# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/8b9afc26-b0b5-4051-8a44-3ef60a59f149/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 TiFe2Si / Fm-3m (225) / materials id 866141](https://mdr.nims.go.jp/datasets/dfcad4a6-a30b-4205-9241-51c792457b5a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:14:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [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 2.811265480000000 2.811265480000000 b 2.811265480000000 0.000000000000000 2.811265480000000 c 2.811265480000000 2.811265480000000 0.000000000000000Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 3 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 *4 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.622530960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.622530960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.622530960000000Atomic 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 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 2 6 Fe 0.25000000000000 0.25000000000000 0.75000000000000 55.845 > 3 7 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 2 8 Fe 0.25000000000000 0.75000000000000 0.25000000000000 55.845 > 3 9 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 2 10 Fe 0.75000000000000 0.25000000000000 0.25000000000000 55.845 > 3 11 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 2 12 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 > 3 *13 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 4 14 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 4 15 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 4 16 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 11.245061919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.245061919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245061919999999Atomic 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 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 2 34 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 2 35 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 2 36 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 2 37 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 2 38 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 2 39 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 2 40 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 2 41 Fe 0.12500000000000 0.12500000000000 0.37500000000000 55.845 > 3 42 Fe 0.62500000000000 0.12500000000000 0.37500000000000 55.845 > 3 43 Fe 0.12500000000000 0.62500000000000 0.37500000000000 55.845 > 3 44 Fe 0.62500000000000 0.62500000000000 0.37500000000000 55.845 > 3 45 Fe 0.12500000000000 0.12500000000000 0.87500000000000 55.845 > 3 46 Fe 0.62500000000000 0.12500000000000 0.87500000000000 55.845 > 3 47 Fe 0.12500000000000 0.62500000000000 0.87500000000000 55.845 > 3 48 Fe 0.62500000000000 0.62500000000000 0.87500000000000 55.845 > 3 49 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 2 50 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 2 51 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 2 52 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 2 53 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 2 54 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 2 55 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 2 56 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 2 57 Fe 0.12500000000000 0.37500000000000 0.12500000000000 55.845 > 3 58 Fe 0.62500000000000 0.37500000000000 0.12500000000000 55.845 > 3 59 Fe 0.12500000000000 0.87500000000000 0.12500000000000 55.845 > 3 60 Fe 0.62500000000000 0.87500000000000 0.12500000000000 55.845 > 3 61 Fe 0.12500000000000 0.37500000000000 0.62500000000000 55.845 > 3 62 Fe 0.62500000000000 0.37500000000000 0.62500000000000 55.845 > 3 63 Fe 0.12500000000000 0.87500000000000 0.62500000000000 55.845 > 3 64 Fe 0.62500000000000 0.87500000000000 0.62500000000000 55.845 > 3 65 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 2 66 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 2 67 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 2 68 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 2 69 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 2 70 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 2 71 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 2 72 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 2 73 Fe 0.37500000000000 0.12500000000000 0.12500000000000 55.845 > 3 74 Fe 0.87500000000000 0.12500000000000 0.12500000000000 55.845 > 3 75 Fe 0.37500000000000 0.62500000000000 0.12500000000000 55.845 > 3 76 Fe 0.87500000000000 0.62500000000000 0.12500000000000 55.845 > 3 77 Fe 0.37500000000000 0.12500000000000 0.62500000000000 55.845 > 3 78 Fe 0.87500000000000 0.12500000000000 0.62500000000000 55.845 > 3 79 Fe 0.37500000000000 0.62500000000000 0.62500000000000 55.845 > 3 80 Fe 0.87500000000000 0.62500000000000 0.62500000000000 55.845 > 3 81 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 2 82 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 2 83 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 2 84 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 2 85 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 2 86 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 2 87 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 2 88 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 2 89 Fe 0.37500000000000 0.37500000000000 0.37500000000000 55.845 > 3 90 Fe 0.87500000000000 0.37500000000000 0.37500000000000 55.845 > 3 91 Fe 0.37500000000000 0.87500000000000 0.37500000000000 55.845 > 3 92 Fe 0.87500000000000 0.87500000000000 0.37500000000000 55.845 > 3 93 Fe 0.37500000000000 0.37500000000000 0.87500000000000 55.845 > 3 94 Fe 0.87500000000000 0.37500000000000 0.87500000000000 55.845 > 3 95 Fe 0.37500000000000 0.87500000000000 0.87500000000000 55.845 > 3 96 Fe 0.87500000000000 0.87500000000000 0.87500000000000 55.845 > 3 *97 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 4 98 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 4 99 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 4 100 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 4 101 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 4 102 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 4 103 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 4 104 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 4 105 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 4 106 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 4 107 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 4 108 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 4 109 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 4 110 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 4 111 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 4 112 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 4 113 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 4 114 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 4 115 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 4 116 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 4 117 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 4 118 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 4 119 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 4 120 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 4 121 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 4 122 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 4 123 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 4 124 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 4 125 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 4 126 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 4 127 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 4 128 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 38.6089623 0.0000000 0.0000000 0.0000000 38.6089623 0.0000000 0.0000000 0.0000000 38.6089623-------------------------- Born effective charges -------------------------- 1 Ti 6.1045146 0.0000000 0.0000000 0.0000000 6.1045146 0.0000000 0.0000000 0.0000000 6.1045146 2 Fe -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 3 Fe -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 4 Si 4.2534489 0.0000000 0.0000000 0.0000000 4.2534489 0.0000000 0.0000000 0.0000000 4.2534489----------------------------------------------------------------------------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 (xx) 0.00000000 (xx) 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 04:14:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:14:09]-------------------------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 2.811265480000000 2.811265480000000 b 2.811265480000000 0.000000000000000 2.811265480000000 c 2.811265480000000 2.811265480000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 3 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 4 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085-------------------------------- supercell ---------------------------------Lattice vectors: a 11.245061919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.245061919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245061919999999Atomic 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 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 33 34 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 33 35 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 33 36 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 33 37 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 33 38 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 33 39 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 33 40 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 33 41 Fe 0.12500000000000 0.12500000000000 0.37500000000000 55.845 > 41 42 Fe 0.62500000000000 0.12500000000000 0.37500000000000 55.845 > 41 43 Fe 0.12500000000000 0.62500000000000 0.37500000000000 55.845 > 41 44 Fe 0.62500000000000 0.62500000000000 0.37500000000000 55.845 > 41 45 Fe 0.12500000000000 0.12500000000000 0.87500000000000 55.845 > 41 46 Fe 0.62500000000000 0.12500000000000 0.87500000000000 55.845 > 41 47 Fe 0.12500000000000 0.62500000000000 0.87500000000000 55.845 > 41 48 Fe 0.62500000000000 0.62500000000000 0.87500000000000 55.845 > 41 49 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 33 50 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 33 51 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 33 52 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 33 53 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 33 54 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 33 55 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 33 56 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 33 57 Fe 0.12500000000000 0.37500000000000 0.12500000000000 55.845 > 41 58 Fe 0.62500000000000 0.37500000000000 0.12500000000000 55.845 > 41 59 Fe 0.12500000000000 0.87500000000000 0.12500000000000 55.845 > 41 60 Fe 0.62500000000000 0.87500000000000 0.12500000000000 55.845 > 41 61 Fe 0.12500000000000 0.37500000000000 