# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/acf82f57-bf4b-46ea-bd69-7f443baa2de2/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 ZrCoBi / F-43m (216) / materials id 31451](https://mdr.nims.go.jp/datasets/2d8de8a1-ca42-4e70-b0dd-7223034e028b) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:10:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.069353014999999 3.069353014999999 b 3.069353014999999 0.000000000000000 3.069353014999999 c 3.069353014999999 3.069353014999999 0.000000000000000Atomic positions (fractional): *1 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 *2 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *3 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.138706029999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.138706029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.138706029999999Atomic positions (fractional): *1 Co 0.25000000000000 0.75000000000000 0.75000000000000 58.933 > 1 2 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 > 1 3 Co 0.75000000000000 0.75000000000000 0.25000000000000 58.933 > 1 4 Co 0.75000000000000 0.25000000000000 0.75000000000000 58.933 > 1 *5 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 2 6 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 2 7 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 2 8 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 2 *9 Bi 0.50000000000000 0.00000000000000 0.00000000000000 208.980 > 3 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 > 3 11 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 3 12 Bi 0.00000000000000 0.50000000000000 0.00000000000000 208.980 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.277412059999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.277412059999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.277412059999998Atomic positions (fractional): *1 Co 0.12500000000000 0.37500000000000 0.37500000000000 58.933 > 1 2 Co 0.62500000000000 0.37500000000000 0.37500000000000 58.933 > 1 3 Co 0.12500000000000 0.87500000000000 0.37500000000000 58.933 > 1 4 Co 0.62500000000000 0.87500000000000 0.37500000000000 58.933 > 1 5 Co 0.12500000000000 0.37500000000000 0.87500000000000 58.933 > 1 6 Co 0.62500000000000 0.37500000000000 0.87500000000000 58.933 > 1 7 Co 0.12500000000000 0.87500000000000 0.87500000000000 58.933 > 1 8 Co 0.62500000000000 0.87500000000000 0.87500000000000 58.933 > 1 9 Co 0.12500000000000 0.12500000000000 0.12500000000000 58.933 > 1 10 Co 0.62500000000000 0.12500000000000 0.12500000000000 58.933 > 1 11 Co 0.12500000000000 0.62500000000000 0.12500000000000 58.933 > 1 12 Co 0.62500000000000 0.62500000000000 0.12500000000000 58.933 > 1 13 Co 0.12500000000000 0.12500000000000 0.62500000000000 58.933 > 1 14 Co 0.62500000000000 0.12500000000000 0.62500000000000 58.933 > 1 15 Co 0.12500000000000 0.62500000000000 0.62500000000000 58.933 > 1 16 Co 0.62500000000000 0.62500000000000 0.62500000000000 58.933 > 1 17 Co 0.37500000000000 0.37500000000000 0.12500000000000 58.933 > 1 18 Co 0.87500000000000 0.37500000000000 0.12500000000000 58.933 > 1 19 Co 0.37500000000000 0.87500000000000 0.12500000000000 58.933 > 1 20 Co 0.87500000000000 0.87500000000000 0.12500000000000 58.933 > 1 21 Co 0.37500000000000 0.37500000000000 0.62500000000000 58.933 > 1 22 Co 0.87500000000000 0.37500000000000 0.62500000000000 58.933 > 1 23 Co 0.37500000000000 0.87500000000000 0.62500000000000 58.933 > 1 24 Co 0.87500000000000 0.87500000000000 0.62500000000000 58.933 > 1 25 Co 0.37500000000000 0.12500000000000 0.37500000000000 58.933 > 1 26 Co 0.87500000000000 0.12500000000000 0.37500000000000 58.933 > 1 27 Co 0.37500000000000 0.62500000000000 0.37500000000000 58.933 > 1 28 Co 0.87500000000000 0.62500000000000 0.37500000000000 58.933 > 1 29 Co 0.37500000000000 0.12500000000000 0.87500000000000 