# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a240f2fe-461e-446d-b132-b57399c34ed9/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 Al2CoOs / Fm-3m (225) / materials id 984352](https://mdr.nims.go.jp/datasets/b325defd-6776-4fb4-9b01-97763ac959b2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:49:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [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 2.920295525000000 2.920295525000000 b 2.920295525000000 0.000000000000000 2.920295525000000 c 2.920295525000000 2.920295525000000 0.000000000000000Atomic positions (fractional): *1 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 2 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 *3 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 *4 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.840591050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.840591050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.840591050000000Atomic positions (fractional): *1 Al 0.25000000000000 0.25000000000000 0.75000000000000 26.982 > 1 2 Al 0.25000000000000 0.75000000000000 0.75000000000000 26.982 > 2 3 Al 0.25000000000000 0.75000000000000 0.25000000000000 26.982 > 1 4 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 > 2 5 Al 0.75000000000000 0.25000000000000 0.25000000000000 26.982 > 1 6 Al 0.75000000000000 0.75000000000000 0.25000000000000 26.982 > 2 7 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 > 1 8 Al 0.75000000000000 0.25000000000000 0.75000000000000 26.982 > 2 *9 Co 0.50000000000000 0.00000000000000 0.00000000000000 58.933 > 3 10 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 3 11 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 > 3 12 Co 0.00000000000000 0.50000000000000 0.00000000000000 58.933 > 3 *13 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 4 14 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 4 15 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 4 16 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 11.681182099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.681182099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.681182099999999Atomic positions (fractional): *1 Al 0.12500000000000 0.12500000000000 0.37500000000000 26.982 > 1 2 Al 0.62500000000000 0.12500000000000 0.37500000000000 26.982 > 1 3 Al 0.12500000000000 0.62500000000000 0.37500000000000 26.982 > 1 4 Al 0.62500000000000 0.62500000000000 0.37500000000000 26.982 > 1 5 Al 0.12500000000000 0.12500000000000 0.87500000000000 26.982 > 1 6 Al 0.62500000000000 0.12500000000000 0.87500000000000 26.982 > 1 7 Al 0.12500000000000 0.62500000000000 0.87500000000000 26.982 > 1 8 Al 0.62500000000000 0.62500000000000 0.87500000000000 26.982 > 1 9 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 2 10 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 2 11 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 2 12 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 2 13 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 2 14 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 2 15 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 2 16 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 2 17 Al 0.12500000000000 0.37500000000000 0.12500000000000 26.982 > 1 18 Al 0.62500000000000 0.37500000000000 0.12500000000000 26.982 > 1 19 Al 0.12500000000000 0.87500000000000 0.12500000000000 26.982 > 1 20 Al 0.62500000000000 0.87500000000000 0.12500000000000 26.982 > 1 21 Al 0.12500000000000 0.37500000000000 0.62500000000000 26.982 > 1 22 Al 0.62500000000000 0.37500000000000 0.62500000000000 26.982 > 1 23 Al 0.12500000000000 0.87500000000000 0.62500000000000 26.982 > 1 24 Al 0.62500000000000 0.87500000000000 0.62500000000000 26.982 > 1 25 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 2 26 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 2 27 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 2 28 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 2 29 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 2 30 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 2 31 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 2 32 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 2 33 Al 0.37500000000000 0.12500000000000 0.12500000000000 26.982 > 1 34 Al 0.87500000000000 0.12500000000000 0.12500000000000 26.982 > 1 35 Al 0.37500000000000 0.62500000000000 0.12500000000000 26.982 > 1 36 Al 0.87500000000000 0.62500000000000 0.12500000000000 26.982 > 1 37 Al 0.37500000000000 0.12500000000000 0.62500000000000 26.982 > 1 38 Al 0.87500000000000 0.12500000000000 0.62500000000000 26.982 > 1 39 Al 0.37500000000000 0.62500000000000 0.62500000000000 26.982 > 1 40 Al 0.87500000000000 0.62500000000000 0.62500000000000 26.982 > 1 41 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 2 42 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 2 43 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 2 44 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 2 45 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 2 46 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 2 47 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 2 48 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 2 49 Al 0.37500000000000 0.37500000000000 0.37500000000000 26.982 > 1 50 Al 0.87500000000000 0.37500000000000 0.37500000000000 26.982 > 1 51 Al 0.37500000000000 0.87500000000000 0.37500000000000 26.982 > 1 52 Al 0.87500000000000 0.87500000000000 0.37500000000000 26.982 > 1 53 Al 0.37500000000000 0.37500000000000 0.87500000000000 26.982 > 1 54 Al 0.87500000000000 0.37500000000000 0.87500000000000 26.982 > 1 55 Al 0.37500000000000 0.87500000000000 0.87500000000000 26.982 > 1 56 Al 0.87500000000000 0.87500000000000 0.87500000000000 26.982 > 1 57 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 2 58 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 2 59 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 2 60 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 2 61 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 2 62 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 2 63 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 2 64 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 2 *65 Co 0.25000000000000 0.00000000000000 0.00000000000000 58.933 > 3 66 Co 0.75000000000000 0.00000000000000 0.00000000000000 58.933 > 3 67 Co 0.25000000000000 0.50000000000000 0.00000000000000 58.933 > 3 68 Co 0.75000000000000 0.50000000000000 0.00000000000000 58.933 > 3 69 Co 0.25000000000000 0.00000000000000 0.50000000000000 58.933 > 3 70 Co 0.75000000000000 0.00000000000000 0.50000000000000 58.933 > 3 71 Co 0.25000000000000 0.50000000000000 0.50000000000000 58.933 > 3 72 Co 0.75000000000000 0.50000000000000 0.50000000000000 58.933 > 3 73 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 > 3 74 Co 0.75000000000000 0.25000000000000 0.25000000000000 58.933 > 3 75 Co 0.25000000000000 0.75000000000000 0.25000000000000 58.933 > 3 76 Co 0.75000000000000 0.75000000000000 0.25000000000000 58.933 > 3 77 Co 0.25000000000000 0.25000000000000 0.75000000000000 58.933 > 3 78 Co 0.75000000000000 0.25000000000000 0.75000000000000 58.933 > 3 79 Co 0.25000000000000 0.75000000000000 0.75000000000000 58.933 > 3 80 Co 0.75000000000000 0.75000000000000 0.75000000000000 58.933 > 3 81 Co 0.00000000000000 0.00000000000000 0.25000000000000 58.933 > 3 82 Co 0.50000000000000 0.00000000000000 0.25000000000000 58.933 > 3 83 Co 0.00000000000000 0.50000000000000 0.25000000000000 58.933 > 3 84 Co 0.50000000000000 0.50000000000000 0.25000000000000 58.933 > 3 85 Co 0.00000000000000 0.00000000000000 0.75000000000000 58.933 > 3 86 Co 0.50000000000000 0.00000000000000 0.75000000000000 58.933 > 3 87 Co 0.00000000000000 0.50000000000000 0.75000000000000 58.933 > 3 88 Co 0.50000000000000 0.50000000000000 0.75000000000000 58.933 > 3 89 Co 0.00000000000000 0.25000000000000 0.00000000000000 58.933 > 3 90 Co 0.50000000000000 0.25000000000000 0.00000000000000 58.933 > 3 91 Co 0.00000000000000 0.75000000000000 0.00000000000000 58.933 > 3 92 Co 0.50000000000000 0.75000000000000 0.00000000000000 58.933 > 3 93 Co 0.00000000000000 0.25000000000000 0.50000000000000 58.933 > 3 94 Co 0.50000000000000 0.25000000000000 0.50000000000000 58.933 > 3 95 Co 0.00000000000000 0.75000000000000 0.50000000000000 58.933 > 3 96 Co 0.50000000000000 0.75000000000000 0.50000000000000 58.933 > 3 *97 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 4 98 Os 0.50000000000000 0.00000000000000 0.00000000000000 190.230 > 4 99 Os 0.00000000000000 0.50000000000000 0.00000000000000 190.230 > 4 100 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 4 101 Os 0.00000000000000 0.00000000000000 0.50000000000000 190.230 > 4 102 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 4 103 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 4 104 Os 0.50000000000000 0.50000000000000 0.50000000000000 190.230 > 4 105 Os 0.00000000000000 0.25000000000000 0.25000000000000 190.230 > 4 106 Os 0.50000000000000 0.25000000000000 0.25000000000000 190.230 > 4 107 Os 0.00000000000000 0.75000000000000 0.25000000000000 190.230 > 4 108 Os 0.50000000000000 0.75000000000000 0.25000000000000 190.230 > 4 109 Os 0.00000000000000 0.25000000000000 0.75000000000000 190.230 > 4 110 Os 0.50000000000000 0.25000000000000 0.75000000000000 190.230 > 4 111 Os 0.00000000000000 0.75000000000000 0.75000000000000 190.230 > 4 112 Os 0.50000000000000 0.75000000000000 0.75000000000000 190.230 > 4 113 Os 0.25000000000000 0.00000000000000 0.25000000000000 190.230 > 4 114 Os 0.75000000000000 0.00000000000000 0.25000000000000 190.230 > 4 115 Os 0.25000000000000 0.50000000000000 0.25000000000000 190.230 > 4 116 Os 0.75000000000000 0.50000000000000 0.25000000000000 190.230 > 4 117 Os 0.25000000000000 0.00000000000000 0.75000000000000 190.230 > 4 118 Os 0.75000000000000 0.00000000000000 0.75000000000000 190.230 > 4 119 Os 0.25000000000000 0.50000000000000 0.75000000000000 190.230 > 4 120 Os 0.75000000000000 0.50000000000000 0.75000000000000 190.230 > 4 121 Os 0.25000000000000 0.25000000000000 0.00000000000000 190.230 > 4 122 Os 0.75000000000000 0.25000000000000 0.00000000000000 190.230 > 4 123 Os 0.25000000000000 0.75000000000000 0.00000000000000 190.230 > 4 124 Os 0.75000000000000 0.75000000000000 0.00000000000000 190.230 > 4 125 Os 0.25000000000000 0.25000000000000 0.50000000000000 190.230 > 4 126 Os 0.75000000000000 0.25000000000000 0.50000000000000 190.230 > 4 127 Os 0.25000000000000 0.75000000000000 0.50000000000000 190.230 > 4 128 Os 0.75000000000000 0.75000000000000 0.50000000000000 190.230 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 153.9378908 0.0000000 0.0000000 0.0000000 153.9378908 0.0000000 0.0000000 0.0000000 153.9378908-------------------------- Born effective charges -------------------------- 1 Al 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 2 Al 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 3 Co -3.1817356 0.0000000 0.0000000 0.0000000 -3.1817356 0.0000000 0.0000000 0.0000000 -3.1817356 4 Os -3.5424067 0.0000000 0.0000000 0.0000000 -3.5424067 0.0000000 0.0000000 0.0000000 -3.5424067----------------------------------------------------------------------------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: 93Finding 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: 0.031Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.035--------------------------------- 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: 93Finding 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-09 04:49:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:49:24]-------------------------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 2.920295525000000 2.920295525000000 b 2.920295525000000 0.000000000000000 2.920295525000000 c 2.920295525000000 2.920295525000000 0.000000000000000Atomic positions (fractional): 1 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 2 