0.62500000000000 55.845 > 41 62 Fe 0.62500000000000 0.37500000000000 0.62500000000000 55.845 > 41 63 Fe 0.12500000000000 0.87500000000000 0.62500000000000 55.845 > 41 64 Fe 0.62500000000000 0.87500000000000 0.62500000000000 55.845 > 41 65 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 33 66 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 33 67 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 33 68 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 33 69 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 33 70 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 33 71 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 33 72 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 33 73 Fe 0.37500000000000 0.12500000000000 0.12500000000000 55.845 > 41 74 Fe 0.87500000000000 0.12500000000000 0.12500000000000 55.845 > 41 75 Fe 0.37500000000000 0.62500000000000 0.12500000000000 55.845 > 41 76 Fe 0.87500000000000 0.62500000000000 0.12500000000000 55.845 > 41 77 Fe 0.37500000000000 0.12500000000000 0.62500000000000 55.845 > 41 78 Fe 0.87500000000000 0.12500000000000 0.62500000000000 55.845 > 41 79 Fe 0.37500000000000 0.62500000000000 0.62500000000000 55.845 > 41 80 Fe 0.87500000000000 0.62500000000000 0.62500000000000 55.845 > 41 81 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 33 82 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 33 83 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 33 84 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 33 85 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 33 86 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 33 87 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 33 88 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 33 89 Fe 0.37500000000000 0.37500000000000 0.37500000000000 55.845 > 41 90 Fe 0.87500000000000 0.37500000000000 0.37500000000000 55.845 > 41 91 Fe 0.37500000000000 0.87500000000000 0.37500000000000 55.845 > 41 92 Fe 0.87500000000000 0.87500000000000 0.37500000000000 55.845 > 41 93 Fe 0.37500000000000 0.37500000000000 0.87500000000000 55.845 > 41 94 Fe 0.87500000000000 0.37500000000000 0.87500000000000 55.845 > 41 95 Fe 0.37500000000000 0.87500000000000 0.87500000000000 55.845 > 41 96 Fe 0.87500000000000 0.87500000000000 0.87500000000000 55.845 > 41 97 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 97 98 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 97 99 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 97 100 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 97 101 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 97 102 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 97 103 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 97 104 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 97 105 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 97 106 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 97 107 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 97 108 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 97 109 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 97 110 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 97 111 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 97 112 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 97 113 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 97 114 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 97 115 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 97 116 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 97 117 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 97 118 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 97 119 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 97 120 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 97 121 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 97 122 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 97 123 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 97 124 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 97 125 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 97 126 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 97 127 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 97 128 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 38.6089623 0.0000000 0.0000000 0.0000000 38.6089623 0.0000000 0.0000000 0.0000000 38.6089623-------------------------- Born effective charges -------------------------- 1 Ti 6.1045146 0.0000000 0.0000000 0.0000000 6.1045146 0.0000000 0.0000000 0.0000000 6.1045146 2 Fe -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 3 Fe -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 4 Si 4.2534489 0.0000000 0.0000000 0.0000000 4.2534489 0.0000000 0.0000000 0.0000000 4.2534489----------------------------------------------------------------------------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[ 97, 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 (yxz) 0.00000001 (yxz) 0.00000001 (yzx)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 04:14:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:14:12]-------------------------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 2.811265480000000 2.811265480000000 b 2.811265480000000 0.000000000000000 2.811265480000000 c 2.811265480000000 2.811265480000000 0.000000000000000Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 3 Fe 0.75000000000000 0.75000000000000 0.75000000000000 55.845 4 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085-------------------------------- supercell ---------------------------------Lattice vectors: a 11.245061919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.245061919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.245061919999999Atomic 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 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 33 34 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 33 35 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 33 36 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 33 37 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 33 38 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 33 39 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 33 40 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 33 41 Fe 0.12500000000000 0.12500000000000 0.37500000000000 55.845 > 41 42 Fe 0.62500000000000 0.12500000000000 0.37500000000000 55.845 > 41 43 Fe 0.12500000000000 0.62500000000000 0.37500000000000 55.845 > 41 44 Fe 0.62500000000000 0.62500000000000 0.37500000000000 55.845 > 41 45 Fe 0.12500000000000 0.12500000000000 0.87500000000000 55.845 > 41 46 Fe 0.62500000000000 0.12500000000000 0.87500000000000 55.845 > 41 47 Fe 0.12500000000000 0.62500000000000 0.87500000000000 55.845 > 41 48 Fe 0.62500000000000 0.62500000000000 0.87500000000000 55.845 > 41 49 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 33 50 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 33 51 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 33 52 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 33 53 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 33 54 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 33 55 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 33 56 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 33 57 Fe 0.12500000000000 0.37500000000000 0.12500000000000 55.845 > 41 58 Fe 0.62500000000000 0.37500000000000 0.12500000000000 55.845 > 41 59 Fe 0.12500000000000 0.87500000000000 0.12500000000000 55.845 > 41 60 Fe 0.62500000000000 0.87500000000000 0.12500000000000 55.845 > 41 61 Fe 0.12500000000000 0.37500000000000 0.62500000000000 55.845 > 41 62 Fe 0.62500000000000 0.37500000000000 0.62500000000000 55.845 > 41 63 Fe 0.12500000000000 0.87500000000000 0.62500000000000 55.845 > 41 64 Fe 0.62500000000000 0.87500000000000 0.62500000000000 55.845 > 41 65 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 33 66 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 33 67 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 33 68 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 33 69 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 33 70 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 33 71 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 33 72 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 33 73 Fe 0.37500000000000 0.12500000000000 0.12500000000000 55.845 > 41 74 Fe 0.87500000000000 0.12500000000000 0.12500000000000 55.845 > 41 75 Fe 0.37500000000000 0.62500000000000 0.12500000000000 55.845 > 41 76 Fe 0.87500000000000 0.62500000000000 0.12500000000000 55.845 > 41 77 Fe 0.37500000000000 0.12500000000000 0.62500000000000 55.845 > 41 78 Fe 0.87500000000000 0.12500000000000 0.62500000000000 55.845 > 41 79 Fe 0.37500000000000 0.62500000000000 0.62500000000000 55.845 > 41 80 Fe 0.87500000000000 0.62500000000000 0.62500000000000 55.845 > 41 81 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 33 82 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 33 83 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 33 84 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 33 85 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 33 86 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 33 87 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 33 88 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 33 89 Fe 0.37500000000000 0.37500000000000 0.37500000000000 55.845 > 41 90 Fe 0.87500000000000 0.37500000000000 0.37500000000000 55.845 > 41 91 Fe 0.37500000000000 0.87500000000000 0.37500000000000 55.845 > 41 92 Fe 0.87500000000000 0.87500000000000 0.37500000000000 55.845 > 41 93 Fe 0.37500000000000 0.37500000000000 0.87500000000000 55.845 > 41 94 Fe 0.87500000000000 0.37500000000000 0.87500000000000 55.845 > 41 95 Fe 0.37500000000000 0.87500000000000 0.87500000000000 55.845 > 41 96 Fe 0.87500000000000 0.87500000000000 0.87500000000000 55.845 > 41 97 Si 0.25000000000000 0.00000000000000 0.00000000000000 28.085 > 97 98 Si 0.75000000000000 0.00000000000000 0.00000000000000 28.085 > 97 99 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 97 100 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 97 101 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 97 102 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 97 103 Si 0.25000000000000 0.50000000000000 0.50000000000000 28.085 > 97 104 Si 0.75000000000000 0.50000000000000 0.50000000000000 28.085 > 97 105 Si 0.25000000000000 0.25000000000000 0.25000000000000 28.085 > 97 106 Si 0.75000000000000 0.25000000000000 0.25000000000000 28.085 > 97 107 Si 0.25000000000000 0.75000000000000 0.25000000000000 28.085 > 97 108 Si 0.75000000000000 0.75000000000000 0.25000000000000 28.085 > 97 109 Si 0.25000000000000 0.25000000000000 0.75000000000000 28.085 > 97 110 Si 0.75000000000000 0.25000000000000 0.75000000000000 28.085 > 97 111 Si 0.25000000000000 0.75000000000000 0.75000000000000 28.085 > 97 112 Si 0.75000000000000 0.75000000000000 0.75000000000000 28.085 > 97 113 Si 0.00000000000000 0.00000000000000 0.25000000000000 28.085 > 97 114 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 