58.933 > 1 30 Co 0.87500000000000 0.12500000000000 0.87500000000000 58.933 > 1 31 Co 0.37500000000000 0.62500000000000 0.87500000000000 58.933 > 1 32 Co 0.87500000000000 0.62500000000000 0.87500000000000 58.933 > 1 *33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 2 34 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 2 35 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 2 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 2 37 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 2 38 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 2 39 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 2 40 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 2 41 Zr 0.00000000000000 0.25000000000000 0.25000000000000 91.224 > 2 42 Zr 0.50000000000000 0.25000000000000 0.25000000000000 91.224 > 2 43 Zr 0.00000000000000 0.75000000000000 0.25000000000000 91.224 > 2 44 Zr 0.50000000000000 0.75000000000000 0.25000000000000 91.224 > 2 45 Zr 0.00000000000000 0.25000000000000 0.75000000000000 91.224 > 2 46 Zr 0.50000000000000 0.25000000000000 0.75000000000000 91.224 > 2 47 Zr 0.00000000000000 0.75000000000000 0.75000000000000 91.224 > 2 48 Zr 0.50000000000000 0.75000000000000 0.75000000000000 91.224 > 2 49 Zr 0.25000000000000 0.00000000000000 0.25000000000000 91.224 > 2 50 Zr 0.75000000000000 0.00000000000000 0.25000000000000 91.224 > 2 51 Zr 0.25000000000000 0.50000000000000 0.25000000000000 91.224 > 2 52 Zr 0.75000000000000 0.50000000000000 0.25000000000000 91.224 > 2 53 Zr 0.25000000000000 0.00000000000000 0.75000000000000 91.224 > 2 54 Zr 0.75000000000000 0.00000000000000 0.75000000000000 91.224 > 2 55 Zr 0.25000000000000 0.50000000000000 0.75000000000000 91.224 > 2 56 Zr 0.75000000000000 0.50000000000000 0.75000000000000 91.224 > 2 57 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 2 58 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 2 59 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 2 60 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 2 61 Zr 0.25000000000000 0.25000000000000 0.50000000000000 91.224 > 2 62 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 > 2 63 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 > 2 64 Zr 0.75000000000000 0.75000000000000 0.50000000000000 91.224 > 2 *65 Bi 0.25000000000000 0.00000000000000 0.00000000000000 208.980 > 3 66 Bi 0.75000000000000 0.00000000000000 0.00000000000000 208.980 > 3 67 Bi 0.25000000000000 0.50000000000000 0.00000000000000 208.980 > 3 68 Bi 0.75000000000000 0.50000000000000 0.00000000000000 208.980 > 3 69 Bi 0.25000000000000 0.00000000000000 0.50000000000000 208.980 > 3 70 Bi 0.75000000000000 0.00000000000000 0.50000000000000 208.980 > 3 71 Bi 0.25000000000000 0.50000000000000 0.50000000000000 208.980 > 3 72 Bi 0.75000000000000 0.50000000000000 0.50000000000000 208.980 > 3 73 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 3 74 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 3 75 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 3 76 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 3 77 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 3 78 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 3 79 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 3 80 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 3 81 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 3 82 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 3 83 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 3 84 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 3 85 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 3 86 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 3 87 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 3 88 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 3 89 Bi 0.00000000000000 0.25000000000000 