# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e48cdc9e-262d-4386-b311-e360d6bd4ba8/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 TiSiRu2 / Fm-3m (225) / materials id 865681](https://mdr.nims.go.jp/datasets/9bb5db2d-8712-47ae-86b0-0ddc6d274141) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:10:49]-------------------------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: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.965170630000000 2.965170630000000 b 2.965170630000000 0.000000000000000 2.965170630000000 c 2.965170630000000 2.965170630000000 0.000000000000000Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 *3 Ru 0.75000000000000 0.75000000000000 0.75000000000000 101.070 4 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.930341260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.930341260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.930341260000000Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 3 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 *5 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 2 6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 2 7 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 2 8 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 2 *9 Ru 0.25000000000000 0.25000000000000 0.75000000000000 101.070 > 3 10 Ru 0.25000000000000 0.75000000000000 0.75000000000000 101.070 > 4 11 Ru 0.25000000000000 0.75000000000000 0.25000000000000 101.070 > 3 12 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070 > 4 13 Ru 0.75000000000000 0.25000000000000 0.25000000000000 101.070 > 3 14 Ru 0.75000000000000 0.75000000000000 0.25000000000000 101.070 > 4 15 Ru 0.75000000000000 0.75000000000000 0.75000000000000 101.070 > 3 16 Ru 0.75000000000000 0.25000000000000 0.75000000000000 101.070 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 11.860682519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.860682519999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860682519999999Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 *33 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 2 34 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 2 35 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 2 36 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 2 37 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 2 38 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 2 39 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 2 40 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 2 41 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 2 42 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 2 43 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 2 44 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 2 45 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 2 46 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 2 47 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 2 48 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 2 49 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 2 50 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 2 51 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 2 52 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 2 53 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 2 54 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 2 55 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 2 56 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 2 57 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 2 58 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 2 59 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 2 60 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 2 61 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 2 62 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 2 63 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 2 64 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 2 *65 Ru 0.12500000000000 0.12500000000000 0.37500000000000 101.070 > 3 66 Ru 0.62500000000000 0.12500000000000 0.37500000000000 101.070 > 3 67 Ru 0.12500000000000 0.62500000000000 0.37500000000000 101.070 > 3 68 Ru 0.62500000000000 0.62500000000000 0.37500000000000 101.070 > 3 69 Ru 0.12500000000000 0.12500000000000 0.87500000000000 101.070 > 3 70 Ru 0.62500000000000 0.12500000000000 0.87500000000000 101.070 > 3 71 Ru 0.12500000000000 0.62500000000000 0.87500000000000 101.070 > 3 72 Ru 0.62500000000000 0.62500000000000 0.87500000000000 101.070 > 3 73 Ru 0.12500000000000 0.37500000000000 0.37500000000000 101.070 > 4 74 Ru 0.62500000000000 0.37500000000000 0.37500000000000 101.070 > 4 75 Ru 0.12500000000000 0.87500000000000 0.37500000000000 101.070 > 4 76 Ru 0.62500000000000 0.87500000000000 0.37500000000000 101.070 > 4 77 Ru 0.12500000000000 0.37500000000000 0.87500000000000 101.070 > 4 78 Ru 0.62500000000000 0.37500000000000 0.87500000000000 101.070 > 4 79 Ru 0.12500000000000 0.87500000000000 0.87500000000000 101.070 > 4 80 Ru 0.62500000000000 0.87500000000000 0.87500000000000 101.070 > 4 81 Ru 0.12500000000000 0.37500000000000 0.12500000000000 101.070 > 3 82 Ru 0.62500000000000 0.37500000000000 0.12500000000000 101.070 > 3 83 Ru 0.12500000000000 0.87500000000000 0.12500000000000 101.070 > 3 84 Ru 0.62500000000000 0.87500000000000 0.12500000000000 101.070 > 3 85 Ru 0.12500000000000 0.37500000000000 0.62500000000000 101.070 > 3 86 Ru 0.62500000000000 0.37500000000000 0.62500000000000 101.070 > 3 87 Ru 0.12500000000000 0.87500000000000 0.62500000000000 101.070 > 3 88 Ru 0.62500000000000 0.87500000000000 0.62500000000000 101.070 > 3 89 Ru 0.12500000000000 0.12500000000000 0.12500000000000 101.070 > 4 90 Ru 0.62500000000000 0.12500000000000 0.12500000000000 101.070 > 4 91 Ru 0.12500000000000 0.62500000000000 0.12500000000000 101.070 > 4 92 Ru 0.62500000000000 0.62500000000000 0.12500000000000 101.070 > 4 93 Ru 0.12500000000000 0.12500000000000 0.62500000000000 101.070 > 4 94 Ru 0.62500000000000 0.12500000000000 0.62500000000000 101.070 > 4 95 Ru 0.12500000000000 0.62500000000000 0.62500000000000 101.070 > 4 96 Ru 0.62500000000000 0.62500000000000 0.62500000000000 101.070 > 4 97 Ru 0.37500000000000 0.12500000000000 0.12500000000000 101.070 > 3 98 Ru 0.87500000000000 0.12500000000000 0.12500000000000 101.070 > 3 99 Ru 0.37500000000000 0.62500000000000 0.12500000000000 101.070 > 3 100 Ru 0.87500000000000 0.62500000000000 0.12500000000000 101.070 > 3 101 Ru 0.37500000000000 0.12500000000000 0.62500000000000 101.070 > 3 102 Ru 0.87500000000000 0.12500000000000 0.62500000000000 101.070 > 3 103 Ru 0.37500000000000 0.62500000000000 0.62500000000000 101.070 > 3 104 Ru 0.87500000000000 0.62500000000000 0.62500000000000 101.070 > 3 105 Ru 0.37500000000000 0.37500000000000 0.12500000000000 101.070 > 4 106 Ru 0.87500000000000 0.37500000000000 0.12500000000000 101.070 > 4 107 Ru 0.37500000000000 0.87500000000000 0.12500000000000 101.070 > 4 108 Ru 0.87500000000000 0.87500000000000 0.12500000000000 101.070 > 4 109 Ru 0.37500000000000 0.37500000000000 0.62500000000000 101.070 > 4 110 Ru 0.87500000000000 0.37500000000000 0.62500000000000 101.070 > 4 111 Ru 0.37500000000000 0.87500000000000 0.62500000000000 101.070 > 4 112 Ru 0.87500000000000 0.87500000000000 0.62500000000000 101.070 > 4 113 Ru 0.37500000000000 0.37500000000000 0.37500000000000 101.070 > 3 114 Ru 0.87500000000000 0.37500000000000 0.37500000000000 101.070 > 3 115 Ru 0.37500000000000 0.87500000000000 0.37500000000000 101.070 > 3 116 Ru 0.87500000000000 0.87500000000000 0.37500000000000 101.070 > 3 117 Ru 0.37500000000000 0.37500000000000 0.87500000000000 101.070 > 3 118 Ru 0.87500000000000 0.37500000000000 0.87500000000000 101.070 > 3 119 Ru 0.37500000000000 0.87500000000000 0.87500000000000 101.070 > 3 120 Ru 0.87500000000000 0.87500000000000 0.87500000000000 101.070 > 3 121 Ru 0.37500000000000 0.12500000000000 0.37500000000000 101.070 > 4 122 Ru 0.87500000000000 0.12500000000000 0.37500000000000 101.070 > 4 123 Ru 0.37500000000000 0.62500000000000 0.37500000000000 101.070 > 4 124 Ru 0.87500000000000 0.62500000000000 0.37500000000000 101.070 > 4 125 Ru 0.37500000000000 0.12500000000000 0.87500000000000 101.070 > 4 126 Ru 0.87500000000000 0.12500000000000 0.87500000000000 101.070 > 4 127 Ru 0.37500000000000 0.62500000000000 0.87500000000000 101.070 > 4 128 Ru 0.87500000000000 0.62500000000000 0.87500000000000 101.070 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 29.2134038 0.0000000 0.0000000 0.0000000 29.2134038 0.0000000 0.0000000 0.0000000 29.2134038-------------------------- Born effective charges -------------------------- 1 Ti 6.3000055 0.0000000 0.0000000 0.0000000 6.3000055 0.0000000 0.0000000 0.0000000 6.3000055 2 Si 4.6451448 0.0000000 0.0000000 0.0000000 4.6451448 0.0000000 0.0000000 0.0000000 4.6451448 3 Ru -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 4 Ru -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 384/384Permutation basis: 3072/3072Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 89Number of blocks in projector: 89Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 59Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 30Use standard eigh solver.Tree of FC basis block matrices:- (89, 86), data: False|-- (30, 30), data: True|-- (59, 56), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.034Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.038--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384Permutation basis: 3072/3072Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 89Number of blocks in projector: 89Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 59Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 30Use standard eigh solver.Tree of FC basis block matrices:- (89, 86), data: False|-- (30, 30), data: True|-- (59, 56), 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 2026-01-09 04:10:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:10:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.965170630000000 2.965170630000000 b 2.965170630000000 0.000000000000000 2.965170630000000 c 2.965170630000000 2.965170630000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 3 Ru 0.75000000000000 0.75000000000000 0.75000000000000 101.070 4 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070-------------------------------- supercell ---------------------------------Lattice vectors: a 11.860682519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.860682519999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860682519999999Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 33 34 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 33 35 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 33 36 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 33 37 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 33 38 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 33 39 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 33 40 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 33 41 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 33 42 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 33 43 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 33 44 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 33 45 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 33 46 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 33 47 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 33 48 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 