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 3 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 4 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230-------------------------------- supercell ---------------------------------Lattice vectors: a 11.681182099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.681182099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.681182099999999Atomic positions (fractional): 1 Al 0.12500000000000 0.12500000000000 0.37500000000000 26.982 > 1 2 Al 0.62500000000000 0.12500000000000 0.37500000000000 26.982 > 1 3 Al 0.12500000000000 0.62500000000000 0.37500000000000 26.982 > 1 4 Al 0.62500000000000 0.62500000000000 0.37500000000000 26.982 > 1 5 Al 0.12500000000000 0.12500000000000 0.87500000000000 26.982 > 1 6 Al 0.62500000000000 0.12500000000000 0.87500000000000 26.982 > 1 7 Al 0.12500000000000 0.62500000000000 0.87500000000000 26.982 > 1 8 Al 0.62500000000000 0.62500000000000 0.87500000000000 26.982 > 1 9 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 9 10 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 9 11 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 9 12 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 9 13 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 9 14 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 9 15 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 9 16 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 9 17 Al 0.12500000000000 0.37500000000000 0.12500000000000 26.982 > 1 18 Al 0.62500000000000 0.37500000000000 0.12500000000000 26.982 > 1 19 Al 0.12500000000000 0.87500000000000 0.12500000000000 26.982 > 1 20 Al 0.62500000000000 0.87500000000000 0.12500000000000 26.982 > 1 21 Al 0.12500000000000 0.37500000000000 0.62500000000000 26.982 > 1 22 Al 0.62500000000000 0.37500000000000 0.62500000000000 26.982 > 1 23 Al 0.12500000000000 0.87500000000000 0.62500000000000 26.982 > 1 24 Al 0.62500000000000 0.87500000000000 0.62500000000000 26.982 > 1 25 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 9 26 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 9 27 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 9 28 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 9 29 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 9 30 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 9 31 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 9 32 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 9 33 Al 0.37500000000000 0.12500000000000 0.12500000000000 26.982 > 1 34 Al 0.87500000000000 0.12500000000000 0.12500000000000 26.982 > 1 35 Al 0.37500000000000 0.62500000000000 0.12500000000000 26.982 > 1 36 Al 0.87500000000000 0.62500000000000 0.12500000000000 26.982 > 1 37 Al 0.37500000000000 0.12500000000000 0.62500000000000 26.982 > 1 38 Al 0.87500000000000 0.12500000000000 0.62500000000000 26.982 > 1 39 Al 0.37500000000000 0.62500000000000 0.62500000000000 26.982 > 1 40 Al 0.87500000000000 0.62500000000000 0.62500000000000 26.982 > 1 41 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 9 42 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 9 43 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 9 44 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 9 45 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 9 46 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 9 47 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 9 48 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 9 49 Al 0.37500000000000 0.37500000000000 0.37500000000000 26.982 > 1 50 Al 0.87500000000000 0.37500000000000 0.37500000000000 26.982 > 1 51 Al 0.37500000000000 0.87500000000000 0.37500000000000 26.982 > 1 52 Al 0.87500000000000 0.87500000000000 0.37500000000000 26.982 > 1 53 Al 0.37500000000000 0.37500000000000 0.87500000000000 26.982 > 1 54 Al 0.87500000000000 0.37500000000000 0.87500000000000 26.982 > 1 55 Al 0.37500000000000 0.87500000000000 0.87500000000000 26.982 > 1 56 Al 0.87500000000000 0.87500000000000 0.87500000000000 26.982 > 1 57 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 9 58 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 9 59 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 9 60 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 9 61 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 9 62 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 9 63 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 9 64 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 9 65 Co 0.25000000000000 0.00000000000000 0.00000000000000 58.933 > 65 66 Co 0.75000000000000 0.00000000000000 0.00000000000000 58.933 > 65 67 Co 0.25000000000000 0.50000000000000 0.00000000000000 58.933 > 65 68 Co 0.75000000000000 0.50000000000000 0.00000000000000 58.933 > 65 69 Co 0.25000000000000 0.00000000000000 0.50000000000000 58.933 > 65 70 Co 0.75000000000000 0.00000000000000 0.50000000000000 58.933 > 65 71 Co 0.25000000000000 0.50000000000000 0.50000000000000 58.933 > 65 72 Co 0.75000000000000 0.50000000000000 0.50000000000000 58.933 > 65 73 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 > 65 74 Co 0.75000000000000 0.25000000000000 0.25000000000000 58.933 > 65 75 Co 0.25000000000000 0.75000000000000 0.25000000000000 58.933 > 65 76 Co 0.75000000000000 0.75000000000000 0.25000000000000 58.933 > 65 77 Co 0.25000000000000 0.25000000000000 0.75000000000000 58.933 > 65 78 Co 0.75000000000000 0.25000000000000 0.75000000000000 58.933 > 65 79 Co 0.25000000000000 0.75000000000000 0.75000000000000 58.933 > 65 80 Co 0.75000000000000 0.75000000000000 0.75000000000000 58.933 > 65 81 Co 0.00000000000000 0.00000000000000 0.25000000000000 58.933 > 65 82 Co 0.50000000000000 0.00000000000000 0.25000000000000 58.933 > 65 83 Co 0.00000000000000 0.50000000000000 0.25000000000000 58.933 > 65 84 Co 0.50000000000000 0.50000000000000 0.25000000000000 58.933 > 65 85 Co 0.00000000000000 0.00000000000000 0.75000000000000 58.933 > 65 86 Co 0.50000000000000 0.00000000000000 0.75000000000000 58.933 > 65 87 Co 0.00000000000000 0.50000000000000 0.75000000000000 58.933 > 65 88 Co 0.50000000000000 0.50000000000000 0.75000000000000 58.933 > 65 89 Co 0.00000000000000 0.25000000000000 0.00000000000000 58.933 > 65 90 Co 0.50000000000000 0.25000000000000 0.00000000000000 58.933 > 65 91 Co 0.00000000000000 0.75000000000000 0.00000000000000 58.933 > 65 92 Co 0.50000000000000 0.75000000000000 0.00000000000000 58.933 > 65 93 Co 0.00000000000000 0.25000000000000 0.50000000000000 58.933 > 65 94 Co 0.50000000000000 0.25000000000000 0.50000000000000 58.933 > 65 95 Co 0.00000000000000 0.75000000000000 0.50000000000000 58.933 > 65 96 Co 0.50000000000000 0.75000000000000 0.50000000000000 58.933 > 65 97 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 97 98 Os 0.50000000000000 0.00000000000000 0.00000000000000 190.230 > 97 99 Os 0.00000000000000 0.50000000000000 0.00000000000000 190.230 > 97 100 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 97 101 Os 0.00000000000000 0.00000000000000 0.50000000000000 190.230 > 97 102 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 97 103 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 97 104 Os 0.50000000000000 0.50000000000000 0.50000000000000 190.230 > 97 105 Os 0.00000000000000 0.25000000000000 0.25000000000000 190.230 > 97 106 Os 0.50000000000000 0.25000000000000 0.25000000000000 190.230 > 97 107 Os 0.00000000000000 0.75000000000000 0.25000000000000 190.230 > 97 108 Os 0.50000000000000 0.75000000000000 0.25000000000000 190.230 > 97 109 Os 0.00000000000000 0.25000000000000 0.75000000000000 190.230 > 97 110 Os 0.50000000000000 0.25000000000000 0.75000000000000 190.230 > 97 111 Os 0.00000000000000 0.75000000000000 0.75000000000000 190.230 > 97 112 Os 0.50000000000000 0.75000000000000 0.75000000000000 190.230 > 97 113 Os 0.25000000000000 0.00000000000000 0.25000000000000 190.230 > 97 114 Os 0.75000000000000 0.00000000000000 0.25000000000000 190.230 > 97 115 Os 0.25000000000000 0.50000000000000 0.25000000000000 190.230 > 97 116 Os 0.75000000000000 0.50000000000000 0.25000000000000 190.230 > 97 117 Os 0.25000000000000 0.00000000000000 0.75000000000000 190.230 > 97 118 Os 0.75000000000000 0.00000000000000 0.75000000000000 190.230 > 97 119 Os 0.25000000000000 0.50000000000000 0.75000000000000 190.230 > 97 120 Os 0.75000000000000 0.50000000000000 0.75000000000000 190.230 > 97 121 Os 0.25000000000000 0.25000000000000 0.00000000000000 190.230 > 97 122 Os 0.75000000000000 0.25000000000000 0.00000000000000 190.230 > 97 123 Os 0.25000000000000 0.75000000000000 0.00000000000000 190.230 > 97 124 Os 0.75000000000000 0.75000000000000 0.00000000000000 190.230 > 97 125 Os 0.25000000000000 0.25000000000000 0.50000000000000 190.230 > 97 126 Os 0.75000000000000 0.25000000000000 0.50000000000000 190.230 > 97 127 Os 0.25000000000000 0.75000000000000 0.50000000000000 190.230 > 97 128 Os 0.75000000000000 0.75000000000000 0.50000000000000 190.230 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 153.9378908 0.0000000 0.0000000 0.0000000 153.9378908 0.0000000 0.0000000 0.0000000 153.9378908-------------------------- Born effective charges -------------------------- 1 Al 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 2 Al 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 3 Co -3.1817356 0.0000000 0.0000000 0.0000000 -3.1817356 0.0000000 0.0000000 0.0000000 -3.1817356 4 Os -3.5424067 0.0000000 0.0000000 0.0000000 -3.5424067 0.0000000 0.0000000 0.0000000 -3.5424067----------------------------------------------------------------------------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[ 65, 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: 0.00000005 (zyy) 0.00000005 (zyy) 0.00000005 (zyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 04:49:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:49:27]-------------------------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 2.920295525000000 2.920295525000000 b 2.920295525000000 0.000000000000000 2.920295525000000 c 2.920295525000000 2.920295525000000 0.000000000000000Atomic positions (fractional): 1 Al 0.75000000000000 0.75000000000000 0.75000000000000 26.982 2 Al 0.25000000000000 0.25000000000000 0.25000000000000 26.982 3 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 4 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230-------------------------------- supercell ---------------------------------Lattice vectors: a 11.681182099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.681182099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.681182099999999Atomic positions (fractional): 1 Al 0.12500000000000 0.12500000000000 0.37500000000000 26.982 > 1 2 Al 0.62500000000000 0.12500000000000 0.37500000000000 26.982 > 1 3 Al 0.12500000000000 0.62500000000000 0.37500000000000 26.982 > 1 4 Al 0.62500000000000 0.62500000000000 0.37500000000000 26.982 > 1 5 Al 0.12500000000000 0.12500000000000 0.87500000000000 26.982 > 1 6 Al 0.62500000000000 0.12500000000000 0.87500000000000 26.982 > 1 7 Al 0.12500000000000 0.62500000000000 0.87500000000000 26.982 > 1 8 Al 0.62500000000000 0.62500000000000 0.87500000000000 26.982 > 1 9 Al 0.12500000000000 0.37500000000000 0.37500000000000 26.982 > 9 10 Al 0.62500000000000 0.37500000000000 0.37500000000000 26.982 > 9 11 Al 0.12500000000000 0.87500000000000 0.37500000000000 26.982 > 9 12 Al 0.62500000000000 0.87500000000000 0.37500000000000 26.982 > 9 13 Al 0.12500000000000 0.37500000000000 0.87500000000000 26.982 > 9 14 Al 0.62500000000000 0.37500000000000 0.87500000000000 26.982 > 9 15 Al 0.12500000000000 0.87500000000000 0.87500000000000 26.982 > 9 16 Al 0.62500000000000 0.87500000000000 0.87500000000000 26.982 > 9 17 Al 0.12500000000000 0.37500000000000 0.12500000000000 26.982 > 1 18 Al 0.62500000000000 0.37500000000000 0.12500000000000 26.982 > 1 19 Al 0.12500000000000 0.87500000000000 0.12500000000000 26.982 > 1 20 Al 0.62500000000000 0.87500000000000 0.12500000000000 26.982 > 1 21 Al 