0.00000000000000 208.980 > 3 90 Bi 0.50000000000000 0.25000000000000 0.00000000000000 208.980 > 3 91 Bi 0.00000000000000 0.75000000000000 0.00000000000000 208.980 > 3 92 Bi 0.50000000000000 0.75000000000000 0.00000000000000 208.980 > 3 93 Bi 0.00000000000000 0.25000000000000 0.50000000000000 208.980 > 3 94 Bi 0.50000000000000 0.25000000000000 0.50000000000000 208.980 > 3 95 Bi 0.00000000000000 0.75000000000000 0.50000000000000 208.980 > 3 96 Bi 0.50000000000000 0.75000000000000 0.50000000000000 208.980 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 19.9938526 0.0000000 0.0000000 0.0000000 19.9938526 0.0000000 0.0000000 0.0000000 19.9938526-------------------------- Born effective charges -------------------------- 1 Co -4.9782652 0.0000000 0.0000000 0.0000000 -4.9782652 0.0000000 0.0000000 0.0000000 -4.9782652 2 Zr 2.8492581 0.0000000 0.0000000 0.0000000 2.8492581 0.0000000 0.0000000 0.0000000 2.8492581 3 Bi 2.1290071 0.0000000 0.0000000 0.0000000 2.1290071 0.0000000 0.0000000 0.0000000 2.1290071----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.025Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:10:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:10:53]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.069353014999999 3.069353014999999 b 3.069353014999999 0.000000000000000 3.069353014999999 c 3.069353014999999 3.069353014999999 0.000000000000000Atomic positions (fractional): 1 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 2 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 3 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980-------------------------------- supercell ---------------------------------Lattice vectors: a 12.277412059999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.277412059999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.277412059999998Atomic positions (fractional): 1 Co 0.12500000000000 0.37500000000000 0.37500000000000 58.933 > 1 2 Co 0.62500000000000 0.37500000000000 0.37500000000000 58.933 > 1 3 Co 0.12500000000000 0.87500000000000 0.37500000000000 58.933 > 1 4 Co 0.62500000000000 0.87500000000000 0.37500000000000 58.933 > 1 5 Co 0.12500000000000 0.37500000000000 0.87500000000000 58.933 > 1 6 Co 0.62500000000000 0.37500000000000 0.87500000000000 58.933 > 1 7 Co 0.12500000000000 0.87500000000000 0.87500000000000 58.933 > 1 8 Co 0.62500000000000 0.87500000000000 0.87500000000000 58.933 > 1 9 Co 0.12500000000000 0.12500000000000 0.12500000000000 58.933 > 1 10 Co 0.62500000000000 0.12500000000000 0.12500000000000 58.933 > 1 11 Co 0.12500000000000 0.62500000000000 0.12500000000000 58.933 > 1 12 Co 0.62500000000000 0.62500000000000 0.12500000000000 58.933 > 1 13 Co 0.12500000000000 0.12500000000000 0.62500000000000 58.933 > 1 14 Co 0.62500000000000 0.12500000000000 0.62500000000000 58.933 > 1 15 Co 0.12500000000000 0.62500000000000 0.62500000000000 58.933 > 1 16 Co 0.62500000000000 0.62500000000000 0.62500000000000 58.933 > 1 17 Co 0.37500000000000 0.37500000000000 0.12500000000000 58.933 > 1 18 Co 0.87500000000000 0.37500000000000 0.12500000000000 58.933 > 1 19 Co 0.37500000000000 0.87500000000000 0.12500000000000 58.933 > 1 20 Co 0.87500000000000 0.87500000000000 0.12500000000000 58.933 > 1 21 Co 0.37500000000000 0.37500000000000 0.62500000000000 58.933 > 1 22 Co 0.87500000000000 0.37500000000000 0.62500000000000 58.933 > 1 23 Co 0.37500000000000 0.87500000000000 0.62500000000000 58.933 > 1 24 Co 0.87500000000000 0.87500000000000 0.62500000000000 58.933 > 1 25 Co 0.37500000000000 0.12500000000000 0.37500000000000 58.933 > 1 26 Co 0.87500000000000 0.12500000000000 0.37500000000000 58.933 > 1 27 Co 0.37500000000000 0.62500000000000 0.37500000000000 58.933 > 1 28 Co 0.87500000000000 0.62500000000000 0.37500000000000 58.933 > 1 29 Co 0.37500000000000 0.12500000000000 