33 49 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 33 50 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 33 51 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 33 52 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 33 53 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 33 54 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 33 55 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 33 56 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 33 57 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 33 58 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 59 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 33 60 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 33 61 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 33 62 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 33 63 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 33 64 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 33 65 Ru 0.12500000000000 0.12500000000000 0.37500000000000 101.070 > 65 66 Ru 0.62500000000000 0.12500000000000 0.37500000000000 101.070 > 65 67 Ru 0.12500000000000 0.62500000000000 0.37500000000000 101.070 > 65 68 Ru 0.62500000000000 0.62500000000000 0.37500000000000 101.070 > 65 69 Ru 0.12500000000000 0.12500000000000 0.87500000000000 101.070 > 65 70 Ru 0.62500000000000 0.12500000000000 0.87500000000000 101.070 > 65 71 Ru 0.12500000000000 0.62500000000000 0.87500000000000 101.070 > 65 72 Ru 0.62500000000000 0.62500000000000 0.87500000000000 101.070 > 65 73 Ru 0.12500000000000 0.37500000000000 0.37500000000000 101.070 > 73 74 Ru 0.62500000000000 0.37500000000000 0.37500000000000 101.070 > 73 75 Ru 0.12500000000000 0.87500000000000 0.37500000000000 101.070 > 73 76 Ru 0.62500000000000 0.87500000000000 0.37500000000000 101.070 > 73 77 Ru 0.12500000000000 0.37500000000000 0.87500000000000 101.070 > 73 78 Ru 0.62500000000000 0.37500000000000 0.87500000000000 101.070 > 73 79 Ru 0.12500000000000 0.87500000000000 0.87500000000000 101.070 > 73 80 Ru 0.62500000000000 0.87500000000000 0.87500000000000 101.070 > 73 81 Ru 0.12500000000000 0.37500000000000 0.12500000000000 101.070 > 65 82 Ru 0.62500000000000 0.37500000000000 0.12500000000000 101.070 > 65 83 Ru 0.12500000000000 0.87500000000000 0.12500000000000 101.070 > 65 84 Ru 0.62500000000000 0.87500000000000 0.12500000000000 101.070 > 65 85 Ru 0.12500000000000 0.37500000000000 0.62500000000000 101.070 > 65 86 Ru 0.62500000000000 0.37500000000000 0.62500000000000 101.070 > 65 87 Ru 0.12500000000000 0.87500000000000 0.62500000000000 101.070 > 65 88 Ru 0.62500000000000 0.87500000000000 0.62500000000000 101.070 > 65 89 Ru 0.12500000000000 0.12500000000000 0.12500000000000 101.070 > 73 90 Ru 0.62500000000000 0.12500000000000 0.12500000000000 101.070 > 73 91 Ru 0.12500000000000 0.62500000000000 0.12500000000000 101.070 > 73 92 Ru 0.62500000000000 0.62500000000000 0.12500000000000 101.070 > 73 93 Ru 0.12500000000000 0.12500000000000 0.62500000000000 101.070 > 73 94 Ru 0.62500000000000 0.12500000000000 0.62500000000000 101.070 > 73 95 Ru 0.12500000000000 0.62500000000000 0.62500000000000 101.070 > 73 96 Ru 0.62500000000000 0.62500000000000 0.62500000000000 101.070 > 73 97 Ru 0.37500000000000 0.12500000000000 0.12500000000000 101.070 > 65 98 Ru 0.87500000000000 0.12500000000000 0.12500000000000 101.070 > 65 99 Ru 0.37500000000000 0.62500000000000 0.12500000000000 101.070 > 65 100 Ru 0.87500000000000 0.62500000000000 0.12500000000000 101.070 > 65 101 Ru 0.37500000000000 0.12500000000000 0.62500000000000 101.070 > 65 102 Ru 0.87500000000000 0.12500000000000 0.62500000000000 101.070 > 65 103 Ru 0.37500000000000 0.62500000000000 0.62500000000000 101.070 > 65 104 Ru 0.87500000000000 0.62500000000000 0.62500000000000 101.070 > 65 105 Ru 0.37500000000000 0.37500000000000 0.12500000000000 101.070 > 73 106 Ru 0.87500000000000 0.37500000000000 0.12500000000000 101.070 > 73 107 Ru 0.37500000000000 0.87500000000000 0.12500000000000 101.070 > 73 108 Ru 0.87500000000000 0.87500000000000 0.12500000000000 101.070 > 73 109 Ru 0.37500000000000 0.37500000000000 0.62500000000000 101.070 > 73 110 Ru 0.87500000000000 0.37500000000000 0.62500000000000 101.070 > 73 111 Ru 0.37500000000000 0.87500000000000 0.62500000000000 101.070 > 73 112 Ru 0.87500000000000 0.87500000000000 0.62500000000000 101.070 > 73 113 Ru 0.37500000000000 0.37500000000000 0.37500000000000 101.070 > 65 114 Ru 0.87500000000000 0.37500000000000 0.37500000000000 101.070 > 65 115 Ru 0.37500000000000 0.87500000000000 0.37500000000000 101.070 > 65 116 Ru 0.87500000000000 0.87500000000000 0.37500000000000 101.070 > 65 117 Ru 0.37500000000000 0.37500000000000 0.87500000000000 101.070 > 65 118 Ru 0.87500000000000 0.37500000000000 0.87500000000000 101.070 > 65 119 Ru 0.37500000000000 0.87500000000000 0.87500000000000 101.070 > 65 120 Ru 0.87500000000000 0.87500000000000 0.87500000000000 101.070 > 65 121 Ru 0.37500000000000 0.12500000000000 0.37500000000000 101.070 > 73 122 Ru 0.87500000000000 0.12500000000000 0.37500000000000 101.070 > 73 123 Ru 0.37500000000000 0.62500000000000 0.37500000000000 101.070 > 73 124 Ru 0.87500000000000 0.62500000000000 0.37500000000000 101.070 > 73 125 Ru 0.37500000000000 0.12500000000000 0.87500000000000 101.070 > 73 126 Ru 0.87500000000000 0.12500000000000 0.87500000000000 101.070 > 73 127 Ru 0.37500000000000 0.62500000000000 0.87500000000000 101.070 > 73 128 Ru 0.87500000000000 0.62500000000000 0.87500000000000 101.070 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 29.2134038 0.0000000 0.0000000 0.0000000 29.2134038 0.0000000 0.0000000 0.0000000 29.2134038-------------------------- Born effective charges -------------------------- 1 Ti 6.3000055 0.0000000 0.0000000 0.0000000 6.3000055 0.0000000 0.0000000 0.0000000 6.3000055 2 Si 4.6451448 0.0000000 0.0000000 0.0000000 4.6451448 0.0000000 0.0000000 0.0000000 4.6451448 3 Ru -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 4 Ru -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752----------------------------------------------------------------------------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]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yxx) -0.00000001 (yxx) -0.00000001 (yxx)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 2026-01-09 04:10:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:10:57]-------------------------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): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.965170630000000 2.965170630000000 b 2.965170630000000 0.000000000000000 2.965170630000000 c 2.965170630000000 2.965170630000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 3 Ru 0.75000000000000 0.75000000000000 0.75000000000000 101.070 4 Ru 0.25000000000000 0.25000000000000 0.25000000000000 101.070-------------------------------- supercell ---------------------------------Lattice vectors: a 11.860682519999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.860682519999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860682519999999Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.00000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.50000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.00000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.50000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.00000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.50000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.00000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.50000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.25000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.75000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.25000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.75000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.25000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.75000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.25000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.75000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.25000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.75000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.25000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.75000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.25000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.75000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.25000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.75000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 33 34 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 33 35 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 33 36 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 33 37 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 33 38 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 33 39 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 33 40 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 33 41 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 33 42 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 33 43 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 33 44 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 33 45 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 33 46 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 33 47 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 33 48 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 33 49 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 33 50 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 33 51 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 33 52 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 33 53 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 33 54 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 33 55 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 33 56 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 33 57 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 33 58 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 33 59 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 33 60 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 33 61 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 33 62 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 33 63 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 33 64 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 33 65 Ru 0.12500000000000 0.12500000000000 0.37500000000000 101.070 > 65 66 Ru 0.62500000000000 0.12500000000000 0.37500000000000 101.070 > 65 67 Ru 0.12500000000000 0.62500000000000 0.37500000000000 101.070 > 65 68 Ru 0.62500000000000 0.62500000000000 0.37500000000000 101.070 > 65 69 Ru 0.12500000000000 0.12500000000000 0.87500000000000 101.070 > 65 70 Ru 0.62500000000000 0.12500000000000 0.87500000000000 101.070 > 65 71 Ru 0.12500000000000 0.62500000000000 0.87500000000000 101.070 > 65 72 Ru 0.62500000000000 0.62500000000000 0.87500000000000 101.070 > 65 73 Ru 0.12500000000000 0.37500000000000 0.37500000000000 101.070 > 73 74 Ru 0.62500000000000 0.37500000000000 0.37500000000000 101.070 > 73 75 Ru 0.12500000000000 0.87500000000000 0.37500000000000 101.070 > 73 76 Ru 0.62500000000000 0.87500000000000 0.37500000000000 101.070 > 73 77 Ru 0.12500000000000 0.37500000000000 0.87500000000000 101.070 > 73 78 Ru 0.62500000000000 0.37500000000000 0.87500000000000 101.070 > 73 79 Ru 0.12500000000000 0.87500000000000 0.87500000000000 101.070 > 73 80 Ru 0.62500000000000 