0.12500000000000 0.37500000000000 0.62500000000000 26.982 > 1 22 Al 0.62500000000000 0.37500000000000 0.62500000000000 26.982 > 1 23 Al 0.12500000000000 0.87500000000000 0.62500000000000 26.982 > 1 24 Al 0.62500000000000 0.87500000000000 0.62500000000000 26.982 > 1 25 Al 0.12500000000000 0.12500000000000 0.12500000000000 26.982 > 9 26 Al 0.62500000000000 0.12500000000000 0.12500000000000 26.982 > 9 27 Al 0.12500000000000 0.62500000000000 0.12500000000000 26.982 > 9 28 Al 0.62500000000000 0.62500000000000 0.12500000000000 26.982 > 9 29 Al 0.12500000000000 0.12500000000000 0.62500000000000 26.982 > 9 30 Al 0.62500000000000 0.12500000000000 0.62500000000000 26.982 > 9 31 Al 0.12500000000000 0.62500000000000 0.62500000000000 26.982 > 9 32 Al 0.62500000000000 0.62500000000000 0.62500000000000 26.982 > 9 33 Al 0.37500000000000 0.12500000000000 0.12500000000000 26.982 > 1 34 Al 0.87500000000000 0.12500000000000 0.12500000000000 26.982 > 1 35 Al 0.37500000000000 0.62500000000000 0.12500000000000 26.982 > 1 36 Al 0.87500000000000 0.62500000000000 0.12500000000000 26.982 > 1 37 Al 0.37500000000000 0.12500000000000 0.62500000000000 26.982 > 1 38 Al 0.87500000000000 0.12500000000000 0.62500000000000 26.982 > 1 39 Al 0.37500000000000 0.62500000000000 0.62500000000000 26.982 > 1 40 Al 0.87500000000000 0.62500000000000 0.62500000000000 26.982 > 1 41 Al 0.37500000000000 0.37500000000000 0.12500000000000 26.982 > 9 42 Al 0.87500000000000 0.37500000000000 0.12500000000000 26.982 > 9 43 Al 0.37500000000000 0.87500000000000 0.12500000000000 26.982 > 9 44 Al 0.87500000000000 0.87500000000000 0.12500000000000 26.982 > 9 45 Al 0.37500000000000 0.37500000000000 0.62500000000000 26.982 > 9 46 Al 0.87500000000000 0.37500000000000 0.62500000000000 26.982 > 9 47 Al 0.37500000000000 0.87500000000000 0.62500000000000 26.982 > 9 48 Al 0.87500000000000 0.87500000000000 0.62500000000000 26.982 > 9 49 Al 0.37500000000000 0.37500000000000 0.37500000000000 26.982 > 1 50 Al 0.87500000000000 0.37500000000000 0.37500000000000 26.982 > 1 51 Al 0.37500000000000 0.87500000000000 0.37500000000000 26.982 > 1 52 Al 0.87500000000000 0.87500000000000 0.37500000000000 26.982 > 1 53 Al 0.37500000000000 0.37500000000000 0.87500000000000 26.982 > 1 54 Al 0.87500000000000 0.37500000000000 0.87500000000000 26.982 > 1 55 Al 0.37500000000000 0.87500000000000 0.87500000000000 26.982 > 1 56 Al 0.87500000000000 0.87500000000000 0.87500000000000 26.982 > 1 57 Al 0.37500000000000 0.12500000000000 0.37500000000000 26.982 > 9 58 Al 0.87500000000000 0.12500000000000 0.37500000000000 26.982 > 9 59 Al 0.37500000000000 0.62500000000000 0.37500000000000 26.982 > 9 60 Al 0.87500000000000 0.62500000000000 0.37500000000000 26.982 > 9 61 Al 0.37500000000000 0.12500000000000 0.87500000000000 26.982 > 9 62 Al 0.87500000000000 0.12500000000000 0.87500000000000 26.982 > 9 63 Al 0.37500000000000 0.62500000000000 0.87500000000000 26.982 > 9 64 Al 0.87500000000000 0.62500000000000 0.87500000000000 26.982 > 9 65 Co 0.25000000000000 0.00000000000000 0.00000000000000 58.933 > 65 66 Co 0.75000000000000 0.00000000000000 0.00000000000000 58.933 > 65 67 Co 0.25000000000000 0.50000000000000 0.00000000000000 58.933 > 65 68 Co 0.75000000000000 0.50000000000000 0.00000000000000 58.933 > 65 69 Co 0.25000000000000 0.00000000000000 0.50000000000000 58.933 > 65 70 Co 0.75000000000000 0.00000000000000 0.50000000000000 58.933 > 65 71 Co 0.25000000000000 0.50000000000000 0.50000000000000 58.933 > 65 72 Co 0.75000000000000 0.50000000000000 0.50000000000000 58.933 > 65 73 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 > 65 74 Co 0.75000000000000 0.25000000000000 0.25000000000000 58.933 > 65 75 Co 0.25000000000000 0.75000000000000 0.25000000000000 58.933 > 65 76 Co 0.75000000000000 0.75000000000000 0.25000000000000 58.933 > 65 77 Co 0.25000000000000 0.25000000000000 0.75000000000000 58.933 > 65 78 Co 0.75000000000000 0.25000000000000 0.75000000000000 58.933 > 65 79 Co 0.25000000000000 0.75000000000000 0.75000000000000 58.933 > 65 80 Co 0.75000000000000 0.75000000000000 0.75000000000000 58.933 > 65 81 Co 0.00000000000000 0.00000000000000 0.25000000000000 58.933 > 65 82 Co 0.50000000000000 0.00000000000000 0.25000000000000 58.933 > 65 83 Co 0.00000000000000 0.50000000000000 0.25000000000000 58.933 > 65 84 Co 0.50000000000000 0.50000000000000 0.25000000000000 58.933 > 65 85 Co 0.00000000000000 0.00000000000000 0.75000000000000 58.933 > 65 86 Co 0.50000000000000 0.00000000000000 0.75000000000000 58.933 > 65 87 Co 0.00000000000000 0.50000000000000 0.75000000000000 58.933 > 65 88 Co 0.50000000000000 0.50000000000000 0.75000000000000 58.933 > 65 89 Co 0.00000000000000 0.25000000000000 0.00000000000000 58.933 > 65 90 Co 0.50000000000000 0.25000000000000 0.00000000000000 58.933 > 65 91 Co 0.00000000000000 0.75000000000000 0.00000000000000 58.933 > 65 92 Co 0.50000000000000 0.75000000000000 0.00000000000000 58.933 > 65 93 Co 0.00000000000000 0.25000000000000 0.50000000000000 58.933 > 65 94 Co 0.50000000000000 0.25000000000000 0.50000000000000 58.933 > 65 95 Co 0.00000000000000 0.75000000000000 0.50000000000000 58.933 > 65 96 Co 0.50000000000000 0.75000000000000 0.50000000000000 58.933 > 65 97 Os 0.00000000000000 0.00000000000000 0.00000000000000 190.230 > 97 98 Os 0.50000000000000 0.00000000000000 0.00000000000000 190.230 > 97 99 Os 0.00000000000000 0.50000000000000 0.00000000000000 190.230 > 97 100 Os 0.50000000000000 0.50000000000000 0.00000000000000 190.230 > 97 101 Os 0.00000000000000 0.00000000000000 0.50000000000000 190.230 > 97 102 Os 0.50000000000000 0.00000000000000 0.50000000000000 190.230 > 97 103 Os 0.00000000000000 0.50000000000000 0.50000000000000 190.230 > 97 104 Os 0.50000000000000 0.50000000000000 0.50000000000000 190.230 > 97 105 Os 0.00000000000000 0.25000000000000 0.25000000000000 190.230 > 97 106 Os 0.50000000000000 0.25000000000000 0.25000000000000 190.230 > 97 107 Os 0.00000000000000 0.75000000000000 0.25000000000000 190.230 > 97 108 Os 0.50000000000000 0.75000000000000 0.25000000000000 190.230 > 97 109 Os 0.00000000000000 0.25000000000000 0.75000000000000 190.230 > 97 110 Os 0.50000000000000 0.25000000000000 0.75000000000000 190.230 > 97 111 Os 0.00000000000000 0.75000000000000 0.75000000000000 190.230 > 97 112 Os 0.50000000000000 0.75000000000000 0.75000000000000 190.230 > 97 113 Os 0.25000000000000 0.00000000000000 0.25000000000000 190.230 > 97 114 Os 0.75000000000000 0.00000000000000 0.25000000000000 190.230 > 97 115 Os 0.25000000000000 0.50000000000000 0.25000000000000 190.230 > 97 116 Os 0.75000000000000 0.50000000000000 0.25000000000000 190.230 > 97 117 Os 0.25000000000000 0.00000000000000 0.75000000000000 190.230 > 97 118 Os 0.75000000000000 0.00000000000000 0.75000000000000 190.230 > 97 119 Os 0.25000000000000 0.50000000000000 0.75000000000000 190.230 > 97 120 Os 0.75000000000000 0.50000000000000 0.75000000000000 190.230 > 97 121 Os 0.25000000000000 0.25000000000000 0.00000000000000 190.230 > 97 122 Os 0.75000000000000 0.25000000000000 0.00000000000000 190.230 > 97 123 Os 0.25000000000000 0.75000000000000 0.00000000000000 190.230 > 97 124 Os 0.75000000000000 0.75000000000000 0.00000000000000 190.230 > 97 125 Os 0.25000000000000 0.25000000000000 0.50000000000000 190.230 > 97 126 Os 0.75000000000000 0.25000000000000 0.50000000000000 190.230 > 97 127 Os 0.25000000000000 0.75000000000000 0.50000000000000 190.230 > 97 128 Os 0.75000000000000 0.75000000000000 0.50000000000000 190.230 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 153.9378908 0.0000000 0.0000000 0.0000000 153.9378908 0.0000000 0.0000000 0.0000000 153.9378908-------------------------- Born effective charges -------------------------- 1 Al 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 2 Al 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 0.0000000 0.0000000 0.0000000 3.3620712 3 Co -3.1817356 0.0000000 0.0000000 0.0000000 -3.1817356 0.0000000 0.0000000 0.0000000 -3.1817356 4 Os -3.5424067 0.0000000 0.0000000 0.0000000 -3.5424067 0.0000000 0.0000000 0.0000000 -3.5424067----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000005 (zyy) 0.00000005 (zyy) 0.00000005 (zyy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 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: 1.13, Number of G-points: 307, Lambda: 1.46Running 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: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 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 5.631 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.765 ( 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: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.492 ( -14.831 14.831 14.831) 25.688 0.492 ( -14.831 14.831 14.831) 25.688 1.157 ( -33.314 33.314 33.314) 57.702 5.584 ( 3.077 -3.077 -3.077) 5.330 5.603 ( 1.585 -1.585 -1.585) 2.745 5.603 ( 1.585 -1.585 -1.585) 2.745 9.843 ( 1.036 -1.036 -1.036) 1.795 9.843 ( 1.036 -1.036 -1.036) 1.795 10.135 ( 1.749 -1.749 -1.749) 3.029 10.765 ( 0.022 -0.022 -0.022) 0.037 10.765 ( 0.022 -0.022 -0.022) 0.037 10.772 ( -0.378 0.378 0.378) 0.654======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( -16.274 16.274 16.274) 28.187 1.025 ( -16.274 16.274 16.274) 28.187 2.261 ( -30.832 30.832 30.832) 53.403 5.452 ( 4.148 -4.148 -4.148) 7.184 5.529 ( 2.620 -2.620 -2.620) 4.539 5.529 ( 2.620 -2.620 -2.620) 4.539 9.805 ( 0.885 -0.885 -0.885) 1.534 9.805 ( 0.885 -0.885 -0.885) 1.534 10.062 ( 2.240 -2.240 -2.240) 3.880 10.759 ( 0.378 -0.378 -0.378) 0.655 10.759 ( 0.378 -0.378 -0.378) 0.655 10.786 ( -0.346 0.346 0.346) 0.599======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( -16.994 16.994 16.994) 29.434 1.598 ( -16.994 16.994 16.994) 29.434 3.234 ( -25.383 25.383 25.383) 43.964 5.345 ( 1.292 -1.292 -1.292) 2.237 5.434 ( 2.721 -2.721 -2.721) 4.713 5.434 ( 2.721 -2.721 -2.721) 4.713 9.799 ( -0.668 0.668 0.668) 1.157 9.799 ( -0.668 0.668 0.668) 1.157 10.001 ( 1.107 -1.107 -1.107) 1.918 10.735 ( 1.108 -1.108 -1.108) 1.920 10.735 ( 1.108 -1.108 -1.108) 1.920 10.790 ( 0.180 -0.180 -0.180) 0.312======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.166 ( -15.787 15.787 15.787) 27.343 2.166 ( -15.787 15.787 15.787) 27.343 3.956 ( -16.324 16.324 16.324) 28.274 5.354 ( 1.837 -1.837 -1.837) 3.181 5.354 ( 1.837 -1.837 -1.837) 3.181 5.417 ( -5.983 5.983 5.983) 10.363 9.857 ( -2.725 2.725 2.725) 4.720 9.857 ( -2.725 2.725 2.725) 4.720 9.996 ( -0.901 0.901 0.901) 1.561 10.683 ( 1.929 -1.929 -1.929) 3.340 10.683 ( 1.929 -1.929 -1.929) 3.340 10.770 ( 1.040 -1.040 -1.040) 1.802======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.655 ( -12.424 12.424 12.424) 21.519 2.655 ( -12.424 12.424 12.424) 21.519 4.373 ( -8.990 8.990 8.990) 15.571 5.315 ( 0.405 -0.405 -0.405) 0.701 5.315 ( 0.405 -0.405 -0.405) 0.701 5.728 ( -10.938 10.938 10.938) 18.944 9.977 ( -4.061 4.061 4.061) 7.034 9.977 ( -4.061 4.061 4.061) 7.034 10.057 ( -2.478 2.478 2.478) 4.293 10.606 ( 2.500 -2.500 -2.500) 4.330 10.606 ( 2.500 -2.500 -2.500) 4.330 10.718 ( 1.938 -1.938 -1.938) 3.356======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.001 ( -7.643 7.643 7.643) 13.238 3.001 ( -7.643 7.643 7.643) 13.238 4.622 ( -5.830 5.830 5.830) 10.098 5.321 ( -0.628 0.628 0.628) 1.088 5.321 ( -0.628 0.628 0.628) 1.088 6.082 ( -8.845 8.845 8.845) 15.320 10.120 ( -4.104 4.104 4.104) 7.108 10.120 ( -4.104 4.104 4.104) 7.108 10.152 ( -2.823 2.823 2.823) 4.889 10.516 ( 2.692 -2.692 -2.692) 4.662 10.516 ( 2.692 -2.692 -2.692) 4.662 10.642 ( 2.390 -2.390 -2.390) 4.139======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.174 ( -2.522 2.522 2.522) 4.368 3.174 ( -2.522 2.522 2.522) 4.368 4.766 ( -2.265 2.265 2.265) 3.922 5.343 ( -0.447 0.447 0.447) 0.775 5.343 ( -0.447 0.447 0.447) 0.775 6.294 ( -3.252 3.252 3.252) 5.633 10.232 ( -1.493 1.493 1.493) 2.586 10.241 ( -2.565 2.565 2.565) 4.444 10.241 ( -2.565 2.565 2.565) 4.444 10.429 ( 2.015 -2.015 -2.015) 3.490 10.429 ( 2.015 -2.015 -2.015) 3.490 10.571 ( 1.381 -1.381 -1.381) 