0.87500000000000 58.933 > 1 30 Co 0.87500000000000 0.12500000000000 0.87500000000000 58.933 > 1 31 Co 0.37500000000000 0.62500000000000 0.87500000000000 58.933 > 1 32 Co 0.87500000000000 0.62500000000000 0.87500000000000 58.933 > 1 33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 33 34 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 33 35 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 33 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 33 37 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 33 38 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 33 39 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 33 40 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 33 41 Zr 0.00000000000000 0.25000000000000 0.25000000000000 91.224 > 33 42 Zr 0.50000000000000 0.25000000000000 0.25000000000000 91.224 > 33 43 Zr 0.00000000000000 0.75000000000000 0.25000000000000 91.224 > 33 44 Zr 0.50000000000000 0.75000000000000 0.25000000000000 91.224 > 33 45 Zr 0.00000000000000 0.25000000000000 0.75000000000000 91.224 > 33 46 Zr 0.50000000000000 0.25000000000000 0.75000000000000 91.224 > 33 47 Zr 0.00000000000000 0.75000000000000 0.75000000000000 91.224 > 33 48 Zr 0.50000000000000 0.75000000000000 0.75000000000000 91.224 > 33 49 Zr 0.25000000000000 0.00000000000000 0.25000000000000 91.224 > 33 50 Zr 0.75000000000000 0.00000000000000 0.25000000000000 91.224 > 33 51 Zr 0.25000000000000 0.50000000000000 0.25000000000000 91.224 > 33 52 Zr 0.75000000000000 0.50000000000000 0.25000000000000 91.224 > 33 53 Zr 0.25000000000000 0.00000000000000 0.75000000000000 91.224 > 33 54 Zr 0.75000000000000 0.00000000000000 0.75000000000000 91.224 > 33 55 Zr 0.25000000000000 0.50000000000000 0.75000000000000 91.224 > 33 56 Zr 0.75000000000000 0.50000000000000 0.75000000000000 91.224 > 33 57 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 33 58 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 33 59 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 33 60 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 33 61 Zr 0.25000000000000 0.25000000000000 0.50000000000000 91.224 > 33 62 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 > 33 63 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 > 33 64 Zr 0.75000000000000 0.75000000000000 0.50000000000000 91.224 > 33 65 Bi 0.25000000000000 0.00000000000000 0.00000000000000 208.980 > 65 66 Bi 0.75000000000000 0.00000000000000 0.00000000000000 208.980 > 65 67 Bi 0.25000000000000 0.50000000000000 0.00000000000000 208.980 > 65 68 Bi 0.75000000000000 0.50000000000000 0.00000000000000 208.980 > 65 69 Bi 0.25000000000000 0.00000000000000 0.50000000000000 208.980 > 65 70 Bi 0.75000000000000 0.00000000000000 0.50000000000000 208.980 > 65 71 Bi 0.25000000000000 0.50000000000000 0.50000000000000 208.980 > 65 72 Bi 0.75000000000000 0.50000000000000 0.50000000000000 208.980 > 65 73 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 65 74 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 65 75 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 65 76 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 65 77 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 65 78 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 65 79 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 65 80 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 65 81 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 65 82 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 65 83 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 65 84 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 65 85 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 65 86 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 65 87 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 65 88 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 