 9.695 7.113 ( -6.694 8.842 6.256) 12.733 8.032 ( 18.979 -36.622 10.526) 42.570 10.767 ( -12.273 -16.625 -4.563) 21.162 11.195 ( -15.242 -16.595 0.668) 22.543 11.628 ( -12.445 -8.708 -0.628) 15.202 13.822 ( 9.001 16.717 -19.219) 27.015 14.179 ( -5.900 0.422 2.588) 6.457======================= Grid point 368 (72/140) =======================q-point: ( 0.31 0.15 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 10.002 3.132 3.079) 10.924 1.824 ( 12.786 5.321 7.521) 15.759 2.326 ( 0.190 4.555 -3.995) 6.061 3.251 ( 2.286 17.793 -8.816) 19.989 3.660 ( 14.629 0.416 -1.452) 14.707 3.888 ( 15.162 -2.583 -4.716) 16.088 4.368 ( -1.826 0.258 1.176) 2.187 4.890 ( -4.785 3.751 22.279) 23.094 5.212 ( -2.823 6.532 -1.301) 7.234 5.604 ( -11.679 1.082 -6.558) 13.438 5.796 ( -1.338 -5.675 8.581) 10.375 6.954 ( -10.750 5.456 -0.071) 12.056 8.481 ( 25.654 -44.274 8.686) 51.901 10.562 ( -8.609 -20.111 -1.650) 21.938 10.904 ( -14.293 -19.462 1.581) 24.198 11.297 ( -20.787 -15.312 0.729) 25.828 13.943 ( 4.070 18.000 -16.648) 24.854 14.114 ( -1.163 7.707 3.795) 8.669======================= Grid point 369 (73/140) =======================q-point: ( 0.38 0.15 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.800 ( 8.900 2.279 -0.460) 9.199 2.002 ( 4.346 4.103 3.522) 6.938 2.382 ( 7.443 6.408 -3.337) 10.373 3.165 ( -10.078 13.109 -10.074) 19.362 3.937 ( 14.731 -5.642 -2.775) 16.016 4.157 ( 11.692 2.220 -3.044) 12.283 4.401 ( 3.080 3.123 1.798) 4.740 4.795 ( -5.108 6.204 18.461) 20.135 5.165 ( -2.094 -0.386 -2.488) 3.275 5.375 ( -10.284 -0.785 -4.268) 11.162 5.827 ( 4.796 -4.498 5.918) 8.846 6.675 ( -17.608 4.696 -3.236) 18.508 8.999 ( 27.480 -46.545 6.906) 54.491 10.414 ( -8.836 -27.045 2.006) 28.522 10.648 ( -11.613 -20.288 1.309) 23.413 10.882 ( -19.441 -18.533 1.692) 26.913 14.005 ( 2.801 18.539 -11.716) 22.109 14.108 ( -0.136 12.404 2.274) 12.611======================= Grid point 370 (74/140) =======================q-point: ( 0.46 0.15 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.937 ( 5.214 2.069 -1.446) 5.793 2.009 ( -2.259 2.290 -0.469) 3.251 2.613 ( 14.861 8.491 -4.108) 17.602 2.912 ( -15.056 10.233 -7.421) 19.659 4.225 ( 13.287 -1.791 -5.185) 14.375 4.335 ( 5.047 4.094 1.222) 6.612 4.428 ( 2.130 1.349 -0.384) 2.551 4.631 ( -12.614 -1.772 9.728) 16.027 5.163 ( 2.703 -2.774 -1.043) 4.011 5.239 ( -4.639 2.417 2.296) 5.713 5.994 ( 12.711 -0.619 0.303) 12.729 6.309 ( -18.827 3.091 -3.253) 19.354 9.541 ( 28.210 -44.790 5.418) 53.210 10.072 ( -25.318 -39.441 4.269) 47.062 10.541 ( 0.606 -17.523 1.552) 17.602 10.624 ( -7.825 -17.642 2.300) 19.436 14.057 ( 2.445 17.676 -6.108) 18.861 14.095 ( -1.357 15.610 -1.396) 15.731======================= Grid point 380 (75/140) =======================q-point: ( 0.23 0.23 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.555 ( 6.456 6.456 4.103) 10.010 1.718 ( 12.751 12.751 12.000) 21.660 2.372 ( 1.257 1.257 -4.571) 4.904 3.493 ( 13.227 13.227 5.339) 19.453 3.495 ( 7.351 7.351 -6.563) 12.294 3.630 ( 9.844 9.844 -11.373) 17.976 4.412 ( -3.288 -3.288 -0.668) 4.698 4.975 ( 0.096 0.096 23.935) 23.935 5.233 ( -5.223 -5.223 -0.416) 7.399 5.673 ( -11.632 -11.632 1.283) 16.500 6.001 ( 8.007 8.007 -5.698) 12.676 7.267 ( 0.363 0.363 9.480) 9.493 7.470 ( -12.478 -12.478 7.480) 19.166 10.434 ( -17.019 -17.019 -1.900) 24.144 10.848 ( -18.336 -18.336 1.659) 25.984 11.356 ( -19.293 -19.293 0.249) 27.286 14.085 ( 10.488 10.488 -13.764) 20.235 14.212 ( 2.868 2.868 -0.613) 4.102======================= Grid point 381 (76/140) =======================q-point: ( 0.31 0.23 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 9.161 6.894 1.282) 11.536 1.974 ( 11.933 9.898 10.816) 18.904 2.377 ( 0.467 0.733 -3.443) 3.551 3.558 ( -3.634 8.376 0.288) 9.135 3.608 ( 6.222 -0.352 -4.792) 7.862 3.961 ( 17.713 7.689 -10.268) 21.870 4.405 ( 3.718 4.499 1.663) 6.069 4.971 ( -0.676 4.387 21.818) 22.265 5.101 ( -8.726 -12.348 -11.981) 19.291 5.485 ( -6.144 -12.287 6.765) 15.312 5.991 ( -7.228 19.793 -0.632) 21.081 7.038 ( -13.278 2.443 1.665) 13.603 7.658 ( 18.869 -37.970 10.257) 43.623 10.120 ( -15.379 -24.780 1.120) 29.186 10.512 ( -15.871 -20.140 1.415) 25.681 10.904 ( -26.000 -25.065 0.544) 36.119 14.243 ( 6.110 12.623 -10.758) 17.675 14.280 ( 3.796 9.054 -0.426) 9.827======================= Grid point 382 (77/140) =======================q-point: ( 0.38 0.23 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.885 ( 8.205 6.326 -0.637) 10.380 2.108 ( 1.173 6.496 4.983) 8.271 2.467 ( 10.040 2.309 1.090) 10.360 3.371 ( -13.966 6.398 -0.061) 15.362 3.792 ( 12.588 -7.398 -2.771) 14.862 4.265 ( 13.588 7.523 -10.311) 18.643 4.509 ( 4.242 7.891 -1.477) 9.080 4.831 ( -14.137 -9.644 1.711) 17.198 5.036 ( 4.128 1.489 2.991) 5.311 5.425 ( -2.144 -3.757 5.932) 7.342 5.866 ( -1.929 12.194 5.265) 13.421 6.742 ( -18.257 1.813 -1.866) 18.441 8.100 ( 26.089 -43.907 8.862) 51.836 9.797 ( -20.458 -34.212 4.242) 40.087 10.240 ( -11.622 -22.435 -0.254) 25.268 10.436 ( -19.159 -27.627 1.113) 33.639 14.331 ( 3.301 14.708 -9.758) 17.956 14.349 ( 3.042 12.060 1.549) 12.534======================= Grid point 383 (78/140) =======================q-point: ( 0.46 0.23 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.008 ( 4.593 5.111 -0.771) 6.914 2.078 ( -2.896 4.581 0.626) 5.455 2.732 ( 16.137 3.356 2.870) 16.730 3.061 ( -17.146 4.344 1.469) 17.749 4.089 ( 17.583 -9.097 -3.685) 20.137 4.432 ( -14.832 -5.670 -7.867) 17.721 4.483 ( 8.166 8.121 -7.111) 13.535 4.603 ( -5.547 4.967 1.680) 7.633 5.178 ( 9.038 5.226 4.773) 11.479 5.339 ( -6.826 5.085 5.452) 10.108 5.988 ( 13.926 1.513 3.639) 14.473 6.347 ( -21.154 1.126 -0.583) 21.192 8.656 ( 30.929 -44.465 6.753) 54.583 9.274 ( -31.569 -41.173 5.290) 52.152 10.118 ( -0.598 -26.327 0.342) 26.336 10.190 ( -7.634 -26.955 1.089) 28.036 14.378 ( 1.503 15.029 -5.185) 15.969 14.387 ( 0.709 14.047 -1.285) 14.123======================= Grid point 394 (79/140) =======================q-point: ( 0.31 0.31 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.868 ( 9.099 9.099 0.354) 12.873 2.178 ( 9.538 9.538 12.528) 18.409 2.371 ( -0.271 -0.271 -2.064) 2.099 3.555 ( 0.591 0.591 -0.434) 0.942 3.626 ( -5.686 -5.686 5.083) 9.513 4.175 ( 13.391 13.391 -15.518) 24.484 4.547 ( 9.175 9.175 -0.156) 12.976 4.817 ( -15.336 -15.336 -17.043) 27.584 5.062 ( 4.755 4.755 18.311) 19.507 5.301 ( -4.889 -4.889 8.906) 11.275 6.297 ( 6.735 6.735 -2.870) 9.947 6.981 ( -11.231 -11.231 6.721) 17.247 7.171 ( -5.144 -5.144 9.281) 11.792 9.633 ( -24.660 -24.660 3.605) 35.060 10.141 ( -18.079 -18.079 -0.141) 25.568 10.345 ( -31.416 -31.416 0.403) 44.431 14.435 ( 7.927 7.927 1.551) 11.317 14.452 ( 7.887 7.887 -10.362) 15.225======================= Grid point 395 (80/140) =======================q-point: ( 0.38 0.31 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.032 ( 6.921 8.302 0.668) 10.829 2.239 ( -2.493 6.810 6.832) 9.964 2.471 ( 10.830 -1.895 5.734) 12.400 3.397 ( -14.893 -2.755 7.154) 16.750 3.671 ( 9.914 -4.706 0.598) 10.991 4.437 ( 13.084 9.121 -14.416) 21.499 4.530 ( -13.363 -12.015 -13.218) 22.308 4.721 ( 6.684 9.039 -2.722) 11.567 5.164 ( 6.225 8.111 11.981) 15.750 5.304 ( 4.199 -5.140 6.000) 8.947 6.205 ( -9.933 19.856 4.834) 22.722 6.743 ( -15.017 -1.404 -0.033) 15.082 7.359 ( 20.728 -31.472 10.354) 39.081 9.152 ( -27.092 -31.059 5.034) 41.521 9.742 ( -22.773 -31.872 -0.538) 39.176 9.847 ( -15.974 -29.350 -0.668) 33.422 14.562 ( 5.084 9.677 0.856) 10.965 14.572 ( 4.567 10.106 -7.401) 13.333======================= Grid point 396 (81/140) =======================q-point: ( 0.46 0.31 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( 2.945 6.290 2.766) 7.476 2.176 ( -3.101 5.371 4.573) 7.705 2.739 ( 16.196 -2.444 7.951) 18.207 3.074 ( -17.682 -2.571 7.962) 19.562 3.928 ( 15.626 -6.774 -1.307) 17.081 4.242 ( -15.904 -9.965 -6.294) 19.795 4.678 ( 9.830 10.832 -11.793) 18.790 4.783 ( -0.853 11.084 -6.664) 12.961 5.310 ( 7.603 6.974 5.909) 11.889 5.383 ( 1.311 -0.026 3.293) 3.545 6.122 ( 4.595 12.896 7.982) 15.847 6.388 ( -19.462 4.452 2.673) 20.143 7.873 ( 31.044 -35.415 7.088) 47.626 8.529 ( -35.259 -34.505 5.354) 49.623 9.507 ( -1.777 -36.806 -0.279) 36.850 9.599 ( -9.690 -33.342 -1.101) 34.739 14.629 ( 1.776 10.745 -1.290) 10.967 14.631 ( 1.481 10.970 -3.900) 11.736======================= Grid point 408 (82/140) =======================q-point: ( 0.38 0.38 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.174 ( 5.424 5.424 4.754) 9.025 2.352 ( 0.353 0.353 17.511) 17.518 2.437 ( 4.600 4.600 0.790) 6.553 3.261 ( -11.727 -11.727 10.652) 19.711 3.668 ( 5.309 5.309 2.171) 7.815 4.292 ( -10.656 -10.656 -9.094) 17.601 4.655 ( 12.049 12.049 -13.955) 22.026 4.901 ( 7.817 7.817 -6.457) 12.803 5.282 ( 3.356 3.356 4.338) 6.430 5.325 ( 7.743 7.743 8.695) 13.983 6.510 ( 4.388 4.388 1.166) 6.314 6.736 ( 0.613 0.613 3.944) 4.039 6.929 ( -5.896 -5.896 11.162) 13.932 8.614 ( -26.056 -26.056 4.174) 37.084 9.042 ( -33.827 -33.827 1.366) 47.859 9.340 ( -24.385 -24.385 -3.586) 34.672 14.717 ( 6.182 6.182 0.037) 8.743 14.727 ( 5.891 5.891 -4.991) 9.712======================= Grid point 409 (83/140) =======================q-point: ( 0.46 0.38 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.242 ( 2.283 5.988 10.512) 12.311 2.290 ( -3.142 6.532 14.258) 15.995 2.664 ( 15.137 -4.222 7.319) 17.335 2.977 ( -16.338 -7.320 10.540) 20.775 3.839 ( 11.257 -2.453 1.242) 11.588 4.074 ( -12.152 -7.797 -2.889) 14.724 4.892 ( 10.210 10.999 -12.612) 19.603 4.988 ( 0.382 9.156 -9.606) 13.276 5.395 ( 6.724 3.448 2.313) 7.902 5.445 ( 2.922 6.401 3.842) 8.017 6.457 ( -2.014 19.770 7.596) 21.275 6.552 ( -10.798 12.692 5.866) 17.666 7.299 ( 30.580 -23.138 5.931) 38.803 7.980 ( -37.712 -20.610 3.648) 43.131 8.714 ( 0.278 -43.767 -0.091) 43.768 8.917 ( -17.976 -36.210 -3.098) 40.545 14.799 ( 2.211 6.696 -1.211) 7.155 14.802 ( 1.848 6.629 -2.780) 7.422======================= Grid point 422 (84/140) =======================q-point: ( 0.46 0.46 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.355 ( 5.267 5.267 20.342) 21.663 2.402 ( 2.423 2.423 28.313) 28.519 2.632 ( 3.436 3.436 0.264) 4.867 2.797 ( -10.626 -10.626 8.394) 17.213 3.834 ( 2.227 2.227 2.275) 3.885 3.928 ( -6.932 -6.932 0.946) 9.849 5.073 ( 6.335 6.335 -12.185) 15.124 5.108 ( 2.638 2.638 -11.085) 11.697 5.506 ( 6.456 6.456 1.210) 9.211 5.552 ( 2.854 2.854 1.839) 4.436 6.710 ( 6.723 6.723 8.338) 12.646 6.804 ( -0.830 -0.830 10.609) 10.674 7.163 ( 21.676 21.676 0.748) 30.663 7.784 ( -13.660 -13.660 -2.442) 19.471 7.907 ( -21.107 -21.107 2.420) 29.948 8.247 ( -30.660 -30.660 -3.064) 43.468 14.886 ( 2.312 2.312 -1.396) 3.555 14.888 ( 2.176 2.176 -1.873) 3.602======================= Grid point 507 (85/140) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( 0.000 0.000 13.213) 13.213 0.998 ( 0.000 0.000 13.213) 13.213 2.272 ( 0.000 0.000 -0.068) 0.068 2.272 ( 0.000 0.000 -0.068) 0.068 2.542 ( 0.000 0.000 35.875) 35.875 3.345 ( 0.000 0.000 -7.745) 7.745 3.345 ( -0.000 -0.000 -7.745) 7.745 4.716 ( -0.000 -0.000 -17.608) 17.608 5.545 ( 0.000 0.000 -15.033) 15.033 5.545 ( -0.000 -0.000 -15.033) 15.033 6.004 ( 0.000 0.000 30.936) 30.936 8.599 ( 0.000 0.000 13.323) 13.323 8.599 ( 0.000 0.000 13.323) 13.323 10.829 ( 0.000 0.000 0.111) 0.111 11.365 ( 0.000 0.000 -7.616) 7.616 11.939 ( -0.000 -0.000 -2.702) 2.702 11.939 ( -0.000 -0.000 -2.702) 2.702 15.216 ( 0.000 0.000 0.432) 0.432======================= Grid point 508 (86/140) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 9.440 0.000 11.057) 14.539 1.179 ( 16.192 0.000 11.079) 19.620 2.132 ( -7.741 0.000 9.090) 11.939 2.264 ( -0.789 0.000 -0.048) 0.790 2.678 ( 11.366 0.000 18.553) 21.757 3.418 ( 7.440 0.000 -7.537) 10.591 3.581 ( 19.438 0.000 -5.264) 20.138 4.723 ( 0.204 0.000 -17.247) 17.248 5.579 ( 3.208 0.000 -14.599) 14.947 5.617 ( 4.772 0.000 -7.012) 8.482 6.053 ( 5.512 0.000 24.586) 25.196 8.081 ( -40.483 0.000 18.983) 44.713 8.679 ( 8.303 0.000 12.843) 15.293 11.216 ( 25.244 0.000 -2.337) 25.352 11.312 ( -4.559 0.000 -7.387) 8.680 11.916 ( -2.379 0.000 -2.552) 3.488 12.064 ( 13.665 0.000 -9.745) 16.784 15.061 ( -14.896 0.000 1.870) 15.013======================= Grid point 509 (87/140) =======================q-point: ( 0.15 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( 11.733 0.000 7.260) 13.798 1.492 ( 12.778 0.000 11.711) 17.332 2.119 ( 7.841 0.000 1.999) 8.091 2.241 ( -1.575 0.000 -0.045) 1.576 2.952 ( 16.540 0.000 11.199) 19.975 3.625 ( 13.518 0.000 -7.094) 15.267 3.947 ( 16.389 0.000 -4.193) 16.917 4.701 ( -2.856 0.000 -14.143) 14.428 5.622 ( -5.672 0.000 6.513) 8.636 5.647 ( 3.148 0.000 -13.337) 13.704 6.185 ( 5.681 0.000 15.986) 16.965 7.390 ( -26.217 0.000 18.314) 31.980 8.921 ( 16.435 0.000 11.427) 20.017 11.173 ( -7.928 0.000 -6.859) 10.483 11.535 ( 6.628 0.000 3.069) 7.304 11.847 ( -4.712 0.000 -2.106) 5.161 12.429 ( 20.237 0.000 -23.378) 30.921 14.703 ( -20.094 0.000 4.700) 20.636======================= Grid point 510 (88/140) =======================q-point: ( 0.23 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( 10.018 0.000 4.219) 10.870 1.655 ( 5.787 0.000 11.869) 13.205 2.203 ( -2.289 0.000 -0.111) 2.292 2.365 ( 13.276 0.000 -9.276) 16.196 3.306 ( 19.588 0.000 9.921) 21.958 3.928 ( 17.315 0.000 -6.754) 18.585 4.188 ( 8.544 0.000 -2.437) 8.885 4.620 ( -4.698 0.000 -7.559) 8.900 5.402 ( -15.058 0.000 10.926) 18.604 5.679 ( -0.289 0.000 -11.581) 11.584 6.227 ( -0.786 0.000 16.124) 16.144 7.068 ( -10.828 0.000 8.839) 13.977 9.305 ( 22.682 0.000 9.354) 24.535 11.023 ( -7.030 0.000 -5.324) 8.818 11.538 ( -5.271 0.000 3.738) 6.462 11.733 ( -7.083 0.000 -1.387) 7.218 12.756 ( 13.475 0.000 -24.984) 28.386 14.343 ( -16.109 0.000 6.683) 17.441======================= Grid point 511 (89/140) =======================q-point: ( 0.31 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.700 ( 7.711 0.000 2.195) 8.018 1.767 ( 6.475 0.000 6.127) 8.915 2.153 ( -2.895 0.000 -0.213) 2.903 2.516 ( 1.258 0.000 -16.691) 16.739 3.682 ( 17.882 0.000 8.209) 19.676 4.281 ( 18.706 0.000 -6.687) 19.866 4.313 ( 5.595 0.000 2.835) 6.272 4.553 ( -1.509 0.000 0.532) 1.601 5.126 ( -11.978 0.000 9.679) 15.400 5.628 ( -5.023 0.000 -9.907) 11.108 6.173 ( -4.568 0.000 12.720) 13.515 6.826 ( -15.901 0.000 0.873) 15.925 9.776 ( 25.243 0.000 7.159) 26.238 10.917 ( -3.613 0.000 -2.536) 4.414 11.370 ( -10.814 0.000 2.340) 11.064 11.570 ( -9.733 0.000 -0.430) 9.742 12.986 ( 11.078 0.000 -19.348) 22.295 14.080 ( -11.596 0.000 6.109) 13.107======================= Grid point 512 (90/140) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( 5.945 0.000 0.932) 6.018 1.915 ( 8.720 0.000 -2.092) 8.967 2.092 ( -3.434 0.000 -0.264) 3.444 2.441 ( -7.431 0.000 -19.668) 21.025 3.957 ( 10.490 0.000 3.786) 11.153 4.398 ( 0.921 0.000 4.361) 4.458 4.589 ( 5.935 0.000 9.108) 10.871 4.641 ( 18.156 0.000 -6.869) 19.412 4.962 ( -4.682 0.000 8.749) 9.923 5.486 ( -9.514 0.000 -8.651) 12.859 6.068 ( -5.562 0.000 6.880) 8.847 6.455 ( -20.883 0.000 -3.897) 21.243 10.260 ( 24.164 0.000 5.192) 24.715 10.886 ( 0.291 0.000 0.516) 