2.391======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 0.000 0.000 34.540) 34.540 0.797 ( 0.000 0.000 34.540) 34.540 1.078 ( 0.000 0.000 47.647) 47.647 5.562 ( -0.000 -0.000 -6.339) 6.339 5.594 ( -0.000 -0.000 -3.256) 3.256 5.594 ( -0.000 -0.000 -3.256) 3.256 9.840 ( -0.000 -0.000 -1.930) 1.930 9.840 ( -0.000 -0.000 -1.930) 1.930 10.114 ( -0.000 -0.000 -4.172) 4.172 10.701 ( -0.000 -0.000 -5.595) 5.595 10.802 ( 0.000 0.000 3.105) 3.105 10.802 ( 0.000 0.000 3.105) 3.105======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( 4.089 -4.089 33.968) 34.457 1.231 ( -3.932 3.932 33.106) 33.570 2.023 ( -25.176 25.176 40.345) 53.809 5.451 ( 2.220 -2.220 -7.688) 8.305 5.530 ( 1.457 -1.457 -4.937) 5.350 5.539 ( 0.843 -0.843 -4.099) 4.269 9.805 ( 0.643 -0.643 -2.480) 2.641 9.805 ( 0.498 -0.498 -2.143) 2.256 10.057 ( 0.598 -0.598 -4.148) 4.234 10.639 ( -1.468 1.468 -8.287) 8.543 10.832 ( 1.031 -1.031 4.036) 4.291 10.837 ( 0.635 -0.635 3.997) 4.097======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.418 ( -7.662 7.662 27.176) 29.257 1.722 ( -6.870 6.870 30.636) 32.140 3.012 ( -23.345 23.345 33.381) 46.949 5.322 ( 1.150 -1.150 -5.970) 6.188 5.424 ( 1.967 -1.967 -6.129) 6.730 5.473 ( 1.235 -1.235 -2.816) 3.314 9.769 ( -0.226 0.226 -2.190) 2.213 9.789 ( -0.944 0.944 -0.980) 1.656 10.008 ( 0.523 -0.523 -1.331) 1.522 10.575 ( -2.404 2.404 -10.870) 11.389 10.842 ( 2.340 -2.340 4.232) 5.372 10.859 ( 1.586 -1.586 4.078) 4.654======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( -12.652 12.652 21.537) 27.999 2.226 ( -8.311 8.311 26.345) 28.848 3.797 ( -16.535 16.535 22.327) 32.331 5.315 ( 0.574 -0.574 -5.380) 5.441 5.315 ( -3.459 3.459 -0.283) 4.900 5.432 ( 0.643 -0.643 0.485) 1.031 9.777 ( -2.397 2.397 -1.557) 3.730 9.827 ( -2.887 2.887 -0.442) 4.106 10.024 ( -0.530 0.530 4.639) 4.700 10.498 ( -2.807 2.807 -13.060) 13.650 10.820 ( 3.704 -3.704 3.950) 6.561 10.854 ( 2.697 -2.697 3.573) 5.227======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.451 ( -12.553 12.553 16.421) 24.183 2.677 ( -7.635 7.635 19.648) 22.419 4.267 ( -9.460 9.460 10.311) 16.892 5.250 ( -0.710 0.710 -4.079) 4.200 5.387 ( 0.831 -0.831 2.957) 3.182 5.594 ( -10.432 10.432 8.662) 17.108 9.843 ( -4.738 4.738 -1.417) 6.848 9.903 ( -4.490 4.490 -1.066) 6.439 10.134 ( -1.109 1.109 10.178) 10.298 10.408 ( -3.021 3.021 -13.734) 14.383 10.765 ( 4.794 -4.794 3.602) 7.678 10.816 ( 3.784 -3.784 2.879) 6.077======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.863 ( -9.295 9.295 11.443) 17.429 3.003 ( -5.238 5.238 11.164) 13.398 4.530 ( -7.011 7.011 4.577) 10.921 5.258 ( -2.208 2.208 -0.519) 3.166 5.402 ( 1.606 -1.606 4.617) 5.146 5.954 ( -10.690 10.690 8.241) 17.219 9.950 ( -6.227 6.227 -2.114) 9.057 10.005 ( -5.455 5.455 -1.291) 7.821 10.228 ( -1.489 1.489 -4.719) 5.168 10.378 ( -1.941 1.941 3.320) 4.308 10.687 ( 5.485 -5.485 3.368) 8.457 10.750 ( 4.619 -4.619 2.419) 6.966======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.127 ( -4.513 4.513 7.013) 9.482 3.166 ( -2.130 2.130 2.821) 4.127 4.698 ( -4.716 4.716 0.676) 6.704 5.322 ( -1.879 1.879 2.639) 3.745 5.410 ( 2.312 -2.312 4.041) 5.198 6.218 ( -6.290 6.290 2.771) 9.317 10.069 ( -6.673 6.673 -3.126) 9.941 10.111 ( -4.972 4.972 -4.137) 8.157 10.153 ( -3.206 3.206 -11.526) 12.386 10.499 ( 1.124 -1.124 11.563) 11.672 10.593 ( 5.949 -5.949 3.013) 8.936 10.673 ( 4.481 -4.481 3.615) 7.295======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.168 ( 1.353 -1.353 -4.097) 4.522 3.229 ( 0.803 -0.803 3.551) 3.728 4.743 ( -0.767 0.767 -4.103) 4.244 5.381 ( 3.093 -3.093 1.698) 4.691 5.384 ( 0.130 -0.130 4.023) 4.027 6.289 ( -0.255 0.255 -3.701) 3.719 10.032 ( -2.851 2.851 -15.163) 15.690 10.180 ( -6.235 6.235 -3.486) 9.482 10.228 ( -3.904 3.904 -0.138) 5.522 10.483 ( 6.187 -6.187 1.990) 8.973 10.516 ( 3.715 -3.715 2.507) 5.822 10.688 ( 2.230 -2.230 11.634) 12.054======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.010 ( 5.498 -5.498 -9.869) 12.564 3.170 ( 6.679 -6.679 0.967) 9.495 4.645 ( 2.954 -2.954 -7.900) 8.936 5.316 ( 2.749 -2.749 -0.578) 3.930 5.405 ( 2.015 -2.015 4.192) 5.069 6.148 ( 5.857 -5.857 -9.161) 12.351 9.927 ( -2.571 2.571 -14.072) 14.534 10.251 ( -0.209 0.209 -0.935) 0.980 10.261 ( 2.644 -2.644 1.473) 4.018 10.378 ( 1.063 -1.063 -1.701) 2.270 10.486 ( -1.603 1.603 -0.959) 2.462 10.775 ( 2.291 -2.291 11.813) 12.249======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.691 ( 10.095 -10.095 -14.685) 20.481 2.945 ( 12.996 -12.996 -0.860) 18.399 4.446 ( 5.895 -5.895 -9.029) 12.289 5.263 ( 0.587 -0.587 -1.392) 1.621 5.399 ( 2.289 -2.289 3.951) 5.107 5.837 ( 9.935 -9.935 -11.971) 18.459 9.833 ( -2.104 2.104 -11.516) 11.894 10.137 ( 7.348 -7.348 0.247) 10.395 10.166 ( 5.680 -5.680 0.877) 8.080 10.431 ( -6.012 6.012 -3.568) 9.220 10.551 ( -4.284 4.284 -1.296) 6.196 10.847 ( 2.424 -2.424 10.166) 10.728======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.224 ( 14.129 -14.129 -17.930) 26.847 2.570 ( 18.477 -18.477 -1.061) 26.152 4.142 ( 12.462 -12.462 -10.436) 20.482 5.263 ( -1.881 1.881 -1.980) 3.315 5.402 ( 0.968 -0.968 3.423) 3.687 5.493 ( 7.523 -7.523 -8.609) 13.687 9.766 ( -1.835 1.835 -7.712) 8.137 9.973 ( 6.392 -6.392 -0.450) 9.051 10.056 ( 4.094 -4.094 0.383) 5.802 10.530 ( -5.613 5.613 -2.835) 8.429 10.630 ( -3.767 3.767 -1.298) 5.483 10.894 ( 2.655 -2.655 8.043) 8.876======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.659 ( 16.490 -16.490 -18.560) 29.805 2.102 ( 22.042 -22.042 1.296) 31.200 3.580 ( 24.344 -24.344 -14.704) 37.437 5.268 ( -2.678 2.678 -4.093) 5.576 5.396 ( -1.632 1.632 1.250) 2.625 5.436 ( -0.920 0.920 2.546) 2.859 9.745 ( -1.955 1.955 -3.539) 4.491 9.852 ( 3.602 -3.602 -0.332) 5.105 10.003 ( 0.863 -0.863 0.595) 1.357 10.617 ( -4.389 4.389 -2.127) 6.561 10.689 ( -2.703 2.703 -1.344) 4.052 10.908 ( 2.975 -2.975 5.585) 6.992======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.080 ( 16.854 -16.854 -14.718) 28.013 1.614 ( 23.558 -23.558 4.699) 33.646 2.735 ( 33.479 -33.479 -14.890) 49.632 5.350 ( -6.042 6.042 -0.234) 8.548 5.481 ( -3.334 3.334 1.622) 4.987 5.497 ( -2.296 2.296 1.378) 3.527 9.771 ( -2.198 2.198 -0.506) 3.150 9.804 ( 0.543 -0.543 0.081) 0.772 10.025 ( -1.870 1.870 0.647) 2.722 10.681 ( -2.976 2.976 -1.266) 4.394 10.724 ( -1.655 1.655 -1.006) 2.548 10.886 ( 3.112 -3.112 2.851) 5.244======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.605 ( 15.575 -15.575 0.000) 22.026 1.117 ( 23.795 -23.795 0.000) 33.651 1.796 ( 38.425 -38.425 0.000) 54.341 5.494 ( -5.824 5.824 -0.000) 8.236 5.562 ( -2.532 2.532 -0.000) 3.580 5.563 ( -2.777 2.777 -0.000) 3.927 9.817 ( -1.228 1.228 -0.000) 1.737 9.819 ( -1.837 1.837 -0.000) 2.597 10.087 ( -2.808 2.808 -0.000) 3.972 10.727 ( -1.756 1.756 -0.000) 2.483 10.746 ( -0.892 0.892 -0.000) 1.261 10.834 ( 2.710 -2.710 0.000) 3.832======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.566 ( 0.000 0.000 32.514) 32.514 1.566 ( 0.000 0.000 32.514) 32.514 2.177 ( 0.000 0.000 48.419) 48.419 5.389 ( -0.000 -0.000 -7.621) 7.621 5.478 ( -0.000 -0.000 -6.987) 6.987 5.478 ( -0.000 -0.000 -6.987) 6.987 9.776 ( -0.000 -0.000 -3.677) 3.677 9.776 ( -0.000 -0.000 -3.677) 3.677 10.016 ( -0.000 -0.000 -3.255) 3.255 10.513 ( -0.000 -0.000 -10.657) 10.657 10.895 ( 0.000 0.000 4.758) 4.758 10.895 ( 0.000 0.000 4.758) 4.758======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.809 ( 6.537 -6.537 33.690) 34.936 1.961 ( -2.989 2.989 30.127) 30.422 2.960 ( -16.912 16.912 41.013) 47.478 5.283 ( 1.700 -1.700 -5.987) 6.452 5.376 ( 0.994 -0.994 -8.456) 8.572 5.416 ( -1.541 1.541 -6.407) 6.768 9.730 ( -0.147 0.147 -3.996) 4.001 9.739 ( -0.903 0.903 -3.747) 3.959 10.000 ( -0.389 0.389 0.452) 0.711 10.395 ( -1.337 1.337 -12.869) 13.007 10.936 ( 1.307 -1.307 4.706) 5.056 10.939 ( 0.974 -0.974 4.690) 4.888======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.107 ( -0.257 0.257 30.765) 30.767 2.374 ( -4.964 4.964 25.574) 26.520 3.729 ( -13.974 13.974 28.094) 34.348 5.239 ( -2.571 2.571 -0.167) 3.639 5.256 ( 0.697 -0.697 -8.135) 8.195 5.403 ( -1.861 1.861 -2.765) 3.817 9.704 ( -1.520 1.520 -3.605) 4.197 9.738 ( -2.649 2.649 -3.580) 5.181 10.062 ( -1.610 1.610 6.823) 7.193 10.279 ( -2.301 2.301 -14.648) 15.005 10.940 ( 2.738 -2.738 4.096) 5.637 10.954 ( 2.137 -2.137 4.052) 5.055======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.494 ( -4.816 4.816 25.327) 26.227 2.747 ( -5.313 5.313 18.109) 19.606 4.195 ( -7.520 7.520 11.967) 16.010 5.181 ( -1.003 1.003 -4.858) 5.061 5.420 ( -2.752 2.752 7.263) 8.240 5.450 ( -8.143 8.143 3.149) 11.939 9.722 ( -3.550 3.550 -3.250) 5.980 9.778 ( -4.270 4.270 -3.243) 6.854 10.140 ( -2.045 2.045 -12.259) 12.596 10.250 ( -3.363 3.363 9.113) 10.280 10.905 ( 3.964 -3.964 3.378) 6.544 10.934 ( 3.275 -3.275 3.268) 5.669======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.872 ( -5.283 5.283 19.600) 20.976 3.011 ( -4.170 4.170 8.743) 10.546 4.424 ( -6.070 6.070 3.846) 9.407 5.202 ( -2.910 2.910 0.723) 4.178 5.480 ( 0.140 -0.140 4.646) 4.651 5.798 ( -10.866 10.866 8.938) 17.777 9.787 ( -5.315 5.315 -3.498) 8.291 9.857 ( -5.506 5.506 -2.768) 8.264 10.021 ( -2.709 2.709 -16.160) 16.607 10.469 ( -2.252 2.252 15.043) 15.376 10.840 ( 4.788 -4.788 2.876) 7.357 10.882 ( 4.189 -4.189 2.835) 6.567======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.137 ( -2.318 2.318 0.638) 3.339 3.161 ( -2.746 2.746 14.312) 14.830 4.582 ( -5.528 5.528 -0.007) 7.818 5.312 ( -3.104 3.104 5.276) 6.863 5.515 ( 1.886 -1.886 5.051) 5.712 6.086 ( -7.658 7.658 3.226) 11.300 9.878 ( -6.375 6.375 -4.151) 9.926 9.891 ( -3.229 3.229 -15.520) 16.177 9.974 ( -6.023 6.023 -2.631) 8.914 10.656 ( 0.712 -0.712 11.934) 11.977 10.755 ( 5.377 -5.377 2.555) 8.022 10.823 ( 3.986 -3.986 5.181) 7.656======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.138 ( 0.230 -0.230 -4.605) 4.616 3.318 ( 0.986 -0.986 9.694) 9.794 4.653 ( -2.556 2.556 -4.495) 5.768 5.435 ( -1.156 1.156 6.674) 6.871 5.500 ( 4.009 -4.009 3.877) 6.869 6.207 ( -2.932 2.932 -3.543) 5.454 9.787 ( -3.306 3.306 -15.140) 15.845 9.981 ( -6.902 6.902 -4.476) 10.739 10.100 ( -6.284 6.284 -0.916) 8.933 10.651 ( 6.131 -6.131 2.079) 8.916 10.651 ( 5.151 -5.151 2.450) 7.686 10.873 ( 1.896 -1.896 12.022) 12.317======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.019 ( 3.992 -3.992 -7.935) 9.739 3.338 ( 5.124 -5.124 5.966) 9.386 4.591 ( 1.050 -1.050 -8.762) 8.887 5.425 ( 5.397 -5.397 2.385) 7.996 5.504 ( 1.461 -1.461 5.818) 6.174 6.140 ( 2.495 -2.495 -8.807) 9.488 9.701 ( -3.380 3.380 -13.070) 13.917 10.092 ( -7.092 7.092 -3.948) 10.779 10.231 ( -5.258 5.258 0.297) 7.441 10.518 ( 7.179 -7.179 1.138) 10.216 10.540 ( 5.624 -5.624 0.446) 7.966 10.955 ( 2.287 -2.287 10.404) 10.895======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.770 ( 8.878 -8.878 -10.091) 16.108 3.217 ( 10.010 -10.010 2.957) 14.462 4.434 ( 2.843 -2.843 -9.759) 10.554 5.328 ( 4.715 -4.715 1.859) 6.922 5.507 ( 2.983 -2.983 4.230) 5.974 5.903 ( 7.589 -7.589 -11.534) 15.754 9.645 ( -3.290 3.290 -10.108) 11.128 10.210 ( -5.710 5.710 -2.206) 8.370 10.301 ( 2.705 -2.705 2.002) 4.318 10.354 ( 6.859 -6.859 -0.617) 9.720 10.451 ( -1.019 1.019 -1.864) 2.356 11.007 ( 2.376 -2.376 8.017) 8.693======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.388 ( 13.986 -13.986 -10.563) 22.422 2.952 ( 14.917 -14.917 1.058) 21.123 4.248 ( 5.472 -5.472 -7.348) 10.672 5.268 ( 2.580 -2.580 2.054) 4.187 5.479 ( 2.671 -2.671 2.675) 4.629 5.569 ( 9.022 -9.022 -10.818) 16.728 9.624 ( -3.221 3.221 -6.460) 7.904 10.138 ( 8.127 -8.127 -0.010) 11.493 10.184 ( 6.507 -6.507 0.602) 9.222 10.361 ( -6.515 6.515 -2.355) 9.510 10.522 ( -4.559 4.559 -1.030) 6.529 11.030 ( 2.407 -2.407 5.525) 6.490======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( 17.981 -17.981 -7.926) 26.636 2.579 ( 18.402 -18.402 0.891) 26.040 3.949 ( 16.105 -16.105 -5.108) 23.341 5.214 ( 2.515 -2.515 -1.819) 3.995 5.371 ( -0.013 0.013 -2.149) 2.149 5.458 ( 1.000 -1.000 1.297) 1.919 9.645 ( -3.243 3.243 -2.729) 5.337 9.963 ( 6.529 -6.529 -0.268) 9.237 10.063 ( 4.043 -4.043 0.171) 5.720 10.484 ( -5.684 5.684 -1.089) 8.112 10.607 ( -3.591 3.591 -0.567) 5.110 11.020 ( 2.639 -2.639 2.852) 4.698======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 19.466 -19.466 0.000) 27.529 2.140 ( 20.634 -20.634 0.000) 29.181 3.389 ( 28.878 -28.878 0.000) 40.839 5.219 ( -4.071 4.071 -0.000) 5.757 5.414 ( -3.107 3.107 -0.000) 4.394 5.465 ( -0.979 0.979 -0.000) 1.385 9.704 ( -3.074 3.074 -0.000) 4.348 9.847 ( 3.417 -3.417 0.000) 4.832 10.011 ( 0.611 -0.611 0.000) 0.865 10.592 ( -4.293 4.293 -0.000) 6.071 10.672 ( -2.489 2.489 -0.000) 3.519 10.973 ( 2.987 -2.987 0.000) 4.225======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.258 ( 0.000 0.000 27.351) 27.351 2.258 ( 0.000 0.000 27.351) 27.351 3.261 ( 0.000 0.000 45.463) 45.463 5.276 ( -0.000 -0.000 -0.923) 0.923 5.278 ( -0.000 -0.000 -10.174) 10.174 5.278 ( -0.000 -0.000 -10.174) 10.174 9.675 ( -0.000 -0.000 -5.084) 5.084 9.675 ( -0.000 -0.000 -5.084) 5.084 10.020 ( 0.000 0.000 4.691) 4.691 10.223 ( -0.000 -0.000 -14.515) 14.515 11.004 ( 0.000 0.000 4.478) 4.478 11.004 ( 0.000 0.000 4.478) 4.478======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.498 ( 3.224 -3.224 25.415) 25.820 2.569 ( -2.128 2.128 21.964) 22.169 3.841 ( -6.662 6.662 34.425) 35.691 5.161 ( -0.080 0.080 -9.579) 9.580 5.173 ( -1.677 1.677 -5.472) 5.964 5.332 ( -2.404 2.404 3.175) 4.652 9.624 ( -0.934 0.934 -5.249) 5.412 9.634 ( -1.767 1.767 -5.291) 5.852 10.063 ( -1.083 1.083 -15.641) 15.716 10.125 ( -1.584 1.584 10.711) 10.942 11.034 ( 1.513 -1.513 3.708) 4.281 11.038 ( 1.188 -1.188 3.720) 4.082======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.737 ( -0.365 0.365 22.728) 22.733 2.835 ( -3.082 3.082 13.287) 13.984 4.228 ( -2.280 2.280 15.091) 15.432 5.091 ( -1.745 1.745 -5.063) 5.632 5.277 ( -8.627 8.627 0.654) 12.218 5.468 ( -2.425 2.425 12.242) 12.713 9.605 ( -2.583 2.583 -4.988) 6.183 9.638 ( -3.732 3.732 -4.911) 7.209 9.913 ( -1.887 1.887 -16.548) 16.762 10.335 ( -2.921 2.921 16.344) 16.857 11.020 ( 2.921 -2.921 2.800) 4.991 11.035 ( 2.362 -2.362 2.856) 4.395======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.001 ( -3.137 3.137 3.383) 5.580 3.025 ( -3.162 3.162 19.811) 20.310 4.370 ( -2.007 2.007 4.860) 5.628 5.139 ( -3.928 3.928 2.002) 5.905 5.463 ( -5.700 5.700 1.508) 8.201 5.733 ( -5.431 5.431 15.310) 17.129 9.628 ( -4.334 4.334 -4.919) 7.859 9.690 ( -5.276 5.276 -4.759) 8.849 9.775 ( -2.595 2.595 -15.868) 16.287 10.601 ( -2.442 2.442 17.967) 18.296 10.969 ( 3.929 -3.929 2.132) 5.951 10.999 ( 3.268 -3.268 2.456) 5.234======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.066 ( -2.848 2.848 -3.308) 5.212 3.308 ( -2.122 2.122 17.760) 18.011 4.466 ( -3.791 3.791 0.350) 5.372 5.296 ( -4.565 4.565 7.030) 9.545 5.577 ( -1.847 1.847 3.481) 4.352 5.989 ( -4.717 4.717 7.570) 10.090 9.641 ( -2.933 2.933 -15.488) 16.034 9.686 ( -5.700 5.700 -5.103) 9.541 9.798 ( -6.568 6.568 -3.079) 9.786 10.809 ( 1.013 -1.013 11.699) 11.787 10.894 ( 4.557 -4.557 1.801) 6.691 10.965 ( 2.602 -2.602 6.417) 7.397======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.064 ( -1.638 1.638 -5.869) 6.310 3.502 ( 1.921 -1.921 15.266) 15.506 4.532 ( -3.334 3.334 -4.349) 6.415 5.475 ( -2.929 2.929 8.070) 9.070 5.624 ( 1.750 -1.750 4.290) 4.953 6.106 ( -2.305 2.305 -1.189) 3.470 9.544 ( -3.313 3.313 -13.715) 14.493 9.770 ( -6.670 6.670 -5.008) 10.680 9.930 ( -7.189 7.189 -1.650) 10.299 10.794 ( 4.837 -4.837 2.269) 7.207 10.802 ( 5.202 -5.202 1.582) 7.525 11.048 ( 1.618 -1.618 11.793) 12.013======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.001 ( 1.302 -1.302 -6.359) 6.620 3.564 ( 6.043 -6.043 11.579) 14.391 4.500 ( -0.391 0.391 -8.649) 8.666 5.594 ( 0.007 -0.007 6.456) 6.456 5.594 ( 5.227 -5.227 4.562) 8.687 6.074 ( 0.527 -0.527 -7.560) 7.596 9.483 ( -3.622 3.622 -10.907) 12.050 9.878 ( -7.403 7.403 -4.158) 11.264 10.083 ( -7.160 7.160 -0.534) 10.140 10.688 ( 6.146 -6.146 1.114) 8.763 10.688 ( 6.145 -6.145 1.114) 8.762 11.118 ( 2.498 -2.498 8.752) 9.439======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.850 ( 5.861 -5.861 -5.968) 10.214 3.491 ( 9.569 -9.569 6.818) 15.153 4.374 ( 1.621 -1.621 -9.175) 9.457 5.502 ( 6.898 -6.898 4.444) 10.720 5.621 ( 2.608 -2.608 3.966) 5.416 5.917 ( 4.320 -4.320 -9.862) 11.601 9.462 ( -3.750 3.750 -7.463) 9.156 10.013 ( -7.818 7.818 -2.664) 11.373 10.238 ( -6.438 6.438 0.281) 9.109 10.536 ( 7.828 -7.828 0.466) 11.080 10.546 ( 7.024 -7.024 0.167) 9.935 11.140 ( 2.602 -2.602 5.596) 6.697======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.596 ( 11.128 -11.128 -4.267) 16.306 3.284 ( 12.828 -12.828 2.131) 18.267 4.251 ( 1.859 -1.859 -4.948) 5.603 5.405 ( 5.493 -5.493 4.278) 8.868 5.578 ( 3.630 -3.630 1.701) 5.408 5.662 ( 8.578 -8.578 -8.324) 14.712 9.484 ( -3.754 3.754 -3.670) 6.454 10.170 ( -7.597 7.597 -1.005) 10.791 10.345 ( 8.860 -8.860 -0.198) 12.531 10.349 ( 4.067 -4.067 2.093) 6.120 10.405 ( -1.888 1.888 -2.041) 3.361 11.131 ( 2.382 -2.382 2.772) 4.362======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.260 ( 15.726 -15.726 0.000) 22.240 2.969 ( 15.526 -15.526 0.000) 21.957 4.156 ( 5.186 -5.186 0.000) 7.334 5.359 ( 1.595 -1.595 0.000) 2.256 5.373 ( 10.278 -10.278 0.000) 14.535 5.510 ( 2.862 -2.862 0.000) 4.048 9.548 ( -3.667 3.667 -0.000) 5.186 10.138 ( 8.640 -8.640 0.000) 12.218 10.191 ( 6.916 -6.916 0.000) 9.781 10.333 ( -6.933 6.933 -0.000) 9.804 10.509 ( -4.720 4.720 -0.000) 6.675 11.093 ( 2.359 -2.359 0.000) 3.336======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( 0.000 0.000 14.977) 14.977 2.760 ( 0.000 0.000 14.977) 14.977 4.184 ( 0.000 0.000 33.768) 33.768 5.051 ( -0.000 -0.000 -8.313) 8.313 5.051 ( -0.000 -0.000 -8.313) 8.313 5.403 ( 0.000 0.000 12.849) 12.849 9.548 ( -0.000 -0.000 -5.966) 5.966 9.548 ( -0.000 -0.000 -5.966) 5.966 9.866 ( -0.000 -0.000 -16.337) 16.337 10.260 ( 0.000 0.000 16.393) 16.393 11.090 ( 0.000 0.000 2.891) 2.891 11.090 ( 0.000 0.000 2.891) 2.891======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.891 ( -1.352 1.352 4.635) 5.015 2.897 ( -1.828 1.828 7.875) 8.289 4.455 ( 4.414 -4.414 19.124) 20.117 5.001 ( -1.736 1.736 -2.812) 3.733 5.085 ( -7.813 7.813 -0.025) 11.049 5.605 ( -1.276 1.276 19.245) 19.330 9.495 ( -1.459 1.459 -5.937) 6.285 9.505 ( -2.315 2.315 -5.869) 6.720 9.691 ( -0.995 0.995 -16.276) 16.336 10.495 ( -1.554 1.554 20.881) 20.996 11.099 ( 1.572 -1.572 1.967) 2.968 11.104 ( 1.208 -1.208 2.002) 2.631======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.930 ( -2.580 2.580 -4.940) 6.141 3.067 ( -7.155 7.155 5.145) 11.352 4.493 ( 5.217 -5.217 10.808) 13.086 5.078 ( -4.200 4.200 4.183) 7.264 5.310 ( -8.438 8.438 2.701) 12.235 5.868 ( -1.271 1.271 19.680) 19.762 9.481 ( -3.130 3.130 -5.679) 7.200 9.513 ( -3.526 3.526 -8.510) 9.863 9.551 ( -2.875 2.875 -12.041) 12.709 10.779 ( -1.437 1.437 21.135) 21.232 11.066 ( 2.851 -2.851 1.271) 4.228 11.084 ( 2.111 -2.111 1.720) 3.445======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.920 ( -3.982 3.982 -8.841) 10.482 3.342 ( -10.073 10.073 7.308) 16.011 4.494 ( 3.861 -3.861 7.122) 8.974 5.266 ( -5.473 5.473 8.021) 11.147 5.500 ( -6.185 6.185 1.349) 8.851 6.072 ( 0.573 -0.573 13.524) 13.548 9.412 ( -2.357 2.357 -13.799) 14.196 9.507 ( -4.635 4.635 -5.408) 8.498 9.608 ( -6.524 6.524 -3.739) 9.956 10.967 ( 2.539 -2.539 8.009) 8.777 11.003 ( 3.661 -3.661 0.947) 5.264 11.096 ( 0.678 -0.678 10.972) 11.014======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.920 ( -4.270 4.270 -7.856) 9.909 3.650 ( -6.319 6.319 11.522) 14.582 4.467 ( 2.442 -2.442 0.240) 3.462 5.480 ( -4.686 4.686 7.993) 10.383 5.628 ( -3.989 3.989 0.887) 5.710 6.137 ( 3.176 -3.176 5.212) 6.880 9.329 ( -2.962 2.962 -11.247) 12.001 9.569 ( -5.894 5.894 -4.813) 9.625 9.738 ( -7.630 7.630 -2.136) 11.000 10.920 ( 4.276 -4.276 1.429) 6.213 10.923 ( 4.218 -4.218 0.861) 6.027 11.221 ( 1.784 -1.784 11.854) 12.120======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.924 ( -2.309 2.309 -5.307) 6.231 3.844 ( 3.043 -3.043 14.400) 15.029 4.386 ( 0.317 -0.317 -8.350) 8.362 5.640 ( -2.185 2.185 5.651) 6.440 5.705 ( -0.950 0.950 2.696) 3.012 6.056 ( 4.843 -4.843 -2.551) 7.308 9.293 ( -3.485 3.485 -7.832) 9.254 9.668 ( -6.988 6.988 -3.530) 10.495 9.901 ( -7.976 7.976 -0.875) 11.314 10.825 ( 5.070 -5.070 0.771) 7.211 10.828 ( 5.026 -5.026 0.721) 7.144 11.272 ( 3.038 -3.038 7.088) 8.288======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.888 ( 1.666 -1.666 -2.823) 3.677 3.817 ( 10.925 -10.925 8.988) 17.874 4.290 ( -0.834 0.834 -8.050) 8.135 5.702 ( 0.860 -0.860 2.604) 2.874 5.718 ( 5.106 -5.106 6.466) 9.693 5.888 ( 3.405 -3.405 -8.190) 9.500 9.309 ( -3.799 3.799 -3.964) 6.677 9.807 ( -7.827 7.827 -1.722) 11.202 10.075 ( -7.675 7.675 -0.163) 10.855 10.704 ( 6.208 -6.208 0.355) 8.787 10.705 ( 6.422 -6.422 0.364) 9.089 11.256 ( 3.192 -3.192 3.108) 5.480======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.778 ( 6.575 -6.575 0.000) 9.298 3.589 ( 12.467 -12.467 0.000) 17.631 4.248 ( 0.669 -0.669 0.000) 0.946 5.592 ( 8.162 -8.162 0.000) 11.542 5.669 ( 3.066 -3.066 0.000) 4.336 5.760 ( 4.214 -4.214 0.000) 5.960 9.375 ( -3.885 3.885 -0.000) 5.494 9.981 ( -8.129 8.129 -0.000) 11.496 10.242 ( -6.908 6.908 -0.000) 9.770 10.541 ( 8.066 -8.066 0.000) 11.407 10.548 ( 7.573 -7.573 0.000) 10.709 11.205 ( 2.748 -2.748 0.000) 3.886======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.866 ( -0.000 -0.000 -6.299) 6.299 2.866 ( -0.000 -0.000 -6.299) 6.299 4.770 ( 0.000 0.000 18.429) 18.429 4.973 ( 0.000 0.000 2.283) 2.283 4.973 ( 0.000 0.000 2.283) 2.283 5.838 ( 0.000 0.000 22.956) 22.956 9.409 ( -0.000 -0.000 -5.999) 5.999 9.409 ( -0.000 -0.000 -5.999) 5.999 9.499 ( -0.000 -0.000 -15.304) 15.304 10.737 ( 0.000 0.000 24.010) 24.010 11.135 ( 0.000 0.000 1.125) 1.125 11.135 ( 0.000 0.000 1.125) 1.125======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.766 ( -2.103 2.103 -13.884) 14.199 2.837 ( -8.002 8.002 -11.477) 16.119 4.800 ( 7.913 -7.913 13.142) 17.260 5.059 ( -2.753 2.753 6.838) 7.868 5.172 ( -7.583 7.583 5.880) 12.230 6.096 ( 0.265 -0.265 21.151) 21.155 9.339 ( -0.734 0.734 -12.973) 13.014 9.361 ( -1.636 1.636 -5.528) 5.993 9.380 ( -2.959 2.959 -5.938) 7.264 11.015 ( 0.040 -0.040 22.267) 22.267 11.126 ( 1.509 -1.509 0.523) 2.197 11.135 ( 0.758 -0.758 1.458) 1.810======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.682 ( -5.163 5.163 -14.149) 15.922 3.012 ( -16.805 16.805 -7.464) 24.910 4.767 ( 8.167 -8.167 12.356) 16.913 5.237 ( -4.921 4.921 8.087) 10.669 5.374 ( -6.078 6.078 2.150) 8.861 6.278 ( 2.361 -2.361 15.022) 15.389 9.225 ( -1.512 1.512 -11.141) 11.345 9.358 ( -3.201 3.201 -4.799) 6.597 9.424 ( -5.582 5.582 -3.873) 8.794 11.080 ( 2.667 -2.667 1.336) 4.001 11.082 ( 2.647 -2.647 0.268) 3.753 11.270 ( 0.414 -0.414 17.111) 17.121======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.690 ( -7.099 7.099 -9.268) 13.663 3.395 ( -19.494 19.494 -0.817) 27.581 4.683 ( 9.918 -9.918 7.992) 16.143 5.445 ( -5.527 5.527 6.474) 10.150 5.512 ( -5.472 5.472 -0.290) 7.744 6.320 ( 5.292 -5.292 7.722) 10.753 9.158 ( -2.287 2.287 -7.943) 8.576 9.398 ( -4.626 4.626 -3.693) 7.513 9.540 ( -7.407 7.407 -2.124) 10.688 11.016 ( 3.361 -3.361 0.258) 4.760 11.019 ( 3.443 -3.443 0.463) 4.891 11.400 ( 2.388 -2.388 10.896) 11.408======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.774 ( -6.164 6.164 -3.828) 9.521 3.818 ( -15.029 15.029 3.365) 21.519 4.485 ( 11.854 -11.854 0.919) 16.789 5.617 ( -4.322 4.322 3.359) 6.975 5.629 ( -5.192 5.192 -0.316) 7.349 6.220 ( 8.004 -8.004 1.908) 11.480 9.150 ( -3.017 3.017 -4.097) 5.916 9.486 ( -5.969 5.969 -2.015) 8.678 9.705 ( -8.252 8.252 -0.746) 11.694 10.935 ( 3.973 -3.973 0.236) 5.623 10.936 ( 4.164 -4.164 0.269) 5.895 11.416 ( 3.637 -3.637 4.589) 6.893======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.859 ( -2.767 2.767 -0.000) 3.914 4.122 ( -8.435 8.435 -0.000) 11.929 4.179 ( 13.583 -13.583 0.000) 19.209 5.708 ( -1.816 1.816 -0.000) 2.569 5.738 ( -4.107 4.107 -0.000) 