65 89 Bi 0.00000000000000 0.25000000000000 0.00000000000000 208.980 > 65 90 Bi 0.50000000000000 0.25000000000000 0.00000000000000 208.980 > 65 91 Bi 0.00000000000000 0.75000000000000 0.00000000000000 208.980 > 65 92 Bi 0.50000000000000 0.75000000000000 0.00000000000000 208.980 > 65 93 Bi 0.00000000000000 0.25000000000000 0.50000000000000 208.980 > 65 94 Bi 0.50000000000000 0.25000000000000 0.50000000000000 208.980 > 65 95 Bi 0.00000000000000 0.75000000000000 0.50000000000000 208.980 > 65 96 Bi 0.50000000000000 0.75000000000000 0.50000000000000 208.980 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 19.9938526 0.0000000 0.0000000 0.0000000 19.9938526 0.0000000 0.0000000 0.0000000 19.9938526-------------------------- Born effective charges -------------------------- 1 Co -4.9782652 0.0000000 0.0000000 0.0000000 -4.9782652 0.0000000 0.0000000 0.0000000 -4.9782652 2 Zr 2.8492581 0.0000000 0.0000000 0.0000000 2.8492581 0.0000000 0.0000000 0.0000000 2.8492581 3 Bi 2.1290071 0.0000000 0.0000000 0.0000000 2.1290071 0.0000000 0.0000000 0.0000000 2.1290071----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:10:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:10:55]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.069353014999999 3.069353014999999 b 3.069353014999999 0.000000000000000 3.069353014999999 c 3.069353014999999 3.069353014999999 0.000000000000000Atomic positions (fractional): 1 Co 0.25000000000000 0.25000000000000 0.25000000000000 58.933 2 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 3 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980-------------------------------- supercell ---------------------------------Lattice vectors: a 12.277412059999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.277412059999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.277412059999998Atomic positions (fractional): 1 Co 0.12500000000000 0.37500000000000 0.37500000000000 58.933 > 1 2 Co 0.62500000000000 0.37500000000000 0.37500000000000 58.933 > 1 3 Co 0.12500000000000 0.87500000000000 0.37500000000000 58.933 > 1 4 Co 0.62500000000000 0.87500000000000 0.37500000000000 58.933 > 1 5 Co 0.12500000000000 0.37500000000000 0.87500000000000 58.933 > 1 6 Co 0.62500000000000 0.37500000000000 0.87500000000000 58.933 > 1 7 Co 0.12500000000000 0.87500000000000 0.87500000000000 58.933 > 1 8 Co 0.62500000000000 0.87500000000000 0.87500000000000 58.933 > 1 9 Co 0.12500000000000 0.12500000000000 0.12500000000000 58.933 > 1 10 Co 0.62500000000000 0.12500000000000 0.12500000000000 58.933 > 1 11 Co 0.12500000000000 0.62500000000000 0.12500000000000 58.933 > 1 12 Co 0.62500000000000 0.62500000000000 0.12500000000000 58.933 > 1 13 Co 0.12500000000000 0.12500000000000 0.62500000000000 58.933 > 1 14 Co 0.62500000000000 0.12500000000000 0.62500000000000 58.933 > 1 15 Co 0.12500000000000 0.62500000000000 0.62500000000000 58.933 > 1 16 Co 0.62500000000000 0.62500000000000 0.62500000000000 58.933 > 1 17 Co 0.37500000000000 0.37500000000000 0.12500000000000 58.933 > 1 18 Co 0.87500000000000 0.37500000000000 0.12500000000000 58.933 > 1 19 Co 0.37500000000000 0.87500000000000 0.12500000000000 58.933 > 1 20 Co 0.87500000000000 0.87500000000000 0.12500000000000 58.933 > 1 21 Co 0.37500000000000 0.37500000000000 0.62500000000000 58.933 > 1 22 Co 0.87500000000000 0.37500000000000 0.62500000000000 58.933 > 1 23 Co 0.37500000000000 0.87500000000000 0.62500000000000 58.933 > 1 24 Co 0.87500000000000 0.87500000000000 0.62500000000000 58.933 > 1 25 Co 0.37500000000000 0.12500000000000 0.37500000000000 58.933 > 1 26 Co 0.87500000000000 0.12500000000000 0.37500000000000 58.933 > 1 27 Co 0.37500000000000 0.62500000000000 0.37500000000000 58.933 > 1 28 Co 0.87500000000000 0.62500000000000 0.37500000000000 58.933 > 1 29 Co 0.37500000000000 0.12500000000000 