0.593 11.165 ( -9.470 0.000 2.140) 9.709 11.351 ( -12.935 0.000 0.720) 12.955 13.203 ( 11.463 0.000 -12.344) 16.845 13.868 ( -10.733 0.000 3.106) 11.173======================= Grid point 513 (91/140) =======================q-point: ( 0.46 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.935 ( 4.778 0.000 0.199) 4.782 2.019 ( -4.009 0.000 -0.162) 4.013 2.094 ( 9.408 0.000 -10.382) 14.010 2.274 ( -9.127 0.000 -17.081) 19.366 4.134 ( 8.963 0.000 0.102) 8.964 4.312 ( -8.411 0.000 0.344) 8.418 4.758 ( 9.803 0.000 12.843) 16.157 4.903 ( -4.047 0.000 11.923) 12.591 4.976 ( 16.221 0.000 -7.240) 17.763 5.264 ( -13.282 0.000 -7.804) 15.405 5.996 ( -0.493 0.000 0.996) 1.111 6.106 ( -12.698 0.000 -3.591) 13.196 10.699 ( 20.839 0.000 3.504) 21.131 10.923 ( 3.377 0.000 2.433) 4.162 11.014 ( -6.143 0.000 2.701) 6.711 11.064 ( -16.765 0.000 2.030) 16.888 13.429 ( 11.721 0.000 -6.326) 13.320 13.654 ( -11.378 0.000 -1.238) 11.445======================= Grid point 521 (92/140) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 6.990 6.990 12.269) 15.756 1.353 ( 13.232 13.232 8.438) 20.527 1.989 ( -6.432 -6.432 6.563) 11.216 2.412 ( 7.119 7.119 -1.384) 10.162 2.744 ( 7.987 7.987 18.078) 21.317 3.334 ( -0.326 -0.326 -8.682) 8.694 3.868 ( 19.212 19.212 -4.316) 27.511 4.746 ( 1.954 1.954 -17.154) 17.375 5.532 ( -0.748 -0.748 -7.469) 7.543 5.756 ( 7.388 7.388 -9.663) 14.232 6.066 ( 2.146 2.146 22.334) 22.539 7.948 ( -20.356 -20.356 21.286) 35.803 8.461 ( -6.880 -6.880 12.113) 15.536 11.249 ( -5.951 -5.951 -6.981) 10.935 11.466 ( 17.000 17.000 -0.056) 24.042 11.815 ( -6.375 -6.375 -2.650) 9.398 12.282 ( 18.421 18.421 -16.369) 30.767 14.927 ( -12.911 -12.911 2.797) 18.471======================= Grid point 522 (93/140) =======================q-point: ( 0.15 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( 11.975 4.326 10.509) 16.509 1.565 ( 6.606 4.203 10.442) 13.051 1.994 ( 7.328 -2.358 -1.490) 7.840 2.501 ( 3.686 16.990 -1.407) 17.442 2.990 ( 16.117 4.215 12.372) 20.751 3.436 ( 10.023 -10.044 -8.191) 16.383 4.195 ( 13.038 14.889 -3.997) 20.190 4.778 ( 1.155 8.257 -13.597) 15.950 5.523 ( -1.912 -4.250 -2.371) 5.229 5.791 ( -3.720 7.438 -2.010) 8.556 6.146 ( 4.155 -3.776 15.051) 16.064 7.436 ( -23.566 4.578 17.930) 29.963 8.577 ( 14.458 -29.162 11.186) 34.418 11.100 ( -8.672 -7.192 -5.799) 12.671 11.617 ( -4.515 0.842 1.394) 4.800 11.746 ( 1.436 -3.409 0.251) 3.707 12.678 ( 19.475 20.762 -24.731) 37.709 14.618 ( -17.225 -8.120 4.813) 19.642======================= Grid point 523 (94/140) =======================q-point: ( 0.23 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( 9.188 2.980 9.342) 13.438 1.659 ( 5.565 0.537 7.127) 9.058 2.149 ( 5.213 0.060 -3.391) 6.219 2.601 ( 6.365 17.949 -6.632) 20.166 3.335 ( 18.929 2.928 8.815) 21.085 3.686 ( 14.882 -14.104 -6.330) 21.458 4.347 ( 3.032 5.734 -3.786) 7.510 4.805 ( 2.214 18.282 -5.754) 19.293 5.385 ( -12.191 -1.846 6.601) 13.986 5.689 ( -5.447 0.785 -5.483) 7.768 6.175 ( -0.884 -5.363 13.959) 14.980 7.117 ( -11.882 5.223 8.890) 15.732 8.946 ( 22.526 -32.702 9.066) 40.731 10.938 ( -7.498 -8.457 -3.832) 11.934 11.452 ( -10.474 -10.404 -0.004) 14.763 11.717 ( -5.938 -0.276 2.080) 6.298 12.986 ( 12.592 19.874 -24.175) 33.734 14.316 ( -13.077 -2.342 6.325) 14.714======================= Grid point 524 (95/140) =======================q-point: ( 0.31 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.690 ( 5.729 -1.934 5.935) 8.473 1.812 ( 8.791 6.240 2.707) 11.115 2.178 ( -1.186 2.488 -2.084) 3.455 2.679 ( 0.064 15.305 -13.612) 20.483 3.697 ( 17.205 1.022 6.525) 18.430 3.986 ( 15.616 -14.938 -3.966) 21.971 4.378 ( 1.920 0.783 0.555) 2.146 4.862 ( 3.277 22.059 0.119) 22.301 5.145 ( -10.255 1.721 8.692) 13.553 5.563 ( -8.129 -6.022 -7.342) 12.500 6.125 ( -4.039 -5.271 10.887) 12.753 6.864 ( -15.754 3.965 1.138) 16.285 9.418 ( 25.476 -33.332 6.876) 42.513 10.826 ( -3.759 -9.258 -1.125) 10.056 11.236 ( -11.263 -13.142 0.272) 17.310 11.521 ( -13.577 -5.511 1.369) 14.717 13.200 ( 10.231 18.981 -18.329) 28.300 14.110 ( -8.730 3.205 5.564) 10.837======================= Grid point 525 (96/140) =======================q-point: ( 0.38 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( 5.741 -2.287 0.814) 6.233 1.959 ( 5.062 4.942 0.238) 7.078 2.153 ( 0.695 5.930 -3.963) 7.166 2.602 ( -7.022 15.107 -15.249) 22.585 3.965 ( 10.455 0.333 2.505) 10.757 4.285 ( 14.809 -13.509 0.846) 20.063 4.419 ( 0.679 -0.548 1.824) 2.022 4.920 ( 2.164 11.101 5.482) 12.568 5.045 ( 0.579 10.813 6.818) 12.797 5.374 ( -10.643 -10.346 -8.067) 16.893 6.037 ( -4.198 -3.576 5.896) 8.073 6.505 ( -20.117 4.877 -3.461) 20.987 9.913 ( 25.108 -32.765 5.077) 41.590 10.793 ( 0.163 -9.823 1.420) 9.927 11.034 ( -9.372 -14.226 0.986) 17.064 11.216 ( -17.255 -12.215 1.662) 21.206 13.398 ( 10.332 17.565 -11.613) 23.455 13.952 ( -8.112 8.072 2.685) 11.755======================= Grid point 526 (97/140) =======================q-point: ( 0.46 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.901 ( 4.192 -1.945 -1.879) 4.988 1.968 ( -2.591 -1.121 -2.178) 3.566 2.261 ( 8.783 12.749 -7.529) 17.215 2.440 ( -9.180 14.691 -12.192) 21.183 4.142 ( 8.941 0.551 -1.235) 9.043 4.316 ( -7.941 0.213 -0.555) 7.963 4.607 ( 15.714 -10.877 4.349) 19.600 4.876 ( -9.492 -2.389 9.614) 13.719 5.123 ( 5.690 8.777 1.362) 10.548 5.214 ( -4.657 -2.771 -4.504) 7.046 6.001 ( 1.813 0.245 0.683) 1.953 6.154 ( -14.106 4.573 -3.372) 15.208 10.382 ( 23.089 -30.217 3.682) 38.206 10.783 ( -13.124 -23.030 3.003) 26.677 10.848 ( -1.962 -11.304 1.813) 11.615 10.933 ( -8.071 -9.291 2.391) 12.537 13.598 ( 10.091 15.367 -5.962) 19.327 13.785 ( -9.163 12.192 -1.288) 15.306======================= Grid point 535 (98/140) =======================q-point: ( 0.15 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 10.798 10.798 11.936) 19.382 1.588 ( -0.361 -0.361 9.402) 9.416 2.077 ( 8.150 8.150 -5.130) 12.616 2.803 ( 12.586 12.586 -5.292) 18.569 3.142 ( 12.223 12.223 13.329) 21.828 3.344 ( 1.115 1.115 -9.815) 9.940 4.380 ( 4.117 4.117 -5.429) 7.960 4.995 ( 11.954 11.954 -6.925) 18.269 5.445 ( -4.673 -4.673 -3.057) 7.282 5.859 ( -2.008 -2.008 2.217) 3.603 6.068 ( -3.130 -3.130 12.372) 13.140 7.501 ( -2.878 -2.878 16.558) 17.051 8.096 ( -11.512 -11.512 8.734) 18.476 10.919 ( -10.636 -10.636 -3.365) 15.414 11.445 ( -12.648 -12.648 -2.352) 18.041 11.776 ( -0.594 -0.594 4.471) 4.549 13.085 ( 19.098 19.098 -25.331) 37.028 14.432 ( -9.765 -9.765 5.299) 14.791======================= Grid point 536 (99/140) =======================q-point: ( 0.23 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 2.232 0.432 6.850) 7.217 1.743 ( 13.073 8.853 10.025) 18.702 2.210 ( 4.346 4.692 -4.683) 7.927 2.983 ( 6.533 20.342 -7.466) 22.632 3.404 ( 12.054 2.380 0.378) 12.293 3.505 ( 15.611 -2.346 -0.806) 15.807 4.395 ( -1.124 0.522 -3.687) 3.890 5.175 ( 5.842 15.697 1.371) 16.805 5.309 ( -9.103 -6.662 -2.172) 11.488 5.729 ( -9.852 4.730 1.221) 10.996 6.024 ( -2.194 -9.867 9.878) 14.133 7.273 ( -15.284 10.656 9.256) 20.805 8.224 ( 18.014 -37.930 8.668) 42.876 10.718 ( -9.502 -13.459 -0.573) 16.486 11.181 ( -14.255 -16.340 -1.785) 21.758 11.651 ( -12.308 -8.307 2.960) 15.142 13.390 ( 12.672 19.753 -22.126) 32.254 14.279 ( -5.585 -0.855 5.624) 7.972======================= Grid point 537 (100/140) =======================q-point: ( 0.31 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.671 ( 5.587 0.750 2.968) 6.371 1.979 ( 10.151 10.132 8.090) 16.466 2.243 ( 0.258 4.029 -4.163) 5.799 3.047 ( -0.552 21.303 -10.562) 