97 115 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 97 116 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 97 117 Si 0.00000000000000 0.00000000000000 0.75000000000000 28.085 > 97 118 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 97 119 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 97 120 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 97 121 Si 0.00000000000000 0.25000000000000 0.00000000000000 28.085 > 97 122 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 97 123 Si 0.00000000000000 0.75000000000000 0.00000000000000 28.085 > 97 124 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 97 125 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 97 126 Si 0.50000000000000 0.25000000000000 0.50000000000000 28.085 > 97 127 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 97 128 Si 0.50000000000000 0.75000000000000 0.50000000000000 28.085 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 38.6089623 0.0000000 0.0000000 0.0000000 38.6089623 0.0000000 0.0000000 0.0000000 38.6089623-------------------------- Born effective charges -------------------------- 1 Ti 6.1045146 0.0000000 0.0000000 0.0000000 6.1045146 0.0000000 0.0000000 0.0000000 6.1045146 2 Fe -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 3 Fe -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 0.0000000 0.0000000 0.0000000 -5.1789818 4 Si 4.2534489 0.0000000 0.0000000 0.0000000 4.2534489 0.0000000 0.0000000 0.0000000 4.2534489----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx)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: 1.17, Number of G-points: 307, Lambda: 0.76Running 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 8.24e-05 8.24e-05 2.01e-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 9.091 ( 0.000 0.000 0.000) 0.000 9.091 ( 0.000 0.000 0.000) 0.000 9.091 ( 0.000 0.000 0.000) 0.000 9.721 ( 0.000 0.000 0.000) 0.000 9.721 ( 0.000 0.000 0.000) 0.000 9.721 ( 0.000 0.000 0.000) 0.000 10.569 ( 0.000 0.000 0.000) 0.000 10.569 ( 0.000 0.000 0.000) 0.000 10.569 ( 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( -27.890 27.890 27.890) 48.307 1.009 ( -27.890 27.890 27.890) 48.307 1.646 ( -45.686 45.686 45.686) 79.131 9.114 ( -1.090 1.090 1.090) 1.888 9.114 ( -1.090 1.090 1.090) 1.888 9.546 ( 8.044 -8.044 -8.044) 13.933 9.658 ( 3.376 -3.376 -3.376) 5.847 9.658 ( 3.376 -3.376 -3.376) 5.847 10.313 ( -4.197 4.197 4.197) 7.269 10.589 ( -1.044 1.044 1.044) 1.808 10.589 ( -1.044 1.044 1.044) 1.808 12.334 ( -1.068 1.068 1.068) 1.850======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.972 ( -26.196 26.196 26.196) 45.372 1.972 ( -26.196 26.196 26.196) 45.372 3.232 ( -43.223 43.223 43.223) 74.865 9.132 ( 1.016 -1.016 -1.016) 1.759 9.132 ( 1.016 -1.016 -1.016) 1.759 9.235 ( 8.801 -8.801 -8.801) 15.244 9.516 ( 3.721 -3.721 -3.721) 6.445 9.516 ( 3.721 -3.721 -3.721) 6.445 10.441 ( -2.722 2.722 2.722) 4.715 10.632 ( -1.185 1.185 1.185) 2.053 10.632 ( -1.185 1.185 1.185) 2.053 12.361 ( -0.076 0.076 0.076) 0.132======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.871 ( -24.414 24.414 24.414) 42.286 2.871 ( -24.414 24.414 24.414) 42.286 4.708 ( -39.630 39.630 39.630) 68.642 8.951 ( 6.870 -6.870 -6.870) 11.899 8.974 ( 7.764 -7.764 -7.764) 13.448 8.974 ( 7.764 -7.764 -7.764) 13.448 9.455 ( -0.187 0.187 0.187) 0.324 9.455 ( -0.187 0.187 0.187) 0.324 10.500 ( -0.616 0.616 0.616) 1.066 10.665 ( -0.585 0.585 0.585) 1.013 10.665 ( -0.585 0.585 0.585) 1.013 12.311 ( 3.204 -3.204 -3.204) 5.550======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.715 ( -23.084 23.084 23.084) 39.982 3.715 ( -23.084 23.084 23.084) 39.982 6.039 ( -35.041 35.041 35.041) 60.693 8.627 ( 11.269 -11.269 -11.269) 19.518 8.627 ( 11.269 -11.269 -11.269) 19.518 8.761 ( 3.718 -3.718 -3.718) 6.441 9.482 ( -0.867 0.867 0.867) 1.501 9.482 ( -0.867 0.867 0.867) 1.501 10.491 ( 1.050 -1.050 -1.050) 1.819 10.671 ( 0.260 -0.260 -0.260) 0.450 10.671 ( 0.260 -0.260 -0.260) 0.450 12.121 ( 7.495 -7.495 -7.495) 12.982======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.516 ( -21.889 21.889 21.889) 37.912 4.516 ( -21.889 21.889 21.889) 37.912 7.182 ( -28.757 28.757 28.757) 49.808 8.191 ( 13.118 -13.118 -13.118) 22.720 8.191 ( 13.118 -13.118 -13.118) 22.720 8.694 ( -0.150 0.150 0.150) 0.260 9.506 ( -0.519 0.519 0.519) 0.899 9.506 ( -0.519 0.519 0.519) 0.899 10.431 ( 2.282 -2.282 -2.282) 3.953 10.649 ( 0.887 -0.887 -0.887) 1.536 10.649 ( 0.887 -0.887 -0.887) 1.536 11.789 ( 10.880 -10.880 -10.880) 18.845======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.258 ( -19.435 19.435 19.435) 33.663 5.258 ( -19.435 19.435 19.435) 33.663 7.708 ( 13.713 -13.713 -13.713) 23.751 7.708 ( 13.713 -13.713 -13.713) 23.751 8.015 ( -16.319 16.319 16.319) 28.266 8.818 ( -8.147 8.147 8.147) 14.112 9.520 ( -0.302 0.302 0.302) 0.523 9.520 ( -0.302 0.302 0.302) 0.523 10.318 ( 4.475 -4.475 -4.475) 7.752 10.614 ( 0.977 -0.977 -0.977) 1.692 10.614 ( 0.977 -0.977 -0.977) 1.692 11.388 ( 10.767 -10.767 -10.767) 18.649======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.829 ( -10.631 10.631 10.631) 18.413 5.829 ( -10.631 10.631 10.631) 18.413 7.277 ( 8.604 -8.604 -8.604) 14.902 7.277 ( 8.604 -8.604 -8.604) 14.902 8.317 ( -2.808 2.808 2.808) 4.863 9.239 ( -11.376 11.376 11.376) 19.704 9.528 ( -0.122 0.122 0.122) 0.211 9.528 ( -0.122 0.122 0.122) 0.211 10.099 ( 6.715 -6.715 -6.715) 11.631 10.587 ( 0.430 -0.430 -0.430) 0.744 10.587 ( 0.430 -0.430 -0.430) 0.744 11.101 ( 4.429 -4.429 -4.429) 7.672======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( 0.000 -0.000 46.202) 46.202 1.102 ( 0.000 -0.000 46.202) 46.202 1.972 ( 0.000 -0.000 81.363) 81.363 9.054 ( -0.000 0.000 -3.451) 3.451 9.054 ( -0.000 0.000 -3.451) 3.451 9.595 ( -0.000 0.000 -9.379) 9.379 9.595 ( -0.000 0.000 -9.379) 9.379 9.673 ( -0.000 0.000 -4.146) 4.146 10.122 ( -0.000 0.000 -7.412) 7.412 10.652 ( 0.000 -0.000 6.066) 6.066 10.652 ( 0.000 -0.000 6.066) 6.066 12.456 ( 0.000 -0.000 11.822) 11.822======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.838 ( -15.112 15.112 40.212) 45.538 1.866 ( -16.396 16.396 39.462) 45.771 3.160 ( -19.965 19.965 70.907) 76.322 9.011 ( -1.050 1.050 -7.520) 7.665 9.071 ( -4.489 4.489 -8.001) 10.213 9.355 ( 7.731 -7.731 -7.174) 13.077 9.462 ( 0.923 -0.923 -9.522) 9.611 9.568 ( 3.396 -3.396 -6.090) 7.756 10.161 ( -9.958 9.958 -12.876) 19.082 10.708 ( 1.786 -1.786 7.566) 7.976 10.723 ( 0.654 -0.654 6.852) 6.915 12.539 ( 5.868 -5.868 14.917) 17.070======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.691 ( -18.665 18.665 34.643) 43.553 2.718 ( -18.312 18.312 33.796) 42.577 4.497 ( -26.694 26.694 58.820) 69.893 8.876 ( 2.104 -2.104 -14.371) 14.676 8.945 ( 2.963 -2.963 -14.103) 14.713 9.166 ( 6.045 -6.045 -3.184) 9.122 9.369 ( -1.345 1.345 -6.135) 6.423 9.428 ( 0.077 -0.077 -5.990) 5.991 10.231 ( -9.973 9.973 -15.535) 20.983 10.742 ( 2.760 -2.760 7.024) 8.035 10.776 ( 1.653 -1.653 6.570) 6.974 12.527 ( 9.582 -9.582 13.191) 18.912======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.530 ( -18.470 18.470 29.733) 39.577 3.532 ( -19.256 19.256 31.302) 41.490 5.785 ( -27.661 27.661 48.581) 62.373 8.585 ( 5.865 -5.865 -17.655) 19.506 8.710 ( 3.138 -3.138 -12.538) 13.300 8.895 ( 10.419 -10.419 -6.308) 16.028 9.362 ( -3.276 3.276 -5.486) 7.181 9.423 ( -3.841 3.841 -5.683) 7.862 10.262 ( -8.438 8.438 -16.222) 20.138 10.742 ( 3.544 -3.544 5.801) 7.666 10.797 ( 2.799 -2.799 5.770) 6.997 12.383 ( 13.808 -13.808 9.065) 21.529======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.304 ( -18.664 18.664 26.448) 37.366 4.344 ( -18.958 18.958 29.135) 39.594 6.935 ( -25.146 25.146 38.483) 52.398 8.198 ( 8.524 -8.524 -18.253) 21.874 8.409 ( 11.114 -11.114 -12.199) 19.896 8.664 ( 1.341 -1.341 -5.315) 5.643 9.379 ( -3.849 3.849 -6.176) 8.232 9.440 ( -3.925 3.925 -7.217) 9.104 10.245 ( -6.328 6.328 -16.215) 18.521 10.720 ( 3.663 -3.663 5.410) 7.491 10.781 ( 3.798 -3.798 4.738) 7.162 12.091 ( 17.602 -17.602 5.144) 25.419======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.038 ( -18.181 18.181 23.069) 34.544 5.112 ( -17.495 17.495 26.512) 36.264 7.759 ( 10.346 -10.346 -17.406) 22.739 7.776 ( -8.226 8.226 7.946) 14.088 8.014 ( 5.106 -5.106 3.825) 8.172 8.687 ( -6.924 6.924 0.181) 9.794 9.399 ( -4.146 4.146 -6.319) 8.620 9.440 ( -3.892 3.892 -8.280) 9.943 10.170 ( -3.551 3.551 -16.832) 17.565 10.708 ( 3.158 -3.158 6.603) 7.971 10.733 ( 4.295 -4.295 3.563) 7.042 11.698 ( 19.110 -19.110 3.678) 27.275======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.680 ( -14.181 14.181 17.631) 26.704 5.755 ( -11.738 11.738 19.169) 25.358 7.335 ( 8.699 -8.699 -12.144) 17.286 7.415 ( 12.081 -12.081 -14.336) 22.303 8.287 ( -3.649 3.649 5.091) 7.250 9.045 ( -14.715 14.715 8.565) 22.504 9.427 ( -4.257 4.257 -5.733) 8.313 9.444 ( -4.136 4.136 -5.457) 8.000 9.996 ( 0.454 -0.454 -18.654) 18.665 10.668 ( 3.919 -3.919 2.316) 6.007 10.737 ( 2.556 -2.556 10.039) 10.670 11.326 ( 15.524 -15.524 5.418) 22.613======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.939 ( 6.880 -6.880 -3.476) 10.332 5.971 ( 4.108 -4.108 1.812) 6.085 7.138 ( -2.629 2.629 -3.972) 5.440 7.236 ( -5.186 5.186 8.031) 10.876 8.338 ( 0.309 -0.309 -1.026) 1.115 9.261 ( -2.322 2.322 -10.128) 10.647 9.440 ( 3.166 -3.166 -11.386) 12.235 9.462 ( -3.847 3.847 -4.758) 7.228 9.896 ( -9.114 9.114 -0.896) 12.920 10.610 ( 2.532 -2.532 1.110) 3.750 10.817 ( 4.601 -4.601 15.813) 17.099 11.153 ( 4.080 -4.080 7.703) 9.624======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.479 ( 18.361 -18.361 -15.579) 30.281 5.563 ( 20.053 -20.053 -12.488) 30.987 7.410 ( -15.051 15.051 4.620) 21.780 7.640 ( -12.043 12.043 17.991) 24.774 8.220 ( 9.450 -9.450 -4.773) 14.191 8.893 ( 11.033 -11.033 -16.232) 22.516 9.335 ( -5.760 5.760 -13.797) 16.022 9.493 ( -2.918 2.918 -3.715) 5.553 10.161 ( -8.293 8.293 2.660) 12.026 10.579 ( 0.640 -0.640 0.001) 0.905 10.847 ( 7.273 -7.273 14.329) 17.638 11.346 ( -7.400 7.400 14.474) 17.861======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.796 ( 22.098 -22.098 -17.048) 35.600 4.858 ( 24.165 -24.165 -15.664) 37.593 7.556 ( 21.812 -21.812 -17.171) 35.304 7.917 ( -9.839 9.839 5.019) 14.791 8.146 ( -11.750 11.750 18.296) 24.715 8.644 ( -0.851 0.851 -6.978) 7.081 9.318 ( -5.780 5.780 -12.473) 14.912 9.510 ( -1.780 1.780 -2.924) 3.859 10.329 ( -4.732 4.732 0.593) 6.718 10.576 ( -0.814 0.814 -1.008) 1.530 10.844 ( 5.457 -5.457 10.879) 13.338 11.744 ( -8.987 8.987 16.706) 20.991======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.049 ( 24.261 -24.261 -15.740) 37.749 4.072 ( 26.031 -26.031 -16.129) 40.192 6.571 ( 36.835 -36.835 -21.309) 56.283 8.305 ( -15.239 15.239 2.204) 21.664 8.615 ( -10.085 10.085 16.748) 21.998 8.674 ( -5.067 5.067 -1.656) 7.355 9.310 ( -5.144 5.144 -10.667) 12.912 9.505 ( -0.561 0.561 -2.732) 2.845 10.416 ( -2.679 2.679 -0.486) 3.820 10.586 ( -1.283 1.283 -1.922) 2.644 10.843 ( 4.186 -4.186 8.025) 9.972 12.117 ( -6.245 6.245 14.366) 16.864======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.245 ( 27.773 -27.773 -15.582) 42.255 3.275 ( 26.607 -26.607 -13.199) 39.876 5.361 ( 43.722 -43.722 -20.604) 65.175 8.667 ( -14.176 14.176 0.245) 20.049 8.818 ( -7.494 7.494 -0.613) 10.616 9.011 ( -7.386 7.386 14.358) 17.755 9.316 ( -4.586 4.586 -7.064) 9.590 9.471 ( 0.213 -0.213 -3.270) 3.284 10.446 ( -0.893 0.893 -1.665) 2.089 10.586 ( -0.956 0.956 -2.575) 2.908 10.830 ( 3.870 -3.870 5.550) 7.795 12.361 ( -1.912 1.912 10.129) 10.484======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.389 ( 30.100 -30.100 -12.673) 44.415 2.473 ( 29.815 -29.815 -9.089) 43.133 4.033 ( 49.781 -49.781 -15.198) 72.022 8.936 ( -6.792 6.792 -2.911) 10.037 9.029 ( -12.994 12.994 0.425) 18.381 9.252 ( 0.554 -0.554 7.750) 7.790 9.383 ( -5.636 5.636 -1.540) 8.118 9.463 ( -4.207 4.207 -1.298) 6.090 10.418 ( 1.193 -1.193 -2.449) 2.974 10.572 ( -0.431 0.431 -2.253) 2.334 10.787 ( 4.128 -4.128 3.169) 6.642 12.450 ( 1.871 -1.871 5.288) 5.913======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.553 ( 32.312 -32.312 0.000) 45.696 1.661 ( 33.208 -33.208 0.000) 46.963 2.685 ( 54.597 -54.597 0.000) 77.212 9.018 ( -3.310 3.310 -0.000) 4.681 9.209 ( 4.088 -4.088 0.000) 5.781 9.354 ( -12.541 12.541 -0.000) 17.735 9.525 ( -6.365 6.365 -0.000) 9.001 9.599 ( -5.081 5.081 -0.000) 7.185 10.343 ( 3.163 -3.163 0.000) 4.473 10.564 ( -0.198 0.198 -0.000) 0.280 10.707 ( 4.292 -4.292 0.000) 6.070 12.414 ( 3.375 -3.375 0.000) 4.773======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.185 ( 0.000 -0.000 44.922) 44.922 2.185 ( 0.000 -0.000 44.922) 44.922 3.823 ( 0.000 -0.000 74.124) 74.124 8.897 ( -0.000 0.000 -10.432) 10.432 8.897 ( -0.000 0.000 -10.432) 10.432 9.354 ( -0.000 0.000 -9.536) 9.536 9.354 ( -0.000 0.000 -9.536) 9.536 9.520 ( -0.000 0.000 -8.910) 8.910 9.857 ( -0.000 0.000 -14.833) 14.833 10.816 ( 0.000 -0.000 7.319) 7.319 10.816 ( 0.000 -0.000 7.319) 7.319 12.833 ( 0.000 -0.000 18.907) 18.907======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.820 ( -8.913 8.913 41.794) 43.654 2.829 ( -9.451 9.451 41.105) 43.223 4.809 ( -11.247 11.247 66.627) 68.499 8.739 ( 1.056 -1.056 -14.969) 15.043 8.774 ( -1.165 1.165 -15.675) 15.761 9.199 ( 2.957 -2.957 -6.963) 8.122 9.259 ( -0.864 0.864 -7.488) 7.587 9.366 ( 2.394 -2.394 -10.983) 11.493 9.787 ( -9.069 9.069 -18.292) 22.340 10.881 ( 1.763 -1.763 7.056) 7.484 10.890 ( 1.030 -1.030 7.037) 7.186 12.963 ( 8.179 -8.179 19.300) 22.501======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.553 ( -12.437 12.437 36.218) 40.262 3.557 ( -13.034 13.034 37.674) 41.941 5.883 ( -16.971 16.971 56.454) 61.344 8.489 ( 3.667 -3.667 -17.488) 18.241 8.581 ( 0.568 -0.568 -16.064) 16.084 8.996 ( 6.673 -6.673 -10.977) 14.476 9.216 ( -2.500 2.500 -7.044) 7.882 9.231 ( -2.838 2.838 -10.625) 11.358 9.805 ( -10.904 10.904 -19.663) 24.988 10.901 ( 3.322 -3.322 6.619) 8.117 10.931 ( 2.295 -2.295 6.322) 7.107 12.905 ( 14.761 -14.761 16.838) 26.820======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.268 ( -13.576 13.576 32.223) 37.509 4.318 ( -14.890 14.890 34.257) 40.211 6.913 ( -18.354 18.354 44.782) 51.760 8.161 ( 6.248 -6.248 -17.645) 19.733 8.386 ( 1.407 -1.407 -14.304) 14.442 8.674 ( 7.045 -7.045 -11.886) 15.510 9.199 ( -5.420 5.420 -12.636) 14.779 9.201 ( -3.658 3.658 -7.981) 9.511 9.823 ( -10.165 10.165 -19.951) 24.590 10.890 ( 4.137 -4.137 6.939) 9.076 10.930 ( 3.602 -3.602 5.343) 7.382 12.669 ( 19.812 -19.812 13.244) 30.991======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.959 ( -14.117 14.117 28.585) 34.866 5.064 ( -15.127 15.127 30.867) 37.555 7.710 ( -9.630 9.630 17.955) 22.536 7.782 ( 8.437 -8.437 -16.409) 20.289 8.137 ( 4.655 -4.655 -4.908) 8.211 8.514 ( -4.194 4.194 -5.536) 8.113 9.185 ( -6.300 6.300 -12.609) 15.439 9.200 ( -4.644 4.644 -8.693) 10.895 9.805 ( -8.116 8.116 -19.877) 22.953 10.880 ( 3.987 -3.987 8.083) 9.856 10.888 ( 4.693 -4.693 4.171) 7.839 12.302 ( 22.546 -22.546 10.845) 33.679======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.601 ( -12.988 12.988 24.188) 30.372 5.732 ( -11.997 11.997 24.683) 29.952 7.396 ( 8.558 -8.558 -12.349) 17.291 7.506 ( 11.338 -11.338 -16.893) 23.291 8.246 ( -3.348 3.348 0.683) 4.784 8.771 ( -13.174 13.174 2.473) 18.794 9.218 ( -5.609 5.609 -8.735) 11.800 9.249 ( -8.229 8.229 -1.240) 11.703 9.725 ( -4.370 4.370 -19.103) 20.078 10.811 ( 5.210 -5.210 2.916) 7.925 10.903 ( 2.605 -2.605 9.476) 10.167 11.894 ( 21.901 -21.901 10.795) 32.800======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.068 ( 2.988 -2.988 5.402) 6.858 6.069 ( -3.370 3.370 14.029) 14.817 7.078 ( 5.776 -5.776 -12.266) 14.737 7.223 ( -2.121 2.121 4.413) 5.336 8.283 ( -2.553 2.553 -4.457) 5.736 8.943 ( -9.060 9.060 -13.904) 18.907 9.258 ( -6.224 6.224 -8.363) 12.141 9.403 ( 2.331 -2.331 -11.462) 11.926 9.702 ( -9.497 9.497 5.476) 14.504 10.718 ( 4.780 -4.780 1.799) 6.996 11.002 ( -0.937 0.937 11.693) 11.768 11.554 ( 17.471 -17.471 11.630) 27.308======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.752 ( 17.129 -17.129 -9.817) 26.137 5.899 ( 17.897 -17.897 -7.111) 26.290 7.140 ( -11.688 11.688 4.351) 17.092 7.566 ( -11.724 11.724 17.215) 23.902 8.273 ( -0.925 0.925 -4.504) 4.690 8.950 ( -0.523 0.523 -13.824) 13.844 9.019 ( 5.642 -5.642 -19.079) 20.680 9.310 ( -6.161 6.161 -7.847) 11.725 10.033 ( -7.983 7.983 7.834) 13.742 10.636 ( 3.379 -3.379 0.984) 4.879 11.202 ( 2.399 -2.399 15.348) 15.719 11.385 ( 3.286 -3.286 10.230) 11.236======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.149 ( 21.811 -21.811 -11.470) 32.909 5.271 ( 23.807 -23.807 -11.238) 35.494 7.502 ( -11.406 11.406 3.413) 16.487 8.069 ( -12.461 12.461 17.262) 24.668 8.118 ( 15.488 -15.488 -3.465) 22.176 8.511 ( 2.971 -2.971 -15.212) 15.781 8.999 ( -7.686 7.686 -12.533) 16.590 9.359 ( -5.411 5.411 -7.234) 10.530 10.246 ( -4.670 4.670 3.756) 7.598 10.585 ( 1.617 -1.617 0.403) 2.323 11.147 ( 9.419 -9.419 10.266) 16.818 11.694 ( -10.638 10.638 13.264) 20.057======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.477 ( 24.127 -24.127 -9.422) 35.398 4.545 ( 26.475 -26.475 -9.944) 38.739 7.219 ( 31.687 -31.687 -10.175) 45.953 8.003 ( -11.062 11.062 2.383) 15.825 8.483 ( -6.793 6.793 -6.305) 11.491 8.545 ( -11.524 11.524 14.511) 21.821 9.045 ( -6.824 6.824 -8.665) 12.970 9.391 ( -4.054 4.054 -6.474) 8.648 10.362 ( -2.727 2.727 1.579) 4.167 10.565 ( 0.364 -0.364 -0.124) 0.530 11.056 ( 6.663 -6.663 6.412) 11.397 12.089 ( -9.552 9.552 11.073) 17.467======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.791 ( 28.646 -28.646 -6.542) 41.036 3.792 ( 26.006 -26.006 -5.613) 37.204 6.220 ( 41.617 -41.617 -7.680) 59.354 8.331 ( -14.118 14.118 0.549) 19.974 8.610 ( -7.832 7.832 -2.886) 11.446 8.951 ( -10.240 10.240 10.132) 17.674 9.120 ( -5.968 5.968 -4.035) 9.355 9.393 ( -1.974 1.974 -5.325) 6.012 10.419 ( -1.177 1.177 0.313) 1.694 10.558 ( -0.042 0.042 -0.513) 0.517 10.979 ( 4.684 -4.684 3.015) 7.278 12.378 ( -5.696 5.696 6.242) 10.191======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.046 ( 30.438 -30.438 0.000) 43.046 3.114 ( 28.159 -28.159 0.000) 39.823 5.111 ( 47.203 -47.203 0.000) 66.756 8.680 ( -14.911 14.911 -0.000) 21.087 8.767 ( -6.949 6.949 -0.000) 9.828 9.236 ( -5.748 5.748 -0.000) 8.129 9.255 ( -9.201 9.201 -0.000) 13.012 9.361 ( 1.220 -1.220 0.000) 1.725 10.429 ( 0.364 -0.364 0.000) 0.514 10.555 ( -0.099 0.099 -0.000) 0.140 10.898 ( 3.838 -3.838 0.000) 5.428 12.497 ( -1.243 1.243 -0.000) 1.757======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.226 ( 0.000 -0.000 42.806) 42.806 3.226 ( 0.000 -0.000 42.806) 42.806 5.468 ( 0.000 -0.000 64.305) 64.305 8.567 ( -0.000 0.000 -16.412) 16.412 8.567 ( -0.000 0.000 -16.412) 16.412 9.159 ( -0.000 0.000 -7.489) 7.489 9.159 ( -0.000 0.000 -7.489) 7.489 9.247 ( -0.000 0.000 -14.092) 14.092 9.427 ( -0.000 0.000 -21.060) 21.060 10.986 ( 0.000 -0.000 6.898) 6.898 10.986 ( 0.000 -0.000 6.898) 6.898 13.293 ( 0.000 -0.000 18.618) 18.618======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.795 ( -5.680 5.680 40.030) 40.828 3.799 ( -6.043 6.043 40.415) 41.309 6.282 ( -7.079 7.079 57.110) 57.981 8.346 ( 1.766 -1.766 -17.266) 17.446 8.377 ( -0.664 0.664 -17.083) 17.109 8.975 ( 4.569 -4.569 -13.266) 14.756 9.057 ( 0.242 -0.242 -14.622) 14.626 9.083 ( -1.220 1.220 -7.885) 8.071 9.323 ( -9.466 9.466 -19.452) 23.613 11.043 ( 1.858 -1.858 6.595) 7.100 11.050 ( 1.323 -1.323 6.345) 6.615 13.393 ( 8.815 -8.815 15.885) 20.192======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.418 ( -8.360 8.360 36.364) 38.238 4.450 ( -9.772 9.772 37.157) 39.644 7.114 ( -10.473 10.473 45.793) 48.128 8.076 ( 3.903 -3.903 -16.811) 17.694 8.205 ( -1.217 1.217 -15.165) 15.263 8.667 ( 6.000 -6.000 -15.868) 17.994 8.920 ( -3.736 3.736 -15.533) 16.407 9.027 ( -2.452 2.452 -8.976) 9.623 9.339 ( -10.295 10.295 -18.705) 23.704 11.063 ( 3.097 -3.097 6.975) 8.236 11.072 ( 2.805 -2.805 5.489) 6.772 13.262 ( 16.021 -16.021 12.387) 25.822======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.044 ( -9.657 9.657 32.884) 35.607 5.128 ( -11.700 11.700 33.569) 37.425 7.738 ( -4.752 4.752 14.215) 15.723 7.767 ( 6.058 -6.058 -15.244) 17.486 8.094 ( -2.230 2.230 -6.111) 6.876 8.398 ( 0.982 -0.982 -7.421) 7.550 8.875 ( -6.970 6.970 -11.731) 15.322 8.987 ( -3.758 3.758 -9.951) 11.281 9.356 ( -9.672 9.672 -18.502) 23.009 11.046 ( 4.274 -4.274 4.388) 7.468 11.071 ( 3.564 -3.564 8.081) 9.524 12.950 ( 20.657 -20.657 9.737) 30.793======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.647 ( -9.838 9.838 29.130) 32.282 5.774 ( -10.884 10.884 28.188) 32.116 7.441 ( 7.200 -7.200 -11.888) 15.652 7.557 ( 9.443 -9.443 -16.116) 20.930 8.116 ( -3.945 3.945 -8.198) 9.916 8.502 ( -8.136 8.136 -5.322) 12.677 8.973 ( -5.224 5.224 -10.327) 12.697 9.053 ( -10.723 10.723 6.392) 16.456 9.366 ( -8.051 8.051 -13.639) 17.767 10.975 ( 5.444 -5.444 3.124) 8.309 11.089 ( 3.421 -3.421 9.002) 10.220 12.546 ( 22.129 -22.129 9.017) 32.568======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.169 ( -6.312 6.312 23.100) 24.765 6.206 ( -0.724 0.724 13.280) 13.320 7.110 ( 10.228 -10.228 -15.102) 20.912 7.236 ( 0.548 -0.548 0.479) 0.911 8.109 ( -4.570 4.570 -10.073) 11.968 8.564 ( -8.408 8.408 -14.252) 18.561 8.991 ( -6.569 6.569 -10.190) 13.789 9.225 ( -4.579 4.579 -13.778) 15.224 9.585 ( -9.994 9.994 13.770) 19.733 10.868 ( 5.877 -5.877 1.922) 8.531 11.131 ( 1.666 -1.666 9.146) 9.445 12.145 ( 20.536 -20.536 9.581) 30.581======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.050 ( 14.848 -14.848 -4.223) 21.418 6.238 ( 14.855 -14.855 -1.237) 21.045 6.977 ( -7.045 7.045 6.056) 11.659 7.492 ( -10.774 10.774 15.128) 21.471 8.096 ( -5.176 5.176 -11.170) 13.354 8.602 ( -8.739 8.739 -13.014) 17.948 9.040 ( -7.364 7.364 -9.668) 14.210 9.056 ( 5.596 -5.596 -12.455) 14.757 9.956 ( -7.844 7.844 10.232) 15.091 10.752 ( 5.224 -5.224 1.045) 7.461 11.259 ( -3.932 3.932 9.314) 10.848 11.810 ( 17.046 -17.046 9.161) 25.789======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.549 ( 20.588 -20.588 -6.431) 29.817 5.709 ( 22.111 -22.111 -7.235) 32.095 7.312 ( -10.041 10.041 8.947) 16.784 7.962 ( -12.626 12.626 14.571) 23.047 8.107 ( -6.487 6.487 -9.389) 13.127 8.658 ( 16.816 -16.816 -9.280) 25.528 8.676 ( -8.435 8.435 -9.055) 14.976 9.108 ( -7.349 7.349 -8.464) 13.404 10.188 ( -4.666 