5.808 6.020 ( 9.649 -9.649 0.000) 13.646 9.202 ( -3.552 3.552 -0.000) 5.024 9.625 ( -7.132 7.132 -0.000) 10.086 9.891 ( -8.263 8.263 -0.000) 11.686 10.834 ( 5.023 -5.023 0.000) 7.104 10.836 ( 4.952 -4.952 0.000) 7.003 11.354 ( 3.750 -3.750 0.000) 5.303======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.546 ( -0.000 -0.000 -18.570) 18.570 2.546 ( -0.000 -0.000 -18.570) 18.570 5.084 ( 0.000 0.000 9.830) 9.830 5.113 ( 0.000 0.000 7.975) 7.975 5.113 ( 0.000 0.000 7.975) 7.975 6.333 ( 0.000 0.000 18.551) 18.551 9.192 ( -0.000 -0.000 -11.023) 11.023 9.284 ( -0.000 -0.000 -4.695) 4.695 9.284 ( -0.000 -0.000 -4.695) 4.695 11.147 ( 0.000 0.000 0.063) 0.063 11.147 ( 0.000 0.000 0.063) 0.063 11.274 ( 0.000 0.000 21.071) 21.071======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( -4.426 4.426 -15.644) 16.850 2.508 ( -14.065 14.065 -14.004) 24.326 5.069 ( 6.177 -6.177 9.644) 13.012 5.232 ( -2.852 2.852 6.685) 7.808 5.284 ( -4.269 4.269 3.105) 6.789 6.492 ( 2.035 -2.035 12.532) 12.858 9.091 ( -0.644 0.644 -7.810) 7.863 9.255 ( -1.588 1.588 -3.481) 4.143 9.277 ( -3.410 3.410 -3.254) 5.817 11.130 ( 1.412 -1.412 -0.076) 1.998 11.131 ( 1.318 -1.318 -0.021) 1.865 11.476 ( 0.850 -0.850 14.936) 14.984======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( -8.395 8.395 -7.417) 13.998 2.848 ( -23.435 23.435 -4.746) 33.480 4.996 ( 8.972 -8.972 6.179) 14.113 5.382 ( -4.856 4.856 3.670) 7.786 5.393 ( -4.498 4.498 -0.168) 6.363 6.517 ( 4.749 -4.749 5.492) 8.675 9.047 ( -1.430 1.430 -4.083) 4.557 9.278 ( -3.093 3.093 -1.929) 4.781 9.362 ( -6.163 6.163 -1.437) 8.833 11.084 ( 2.483 -2.483 -0.017) 3.512 11.088 ( 2.397 -2.397 0.011) 3.390 11.563 ( 2.501 -2.501 7.017) 7.858======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.573 ( -8.845 8.845 -0.000) 12.509 3.376 ( -23.128 23.128 -0.000) 32.708 4.787 ( 12.125 -12.125 0.000) 17.147 5.503 ( -5.300 5.300 -0.000) 7.495 5.524 ( -5.397 5.397 -0.000) 7.633 6.410 ( 7.025 -7.025 0.000) 9.935 9.065 ( -2.277 2.277 -0.000) 3.220 9.354 ( -4.580 4.580 -0.000) 6.477 9.515 ( -7.752 7.752 -0.000) 10.963 11.018 ( 3.232 -3.232 0.000) 4.571 11.023 ( 3.312 -3.312 0.000) 4.685 11.530 ( 3.621 -3.621 0.000) 5.121======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.179 ( -0.000 -0.000 -10.171) 10.171 2.179 ( -0.000 -0.000 -10.171) 10.171 5.232 ( 0.000 0.000 3.235) 3.235 5.259 ( 0.000 0.000 3.761) 3.761 5.259 ( 0.000 0.000 3.761) 3.761 6.631 ( 0.000 0.000 6.855) 6.855 9.017 ( -0.000 -0.000 -4.032) 4.032 9.207 ( -0.000 -0.000 -1.823) 1.823 9.207 ( -0.000 -0.000 -1.823) 1.823 11.145 ( -0.000 -0.000 -0.109) 0.109 11.145 ( -0.000 -0.000 -0.109) 0.109 11.623 ( 0.000 0.000 8.281) 8.281======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.189 ( -5.851 5.851 -0.000) 8.274 2.328 ( -17.055 17.055 -0.000) 24.119 5.194 ( 4.890 -4.890 0.000) 6.916 5.311 ( -2.524 2.524 -0.000) 3.569 5.314 ( -2.812 2.812 -0.000) 3.977 6.639 ( 2.728 -2.728 0.000) 3.859 9.000 ( -0.615 0.615 -0.000) 0.870 9.214 ( -1.535 1.535 -0.000) 2.170 9.239 ( -3.608 3.608 -0.000) 5.103 11.128 ( 1.368 -1.368 0.000) 1.934 11.130 ( 1.248 -1.248 0.000) 1.765 11.653 ( 1.508 -1.508 0.000) 2.132======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.290 ( 0.000 -8.693 35.921) 36.958 1.733 ( 0.000 13.783 28.369) 31.540 2.686 ( 0.000 31.128 38.881) 49.806 5.330 ( -0.000 -4.564 -7.535) 8.809 5.464 ( -0.000 -1.323 -6.008) 6.152 5.479 ( -0.000 -0.188 -4.690) 4.694 9.758 ( -0.000 -1.582 -3.515) 3.855 9.789 ( -0.000 1.430 -1.496) 2.069 10.015 ( -0.000 -0.271 -2.293) 2.309 10.546 ( -0.000 2.647 -10.790) 11.110 10.829 ( -0.000 -5.699 4.642) 7.350 10.916 ( 0.000 1.793 4.229) 4.594======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( -7.284 0.886 31.466) 32.311 2.188 ( 1.648 14.812 25.318) 29.379 3.475 ( -9.133 24.034 30.076) 39.568 5.223 ( -2.170 -2.561 -3.857) 5.113 5.371 ( 1.735 0.195 -5.964) 6.214 5.441 ( -0.016 0.704 -2.620) 2.713 9.704 ( -1.943 -1.915 -3.684) 4.584 9.815 ( 0.013 5.199 -0.393) 5.214 10.017 ( -0.088 1.128 2.666) 2.897 10.450 ( -1.155 3.178 -13.078) 13.508 10.806 ( -0.668 -8.380 4.476) 9.524 10.968 ( 2.892 1.888 3.841) 5.165======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( -11.099 5.798 25.025) 27.983 2.610 ( 0.158 14.004 20.890) 25.150 4.049 ( -8.478 12.147 15.520) 21.454 5.229 ( -1.317 0.443 -1.692) 2.189 5.373 ( -4.006 7.051 2.714) 8.552 5.441 ( -0.583 1.678 0.689) 1.905 9.683 ( -5.510 -1.956 -3.461) 6.795 9.894 ( 0.231 9.464 -0.397) 9.475 10.113 ( -0.640 2.640 9.112) 9.508 10.346 ( -2.138 3.177 -14.479) 14.977 10.754 ( -1.022 -10.699 3.815) 11.405 10.981 ( 5.621 1.828 3.253) 6.747======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.603 ( -11.479 5.644 18.324) 22.347 2.959 ( 0.277 11.671 14.178) 18.366 4.345 ( -8.460 5.174 5.576) 11.376 5.233 ( 0.293 3.455 -0.314) 3.481 5.455 ( 2.462 1.702 3.757) 4.804 5.689 ( -11.799 10.711 9.048) 18.325 9.707 ( -9.407 -2.113 -3.334) 10.202 10.011 ( 0.839 12.956 -0.703) 13.002 10.196 ( -1.147 2.650 -10.540) 10.928 10.327 ( -2.237 2.829 8.540) 9.270 10.674 ( -1.402 -12.401 3.111) 12.862 10.957 ( 8.071 1.876 2.815) 8.751======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.943 ( -9.424 2.624 11.611) 15.183 3.181 ( 2.175 8.338 7.121) 11.178 4.536 ( -8.930 3.651 2.120) 9.878 5.301 ( 0.154 5.261 3.300) 6.212 5.482 ( 3.658 0.466 4.533) 5.843 6.019 ( -10.505 7.880 5.691) 14.312 9.769 ( -12.627 -2.469 -3.433) 13.316 10.084 ( -2.448 2.882 -15.763) 16.210 10.146 ( 1.601 14.207 -1.173) 14.345 10.499 ( -0.379 -1.737 12.180) 12.309 10.588 ( -1.749 -10.476 4.656) 11.597 10.906 ( 10.194 1.988 2.718) 10.736======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.132 ( -5.083 -0.018 3.829) 6.364 3.270 ( 4.106 3.645 3.568) 6.548 4.663 ( -6.195 1.593 -1.522) 6.575 5.400 ( 1.329 4.167 4.882) 6.555 5.474 ( 4.841 -1.636 3.580) 6.239 6.210 ( -6.347 2.774 -0.494) 6.944 9.855 ( -14.572 -2.639 -3.832) 15.296 9.968 ( -3.344 2.699 -15.458) 16.044 10.261 ( 2.061 10.138 -0.610) 10.364 10.466 ( -1.766 -9.439 1.423) 9.707 10.675 ( 2.208 -0.688 11.892) 12.115 10.838 ( 11.049 1.481 3.879) 11.804======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.090 ( 0.000 -9.086 32.610) 33.852 2.357 ( 0.000 8.447 25.288) 26.661 3.538 ( 0.000 18.880 34.693) 39.497 5.196 ( -0.000 -2.384 -3.617) 4.332 5.292 ( -0.000 1.119 -8.707) 8.778 5.369 ( 0.000 3.756 -3.589) 5.195 9.661 ( -0.000 -1.231 -4.893) 5.046 9.732 ( 0.000 4.956 -3.589) 6.119 10.044 ( 0.000 1.998 5.876) 6.206 10.251 ( -0.000 2.368 -14.698) 14.887 10.936 ( -0.000 -5.916 4.405) 7.376 11.015 ( 0.000 0.917 4.116) 4.217======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.388 ( -3.099 -3.392 28.713) 29.078 2.714 ( 0.603 9.636 19.563) 21.815 4.045 ( -4.303 8.758 18.549) 20.959 5.185 ( 1.320 2.807 -3.141) 4.414 5.265 ( -5.239 6.130 0.702) 8.094 5.410 ( -0.438 3.890 2.148) 4.465 9.605 ( -3.137 -1.525 -4.949) 6.055 9.771 ( 0.262 8.866 -3.178) 9.422 10.109 ( -0.617 2.808 -15.281) 15.549 10.191 ( -1.532 3.951 11.372) 12.136 10.901 ( -0.380 -8.680 3.626) 9.414 11.051 ( 2.903 1.018 3.316) 4.523======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.719 ( -6.027 -0.340 22.621) 23.412 2.999 ( 1.304 9.906 12.368) 15.900 4.281 ( -5.680 2.160 5.822) 8.416 5.183 ( 1.300 5.861 -0.869) 6.066 5.463 ( -3.471 5.830 1.367) 6.922 5.574 ( -6.284 7.793 13.328) 16.669 9.589 ( -6.984 -1.716 -4.702) 8.592 9.854 ( 0.657 12.488 -2.853) 12.827 9.970 ( -1.627 2.961 -16.652) 16.991 10.420 ( -1.753 4.115 15.944) 16.559 10.831 ( -0.833 -11.017 2.815) 11.401 11.050 ( 5.570 1.283 2.712) 6.327======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.999 ( -6.048 -0.474 13.278) 14.598 3.198 ( 2.729 8.775 8.784) 12.712 4.422 ( -7.805 2.472 1.686) 8.359 5.275 ( 0.023 7.317 4.361) 8.518 5.552 ( 0.838 2.416 4.206) 4.922 5.889 ( -8.681 7.162 8.177) 13.911 9.616 ( -10.565 -1.982 -4.575) 11.682 9.835 ( -2.301 3.100 -16.467) 16.913 9.972 ( 1.094 14.823 -2.724) 15.111 10.651 ( -0.419 0.416 14.102) 14.114 10.744 ( -1.719 -11.066 3.982) 11.885 11.020 ( 7.870 1.752 2.709) 8.506======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.127 ( -1.398 1.502 1.259) 2.407 3.350 ( 2.511 2.359 11.200) 11.718 4.542 ( -7.035 2.530 -1.799) 7.689 5.421 ( 0.160 5.814 6.917) 9.038 5.589 ( 3.536 -0.626 4.604) 5.839 6.091 ( -6.643 3.559 0.689) 7.568 9.670 ( -11.384 -1.274 -7.070) 13.461 9.727 ( -5.016 2.178 -12.638) 13.770 10.103 ( 1.574 15.735 -2.425) 15.999 10.612 ( -1.832 -13.729 1.901) 13.981 10.834 ( 2.476 -0.214 10.511) 10.801 10.985 ( 8.287 1.577 5.375) 10.003======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.115 ( 3.892 2.089 -4.099) 6.026 3.428 ( 3.572 -3.977 9.727) 11.100 4.572 ( -3.100 0.113 -6.419) 7.130 5.524 ( 2.589 -0.939 5.127) 5.820 5.569 ( 4.906 -0.950 5.138) 7.167 6.135 ( -2.707 -0.174 -5.680) 6.295 9.617 ( -4.103 2.912 -13.411) 14.324 9.781 ( -14.764 -2.005 -3.755) 15.366 10.236 ( 1.738 14.404 -1.377) 14.574 10.492 ( -2.242 -13.737 0.993) 13.954 10.825 ( 10.720 0.778 2.414) 11.016 11.017 ( 3.673 -1.299 10.038) 10.768======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.991 ( 9.851 0.150 -6.289) 11.688 3.397 ( 6.028 -8.311 6.618) 12.215 4.476 ( 0.673 -2.066 -9.455) 9.702 5.446 ( 5.688 -7.273 2.908) 9.680 5.588 ( 3.911 -0.858 4.571) 6.077 6.023 ( 2.783 -4.144 -9.331) 10.582 9.559 ( -4.163 2.977 -10.715) 11.875 9.898 ( -16.146 -2.120 -2.744) 16.514 10.305 ( -0.336 -7.793 1.827) 8.011 10.424 ( 0.540 7.143 -1.829) 7.393 10.699 ( 14.103 -0.410 0.494) 14.117 11.065 ( 2.807 -2.170 8.035) 8.783======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.748 ( 16.537 -2.950 -6.751) 18.104 3.248 ( 10.386 -11.300 3.225) 15.683 4.329 ( 2.234 -2.126 -8.127) 8.693 5.337 ( 3.716 -7.273 3.108) 8.739 5.556 ( 3.895 -3.210 2.242) 5.523 5.773 ( 8.439 -8.130 -10.004) 15.407 9.537 ( -4.298 2.807 -7.230) 8.867 10.035 ( -16.489 -2.318 -1.654) 16.733 10.176 ( -0.661 -15.047 0.965) 15.093 10.494 ( 12.697 0.941 0.073) 12.732 10.548 ( 4.924 10.229 -1.650) 11.472 11.087 ( 2.601 -2.005 5.458) 6.370======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.404 ( 23.303 -4.975 -4.890) 24.325 2.981 ( 15.765 -13.119 0.937) 20.531 4.189 ( 5.703 -3.997 -4.088) 8.075 5.282 ( 1.022 -5.150 4.075) 6.646 5.445 ( 7.273 -9.105 -8.521) 14.436 5.499 ( 4.187 -3.956 0.889) 5.829 9.557 ( -4.420 2.655 -3.410) 6.182 10.024 ( -0.066 -13.017 0.262) 13.020 10.179 ( -15.389 -2.823 -0.390) 15.651 10.288 ( 13.019 -4.067 -0.966) 13.673 10.651 ( 3.141 12.720 -0.539) 13.113 11.083 ( 2.748 -1.764 2.809) 4.308======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( 29.124 -4.069 -0.000) 29.406 2.622 ( 20.478 -14.119 0.000) 24.873 3.941 ( 18.176 -14.244 0.000) 23.093 5.203 ( 3.905 -3.762 0.000) 5.422 5.324 ( -4.538 -1.530 0.000) 4.789 5.446 ( -0.175 -2.981 0.000) 2.986 9.619 ( -4.377 2.470 0.000) 5.026 9.897 ( 0.033 -9.315 0.000) 9.315 10.106 ( 8.793 -3.233 -0.000) 9.368 10.320 ( -14.956 -3.243 0.000) 15.304 10.742 ( 4.029 10.780 -0.000) 11.509 11.046 ( 3.239 -1.765 -0.000) 3.689======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.709 ( 0.000 -3.575 19.894) 20.213 2.829 ( 0.000 5.922 14.460) 15.626 4.197 ( 0.000 0.703 21.617) 21.629 5.100 ( -0.000 4.177 -6.833) 8.009 5.142 ( 0.000 7.551 -1.059) 7.625 5.441 ( 0.000 3.143 11.854) 12.263 9.538 ( -0.000 -0.870 -5.796) 5.861 9.632 ( 0.000 7.191 -5.039) 8.780 9.890 ( -0.000 2.029 -16.512) 16.636 10.300 ( 0.000 3.344 16.444) 16.780 11.020 ( -0.000 -6.012 2.875) 6.664 11.095 ( 0.000 0.499 2.818) 2.862======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.899 ( -2.624 0.211 13.375) 13.632 3.026 ( 0.302 8.252 7.390) 11.081 4.335 ( -0.886 -4.645 9.278) 10.413 5.110 ( 0.908 7.258 -0.619) 7.341 5.314 ( -5.620 10.641 2.291) 12.250 5.660 ( -1.289 3.370 17.627) 17.992 9.482 ( -3.909 -1.121 -5.689) 6.992 9.680 ( 0.312 11.126 -4.689) 12.078 9.733 ( -0.988 2.582 -16.374) 16.606 10.559 ( -1.066 3.705 19.440) 19.819 10.965 ( -0.364 -8.741 2.010) 8.977 11.114 ( 2.857 0.859 2.143) 3.673======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.029 ( -0.136 4.929 0.885) 