23.784 3.653 ( 13.960 -6.786 -1.734) 15.619 3.823 ( 15.251 -0.728 -0.401) 15.273 4.393 ( 1.740 1.081 1.177) 2.362 5.101 ( -8.499 -5.387 -5.476) 11.456 5.256 ( -0.077 9.050 10.315) 13.723 5.511 ( -11.543 7.675 -1.575) 13.951 5.973 ( -2.831 -9.277 8.068) 12.617 6.971 ( -16.574 6.488 1.775) 17.887 8.644 ( 23.951 -43.011 7.577) 49.810 10.568 ( -5.804 -17.029 1.996) 18.101 10.907 ( -13.675 -19.743 -1.184) 24.046 11.321 ( -20.589 -15.612 1.634) 25.891 13.602 ( 9.770 20.547 -16.312) 27.995 14.205 ( -2.687 6.391 4.457) 8.242======================= Grid point 538 (101/140) =======================q-point: ( 0.38 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.792 ( 6.345 1.640 -0.317) 6.561 2.059 ( -2.137 4.935 1.691) 5.637 2.325 ( 9.307 11.137 -1.695) 14.612 2.961 ( -7.742 20.388 -9.918) 23.958 3.916 ( 12.220 -7.128 0.164) 14.147 4.097 ( 14.225 -3.666 -2.983) 14.989 4.425 ( -0.803 0.865 0.574) 1.313 5.028 ( 1.709 -8.027 -6.101) 10.226 5.112 ( -13.997 -0.345 10.150) 17.293 5.377 ( -2.369 14.416 2.670) 14.851 5.938 ( 0.060 -5.266 5.162) 7.375 6.617 ( -19.459 5.926 -2.522) 20.497 9.129 ( 25.869 -44.841 6.075) 52.123 10.474 ( -6.216 -24.412 3.936) 25.496 10.657 ( -11.496 -21.510 -0.561) 24.396 10.913 ( -18.982 -19.407 1.391) 27.182 13.782 ( 8.803 20.158 -10.307) 24.291 14.151 ( -3.302 11.682 1.965) 12.298======================= Grid point 539 (102/140) =======================q-point: ( 0.46 0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.901 ( 4.771 2.209 -2.101) 5.662 1.986 ( -4.262 2.781 -1.991) 5.465 2.542 ( 12.040 15.237 -2.770) 19.617 2.772 ( -11.229 18.126 -6.414) 22.266 4.127 ( 10.190 -3.350 -4.158) 11.504 4.309 ( -6.428 -1.041 -3.554) 7.418 4.421 ( 15.273 -6.904 -0.231) 16.763 4.767 ( -18.422 -8.643 3.251) 20.607 5.176 ( 9.149 2.929 3.020) 10.070 5.319 ( -4.866 7.870 4.817) 10.432 6.010 ( 8.039 1.071 1.278) 8.210 6.255 ( -16.695 5.165 -2.107) 17.602 9.642 ( 26.823 -43.395 4.641) 51.226 10.152 ( -24.586 -38.354 3.595) 45.699 10.575 ( 1.676 -18.328 1.696) 18.482 10.663 ( -7.605 -18.724 1.545) 20.269 13.941 ( 7.484 18.482 -5.310) 20.635 14.067 ( -5.433 15.650 -1.305) 16.618======================= Grid point 549 (103/140) =======================q-point: ( 0.23 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.626 ( 3.512 3.512 3.115) 5.862 1.962 ( 12.853 12.853 12.317) 21.957 2.283 ( 2.226 2.226 -4.247) 5.287 3.334 ( 13.548 13.548 -9.437) 21.358 3.427 ( 3.474 3.474 -8.734) 10.021 3.602 ( 9.302 9.302 5.277) 14.174 4.397 ( 0.349 0.349 -0.863) 0.994 5.103 ( -13.247 -13.247 -9.602) 21.052 5.357 ( 3.217 3.217 14.745) 15.431 5.805 ( -9.507 -9.507 8.917) 16.132 5.885 ( 6.504 6.504 -5.901) 10.928 7.485 ( -0.639 -0.639 11.813) 11.847 7.600 ( -13.607 -13.607 5.497) 20.014 10.444 ( -14.179 -14.179 2.659) 20.227 10.843 ( -17.987 -17.987 -1.977) 25.514 11.375 ( -19.763 -19.763 1.665) 27.998 13.721 ( 14.367 14.367 -18.427) 27.429 14.294 ( 2.180 2.180 4.769) 5.679======================= Grid point 550 (104/140) =======================q-point: ( 0.31 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( 6.964 5.439 0.952) 8.888 2.187 ( 6.247 10.918 9.249) 15.614 2.321 ( 5.394 3.727 -0.886) 6.616 3.461 ( -0.796 20.129 -8.564) 21.890 3.541 ( 8.766 -2.970 -3.730) 9.978 3.833 ( 13.110 -0.290 -2.215) 13.299 4.436 ( 3.572 3.810 1.381) 5.402 4.843 ( -11.855 -17.816 -12.644) 24.856 5.346 ( -3.877 3.198 15.987) 16.758 5.625 ( -7.524 -6.972 6.066) 11.917 5.966 ( 0.973 13.758 -1.891) 13.922 7.089 ( -20.231 5.092 3.173) 21.102 7.854 ( 18.836 -36.257 9.369) 41.918 10.181 ( -12.987 -22.316 4.966) 26.293 10.505 ( -16.392 -20.947 -2.172) 26.687 10.917 ( -26.155 -25.743 0.633) 36.704 13.960 ( 10.663 16.142 -13.571) 23.631 14.346 ( 2.692 7.713 3.386) 8.843======================= Grid point 551 (105/140) =======================q-point: ( 0.38 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.874 ( 7.110 6.721 -0.492) 9.796 2.165 ( -4.326 6.388 0.724) 7.749 2.537 ( 13.344 9.579 6.110) 17.526 3.339 ( -10.502 16.945 -3.467) 20.234 3.756 ( 12.486 -7.165 -0.800) 14.418 4.085 ( 13.292 0.943 -7.528) 15.305 4.440 ( -5.804 -1.089 -5.761) 8.250 4.721 ( -1.048 -14.336 -5.563) 15.414 5.245 ( -4.173 7.985 11.122) 14.313 5.519 ( -4.031 -2.806 3.579) 6.077 5.973 ( 1.458 11.822 5.267) 13.024 6.711 ( -19.440 3.475 -1.193) 19.784 8.270 ( 23.993 -41.850 8.052) 48.907 9.890 ( -20.112 -33.204 4.931) 39.132 10.230 ( -10.679 -23.467 -0.852) 25.797 10.449 ( -19.076 -28.522 0.238) 34.315 14.143 ( 8.267 16.731 -8.705) 20.592 14.381 ( 0.581 11.507 1.409) 11.608======================= Grid point 552 (106/140) =======================q-point: ( 0.46 0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 4.883 6.968 -1.000) 8.567 2.077 ( -4.436 6.648 -0.706) 8.023 2.807 ( 14.501 11.015 4.666) 18.798 3.091 ( -14.295 13.417 1.293) 19.648 4.007 ( 13.205 -7.329 -4.192) 15.674 4.255 ( -11.722 -6.014 -8.896) 15.897 4.361 ( 14.590 0.888 -5.287) 15.544 4.621 ( -10.728 -3.774 -0.099) 11.373 5.282 ( 7.250 6.901 5.010) 11.193 5.427 ( -6.244 2.669 3.482) 7.631 6.074 ( 9.617 6.457 4.820) 12.547 6.344 ( -17.479 4.280 0.293) 17.998 8.784 ( 28.854 -43.368 5.927) 52.426 9.371 ( -30.644 -40.595 4.317) 51.046 10.131 ( -0.068 -27.449 0.891) 27.463 10.204 ( -7.524 -28.512 0.287) 29.489 14.280 ( 5.729 16.012 -4.528) 17.598 14.362 ( -2.620 14.227 -1.190) 14.515======================= Grid point 563 (107/140) =======================q-point: ( 0.31 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( 8.750 8.750 0.181) 12.375 2.331 ( 1.502 1.502 -1.816) 2.794 2.441 ( 10.666 10.666 13.792) 20.439 3.538 ( 3.407 3.407 -1.164) 4.957 3.728 ( -2.490 -2.490 4.918) 6.049 3.867 ( 12.561 12.561 -15.431) 23.530 4.503 ( -14.927 -14.927 -14.295) 25.494 4.542 ( 6.196 6.196 -0.362) 8.771 5.388 ( 0.814 0.814 14.371) 14.417 5.458 ( -6.740 -6.740 6.803) 11.710 6.224 ( 8.811 8.811 -4.460) 13.235 7.091 ( -11.647 -11.647 4.429) 17.057 7.374 ( -4.939 -4.939 10.655) 12.741 9.731 ( -23.435 -23.435 6.235) 33.723 10.113 ( -19.357 -19.357 -2.888) 27.527 10.349 ( -31.460 -31.460 0.018) 44.491 14.231 ( 11.891 11.891 -10.215) 19.675 14.487 ( 6.420 6.420 2.292) 9.364======================= Grid point 564 (108/140) =======================q-point: ( 0.38 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.043 ( 7.966 10.221 0.394) 12.965 2.309 ( -2.890 8.228 1.140) 8.795 2.668 ( 12.501 3.637 13.081) 18.456 3.540 ( -12.183 3.225 6.722) 14.284 3.684 ( 9.232 -0.625 0.709) 9.280 4.150 ( 14.894 6.900 -14.348) 21.801 4.278 ( -8.651 -11.298 -11.734) 18.444 4.657 ( 4.095 4.512 -3.553) 7.053 5.380 ( -0.282 3.638 8.699) 9.433 5.406 ( 0.478 -3.483 4.930) 6.055 6.280 ( -1.308 16.678 2.579) 16.927 6.760 ( -17.426 2.264 1.579) 17.643 7.559 ( 17.948 -30.584 9.520) 36.717 9.254 ( -27.879 -31.097 5.138) 42.079 9.730 ( -20.034 -29.135 -0.693) 35.365 9.825 ( -18.228 -33.781 -1.529) 38.415 14.426 ( 8.330 12.458 -6.725) 16.427 14.583 ( 3.238 9.026 0.895) 9.631======================= Grid point 565 (109/140) =======================q-point: ( 0.46 0.31 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.164 ( 4.686 10.699 1.485) 11.775 2.242 ( -3.705 10.216 2.117) 11.072 2.939 ( 15.511 2.403 11.954) 19.730 3.254 ( -16.269 3.340 9.801) 19.285 3.899 ( 11.766 -3.323 -1.603) 12.330 4.112 ( -9.620 -6.678 -6.646) 13.465 4.440 ( 14.168 6.972 -12.031) 19.852 4.647 ( -5.956 5.310 -6.998) 10.614 5.408 ( 2.642 5.164 3.855) 6.965 5.431 ( 0.854 -0.817 1.691) 2.064 6.276 ( 3.275 14.094 7.226) 16.174 6.449 ( -13.829 7.488 3.232) 16.055 8.010 ( 28.097 -35.635 6.472) 45.839 8.627 ( -34.324 -35.132 4.315) 49.305 9.507 ( -2.785 -37.035 0.293) 37.140 9.573 ( -8.660 -35.602 -1.482) 36.670 14.554 ( 4.731 12.090 -3.578) 13.467 14.607 ( -0.764 10.900 -1.027) 10.975======================= Grid point 577 (110/140) =======================q-point: ( 0.38 0.38 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.242 ( 9.447 9.447 2.279) 13.552 2.453 ( 4.795 4.795 0.798) 6.827 2.720 ( 4.893 4.893 19.504) 20.695 3.498 ( -8.554 -8.554 12.827) 17.632 3.715 ( 5.610 5.610 2.603) 8.350 4.124 ( -5.125 -5.125 -7.875) 10.703 4.353 ( 13.086 13.086 -16.603) 24.863 4.757 ( 4.203 4.203 -7.979) 9.950 5.351 ( 1.231 1.231 2.792) 3.290 5.476 ( 3.332 3.332 6.429) 7.971 6.533 ( 7.525 7.525 1.017) 10.691 6.809 ( -0.789 -0.789 3.317) 3.500 7.152 ( -5.563 -5.563 10.817) 13.375 8.697 ( -28.137 -28.137 4.094) 40.002 9.064 ( -32.991 -32.991 0.804) 46.663 9.267 ( -25.022 -25.022 -3.637) 35.572 14.627 ( 8.262 8.262 -4.574) 12.548 14.722 ( 5.149 5.149 0.157) 7.283======================= Grid point 578 (111/140) =======================q-point: ( 0.46 0.38 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.386 ( 5.386 11.491 4.402) 13.433 2.462 ( -2.503 11.918 4.047) 12.833 2.932 ( 15.459 -1.548 18.574) 24.215 3.249 ( -15.774 -3.292 16.152) 22.816 3.866 ( 8.735 -0.509 1.523) 8.882 4.021 ( -6.583 -3.407 -2.413) 7.796 4.616 ( 12.462 10.460 -15.251) 22.300 4.775 ( -3.250 6.581 -11.843) 13.933 5.428 ( 5.615 2.372 1.181) 6.209 5.506 ( -1.090 4.702 2.385) 5.383 6.595 ( 1.289 17.495 6.108) 18.575 6.668 ( -7.281 16.059 5.521) 18.477 7.419 ( 26.056 -24.824 5.920) 36.472 8.046 ( -36.554 -23.620 2.870) 43.615 8.715 ( -2.970 -43.246 0.128) 43.348 8.858 ( -15.855 -37.176 -2.718) 40.507 14.746 ( 3.938 7.696 -2.581) 9.022 14.778 ( 0.624 6.624 -0.981) 6.725======================= Grid point 591 (112/140) =======================q-point: ( 0.46 0.46 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.579 ( 7.622 7.622 4.251) 11.587 2.639 ( 3.326 3.326 0.401) 4.721 2.955 ( 6.069 6.069 27.285) 28.603 3.129 ( -8.925 -8.925 22.986) 26.224 3.879 ( 2.159 2.159 2.205) 3.766 3.948 ( -4.263 -4.263 1.080) 6.125 4.800 ( 7.100 7.100 -15.496) 18.465 4.859 ( 1.152 1.152 -14.187) 14.280 5.524 ( 6.162 6.162 0.657) 8.739 5.582 ( 1.481 1.481 1.205) 2.416 6.867 ( 9.548 9.548 7.166) 15.287 7.005 ( -1.769 -1.769 9.261) 9.593 7.172 ( 19.504 19.504 0.219) 27.584 7.737 ( -17.242 -17.242 -2.250) 24.487 7.953 ( -21.196 -21.196 2.149) 30.053 8.193 ( -28.892 -28.892 -2.306) 40.925 14.850 ( 2.997 2.997 -1.737) 4.581 14.861 ( 1.864 1.864 -1.193) 2.894======================= Grid point 676 (113/140) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -0.000 -0.000 5.389) 5.389 1.186 ( 0.000 -0.000 5.389) 5.389 2.268 ( -0.000 -0.000 -0.232) 0.232 2.268 ( 0.000 -0.000 -0.232) 0.232 3.101 ( 0.000 0.000 18.540) 18.540 3.230 ( 0.000 0.000 -3.390) 3.390 3.230 ( 0.000 0.000 -3.390) 3.390 4.395 ( 0.000 0.000 -12.349) 12.349 5.342 ( 0.000 0.000 -5.470) 5.470 5.342 ( 0.000 -0.000 -5.470) 5.470 6.439 ( -0.000 -0.000 12.178) 12.178 8.779 ( -0.000 -0.000 4.816) 4.816 8.779 ( 0.000 0.000 4.816) 4.816 10.831 ( -0.000 0.000 0.044) 0.044 11.250 ( -0.000 -0.000 -3.488) 3.488 11.899 ( 0.000 0.000 -1.132) 1.132 11.899 ( 0.000 0.000 -1.132) 1.132 15.222 ( 0.000 -0.000 0.170) 0.170======================= Grid point 677 (114/140) =======================q-point: ( 0.08 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 6.903 0.000 4.621) 8.307 1.345 ( 14.921 0.000 4.990) 15.733 2.202 ( -6.004 0.000 0.761) 6.052 2.261 ( -0.713 0.000 -0.182) 0.736 2.948 ( -0.615 0.000 5.912) 5.944 3.307 ( 7.783 0.000 -3.268) 8.441 3.618 ( 23.546 0.000 7.458) 24.699 4.396 ( 0.032 0.000 -13.467) 13.467 5.382 ( 3.760 0.000 -5.339) 6.530 5.483 ( 12.020 0.000 -4.172) 12.723 6.434 ( -0.272 0.000 11.110) 11.113 8.326 ( -36.851 0.000 6.322) 37.389 8.853 ( 7.676 0.000 4.663) 8.981 11.197 ( -0.855 0.000 -2.563) 2.702 11.220 ( 26.324 0.000 0.190) 26.324 11.879 ( -2.157 0.000 -1.071) 2.408 11.917 ( 1.668 0.000 -4.488) 4.788 15.087 ( -13.086 0.000 0.696) 13.105======================= Grid point 678 (115/140) =======================q-point: ( 0.15 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( 9.082 0.000 3.117) 9.602 1.682 ( 17.276 0.000 6.475) 18.450 2.104 ( -2.358 0.000 -1.890) 3.023 2.239 ( -1.542 0.000 -0.104) 1.546 3.097 ( 14.363 0.000 2.801) 14.633 3.521 ( 13.924 0.000 -3.001) 14.244 4.018 ( 16.360 0.000 10.354) 19.362 4.400 ( 0.729 0.000 -15.302) 15.320 5.465 ( 4.182 0.000 -4.950) 6.480 5.657 ( 2.111 0.000 -0.372) 2.143 6.436 ( 0.370 0.000 7.627) 7.636 7.645 ( -29.296 0.000 6.974) 30.114 9.076 ( 15.229 0.000 4.204) 15.799 11.079 ( -6.902 0.000 -2.576) 7.367 11.691 ( 10.670 0.000 12.625) 16.530 11.816 ( -4.279 0.000 -0.889) 4.370 12.009 ( 12.466 0.000 -19.485) 23.132 14.769 ( -17.987 0.000 1.863) 18.083======================= Grid point 679 (116/140) =======================q-point: ( 0.23 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.591 ( 8.115 0.000 1.815) 8.316 1.903 ( 4.339 0.000 13.293) 13.983 2.153 ( 6.394 0.000 -12.187) 13.763 2.201 ( -2.328 0.000 -0.077) 2.330 3.446 ( 20.063 0.000 3.409) 20.351 3.830 ( 17.528 0.000 -2.781) 17.748 4.236 ( 7.077 0.000 7.183) 10.084 4.448 ( 4.625 0.000 -9.748) 10.789 5.518 ( -14.498 0.000 2.096) 14.649 5.519 ( 0.905 0.000 -4.387) 4.480 6.426 ( -2.100 0.000 4.887) 5.320 7.215 ( -17.588 0.000 4.699) 18.205 9.433 ( 21.177 0.000 3.507) 21.465 10.956 ( -5.194 0.000 -1.602) 5.436 11.645 ( -9.801 0.000 5.482) 11.229 11.712 ( -6.461 0.000 -0.596) 6.488 12.358 ( 18.855 0.000 -13.443) 23.156 14.439 ( -15.480 0.000 2.698) 15.713======================= Grid point 680 (117/140) =======================q-point: ( 0.31 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( 6.496 0.000 0.934) 6.563 1.931 ( 0.200 0.000 10.068) 10.070 2.150 ( -2.952 0.000 -0.092) 2.953 2.214 ( -1.725 0.000 -13.583) 13.692 3.808 ( 15.593 0.000 3.712) 16.028 4.185 ( 18.690 0.000 -2.702) 18.884 4.369 ( 7.467 0.000 2.193) 7.782 4.569 ( 7.844 0.000 0.770) 7.882 5.208 ( -14.915 0.000 0.518) 14.924 5.490 ( -4.016 0.000 -3.826) 5.547 6.336 ( -7.215 0.000 4.125) 8.311 6.848 ( -21.655 0.000 0.918) 21.675 9.875 ( 23.774 0.000 2.730) 23.930 10.891 ( -1.403 0.000 -0.430) 1.467 11.411 ( -12.712 0.000 1.441) 12.793 11.563 ( -8.954 0.000 -0.209) 8.956 12.706 ( 17.216 0.000 -8.089) 19.021 14.167 ( -13.083 0.000 2.425) 13.306======================= Grid point 681 (118/140) =======================q-point: ( 0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.845 ( 5.216 0.000 0.391) 5.231 1.936 ( 0.527 0.000 4.393) 4.425 2.088 ( -3.427 0.000 -0.105) 3.428 2.118 ( -6.392 0.000 -12.737) 14.251 4.019 ( 6.832 0.000 1.964) 7.109 4.452 ( -2.229 0.000 1.265) 2.563 4.543 ( 17.970 0.000 -2.746) 18.178 4.756 ( 10.927 0.000 6.325) 12.626 5.029 ( -1.813 0.000 -0.324) 1.841 5.365 ( -8.801 0.000 -3.386) 9.430 6.165 ( -9.452 0.000 2.905) 9.888 6.397 ( -22.883 0.000 -1.804) 22.954 10.333 ( 22.870 0.000 2.000) 22.957 10.899 ( 1.967 0.000 0.544) 2.040 11.193 ( -9.286 0.000 0.713) 9.313 11.361 ( -12.034 0.000 0.253) 12.036 13.031 ( 16.355 0.000 -4.763) 17.035 13.911 ( -13.555 0.000 1.187) 13.607======================= Grid point 682 (119/140) =======================q-point: ( 0.46 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( 4.387 0.000 0.082) 4.388 1.957 ( 1.853 0.000 -2.791) 3.351 2.013 ( -4.072 0.000 -8.714) 9.619 2.017 ( -3.853 0.000 -0.064) 3.854 4.134 ( 6.587 0.000 0.001) 6.587 4.301 ( -10.125 0.000 -0.763) 10.154 4.874 ( 15.901 0.000 -2.875) 