0.87500000000000 0.87500000000000 101.070 > 73 81 Ru 0.12500000000000 0.37500000000000 0.12500000000000 101.070 > 65 82 Ru 0.62500000000000 0.37500000000000 0.12500000000000 101.070 > 65 83 Ru 0.12500000000000 0.87500000000000 0.12500000000000 101.070 > 65 84 Ru 0.62500000000000 0.87500000000000 0.12500000000000 101.070 > 65 85 Ru 0.12500000000000 0.37500000000000 0.62500000000000 101.070 > 65 86 Ru 0.62500000000000 0.37500000000000 0.62500000000000 101.070 > 65 87 Ru 0.12500000000000 0.87500000000000 0.62500000000000 101.070 > 65 88 Ru 0.62500000000000 0.87500000000000 0.62500000000000 101.070 > 65 89 Ru 0.12500000000000 0.12500000000000 0.12500000000000 101.070 > 73 90 Ru 0.62500000000000 0.12500000000000 0.12500000000000 101.070 > 73 91 Ru 0.12500000000000 0.62500000000000 0.12500000000000 101.070 > 73 92 Ru 0.62500000000000 0.62500000000000 0.12500000000000 101.070 > 73 93 Ru 0.12500000000000 0.12500000000000 0.62500000000000 101.070 > 73 94 Ru 0.62500000000000 0.12500000000000 0.62500000000000 101.070 > 73 95 Ru 0.12500000000000 0.62500000000000 0.62500000000000 101.070 > 73 96 Ru 0.62500000000000 0.62500000000000 0.62500000000000 101.070 > 73 97 Ru 0.37500000000000 0.12500000000000 0.12500000000000 101.070 > 65 98 Ru 0.87500000000000 0.12500000000000 0.12500000000000 101.070 > 65 99 Ru 0.37500000000000 0.62500000000000 0.12500000000000 101.070 > 65 100 Ru 0.87500000000000 0.62500000000000 0.12500000000000 101.070 > 65 101 Ru 0.37500000000000 0.12500000000000 0.62500000000000 101.070 > 65 102 Ru 0.87500000000000 0.12500000000000 0.62500000000000 101.070 > 65 103 Ru 0.37500000000000 0.62500000000000 0.62500000000000 101.070 > 65 104 Ru 0.87500000000000 0.62500000000000 0.62500000000000 101.070 > 65 105 Ru 0.37500000000000 0.37500000000000 0.12500000000000 101.070 > 73 106 Ru 0.87500000000000 0.37500000000000 0.12500000000000 101.070 > 73 107 Ru 0.37500000000000 0.87500000000000 0.12500000000000 101.070 > 73 108 Ru 0.87500000000000 0.87500000000000 0.12500000000000 101.070 > 73 109 Ru 0.37500000000000 0.37500000000000 0.62500000000000 101.070 > 73 110 Ru 0.87500000000000 0.37500000000000 0.62500000000000 101.070 > 73 111 Ru 0.37500000000000 0.87500000000000 0.62500000000000 101.070 > 73 112 Ru 0.87500000000000 0.87500000000000 0.62500000000000 101.070 > 73 113 Ru 0.37500000000000 0.37500000000000 0.37500000000000 101.070 > 65 114 Ru 0.87500000000000 0.37500000000000 0.37500000000000 101.070 > 65 115 Ru 0.37500000000000 0.87500000000000 0.37500000000000 101.070 > 65 116 Ru 0.87500000000000 0.87500000000000 0.37500000000000 101.070 > 65 117 Ru 0.37500000000000 0.37500000000000 0.87500000000000 101.070 > 65 118 Ru 0.87500000000000 0.37500000000000 0.87500000000000 101.070 > 65 119 Ru 0.37500000000000 0.87500000000000 0.87500000000000 101.070 > 65 120 Ru 0.87500000000000 0.87500000000000 0.87500000000000 101.070 > 65 121 Ru 0.37500000000000 0.12500000000000 0.37500000000000 101.070 > 73 122 Ru 0.87500000000000 0.12500000000000 0.37500000000000 101.070 > 73 123 Ru 0.37500000000000 0.62500000000000 0.37500000000000 101.070 > 73 124 Ru 0.87500000000000 0.62500000000000 0.37500000000000 101.070 > 73 125 Ru 0.37500000000000 0.12500000000000 0.87500000000000 101.070 > 73 126 Ru 0.87500000000000 0.12500000000000 0.87500000000000 101.070 > 73 127 Ru 0.37500000000000 0.62500000000000 0.87500000000000 101.070 > 73 128 Ru 0.87500000000000 0.62500000000000 0.87500000000000 101.070 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 29.2134038 0.0000000 0.0000000 0.0000000 29.2134038 0.0000000 0.0000000 0.0000000 29.2134038-------------------------- Born effective charges -------------------------- 1 Ti 6.3000055 0.0000000 0.0000000 0.0000000 6.3000055 0.0000000 0.0000000 0.0000000 6.3000055 2 Si 4.6451448 0.0000000 0.0000000 0.0000000 4.6451448 0.0000000 0.0000000 0.0000000 4.6451448 3 Ru -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 4 Ru -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752 0.0000000 0.0000000 0.0000000 -5.4725752----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yxx) -0.00000001 (yxx) -0.00000001 (yxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 15 15 15 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.11, Number of G-points: 307, Lambda: 0.63Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/120) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 120Calculating 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 7.932 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 0.000) 0.000 8.088 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/120) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.799 ( -23.345 23.345 23.345) 40.434 0.799 ( -23.345 23.345 23.345) 40.434 1.388 ( -40.447 40.447 40.447) 70.057 7.805 ( 6.827 -6.827 -6.827) 11.824 7.863 ( 3.855 -3.855 -3.855) 6.678 7.863 ( 3.855 -3.855 -3.855) 6.678 8.123 ( -1.861 1.861 1.861) 3.223 8.123 ( -1.861 1.861 1.861) 3.223 9.072 ( -1.494 1.494 1.494) 2.587 9.167 ( -0.913 0.913 0.913) 1.581 9.167 ( -0.913 0.913 0.913) 1.581 11.467 ( -0.983 0.983 0.983) 1.703======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -22.128 22.128 22.128) 38.328 1.567 ( -22.128 22.128 22.128) 38.328 2.708 ( -37.598 37.598 37.598) 65.122 7.528 ( 8.830 -8.830 -8.830) 15.294 7.682 ( 6.773 -6.773 -6.773) 11.731 7.682 ( 6.773 -6.773 -6.773) 11.731 8.201 ( -2.580 2.580 2.580) 4.469 8.201 ( -2.580 2.580 2.580) 4.469 9.109 ( -0.425 0.425 0.425) 0.737 9.203 ( -1.043 1.043 1.043) 1.807 9.203 ( -1.043 1.043 1.043) 1.807 11.492 ( -0.142 0.142 0.142) 0.247======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.292 ( -20.930 20.930 20.930) 36.253 2.292 ( -20.930 20.930 20.930) 36.253 3.910 ( -33.537 33.537 33.537) 58.088 7.250 ( 7.254 -7.254 -7.254) 12.564 7.415 ( 8.978 -8.978 -8.978) 15.551 7.415 ( 8.978 -8.978 -8.978) 15.551 8.288 ( -2.472 2.472 2.472) 4.281 8.288 ( -2.472 2.472 2.472) 4.281 9.099 ( 0.815 -0.815 -0.815) 1.412 9.229 ( -0.388 0.388 0.388) 0.673 9.229 ( -0.388 0.388 0.388) 0.673 11.451 ( 2.912 -2.912 -2.912) 5.044======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.983 ( -20.073 20.073 20.073) 34.768 2.983 ( -20.073 20.073 20.073) 34.768 4.959 ( -28.423 28.423 28.423) 49.229 7.056 ( 4.163 -4.163 -4.163) 7.210 7.084 ( 10.563 -10.563 -10.563) 18.296 7.084 ( 10.563 -10.563 -10.563) 18.296 8.365 ( -2.130 2.130 2.130) 3.689 8.365 ( -2.130 2.130 2.130) 3.689 9.074 ( 0.246 -0.246 -0.246) 0.426 9.226 ( 0.579 -0.579 -0.579) 1.003 9.226 ( 0.579 -0.579 -0.579) 1.003 11.282 ( 7.216 -7.216 -7.216) 12.499======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.645 ( -19.133 19.133 19.133) 33.139 3.645 ( -19.133 19.133 19.133) 33.139 5.804 ( -21.171 21.171 21.171) 36.669 6.708 ( 11.634 -11.634 -11.634) 20.150 6.708 ( 11.634 -11.634 -11.634) 20.150 6.975 ( 0.429 -0.429 -0.429) 0.744 8.435 ( -2.072 2.072 2.072) 3.588 8.435 ( -2.072 2.072 2.072) 3.588 9.109 ( -2.620 2.620 2.620) 4.538 9.191 ( 1.425 -1.425 -1.425) 2.468 9.191 ( 1.425 -1.425 -1.425) 2.468 10.967 ( 11.310 -11.310 -11.310) 19.589======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.259 ( -16.837 16.837 16.837) 29.163 4.259 ( -16.837 16.837 16.837) 29.163 6.309 ( 11.765 -11.765 -11.765) 20.378 6.309 ( 11.765 -11.765 -11.765) 20.378 6.329 ( -9.275 9.275 9.275) 16.065 7.054 ( -5.274 5.274 5.274) 9.134 8.505 ( -2.040 2.040 2.040) 3.534 8.505 ( -2.040 2.040 2.040) 3.534 9.135 ( 1.761 -1.761 -1.761) 3.050 9.135 ( 1.761 -1.761 -1.761) 3.050 9.266 ( -6.743 6.743 6.743) 11.678 10.537 ( 13.768 -13.768 -13.768) 23.846======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.722 ( -8.934 8.934 8.934) 15.474 4.722 ( -8.934 8.934 8.934) 15.474 5.963 ( 7.108 -7.108 -7.108) 12.311 5.963 ( 7.108 -7.108 -7.108) 12.311 6.483 ( -1.424 1.424 1.424) 2.467 7.244 ( -3.935 3.935 3.935) 6.816 8.561 ( -1.012 1.012 1.012) 1.753 8.561 ( -1.012 1.012 1.012) 1.753 9.086 ( 0.916 -0.916 -0.916) 1.587 9.086 ( 0.916 -0.916 -0.916) 1.587 9.551 ( -9.213 9.213 9.213) 15.957 10.081 ( 11.977 -11.977 -11.977) 20.744======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( 0.000 -0.000 38.951) 38.951 0.887 ( 0.000 -0.000 38.951) 38.951 1.641 ( 0.000 -0.000 71.557) 71.557 7.780 ( -0.000 0.000 -11.948) 11.948 7.780 ( -0.000 0.000 -11.948) 11.948 7.870 ( -0.000 0.000 -5.571) 5.571 8.101 ( 0.000 -0.000 0.214) 0.214 8.101 ( 0.000 -0.000 0.214) 0.214 8.971 ( -0.000 0.000 -6.035) 6.035 9.213 ( 0.000 -0.000 5.052) 5.052 9.213 ( 0.000 -0.000 5.052) 5.052 11.555 ( 0.000 -0.000 9.322) 9.322======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.468 ( -12.395 12.395 33.674) 37.963 1.486 ( -13.306 13.306 33.308) 38.256 2.641 ( -17.979 17.979 61.988) 67.000 7.562 ( 5.235 -5.235 -14.023) 15.857 7.603 ( 2.061 -2.061 -15.198) 15.475 7.764 ( 3.028 -3.028 -8.096) 9.159 8.125 ( -2.233 2.233 -0.724) 3.239 8.151 ( -4.063 4.063 -0.489) 5.767 8.947 ( -4.762 4.762 -9.759) 11.857 9.258 ( 1.572 -1.572 6.019) 6.417 9.273 ( 0.412 -0.412 5.947) 5.975 11.620 ( 4.450 -4.450 11.671) 13.260======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.141 ( -15.794 15.794 28.729) 36.390 2.164 ( -15.735 15.735 28.480) 36.143 3.745 ( -22.702 22.702 50.848) 60.136 7.281 ( 5.460 -5.460 -12.872) 15.011 7.352 ( 3.975 -3.975 -17.124) 18.023 7.551 ( 6.733 -6.733 -9.896) 13.733 8.178 ( -3.618 3.618 -1.956) 5.478 8.246 ( -4.806 4.806 -1.230) 6.907 8.942 ( -5.518 5.518 -12.163) 14.451 9.274 ( 2.678 -2.678 5.445) 6.632 9.321 ( 1.317 -1.317 5.733) 6.028 11.610 ( 7.618 -7.618 9.853) 14.600======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.816 ( -16.923 16.923 25.751) 35.155 2.827 ( -16.408 16.408 25.102) 34.184 4.773 ( -22.280 22.280 40.993) 51.703 7.045 ( 5.660 -5.660 -17.854) 19.566 7.055 ( 2.886 -2.886 -9.917) 10.724 7.247 ( 9.287 -9.287 -11.720) 17.603 8.238 ( -4.246 4.246 -3.155) 6.783 8.331 ( -4.453 4.453 -2.370) 6.729 8.920 ( -5.195 5.195 -13.084) 15.005 9.269 ( 2.884 -2.884 5.470) 6.823 9.338 ( 2.514 -2.514 4.952) 6.096 11.484 ( 11.647 -11.647 5.741) 17.442======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.467 ( -16.743 16.743 22.269) 32.505 3.479 ( -17.170 17.170 23.870) 34.049 5.643 ( -18.559 18.559 30.568) 40.290 6.701 ( 7.157 -7.157 -17.608) 20.310 6.878 ( 10.389 -10.389 -13.396) 19.883 6.938 ( -0.213 0.213 -5.850) 5.857 8.299 ( -4.732 4.732 -3.761) 7.676 8.394 ( -4.354 4.354 -3.760) 7.215 8.890 ( -5.628 5.628 -13.537) 15.704 9.285 ( 2.057 -2.057 8.119) 8.625 9.318 ( 3.710 -3.710 3.923) 6.551 11.214 ( 15.807 -15.807 1.450) 22.402======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.073 ( -16.216 16.216 19.115) 29.855 4.113 ( -16.043 16.043 21.641) 31.354 6.211 ( -7.356 7.356 8.016) 13.133 6.334 ( 8.248 -8.248 -16.333) 20.071 6.507 ( 8.646 -8.646 -6.475) 13.836 6.967 ( -5.613 5.613 0.870) 7.986 8.370 ( -5.288 5.288 -3.651) 8.322 8.443 ( -4.580 4.580 -5.734) 8.651 8.872 ( -6.518 6.518 -13.833) 16.623 9.261 ( 4.603 -4.603 2.706) 7.050 9.381 ( -0.294 0.294 13.378) 13.384 10.820 ( 18.900 -18.900 -1.211) 26.756======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.596 ( -12.394 12.394 14.008) 22.437 4.645 ( -10.841 10.841 15.541) 21.831 5.993 ( 6.549 -6.549 -11.517) 14.779 6.002 ( 7.281 -7.281 -17.376) 20.198 6.518 ( 0.275 -0.275 5.470) 5.484 7.175 ( -6.746 6.746 4.945) 10.745 8.452 ( -5.300 5.300 -3.251) 8.170 8.461 ( -4.337 4.337 -9.454) 11.269 8.879 ( -7.053 7.053 -11.661) 15.345 9.178 ( 4.647 -4.647 1.401) 6.720 9.608 ( -3.982 3.982 18.259) 19.108 10.365 ( 19.580 -19.580 -0.914) 27.706======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.808 ( 5.153 -5.153 -2.679) 7.764 4.815 ( 3.394 -3.394 -0.819) 4.869 5.790 ( -5.135 5.135 -7.863) 10.704 5.914 ( -5.025 5.025 4.997) 8.688 6.535 ( 1.702 -1.702 2.465) 3.445 7.264 ( 1.019 -1.019 -2.585) 2.960 8.421 ( -3.783 3.783 -13.433) 14.459 8.522 ( -3.693 3.693 -2.841) 5.945 8.927 ( -6.950 6.950 -8.458) 12.967 9.097 ( 2.927 -2.927 0.163) 4.142 9.854 ( 11.277 -11.277 11.488) 19.656 10.061 ( -1.445 1.445 12.139) 12.310======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.448 ( 15.660 -15.660 -13.138) 25.751 4.466 ( 15.986 -15.986 -14.225) 26.710 6.016 ( -14.202 14.202 0.758) 20.099 6.238 ( -11.096 11.096 13.934) 20.986 6.482 ( 5.869 -5.869 0.804) 8.339 7.093 ( 5.944 -5.944 -9.507) 12.691 8.345 ( -3.765 3.765 -14.500) 15.447 8.543 ( -0.557 0.557 -2.056) 2.201 8.981 ( -5.426 5.426 -7.325) 10.608 9.063 ( -0.417 0.417 -1.097) 1.246 9.596 ( 14.468 -14.468 8.837) 22.287 10.464 ( -10.784 10.784 19.421) 24.694======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.882 ( 19.344 -19.344 -17.025) 32.222 3.889 ( 19.371 -19.371 -14.556) 31.022 6.075 ( 16.238 -16.238 -10.342) 25.185 6.454 ( -11.405 11.405 3.835) 16.579 6.654 ( -11.047 11.047 14.515) 21.325 6.926 ( -0.777 0.777 -6.415) 6.509 8.273 ( -3.829 3.829 -13.405) 14.458 8.510 ( 1.666 -1.666 -0.971) 2.548 9.003 ( -3.105 3.105 -5.406) 6.965 9.083 ( -2.662 2.662 -2.148) 4.334 9.442 ( 8.891 -8.891 9.794) 15.937 10.909 ( -9.676 9.676 17.340) 22.089======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.237 ( 20.938 -20.938 -16.618) 33.955 3.270 ( 21.430 -21.430 -13.495) 33.176 5.376 ( 29.767 -29.767 -15.641) 44.908 6.799 ( -14.516 14.516 1.767) 20.604 6.962 ( -5.634 5.634 -1.368) 8.084 7.047 ( -9.942 9.942 13.080) 19.204 8.214 ( -3.477 3.477 -11.766) 12.753 8.454 ( 2.643 -2.643 -0.253) 3.746 9.018 ( -2.182 2.182 -1.975) 3.664 9.121 ( -2.893 2.893 -2.638) 4.867 9.388 ( 5.057 -5.057 7.256) 10.188 11.265 ( -6.263 6.263 13.447) 16.101======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.573 ( 22.475 -22.475 -14.724) 35.029 2.627 ( 23.302 -23.302 -11.366) 34.860 4.439 ( 36.924 -36.924 -16.549) 54.778 7.104 ( -11.070 11.070 0.290) 15.658 7.157 ( -11.522 11.522 2.078) 16.426 7.388 ( -8.539 8.539 10.376) 15.922 8.162 ( -2.595 2.595 -9.833) 10.495 8.384 ( 3.478 -3.478 -0.106) 4.920 9.053 ( -1.867 1.867 -0.460) 2.680 9.147 ( -1.998 1.998 -2.637) 3.865 9.359 ( 3.651 -3.651 4.533) 6.870 11.483 ( -1.983 1.983 8.829) 9.263======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.898 ( 24.643 -24.643 -10.806) 36.487 1.968 ( 25.629 -25.629 -7.878) 37.091 3.367 ( 43.088 -43.088 -12.991) 62.305 7.375 ( -11.225 11.225 3.705) 16.301 7.437 ( -11.936 11.936 -0.845) 16.902 7.656 ( -6.840 6.840 6.110) 11.441 8.114 ( -1.487 1.487 -6.424) 6.760 8.295 ( 4.234 -4.234 -0.225) 5.992 9.077 ( -0.691 0.691 -0.824) 1.278 9.152 ( -0.856 0.856 -1.930) 2.279 9.319 ( 3.451 -3.451 2.398) 5.438 11.559 ( 1.520 -1.520 4.308) 4.814======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( 26.897 -26.897 0.000) 38.038 1.312 ( 28.005 -28.005 0.000) 39.605 2.251 ( 47.974 -47.974 0.000) 67.845 7.661 ( -9.704 9.704 0.000) 13.724 7.667 ( -10.571 10.571 0.000) 14.950 7.823 ( -4.775 4.775 0.000) 6.753 8.097 ( -0.505 0.505 0.000) 0.714 8.196 ( 4.134 -4.134 0.000) 5.847 9.068 ( 0.626 -0.626 0.000) 0.885 9.150 ( -0.159 0.159 0.000) 0.226 9.255 ( 3.506 -3.506 0.000) 4.958 11.529 ( 2.848 -2.848 0.000) 4.027======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( 0.000 -0.000 36.790) 36.790 1.741 ( 0.000 -0.000 36.790) 36.790 3.190 ( 0.000 -0.000 65.696) 65.696 7.440 ( -0.000 0.000 -17.551) 17.551 7.440 ( -0.000 0.000 -17.551) 17.551 7.673 ( -0.000 0.000 -12.141) 12.141 8.088 ( -0.000 0.000 -1.309) 1.309 8.088 ( -0.000 0.000 -1.309) 1.309 8.767 ( -0.000 0.000 -12.134) 12.134 9.349 ( 0.000 -0.000 6.511) 6.511 9.349 ( 0.000 -0.000 6.511) 6.511 11.841 ( 0.000 -0.000 15.302) 15.302======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.233 ( -7.541 7.541 33.623) 35.274 2.242 ( -8.159 8.159 33.297) 35.240 4.014 ( -9.434 9.434 58.832) 60.326 7.202 ( 2.690 -2.690 -17.531) 17.939 7.214 ( 1.850 -1.850 -18.798) 18.979 7.498 ( 1.914 -1.914 -15.602) 15.835 8.091 ( -1.867 1.867 -2.206) 3.441 8.112 ( -3.614 3.614 -2.845) 5.849 8.666 ( -4.374 4.374 -15.195) 16.405 9.399 ( 1.980 -1.980 6.334) 6.925 9.413 ( 0.816 -0.816 6.187) 6.293 11.940 ( 6.803 -6.803 15.773) 18.476======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.808 ( -11.566 11.566 29.906) 34.087 2.819 ( -11.476 11.476 29.264) 33.463 4.884 ( -13.144 13.144 48.943) 52.354 6.940 ( 3.491 -3.491 -18.949) 19.582 6.965 ( 1.552 -1.552 -14.893) 15.054 7.233 ( 4.640 -4.640 -18.312) 19.452 8.116 ( -3.075 3.075 -3.369) 5.501 8.163 ( -4.926 4.926 -5.838) 9.089 8.610 ( -6.520 6.520 -16.897) 19.249 9.412 ( 3.048 -3.048 6.721) 7.984 9.447 ( 1.959 -1.959 5.335) 6.011 11.886 ( 12.743 -12.743 13.544) 22.543======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.405 ( -12.886 12.886 26.002) 31.752 3.416 ( -13.843 13.843 27.038) 33.381 5.670 ( -12.812 12.812 37.108) 41.295 6.635 ( 4.979 -4.979 -18.158) 19.475 6.808 ( -0.500 0.500 -12.918) 12.938 6.896 ( 5.558 -5.558 -17.815) 19.472 8.153 ( -4.001 4.001 -4.237) 7.069 8.197 ( -5.620 5.620 -9.079) 12.066 8.575 ( -7.028 7.028 -16.598) 19.347 9.433 ( 2.351 -2.351 8.768) 9.377 9.443 ( 3.243 -3.243 4.217) 6.230 11.673 ( 17.852 -17.852 10.053) 27.174======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.977 ( -13.311 13.311 22.935) 29.671 4.028 ( -14.517 14.517 24.371) 31.866 6.183 ( -3.083 3.083 7.771) 8.911 6.312 ( 6.282 -6.282 -16.572) 18.804 6.551 ( 2.921 -2.921 -8.105) 9.097 6.820 ( -6.194 6.194 -3.297) 9.359 8.204 ( -5.011 5.011 -4.458) 8.372 8.214 ( -6.197 6.197 -11.782) 14.684 8.557 ( -7.167 7.167 -14.454) 17.654 9.396 ( 4.482 -4.482 2.912) 6.976 9.521 ( -0.031 0.031 12.194) 12.194 11.322 ( 21.556 -21.556 7.240) 31.333======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.505 ( -11.997 11.997 19.240) 25.653 4.587 ( -11.934 11.934 19.663) 25.913 5.935 ( 7.024 -7.024 -22.100) 24.230 5.997 ( 6.031 -6.031 -13.052) 15.591 6.571 ( -0.078 0.078 2.376) 2.379 7.048 ( -9.457 9.457 5.102) 14.315 8.202 ( -5.817 5.817 -14.822) 16.952 8.278 ( -5.881 5.881 -4.298) 9.362 8.585 ( -7.706 7.706 -9.825) 14.673 9.309 ( 5.360 -5.360 1.523) 7.732 9.716 ( -3.451 3.451 15.595) 16.341 10.890 ( 23.107 -23.107 6.282) 33.277======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.869 ( -1.975 1.975 8.586) 9.029 4.889 ( 0.933 -0.933 4.845) 5.021 5.588 ( -0.336 0.336 -16.460) 16.467 5.852 ( -3.050 3.050 0.074) 4.314 6.576 ( 0.275 -0.275 -0.171) 0.426 7.222 ( -2.927 2.927 -1.626) 4.447 8.138 ( -4.994 4.994 -17.670) 19.029 8.366 ( -5.960 5.960 -4.202) 9.418 8.679 ( -7.593 7.593 -4.919) 11.811 9.197 ( 5.263 -5.263 0.352) 7.451 10.024 ( -6.954 6.954 17.839) 20.370 10.453 ( 21.655 -21.655 6.972) 31.408======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.652 ( 14.101 -14.101 -12.911) 23.757 4.661 ( 13.976 -13.976 -8.347) 21.455 5.721 ( -13.285 13.285 2.731) 18.985 6.124 ( -11.763 11.763 11.488) 20.217 6.563 ( 0.546 -0.546 -0.660) 1.016 7.123 ( 6.039 -6.039 -9.141) 12.510 8.052 ( -5.458 5.458 -17.497) 19.124 8.442 ( -4.679 4.679 -4.092) 7.780 8.792 ( -5.962 5.962 -2.874) 8.908 9.094 ( 3.542 -3.542 -0.371) 5.023 10.066 ( 18.397 -18.397 8.625) 27.410 10.440 ( -10.153 10.153 17.189) 22.397======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.120 ( 17.809 -17.809 -15.236) 29.436 4.180 ( 18.604 -18.604 -9.953) 28.130 6.063 ( -11.025 11.025 4.244) 16.159 6.496 ( 7.642 -7.642 0.268) 10.810 6.537 ( -12.464 12.464 11.813) 21.219 6.826 ( 4.160 -4.160 -13.619) 14.835 8.000 ( -5.833 5.833 -14.408) 16.602 8.478 ( -2.251 2.251 -3.381) 4.644 8.878 ( -4.171 4.171 -1.983) 6.223 9.041 ( 0.546 -0.546 -0.827) 1.132 9.794 ( 13.740 -13.740 7.575) 20.855 10.869 ( -10.841 10.841 15.359) 21.701======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.536 ( 19.975 -19.975 -12.367) 30.838 3.628 ( 21.047 -21.047 -8.186) 30.870 5.896 ( 25.533 -25.533 -5.319) 36.499 6.517 ( -11.428 11.428 2.331) 16.328 6.773 ( -7.095 7.095 -6.588) 12.003 6.930 ( -11.654 11.654 9.300) 18.924 7.986 ( -5.171 5.171 -10.450) 12.754 8.471 ( -0.020 0.020 -2.070) 2.070 8.943 ( -3.147 3.147 -0.731) 4.510 9.046 ( -1.709 1.709 -1.096) 2.654 9.614 ( 8.940 -8.940 5.234) 13.684 11.244 ( -8.700 8.700 11.280) 16.692======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.953 ( 21.975 -21.975 -7.267) 31.916 3.059 ( 22.894 -22.894 -4.871) 32.741 5.135 ( 34.850 -34.850 -5.472) 49.589 6.810 ( -12.805 12.805 -0.186) 18.110 6.935 ( -10.333 10.333 -0.704) 14.630 7.262 ( -10.464 10.464 5.332) 15.730 7.995 ( -3.863 3.863 -5.927) 8.061 8.436 ( 1.632 -1.632 -0.821) 2.450 9.004 ( -2.519 2.519 0.072) 3.563 9.080 ( -2.148 2.148 -0.916) 3.173 9.497 ( 5.490 -5.490 2.445) 8.140 11.497 ( -4.957 4.957 5.879) 9.149======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.392 ( 23.963 -23.963 0.000) 33.889 2.496 ( 24.639 -24.639 0.000) 34.845 4.249 ( 40.393 -40.393 0.000) 57.125 7.102 ( -13.405 13.405 0.000) 18.957 7.180 ( -11.057 11.057 0.000) 15.637 7.512 ( -8.898 8.898 0.000) 12.584 8.031 ( -2.505 2.505 0.000) 3.543 8.378 ( 3.171 -3.171 0.000) 4.485 9.051 ( -1.527 1.527 0.000) 2.159 9.116 ( -1.514 1.514 0.000) 2.141 9.410 ( 3.717 -3.717 0.000) 5.257 11.596 ( -1.037 1.037 0.000) 1.467======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.532 ( 0.000 -0.000 33.399) 33.399 2.532 ( 0.000 -0.000 33.399) 33.399 4.578 ( 0.000 -0.000 57.480) 57.480 7.018 ( -0.000 0.000 -19.507) 19.507 7.018 ( -0.000 0.000 -19.507) 19.507 7.317 ( -0.000 0.000 -19.660) 19.660 8.044 ( -0.000 0.000 -2.588) 2.588 8.044 ( -0.000 0.000 -2.588) 2.588 8.429 ( -0.000 0.000 -17.801) 17.801 9.491 ( 0.000 -0.000 5.962) 5.962 9.491 ( 0.000 -0.000 5.962) 5.962 12.205 ( 0.000 -0.000 16.213) 16.213======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.960 ( -5.585 5.585 30.736) 31.734 2.963 ( -5.818 5.818 30.587) 31.674 5.252 ( -4.847 4.847 50.838) 51.298 6.781 ( 1.566 -1.566 -19.243) 19.370 6.796 ( 0.188 -0.188 -18.175) 18.177 7.061 ( 1.341 -1.341 -23.109) 23.187 8.024 ( -1.415 1.415 -5.398) 5.757 8.028 ( -1.435 1.435 -3.345) 3.912 8.276 ( -4.963 4.963 -18.657) 19.934 9.537 ( 1.567 -1.567 5.868) 6.272 9.543 ( 1.142 -1.142 5.256) 5.498 12.290 ( 7.930 -7.930 14.553) 18.373======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.462 ( -9.128 9.128 27.541) 30.416 3.462 ( -9.613 9.613 27.849) 30.990 5.897 ( -5.927 5.927 40.142) 41.008 6.520 ( 2.935 -2.935 -18.101) 18.571 6.620 ( -1.362 1.362 -16.199) 16.314 6.748 ( 2.081 -2.081 -23.306) 23.491 7.974 ( -3.369 3.369 -12.345) 13.232 8.031 ( -2.576 2.576 -4.081) 5.470 8.231 ( -7.068 7.068 -14.520) 17.628 9.556 ( 2.493 -2.493 4.270) 5.537 9.570 ( 1.574 -1.574 7.190) 7.527 12.178 ( 14.951 -14.951 11.820) 24.223======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.981 ( -10.622 10.622 24.808) 29.002 4.007 ( -12.107 12.107 25.128) 30.407 6.212 ( 4.583 -4.583 -10.127) 12.024 6.245 ( 4.228 -4.228 -16.320) 17.381 6.511 ( -3.037 3.037 6.263) 7.594 6.618 ( -7.004 7.004 -5.649) 11.403 7.918 ( -6.044 6.044 -16.107) 18.235 8.055 ( -3.780 3.780 -4.338) 6.884 8.252 ( -7.046 7.046 -9.885) 14.036 9.525 ( 3.939 -3.939 3.089) 6.369 9.646 ( -0.126 0.126 9.716) 9.717 11.897 ( 20.216 -20.216 9.276) 30.058======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.487 ( -10.682 10.682 22.107) 26.776 4.550 ( -12.001 12.001 21.536) 27.420 5.830 ( 6.984 -6.984 -24.736) 26.635 5.969 ( 4.867 -4.867 -13.692) 15.325 6.553 ( -1.690 1.690 -3.116) 3.927 6.892 ( -8.948 8.948 6.831) 14.380 7.877 ( -6.799 6.799 -17.549) 20.010 8.106 ( -5.017 5.017 -4.177) 8.233 8.336 ( -7.379 7.379 -3.717) 11.078 9.448 ( 5.292 -5.292 1.771) 7.691 9.802 ( -2.895 2.895 12.107) 12.780 11.499 ( 23.198 -23.198 7.812) 33.724======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.927 ( -6.136 6.136 17.325) 19.377 4.953 ( -3.756 3.756 11.766) 12.910 5.412 ( 4.073 -4.073 -21.992) 22.734 5.779 ( -0.657 0.657 -5.475) 5.553 6.541 ( -0.881 0.881 -4.290) 4.468 7.097 ( -6.282 6.282 -1.083) 8.950 7.815 ( -5.636 5.636 -18.392) 20.045 8.183 ( -5.848 5.848 -3.993) 9.184 8.491 ( -7.195 7.195 1.081) 10.232 9.331 ( 6.091 -6.091 0.553) 8.632 10.048 ( -6.267 6.267 13.234) 15.928 11.052 ( 23.679 -23.679 7.279) 34.269======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.809 ( 12.642 -12.642 -13.067) 22.144 4.883 ( 11.466 -11.466 -3.428) 16.574 5.498 ( -12.138 12.138 8.964) 19.366 5.966 ( -11.964 11.964 7.763) 18.616 6.500 ( -1.366 1.366 -6.965) 7.228 7.136 ( 0.987 -0.987 -4.099) 4.330 7.732 ( -5.437 5.437 -17.054) 18.707 8.272 ( -5.854 5.854 -3.847) 9.130 8.655 ( -5.636 5.636 1.594) 8.128 9.197 ( 5.693 -5.693 -0.205) 8.054 10.375 ( -9.521 9.521 12.745) 18.540 10.616 ( 21.600 -21.600 6.612) 31.255======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.339 ( 15.483 -15.483 -12.231) 25.081 4.495 ( 17.039 -17.039 -5.668) 24.755 5.886 ( -11.431 11.431 10.940) 19.520 6.358 ( -13.558 13.558 8.186) 20.848 6.463 ( -3.763 3.763 -9.055) 10.503 6.936 ( 11.825 -11.825 -5.554) 17.622 7.707 ( -6.871 6.871 -11.869) 15.339 8.354 ( -4.845 4.845 -3.252) 7.584 8.775 ( -4.144 4.144 0.482) 5.881 9.085 ( 3.766 -3.766 -0.394) 5.340 10.227 ( 18.267 -18.267 5.224) 26.357 10.756 ( -11.867 11.867 10.085) 19.580======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.855 ( 17.928 -17.928 -6.802) 26.251 4.023 ( 19.814 -19.814 -3.658) 28.258 6.216 ( -4.223 4.223 8.758) 10.601 6.486 ( -2.817 2.817 -4.006) 5.650 6.530 ( 10.578 -10.578 -8.558) 17.234 6.732 ( -12.972 12.972 4.757) 18.952 7.761 ( -6.512 6.512 -5.852) 10.911 8.413 ( -2.895 2.895 -1.789) 4.468 8.862 ( -3.557 3.557 -0.014) 5.030 9.028 ( 0.894 -0.894 -0.295) 1.298 9.912 ( 13.679 -13.679 2.733) 19.538 11.113 ( -11.427 11.427 5.739) 17.149======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.387 ( 20.159 -20.159 0.000) 28.509 3.534 ( 21.613 -21.613 0.000) 30.565 5.837 ( 29.257 -29.257 0.000) 41.376 6.557 ( -9.575 9.575 0.000) 13.541 6.678 ( -11.470 11.470 0.000) 16.221 7.040 ( -11.918 11.918 0.000) 16.855 7.860 ( -5.186 5.186 0.000) 7.335 8.443 ( -0.571 0.571 0.000) 0.808 8.939 ( -3.238 3.238 0.000) 4.580 9.034 ( -1.380 1.380 0.000) 1.951 9.673 ( 9.082 -9.082 0.000) 12.844 11.376 ( -8.733 8.733 0.000) 12.350======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.235 ( 0.000 -0.000 29.025) 29.025 3.235 ( 0.000 -0.000 29.025) 29.025 5.764 ( 0.000 -0.000 47.787) 47.787 6.584 ( -0.000 0.000 -18.717) 18.717 6.584 ( -0.000 0.000 -18.717) 18.717 6.794 ( -0.000 0.000 -26.493) 26.493 7.974 ( -0.000 0.000 -3.591) 3.591 7.974 ( -0.000 0.000 -3.591) 3.591 7.980 ( -0.000 0.000 -21.649) 21.649 9.613 ( 0.000 -0.000 4.762) 4.762 9.613 ( 0.000 -0.000 4.762) 4.762 12.536 ( 0.000 -0.000 12.671) 12.671======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.604 ( -4.963 4.963 26.423) 27.339 3.606 ( -5.023 5.023 26.360) 27.300 6.279 ( -0.733 0.733 39.455) 39.469 6.366 ( 1.250 -1.250 -17.423) 17.512 6.395 ( -1.124 1.124 -18.086) 18.155 6.484 ( -0.376 0.376 -26.171) 26.176 7.744 ( -1.319 1.319 -20.122) 20.208 7.945 ( -1.165 1.165 -3.948) 4.278 7.982 ( -4.144 4.144 -5.895) 8.313 9.647 ( 1.388 -1.388 3.989) 4.446 9.659 ( 0.316 -0.316 4.856) 4.876 12.569 ( 8.283 -8.283 9.974) 15.385======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.041 ( -8.374 8.374 23.586) 26.392 4.046 ( -8.984 8.984 23.777) 26.958 6.080 ( 3.432 -3.432 -27.088) 27.519 6.139 ( 2.388 -2.388 -15.596) 15.958 6.353 ( -5.913 5.913 -12.784) 15.276 6.680 ( -0.277 0.277 25.514) 25.517 7.593 ( -4.746 4.746 -18.754) 19.919 7.939 ( -2.360 2.360 -3.972) 5.188 8.035 ( -5.675 5.675 -3.594) 8.793 9.638 ( 2.942 -2.942 3.041) 5.153 9.725 ( -0.919 0.919 6.331) 6.463 12.399 ( 15.278 -15.278 7.638) 22.916======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.499 ( -9.994 9.994 20.699) 25.064 4.528 ( -11.151 11.151 20.900) 26.182 5.686 ( 5.088 -5.088 -25.318) 26.321 5.909 ( 3.416 -3.416 -13.525) 14.362 6.392 ( -6.961 6.961 -7.667) 12.478 6.871 ( -0.511 0.511 8.657) 8.687 7.524 ( -6.394 6.394 -17.008) 19.262 7.964 ( -3.669 3.669 -3.569) 6.298 8.169 ( -6.911 6.911 2.089) 9.994 9.582 ( 4.585 -4.585 1.955) 6.772 9.850 ( -3.044 3.044 8.060) 9.137 12.073 ( 20.172 -20.172 6.243) 29.203======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.948 ( -10.498 10.498 17.884) 23.244 4.976 ( -8.277 8.277 16.091) 19.898 5.290 ( 6.803 -6.803 -21.027) 23.123 5.702 ( 1.686 -1.686 -10.109) 10.387 6.443 ( -3.175 3.175 -5.781) 7.320 6.959 ( -4.199 4.199 0.003) 5.938 7.478 ( -6.254 6.254 -16.793) 18.979 8.023 ( -4.797 4.797 -3.053) 7.439 8.371 ( -6.854 6.854 4.927) 10.873 9.477 ( 6.020 -6.020 0.869) 8.558 10.040 ( -5.437 5.437 8.633) 11.560 11.652 ( 22.758 -22.758 5.483) 32.649======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.908 ( 9.488 -9.488 -14.263) 19.583 5.093 ( 7.957 -7.957 1.714) 11.383 5.374 ( -11.153 11.153 14.480) 21.412 5.758 ( -11.515 11.515 2.260) 16.440 6.391 ( 0.182 -0.182 -8.467) 8.471 7.069 ( -4.490 4.490 0.333) 6.359 7.429 ( -5.550 5.550 -15.028) 16.954 8.107 ( -5.436 5.436 -2.543) 8.098 8.563 ( -5.571 5.571 3.658) 8.687 9.338 ( 6.652 -6.652 0.088) 9.407 10.285 ( -8.276 8.276 7.479) 13.889 11.189 ( 23.156 -23.156 4.459) 33.049======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.542 ( 12.311 -12.311 -7.324) 18.888 4.811 ( 14.738 -14.738 -2.016) 20.940 5.776 ( -11.364 11.364 11.924) 20.012 6.110 ( -14.465 14.465 3.827) 20.812 6.279 ( -0.545 0.545 -10.490) 10.518 7.094 ( 4.197 -4.197 0.201) 5.939 7.432 ( -7.470 7.470 -8.185) 13.365 8.207 ( -5.482 5.482 -1.644) 7.924 8.697 ( -3.988 3.988 1.312) 5.791 9.192 ( 5.926 -5.926 -0.156) 8.382 10.574 ( -11.107 11.107 4.608) 16.369 10.723 ( 21.505 -21.505 2.538) 30.518======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.190 ( 15.295 -15.295 0.000) 21.630 4.428 ( 17.830 -17.830 0.000) 25.216 6.138 ( -12.464 12.464 0.000) 17.627 6.223 ( -2.542 2.542 0.000) 3.594 6.455 ( -13.970 13.970 0.000) 19.757 6.882 ( 13.952 -13.952 0.000) 19.732 7.566 ( -7.732 7.732 0.000) 10.935 8.314 ( -4.763 4.763 0.000) 6.736 8.784 ( -3.448 3.448 0.000) 4.877 9.080 ( 3.809 -3.809 0.000) 5.387 10.288 ( 18.208 -18.208 0.000) 25.749 10.872 ( -12.481 12.481 0.000) 17.651======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.831 ( 0.000 -0.000 23.824) 23.824 3.831 ( 0.000 -0.000 23.824) 23.824 6.154 ( -0.000 0.000 -29.474) 29.474 6.190 ( -0.000 0.000 -16.110) 16.110 6.190 ( -0.000 0.000 -16.110) 16.110 6.709 ( 0.000 -0.000 35.316) 35.316 7.490 ( -0.000 0.000 -20.442) 20.442 7.888 ( -0.000 0.000 -3.928) 3.928 7.888 ( -0.000 0.000 -3.928) 3.928 9.705 ( 0.000 -0.000 3.413) 3.413 9.705 ( 0.000 -0.000 3.413) 3.413 12.759 ( 0.000 -0.000 7.121) 7.121======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.139 ( -4.862 4.862 20.765) 21.873 4.139 ( -4.969 4.969 20.951) 22.098 5.815 ( 1.106 -1.106 -27.750) 27.794 6.007 ( 0.995 -0.995 -14.288) 14.357 6.075 ( -4.842 4.842 -13.511) 15.148 6.986 ( 3.122 -3.122 15.744) 16.351 7.333 ( -1.728 1.728 -8.869) 9.200 7.857 ( -1.141 1.141 -3.657) 3.997 7.897 ( -4.331 4.331 -1.704) 6.357 9.721 ( 1.565 -1.565 2.664) 3.464 9.753 ( -1.199 1.199 3.477) 3.868 12.734 ( 7.998 -7.998 4.793) 12.284======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.502 ( -8.247 8.247 16.793) 20.446 4.519 ( -9.073 9.073 17.988) 22.095 5.492 ( 2.061 -2.061 -22.993) 23.177 5.824 ( 2.076 -2.076 -12.286) 12.632 6.108 ( -9.094 9.094 -9.002) 15.699 6.966 ( 1.476 -1.476 -3.558) 4.125 7.303 ( 1.019 -1.019 -2.539) 2.920 7.860 ( -2.414 2.414 -2.945) 4.509 8.054 ( -7.192 7.192 4.819) 11.255 9.692 ( 3.288 -3.288 1.811) 4.990 9.847 ( -3.290 3.290 4.336) 6.360 12.523 ( 14.544 -14.544 3.552) 20.873======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.863 ( -9.707 9.707 9.342) 16.604 4.935 ( -10.956 10.956 14.961) 21.539 5.221 ( 3.135 -3.135 -12.819) 13.565 5.636 ( 3.055 -3.055 -10.666) 11.507 6.247 ( -8.872 8.872 -5.092) 13.541 6.916 ( -0.852 0.852 -2.513) 2.786 7.224 ( -0.420 0.420 -8.728) 8.748 7.900 ( -3.626 3.626 -2.040) 5.519 8.279 ( -6.873 6.873 5.559) 11.197 9.614 ( 5.061 -5.061 0.934) 7.218 9.994 ( -5.220 5.220 4.531) 8.662 12.176 ( 19.226 -19.226 2.934) 27.348======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.921 ( 3.609 -3.609 -8.482) 9.899 5.264 ( 0.633 -0.633 9.164) 9.208 5.281 ( -9.195 9.195 8.334) 15.445 5.510 ( -7.057 7.057 -6.896) 12.131 6.320 ( -1.322 1.322 -3.986) 4.402 6.980 ( -4.756 4.756 3.175) 7.438 7.160 ( -4.025 4.025 -10.748) 12.162 7.974 ( -4.548 4.548 -1.144) 6.533 8.472 ( -5.990 5.990 2.834) 8.932 9.489 ( 6.460 -6.460 0.250) 9.139 10.175 ( -6.888 6.888 3.108) 10.224 11.737 ( 22.023 -22.023 1.937) 31.205======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.732 ( 8.437 -8.437 0.000) 11.932 5.101 ( 11.743 -11.743 0.000) 16.607 5.580 ( -11.909 11.909 0.000) 16.842 5.797 ( -15.053 15.053 0.000) 21.289 6.257 ( 2.920 -2.920 0.000) 4.129 7.131 ( -1.534 1.534 0.000) 2.170 7.194 ( -8.317 8.317 0.000) 11.762 8.077 ( -5.185 5.185 0.000) 7.333 8.609 ( -4.818 4.818 0.000) 6.813 9.338 ( 6.864 -6.864 0.000) 9.708 10.371 ( -9.003 9.003 0.000) 12.733 11.240 ( 22.857 -22.857 0.000) 32.324======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.298 ( 0.000 -0.000 17.402) 17.402 4.298 ( 0.000 -0.000 17.402) 17.402 5.528 ( -0.000 0.000 -24.637) 24.637 5.868 ( -0.000 0.000 -12.299) 12.299 5.868 ( -0.000 0.000 -12.299) 12.299 6.971 ( -0.000 0.000 -13.837) 13.837 7.467 ( 0.000 -0.000 20.770) 20.770 7.806 ( -0.000 0.000 -3.162) 3.162 7.806 ( -0.000 0.000 -3.162) 3.162 9.766 ( 0.000 -0.000 2.055) 2.055 9.766 ( 0.000 -0.000 2.055) 2.055 12.863 ( 0.000 -0.000 2.471) 2.471======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.522 ( -4.446 4.446 12.656) 14.132 4.531 ( -5.301 5.301 13.333) 15.296 5.282 ( 0.213 -0.213 -17.874) 17.877 5.733 ( 0.997 -0.997 -9.638) 9.740 5.821 ( -6.595 6.595 -8.757) 12.793 6.838 ( -1.431 1.431 -11.264) 11.444 7.501 ( 9.463 -9.463 6.986) 15.097 7.789 ( -1.263 1.263 -2.248) 2.872 7.938 ( -8.417 8.417 5.184) 12.983 9.766 ( 1.678 -1.678 1.337) 2.724 9.813 ( -2.395 2.395 1.830) 3.850 12.798 ( 7.447 -7.447 1.352) 10.617======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.755 ( -6.685 6.685 4.843) 10.622 4.827 ( -9.922 9.922 8.262) 16.283 5.135 ( -0.296 0.296 -7.265) 7.277 5.605 ( 2.594 -2.594 -6.183) 7.189 5.959 ( -11.203 11.203 -3.830) 16.299 6.796 ( -3.394 3.394 -5.561) 7.346 7.317 ( 9.515 -9.515 0.568) 13.468 7.813 ( -2.536 2.536 -1.098) 3.751 8.174 ( -7.375 7.375 3.770) 11.090 9.720 ( 3.482 -3.482 0.602) 4.961 9.914 ( -4.693 4.693 1.549) 6.815 12.570 ( 13.750 -13.750 0.903) 19.467======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.889 ( -2.764 2.764 0.000) 3.909 5.143 ( -13.265 13.265 0.000) 18.760 5.156 ( -4.840 4.840 0.000) 6.845 5.478 ( 5.260 -5.260 0.000) 7.439 6.183 ( -9.122 9.122 0.000) 12.901 6.869 ( -5.670 5.670 0.000) 8.018 7.130 ( 5.960 -5.960 0.000) 8.429 7.876 ( -3.612 3.612 0.000) 5.108 8.350 ( -6.481 6.481 0.000) 9.165 9.624 ( 5.238 -5.238 0.000) 7.408 10.046 ( -6.009 6.009 0.000) 8.498 12.208 ( 18.715 -18.715 0.000) 26.467======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.587 ( 0.000 -0.000 7.320) 7.320 4.587 ( 0.000 -0.000 7.320) 7.320 5.122 ( -0.000 0.000 -9.899) 9.899 5.658 ( -0.000 0.000 -5.488) 5.488 5.658 ( -0.000 0.000 -5.488) 5.488 6.719 ( -0.000 0.000 -6.311) 6.311 7.754 ( -0.000 0.000 -1.229) 1.229 7.754 ( -0.000 0.000 -1.229) 1.229 7.814 ( 0.000 -0.000 8.238) 8.238 9.797 ( 0.000 -0.000 0.689) 0.689 9.797 ( 0.000 -0.000 0.689) 0.689 12.890 ( 0.000 -0.000 0.354) 0.354======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.670 ( -3.555 3.555 0.000) 5.028 4.694 ( -5.662 5.662 0.000) 8.008 5.075 ( -0.731 0.731 0.000) 1.034 5.613 ( 1.222 -1.222 0.000) 1.729 5.714 ( -7.463 7.463 0.000) 10.555 6.703 ( -1.769 1.769 0.000) 2.501 7.559 ( 10.643 -10.643 0.000) 15.052 7.763 ( -1.337 1.337 0.000) 1.891 8.021 ( -8.303 8.303 0.000) 11.742 9.782 ( 1.717 -1.717 0.000) 2.428 9.834 ( -2.850 2.850 0.000) 4.030 12.811 ( 7.169 -7.169 0.000) 10.139======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.930 ( 0.000 15.845 32.252) 35.934 1.990 ( 0.000 19.267 31.517) 36.939 3.483 ( 0.000 25.313 57.383) 62.718 7.352 ( -0.000 -8.044 -16.542) 18.394 7.374 ( -0.000 -5.901 -15.272) 16.372 7.641 ( -0.000 -3.124 -11.642) 12.054 8.074 ( -0.000 -1.288 -1.618) 2.068 8.223 ( 0.000 9.209 -1.396) 9.314 8.875 ( -0.000 8.537 -12.684) 15.290 9.283 ( 0.000 -5.846 6.777) 8.950 9.359 ( 0.000 1.090 5.529) 5.635 11.718 ( 0.000 -8.233 12.632) 15.078======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( -8.106 16.818 28.488) 34.061 2.581 ( -5.693 19.347 28.515) 34.926 4.426 ( -7.961 26.374 48.618) 55.881 7.065 ( -0.188 -9.232 -15.963) 18.441 7.126 ( 1.391 -6.298 -14.896) 16.232 7.424 ( 4.812 -4.657 -14.149) 15.653 8.065 ( -5.971 -2.305 -2.875) 7.017 8.304 ( -0.335 9.050 -3.152) 9.589 8.837 ( -1.904 9.633 -14.507) 17.518 9.278 ( -0.024 -8.106 6.243) 10.231 9.422 ( 2.325 1.518 5.566) 6.220 11.703 ( 5.977 -11.965 10.251) 16.851======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.117 ( -12.722 16.710 25.146) 32.763 3.184 ( -9.030 18.513 26.094) 33.244 5.311 ( -10.261 24.021 38.807) 46.779 6.776 ( 0.808 -10.265 -16.420) 19.381 6.907 ( -1.319 -4.480 -11.432) 12.349 7.118 ( 8.767 -5.739 -15.687) 18.864 8.082 ( -9.808 -3.312 -4.327) 11.220 8.361 ( -1.113 8.334 -5.532) 10.065 8.804 ( -2.081 9.568 -14.418) 17.429 9.248 ( -0.902 -9.875 5.819) 11.498 9.474 ( 5.084 3.553 6.474) 8.965 11.540 ( 11.544 -16.120 6.363) 20.823======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.726 ( -14.869 16.417 22.000) 31.219 3.784 ( -11.631 17.070 24.146) 31.776 6.016 ( -7.345 15.571 23.342) 29.004 6.461 ( 3.081 -8.582 -13.583) 16.360 6.735 ( 7.911 -5.591 -16.305) 18.965 6.837 ( -3.847 -1.984 -5.939) 7.349 8.114 ( -12.754 -3.967 -5.262) 14.356 8.393 ( -2.469 7.586 -8.364) 11.558 8.781 ( -1.717 9.809 -12.568) 16.035 9.210 ( -2.548 -11.464 5.340) 12.900 9.549 ( 7.750 7.812 9.233) 14.365 11.231 ( 16.164 -19.706 2.903) 25.652======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.299 ( -13.871 15.495 18.456) 27.805 4.360 ( -12.955 14.109 21.211) 28.580 6.018 ( 1.839 -12.755 -14.920) 19.715 6.290 ( 12.094 -1.927 -16.255) 20.353 6.537 ( 1.373 1.270 5.751) 6.048 6.963 ( -11.857 6.846 5.060) 14.597 8.166 ( -15.222 -4.076 -5.326) 16.635 8.394 ( -4.036 6.099 -11.995) 14.049 8.788 ( -1.281 10.093 -9.059) 13.622 9.163 ( -2.918 -11.563 3.690) 12.483 9.703 ( 8.183 13.073 13.881) 20.749 10.819 ( 19.111 -21.563 1.427) 28.848======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.758 ( -7.538 9.703 12.311) 17.393 4.805 ( -5.857 6.972 12.077) 15.125 5.698 ( -2.490 -9.401 -14.502) 17.461 5.947 ( 8.470 -3.019 -11.300) 14.441 6.572 ( 0.993 0.037 1.757) 2.018 7.203 ( -6.595 4.158 2.285) 8.124 8.240 ( -15.175 -3.250 -5.313) 16.403 8.351 ( -5.948 3.771 -14.820) 16.409 8.823 ( -1.937 5.794 -4.974) 7.878 9.109 ( -1.509 -6.196 1.197) 6.489 9.974 ( 6.459 17.138 18.117) 25.761 10.380 ( 19.254 -20.294 2.624) 28.097======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.650 ( 0.000 10.121 31.188) 32.789 2.702 ( 0.000 13.796 31.396) 34.294 4.735 ( 0.000 14.046 52.981) 54.811 6.954 ( -0.000 -5.655 -18.317) 19.170 6.998 ( -0.000 -2.282 -17.687) 17.834 7.293 ( -0.000 -1.930 -19.292) 19.388 8.023 ( -0.000 -1.885 -2.894) 3.454 8.150 ( 0.000 8.210 -5.018) 9.622 8.536 ( -0.000 9.021 -17.059) 19.297 9.426 ( 0.000 -5.776 5.912) 8.265 9.493 ( 0.000 0.404 6.146) 6.160 12.040 ( 0.000 -13.533 14.933) 20.153======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.145 ( -6.862 11.664 27.721) 30.848 3.233 ( -4.093 15.467 29.059) 33.172 5.476 ( -4.278 15.087 43.628) 46.360 6.687 ( 0.451 -6.342 -17.076) 18.221 6.780 ( -0.840 -2.516 -15.858) 16.078 7.020 ( 3.583 -1.978 -21.388) 21.776 7.985 ( -4.989 -3.023 -4.199) 7.187 8.163 ( -1.084 7.766 -9.700) 12.473 8.483 ( -1.580 12.390 -15.631) 20.008 9.411 ( -0.311 -8.370 5.593) 10.071 9.562 ( 2.803 2.255 6.758) 7.656 11.967 ( 7.148 -19.428 12.206) 24.032======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.678 ( -11.622 12.109 24.430) 29.640 3.786 ( -6.896 15.597 26.981) 31.918 6.093 ( -2.868 10.044 26.311) 28.309 6.416 ( 2.662 -4.888 -13.430) 14.537 6.604 ( -2.463 -2.301 -16.862) 17.196 6.738 ( 2.038 0.051 -14.651) 14.793 7.971 ( -9.094 -3.660 -5.499) 11.240 8.139 ( -3.865 7.272 -14.065) 16.298 8.489 ( -0.416 14.085 -11.898) 18.442 9.375 ( -1.402 -10.603 5.279) 11.927 9.646 ( 5.415 6.213 8.668) 11.960 11.725 ( 13.154 -24.011 9.181) 28.876======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.216 ( -13.651 11.845 21.304) 27.938 4.334 ( -8.815 14.145 24.273) 29.445 6.007 ( 4.083 -10.767 -16.945) 20.487 6.228 ( 9.376 -0.409 -18.006) 20.305 6.570 ( 0.136 1.704 1.223) 2.102 6.798 ( -11.866 8.767 6.434) 16.095 7.989 ( -12.608 -3.467 -5.583) 14.218 8.100 ( -6.182 5.996 -16.448) 18.566 8.542 ( 0.926 15.367 -7.499) 17.124 9.318 ( -1.607 -12.130 4.092) 12.902 9.791 ( 6.313 11.447 11.798) 17.609 11.356 ( 17.312 -26.567 7.245) 32.526======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.710 ( -11.502 10.057 17.805) 23.462 4.810 ( -6.544 9.251 18.053) 21.315 5.619 ( 3.614 -10.287 -20.649) 23.351 5.924 ( 8.289 -0.913 -12.901) 15.362 6.573 ( -1.001 0.172 -1.865) 2.123 7.077 ( -8.856 6.602 2.256) 11.274 8.025 ( -5.575 5.745 -15.770) 17.686 8.066 ( -16.140 -4.392 -6.584) 17.976 8.644 ( 1.419 15.174 -3.173) 15.567 9.230 ( -0.748 -12.156 2.347) 12.403 10.032 ( 5.341 16.641 14.544) 22.737 10.926 ( 19.166 -26.525 6.836) 33.431======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.913 ( 9.090 -6.435 -2.438) 11.401 4.955 ( 9.582 -3.795 0.241) 10.309 5.422 ( -12.778 5.856 -3.604) 14.510 5.867 ( -7.569 4.528 3.965) 9.670 6.561 ( -0.779 0.970 -2.964) 3.215 7.165 ( -2.821 -0.718 -4.744) 5.566 7.939 ( -4.562 5.598 -18.440) 19.804 8.157 ( -17.230 -4.805 -3.856) 18.298 8.759 ( 1.150 10.403 -0.571) 10.482 9.128 ( 0.100 -8.554 0.657) 8.580 10.364 ( 4.104 19.359 15.674) 25.245 10.508 ( 17.854 -22.098 7.193) 29.305======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.507 ( 16.699 -13.690 -13.766) 25.608 4.623 ( 20.185 -11.790 -7.590) 24.577 5.757 ( -15.595 11.274 7.360) 20.603 6.175 ( -17.126 5.391 9.661) 20.388 6.554 ( -1.137 2.754 -3.325) 4.465 7.008 ( 7.203 -9.022 -8.759) 14.491 7.867 ( -5.573 6.277 -15.592) 17.708 8.243 ( -16.204 -5.523 -4.157) 17.617 8.810 ( -1.603 -2.103 0.382) 2.672 9.080 ( 2.029 3.020 -0.788) 3.723 10.141 ( 16.321 -19.070 7.011) 26.062 10.772 ( 1.502 23.609 14.539) 27.767======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.990 ( 19.974 -15.166 -11.800) 27.717 4.134 ( 23.774 -15.391 -6.833) 29.133 6.114 ( -10.486 8.147 6.855) 14.944 6.460 ( -5.439 -2.722 1.897) 6.371 6.597 ( -1.141 -2.867 0.540) 3.133 6.691 ( -1.373 0.854 -7.608) 7.778 7.857 ( -6.065 6.158 -10.719) 13.769 8.303 ( -14.138 -6.449 -3.504) 15.929 8.784 ( -6.487 -9.631 0.371) 11.618 9.116 ( 4.213 10.417 -1.113) 11.292 9.864 ( 12.835 -13.288 5.322) 19.226 11.171 ( 1.665 23.451 11.358) 26.110======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.465 ( 23.021 -16.275 -6.736) 28.987 3.607 ( 25.741 -17.459 -4.017) 31.362 5.907 ( 31.686 -21.829 -2.330) 38.548 6.517 ( -12.474 7.972 2.170) 14.962 6.671 ( -13.316 6.709 -4.598) 15.604 6.947 ( -16.876 5.743 4.563) 18.401 7.893 ( -5.161 5.083 -5.582) 9.145 8.338 ( -10.665 -7.015 -1.708) 12.879 8.767 ( -11.106 -11.096 -0.069) 15.700 9.179 ( 5.066 11.378 -0.497) 12.465 9.668 ( 9.432 -7.676 2.727) 12.463 11.493 ( 3.928 20.830 6.266) 22.104======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.962 ( 25.994 -17.039 -0.000) 31.081 3.081 ( 27.262 -18.834 -0.000) 33.135 5.195 ( 41.891 -25.947 -0.000) 49.276 6.778 ( -14.825 9.406 0.000) 17.558 6.891 ( -14.365 7.326 0.000) 16.125 7.224 ( -16.684 4.862 0.000) 17.379 7.960 ( -3.804 3.657 0.000) 5.277 8.343 ( -6.415 -7.715 0.000) 10.034 8.783 ( -14.289 -11.274 0.000) 18.201 9.240 ( 5.682 10.335 -0.000) 11.793 9.531 ( 6.915 -3.585 -0.000) 7.789 11.677 ( 7.356 16.655 -0.000) 18.207======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.316 ( 0.000 6.995 27.831) 28.696 3.384 ( 0.000 12.063 28.880) 31.298 5.832 ( 0.000 6.411 44.004) 44.468 6.548 ( -0.000 -3.089 -17.384) 17.657 6.596 ( -0.000 -0.030 -17.961) 17.961 6.783 ( -0.000 -0.337 -25.445) 25.447 7.945 ( -0.000 -2.530 -3.930) 4.674 7.961 ( -0.000 3.111 -14.403) 14.736 8.173 ( 0.000 12.142 -11.742) 16.891 9.548 ( -0.000 -5.730 4.891) 7.534 9.628 ( 0.000 1.645 5.721) 5.953 12.353 ( -0.000 -15.719 12.261) 19.936======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.737 ( -6.701 8.372 24.586) 26.822 3.868 ( -2.894 14.788 27.025) 30.942 6.272 ( 3.415 -3.547 -1.657) 5.195 6.354 ( 2.356 0.627 -6.439) 6.885 6.406 ( -5.568 2.095 2.012) 6.280 6.538 ( -0.442 3.855 -17.840) 18.257 7.823 ( -1.686 5.108 -16.998) 17.829 7.897 ( -5.933 -3.240 -6.267) 9.218 8.219 ( 0.450 14.120 -7.134) 15.827 9.526 ( -0.627 -8.152 4.569) 9.366 9.717 ( 2.572 4.915 6.779) 8.760 12.218 ( 7.530 -22.102 9.633) 25.259======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.198 ( -11.868 8.638 21.364) 25.921 4.376 ( -4.620 15.306 24.948) 29.631 5.947 ( 4.890 -7.539 -22.648) 24.365 6.116 ( 5.605 -0.151 -16.384) 17.317 6.476 ( -5.174 3.885 -8.937) 11.033 6.737 ( -3.719 5.365 15.713) 17.015 7.738 ( -4.984 7.604 -17.921) 20.095 7.874 ( -10.280 -5.296 -5.018) 12.606 8.319 ( 1.434 15.796 -3.015) 16.145 9.478 ( -0.460 -10.062 3.857) 10.785 9.847 ( 3.818 9.588 8.777) 13.548 11.920 ( 13.396 -26.292 7.727) 30.503======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.665 ( -14.422 8.118 18.163) 24.572 4.854 ( -4.219 12.619 21.404) 25.203 5.536 ( 6.487 -7.850 -22.807) 24.977 5.874 ( 7.372 -0.005 -12.329) 14.365 6.494 ( -4.351 2.091 -5.225) 7.114 6.943 ( -5.586 5.142 2.425) 7.970 7.682 ( -5.867 7.191 -18.345) 20.559 7.906 ( -14.385 -5.599 -3.087) 15.742 8.472 ( 1.902 16.192 1.139) 16.343 9.393 ( 0.791 -11.250 2.605) 11.575 10.049 ( 3.804 14.614 10.447) 18.362 11.521 ( 17.087 -27.923 6.789) 33.433======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.049 ( 1.806 -0.749 6.764) 7.040 5.082 ( 5.412 -3.578 -4.292) 7.779 5.221 ( -6.188 4.382 1.799) 7.792 5.767 ( -2.755 6.005 -0.790) 6.654 6.479 ( -1.430 1.066 -6.613) 6.849 7.057 ( -6.396 2.815 -2.073) 7.289 7.615 ( -5.416 5.832 -17.646) 19.358 7.988 ( -16.159 -5.155 -2.742) 17.181 8.646 ( 2.199 14.169 2.488) 14.553 9.270 ( 1.908 -11.375 1.305) 11.607 10.322 ( 2.979 19.517 10.627) 22.421 11.080 ( 18.557 -27.022 6.142) 33.351======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.671 ( 13.672 -11.214 -12.573) 21.697 