5.010 3.238 ( -3.716 7.575 11.214) 14.034 4.387 ( -2.745 -3.197 5.004) 6.541 5.232 ( -0.865 8.767 5.328) 10.295 5.503 ( -4.258 7.689 1.897) 8.992 5.905 ( -2.293 1.824 14.448) 14.742 9.471 ( -7.715 -1.337 -5.690) 9.679 9.595 ( -1.782 2.858 -15.222) 15.590 9.775 ( 0.388 14.169 -4.059) 14.744 10.812 ( 0.053 0.224 15.610) 15.612 10.886 ( -1.466 -9.452 3.536) 10.198 11.105 ( 5.253 1.620 2.419) 6.006======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.065 ( 2.048 7.481 -4.112) 8.779 3.495 ( -2.885 2.966 14.289) 14.876 4.437 ( -4.275 -0.676 -0.043) 4.328 5.422 ( -1.356 7.671 7.805) 11.027 5.628 ( -1.462 4.411 2.211) 5.147 6.054 ( -1.748 -0.990 6.174) 6.493 9.461 ( -5.097 1.413 -12.053) 13.162 9.530 ( -8.543 0.149 -6.477) 10.722 9.900 ( 0.522 15.867 -3.295) 16.214 10.762 ( -1.449 -12.615 1.243) 12.759 10.978 ( 3.721 -0.225 7.753) 8.603 11.116 ( 4.596 1.386 8.144) 9.454======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.064 ( 4.447 7.180 -4.550) 9.594 3.661 ( 2.070 -4.385 14.514) 15.303 4.450 ( -3.859 0.326 -6.295) 7.391 5.585 ( -0.236 3.682 6.605) 7.566 5.687 ( 2.397 0.752 3.952) 4.683 6.065 ( -0.698 -2.595 -2.436) 3.628 9.396 ( -3.917 2.843 -11.103) 12.112 9.596 ( -13.002 -1.082 -3.827) 13.597 10.047 ( 0.499 16.329 -2.178) 16.481 10.643 ( -2.301 -14.215 0.913) 14.429 10.952 ( 9.015 1.136 1.993) 9.303 11.182 ( 3.188 -1.593 9.189) 9.856======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.012 ( 8.279 4.540 -3.901) 10.216 3.674 ( 6.347 -10.192 10.996) 16.281 4.384 ( -1.235 -0.626 -9.329) 9.432 5.631 ( 3.356 -4.997 4.663) 7.614 5.692 ( 4.500 -0.899 4.749) 6.604 5.975 ( 0.999 -2.001 -7.708) 8.026 9.369 ( -4.291 3.071 -7.744) 9.371 9.707 ( -15.046 -1.177 -2.513) 15.300 10.208 ( 0.609 15.841 -0.951) 15.881 10.510 ( -2.391 -15.211 0.550) 15.407 10.858 ( 12.221 0.690 0.842) 12.269 11.206 ( 3.158 -2.679 5.878) 7.191======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.882 ( 13.288 0.604 -2.698) 13.572 3.540 ( 9.229 -12.749 4.573) 16.390 4.282 ( 0.736 -1.058 -5.898) 6.037 5.534 ( 5.884 -9.550 4.226) 11.987 5.656 ( 3.076 -3.735 0.708) 4.890 5.829 ( 6.015 -2.772 -5.984) 8.926 9.388 ( -4.565 3.043 -3.907) 6.735 9.852 ( -16.297 -1.432 -1.129) 16.399 10.344 ( -0.632 -7.270 1.577) 7.466 10.384 ( 0.221 6.555 -1.590) 6.748 10.706 ( 14.836 -1.307 0.108) 14.894 11.190 ( 2.808 -2.507 2.801) 4.692======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.667 ( 18.649 -3.024 -0.000) 18.893 3.294 ( 12.086 -12.909 0.000) 17.683 4.224 ( 1.678 -1.054 0.000) 1.982 5.405 ( 2.769 -8.071 0.000) 8.533 5.559 ( 3.373 -6.913 0.000) 7.692 5.646 ( 10.817 -5.307 -0.000) 12.049 9.453 ( -4.652 2.912 -0.000) 5.488 10.015 ( -16.712 -2.066 0.000) 16.839 10.187 ( -0.467 -15.421 0.000) 15.428 10.500 ( 15.752 -3.514 -0.000) 16.139 10.523 ( 2.084 14.302 -0.000) 14.453 11.150 ( 2.567 -2.002 0.000) 3.256======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 0.000 4.786 -1.283) 4.955 2.951 ( 0.000 7.226 -4.255) 8.385 4.566 ( 0.000 -10.934 13.519) 17.388 5.043 ( 0.000 5.992 2.484) 6.487 5.186 ( 0.000 11.820 4.495) 12.646 5.853 ( 0.000 1.179 21.291) 21.323 9.402 ( -0.000 -0.635 -6.045) 6.078 9.510 ( 0.000 8.571 -5.454) 10.160 9.521 ( -0.000 1.794 -15.266) 15.371 10.761 ( 0.000 1.931 22.589) 22.671 11.066 ( -0.000 -6.002 1.152) 6.112 11.142 ( 0.000 0.651 1.383) 1.528======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.917 ( 3.943 10.147 -8.582) 13.862 3.090 ( -10.491 12.894 -2.648) 16.832 4.574 ( 2.291 -10.486 12.231) 16.272 5.187 ( -1.481 8.192 6.604) 10.626 5.380 ( -3.434 9.392 2.955) 10.427 6.080 ( 0.163 -1.218 17.387) 17.431 9.341 ( -3.441 -0.478 -8.180) 8.887 9.393 ( -1.631 1.980 -10.887) 11.185 9.573 ( -0.069 12.387 -4.678) 13.241 10.987 ( 0.567 -7.132 3.677) 8.044 11.023 ( -0.697 -1.568 14.571) 14.672 11.160 ( 2.383 1.733 3.516) 4.588======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.907 ( 3.643 13.223 -8.396) 16.082 3.400 ( -13.937 15.263 2.373) 20.805 4.545 ( 3.464 -10.323 8.422) 13.765 5.393 ( -2.686 8.512 7.567) 11.702 5.534 ( -3.546 7.325 0.609) 8.161 6.196 ( 1.877 -4.774 10.457) 11.647 9.265 ( -2.691 1.778 -10.874) 11.342 9.375 ( -7.061 0.011 -4.771) 8.521 9.684 ( -0.266 14.926 -3.508) 15.335 10.892 ( -0.997 -10.858 0.456) 10.914 11.088 ( 4.566 0.262 2.743) 5.333 11.261 ( 1.630 -0.322 12.682) 12.790======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.940 ( 4.187 13.360 -5.253) 14.954 3.755 ( -10.398 9.967 7.776) 16.368 4.438 ( 3.899 -10.044 0.372) 10.781 5.586 ( -2.059 6.053 5.501) 8.434 5.652 ( -3.017 6.637 0.344) 7.298 6.166 ( 4.269 -8.055 3.486) 9.760 9.215 ( -3.302 2.527 -7.916) 8.941 9.429 ( -10.428 -0.339 -3.172) 10.905 9.835 ( -0.529 16.124 -2.087) 16.267 10.779 ( -1.994 -12.719 0.365) 12.880 11.048 ( 7.274 1.405 1.052) 7.483 11.339 ( 2.730 -2.709 8.195) 9.053======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.977 ( 6.402 10.387 -2.286) 12.414 3.983 ( 1.081 -4.570 13.351) 14.152 4.258 ( -0.077 -3.686 -10.353) 10.990 5.689 ( -1.451 1.442 2.213) 3.014 5.764 ( -0.164 5.861 2.308) 6.301 6.008 ( 6.148 -9.894 -1.815) 11.789 9.219 ( -3.992 2.929 -4.069) 6.409 9.531 ( -13.014 -0.421 -1.575) 13.115 10.012 ( -0.512 16.373 -0.813) 16.402 10.656 ( -2.627 -14.266 0.267) 14.509 10.978 ( 9.778 1.600 0.497) 9.920 11.333 ( 3.401 -3.487 3.503) 6.000======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.964 ( 9.743 5.545 -0.000) 11.210 3.844 ( 9.563 -15.359 0.000) 18.093 4.233 ( -2.506 1.928 -0.000) 3.162 5.708 ( 0.394 -1.861 0.000) 1.902 5.774 ( 7.705 -11.723 0.000) 14.028 5.833 ( 2.363 3.543 -0.000) 4.259 9.279 ( -4.433 3.082 -0.000) 5.399 9.677 ( -15.036 -0.720 0.000) 15.053 10.196 ( 0.054 16.088 -0.000) 16.088 10.517 ( -2.441 -15.533 0.000) 15.724 10.868 ( 12.502 0.599 -0.000) 12.517 11.274 ( 3.278 -3.194 0.000) 4.577======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.699 ( -0.000 12.692 -15.067) 19.700 2.726 ( 0.000 14.368 -13.231) 19.532 4.872 ( 0.000 -11.168 12.771) 16.965 5.177 ( 0.000 5.612 7.557) 9.413 5.295 ( 0.000 8.618 4.045) 9.520 6.304 ( 0.000 -2.512 16.750) 16.938 9.204 ( -0.000 0.903 -10.829) 10.867 9.286 ( -0.000 0.255 -4.892) 4.898 9.394 ( 0.000 9.296 -4.407) 10.288 11.078 ( -0.000 -5.938 0.099) 5.939 11.144 ( 0.000 -0.212 1.549) 1.563 11.276 ( 0.000 0.188 18.216) 18.217======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.667 ( 5.485 17.966 -10.590) 21.564 2.955 ( -17.007 22.678 -6.813) 29.154 4.849 ( 4.039 -12.633 10.338) 16.816 5.348 ( -2.566 7.369 6.141) 9.930 5.425 ( -1.898 7.311 0.787) 7.595 6.402 ( 1.839 -5.727 10.101) 11.756 9.117 ( -1.146 1.434 -7.819) 8.032 9.264 ( -3.912 0.133 -3.420) 5.198 9.482 ( -0.453 12.929 -2.969) 13.274 10.998 ( -0.472 -8.582 -0.008) 8.595 11.140 ( 2.711 0.639 0.464) 2.824 11.440 ( 0.948 -2.172 12.521) 12.743======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.743 ( 4.130 18.958 -4.441) 19.905 3.402 ( -19.753 22.984 -0.733) 30.315 4.711 ( 7.289 -15.438 4.619) 17.686 5.527 ( -3.382 7.944 3.265) 9.231 5.532 ( -2.795 6.761 -0.319) 7.323 6.362 ( 4.333 -8.681 3.789) 10.416 9.087 ( -2.290 2.011 -4.104) 5.111 9.299 ( -7.338 0.035 -1.775) 7.549 9.627 ( -0.945 15.127 -1.345) 15.216 10.897 ( -1.328 -10.819 0.032) 10.900 11.111 ( 5.165 1.355 0.281) 5.347 11.487 ( 2.360 -3.872 5.504) 7.131======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.874 ( 4.610 15.847 -0.000) 16.504 3.842 ( -15.658 16.539 -0.000) 22.775 4.446 ( 9.504 -17.250 0.000) 19.695 5.634 ( -3.256 4.754 -0.000) 5.762 5.671 ( -2.449 8.068 -0.000) 8.432 6.206 ( 6.474 -10.643 0.000) 12.457 9.122 ( -3.299 2.557 -0.000) 4.174 9.390 ( -10.359 -0.067 0.000) 10.359 9.811 ( -1.053 16.123 -0.000) 16.157 10.783 ( -2.201 -12.684 0.000) 12.873 11.059 ( 7.455 1.796 -0.000) 7.668 11.437 ( 3.227 -4.190 0.000) 5.289======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.402 ( 0.000 18.153 -8.157) 19.902 2.463 ( -0.000 22.133 -7.270) 23.297 5.102 ( -0.000 -9.708 6.160) 11.498 5.317 ( -0.000 5.001 3.583) 6.152 5.346 ( -0.000 5.772 0.528) 5.796 6.573 ( -0.000 -4.975 6.159) 7.917 9.029 ( 0.000 0.997 -4.052) 4.173 9.209 ( 0.000 0.162 -1.802) 1.809 9.321 ( 0.000 9.636 -1.714) 9.787 11.077 ( 0.000 -5.884 -0.093) 5.885 11.151 ( -0.000 0.549 -0.015) 0.549 11.593 ( 0.000 -2.548 7.605) 8.021======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( 5.666 21.714 -0.000) 22.441 2.865 ( -19.324 27.054 -0.000) 33.247 4.980 ( 4.445 -13.495 0.000) 14.208 5.419 ( -2.004 6.936 -0.000) 7.220 5.432 ( -2.155 6.809 -0.000) 7.142 6.520 ( 2.489 -7.439 0.000) 7.845 9.025 ( -1.074 1.448 -0.000) 1.802 9.223 ( -3.911 0.156 0.000) 3.914 9.447 ( -0.668 13.088 -0.000) 13.105 10.997 ( -0.560 -8.544 0.000) 8.563 11.144 ( 2.725 0.976 -0.000) 2.895 11.589 ( 1.419 -3.879 0.000) 4.131======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.646 ( 0.000 -1.217 24.038) 24.069 3.021 ( 0.000 10.553 13.197) 16.897 4.208 ( 0.000 0.415 6.722) 6.734 5.231 ( 0.000 6.970 -2.777) 7.503 5.356 ( 0.000 10.130 5.395) 11.477 5.533 ( 0.000 4.598 10.990) 11.913 9.507 ( -0.000 -1.844 -5.325) 5.635 9.862 ( 0.000 12.613 -2.738) 12.907 9.951 ( -0.000 3.059 -16.886) 17.161 10.399 ( 0.000 4.867 16.297) 17.008 10.821 ( -0.000 -11.239 2.780) 11.577 11.114 ( 0.000 1.179 2.653) 2.903======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.897 ( -2.464 -0.463 18.256) 18.428 3.257 ( 1.806 11.648 8.023) 14.258 4.272 ( -4.104 -0.826 2.889) 5.087 5.309 ( 2.260 9.739 2.611) 10.333 5.527 ( -2.640 7.588 2.443) 8.397 5.749 ( -2.719 4.059 13.248) 14.120 9.446 ( -3.907 -2.053 -5.218) 6.834 9.797 ( -0.906 2.903 -16.777) 17.050 9.990 ( 0.418 15.323 -2.756) 15.574 10.645 ( -0.079 3.050 16.571) 16.849 10.712 ( -0.854 -12.830 2.408) 13.082 11.143 ( 2.742 1.666 2.441) 4.031======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.086 ( -1.717 -0.808 11.237) 11.396 3.434 ( 4.189 9.961 7.245) 13.010 4.362 ( -7.650 0.637 0.602) 7.700 5.450 ( 2.333 9.570 6.101) 11.587 5.640 ( 0.310 4.134 3.152) 5.208 5.943 ( -5.214 1.350 6.327) 8.309 9.430 ( -7.749 -2.248 -5.036) 9.511 9.660 ( -2.001 2.666 -15.525) 15.879 10.132 ( 0.935 16.453 -2.933) 16.739 10.575 ( -1.218 -14.715 1.359) 14.827 10.856 ( 0.308 0.770 14.114) 14.138 11.150 ( 5.238 2.235 3.068) 6.469======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.174 ( 1.123 -0.288 5.033) 5.165 3.541 ( 6.685 3.705 8.072) 11.116 4.447 ( -7.475 0.748 -3.578) 8.321 5.579 ( 2.682 4.898 5.368) 7.746 5.684 ( 4.328 0.584 4.678) 6.400 6.037 ( -5.185 -0.102 -1.226) 5.329 9.452 ( -10.339 -1.825 -5.804) 11.996 9.558 ( -3.924 1.934 -12.147) 12.911 10.272 ( 1.335 14.916 -2.269) 15.146 10.437 ( -2.355 -14.280 0.598) 14.485 10.971 ( 2.797 -0.491 8.461) 8.925 11.148 ( 6.723 1.425 5.086) 8.549======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.040 ( 0.000 3.958 9.467) 10.261 3.179 ( 0.000 12.309 0.375) 12.315 4.354 ( 0.000 -7.009 8.053) 10.676 5.234 ( 0.000 10.378 3.403) 10.921 5.437 ( 0.000 9.738 2.920) 10.167 5.881 ( 0.000 1.028 16.491) 16.523 9.380 ( -0.000 -1.326 -5.786) 5.936 9.574 ( -0.000 2.726 -15.479) 15.717 9.780 ( 0.000 14.508 -4.246) 15.117 10.814 ( 0.000 2.434 18.920) 19.076 10.866 ( -0.000 -11.310 1.200) 11.374 11.166 ( 0.000 1.484 2.082) 2.557======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.156 ( 5.108 8.127 3.208) 10.121 3.380 ( -5.917 12.662 4.239) 14.605 4.365 ( -1.650 -6.899 5.728) 9.117 5.416 ( 0.462 11.374 6.317) 13.018 5.575 ( -2.172 7.401 1.507) 7.859 6.033 ( -0.266 -3.072 11.093) 11.514 9.320 ( -3.991 -1.362 -6.082) 7.401 9.447 ( -1.217 2.529 -12.849) 13.152 9.910 ( 0.258 16.484 -3.882) 16.937 10.738 ( -0.591 -13.371 0.697) 13.402 11.015 ( 0.502 -0.216 13.148) 13.159 11.206 ( 2.325 2.224 4.205) 5.294======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.206 ( 7.686 10.265 0.402) 12.829 3.641 ( -3.897 5.895 10.171) 12.385 4.354 ( -3.638 -5.206 -1.200) 6.463 5.594 ( 1.117 7.434 5.479) 9.303 5.694 ( -1.625 7.051 1.867) 7.473 6.063 ( 0.498 -6.628 4.178) 7.851 9.290 ( -5.592 0.062 -8.170) 9.901 9.382 ( -4.705 0.815 -7.149) 8.597 10.059 ( 0.398 17.199 -3.091) 17.480 10.595 ( -1.651 -14.943 0.456) 