16.159 4.957 ( 8.809 0.000 6.289) 10.823 5.052 ( -0.157 0.000 3.396) 3.399 5.154 ( -12.804 0.000 -3.081) 13.169 6.016 ( -4.560 0.000 0.943) 4.656 6.056 ( -10.111 0.000 -1.574) 10.233 10.748 ( 19.708 0.000 1.352) 19.754 10.958 ( 3.933 0.000 1.016) 4.062 11.050 ( -5.768 0.000 0.947) 5.845 11.092 ( -15.757 0.000 0.774) 15.776 13.341 ( 15.597 0.000 -2.441) 15.787 13.636 ( -14.784 0.000 -0.527) 14.793======================= Grid point 690 (120/140) =======================q-point: ( 0.08 0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( 6.761 6.761 5.293) 10.929 1.480 ( 12.335 12.335 3.839) 17.862 2.047 ( -8.454 -8.454 0.781) 11.982 2.392 ( 6.256 6.256 -0.621) 8.869 3.005 ( 4.977 4.977 6.641) 9.677 3.201 ( -1.060 -1.060 -4.007) 4.279 3.916 ( 20.657 20.657 8.163) 30.333 4.406 ( 1.390 1.390 -15.386) 15.511 5.395 ( 1.757 1.757 -4.232) 4.908 5.615 ( 10.746 10.746 -4.043) 15.726 6.416 ( -1.544 -1.544 10.320) 10.549 8.227 ( -18.690 -18.690 7.282) 27.417 8.623 ( -7.763 -7.763 4.298) 11.790 11.148 ( -5.038 -5.038 -2.883) 7.686 11.529 ( 24.722 24.722 4.375) 35.235 11.775 ( -6.404 -6.404 -1.183) 9.133 12.016 ( 6.305 6.305 -9.400) 12.957 14.966 ( -11.611 -11.611 1.090) 16.456======================= Grid point 691 (121/140) =======================q-point: ( 0.15 0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.494 ( 9.883 7.118 4.341) 12.930 1.746 ( 11.650 5.042 7.344) 14.665 1.938 ( -0.627 -7.249 -3.766) 8.193 2.471 ( 2.199 14.823 -1.075) 15.023 3.141 ( 10.670 4.390 1.903) 11.693 3.346 ( 13.373 -10.157 -0.611) 16.804 4.229 ( 8.579 10.281 7.864) 15.529 4.493 ( 9.275 13.109 -14.669) 21.750 5.428 ( 0.704 -2.595 -3.639) 4.524 5.767 ( 1.867 8.315 -0.977) 8.577 6.388 ( -1.270 -4.681 7.406) 8.853 7.688 ( -27.419 4.390 6.978) 28.631 8.729 ( 13.418 -29.903 4.109) 33.032 11.023 ( -7.201 -5.521 -2.024) 9.297 11.631 ( -8.157 -10.235 -0.242) 13.090 11.867 ( 4.427 7.708 11.934) 14.880 12.234 ( 18.252 19.555 -19.936) 33.361 14.688 ( -15.594 -7.764 1.996) 17.533======================= Grid point 692 (122/140) =======================q-point: ( 0.23 0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 9.205 8.814 2.977) 13.088 1.809 ( -0.587 -7.546 6.772) 10.156 2.076 ( 8.423 1.056 -3.575) 9.211 2.494 ( 0.304 18.719 -3.404) 19.028 3.427 ( 17.872 -3.366 0.377) 18.190 3.643 ( 16.141 -9.517 1.238) 18.778 4.304 ( 2.409 2.151 -0.587) 3.282 4.706 ( 10.451 22.889 -3.504) 25.405 5.378 ( -6.947 -7.074 -2.743) 10.287 5.672 ( -9.182 7.367 0.908) 11.807 6.355 ( -2.711 -7.133 4.583) 8.901 7.263 ( -18.224 5.077 4.598) 19.468 9.070 ( 20.968 -32.859 3.424) 39.129 10.894 ( -5.546 -6.273 -0.914) 8.423 11.449 ( -10.517 -13.993 -0.233) 17.506 11.793 ( -9.494 1.825 4.175) 10.531 12.605 ( 18.149 21.550 -12.502) 30.823 14.408 ( -12.734 -2.718 2.606) 13.279======================= Grid point 693 (123/140) =======================q-point: ( 0.31 0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( 0.933 -6.082 4.335) 7.527 1.852 ( 7.257 9.673 1.085) 12.141 2.141 ( -1.582 0.867 -1.396) 2.281 2.475 ( -2.621 19.462 -6.210) 20.596 3.783 ( 16.889 -4.412 1.695) 17.538 3.946 ( 15.363 -12.425 -0.119) 19.759 4.386 ( 5.941 0.784 0.179) 5.995 4.887 ( 8.474 22.861 1.739) 24.443 5.176 ( -11.144 -3.904 -2.385) 12.047 5.492 ( -9.493 0.725 -0.791) 9.553 6.266 ( -6.501 -7.064 3.604) 10.254 6.891 ( -21.244 4.359 1.082) 21.713 9.514 ( 24.067 -33.298 2.647) 41.170 10.822 ( -1.791 -7.202 0.220) 7.425 11.235 ( -11.004 -15.196 -0.203) 18.763 11.550 ( -14.722 -4.342 1.128) 15.390 12.934 ( 16.117 20.283 -7.658) 27.015 14.189 ( -10.264 2.515 2.223) 10.799======================= Grid point 694 (124/140) =======================q-point: ( 0.38 0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.828 ( 1.807 -4.784 1.343) 5.287 1.962 ( 1.775 8.183 -0.242) 8.377 2.081 ( -0.856 4.820 -2.688) 5.585 2.396 ( -5.177 19.448 -5.370) 20.829 4.009 ( 6.968 -1.330 1.463) 7.243 4.278 ( 18.575 -15.743 -0.672) 24.358 4.447 ( -2.857 -0.623 0.786) 3.028 5.014 ( 4.508 8.029 4.317) 10.169 5.095 ( 4.721 12.714 -1.524) 13.647 5.279 ( -12.516 -7.086 -1.705) 14.483 6.120 ( -7.670 -4.575 2.351) 9.235 6.456 ( -21.986 5.587 -1.381) 22.727 9.983 ( 23.968 -32.551 1.966) 40.471 10.821 ( 1.434 -8.312 1.022) 8.496 11.043 ( -8.699 -15.725 0.048) 17.971 11.241 ( -16.869 -11.555 0.700) 20.459 13.236 ( 14.979 18.379 -4.510) 24.135 13.989 ( -10.732 7.568 1.030) 13.172======================= Grid point 695 (125/140) =======================q-point: ( 0.46 0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.865 ( 1.998 -2.577 -1.184) 3.469 1.914 ( -3.297 -0.528 -2.603) 4.233 2.162 ( 6.250 14.894 -2.421) 16.333 2.284 ( -6.154 17.907 -3.734) 19.300 4.125 ( 6.658 -1.110 -0.435) 6.764 4.292 ( -10.052 -1.124 -1.100) 10.174 4.639 ( 18.086 -13.324 0.034) 22.464 4.971 ( -15.351 -7.532 1.001) 17.129 5.164 ( 5.436 4.257 1.856) 7.150 5.197 ( 2.638 10.371 1.202) 10.768 6.015 ( -1.663 0.016 0.569) 1.758 6.110 ( -12.080 5.162 -1.158) 13.188 10.433 ( 22.203 -29.825 1.417) 37.209 10.827 ( -16.049 -24.210 1.295) 29.076 10.872 ( 2.280 -9.713 0.627) 9.997 10.965 ( -7.865 -9.752 0.832) 12.556 13.514 ( 13.707 15.782 -2.308) 21.030 13.767 ( -12.267 12.154 -0.539) 17.277======================= Grid point 704 (126/140) =======================q-point: ( 0.15 0.15 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 10.967 10.967 5.411) 16.426 1.737 ( -3.884 -3.884 5.254) 7.601 1.985 ( 8.929 8.929 -3.741) 13.170 2.730 ( 10.753 10.753 -2.073) 15.347 3.193 ( 1.127 1.127 -4.612) 4.879 3.337 ( 10.134 10.134 5.616) 15.392 4.312 ( 1.382 1.382 -1.411) 2.410 4.859 ( 19.740 19.740 -4.949) 28.352 5.362 ( -4.980 -4.980 -3.126) 7.706 5.875 ( 0.776 0.776 0.014) 1.098 6.275 ( -6.189 -6.189 6.381) 10.831 7.746 ( -5.156 -5.156 7.105) 10.181 8.212 ( -12.833 -12.833 3.077) 18.408 10.883 ( -8.292 -8.292 -0.692) 11.747 11.404 ( -12.684 -12.684 -1.369) 17.989 11.911 ( -3.891 -3.891 7.184) 9.049 12.666 ( 22.306 22.306 -14.850) 34.866 14.511 ( -9.248 -9.248 2.312) 13.282======================= Grid point 705 (127/140) =======================q-point: ( 0.23 0.15 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.691 ( -0.539 -3.704 2.866) 4.714 1.900 ( 11.670 12.519 4.802) 17.776 2.141 ( 5.672 4.560 -2.035) 7.558 2.869 ( 3.784 19.002 -3.446) 19.679 3.313 ( 11.243 -5.054 -3.812) 12.903 3.594 ( 14.577 2.180 3.846) 15.233 4.337 ( 1.985 1.776 -1.834) 3.235 5.166 ( 7.475 17.839 0.007) 19.342 5.222 ( -5.554 -5.253 -4.617) 8.930 5.777 ( -9.835 3.064 1.836) 10.463 6.167 ( -4.908 -11.591 4.042) 13.220 7.417 ( -21.028 10.783 4.359) 24.030 8.347 ( 17.812 -38.147 3.504) 42.246 10.727 ( -7.248 -10.455 0.790) 12.746 11.144 ( -14.004 -17.209 -1.435) 22.233 11.719 ( -15.358 -10.036 2.865) 18.569 13.055 ( 17.766 22.716 -10.254) 30.607 14.361 ( -5.948 -1.407 2.365) 6.554======================= Grid point 706 (128/140) =======================q-point: ( 0.31 0.15 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( 2.862 -1.567 1.326) 3.522 2.109 ( 8.137 13.760 4.213) 16.532 2.180 ( 0.034 4.064 -1.904) 4.488 2.889 ( -1.603 22.303 -4.790) 22.868 3.599 ( 17.336 -10.063 -2.186) 20.164 3.852 ( 11.199 -1.170 1.604) 11.374 4.408 ( 4.846 1.709 0.405) 5.154 4.991 ( -9.963 -13.269 -3.717) 17.004 5.350 ( 5.703 20.992 0.895) 21.772 5.540 ( -13.897 4.515 2.240) 14.783 6.080 ( -4.169 -11.292 2.795) 12.358 7.006 ( -21.743 6.988 1.242) 22.872 8.752 ( 22.898 -41.755 3.101) 47.723 10.617 ( -3.984 -13.710 2.108) 14.431 10.873 ( -13.541 -21.462 -1.564) 25.425 11.350 ( -21.676 -16.439 0.951) 27.221 13.368 ( 14.844 22.407 -6.699) 27.700 14.268 ( -4.192 5.552 1.786) 7.183======================= Grid point 707 (129/140) =======================q-point: ( 0.38 0.15 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( 4.295 1.017 -0.056) 4.414 2.060 ( -6.492 3.810 -0.758) 7.565 2.327 ( 9.738 17.272 1.033) 19.855 2.816 ( -5.634 23.046 -4.293) 24.110 3.924 ( 12.331 -8.932 0.251) 15.228 4.055 ( 13.596 -5.447 -1.088) 14.687 4.424 ( -5.772 -2.050 -0.410) 6.139 4.921 ( 2.775 -13.551 -3.076) 14.170 5.254 ( -13.159 5.445 3.502) 14.665 5.426 ( 1.352 15.381 1.632) 15.526 6.014 ( -1.994 -4.764 2.275) 5.643 6.582 ( -21.073 6.640 -1.003) 22.117 9.216 ( 24.717 -43.497 2.461) 50.089 10.555 ( -5.981 -22.204 4.142) 23.365 10.625 ( -10.031 -22.804 -2.696) 25.059 10.932 ( -19.237 -20.326 0.474) 27.990 13.637 ( 12.916 21.169 -4.037) 25.125 14.178 ( -5.453 11.208 0.752) 12.487======================= Grid point 708 (130/140) =======================q-point: ( 0.46 0.15 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.867 ( 3.725 2.798 -1.044) 4.774 1.945 ( -4.833 3.665 -1.510) 6.250 2.512 ( 9.222 20.047 -0.509) 22.072 2.681 ( -8.023 22.118 -2.595) 23.671 4.074 ( 6.965 -4.753 -1.313) 8.534 4.243 ( -10.187 -4.310 -2.262) 11.290 4.413 ( 20.052 -9.289 -0.445) 22.104 4.788 ( -17.258 -10.287 0.003) 20.092 5.237 ( 9.278 4.922 2.074) 10.706 5.394 ( -5.148 7.546 2.206) 9.398 6.037 ( 5.151 2.961 1.105) 6.043 6.228 ( -14.545 6.449 -0.682) 15.925 9.707 ( 25.798 -42.425 1.820) 49.686 10.202 ( -24.270 -37.760 1.369) 44.908 10.600 ( 2.059 -18.694 0.768) 18.823 10.682 ( -7.128 -19.556 0.444) 20.819 13.867 ( 10.677 18.978 -2.070) 21.873 14.048 ( -8.029 15.694 -0.536) 17.636======================= Grid point 718 (131/140) =======================q-point: ( 0.23 0.23 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( 1.568 1.568 1.271) 2.556 2.152 ( 13.299 13.299 5.937) 19.722 2.221 ( 3.028 3.028 -1.783) 4.639 3.183 ( 11.948 11.948 -4.738) 17.549 3.303 ( 4.489 4.489 -3.591) 7.293 3.678 ( 6.414 6.414 2.194) 9.333 4.383 ( 3.100 3.100 -0.444) 4.407 4.952 ( -15.632 -15.632 -4.606) 22.582 5.550 ( 13.150 13.150 5.282) 19.333 5.789 ( -1.183 -1.183 -3.314) 3.712 5.938 ( -10.553 -10.553 3.812) 15.404 7.667 ( -1.571 -1.571 5.508) 5.940 7.674 ( -14.338 -14.338 1.978) 20.373 10.510 ( -11.353 -11.353 2.990) 16.331 10.790 ( -18.894 -18.894 -2.491) 26.836 11.407 ( -21.459 -21.459 1.170) 30.370 13.452 ( 18.178 18.178 -7.809) 26.867 14.362 ( 1.297 1.297 1.950) 2.677======================= Grid point 719 (132/140) =======================q-point: ( 0.31 0.23 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( 5.644 4.433 0.368) 7.186 2.234 ( -1.830 4.148 -0.748) 4.594 2.412 ( 13.131 14.047 5.399) 19.972 3.307 ( 1.232 19.955 -5.385) 20.705 3.475 ( 12.619 -2.159 -2.136) 12.979 3.829 ( 8.213 -1.525 0.479) 8.367 4.454 ( 2.568 2.835 0.423) 3.849 4.661 ( -11.329 -19.055 -5.146) 22.757 5.580 ( -7.522 3.572 7.871) 11.458 5.688 ( -8.247 1.309 0.121) 8.351 5.929 ( 7.248 3.567 -1.365) 8.192 7.140 ( -24.714 6.216 1.574) 25.532 7.992 ( 18.370 -34.755 4.030) 39.517 10.296 ( -11.352 -19.591 6.104) 23.451 10.432 ( -17.022 -22.750 -4.862) 28.826 10.926 ( -26.841 -26.680 0.247) 37.846 13.767 ( 14.531 18.514 -5.458) 24.160 14.394 ( 1.423 6.928 1.333) 7.197======================= Grid point 720 (133/140) =======================q-point: ( 0.38 0.23 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.867 ( 6.395 6.951 -0.184) 9.447 2.160 ( -5.160 6.755 -0.540) 8.517 2.658 ( 12.267 15.558 4.580) 20.335 3.258 ( -5.677 21.752 -3.415) 22.739 3.751 ( 13.727 -6.821 0.005) 15.328 3.990 ( 10.157 -2.754 -2.214) 10.754 4.330 ( -11.004 -9.324 -3.867) 14.932 4.663 ( 4.901 -9.141 -1.100) 10.430 5.394 ( -8.856 7.600 3.924) 12.312 5.564 ( -4.758 -2.362 1.118) 5.428 6.050 ( 4.979 10.136 2.231) 11.511 6.697 ( -20.860 5.067 -0.343) 21.469 8.386 ( 22.451 -40.357 3.347) 46.303 9.969 ( -23.478 -33.334 2.638) 40.857 10.210 ( -6.223 -23.216 -0.888) 24.052 10.448 ( -19.597 -29.505 -0.151) 35.421 14.021 ( 11.631 18.038 -3.418) 21.733 14.400 ( -1.077 11.147 0.529) 11.211======================= Grid point 721 (134/140) =======================q-point: ( 0.46 0.23 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.975 ( 4.659 8.290 -0.460) 9.521 2.061 ( -4.657 8.356 -0.608) 9.586 2.890 ( 11.647 17.580 2.932) 21.291 3.103 ( -9.940 20.209 0.011) 22.521 3.948 ( 8.184 -6.892 -1.560) 10.812 4.123 ( -10.010 -7.485 -3.953) 13.109 4.288 ( 18.694 -3.928 -2.041) 19.210 4.612 ( -11.861 -6.937 -0.473) 13.748 5.350 ( 4.710 6.189 1.788) 7.980 5.471 ( -5.707 0.679 1.060) 5.844 6.152 ( 6.742 9.060 2.555) 11.578 6.351 ( -14.192 6.388 0.236) 15.565 8.868 ( 27.218 -42.539 2.371) 50.557 9.430 ( -29.987 -40.288 1.617) 50.249 10.147 ( -0.382 -27.930 0.591) 27.939 10.204 ( -6.755 -29.724 -0.176) 30.482 14.216 ( 8.430 16.638 -1.774) 18.735 14.345 ( -4.739 14.347 -0.487) 15.117======================= Grid point 732 (135/140) =======================q-point: ( 0.31 0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.875 ( 8.564 8.564 0.050) 12.111 2.306 ( 2.613 2.613 -0.702) 3.761 2.666 ( 12.302 12.302 7.598) 18.985 3.515 ( 6.427 6.427 -1.207) 9.168 3.627 ( 10.567 10.567 -7.422) 16.686 3.799 ( -0.056 -0.056 2.029) 2.031 4.301 ( -14.771 -14.771 -5.738) 21.663 4.536 ( 3.848 3.848 -0.224) 5.446 5.551 ( -7.987 -7.987 2.546) 11.579 5.593 ( -2.155 -2.155 6.052) 6.776 6.144 ( 11.395 11.395 -2.915) 16.376 7.149 ( -11.865 -11.865 1.498) 16.847 7.536 ( -5.115 -5.115 4.845) 8.706 9.856 ( -24.717 -24.717 5.729) 35.421 10.035 ( -18.270 -18.270 -4.341) 26.200 10.347 ( -31.675 -31.675 -0.155) 44.796 14.086 ( 14.496 14.496 -4.043) 20.896 14.519 ( 5.535 5.535 0.879) 7.877======================= Grid point 733 (136/140) =======================q-point: ( 0.38 0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.048 ( 8.428 11.144 0.116) 13.972 2.317 ( -1.450 8.866 0.038) 8.983 2.900 ( 12.117 9.129 8.371) 17.327 3.614 ( -7.054 12.430 0.122) 14.293 3.696 ( 9.574 2.257 0.577) 9.854 3.945 ( 12.850 -0.890 -5.079) 13.846 4.106 ( -5.955 -10.065 -5.241) 12.816 4.600 ( 1.655 0.585 -1.841) 2.543 5.454 ( -1.926 -5.990 1.484) 6.465 5.516 ( -4.722 4.416 3.482) 7.343 6.307 ( 5.425 13.992 0.505) 15.015 6.790 ( -18.965 4.893 1.024) 19.613 7.697 ( 15.991 -29.716 4.025) 33.985 9.333 ( -30.739 -31.291 2.408) 43.929 9.717 ( -14.348 -27.151 -0.453) 30.712 9.797 ( -21.349 -36.785 -0.987) 42.543 14.332 ( 10.794 13.999 -2.637) 17.872 14.595 ( 2.055 8.599 0.322) 8.847======================= Grid point 734 (137/140) =======================q-point: ( 0.46 0.31 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.182 ( 5.360 12.627 0.406) 13.724 2.265 ( -3.503 12.259 0.496) 12.759 3.148 ( 13.495 8.464 7.442) 17.582 3.409 ( -12.825 10.200 4.863) 17.093 3.870 ( 7.955 -0.245 -1.159) 8.043 4.005 ( -5.744 -3.387 -3.668) 7.611 4.255 ( 17.582 1.026 -5.657) 18.498 4.538 ( -9.420 -0.659 -3.442) 10.051 5.450 ( 0.531 -1.634 0.551) 1.804 5.458 ( -0.913 4.461 1.110) 4.687 6.379 ( 3.246 13.940 2.918) 14.607 6.498 ( -10.349 9.515 1.482) 14.137 8.102 ( 25.721 -35.595 2.653) 43.996 8.686 ( -33.532 -35.534 1.605) 48.884 9.519 ( -4.568 -37.373 0.992) 37.664 9.544 ( -6.737 -36.804 -1.480) 37.445 14.503 ( 6.797 12.815 -1.406) 14.574 14.593 ( -2.364 10.996 -0.423) 11.255======================= Grid point 746 (138/140) =======================q-point: ( 0.38 0.38 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.268 ( 10.669 10.669 0.589) 15.100 2.464 ( 5.232 5.232 0.312) 7.406 3.048 ( 8.063 8.063 11.567) 16.243 3.704 ( -4.327 -4.327 