4.899 ( 18.480 -8.868 -2.954) 20.709 5.582 ( -16.183 8.269 11.950) 21.750 6.020 ( -13.112 8.372 7.468) 17.256 6.417 ( -1.274 3.293 -9.766) 10.385 7.074 ( -0.181 -4.572 -1.949) 4.973 7.563 ( -5.766 6.845 -13.676) 16.344 8.081 ( -16.469 -5.588 -2.775) 17.612 8.778 ( 2.296 9.269 1.501) 9.667 9.140 ( 2.069 -8.507 0.374) 8.763 10.638 ( 12.071 -6.064 6.977) 15.204 10.661 ( 7.531 5.693 6.849) 11.663======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.251 ( 16.956 -13.131 -6.805) 22.500 4.503 ( 22.687 -12.987 -2.817) 26.293 5.982 ( -15.022 7.978 11.228) 20.381 6.268 ( -11.463 1.872 -4.925) 12.616 6.453 ( -9.205 10.509 -1.595) 14.061 6.886 ( 11.662 -12.940 -2.072) 17.542 7.608 ( -6.920 7.784 -6.409) 12.230 8.171 ( -16.194 -6.413 -1.912) 17.523 8.823 ( -0.611 -1.778 0.453) 1.934 9.071 ( 2.979 2.111 -0.103) 3.653 10.254 ( 15.944 -19.079 2.710) 25.011 11.001 ( 0.700 25.329 5.322) 25.892======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.846 ( 20.179 -14.936 -0.000) 25.105 4.056 ( 24.701 -15.608 -0.000) 29.219 6.286 ( -2.165 0.970 0.000) 2.373 6.368 ( -16.747 8.695 0.000) 18.870 6.515 ( 17.334 -15.247 -0.000) 23.085 6.713 ( -15.600 7.644 0.000) 17.372 7.730 ( -6.269 6.703 -0.000) 9.177 8.260 ( -14.688 -6.833 0.000) 16.200 8.790 ( -5.969 -9.474 0.000) 11.198 9.105 ( 4.393 10.124 -0.000) 11.036 9.926 ( 12.810 -13.243 0.000) 18.425 11.302 ( 1.550 24.261 -0.000) 24.310======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.891 ( 0.000 5.167 23.085) 23.656 3.987 ( 0.000 12.715 24.486) 27.591 6.114 ( -0.000 -2.828 -27.184) 27.331 6.183 ( -0.000 -0.613 -14.723) 14.736 6.270 ( -0.000 5.766 -16.746) 17.711 6.685 ( 0.000 -1.231 30.378) 30.403 7.539 ( -0.000 4.344 -19.482) 19.960 7.852 ( -0.000 -3.183 -4.241) 5.303 8.023 ( 0.000 11.116 -3.405) 11.626 9.644 ( -0.000 -5.293 3.707) 6.462 9.745 ( 0.000 3.821 4.563) 5.952 12.575 ( -0.000 -15.996 7.406) 17.627======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.236 ( -7.223 6.096 19.445) 21.621 4.429 ( -1.975 16.347 22.383) 27.787 5.765 ( 1.953 -3.303 -26.064) 26.345 6.007 ( 4.313 0.796 -12.815) 13.545 6.223 ( -6.480 7.293 -11.285) 14.917 6.897 ( 1.561 -3.293 13.303) 13.793 7.419 ( -2.503 5.824 -14.929) 16.219 7.792 ( -6.068 -4.967 -3.837) 8.730 8.150 ( 0.844 14.823 0.906) 14.875 9.614 ( -0.073 -7.359 3.254) 8.046 9.857 ( 1.323 7.962 5.428) 9.726 12.389 ( 7.333 -21.969 5.617) 23.832======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.616 ( -13.255 5.851 15.013) 20.865 4.885 ( -2.598 17.079 19.791) 26.270 5.421 ( 4.500 -4.129 -20.765) 21.644 5.816 ( 7.302 1.303 -11.235) 13.463 6.300 ( -9.016 6.793 -6.608) 13.081 6.924 ( 0.821 -1.151 1.496) 2.058 7.358 ( -3.645 5.261 -14.200) 15.576 7.795 ( -11.441 -5.947 -2.480) 13.130 8.344 ( 1.349 15.698 4.251) 16.319 9.548 ( 1.241 -8.999 2.371) 9.389 10.022 ( 1.667 12.511 6.357) 14.132 12.061 ( 12.885 -25.702 4.698) 29.132======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.959 ( -13.281 1.990 0.633) 13.444 5.140 ( 4.364 -2.392 -3.547) 6.112 5.264 ( 2.135 9.957 13.679) 17.053 5.659 ( 3.742 6.125 -6.710) 9.826 6.366 ( -3.942 1.822 -5.893) 7.320 6.950 ( -4.010 2.400 0.622) 4.715 7.301 ( -5.247 5.328 -14.822) 16.601 7.852 ( -14.464 -5.904 -1.829) 15.729 8.546 ( 1.817 14.430 3.854) 15.046 9.437 ( 2.918 -10.213 1.295) 10.700 10.238 ( 1.896 16.914 5.995) 18.045 11.644 ( 16.475 -27.195 3.891) 32.034======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.782 ( 8.210 -7.707 -8.120) 13.883 5.163 ( 15.651 -5.355 1.021) 16.574 5.435 ( -16.661 5.407 6.807) 18.792 5.853 ( -7.280 16.080 5.932) 18.622 6.294 ( 0.787 -1.876 -7.886) 8.144 7.063 ( -5.520 0.675 3.105) 6.370 7.280 ( -6.305 6.729 -11.048) 14.391 7.940 ( -15.841 -5.773 -1.263) 16.907 8.703 ( 2.501 12.124 1.721) 12.498 9.290 ( 3.637 -10.574 0.430) 11.190 10.489 ( 1.700 21.184 3.860) 21.600 11.179 ( 18.135 -26.558 2.361) 32.246======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.514 ( 13.044 -10.519 -0.000) 16.757 4.862 ( 20.578 -9.878 -0.000) 22.825 5.766 ( -20.272 6.713 0.000) 21.354 6.178 ( -9.512 15.186 -0.000) 17.920 6.192 ( -0.252 -2.365 0.000) 2.378 7.067 ( 1.886 -7.032 0.000) 7.280 7.391 ( -7.635 8.939 -0.000) 11.756 8.047 ( -16.299 -6.075 0.000) 17.394 8.799 ( 2.619 8.230 -0.000) 8.637 9.144 ( 2.939 -8.133 0.000) 8.647 10.704 ( 17.896 -23.792 0.000) 29.771 10.755 ( 0.945 24.458 -0.000) 24.476======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.341 ( 0.000 3.713 16.582) 16.993 4.471 ( 0.000 14.246 18.180) 23.097 5.514 ( -0.000 -1.168 -23.717) 23.745 5.889 ( -0.000 1.890 -11.244) 11.401 5.958 ( -0.000 7.266 -11.537) 13.634 6.977 ( -0.000 -0.052 -9.273) 9.273 7.348 ( 0.000 -5.578 7.915) 9.683 7.763 ( -0.000 -3.721 -3.382) 5.028 8.014 ( 0.000 14.225 2.898) 14.517 9.713 ( -0.000 -4.670 2.364) 5.234 9.830 ( 0.000 5.882 2.929) 6.571 12.690 ( -0.000 -15.144 3.048) 15.447======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.585 ( -7.901 3.631 10.761) 13.835 4.853 ( -1.265 18.803 14.684) 23.891 5.271 ( 1.169 -0.785 -15.779) 15.842 5.757 ( 6.904 2.889 -9.137) 11.810 6.015 ( -9.944 9.585 -6.996) 15.482 6.892 ( -0.985 2.746 -8.180) 8.685 7.291 ( 4.551 -7.390 0.497) 8.693 7.725 ( -7.780 -5.507 -2.083) 9.757 8.233 ( 0.243 15.301 4.928) 16.077 9.671 ( 0.742 -6.525 1.732) 6.792 9.953 ( 0.024 10.243 3.006) 10.675 12.475 ( 6.912 -20.735 2.249) 21.972======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.808 ( -11.809 1.172 1.314) 11.939 5.131 ( 0.781 2.102 -2.682) 3.495 5.246 ( -2.088 18.755 10.265) 21.482 5.599 ( 9.636 2.184 -7.597) 12.464 6.186 ( -10.188 7.540 -3.107) 13.050 6.895 ( -2.875 4.732 -1.856) 5.840 7.141 ( 2.992 -5.025 -4.858) 7.603 7.756 ( -12.017 -6.244 -0.939) 13.575 8.439 ( 0.968 14.376 2.793) 14.677 9.584 ( 2.444 -8.240 0.817) 8.633 10.121 ( 0.320 14.196 2.305) 14.385 12.131 ( 12.357 -24.614 1.527) 27.584======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.851 ( -0.112 -3.980 0.000) 3.982 5.235 ( -12.691 4.038 0.000) 13.318 5.395 ( 14.285 -2.507 -0.000) 14.503 5.602 ( -4.639 21.501 -0.000) 21.996 6.280 ( -2.326 -0.694 0.000) 2.427 7.029 ( -6.141 8.345 -0.000) 10.361 7.053 ( -3.038 -1.639 0.000) 3.452 7.830 ( -14.450 -6.207 0.000) 15.727 8.595 ( 1.765 13.384 -0.000) 13.500 9.451 ( 3.760 -9.771 0.000) 10.469 10.307 ( 1.209 17.761 -0.000) 17.802 11.688 ( 16.183 -26.679 0.000) 31.203======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.606 ( -0.000 1.614 6.152) 6.360 4.776 ( -0.000 15.749 7.850) 17.597 5.133 ( -0.000 0.851 -8.830) 8.871 5.694 ( 0.000 3.124 -5.269) 6.126 5.764 ( -0.000 8.536 -5.023) 9.904 6.756 ( -0.000 3.272 -6.044) 6.873 7.482 ( -0.000 -12.775 2.357) 12.990 7.709 ( 0.000 -4.025 -1.308) 4.232 8.111 ( -0.000 14.941 3.569) 15.361 9.749 ( 0.000 -4.205 0.826) 4.285 9.874 ( -0.000 7.092 1.009) 7.164 12.727 ( 0.000 -14.237 0.647) 14.251======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.697 ( -7.501 1.046 0.000) 7.574 5.032 ( -0.241 19.274 -0.000) 19.275 5.108 ( -1.060 3.177 -0.000) 3.349 5.637 ( 8.436 2.940 -0.000) 8.933 5.930 ( -11.369 10.570 0.000) 15.524 6.781 ( -2.026 5.139 -0.000) 5.524 7.299 ( 7.365 -11.571 0.000) 13.716 7.701 ( -8.477 -5.691 0.000) 10.210 8.299 ( -0.007 14.516 -0.000) 14.516 9.690 ( 1.117 -6.167 0.000) 6.268 9.987 ( -0.510 11.076 -0.000) 11.087 12.499 ( 6.701 -20.064 0.000) 21.154======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.536 ( 0.000 12.191 24.615) 27.468 3.708 ( 0.000 15.508 28.132) 32.123 6.063 ( 0.000 13.818 33.591) 36.322 6.459 ( -0.000 -4.213 -12.737) 13.416 6.532 ( -0.000 -5.569 -18.315) 19.143 6.791 ( -0.000 -0.112 -20.292) 20.292 7.862 ( -0.000 -4.865 -4.885) 6.894 8.088 ( -0.000 7.446 -15.939) 17.593 8.489 ( 0.000 14.993 -10.574) 18.347 9.361 ( -0.000 -10.565 5.186) 11.769 9.709 ( 0.000 6.153 8.496) 10.490 11.878 ( -0.000 -25.055 9.520) 26.803======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.967 ( -6.566 11.793 21.265) 25.187 4.203 ( -2.921 14.163 26.779) 30.434 6.148 ( 8.145 -6.733 -14.997) 18.346 6.317 ( -3.558 -2.450 -16.270) 16.834 6.578 ( -0.016 4.683 2.102) 5.133 6.593 ( -3.614 6.314 4.110) 8.356 7.769 ( -5.547 -6.312 -5.662) 10.132 7.997 ( -2.638 8.106 -18.177) 20.076 8.563 ( 0.585 15.477 -6.331) 16.732 9.295 ( -0.412 -11.890 5.160) 12.968 9.901 ( 2.704 11.905 10.729) 16.253 11.629 ( 6.387 -28.742 7.283) 30.330======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.419 ( -11.798 10.805 17.855) 23.974 4.679 ( -4.294 11.344 24.156) 27.031 5.767 ( 8.578 -8.213 -19.415) 22.759 6.109 ( 6.236 -1.021 -14.842) 16.132 6.499 ( -5.764 -2.069 -5.336) 8.123 6.906 ( -4.666 8.757 7.015) 12.152 7.727 ( -11.791 -7.208 -5.284) 14.795 7.921 ( -4.063 8.018 -18.392) 20.470 8.678 ( 1.233 14.726 -2.179) 14.938 9.219 ( -0.029 -11.914 4.644) 12.787 10.161 ( 4.819 18.294 12.907) 22.901 11.273 ( 11.017 -29.833 6.292) 32.419======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.865 ( -13.503 9.391 14.755) 22.096 5.048 ( -0.083 4.629 15.850) 16.513 5.358 ( 8.331 -7.482 -18.392) 21.533 5.866 ( 6.226 -1.839 -8.695) 10.851 6.504 ( -5.159 -0.810 -3.290) 6.173 7.049 ( -5.223 3.284 -2.757) 6.757 7.749 ( -15.873 -5.655 -6.795) 18.169 7.854 ( -4.996 5.822 -15.712) 17.485 8.793 ( 1.597 8.179 0.641) 8.358 9.142 ( 1.307 -7.021 3.253) 7.848 10.491 ( 6.047 23.948 14.092) 28.436 10.875 ( 13.521 -28.064 6.218) 31.766======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.052 ( 0.000 8.843 20.889) 22.684 4.324 ( 0.000 15.437 26.061) 30.289 6.029 ( -0.000 -4.680 -25.594) 26.019 6.166 ( -0.000 -0.741 -10.614) 10.640 6.400 ( -0.000 4.377 -14.093) 14.757 6.705 ( 0.000 3.919 19.840) 20.224 7.679 ( -0.000 7.779 -18.858) 20.399 7.747 ( -0.000 -6.044 -5.123) 7.923 8.337 ( 0.000 15.819 -2.670) 16.043 9.472 ( -0.000 -9.872 4.539) 10.866 9.896 ( 0.000 10.182 7.829) 12.844 12.074 ( -0.000 -27.458 7.563) 28.480======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.400 ( -7.030 8.248 16.696) 19.905 4.786 ( -1.589 13.887 24.435) 28.150 5.672 ( 4.236 -4.824 -23.279) 24.148 6.037 ( 5.920 1.756 -9.418) 11.262 6.346 ( -6.822 2.435 -8.437) 11.120 6.886 ( -0.271 2.663 6.035) 6.602 7.580 ( -2.548 7.845 -17.817) 19.634 7.650 ( -6.854 -7.257 -4.708) 11.037 8.508 ( 0.935 16.258 1.423) 16.347 9.404 ( 0.300 -10.953 4.361) 11.793 10.128 ( 2.194 16.494 9.004) 18.919 11.788 ( 6.201 -30.342 6.335) 31.611======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.761 ( -13.452 6.867 11.150) 18.774 5.186 ( 0.723 7.638 18.612) 20.131 5.323 ( 7.103 -3.340 -15.208) 17.114 5.862 ( 9.380 1.815 -7.677) 12.256 6.385 ( -7.676 0.987 -5.127) 9.283 6.942 ( -2.307 2.345 -1.595) 3.656 7.496 ( -4.418 5.593 -17.027) 18.458 7.642 ( -13.182 -6.298 -4.093) 15.172 8.695 ( 1.766 14.333 2.926) 14.735 9.313 ( 1.802 -10.974 3.549) 11.674 10.417 ( 4.009 22.508 9.323) 24.690 11.414 ( 10.540 -30.622 5.606) 32.867======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.909 ( 3.751 -5.656 -13.808) 15.386 5.168 ( -6.098 4.078 10.040) 12.435 5.344 ( 10.545 -1.027 4.632) 11.563 5.833 ( -3.007 5.624 6.447) 9.068 6.380 ( -3.013 0.518 -8.327) 8.871 6.984 ( -5.384 -0.359 -0.996) 5.487 7.438 ( -5.431 6.709 -14.656) 17.009 7.695 ( -16.814 -7.253 -3.397) 18.624 8.830 ( 2.178 7.253 1.979) 7.827 9.209 ( 3.747 -6.623 2.342) 7.962 10.746 ( 5.199 27.373 8.050) 29.002 11.003 ( 12.943 -28.496 4.484) 31.618======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.594 ( 12.815 -8.747 -7.344) 17.166 5.025 ( 23.089 -7.649 -0.971) 24.342 5.556 ( -20.357 5.356 6.171) 21.936 6.058 ( -6.843 1.571 9.715) 11.986 6.316 ( -4.001 3.787 -10.528) 11.882 6.993 ( -1.338 -5.550 -0.125) 