15.041 11.090 ( 3.292 -0.174 5.158) 6.121 11.261 ( 3.229 0.424 7.183) 7.887======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.221 ( 9.697 8.852 0.187) 13.132 3.781 ( 2.996 -6.265 12.055) 13.912 4.309 ( -5.082 -0.959 -8.337) 9.810 5.668 ( 0.720 0.572 2.413) 2.583 5.800 ( 3.708 3.384 4.946) 7.047 5.985 ( 0.553 -4.914 -2.838) 5.702 9.267 ( -4.851 1.852 -7.566) 9.177 9.408 ( -9.993 -1.245 -3.075) 10.529 10.221 ( 0.449 16.881 -1.822) 16.985 10.448 ( -2.724 -15.891 0.301) 16.125 11.077 ( 6.619 0.968 2.038) 6.993 11.286 ( 3.787 -1.809 5.434) 6.866======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.181 ( 12.425 5.663 -0.078) 13.654 3.703 ( 5.324 -15.128 5.720) 17.027 4.272 ( -1.867 2.015 -6.036) 6.632 5.653 ( 3.255 -6.300 3.612) 7.958 5.729 ( 4.283 -7.999 -0.979) 9.126 5.941 ( 3.897 4.487 -2.252) 6.356 9.279 ( -4.970 2.252 -4.058) 6.800 9.501 ( -13.515 -2.007 -1.279) 13.723 10.295 ( -3.108 -16.258 0.590) 16.563 10.395 ( 0.448 15.849 -1.078) 15.892 11.005 ( 10.652 0.747 0.621) 10.696 11.262 ( 3.638 -2.708 2.694) 5.275======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.064 ( 15.365 2.176 -0.000) 15.518 3.494 ( 5.246 -14.923 0.000) 15.818 4.259 ( 1.724 1.667 -0.000) 2.398 5.497 ( 5.316 -12.223 0.000) 13.329 5.618 ( 1.915 -6.004 0.000) 6.302 5.885 ( 9.591 0.936 -0.000) 9.637 9.339 ( -5.201 2.209 0.000) 5.651 9.636 ( -15.732 -2.496 0.000) 15.929 10.143 ( -3.121 -16.702 0.000) 16.991 10.561 ( 1.109 15.130 -0.000) 15.170 10.859 ( 14.884 -1.291 -0.000) 14.940 11.210 ( 2.822 -2.376 0.000) 3.689======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.077 ( 0.000 19.401 -7.508) 20.803 3.101 ( -0.000 15.968 -2.220) 16.121 4.589 ( -0.000 -13.171 11.304) 17.357 5.362 ( -0.000 10.343 6.654) 12.299 5.490 ( -0.000 8.093 1.459) 8.223 6.218 ( -0.000 -5.075 12.208) 13.220 9.222 ( 0.000 0.352 -8.981) 8.988 9.301 ( 0.000 1.145 -6.713) 6.810 9.683 ( 0.000 15.348 -3.874) 15.829 10.880 ( 0.000 -11.240 0.186) 11.242 11.137 ( 0.000 -0.401 4.607) 4.625 11.283 ( 0.000 0.441 11.784) 11.792======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.123 ( 11.640 19.977 -3.362) 23.364 3.443 ( -15.199 18.529 0.992) 23.986 4.516 ( 2.106 -15.758 6.304) 17.102 5.558 ( -0.363 9.998 4.986) 11.178 5.592 ( -1.845 7.356 0.238) 7.587 6.235 ( 1.627 -8.805 6.282) 10.938 9.148 ( -2.067 1.109 -7.284) 7.652 9.267 ( -3.314 0.246 -3.862) 5.095 9.831 ( -0.051 16.950 -2.683) 17.162 10.745 ( -0.826 -13.330 0.063) 13.356 11.158 ( 2.348 0.783 1.680) 2.992 11.386 ( 1.161 -2.198 8.518) 8.874======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.186 ( 11.771 17.813 -0.974) 21.373 3.827 ( -12.395 13.138 4.827) 18.697 4.321 ( 3.570 -17.525 -1.144) 17.921 5.654 ( -1.305 3.584 0.437) 3.839 5.749 ( -0.767 10.793 2.158) 11.033 6.129 ( 3.971 -11.486 1.528) 12.249 9.132 ( -3.510 1.696 -3.984) 5.574 9.293 ( -7.031 -0.553 -1.746) 7.265 10.007 ( -0.107 17.482 -1.257) 17.527 10.600 ( -1.951 -14.938 0.072) 15.065 11.144 ( 4.768 1.451 0.825) 5.052 11.402 ( 2.418 -3.221 3.649) 5.435======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.219 ( 12.398 12.499 -0.000) 17.605 4.017 ( 5.563 -20.034 0.000) 20.792 4.118 ( -7.683 8.437 -0.000) 11.410 5.695 ( -1.141 0.305 0.000) 1.181 5.875 ( 1.391 9.254 -0.000) 9.358 5.934 ( 6.022 -12.916 0.000) 14.251 9.176 ( -4.479 2.086 0.000) 4.941 9.374 ( -10.568 -1.283 0.000) 10.646 10.199 ( 0.052 17.243 -0.000) 17.243 10.451 ( -2.894 -16.118 0.000) 16.376 11.098 ( 7.385 1.485 -0.000) 7.533 11.352 ( 3.383 -3.056 0.000) 4.559======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.924 ( -0.000 25.866 -4.283) 26.219 3.032 ( 0.000 24.579 -2.298) 24.686 4.797 ( -0.000 -16.620 5.462) 17.494 5.484 ( -0.000 9.517 3.135) 10.021 5.502 ( 0.000 7.148 -0.104) 7.149 6.412 ( -0.000 -8.869 4.442) 9.920 9.057 ( 0.000 1.371 -4.023) 4.250 9.213 ( 0.000 0.173 -1.820) 1.829 9.618 ( -0.000 15.658 -1.543) 15.734 10.881 ( 0.000 -11.166 -0.054) 11.166 11.170 ( 0.000 1.108 0.312) 1.152 11.516 ( 0.000 -3.946 5.852) 7.058======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.076 ( 12.787 24.029 -0.000) 27.220 3.449 ( -17.466 22.472 -0.000) 28.462 4.597 ( 3.447 -19.631 0.000) 19.932 5.584 ( -1.121 5.987 -0.000) 6.091 5.627 ( -1.142 10.722 -0.000) 10.782 6.308 ( 2.316 -10.909 0.000) 11.152 9.060 ( -1.758 1.482 -0.000) 2.299 9.225 ( -3.658 -0.058 0.000) 3.658 9.799 ( -0.211 17.072 -0.000) 17.074 10.745 ( -0.915 -13.292 0.000) 13.324 11.173 ( 2.499 1.513 -0.000) 2.921 11.491 ( 1.287 -4.369 0.000) 4.555======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.344 ( -0.000 3.160 8.882) 9.428 3.545 ( 0.000 20.991 -0.084) 20.991 4.310 ( 0.000 -10.236 2.709) 10.589 5.634 ( -0.000 12.990 6.010) 14.313 5.643 ( 0.000 4.808 0.237) 4.813 6.072 ( 0.000 -7.667 6.579) 10.103 9.213 ( 0.000 -1.079 -6.135) 6.229 9.337 ( 0.000 1.798 -9.400) 9.570 10.064 ( 0.000 17.367 -3.408) 17.698 10.575 ( 0.000 -15.254 0.240) 15.256 11.124 ( 0.000 -0.823 6.905) 6.954 11.302 ( -0.000 1.365 5.908) 6.064======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.420 ( 6.154 1.218 7.726) 9.952 3.811 ( -0.085 14.996 4.818) 15.751 4.191 ( -3.762 -10.292 -4.996) 12.044 5.677 ( 0.140 1.754 -0.174) 1.768 5.843 ( 0.463 12.095 4.415) 12.884 6.009 ( 1.041 -10.413 2.082) 10.670 9.157 ( -3.341 -0.425 -5.413) 6.375 9.278 ( -2.235 0.659 -5.535) 6.006 10.228 ( 0.122 17.242 -2.376) 17.405 10.401 ( -1.149 -16.505 0.065) 16.545 11.167 ( 1.705 -0.262 3.709) 4.091 11.359 ( 1.973 0.245 4.272) 4.712======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.472 ( -0.000 12.068 2.609) 12.346 3.527 ( 0.000 26.211 -0.795) 26.223 4.366 ( -0.000 -20.572 1.603) 20.634 5.638 ( 0.000 4.133 -0.326) 4.146 5.739 ( 0.000 12.462 2.650) 12.741 6.176 ( -0.000 -11.597 2.370) 11.836 9.083 ( 0.000 0.736 -3.644) 3.717 9.217 ( 0.000 0.159 -2.150) 2.156 10.005 ( -0.000 17.658 -1.411) 17.714 10.576 ( -0.000 -15.240 -0.018) 15.240 11.198 ( 0.000 1.144 1.059) 1.559 11.431 ( -0.000 -2.861 3.608) 4.605======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 7.45e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.508 ( 11.587 10.124 -0.000) 15.387 3.899 ( -10.088 19.220 -0.000) 21.706 4.100 ( 1.760 -23.680 0.000) 23.746 5.672 ( -0.653 1.332 -0.000) 1.484 5.897 ( 0.477 12.485 -0.000) 12.494 6.034 ( 2.355 -12.860 0.000) 13.074 9.085 ( -2.714 0.587 0.000) 2.776 9.221 ( -2.951 -0.218 0.000) 2.959 10.199 ( -0.041 17.466 -0.000) 17.466 10.401 ( -1.223 -16.569 0.000) 16.614 11.204 ( 2.167 0.844 -0.000) 2.326 11.414 ( 1.659 -1.677 0.000) 2.358=================== 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 1393.518 1393.518 1393.518 -0.000 -0.000 0.000 3/40500 20.0 652.009 652.009 652.009 -0.000 0.000 0.000 3/40500 30.0 344.854 344.854 344.854 -0.000 0.000 0.000 3/40500 40.0 201.951 201.951 201.951 -0.000 -0.000 0.000 3/40500 50.0 137.708 137.708 137.708 -0.000 -0.000 0.000 3/40500 60.0 103.348 103.348 103.348 -0.000 -0.000 0.000 3/40500 70.0 82.046 82.046 82.046 -0.000 -0.000 0.000 3/40500 80.0 67.643 67.643 67.643 -0.000 -0.000 0.000 3/40500 90.0 57.385 57.385 57.385 -0.000 -0.000 0.000 3/40500 100.0 49.797 49.797 49.797 -0.000 -0.000 0.000 3/40500 110.0 44.007 44.007 44.007 -0.000 -0.000 0.000 3/40500 120.0 39.468 39.468 39.468 -0.000 -0.000 0.000 3/40500 130.0 35.822 35.822 35.822 -0.000 -0.000 0.000 3/40500 140.0 32.833 32.833 32.833 -0.000 -0.000 0.000 3/40500 150.0 30.337 30.337 30.337 -0.000 -0.000 0.000 3/40500 160.0 28.219 28.219 28.219 -0.000 -0.000 0.000 3/40500 170.0 26.397 26.397 26.397 -0.000 -0.000 0.000 3/40500 180.0 24.811 24.811 24.811 -0.000 -0.000 0.000 3/40500 190.0 23.417 23.417 23.417 -0.000 -0.000 0.000 3/40500 200.0 22.180 22.180 22.180 -0.000 -0.000 0.000 3/40500 210.0 21.074 21.074 21.074 -0.000 -0.000 0.000 3/40500 220.0 20.078 20.078 20.078 -0.000 -0.000 0.000 3/40500 230.0 19.177 19.177 19.177 -0.000 -0.000 0.000 3/40500 240.0 18.356 18.356 18.356 -0.000 -0.000 0.000 3/40500 250.0 17.605 17.605 17.605 -0.000 -0.000 0.000 3/40500 260.0 16.915 16.915 16.915 -0.000 -0.000 0.000 3/40500 270.0 16.279 16.279 16.279 -0.000 -0.000 0.000 3/40500 280.0 15.690 15.690 15.690 -0.000 -0.000 0.000 3/40500 290.0 15.144 15.144 15.144 -0.000 -0.000 0.000 3/40500 300.0 14.635 14.635 14.635 -0.000 -0.000 0.000 3/40500 310.0 14.160 14.160 14.160 -0.000 -0.000 0.000 3/40500 320.0 13.715 13.715 13.715 -0.000 -0.000 0.000 3/40500 330.0 13.298 13.298 13.298 -0.000 -0.000 0.000 3/40500 340.0 12.906 12.906 12.906 -0.000 -0.000 0.000 3/40500 350.0 12.536 12.536 12.536 -0.000 -0.000 0.000 3/40500 360.0 12.188 12.188 12.188 -0.000 -0.000 0.000 3/40500 370.0 11.858 11.858 11.858 -0.000 -0.000 0.000 3/40500 380.0 11.546 11.546 11.546 -0.000 -0.000 0.000 3/40500 390.0 11.251 11.251 11.251 -0.000 -0.000 0.000 3/40500 400.0 10.970 10.970 10.970 -0.000 -0.000 0.000 3/40500 410.0 10.703 10.703 10.703 -0.000 -0.000 0.000 3/40500 420.0 10.449 10.449 10.449 -0.000 -0.000 0.000 3/40500 430.0 10.206 10.206 10.206 -0.000 -0.000 0.000 3/40500 440.0 9.975 9.975 9.975 -0.000 -0.000 0.000 3/40500 450.0 9.754 9.754 9.754 -0.000 -0.000 0.000 3/40500 460.0 9.543 9.543 9.543 -0.000 -0.000 0.000 3/40500 470.0 9.340 9.340 9.340 -0.000 -0.000 0.000 3/40500 480.0 9.146 9.146 9.146 -0.000 -0.000 0.000 3/40500 490.0 8.960 8.960 8.960 -0.000 -0.000 0.000 3/40500 500.0 8.782 8.782 8.782 -0.000 -0.000 0.000 3/40500 510.0 8.610 8.610 8.610 -0.000 -0.000 0.000 3/40500 520.0 8.446 8.446 8.446 -0.000 -0.000 0.000 3/40500 530.0 8.287 8.287 8.287 -0.000 -0.000 0.000 3/40500 540.0 8.134 8.134 8.134 -0.000 -0.000 0.000 3/40500 550.0 7.987 7.987 7.987 -0.000 -0.000 0.000 3/40500 560.0 7.845 7.845 7.845 -0.000 -0.000 0.000 3/40500 570.0 7.708 7.708 7.708 -0.000 -0.000 0.000 3/40500 580.0 7.576 7.576 7.576 -0.000 -0.000 0.000 3/40500 590.0 7.448 7.448 7.448 -0.000 -0.000 0.000 3/40500 600.0 7.324 7.324 7.324 -0.000 -0.000 0.000 3/40500 610.0 7.205 7.205 7.205 -0.000 -0.000 0.000 3/40500 620.0 7.089 7.089 7.089 -0.000 -0.000 0.000 3/40500 630.0 6.977 6.977 6.977 -0.000 -0.000 0.000 3/40500 640.0 6.868 6.868 6.868 -0.000 -0.000 0.000 3/40500 650.0 6.763 6.763 6.763 -0.000 -0.000 0.000 3/40500 660.0 6.661 6.661 6.661 -0.000 -0.000 0.000 3/40500 670.0 6.562 6.562 6.562 -0.000 -0.000 0.000 3/40500 680.0 6.466 6.466 6.466 -0.000 -0.000 0.000 3/40500 690.0 6.373 6.373 6.373 -0.000 -0.000 0.000 3/40500 700.0 6.282 6.282 6.282 -0.000 -0.000 0.000 3/40500 710.0 6.194 6.194 6.194 -0.000 -0.000 0.000 3/40500 720.0 6.108 6.108 6.108 -0.000 -0.000 0.000 3/40500 730.0 6.025 6.025 6.025 -0.000 -0.000 0.000 3/40500 740.0 5.944 5.944 5.944 -0.000 -0.000 0.000 3/40500 750.0 5.865 5.865 5.865 -0.000 -0.000 0.000 3/40500 760.0 5.788 5.788 5.788 -0.000 -0.000 0.000 3/40500 770.0 5.714 5.714 5.714 -0.000 -0.000 0.000 3/40500 780.0 5.641 5.641 5.641 -0.000 -0.000 0.000 3/40500 790.0 5.570 5.570 5.570 -0.000 -0.000 0.000 3/40500 800.0 5.500 5.500 5.500 -0.000 -0.000 0.000 3/40500 810.0 5.433 5.433 5.433 -0.000 -0.000 0.000 3/40500 820.0 5.367 5.367 5.367 -0.000 -0.000 0.000 3/40500 830.0 5.302 5.302 5.302 -0.000 -0.000 0.000 3/40500 840.0 5.239 5.239 5.239 -0.000 -0.000 0.000 3/40500 850.0 5.178 5.178 5.178 -0.000 -0.000 0.000 3/40500 860.0 5.118 5.118 5.118 -0.000 -0.000 0.000 3/40500 870.0 5.059 5.059 5.059 -0.000 -0.000 0.000 3/40500 880.0 5.002 5.002 5.002 -0.000 -0.000 0.000 3/40500 890.0 4.946 4.946 4.946 -0.000 -0.000 0.000 3/40500 900.0 4.891 4.891 4.891 -0.000 -0.000 0.000 3/40500 910.0 4.838 4.838 4.838 -0.000 -0.000 0.000 3/40500 920.0 4.786 4.786 4.786 -0.000 -0.000 0.000 3/40500 930.0 4.734 4.734 4.734 -0.000 -0.000 0.000 3/40500 940.0 4.684 4.684 4.684 -0.000 -0.000 0.000 3/40500 950.0 4.635 4.635 4.635 -0.000 -0.000 0.000 3/40500 960.0 4.587 4.587 4.587 -0.000 -0.000 0.000 3/40500 970.0 4.540 4.540 4.540 -0.000 -0.000 0.000 3/40500 980.0 4.494 4.494 4.494 -0.000 -0.000 0.000 3/40500 990.0 4.448 4.448 4.448 -0.000 -0.000 0.000 3/40500 1000.0 4.404 4.404 4.404 -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 04:49:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|