6.719) 9.088 3.763 ( 5.643 5.643 1.836) 8.189 4.004 ( -0.534 -0.534 -3.661) 3.738 4.064 ( 12.255 12.255 -10.674) 20.354 4.622 ( 0.454 0.454 -4.638) 4.682 5.388 ( -0.123 -0.123 1.032) 1.047 5.562 ( 0.505 0.505 2.285) 2.394 6.547 ( 9.986 9.986 0.388) 14.128 6.855 ( -1.386 -1.386 1.250) 2.326 7.310 ( -5.850 -5.850 4.573) 9.453 8.758 ( -30.158 -30.158 1.849) 42.691 9.073 ( -32.332 -32.332 0.153) 45.724 9.212 ( -24.783 -24.783 -1.681) 35.089 14.563 ( 9.799 9.799 -1.792) 13.973 14.724 ( 4.489 4.489 0.034) 6.349======================= Grid point 747 (139/140) =======================q-point: ( 0.46 0.38 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 761Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.433 ( 6.042 12.218 0.969) 13.665 2.502 ( -1.057 10.991 0.830) 11.073 3.257 ( 13.259 4.910 11.477) 18.211 3.521 ( -12.694 2.843 9.226) 15.948 3.895 ( 6.573 1.035 1.157) 6.754 3.988 ( -2.478 0.327 -0.750) 2.610 4.348 ( 14.924 8.244 -9.921) 19.726 4.570 ( -6.854 3.018 -7.316) 10.470 5.443 ( 4.959 1.971 0.359) 5.348 5.536 ( -3.455 3.947 0.753) 5.299 6.679 ( 3.829 16.440 2.281) 17.034 6.746 ( -5.112 16.662 2.195) 17.566 7.507 ( 22.093 -25.354 2.560) 33.727 8.084 ( -35.719 -25.580 1.040) 43.947 8.718 ( -5.000 -43.139 0.134) 43.428 8.819 ( -14.196 -37.341 -1.111) 39.964 14.710 ( 5.248 8.384 -1.018) 9.943 14.764 ( -0.356 6.581 -0.403) 6.603======================= Grid point 760 (140/140) =======================q-point: ( 0.46 0.46 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 413Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.616 ( 5.885 5.885 0.589) 8.343 2.646 ( 3.050 3.050 0.237) 4.320 3.387 ( 8.227 8.227 14.306) 18.440 3.521 ( -3.823 -3.823 13.611) 14.645 3.912 ( 1.917 1.917 0.990) 2.886 3.969 ( -2.712 -2.712 1.012) 3.967 4.520 ( 7.763 7.763 -10.709) 15.336 4.604 ( -0.677 -0.677 -9.549) 9.597 5.532 ( 6.098 6.098 0.206) 8.627 5.598 ( 0.774 0.774 0.414) 1.171 6.967 ( 11.250 11.250 2.761) 16.148 7.136 ( -2.553 -2.553 3.665) 5.145 7.173 ( 17.722 17.722 -0.033) 25.063 7.705 ( -19.570 -19.570 -0.936) 27.692 7.983 ( -21.155 -21.155 0.850) 29.929 8.163 ( -27.526 -27.526 -0.784) 38.936 14.826 ( 3.507 3.507 -0.691) 5.008 14.844 ( 1.598 1.598 -0.482) 2.310=================== 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 3/27378 10.0 3977.093 3977.093 2010.062 -0.000 0.000 0.000 3/27378 20.0 301.427 301.427 198.539 0.000 0.000 0.000 3/27378 30.0 84.309 84.309 55.142 0.000 0.000 0.000 3/27378 40.0 39.711 39.711 24.918 0.000 0.000 0.000 3/27378 50.0 24.380 24.380 14.786 0.000 0.000 0.000 3/27378 60.0 17.352 17.352 10.281 0.000 0.000 0.000 3/27378 70.0 13.485 13.485 7.857 0.000 0.000 0.000 3/27378 80.0 11.082 11.082 6.367 0.000 0.000 0.000 3/27378 90.0 9.458 9.458 5.365 0.000 0.000 0.000 3/27378 100.0 8.289 8.289 4.644 0.000 0.000 0.000 3/27378 110.0 7.408 7.408 4.102 0.000 0.000 0.000 3/27378 120.0 6.716 6.716 3.678 0.000 0.000 0.000 3/27378 130.0 6.158 6.158 3.338 0.000 0.000 0.000 3/27378 140.0 5.696 5.696 3.058 0.000 0.000 0.000 3/27378 150.0 5.306 5.306 2.825 0.000 0.000 0.000 3/27378 160.0 4.972 4.972 2.626 0.000 0.000 0.000 3/27378 170.0 4.680 4.680 2.455 0.000 0.000 0.000 3/27378 180.0 4.424 4.424 2.306 0.000 0.000 0.000 3/27378 190.0 4.196 4.196 2.175 0.000 0.000 0.000 3/27378 200.0 3.992 3.992 2.059 0.000 0.000 0.000 3/27378 210.0 3.807 3.807 1.955 0.000 0.000 0.000 3/27378 220.0 3.640 3.640 1.862 0.000 0.000 0.000 3/27378 230.0 3.487 3.487 1.777 0.000 0.000 0.000 3/27378 240.0 3.347 3.347 1.700 0.000 0.000 0.000 3/27378 250.0 3.218 3.218 1.630 0.000 0.000 0.000 3/27378 260.0 3.099 3.099 1.565 0.000 0.000 0.000 3/27378 270.0 2.988 2.988 1.506 0.000 0.000 0.000 3/27378 280.0 2.885 2.885 1.450 0.000 0.000 0.000 3/27378 290.0 2.789 2.789 1.399 0.000 0.000 0.000 3/27378 300.0 2.699 2.699 1.352 0.000 0.000 0.000 3/27378 310.0 2.615 2.615 1.308 0.000 0.000 0.000 3/27378 320.0 2.536 2.536 1.266 0.000 0.000 0.000 3/27378 330.0 2.462 2.462 1.227 0.000 0.000 0.000 3/27378 340.0 2.391 2.391 1.191 0.000 0.000 0.000 3/27378 350.0 2.325 2.325 1.156 0.000 0.000 0.000 3/27378 360.0 2.262 2.262 1.124 0.000 0.000 0.000 3/27378 370.0 2.203 2.203 1.093 0.000 0.000 0.000 3/27378 380.0 2.147 2.147 1.064 0.000 0.000 0.000 3/27378 390.0 2.093 2.093 1.037 0.000 0.000 0.000 3/27378 400.0 2.042 2.042 1.011 0.000 0.000 0.000 3/27378 410.0 1.993 1.993 0.986 0.000 0.000 0.000 3/27378 420.0 1.947 1.947 0.962 0.000 0.000 0.000 3/27378 430.0 1.903 1.903 0.940 0.000 0.000 0.000 3/27378 440.0 1.861 1.861 0.918 0.000 0.000 0.000 3/27378 450.0 1.820 1.820 0.898 0.000 0.000 0.000 3/27378 460.0 1.781 1.781 0.878 0.000 0.000 0.000 3/27378 470.0 1.744 1.744 0.859 0.000 0.000 0.000 3/27378 480.0 1.709 1.709 0.841 0.000 0.000 0.000 3/27378 490.0 1.674 1.674 0.824 0.000 0.000 0.000 3/27378 500.0 1.641 1.641 0.808 0.000 0.000 0.000 3/27378 510.0 1.610 1.610 0.792 0.000 0.000 0.000 3/27378 520.0 1.579 1.579 0.777 0.000 0.000 0.000 3/27378 530.0 1.550 1.550 0.762 0.000 0.000 0.000 3/27378 540.0 1.522 1.522 0.748 0.000 0.000 0.000 3/27378 550.0 1.495 1.495 0.734 0.000 0.000 0.000 3/27378 560.0 1.468 1.468 0.721 0.000 0.000 0.000 3/27378 570.0 1.443 1.443 0.708 0.000 0.000 0.000 3/27378 580.0 1.418 1.418 0.696 0.000 0.000 0.000 3/27378 590.0 1.395 1.395 0.684 0.000 0.000 0.000 3/27378 600.0 1.372 1.372 0.673 0.000 0.000 0.000 3/27378 610.0 1.350 1.350 0.662 0.000 0.000 0.000 3/27378 620.0 1.328 1.328 0.651 0.000 0.000 0.000 3/27378 630.0 1.307 1.307 0.641 0.000 0.000 0.000 3/27378 640.0 1.287 1.287 0.631 0.000 0.000 0.000 3/27378 650.0 1.268 1.268 0.621 0.000 0.000 0.000 3/27378 660.0 1.249 1.249 0.612 0.000 0.000 0.000 3/27378 670.0 1.230 1.230 0.602 0.000 0.000 0.000 3/27378 680.0 1.212 1.212 0.594 0.000 0.000 0.000 3/27378 690.0 1.195 1.195 0.585 0.000 0.000 0.000 3/27378 700.0 1.178 1.178 0.577 0.000 0.000 0.000 3/27378 710.0 1.162 1.162 0.568 0.000 0.000 0.000 3/27378 720.0 1.146 1.146 0.561 0.000 0.000 0.000 3/27378 730.0 1.130 1.130 0.553 0.000 0.000 0.000 3/27378 740.0 1.115 1.115 0.545 0.000 0.000 0.000 3/27378 750.0 1.100 1.100 0.538 0.000 0.000 0.000 3/27378 760.0 1.086 1.086 0.531 0.000 0.000 0.000 3/27378 770.0 1.072 1.072 0.524 0.000 0.000 0.000 3/27378 780.0 1.058 1.058 0.517 0.000 0.000 0.000 3/27378 790.0 1.045 1.045 0.511 0.000 0.000 0.000 3/27378 800.0 1.032 1.032 0.504 0.000 0.000 0.000 3/27378 810.0 1.019 1.019 0.498 0.000 0.000 0.000 3/27378 820.0 1.007 1.007 0.492 0.000 0.000 0.000 3/27378 830.0 0.995 0.995 0.486 0.000 0.000 0.000 3/27378 840.0 0.983 0.983 0.480 0.000 0.000 0.000 3/27378 850.0 0.972 0.972 0.475 0.000 0.000 0.000 3/27378 860.0 0.960 0.960 0.469 0.000 0.000 0.000 3/27378 870.0 0.949 0.949 0.464 0.000 0.000 0.000 3/27378 880.0 0.939 0.939 0.459 0.000 0.000 0.000 3/27378 890.0 0.928 0.928 0.453 0.000 0.000 0.000 3/27378 900.0 0.918 0.918 0.448 0.000 0.000 0.000 3/27378 910.0 0.908 0.908 0.443 0.000 0.000 0.000 3/27378 920.0 0.898 0.898 0.439 0.000 0.000 0.000 3/27378 930.0 0.889 0.889 0.434 0.000 0.000 0.000 3/27378 940.0 0.879 0.879 0.429 0.000 0.000 0.000 3/27378 950.0 0.870 0.870 0.425 0.000 0.000 0.000 3/27378 960.0 0.861 0.861 0.420 0.000 0.000 0.000 3/27378 970.0 0.852 0.852 0.416 0.000 0.000 0.000 3/27378 980.0 0.844 0.844 0.412 0.000 0.000 0.000 3/27378 990.0 0.835 0.835 0.408 0.000 0.000 0.000 3/27378 1000.0 0.827 0.827 0.404 0.000 0.000 0.000 3/27378Thermal conductivity related properties were written into "kappa-m13139.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:08:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|