5.710 7.460 ( -6.110 8.693 -7.865) 13.220 7.773 ( -18.212 -8.397 -2.098) 20.164 8.821 ( 1.167 -7.905 0.727) 8.024 9.171 ( 5.260 6.142 0.875) 8.134 10.594 ( 13.543 -24.339 2.540) 27.969 11.087 ( 5.611 30.500 4.919) 31.399======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.274 ( 17.410 -10.582 -0.000) 20.374 4.630 ( 25.763 -11.538 -0.000) 28.228 5.908 ( -23.231 5.943 0.000) 23.979 6.160 ( -5.276 -0.461 0.000) 5.297 6.407 ( -11.194 4.664 0.000) 12.127 6.864 ( 9.280 -9.428 0.000) 13.229 7.586 ( -6.394 8.134 -0.000) 10.346 7.870 ( -18.550 -8.797 0.000) 20.530 8.692 ( -1.848 -14.451 0.000) 14.568 9.220 ( 5.506 11.430 -0.000) 12.687 10.218 ( 12.586 -18.468 0.000) 22.349 11.400 ( 6.032 31.047 -0.000) 31.627======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.454 ( -0.000 5.986 14.177) 15.389 4.855 ( -0.000 17.759 20.638) 27.227 5.476 ( -0.000 -2.277 -21.402) 21.523 5.954 ( 0.000 3.938 -8.243) 9.135 6.136 ( -0.000 6.927 -9.574) 11.817 6.944 ( -0.000 -2.250 1.046) 2.481 7.325 ( -0.000 3.526 -10.398) 10.980 7.641 ( 0.000 -7.042 -4.026) 8.112 8.364 ( 0.000 16.227 4.091) 16.735 9.560 ( 0.000 -8.749 3.223) 9.324 10.048 ( -0.000 13.938 5.408) 14.950 12.209 ( 0.000 -26.761 4.357) 27.113======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.677 ( -7.653 4.256 6.631) 10.984 5.245 ( 2.837 -1.532 -11.913) 12.341 5.273 ( -0.356 16.342 18.039) 24.343 5.853 ( 10.688 5.333 -7.408) 14.056 6.191 ( -10.076 4.859 -5.424) 12.431 6.921 ( 0.391 -0.312 -0.419) 0.653 7.232 ( -0.517 2.674 -12.507) 12.800 7.564 ( -8.879 -8.518 -2.798) 12.619 8.584 ( 1.062 15.305 3.858) 15.820 9.484 ( 1.172 -9.758 2.565) 10.158 10.289 ( 1.613 19.893 5.071) 20.593 11.900 ( 5.936 -29.419 3.489) 30.214======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.813 ( -6.701 -0.953 -4.026) 7.875 5.162 ( -1.702 1.593 1.909) 3.014 5.538 ( 12.407 3.875 7.043) 14.784 5.773 ( 1.610 13.020 0.773) 13.142 6.259 ( -5.401 -0.669 -5.201) 7.527 6.946 ( -2.894 -0.513 3.425) 4.514 7.156 ( -3.926 6.236 -12.012) 14.092 7.577 ( -14.858 -8.959 -1.583) 17.422 8.759 ( 2.006 12.774 1.849) 13.062 9.370 ( 3.134 -9.875 1.356) 10.449 10.563 ( 3.447 24.890 3.377) 25.354 11.505 ( 10.236 -29.991 2.156) 31.762======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.738 ( 5.417 -5.792 0.000) 7.930 5.328 ( -15.472 4.063 0.000) 15.996 5.337 ( 21.092 -3.595 -0.000) 21.396 6.017 ( -5.233 14.114 -0.000) 15.053 6.196 ( -0.296 -5.590 0.000) 5.598 7.004 ( -5.446 -3.265 0.000) 6.350 7.235 ( -5.926 9.774 -0.000) 11.430 7.654 ( -17.715 -8.671 0.000) 19.724 8.856 ( 2.364 6.154 -0.000) 6.593 9.237 ( 4.758 -5.941 0.000) 7.611 10.838 ( 4.869 28.615 -0.000) 29.027 11.056 ( 12.780 -28.366 0.000) 31.112======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.652 ( -0.000 2.236 3.219) 3.919 5.156 ( -0.000 1.063 -6.159) 6.250 5.217 ( -0.000 21.401 10.150) 23.686 5.794 ( -0.000 5.686 -5.262) 7.747 5.978 ( 0.000 8.768 -3.974) 9.627 6.859 ( 0.000 5.504 -4.069) 6.845 7.218 ( -0.000 -10.060 -1.398) 10.156 7.577 ( 0.000 -7.641 -1.548) 7.796 8.455 ( -0.000 15.429 2.714) 15.666 9.611 ( 0.000 -7.933 1.196) 8.022 10.131 ( -0.000 16.143 1.922) 16.257 12.272 ( 0.000 -25.524 1.359) 25.560======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.718 ( -6.194 0.695 0.000) 6.233 5.141 ( 0.333 1.719 -0.000) 1.750 5.536 ( -1.403 21.547 -0.000) 21.593 5.723 ( 13.547 4.049 -0.000) 14.139 6.120 ( -10.371 4.881 0.000) 11.462 6.931 ( -2.319 8.094 -0.000) 8.420 7.063 ( 3.004 -8.869 0.000) 9.364 7.531 ( -9.632 -9.106 0.000) 13.255 8.633 ( 1.082 14.556 -0.000) 14.597 9.513 ( 1.560 -9.233 0.000) 9.364 10.347 ( 1.367 21.134 -0.000) 21.179 11.940 ( 5.815 -28.755 0.000) 29.337======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.598 ( -0.000 6.554 10.366) 12.264 5.186 ( -0.000 10.658 23.075) 25.417 5.412 ( -0.000 -3.339 -18.435) 18.735 6.064 ( -0.000 5.665 -3.779) 6.809 6.202 ( 0.000 -2.167 -7.213) 7.531 6.933 ( -0.000 1.850 -1.137) 2.171 7.454 ( -0.000 -9.361 -5.006) 10.615 7.463 ( 0.000 7.894 -17.159) 18.887 8.716 ( 0.000 14.123 3.140) 14.468 9.336 ( 0.000 -10.317 4.472) 11.244 10.466 ( -0.000 23.090 8.963) 24.769 11.535 ( 0.000 -31.907 5.382) 32.358======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.764 ( -6.935 3.240 0.552) 7.675 5.204 ( 3.874 -2.007 -6.834) 8.108 5.520 ( 1.860 5.367 18.975) 19.807 5.945 ( 12.223 0.102 -3.183) 12.631 6.230 ( -10.677 0.276 -4.800) 11.710 6.922 ( 0.107 0.898 -2.392) 2.557 7.326 ( -4.786 -3.544 -7.762) 9.784 7.398 ( -6.864 2.215 -12.041) 14.036 8.868 ( 0.969 6.918 2.283) 7.349 9.278 ( 1.842 -5.531 3.724) 6.918 10.837 ( 2.334 28.108 7.670) 29.229 11.205 ( 4.681 -31.082 4.219) 31.715======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.698 ( -0.000 1.677 -0.399) 1.724 5.174 ( -0.000 0.393 -3.057) 3.082 5.635 ( -0.000 13.433 15.841) 20.770 5.947 ( -0.000 7.887 -7.481) 10.870 6.086 ( 0.000 -0.329 -2.823) 2.842 6.933 ( -0.000 -1.229 3.330) 3.550 7.122 ( 0.000 4.428 -12.491) 13.253 7.373 ( 0.000 -10.139 -1.936) 10.322 8.783 ( 0.000 12.684 1.912) 12.828 9.409 ( 0.000 -9.182 1.746) 9.346 10.606 ( -0.000 25.758 3.227) 25.959 11.622 ( 0.000 -31.209 2.069) 31.278======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.86e-04 2.01e-04 4.07e-04 4.07e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.722 ( -3.750 -0.428 0.000) 3.774 5.170 ( -0.699 0.770 -0.000) 1.040 5.778 ( 16.979 -0.425 -0.000) 16.985 5.937 ( -1.838 12.880 -0.000) 13.011 6.115 ( -7.945 -5.166 0.000) 9.477 6.927 ( -0.204 -2.740 0.000) 2.748 7.139 ( -2.305 10.220 -0.000) 10.477 7.310 ( -10.713 -10.054 0.000) 14.692 8.897 ( 1.067 5.902 -0.000) 5.998 9.322 ( 2.224 -4.863 0.000) 5.347 10.925 ( 2.244 29.469 -0.000) 29.555 11.255 ( 4.607 -30.925 0.000) 31.266=================== 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 3/40500 10.0 1742.779 1742.779 1742.779 -0.000 -0.000 0.000 3/40500 20.0 3076.368 3076.368 3076.368 -0.000 -0.000 0.000 3/40500 30.0 1875.810 1875.810 1875.810 -0.000 -0.000 0.000 3/40500 40.0 894.929 894.929 894.929 -0.000 -0.000 0.000 3/40500 50.0 462.847 462.847 462.847 -0.000 -0.000 0.000 3/40500 60.0 278.272 278.272 278.272 -0.000 -0.000 0.000 3/40500 70.0 190.797 190.797 190.797 -0.000 -0.000 0.000 3/40500 80.0 144.006 144.006 144.006 -0.000 -0.000 0.000 3/40500 90.0 116.225 116.225 116.225 -0.000 -0.000 0.000 3/40500 100.0 98.276 98.276 98.276 -0.000 -0.000 0.000 3/40500 110.0 85.859 85.859 85.859 -0.000 -0.000 0.000 3/40500 120.0 76.782 76.782 76.782 -0.000 -0.000 0.000 3/40500 130.0 69.843 69.843 69.843 -0.000 -0.000 0.000 3/40500 140.0 64.341 64.341 64.341 -0.000 -0.000 0.000 3/40500 150.0 59.848 59.848 59.848 -0.000 -0.000 0.000 3/40500 160.0 56.089 56.089 56.089 -0.000 -0.000 0.000 3/40500 170.0 52.881 52.881 52.881 -0.000 -0.000 0.000 3/40500 180.0 50.098 50.098 50.098 -0.000 -0.000 0.000 3/40500 190.0 47.653 47.653 47.653 -0.000 -0.000 0.000 3/40500 200.0 45.478 45.478 45.478 -0.000 -0.000 0.000 3/40500 210.0 43.527 43.527 43.527 -0.000 -0.000 0.000 3/40500 220.0 41.762 41.762 41.762 -0.000 -0.000 0.000 3/40500 230.0 40.155 40.155 40.155 -0.000 -0.000 0.000 3/40500 240.0 38.682 38.682 38.682 -0.000 -0.000 0.000 3/40500 250.0 37.327 37.327 37.327 -0.000 -0.000 0.000 3/40500 260.0 36.073 36.073 36.073 -0.000 -0.000 0.000 3/40500 270.0 34.909 34.909 34.909 -0.000 -0.000 0.000 3/40500 280.0 33.824 33.824 33.824 -0.000 -0.000 0.000 3/40500 290.0 32.810 32.810 32.810 -0.000 -0.000 0.000 3/40500 300.0 31.860 31.860 31.860 -0.000 -0.000 0.000 3/40500 310.0 30.968 30.968 30.968 -0.000 -0.000 0.000 3/40500 320.0 30.127 30.127 30.127 -0.000 -0.000 0.000 3/40500 330.0 29.333 29.333 29.333 -0.000 -0.000 0.000 3/40500 340.0 28.583 28.583 28.583 -0.000 -0.000 0.000 3/40500 350.0 27.872 27.872 27.872 -0.000 -0.000 0.000 3/40500 360.0 27.197 27.197 27.197 -0.000 -0.000 0.000 3/40500 370.0 26.556 26.556 26.556 -0.000 -0.000 0.000 3/40500 380.0 25.945 25.945 25.945 -0.000 -0.000 0.000 3/40500 390.0 25.363 25.363 25.363 -0.000 -0.000 0.000 3/40500 400.0 24.808 24.808 24.808 -0.000 -0.000 0.000 3/40500 410.0 24.277 24.277 24.277 -0.000 -0.000 0.000 3/40500 420.0 23.770 23.770 23.770 -0.000 -0.000 0.000 3/40500 430.0 23.284 23.284 23.284 -0.000 -0.000 0.000 3/40500 440.0 22.818 22.818 22.818 -0.000 -0.000 0.000 3/40500 450.0 22.370 22.370 22.370 -0.000 -0.000 0.000 3/40500 460.0 21.941 21.941 21.941 -0.000 -0.000 0.000 3/40500 470.0 21.528 21.528 21.528 -0.000 -0.000 0.000 3/40500 480.0 21.131 21.131 21.131 -0.000 -0.000 0.000 3/40500 490.0 20.749 20.749 20.749 -0.000 -0.000 0.000 3/40500 500.0 20.380 20.380 20.380 -0.000 -0.000 0.000 3/40500 510.0 20.025 20.025 20.025 -0.000 -0.000 0.000 3/40500 520.0 19.682 19.682 19.682 -0.000 -0.000 0.000 3/40500 530.0 19.351 19.351 19.351 -0.000 -0.000 0.000 3/40500 540.0 19.031 19.031 19.031 -0.000 -0.000 0.000 3/40500 550.0 18.722 18.722 18.722 -0.000 -0.000 0.000 3/40500 560.0 18.423 18.423 18.423 -0.000 -0.000 0.000 3/40500 570.0 18.133 18.133 18.133 -0.000 -0.000 0.000 3/40500 580.0 17.853 17.853 17.853 -0.000 -0.000 0.000 3/40500 590.0 17.581 17.581 17.581 -0.000 -0.000 0.000 3/40500 600.0 17.318 17.318 17.318 -0.000 -0.000 0.000 3/40500 610.0 17.062 17.062 17.062 -0.000 -0.000 0.000 3/40500 620.0 16.814 16.814 16.814 -0.000 -0.000 0.000 3/40500 630.0 16.573 16.573 16.573 -0.000 -0.000 0.000 3/40500 640.0 16.340 16.340 16.340 -0.000 -0.000 0.000 3/40500 650.0 16.112 16.112 16.112 -0.000 -0.000 0.000 3/40500 660.0 15.891 15.891 15.891 -0.000 -0.000 0.000 3/40500 670.0 15.676 15.676 15.676 -0.000 -0.000 0.000 3/40500 680.0 15.467 15.467 15.467 -0.000 -0.000 0.000 3/40500 690.0 15.264 15.264 15.264 -0.000 -0.000 0.000 3/40500 700.0 15.066 15.066 15.066 -0.000 -0.000 0.000 3/40500 710.0 14.873 14.873 14.873 -0.000 -0.000 0.000 3/40500 720.0 14.685 14.685 14.685 -0.000 -0.000 0.000 3/40500 730.0 14.502 14.502 14.502 -0.000 -0.000 0.000 3/40500 740.0 14.323 14.323 14.323 -0.000 -0.000 0.000 3/40500 750.0 14.149 14.149 14.149 -0.000 -0.000 0.000 3/40500 760.0 13.978 13.978 13.978 -0.000 -0.000 0.000 3/40500 770.0 13.812 13.812 13.812 -0.000 -0.000 0.000 3/40500 780.0 13.650 13.650 13.650 -0.000 -0.000 0.000 3/40500 790.0 13.492 13.492 13.492 -0.000 -0.000 0.000 3/40500 800.0 13.338 13.338 13.338 -0.000 -0.000 0.000 3/40500 810.0 13.187 13.187 13.187 -0.000 -0.000 0.000 3/40500 820.0 13.039 13.039 13.039 -0.000 -0.000 0.000 3/40500 830.0 12.895 12.895 12.895 -0.000 -0.000 0.000 3/40500 840.0 12.753 12.753 12.753 -0.000 -0.000 0.000 3/40500 850.0 12.615 12.615 12.615 -0.000 -0.000 0.000 3/40500 860.0 12.480 12.480 12.480 -0.000 -0.000 0.000 3/40500 870.0 12.348 12.348 12.348 -0.000 -0.000 0.000 3/40500 880.0 12.219 12.219 12.219 -0.000 -0.000 0.000 3/40500 890.0 12.092 12.092 12.092 -0.000 -0.000 0.000 3/40500 900.0 11.968 11.968 11.968 -0.000 -0.000 0.000 3/40500 910.0 11.846 11.846 11.846 -0.000 -0.000 0.000 3/40500 920.0 11.727 11.727 11.727 -0.000 -0.000 0.000 3/40500 930.0 11.611 11.611 11.611 -0.000 -0.000 0.000 3/40500 940.0 11.496 11.496 11.496 -0.000 -0.000 0.000 3/40500 950.0 11.384 11.384 11.384 -0.000 -0.000 0.000 3/40500 960.0 11.274 11.274 11.274 -0.000 -0.000 0.000 3/40500 970.0 11.167 11.167 11.167 -0.000 -0.000 0.000 3/40500 980.0 11.061 11.061 11.061 -0.000 -0.000 0.000 3/40500 990.0 10.957 10.957 10.957 -0.000 -0.000 0.000 3/40500 1000.0 10.855 10.855 10.855 -0.000 -0.000 0.000 3/40500Thermal conductivity related properties were written into "kappa-m151515.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:11:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|