4.666 4.732) 8.120 10.654 ( 3.656 -3.656 0.546) 5.199 11.503 ( 4.014 -4.014 9.394) 10.976 11.586 ( -0.963 0.963 6.025) 6.177======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.960 ( 23.258 -23.258 -4.153) 33.153 5.074 ( 25.096 -25.096 -4.631) 35.792 7.575 ( -2.332 2.332 2.297) 4.019 8.063 ( 18.549 -18.549 -1.136) 26.257 8.223 ( -7.043 7.043 -7.511) 12.474 8.404 ( -12.411 12.411 9.185) 19.810 8.792 ( -7.924 7.924 -4.493) 12.073 9.187 ( -6.407 6.407 -5.656) 10.681 10.313 ( -3.132 3.132 1.569) 4.698 10.593 ( 1.922 -1.922 0.221) 2.727 11.315 ( 10.202 -10.202 3.664) 14.886 11.920 ( -12.425 12.425 5.135) 18.306======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.363 ( 24.812 -24.812 0.000) 35.090 4.421 ( 27.343 -27.343 0.000) 38.669 7.096 ( 34.587 -34.587 0.000) 48.913 8.034 ( -10.438 10.438 -0.000) 14.762 8.393 ( -8.711 8.711 -0.000) 12.320 8.751 ( -11.792 11.792 -0.000) 16.676 8.942 ( -6.963 6.963 -0.000) 9.847 9.281 ( -4.438 4.438 -0.000) 6.276 10.384 ( -2.134 2.134 -0.000) 3.018 10.564 ( 0.724 -0.724 0.000) 1.024 11.133 ( 7.008 -7.008 0.000) 9.911 12.226 ( -10.074 10.074 -0.000) 14.247======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.208 ( 0.000 -0.000 39.842) 39.842 4.208 ( 0.000 -0.000 39.842) 39.842 6.859 ( 0.000 -0.000 52.505) 52.505 8.165 ( -0.000 0.000 -16.830) 16.830 8.165 ( -0.000 0.000 -16.830) 16.830 8.858 ( -0.000 0.000 -18.336) 18.336 8.887 ( -0.000 0.000 -23.494) 23.494 8.970 ( -0.000 0.000 -8.790) 8.790 8.970 ( -0.000 0.000 -8.790) 8.790 11.140 ( 0.000 -0.000 5.963) 5.963 11.140 ( 0.000 -0.000 5.963) 5.963 13.666 ( 0.000 -0.000 12.056) 12.056======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.716 ( -3.818 3.818 37.421) 37.808 4.725 ( -4.609 4.609 37.493) 38.055 7.471 ( -3.379 3.379 40.191) 40.474 7.949 ( 1.783 -1.783 -15.859) 16.059 7.990 ( -1.572 1.572 -14.834) 14.999 8.582 ( 3.472 -3.472 -17.459) 18.136 8.651 ( -2.099 2.099 -18.092) 18.334 8.873 ( -1.133 1.133 -9.907) 10.036 8.943 ( -6.280 6.280 -12.958) 15.709 11.188 ( 1.561 -1.561 5.254) 5.698 11.191 ( 1.315 -1.315 5.783) 6.074 13.680 ( 8.564 -8.564 7.930) 14.477======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.262 ( -6.063 6.063 34.513) 35.562 5.301 ( -7.760 7.760 34.250) 35.966 7.707 ( 3.592 -3.592 -14.234) 15.113 7.756 ( -0.265 0.265 -4.833) 4.847 7.961 ( -3.093 3.093 -3.243) 5.445 8.329 ( 1.227 -1.227 -12.479) 12.599 8.633 ( -6.218 6.218 2.068) 9.034 8.791 ( -2.400 2.400 -10.798) 11.319 8.955 ( -7.941 7.941 -11.905) 16.367 11.188 ( 3.241 -3.241 4.280) 6.271 11.224 ( 1.885 -1.885 6.419) 6.951 13.470 ( 15.079 -15.079 5.078) 21.921======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.811 ( -7.005 7.005 31.436) 32.960 5.884 ( -8.774 8.774 29.603) 32.098 7.448 ( 4.983 -4.983 -11.568) 13.546 7.565 ( 6.084 -6.084 -14.221) 16.621 7.895 ( -3.299 3.299 -12.822) 13.644 8.234 ( -5.024 5.024 -14.059) 15.753 8.735 ( -3.956 3.956 -11.067) 12.401 8.827 ( -8.404 8.404 -7.974) 14.313 9.148 ( -8.636 8.636 13.499) 18.205 11.136 ( 4.863 -4.863 3.107) 7.547 11.256 ( 2.246 -2.246 7.132) 7.807 13.117 ( 18.701 -18.701 4.364) 26.805======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.324 ( -6.099 6.099 27.603) 28.919 6.349 ( -3.222 3.222 18.844) 19.387 7.188 ( 10.391 -10.391 -13.522) 19.970 7.248 ( 1.671 -1.671 -3.591) 4.299 7.850 ( -5.087 5.087 -13.263) 15.089 8.211 ( -7.212 7.212 -14.079) 17.386 8.720 ( -5.635 5.635 -10.616) 13.274 8.897 ( -8.885 8.885 -12.512) 17.732 9.546 ( -8.342 8.342 16.001) 19.880 11.034 ( 6.057 -6.057 1.900) 8.774 11.282 ( 2.543 -2.543 6.833) 7.722 12.714 ( 19.534 -19.534 5.141) 28.100======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.346 ( 11.683 -11.683 0.731) 16.538 6.572 ( 11.601 -11.601 4.264) 16.952 6.948 ( -2.950 2.950 8.581) 9.542 7.406 ( -9.666 9.666 10.735) 17.381 7.803 ( -5.594 5.594 -15.422) 17.333 8.254 ( -8.784 8.784 -10.466) 16.244 8.752 ( -7.024 7.024 -9.212) 13.548 8.943 ( -4.494 4.494 -8.275) 10.433 9.891 ( -7.645 7.645 9.617) 14.470 10.902 ( 6.317 -6.317 0.924) 8.981 11.310 ( 0.673 -0.673 5.471) 5.553 12.325 ( 18.483 -18.483 5.326) 26.677======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.961 ( 18.240 -18.240 -2.295) 25.897 6.141 ( 19.602 -19.602 -3.530) 27.945 7.251 ( -5.940 5.940 12.603) 15.146 7.789 ( -8.412 8.412 -12.559) 17.298 7.806 ( -12.468 12.468 8.734) 19.678 8.377 ( -9.317 9.317 -5.179) 14.158 8.837 ( -7.738 7.738 -5.949) 12.456 8.866 ( 5.865 -5.865 -3.755) 9.104 10.124 ( -5.314 5.314 3.658) 8.358 10.768 ( 5.406 -5.406 0.332) 7.652 11.417 ( -5.712 5.712 3.521) 8.813 11.963 ( 16.485 -16.485 3.373) 23.556======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.470 ( 21.496 -21.496 0.000) 30.399 5.615 ( 22.705 -22.705 0.000) 32.109 7.462 ( -6.216 6.216 -0.000) 8.791 7.942 ( -10.201 10.201 -0.000) 14.426 8.162 ( -12.756 12.756 -0.000) 18.040 8.557 ( 18.037 -18.037 0.000) 25.508 8.565 ( -8.891 8.891 -0.000) 12.574 8.982 ( -7.560 7.560 -0.000) 10.692 10.245 ( -3.600 3.600 -0.000) 5.091 10.661 ( 3.698 -3.698 0.000) 5.229 11.623 ( 13.740 -13.740 0.000) 19.431 11.654 ( -11.643 11.643 -0.000) 16.466======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.109 ( 0.000 -0.000 35.935) 35.935 5.109 ( 0.000 -0.000 35.935) 35.935 7.788 ( -0.000 0.000 -14.831) 14.831 7.788 ( -0.000 0.000 -14.831) 14.831 7.810 ( 0.000 -0.000 15.512) 15.512 8.402 ( -0.000 0.000 -19.429) 19.429 8.491 ( 0.000 -0.000 2.973) 2.973 8.737 ( -0.000 0.000 -10.800) 10.800 8.737 ( -0.000 0.000 -10.800) 10.800 11.266 ( 0.000 -0.000 4.666) 4.666 11.266 ( 0.000 -0.000 4.666) 4.666 13.846 ( 0.000 -0.000 3.127) 3.127======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.559 ( -3.115 3.115 33.404) 33.693 5.566 ( -3.754 3.754 33.173) 33.595 7.601 ( 1.474 -1.474 -13.684) 13.841 7.622 ( -0.477 0.477 -13.175) 13.192 7.812 ( -2.165 2.165 -13.765) 14.101 8.157 ( 1.311 -1.311 -17.941) 18.036 8.607 ( -0.932 0.932 -5.939) 6.084 8.619 ( -1.117 1.117 -11.207) 11.318 8.792 ( -5.541 5.541 21.179) 22.582 11.296 ( 1.749 -1.749 3.801) 4.535 11.313 ( 0.386 -0.386 4.386) 4.420 13.769 ( 7.554 -7.554 0.015) 10.683======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.039 ( -5.145 5.145 30.584) 31.438 6.057 ( -6.048 6.048 29.151) 30.380 7.397 ( 2.568 -2.568 -12.200) 12.729 7.486 ( 0.278 -0.278 -12.050) 12.057 7.675 ( -1.645 1.645 -15.470) 15.644 7.959 ( -2.097 2.097 -15.272) 15.557 8.529 ( -2.432 2.432 -10.727) 11.264 8.549 ( -4.066 4.066 -11.519) 12.875 9.209 ( -5.624 5.624 22.565) 23.926 11.272 ( 3.586 -3.586 2.739) 5.764 11.357 ( 0.435 -0.435 4.607) 4.648 13.517 ( 12.883 -12.883 -0.480) 18.225======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.502 ( -4.155 4.155 21.719) 22.500 6.516 ( -5.752 5.752 27.461) 28.640 7.213 ( 1.176 -1.176 -8.561) 8.721 7.266 ( 7.245 -7.245 -9.726) 14.127 7.571 ( -4.304 4.304 -14.602) 15.820 7.895 ( -5.801 5.801 -12.196) 14.698 8.486 ( -3.977 3.977 -9.116) 10.712 8.558 ( -7.719 7.719 -9.575) 14.520 9.562 ( -5.633 5.633 14.315) 16.383 11.192 ( 5.291 -5.291 1.611) 7.654 11.394 ( 1.115 -1.115 4.197) 4.483 13.173 ( 15.894 -15.894 0.824) 22.493======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.614 ( 8.388 -8.388 4.169) 12.573 6.876 ( 7.313 -7.313 8.192) 13.194 7.024 ( -0.734 0.734 10.615) 10.666 7.272 ( -9.072 9.072 3.354) 13.261 7.483 ( -4.331 4.331 -18.166) 19.171 7.948 ( -8.169 8.169 -6.486) 13.249 8.509 ( -5.598 5.598 -5.762) 9.791 8.687 ( -9.510 9.510 -4.605) 14.216 9.821 ( -6.179 6.179 6.175) 10.700 11.064 ( 6.414 -6.414 0.634) 9.092 11.396 ( 1.998 -1.998 2.528) 3.791 12.793 ( 17.286 -17.286 1.575) 24.497======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.342 ( 14.645 -14.645 0.000) 20.711 6.548 ( 16.354 -16.354 0.000) 23.128 7.289 ( -1.207 1.207 -0.000) 1.707 7.452 ( -10.066 10.066 -0.000) 14.235 7.567 ( -12.010 12.010 -0.000) 16.985 8.121 ( -9.390 9.390 -0.000) 13.279 8.623 ( -6.992 6.992 -0.000) 9.889 8.846 ( -4.919 4.919 -0.000) 6.957 10.007 ( -6.441 6.441 -0.000) 9.108 10.913 ( 6.475 -6.475 0.000) 9.156 11.376 ( 0.251 -0.251 0.000) 0.354 12.389 ( 17.579 -17.579 0.000) 24.861======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.903 ( 0.000 -0.000 30.750) 30.750 5.903 ( 0.000 -0.000 30.750) 30.750 7.455 ( -0.000 0.000 -13.687) 13.687 7.455 ( -0.000 0.000 -13.687) 13.687 7.588 ( -0.000 0.000 -16.567) 16.567 7.978 ( -0.000 0.000 -15.338) 15.338 8.475 ( -0.000 0.000 -10.625) 10.625 8.475 ( -0.000 0.000 -10.625) 10.625 9.061 ( 0.000 -0.000 27.796) 27.796 11.358 ( 0.000 -0.000 3.006) 3.006 11.358 ( 0.000 -0.000 3.006) 3.006 13.836 ( -0.000 0.000 -3.094) 3.094======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.284 ( -3.015 3.015 26.998) 27.333 6.285 ( -3.061 3.061 27.384) 27.724 7.281 ( 0.762 -0.762 -13.967) 14.009 7.315 ( -1.982 1.982 -12.795) 13.099 7.439 ( -2.129 2.129 -13.935) 14.257 7.802 ( 1.160 -1.160 -11.047) 11.169 8.370 ( -1.063 1.063 -8.837) 8.964 8.372 ( -1.050 1.050 -8.647) 8.773 9.376 ( -2.053 2.053 19.638) 19.852 11.366 ( 1.878 -1.878 2.009) 3.330 11.395 ( -0.474 0.474 2.413) 2.505 13.719 ( 6.237 -6.237 -3.139) 9.362======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.665 ( -4.034 4.034 21.695) 22.432 6.684 ( -5.273 5.273 22.309) 23.522 7.094 ( 0.476 -0.476 -14.305) 14.321 7.247 ( -2.853 2.853 -9.607) 10.420 7.322 ( -0.142 0.142 -11.346) 11.347 7.693 ( -1.256 1.256 -6.168) 6.419 8.326 ( -2.200 2.200 -5.163) 6.028 8.334 ( -3.557 3.557 -5.234) 7.260 9.605 ( -2.837 2.837 9.094) 9.940 11.316 ( 3.783 -3.783 0.946) 5.432 11.434 ( -0.513 0.513 1.714) 1.861 13.487 ( 10.908 -10.908 -1.175) 15.470======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.828 ( 6.018 -6.018 0.000) 8.510 7.006 ( -6.470 6.470 -0.000) 9.150 7.058 ( -9.014 9.014 -0.000) 12.748 7.152 ( 6.619 -6.619 0.000) 9.360 7.239 ( -2.575 2.575 -0.000) 3.641 7.738 ( -5.700 5.700 -0.000) 8.061 8.363 ( -3.733 3.733 -0.000) 5.280 8.439 ( -7.998 7.998 -0.000) 11.310 9.738 ( -4.194 4.194 -0.000) 5.931 11.211 ( 5.449 -5.449 0.000) 7.707 11.445 ( 0.704 -0.704 0.000) 0.996 13.179 ( 14.530 -14.530 0.000) 20.549======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.544 ( 0.000 -0.000 22.071) 22.071 6.544 ( 0.000 -0.000 22.071) 22.071 7.113 ( -0.000 0.000 -15.007) 15.007 7.113 ( -0.000 0.000 -15.007) 15.007 7.293 ( -0.000 0.000 -6.854) 6.854 7.718 ( -0.000 0.000 -5.899) 5.899 8.278 ( -0.000 0.000 -4.847) 4.847 8.278 ( -0.000 0.000 -4.847) 4.847 9.542 ( 0.000 -0.000 11.012) 11.012 11.407 ( 0.000 -0.000 1.043) 1.043 11.407 ( 0.000 -0.000 1.043) 1.043 13.755 ( -0.000 0.000 -2.501) 2.501======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.750 ( -3.022 3.022 -0.000) 4.274 6.754 ( -3.427 3.427 -0.000) 4.847 6.975 ( 1.027 -1.027 0.000) 1.453 7.035 ( -3.861 3.861 -0.000) 5.461 7.265 ( -0.803 0.803 -0.000) 1.135 7.667 ( 1.102 -1.102 0.000) 1.559 8.256 ( -0.801 0.801 -0.000) 1.133 8.260 ( -0.916 0.916 -0.000) 1.295 9.619 ( -1.023 1.023 -0.000) 1.447 11.390 ( 1.924 -1.924 0.000) 2.721 11.424 ( -0.838 0.838 -0.000) 1.185 13.673 ( 5.580 -5.580 0.000) 7.891======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.433 ( 0.000 19.757 39.771) 44.408 2.499 ( 0.000 22.688 37.203) 43.575 4.173 ( 0.000 29.008 65.665) 71.786 8.872 ( -0.000 -2.342 -9.509) 9.794 8.944 ( -0.000 -3.652 -16.974) 17.362 9.281 ( -0.000 0.939 -2.358) 2.538 9.327 ( -0.000 -2.323 -8.838) 9.138 9.444 ( -0.000 -6.068 -8.456) 10.408 10.101 ( 0.000 16.351 -16.119) 22.961 10.738 ( 0.000 -6.555 8.367) 10.629 10.835 ( 0.000 1.603 6.133) 6.339 12.669 ( 0.000 -10.734 16.184) 19.420======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.186 ( -8.338 21.438 35.953) 42.682 3.226 ( -6.770 21.457 33.534) 40.383 5.327 ( -10.024 31.504 56.351) 65.333 8.632 ( 0.970 -9.952 -16.781) 19.534 8.734 ( -2.130 -3.164 -12.672) 13.234 9.139 ( 8.936 -4.788 -8.915) 13.500 9.238 ( -2.251 -3.946 -6.956) 8.308 9.348 ( -5.041 3.585 -6.725) 9.137 10.122 ( -2.982 16.848 -17.582) 24.533 10.747 ( -0.183 -8.261 7.500) 11.159 10.906 ( 2.881 1.636 5.821) 6.697 12.654 ( 6.885 -15.183 13.719) 21.590======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.950 ( -10.558 20.145 30.337) 37.916 3.972 ( -11.770 21.231 32.533) 40.592 6.454 ( -14.390 29.973 46.350) 57.042 8.294 ( 1.284 -11.662 -16.388) 20.155 8.567 ( -0.016 -1.161 -12.908) 12.960 8.804 ( 10.920 -9.685 -10.588) 18.032 9.174 ( -8.003 -3.932 -7.351) 11.556 9.371 ( -4.668 4.957 -8.680) 11.032 10.140 ( -2.468 15.424 -17.504) 23.460 10.723 ( -0.047 -9.312 5.939) 11.045 10.948 ( 5.860 2.513 6.037) 8.781 12.469 ( 12.526 -19.772 9.850) 25.394======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.662 ( -12.771 19.025 27.261) 35.613 4.741 ( -13.369 20.461 29.753) 38.505 7.423 ( -13.796 21.470 30.715) 39.933 7.946 ( 4.314 -8.774 -12.489) 15.861 8.309 ( 13.292 -6.581 -13.926) 20.346 8.543 ( -4.465 -3.508 -6.852) 8.899 9.147 ( -11.544 -4.577 -8.497) 15.047 9.369 ( -4.997 4.203 -10.152) 12.070 10.124 ( -0.386 13.052 -16.826) 21.298 10.674 ( -0.495 -9.438 4.374) 10.414 10.977 ( 9.236 4.770 6.924) 12.489 12.137 ( 16.286 -23.203 6.992) 29.198======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.339 ( -13.283 17.284 23.612) 32.135 5.461 ( -12.477 18.069 25.810) 33.887 7.462 ( 3.790 -14.401 -14.112) 20.516 7.798 ( 17.233 -6.251 -15.149) 23.781 8.192 ( -3.646 7.427 10.720) 13.541 8.675 ( -15.719 10.196 6.374) 19.791 9.139 ( -14.374 -4.920 -8.739) 17.526 9.356 ( -5.786 2.850 -9.333) 11.345 10.046 ( 3.304 8.785 -16.100) 18.636 10.622 ( -1.450 -7.615 2.392) 8.112 11.015 ( 12.608 8.258 8.753) 17.429 11.735 ( 17.019 -23.495 7.054) 29.857======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.898 ( -8.240 10.787 16.574) 21.423 5.992 ( -2.751 8.933 13.864) 16.721 7.121 ( 0.198 -9.524 -8.334) 12.657 7.341 ( 14.029 -5.858 -11.130) 18.842 8.303 ( -3.147 0.948 -1.586) 3.649 9.040 ( -12.589 6.019 -7.049) 15.634 9.211 ( -16.648 0.109 -5.076) 17.405 9.394 ( -8.019 1.459 1.774) 8.341 9.863 ( 6.802 1.760 -13.038) 14.811 10.592 ( -1.728 -2.908 -0.113) 3.385 11.086 ( 14.896 9.369 12.421) 21.539 11.401 ( 13.397 -15.614 9.474) 22.650======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.388 ( 0.000 13.222 40.212) 42.330 3.406 ( 0.000 13.984 38.873) 41.311 5.680 ( 0.000 17.743 60.222) 62.781 8.525 ( -0.000 -5.474 -17.970) 18.786 8.570 ( -0.000 -0.073 -15.206) 15.206 9.129 ( -0.000 -2.856 -8.825) 9.276 9.149 ( -0.000 3.052 -8.895) 9.404 9.190 ( -0.000 -4.389 -12.469) 13.219 9.671 ( -0.000 16.624 -19.393) 25.543 10.914 ( 0.000 -5.933 6.730) 8.972 10.988 ( 0.000 0.361 6.692) 6.702 13.091 ( 0.000 -15.931 17.831) 23.911======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.046 ( -4.714 14.775 35.821) 39.034 4.061 ( -6.086 15.371 36.717) 40.268 6.611 ( -6.576 20.259 50.544) 54.849 8.228 ( 0.787 -8.165 -16.690) 18.597 8.397 ( -0.601 0.608 -15.084) 15.108 8.859 ( 7.727 -6.522 -14.625) 17.781 9.047 ( -3.200 -2.355 -9.396) 10.202 9.116 ( -5.762 4.386 -12.528) 14.470 9.676 ( -2.594 18.559 -19.140) 26.786 10.902 ( 0.135 -8.558 6.005) 10.456 11.058 ( 3.198 1.274 6.821) 7.641 13.008 ( 7.728 -22.308 14.581) 27.748======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.697 ( -7.509 14.587 32.378) 36.297 4.763 ( -9.687 16.155 33.598) 38.518 7.450 ( -8.598 15.596 32.910) 37.420 7.935 ( 3.319 -5.667 -11.397) 13.153 8.243 ( 0.823 1.211 -13.696) 13.774 8.508 ( 5.310 -7.633 -13.419) 16.326 8.963 ( -7.310 -2.346 -10.627) 13.110 9.092 ( -7.039 5.007 -13.409) 15.950 9.697 ( -1.773 18.300 -18.919) 26.381 10.854 ( -0.151 -10.836 5.421) 12.117 11.110 ( 6.850 3.541 7.444) 10.718 12.741 ( 13.463 -26.634 11.500) 31.982======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.331 ( -9.082 14.018 28.830) 33.319 5.453 ( -10.886 15.295 29.624) 35.071 7.504 ( 3.088 -12.147 -12.415) 17.641 7.854 ( 14.712 -0.521 -13.329) 19.859 8.164 ( -3.400 3.208 -0.602) 4.713 8.467 ( -11.548 7.960 5.915) 15.222 8.923 ( -11.953 -3.280 -8.824) 15.214 9.101 ( -8.219 5.973 -9.557) 13.949 9.698 ( 0.734 17.221 -17.664) 24.681 10.780 ( -0.745 -12.507 4.587) 13.343 11.163 ( 10.597 7.209 8.505) 15.382 12.361 ( 16.455 -27.845 10.269) 33.935======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.906 ( -8.080 11.162 23.857) 27.551 6.031 ( -5.697 10.359 20.806) 23.930 7.163 ( 3.344 -12.309 -10.484) 16.511 7.434 ( 15.979 -4.225 -13.511) 21.348 8.186 ( -5.703 1.641 -7.063) 9.226 8.705 ( -10.233 7.990 -10.752) 16.858 8.962 ( -15.272 -3.279 -8.296) 17.687 9.271 ( -11.352 6.004 3.859) 13.409 9.679 ( 4.263 14.719 -10.137) 18.373 10.688 ( -1.398 -12.392 3.113) 12.853 11.241 ( 13.352 12.219 9.810) 20.587 11.970 ( 16.392 -25.046 10.993) 31.888======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.128 ( 13.569 -6.813 -0.870) 15.208 6.223 ( 7.282 -3.797 7.800) 11.327 6.968 ( -2.243 1.748 -3.503) 4.512 7.319 ( -6.012 5.139 10.301) 12.987 8.185 ( -5.996 1.727 -8.042) 10.179 8.744 ( -10.486 5.686 -14.164) 18.518 8.973 ( -13.362 -4.791 -11.519) 18.281 9.323 ( 3.305 1.744 -11.816) 12.393 9.824 ( -6.694 5.660 8.841) 12.450 10.607 ( -1.854 -8.371 1.372) 8.683 11.386 ( 13.227 16.981 11.919) 24.605 11.665 ( 13.943 -17.036 11.130) 24.668======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.686 ( 23.162 -15.506 -8.148) 29.040 5.842 ( 23.554 -17.235 -8.297) 30.342 7.214 ( -11.482 11.803 7.145) 17.950 7.732 ( -14.934 8.493 17.008) 24.175 8.183 ( -5.763 1.797 -7.269) 9.449 8.742 ( 0.245 -8.977 -11.395) 14.508 8.810 ( -2.524 1.710 -14.439) 14.758 9.178 ( -4.902 0.543 -9.701) 10.882 10.033 ( -12.112 -6.045 6.049) 14.827 10.579 ( -0.487 -0.312 0.440) 0.727 11.409 ( 12.172 -12.298 11.246) 20.637 11.705 ( 8.907 24.549 11.226) 28.425======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.088 ( 27.200 -18.112 -7.401) 33.506 5.200 ( 28.223 -20.347 -8.629) 35.847 7.543 ( -7.861 7.917 3.156) 11.594 8.080 ( 12.509 -13.948 1.006) 18.762 8.210 ( -12.557 5.342 7.250) 15.453 8.347 ( -1.506 1.636 -8.386) 8.676 8.854 ( -9.197 6.272 -8.574) 14.051 9.183 ( -12.024 -1.204 -8.046) 14.518 10.116 ( -14.721 -13.869 2.231) 20.347 10.615 ( 2.190 6.555 0.354) 6.921 11.257 ( 9.930 -9.035 7.252) 15.259 12.071 ( 6.495 27.991 10.378) 30.552======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.455 ( 29.804 -19.343 -4.437) 35.807 4.510 ( 31.304 -21.937 -5.399) 38.605 7.193 ( 37.491 -26.707 -5.056) 46.308 8.009 ( -11.453 8.724 1.362) 14.461 8.369 ( -11.819 3.637 -3.156) 12.762 8.664 ( -14.084 9.638 8.600) 19.110 8.952 ( -8.210 5.468 -4.153) 10.703 9.222 ( -12.038 -2.756 -5.733) 13.615 10.127 ( -16.399 -17.284 0.266) 23.827 10.675 ( 4.423 9.175 0.233) 10.188 11.130 ( 7.923 -5.251 3.389) 10.091 12.414 ( 7.401 25.717 6.273) 27.486======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.822 ( 34.158 -22.556 0.000) 40.933 3.826 ( 31.791 -20.498 0.000) 37.826 6.281 ( 49.212 -31.697 0.000) 58.536 8.308 ( -15.795 11.450 -0.000) 19.509 8.537 ( -12.109 3.347 -0.000) 12.563 8.992 ( -12.796 8.512 -0.000) 15.369 9.080 ( -7.614 4.782 -0.000) 8.991 9.268 ( -9.131 -4.496 -0.000) 10.177 10.114 ( -17.471 -18.589 0.000) 25.510 10.724 ( 6.327 9.362 -0.000) 11.300 11.020 ( 6.414 -2.714 0.000) 6.964 12.626 ( 10.568 20.929 -0.000) 23.446======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.322 ( 0.000 9.393 38.266) 39.402 4.324 ( 0.000 9.236 38.192) 39.293 6.988 ( 0.000 10.755 49.004) 50.170 8.112 ( -0.000 -4.679 -16.368) 17.024 8.192 ( -0.000 1.920 -15.990) 16.104 8.795 ( -0.000 -5.059 -17.785) 18.490 8.845 ( -0.000 1.968 -16.522) 16.639 8.952 ( -0.000 -1.710 -9.102) 9.261 9.234 ( -0.000 16.209 -16.391) 23.052 11.063 ( -0.000 -6.335 5.841) 8.617 11.146 ( 0.000 0.734 6.446) 6.488 13.458 ( -0.000 -17.035 12.267) 20.992======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.892 ( -2.804 10.601 35.237) 36.904 4.921 ( -5.251 11.458 35.436) 37.611 7.602 ( -3.275 5.251 23.120) 23.934 7.898 ( 2.623 0.117 -5.409) 6.013 8.048 ( -1.491 2.691 -13.297) 13.649 8.475 ( 4.459 -5.954 -16.383) 17.992 8.733 ( -4.256 4.996 -14.018) 15.478 8.847 ( -5.524 -2.089 -10.439) 11.993 9.251 ( -0.989 17.525 -16.015) 23.761 11.038 ( -0.182 -9.179 5.382) 10.642 11.222 ( 3.564 2.644 6.800) 8.120 13.294 ( 7.623 -23.140 8.956) 25.957======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.466 ( -4.966 10.743 32.075) 34.189 5.543 ( -7.933 12.082 31.716) 34.854 7.522 ( 2.149 -9.091 -11.407) 14.744 7.842 ( 10.676 3.041 -12.903) 17.021 8.018 ( -2.921 0.927 -10.038) 10.496 8.333 ( -6.298 3.096 -3.968) 8.062 8.746 ( -8.509 -2.245 -5.740) 10.507 8.832 ( -8.872 7.223 -2.879) 11.797 9.300 ( 0.072 18.744 -11.653) 22.071 10.978 ( -0.258 -11.618 4.864) 12.597 11.290 ( 7.323 5.666 7.447) 11.883 12.970 ( 12.780 -26.127 7.346) 29.998======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.013 ( -5.670 9.561 28.360) 30.461 6.110 ( -6.311 9.768 24.849) 27.435 7.229 ( 4.418 -10.985 -10.141) 15.589 7.496 ( 15.328 -2.055 -13.716) 20.671 7.969 ( -7.210 2.389 -11.485) 13.769 8.369 ( -7.888 6.340 -13.674) 17.012 8.728 ( -12.250 -3.169 -10.135) 16.212 9.048 ( -10.443 8.498 -5.757) 14.642 9.472 ( -0.199 16.857 6.116) 17.933 10.883 ( 0.128 -13.262 3.909) 13.826 11.362 ( 10.922 9.584 7.828) 16.505 12.579 ( 15.140 -25.643 7.618) 30.737======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.355 ( 9.350 -2.793 6.454) 11.700 6.443 ( 1.490 1.807 18.662) 18.809 6.945 ( 3.756 -6.090 -6.697) 9.800 7.316 ( -0.616 4.755 5.220) 7.088 7.949 ( -7.285 3.180 -12.512) 14.823 8.384 ( -9.333 7.089 -13.346) 17.762 8.728 ( -14.212 -3.388 -9.917) 17.658 9.117 ( -4.644 7.220 -12.057) 14.801 9.780 ( -4.868 9.417 10.771) 15.113 10.759 ( 0.374 -13.175 2.619) 13.438 11.454 ( 13.132 15.389 7.630) 21.621 12.204 ( 15.245 -22.352 8.140) 28.254======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.052 ( 21.463 -12.748 -3.491) 25.206 6.225 ( 20.810 -15.817 -4.786) 26.574 7.094 ( -8.078 8.000 12.229) 16.697 7.644 ( -13.092 9.263 13.475) 20.947 7.930 ( -7.992 4.713 -12.667) 15.702 8.452 ( -10.169 7.600 -9.352) 15.768 8.730 ( -12.372 -6.599 -8.371) 16.331 9.049 ( 3.193 2.163 -9.356) 10.120 10.020 ( -8.465 0.164 6.118) 10.446 10.643 ( -0.048 -9.075 1.352) 9.175 11.618 ( 11.727 22.774 7.142) 26.593 11.882 ( 14.131 -17.354 6.634) 23.342======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.550 ( 26.146 -16.273 -2.956) 30.938 5.678 ( 25.429 -19.113 -4.220) 32.090 7.406 ( -8.138 7.033 7.067) 12.870 7.973 ( -11.058 7.010 -7.807) 15.244 8.073 ( -14.485 9.056 9.337) 19.468 8.549 ( 8.830 -15.235 -4.338) 18.135 8.583 ( -8.196 6.743 -4.763) 11.633 8.971 ( -6.999 0.418 -6.131) 9.314 10.129 ( -11.742 -9.544 2.025) 15.266 10.594 ( 0.535 -0.351 0.509) 0.818 11.593 ( 12.607 -13.507 4.035) 18.912 11.896 ( 7.845 29.025 4.292) 30.371======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.000 ( 28.669 -18.074 0.000) 33.891 5.091 ( 28.611 -21.088 0.000) 35.543 7.591 ( -1.980 1.951 -0.000) 2.780 8.074 ( 20.951 -18.068 0.000) 27.666 8.146 ( -11.624 6.358 -0.000) 13.250 8.427 ( -15.366 9.678 -0.000) 18.160 8.753 ( -8.957 6.803 -0.000) 11.248 9.056 ( -13.046 -1.463 -0.000) 13.128 10.143 ( -14.557 -15.395 0.000) 21.188 10.621 ( 2.408 6.513 -0.000) 6.944 11.345 ( 10.376 -9.226 0.000) 13.885 12.197 ( 6.092 29.520 -0.000) 30.142======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.192 ( 0.000 6.857 34.857) 35.525 5.202 ( 0.000 7.402 35.530) 36.293 7.688 ( -0.000 -5.294 -7.830) 9.451 7.831 ( -0.000 3.205 -14.336) 14.690 7.909 ( 0.000 5.842 5.949) 8.337 8.348 ( -0.000 -4.394 -19.081) 19.580 8.551 ( 0.000 4.887 3.157) 5.818 8.716 ( -0.000 -1.774 -10.761) 10.906 8.901 ( 0.000 13.045 -11.082) 17.116 11.189 ( -0.000 -6.368 4.772) 7.957 11.288 ( 0.000 2.010 5.393) 5.755 13.653 ( -0.000 -15.930 4.157) 16.463======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.694 ( -2.730 8.114 31.835) 32.966 5.730 ( -3.513 9.226 32.487) 33.954 7.493 ( 0.738 -5.633 -11.152) 12.515 7.704 ( 1.802 4.639 -13.070) 13.985 7.881 ( 3.813 2.225 -14.220) 14.890 8.112 ( -5.278 -1.245 -16.355) 17.230 8.589 ( -4.609 -2.363 -11.079) 12.230 8.698 ( -2.930 5.207 -1.446) 6.147 9.057 ( -0.885 15.814 10.241) 18.861 11.153 ( -0.165 -8.993 4.247) 9.947 11.371 ( 3.367 4.571 5.536) 7.929 13.426 ( 6.818 -20.718 2.422) 21.945======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.194 ( -4.617 7.994 28.538) 29.994 6.246 ( -4.027 8.655 27.262) 28.885 7.273 ( 3.698 -6.907 -9.112) 12.017 7.512 ( 12.117 1.141 -12.973) 17.788 7.716 ( -5.378 1.550 -13.295) 14.425 8.038 ( -7.767 4.748 -14.947) 17.501 8.512 ( -8.656 -2.304 -10.225) 13.594 8.732 ( -5.551 8.569 -11.689) 15.520 9.424 ( -2.306 12.286 16.048) 20.342 11.078 ( 0.559 -11.096 3.448) 11.632 11.448 ( 6.891 7.507 5.538) 11.598 13.087 ( 11.213 -22.515 2.831) 25.312======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.566 ( 5.413 0.736 12.081) 13.259 6.655 ( -2.724 5.231 25.061) 25.746 7.023 ( 6.359 -9.285 -6.836) 13.168 7.304 ( 4.201 5.144 -1.373) 6.781 7.665 ( -6.303 3.453 -14.253) 15.962 8.044 ( -8.852 6.856 -11.705) 16.198 8.496 ( -11.600 -2.277 -8.471) 14.543 8.794 ( -8.739 9.603 -10.167) 16.491 9.744 ( -3.751 9.006 10.305) 14.190 10.958 ( 1.712 -12.472 2.299) 12.798 11.514 ( 10.602 11.091 4.650) 16.033 12.713 ( 13.508 -21.954 3.737) 26.046======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.401 ( 18.408 -9.272 -0.067) 20.612 6.589 ( 17.768 -13.793 -2.346) 22.615 7.118 ( -5.759 4.838 17.710) 19.241 7.497 ( -10.839 7.943 0.918) 13.469 7.626 ( -6.271 7.810 -9.853) 14.050 8.145 ( -10.177 8.423 -5.685) 14.382 8.531 ( -14.115 -3.294 -5.630) 15.549 8.899 ( -5.975 6.627 -5.046) 10.251 9.969 ( -5.954 4.544 4.239) 8.606 10.804 ( 2.052 -12.468 1.042) 12.679 11.582 ( 12.734 17.139 2.859) 21.543 12.338 ( 14.412 -20.116 2.936) 24.920======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.008 ( 23.463 -13.475 0.000) 27.057 6.149 ( 22.012 -16.960 0.000) 27.788 7.337 ( -3.985 2.968 -0.000) 4.969 7.669 ( -13.068 8.839 -0.000) 15.777 7.856 ( -11.761 10.575 -0.000) 15.816 8.337 ( -10.179 8.700 -0.000) 13.390 8.613 ( -13.748 -6.856 -0.000) 15.363 8.932 ( 3.097 1.047 0.000) 3.269 10.094 ( -8.545 -2.121 -0.000) 8.804 10.660 ( 0.957 -8.689 0.000) 8.741 11.705 ( 11.119 24.858 -0.000) 27.232 11.963 ( 14.181 -17.449 0.000) 22.485======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.964 ( 0.000 5.033 29.970) 30.389 5.993 ( 0.000 7.066 30.786) 31.587 7.411 ( -0.000 -2.861 -11.641) 11.987 7.505 ( -0.000 3.800 -13.546) 14.069 7.657 ( -0.000 5.186 -16.664) 17.452 7.933 ( -0.000 -3.685 -14.941) 15.389 8.458 ( -0.000 -1.487 -10.410) 10.516 8.535 ( -0.000 4.530 -10.893) 11.797 9.146 ( 0.000 7.260 24.212) 25.277 11.286 ( -0.000 -5.997 3.252) 6.822 11.396 ( 0.000 3.365 3.596) 4.925 13.673 ( -0.000 -13.485 -1.715) 13.594======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.382 ( -3.383 5.869 25.776) 26.652 6.442 ( -1.503 8.356 27.036) 28.338 7.250 ( 2.285 -1.749 -9.787) 10.201 7.399 ( -0.002 4.699 -12.416) 13.275 7.516 ( 2.274 3.262 -14.622) 15.153 7.765 ( -4.642 -0.972 -11.271) 12.229 8.349 ( -3.919 -1.650 -8.210) 9.246 8.473 ( -1.540 5.554 -10.257) 11.765 9.482 ( -1.449 7.013 15.837) 17.381 11.234 ( 0.281 -8.324 2.464) 8.686 11.475 ( 2.802 6.065 3.129) 7.377 13.435 ( 5.769 -17.209 -0.922) 18.173======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.751 ( 0.553 3.270 16.846) 17.169 6.832 ( -2.967 5.512 20.513) 21.447 7.095 ( 2.355 -2.112 -5.678) 6.500 7.271 ( 8.151 3.062 -6.486) 10.858 7.389 ( -3.457 3.869 -14.675) 15.565 7.754 ( -8.303 4.205 -7.202) 11.767 8.323 ( -7.682 -1.608 -4.780) 9.190 8.492 ( -6.618 7.551 -6.210) 11.806 9.718 ( -2.397 6.713 6.845) 9.882 11.136 ( 1.524 -10.295 1.298) 10.488 11.540 ( 6.344 8.473 2.051) 10.782 13.122 ( 9.867 -19.216 0.476) 21.607======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.690 ( 14.288 -5.640 0.000) 15.360 6.906 ( 12.978 -10.468 0.000) 16.674 7.166 ( -11.886 7.022 -0.000) 13.805 7.272 ( -0.573 0.489 -0.000) 0.753 7.380 ( -4.010 13.123 -0.000) 13.722 7.892 ( -10.023 7.432 -0.000) 12.478 8.379 ( -10.935 -2.331 -0.000) 11.181 8.665 ( -10.473 9.030 -0.000) 13.828 9.871 ( -3.912 6.373 -0.000) 7.478 10.986 ( 2.513 -11.923 0.000) 12.185 11.571 ( 10.408 11.601 -0.000) 15.585 12.757 ( 12.770 -20.229 0.000) 23.923======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.588 ( -0.000 3.585 21.283) 21.582 6.638 ( -0.000 7.220 22.739) 23.858 7.132 ( 0.000 1.504 -13.354) 13.438 7.167 ( 0.000 4.151 -14.587) 15.166 7.333 ( -0.000 3.625 -8.155) 8.925 7.681 ( 0.000 -3.056 -5.685) 6.455 8.266 ( 0.000 -1.049 -4.682) 4.798 8.320 ( 0.000 3.221 -5.482) 6.358 9.574 ( -0.000 2.929 9.868) 10.293 11.339 ( 0.000 -5.550 1.198) 5.677 11.454 ( -0.000 4.195 1.265) 4.381 13.619 ( 0.000 -11.271 -1.798) 11.413======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.819 ( -5.067 4.096 -0.000) 6.516 6.953 ( -1.729 10.478 -0.000) 10.620 6.972 ( 5.610 0.434 0.000) 5.626 7.147 ( -4.606 4.974 -0.000) 6.779 7.306 ( 4.345 2.886 -0.000) 5.216 7.625 ( -3.292 -1.865 0.000) 3.783 8.244 ( -3.523 -1.213 -0.000) 3.726 8.336 ( -1.949 4.205 -0.000) 4.635 9.678 ( -1.081 4.235 -0.000) 4.371 11.264 ( 0.582 -7.928 0.000) 7.949 11.513 ( 2.490 6.601 -0.000) 7.055 13.418 ( 5.256 -15.466 0.000) 16.335======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.613 ( 0.000 14.528 34.232) 37.188 4.637 ( 0.000 16.706 34.125) 37.995 7.345 ( 0.000 17.850 36.867) 40.961 7.971 ( -0.000 -5.512 -10.349) 11.725 8.222 ( -0.000 -0.274 -13.815) 13.818 8.636 ( -0.000 -7.984 -17.032) 18.810 8.883 ( -0.000 -4.184 -9.090) 10.007 8.956 ( -0.000 5.796 -15.793) 16.823 9.682 ( 0.000 20.681 -18.145) 27.513 10.855 ( -0.000 -10.563 5.222) 11.784 11.193 ( 0.000 3.757 7.910) 8.757 12.906 ( -0.000 -28.187 11.435) 30.418======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.191 ( -2.578 14.041 31.772) 34.832 5.253 ( -5.123 16.286 31.025) 35.412 7.570 ( 2.123 -6.128 -7.325) 9.783 8.077 ( -3.610 -1.178 -11.899) 12.491 8.098 ( 3.669 13.002 11.296) 17.610 8.320 ( 0.892 -5.115 -9.566) 10.884 8.734 ( -3.612 -4.896 -9.812) 11.546 8.898 ( -6.966 5.340 -11.780) 14.690 9.718 ( 0.577 20.655 -16.667) 26.547 10.780 ( 0.278 -11.548 4.770) 12.498 11.339 ( 3.865 7.660 9.222) 12.596 12.635 ( 6.075 -31.115 9.630) 33.133======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.749 ( -4.418 12.641 28.131) 31.156 5.860 ( -7.158 14.565 26.912) 31.426 7.302 ( 7.501 -9.249 -10.009) 15.556 7.820 ( 15.146 -4.977 -15.663) 22.350 8.007 ( -8.983 -1.638 -10.463) 13.888 8.490 ( -7.461 8.028 -7.352) 13.197 8.647 ( -9.940 -4.468 -7.362) 13.152 9.002 ( -10.037 5.535 1.123) 11.517 9.766 ( 2.563 18.644 -11.255) 21.928 10.693 ( 1.053 -10.596 4.373) 11.512 11.503 ( 7.975 12.503 10.319) 18.067 12.287 ( 9.616 -29.999 9.995) 33.051======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.228 ( -2.546 7.681 21.749) 23.205 6.336 ( 0.640 8.899 16.679) 18.915 6.989 ( 5.776 -8.098 -7.206) 12.283 7.426 ( 12.657 -3.999 -8.553) 15.791 7.994 ( -10.167 -0.466 -9.696) 14.057 8.491 ( -10.107 1.052 -13.034) 16.528 8.653 ( -12.220 -0.384 -11.277) 16.633 9.180 ( -11.600 1.947 -4.546) 12.610 9.824 ( 3.939 8.907 -1.248) 9.818 10.622 ( 2.345 -5.020 3.586) 6.600 11.694 ( 11.275 17.216 11.163) 23.413 11.965 ( 10.588 -23.854 11.071) 28.349======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.422 ( 0.000 12.304 31.821) 34.117 5.428 ( 0.000 10.987 33.983) 35.715 7.555 ( -0.000 -5.674 -9.255) 10.856 7.901 ( -0.000 1.570 -13.168) 13.261 8.101 ( 0.000 10.349 2.189) 10.577 8.209 ( -0.000 -6.784 -18.111) 19.340 8.649 ( -0.000 -3.999 -10.528) 11.262 8.702 ( 0.000 7.270 1.800) 7.490 9.306 ( 0.000 20.016 -10.926) 22.804 10.978 ( -0.000 -11.013 5.017) 12.102 11.379 ( 0.000 6.200 7.485) 9.719 13.125 ( -0.000 -27.577 6.678) 28.374======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.928 ( -1.265 11.044 29.370) 31.403 5.971 ( -4.214 10.888 29.577) 31.798 7.359 ( 5.082 -5.516 -8.306) 11.191 7.787 ( -5.252 0.336 -12.248) 13.331 7.845 ( 11.376 -3.810 -15.571) 19.657 8.183 ( -7.942 6.830 -14.350) 17.766 8.503 ( -5.486 -4.845 -10.261) 12.604 8.841 ( -5.180 6.202 -2.293) 8.399 9.488 ( 0.640 19.431 2.263) 19.573 10.898 ( 0.604 -11.706 4.890) 12.701 11.547 ( 4.124 10.691 7.926) 13.933 12.829 ( 5.535 -28.476 6.418) 29.710======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.399 ( -2.118 8.128 26.149) 27.465 6.442 ( -1.983 8.331 21.056) 22.731 7.096 ( 9.694 -7.701 -7.303) 14.374 7.504 ( 12.312 -1.927 -9.492) 15.665 7.745 ( -9.564 0.578 -11.534) 14.994 8.176 ( -7.886 6.135 -14.294) 17.439 8.425 ( -10.571 -4.577 -9.685) 15.050 8.906 ( -9.724 5.210 -11.482) 15.923 9.745 ( 0.503 12.982 7.017) 14.766 10.803 ( 2.337 -10.441 4.420) 11.577 11.722 ( 8.312 15.712 7.630) 19.344 12.497 ( 8.822 -26.080 7.181) 28.453======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.530 ( 17.093 -3.453 3.217) 17.733 6.655 ( 14.469 -7.473 5.240) 17.107 6.935 ( -4.717 4.243 8.912) 10.940 7.426 ( -2.918 4.479 6.702) 8.573 7.730 ( -9.098 1.836 -12.002) 15.173 8.205 ( -10.117 5.526 -9.595) 14.998 8.403 ( -13.062 -4.279 -9.412) 16.659 8.945 ( -11.248 2.400 -10.669) 15.688 9.907 ( -0.522 1.643 4.515) 4.833 10.712 ( 4.460 -5.017 3.254) 7.460 11.909 ( 11.009 21.429 6.554) 24.967 12.181 ( 10.430 -21.574 6.611) 24.858======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.177 ( 26.141 -9.752 -0.914) 27.916 6.261 ( 23.326 -13.482 -3.668) 27.191 7.234 ( -6.231 5.025 11.527) 14.034 7.667 ( -13.232 6.963 -3.900) 15.453 7.784 ( -10.144 4.294 2.292) 11.252 8.320 ( -12.316 2.932 -2.943) 12.998 8.407 ( -13.248 -3.341 -8.299) 15.985 8.952 ( -4.498 -2.081 -5.705) 7.557 9.899 ( -3.821 -12.387 1.752) 13.081 10.675 ( 5.309 4.165 1.420) 6.896 11.882 ( 11.120 -17.173 4.181) 20.882 12.141 ( 10.792 27.882 3.906) 