0.87500000000000 58.933 > 1 30 Co 0.87500000000000 0.12500000000000 0.87500000000000 58.933 > 1 31 Co 0.37500000000000 0.62500000000000 0.87500000000000 58.933 > 1 32 Co 0.87500000000000 0.62500000000000 0.87500000000000 58.933 > 1 33 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 33 34 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 33 35 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 33 36 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 33 37 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 33 38 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 33 39 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 33 40 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 33 41 Zr 0.00000000000000 0.25000000000000 0.25000000000000 91.224 > 33 42 Zr 0.50000000000000 0.25000000000000 0.25000000000000 91.224 > 33 43 Zr 0.00000000000000 0.75000000000000 0.25000000000000 91.224 > 33 44 Zr 0.50000000000000 0.75000000000000 0.25000000000000 91.224 > 33 45 Zr 0.00000000000000 0.25000000000000 0.75000000000000 91.224 > 33 46 Zr 0.50000000000000 0.25000000000000 0.75000000000000 91.224 > 33 47 Zr 0.00000000000000 0.75000000000000 0.75000000000000 91.224 > 33 48 Zr 0.50000000000000 0.75000000000000 0.75000000000000 91.224 > 33 49 Zr 0.25000000000000 0.00000000000000 0.25000000000000 91.224 > 33 50 Zr 0.75000000000000 0.00000000000000 0.25000000000000 91.224 > 33 51 Zr 0.25000000000000 0.50000000000000 0.25000000000000 91.224 > 33 52 Zr 0.75000000000000 0.50000000000000 0.25000000000000 91.224 > 33 53 Zr 0.25000000000000 0.00000000000000 0.75000000000000 91.224 > 33 54 Zr 0.75000000000000 0.00000000000000 0.75000000000000 91.224 > 33 55 Zr 0.25000000000000 0.50000000000000 0.75000000000000 91.224 > 33 56 Zr 0.75000000000000 0.50000000000000 0.75000000000000 91.224 > 33 57 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 33 58 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 33 59 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 33 60 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 33 61 Zr 0.25000000000000 0.25000000000000 0.50000000000000 91.224 > 33 62 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 > 33 63 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 > 33 64 Zr 0.75000000000000 0.75000000000000 0.50000000000000 91.224 > 33 65 Bi 0.25000000000000 0.00000000000000 0.00000000000000 208.980 > 65 66 Bi 0.75000000000000 0.00000000000000 0.00000000000000 208.980 > 65 67 Bi 0.25000000000000 0.50000000000000 0.00000000000000 208.980 > 65 68 Bi 0.75000000000000 0.50000000000000 0.00000000000000 208.980 > 65 69 Bi 0.25000000000000 0.00000000000000 0.50000000000000 208.980 > 65 70 Bi 0.75000000000000 0.00000000000000 0.50000000000000 208.980 > 65 71 Bi 0.25000000000000 0.50000000000000 0.50000000000000 208.980 > 65 72 Bi 0.75000000000000 0.50000000000000 0.50000000000000 208.980 > 65 73 Bi 0.25000000000000 0.25000000000000 0.25000000000000 208.980 > 65 74 Bi 0.75000000000000 0.25000000000000 0.25000000000000 208.980 > 65 75 Bi 0.25000000000000 0.75000000000000 0.25000000000000 208.980 > 65 76 Bi 0.75000000000000 0.75000000000000 0.25000000000000 208.980 > 65 77 Bi 0.25000000000000 0.25000000000000 0.75000000000000 208.980 > 65 78 Bi 0.75000000000000 0.25000000000000 0.75000000000000 208.980 > 65 79 Bi 0.25000000000000 0.75000000000000 0.75000000000000 208.980 > 65 80 Bi 0.75000000000000 0.75000000000000 0.75000000000000 208.980 > 65 81 Bi 0.00000000000000 0.00000000000000 0.25000000000000 208.980 > 65 82 Bi 0.50000000000000 0.00000000000000 0.25000000000000 208.980 > 65 83 Bi 0.00000000000000 0.50000000000000 0.25000000000000 208.980 > 65 84 Bi 0.50000000000000 0.50000000000000 0.25000000000000 208.980 > 65 85 Bi 0.00000000000000 0.00000000000000 0.75000000000000 208.980 > 65 86 Bi 0.50000000000000 0.00000000000000 0.75000000000000 208.980 > 65 87 Bi 0.00000000000000 0.50000000000000 0.75000000000000 208.980 > 65 88 Bi 0.50000000000000 0.50000000000000 0.75000000000000 208.980 > 65 89 Bi 0.00000000000000 0.25000000000000 0.00000000000000 208.980 > 65 90 Bi 0.50000000000000 0.25000000000000 0.00000000000000 208.980 > 65 91 Bi 0.00000000000000 0.75000000000000 0.00000000000000 208.980 > 65 92 Bi 0.50000000000000 0.75000000000000 0.00000000000000 208.980 > 65 93 Bi 0.00000000000000 0.25000000000000 0.50000000000000 208.980 > 65 94 Bi 0.50000000000000 0.25000000000000 0.50000000000000 208.980 > 65 95 Bi 0.00000000000000 0.75000000000000 0.50000000000000 208.980 > 65 96 Bi 0.50000000000000 0.75000000000000 0.50000000000000 208.980 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 19.9938526 0.0000000 0.0000000 0.0000000 19.9938526 0.0000000 0.0000000 0.0000000 19.9938526-------------------------- Born effective charges -------------------------- 1 Co -4.9782652 0.0000000 0.0000000 0.0000000 -4.9782652 0.0000000 0.0000000 0.0000000 -4.9782652 2 Zr 2.8492581 0.0000000 0.0000000 0.0000000 2.8492581 0.0000000 0.0000000 0.0000000 2.8492581 3 Bi 2.1290071 0.0000000 0.0000000 0.0000000 2.1290071 0.0000000 0.0000000 0.0000000 2.1290071----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xzy)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 14 14 14 ]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: 1.07, Number of G-points: 307, Lambda: 0.50Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/104) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 104Calculating 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 5.382 ( 0.000 0.000 -0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( -0.000 0.000 0.000) 0.000 6.655 ( 0.000 0.000 -0.000) 0.000 6.655 ( 0.000 0.000 -0.000) 0.000 6.655 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/104) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.569 ( -16.238 16.238 16.238) 28.125 0.569 ( -16.238 16.238 16.238) 28.125 0.914 ( -25.729 25.729 25.729) 44.564 5.368 ( 0.817 -0.817 -0.817) 1.415 5.368 ( 0.817 -0.817 -0.817) 1.415 5.400 ( 0.249 -0.249 -0.249) 0.431 6.644 ( 0.600 -0.600 -0.600) 1.039 6.644 ( 0.600 -0.600 -0.600) 1.039 8.007 ( 0.943 -0.943 -0.943) 1.634======================= Grid point 2 (3/104) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.131 ( -15.936 15.936 15.936) 27.602 1.131 ( -15.936 15.936 15.936) 27.602 1.781 ( -23.701 23.701 23.701) 41.051 5.325 ( 1.694 -1.694 -1.694) 2.935 5.325 ( 1.694 -1.694 -1.694) 2.935 5.388 ( 0.339 -0.339 -0.339) 0.587 6.612 ( 1.231 -1.231 -1.231) 2.132 6.612 ( 1.231 -1.231 -1.231) 2.132 7.955 ( 2.085 -2.085 -2.085) 3.612======================= Grid point 3 (4/104) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( -15.253 15.253 15.253) 26.419 1.677 ( -15.253 15.253 15.253) 26.419 2.552 ( -20.234 20.234 20.234) 35.046 5.249 ( 2.625 -2.625 -2.625) 4.547 5.249 ( 2.625 -2.625 -2.625) 4.547 5.382 ( -0.117 0.117 0.117) 0.203 6.559 ( 1.835 -1.835 -1.835) 3.179 6.559 ( 1.835 -1.835 -1.835) 3.179 7.858 ( 3.469 -3.469 -3.469) 6.008======================= Grid point 4 (5/104) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.188 ( -13.917 13.917 13.917) 24.105 2.188 ( -13.917 13.917 13.917) 24.105 3.174 ( -15.143 15.143 15.143) 26.229 5.142 ( 3.486 -3.486 -3.486) 6.038 5.142 ( 3.486 -3.486 -3.486) 6.038 5.410 ( -1.700 1.700 1.700) 2.945 6.487 ( 2.209 -2.209 -2.209) 3.826 6.487 ( 2.209 -2.209 -2.209) 3.826 7.712 ( 4.865 -4.865 -4.865) 8.427======================= Grid point 5 (6/104) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.635 ( -11.438 11.438 11.438) 19.811 2.635 ( -11.438 11.438 11.438) 19.811 3.595 ( -8.888 8.888 8.888) 15.394 5.011 ( 3.895 -3.895 -3.895) 6.747 5.011 ( 3.895 -3.895 -3.895) 6.747 5.511 ( -4.046 