30.152======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.704 ( 30.190 -12.198 0.000) 32.561 5.759 ( 27.338 -15.677 0.000) 31.514 7.429 ( -7.267 4.713 -0.000) 8.661 7.855 ( -13.033 5.782 -0.000) 14.258 8.051 ( -15.260 6.585 -0.000) 16.620 8.375 ( -6.161 -11.904 0.000) 13.404 8.523 ( -10.265 6.680 -0.000) 12.247 8.866 ( 1.847 -5.803 0.000) 6.090 9.796 ( -11.208 -19.735 0.000) 22.696 10.710 ( 4.946 9.942 -0.000) 11.104 11.600 ( 10.607 -12.549 0.000) 16.432 12.404 ( 9.564 31.732 -0.000) 33.142======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.131 ( -0.000 8.858 27.630) 29.016 6.197 ( -0.000 9.231 30.254) 31.631 7.343 ( 0.000 -2.596 -7.687) 8.114 7.591 ( 0.000 2.025 -13.206) 13.360 7.821 ( 0.000 8.496 -16.437) 18.503 7.821 ( -0.000 -4.983 -13.781) 14.654 8.400 ( 0.000 -3.519 -9.837) 10.448 8.660 ( -0.000 5.530 -10.921) 12.241 9.402 ( -0.000 13.875 15.183) 20.568 11.086 ( 0.000 -10.340 3.970) 11.076 11.534 ( -0.000 8.709 5.284) 10.186 13.223 ( 0.000 -23.583 1.970) 23.665======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.552 ( -2.696 8.196 22.960) 24.527 6.630 ( 0.006 6.708 24.674) 25.569 7.197 ( 7.913 -2.889 -5.463) 10.041 7.496 ( -6.720 1.268 -11.999) 13.811 7.537 ( 10.903 -0.232 -10.028) 14.815 7.831 ( -9.195 6.802 -13.223) 17.484 8.280 ( -5.373 -4.404 -7.606) 10.301 8.605 ( -5.102 4.967 -12.302) 14.214 9.703 ( -0.478 10.932 9.583) 14.546 10.999 ( 1.173 -10.686 3.314) 11.249 11.698 ( 4.163 13.048 4.532) 14.426 12.937 ( 4.919 -23.881 2.767) 24.539======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.787 ( 11.984 -0.292 7.026) 13.895 6.962 ( 13.608 -6.942 1.245) 15.328 6.965 ( -5.992 5.177 16.057) 17.903 7.379 ( 1.310 3.715 -7.077) 8.099 7.485 ( -5.750 4.069 -5.812) 9.132 7.905 ( -9.644 8.272 -6.980) 14.496 8.235 ( -9.767 -5.799 -5.410) 12.581 8.645 ( -12.354 4.462 -7.203) 14.980 9.894 ( -0.855 6.670 3.734) 7.691 10.882 ( 3.379 -9.427 1.892) 10.192 11.848 ( 8.393 17.593 2.796) 19.692 12.614 ( 8.284 -22.662 2.539) 24.261======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.556 ( 21.937 -5.915 0.000) 22.720 6.641 ( 18.982 -11.548 0.000) 22.218 7.277 ( -1.169 0.294 -0.000) 1.205 7.351 ( -12.214 8.213 -0.000) 14.718 7.630 ( -7.765 7.394 -0.000) 10.722 8.090 ( -10.280 8.907 -0.000) 13.602 8.258 ( -13.952 -7.559 -0.000) 15.868 8.805 ( -12.922 2.149 -0.000) 13.100 9.964 ( -1.409 -1.232 0.000) 1.872 10.753 ( 5.291 -4.597 0.000) 7.009 11.989 ( 10.866 22.986 -0.000) 25.425 12.262 ( 10.397 -20.603 0.000) 23.078======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.704 ( -0.000 5.964 19.074) 19.985 6.826 ( -0.000 7.183 21.785) 22.938 7.179 ( -0.000 2.289 -7.914) 8.238 7.274 ( 0.000 3.820 -12.882) 13.436 7.482 ( -0.000 9.214 -10.136) 13.698 7.583 ( 0.000 -4.790 -5.659) 7.414 8.222 ( 0.000 -2.919 -4.261) 5.165 8.407 ( 0.000 3.489 -7.230) 8.028 9.693 ( -0.000 7.221 6.924) 10.004 11.155 ( 0.000 -9.520 1.616) 9.656 11.621 ( -0.000 10.234 1.899) 10.408 13.241 ( 0.000 -19.896 0.061) 19.896======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.932 ( -4.814 4.788 -0.000) 6.790 6.984 ( 8.965 0.403 0.000) 8.974 7.138 ( 3.155 3.520 -0.000) 4.727 7.242 ( -2.091 2.584 -0.000) 3.324 7.404 ( 7.000 3.914 -0.000) 8.020 7.646 ( -10.450 6.130 -0.000) 12.115 8.182 ( -4.677 -4.483 0.000) 6.479 8.432 ( -6.667 3.359 -0.000) 7.465 9.823 ( -0.662 7.564 -0.000) 7.593 11.041 ( 1.473 -10.125 0.000) 10.231 11.753 ( 4.149 13.921 -0.000) 14.526 12.968 ( 4.640 -21.678 0.000) 22.169======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.371 ( -0.000 11.027 23.884) 26.306 6.399 ( -0.000 7.519 27.540) 28.548 7.296 ( -0.000 -1.360 -3.865) 4.097 7.534 ( 0.000 -6.465 -12.925) 14.452 7.739 ( -0.000 -2.589 -11.412) 11.702 8.044 ( 0.000 9.816 -15.564) 18.401 8.281 ( 0.000 -6.657 -9.513) 11.611 8.777 ( 0.000 3.783 -12.140) 12.715 9.755 ( -0.000 14.278 5.848) 15.429 10.835 ( 0.000 -9.391 5.099) 10.686 11.823 ( 0.000 15.698 7.737) 17.501 12.604 ( 0.000 -27.417 6.803) 28.248======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.745 ( 2.426 3.576 18.130) 18.638 6.760 ( -2.259 8.546 20.157) 22.010 7.102 ( 15.945 -5.144 -4.722) 17.407 7.447 ( -8.966 -2.699 -4.382) 10.338 7.549 ( 3.127 -0.844 -10.035) 10.545 8.021 ( -4.049 6.276 -10.818) 13.146 8.143 ( -8.203 -5.360 -8.760) 13.144 8.683 ( -7.398 1.182 -13.952) 15.836 9.926 ( 0.921 5.472 3.172) 6.392 10.799 ( 2.166 -3.842 4.331) 6.181 12.095 ( 4.151 20.017 6.417) 21.426 12.354 ( 3.807 -24.046 6.546) 25.210======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.857 ( -0.000 6.484 15.270) 16.590 6.945 ( -0.000 2.961 16.116) 16.386 7.233 ( -0.000 2.085 -2.184) 3.019 7.298 ( 0.000 -2.509 -6.333) 6.812 7.488 ( -0.000 -2.449 -8.846) 9.179 7.751 ( 0.000 12.339 -7.717) 14.553 8.110 ( 0.000 -6.939 -4.077) 8.049 8.469 ( 0.000 1.638 -9.633) 9.772 9.890 ( -0.000 7.931 3.490) 8.665 10.927 ( 0.000 -8.344 2.195) 8.628 11.951 ( 0.000 17.567 2.815) 17.791 12.714 ( 0.000 -23.574 2.384) 23.695======================= 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 8.24e-05 8.24e-05 2.01e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.978 ( 5.539 -2.428 0.000) 6.048 6.983 ( 11.840 -0.596 0.000) 11.855 7.198 ( 3.029 3.977 -0.000) 4.999 7.266 ( -0.364 -0.419 0.000) 0.556 7.453 ( -7.676 1.190 -0.000) 7.768 7.889 ( -5.362 11.316 -0.000) 12.522 8.017 ( -5.304 -9.421 0.000) 10.812 8.481 ( -10.278 0.710 -0.000) 10.303 9.970 ( 0.666 2.552 -0.000) 2.637 10.853 ( 2.441 -3.497 0.000) 4.264 12.173 ( 4.119 21.067 -0.000) 21.466 12.434 ( 3.791 -22.400 0.000) 22.718=================== 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 3931.779 3931.779 3931.779 -0.000 0.000 0.000 3/40500 20.0 7568.369 7568.369 7568.369 -0.000 0.000 0.000 3/40500 30.0 4805.458 4805.458 4805.458 -0.000 0.000 0.000 3/40500 40.0 2461.063 2461.063 2461.063 -0.000 0.000 0.000 3/40500 50.0 1210.790 1210.790 1210.790 -0.000 0.000 0.000 3/40500 60.0 671.005 671.005 671.005 -0.000 0.000 0.000 3/40500 70.0 430.385 430.385 430.385 -0.000 0.000 0.000 3/40500 80.0 310.418 310.418 310.418 -0.000 0.000 0.000 3/40500 90.0 243.474 243.474 243.474 -0.000 0.000 0.000 3/40500 100.0 202.392 202.392 202.392 -0.000 0.000 0.000 3/40500 110.0 175.150 175.150 175.150 -0.000 0.000 0.000 3/40500 120.0 155.909 155.909 155.909 -0.000 0.000 0.000 3/40500 130.0 141.599 141.599 141.599 -0.000 0.000 0.000 3/40500 140.0 130.495 130.495 130.495 -0.000 0.000 0.000 3/40500 150.0 121.572 121.572 121.572 -0.000 0.000 0.000 3/40500 160.0 114.195 114.195 114.195 -0.000 0.000 0.000 3/40500 170.0 107.951 107.951 107.951 -0.000 0.000 0.000 3/40500 180.0 102.564 102.564 102.564 -0.000 0.000 0.000 3/40500 190.0 97.841 97.841 97.841 -0.000 0.000 0.000 3/40500 200.0 93.646 93.646 93.646 -0.000 0.000 0.000 3/40500 210.0 89.882 89.882 89.882 -0.000 0.000 0.000 3/40500 220.0 86.471 86.471 86.471 -0.000 0.000 0.000 3/40500 230.0 83.359 83.359 83.359 -0.000 0.000 0.000 3/40500 240.0 80.501 80.501 80.501 -0.000 0.000 0.000 3/40500 250.0 77.862 77.862 77.862 -0.000 0.000 0.000 3/40500 260.0 75.414 75.414 75.414 -0.000 0.000 0.000 3/40500 270.0 73.134 73.134 73.134 -0.000 0.000 0.000 3/40500 280.0 71.002 71.002 71.002 -0.000 0.000 0.000 3/40500 290.0 69.003 69.003 69.003 -0.000 0.000 0.000 3/40500 300.0 67.123 67.123 67.123 -0.000 0.000 0.000 3/40500 310.0 65.352 65.352 65.352 -0.000 0.000 0.000 3/40500 320.0 63.678 63.678 63.678 -0.000 0.000 0.000 3/40500 330.0 62.093 62.093 62.093 -0.000 0.000 0.000 3/40500 340.0 60.591 60.591 60.591 -0.000 0.000 0.000 3/40500 350.0 59.163 59.163 59.163 -0.000 0.000 0.000 3/40500 360.0 57.804 57.804 57.804 -0.000 0.000 0.000 3/40500 370.0 56.510 56.510 56.510 -0.000 0.000 0.000 3/40500 380.0 55.275 55.275 55.275 -0.000 0.000 0.000 3/40500 390.0 54.095 54.095 54.095 -0.000 0.000 0.000 3/40500 400.0 52.966 52.966 52.966 -0.000 0.000 0.000 3/40500 410.0 51.885 51.885 51.885 -0.000 0.000 0.000 3/40500 420.0 50.849 50.849 50.849 -0.000 0.000 0.000 3/40500 430.0 49.855 49.855 49.855 -0.000 0.000 0.000 3/40500 440.0 48.900 48.900 48.900 -0.000 0.000 0.000 3/40500 450.0 47.982 47.982 47.982 -0.000 0.000 0.000 3/40500 460.0 47.099 47.099 47.099 -0.000 0.000 0.000 3/40500 470.0 46.248 46.248 46.248 -0.000 0.000 0.000 3/40500 480.0 45.429 45.429 45.429 -0.000 0.000 0.000 3/40500 490.0 44.639 44.639 44.639 -0.000 0.000 0.000 3/40500 500.0 43.877 43.877 43.877 -0.000 0.000 0.000 3/40500 510.0 43.140 43.140 43.140 -0.000 0.000 0.000 3/40500 520.0 42.429 42.429 42.429 -0.000 0.000 0.000 3/40500 530.0 41.741 41.741 41.741 -0.000 0.000 0.000 3/40500 540.0 41.076 41.076 41.076 -0.000 0.000 0.000 3/40500 550.0 40.432 40.432 40.432 -0.000 0.000 0.000 3/40500 560.0 39.808 39.808 39.808 -0.000 0.000 0.000 3/40500 570.0 39.203 39.203 39.203 -0.000 0.000 0.000 3/40500 580.0 38.617 38.617 38.617 -0.000 0.000 0.000 3/40500 590.0 38.049 38.049 38.049 -0.000 0.000 0.000 3/40500 600.0 37.497 37.497 37.497 -0.000 0.000 0.000 3/40500 610.0 36.961 36.961 36.961 -0.000 0.000 0.000 3/40500 620.0 36.441 36.441 36.441 -0.000 0.000 0.000 3/40500 630.0 35.935 35.935 35.935 -0.000 0.000 0.000 3/40500 640.0 35.444 35.444 35.444 -0.000 0.000 0.000 3/40500 650.0 34.966 34.966 34.966 -0.000 0.000 0.000 3/40500 660.0 34.500 34.500 34.500 -0.000 0.000 0.000 3/40500 670.0 34.048 34.048 34.048 -0.000 0.000 0.000 3/40500 680.0 33.607 33.607 33.607 -0.000 0.000 0.000 3/40500 690.0 33.177 33.177 33.177 -0.000 0.000 0.000 3/40500 700.0 32.759 32.759 32.759 -0.000 0.000 0.000 3/40500 710.0 32.351 32.351 32.351 -0.000 0.000 0.000 3/40500 720.0 31.953 31.953 31.953 -0.000 0.000 0.000 3/40500 730.0 31.565 31.565 31.565 -0.000 0.000 0.000 3/40500 740.0 31.187 31.187 31.187 -0.000 0.000 0.000 3/40500 750.0 30.817 30.817 30.817 -0.000 0.000 0.000 3/40500 760.0 30.457 30.457 30.457 -0.000 0.000 0.000 3/40500 770.0 30.104 30.104 30.104 -0.000 0.000 0.000 3/40500 780.0 29.760 29.760 29.760 -0.000 0.000 0.000 3/40500 790.0 29.424 29.424 29.424 -0.000 0.000 0.000 3/40500 800.0 29.095 29.095 29.095 -0.000 0.000 0.000 3/40500 810.0 28.774 28.774 28.774 -0.000 0.000 0.000 3/40500 820.0 28.460 28.460 28.460 -0.000 0.000 0.000 3/40500 830.0 28.153 28.153 28.153 -0.000 0.000 0.000 3/40500 840.0 27.852 27.852 27.852 -0.000 0.000 0.000 3/40500 850.0 27.558 27.558 27.558 -0.000 0.000 0.000 3/40500 860.0 27.270 27.270 27.270 -0.000 0.000 0.000 3/40500 870.0 26.988 26.988 26.988 -0.000 0.000 0.000 3/40500 880.0 26.711 26.711 26.711 -0.000 0.000 0.000 3/40500 890.0 26.441 26.441 26.441 -0.000 0.000 0.000 3/40500 900.0 26.176 26.176 26.176 -0.000 0.000 0.000 3/40500 910.0 25.916 25.916 25.916 -0.000 0.000 0.000 3/40500 920.0 25.661 25.661 25.661 -0.000 0.000 0.000 3/40500 930.0 25.412 25.412 25.412 -0.000 0.000 0.000 3/40500 940.0 25.167 25.167 25.167 -0.000 0.000 0.000 3/40500 950.0 24.927 24.927 24.927 -0.000 0.000 0.000 3/40500 960.0 24.692 24.692 24.692 -0.000 0.000 0.000 3/40500 970.0 24.461 24.461 24.461 -0.000 0.000 0.000 3/40500 980.0 24.234 24.234 24.234 -0.000 0.000 0.000 3/40500 990.0 24.012 24.012 24.012 -0.000 0.000 0.000 3/40500 1000.0 23.793 23.793 23.793 -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 04:14:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|