4.046 4.046) 7.008 6.410 ( 2.069 -2.069 -2.069) 3.583 6.410 ( 2.069 -2.069 -2.069) 3.583 7.526 ( 5.619 -5.619 -5.619) 9.732======================= Grid point 6 (7/104) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.964 ( -6.944 6.944 6.944) 12.027 2.964 ( -6.944 6.944 6.944) 12.027 3.806 ( -3.529 3.529 3.529) 6.112 4.886 ( 2.961 -2.961 -2.961) 5.128 4.886 ( 2.961 -2.961 -2.961) 5.128 5.667 ( -4.215 4.215 4.215) 7.301 6.350 ( 1.269 -1.269 -1.269) 2.198 6.350 ( 1.269 -1.269 -1.269) 2.198 7.343 ( 4.383 -4.383 -4.383) 7.592======================= Grid point 7 (8/104) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.090 ( -0.000 0.000 0.000) 0.000 3.090 ( -0.000 0.000 0.000) 0.000 3.864 ( 0.000 -0.000 -0.000) 0.000 4.829 ( -0.000 0.000 0.000) 0.000 4.829 ( -0.000 0.000 0.000) 0.000 5.751 ( -0.000 0.000 0.000) 0.000 6.327 ( -0.000 0.000 0.000) 0.000 6.327 ( -0.000 0.000 0.000) 0.000 7.259 ( -0.000 0.000 0.000) 0.000======================= Grid point 16 (9/104) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.538 ( -0.000 0.000 22.593) 22.593 0.538 ( -0.000 0.000 22.593) 22.593 1.173 ( -0.000 0.000 49.638) 49.638 5.303 ( 0.000 -0.000 -8.559) 8.559 5.404 ( -0.000 0.000 1.826) 1.826 5.404 ( -0.000 0.000 1.826) 1.826 6.634 ( 0.000 -0.000 -1.754) 1.754 6.634 ( 0.000 -0.000 -1.754) 1.754 8.023 ( 0.000 -0.000 -0.056) 0.056======================= Grid point 17 (10/104) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( -11.322 11.322 18.284) 24.304 1.000 ( -14.750 14.750 17.893) 27.482 1.831 ( -7.875 7.875 44.355) 45.732 5.192 ( -0.931 0.931 -11.964) 12.037 5.410 ( 1.705 -1.705 2.507) 3.479 5.428 ( 0.341 -0.341 2.459) 2.505 6.603 ( 0.474 -0.474 -2.592) 2.677 6.611 ( 0.024 -0.024 -2.468) 2.468 7.992 ( 2.233 -2.233 -0.579) 3.210======================= Grid point 18 (11/104) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( -14.387 14.387 14.465) 24.965 1.559 ( -15.781 15.781 16.044) 27.487 2.520 ( -10.369 10.369 35.774) 38.662 5.072 ( -2.004 2.004 -14.305) 14.583 5.382 ( 3.488 -3.488 2.877) 5.710 5.445 ( 1.220 -1.220 3.653) 4.040 6.552 ( 0.959 -0.959 -3.356) 3.619 6.572 ( 0.719 -0.719 -2.841) 3.018 7.908 ( 3.675 -3.675 -2.025) 5.578======================= Grid point 19 (12/104) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.930 ( -15.025 15.025 11.531) 24.175 2.095 ( -14.525 14.525 15.080) 25.483 3.112 ( -9.512 9.512 24.833) 28.243 4.960 ( -2.672 2.672 -13.729) 14.240 5.312 ( 5.308 -5.308 2.731) 7.988 5.465 ( 1.223 -1.223 5.127) 5.411 6.483 ( 1.309 -1.309 -3.840) 4.263 6.513 ( 1.383 -1.383 -2.793) 3.410 7.773 ( 4.969 -4.969 -3.909) 8.041======================= Grid point 20 (13/104) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( -14.164 14.164 8.824) 21.889 2.573 ( -11.953 11.953 13.256) 21.482 3.512 ( -6.998 6.998 10.113) 14.150 4.889 ( -2.089 2.089 -7.720) 8.267 5.197 ( 6.861 -6.861 1.841) 9.876 5.519 ( -0.465 0.465 6.025) 6.061 6.407 ( 1.281 -1.281 -3.698) 4.118 6.450 ( 1.650 -1.650 -1.445) 2.745 7.589 ( 5.825 -5.825 -5.716) 10.027======================= Grid point 21 (14/104) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.780 ( -11.432 11.432 6.053) 17.264 2.934 ( -7.327 7.327 8.836) 13.617 3.681 ( -5.696 5.696 -4.596) 9.274 4.880 ( 0.292 -0.292 2.543) 2.577 5.041 ( 7.313 -7.313 0.226) 10.345 5.618 ( -2.633 2.633 3.642) 5.209 6.345 ( 0.705 -0.705 -2.693) 2.872 6.416 ( 1.712 -1.712 2.584) 3.541 7.384 ( 5.094 -5.094 -6.642) 9.799======================= Grid point 22 (15/104) =======================q-point: ( 0.50 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.040 ( -5.663 5.663 3.020) 8.559 3.077 ( -0.602 0.602 -1.522) 1.744 3.727 ( -6.022 6.022 -8.999) 12.390 4.882 ( 5.104 -5.104 -1.511) 7.375 4.930 ( 2.178 -2.178 10.670) 11.105 5.691 ( -2.364 2.364 -2.309) 4.063 6.317 ( -0.303 0.303 -1.054) 1.138 6.424 ( 2.978 -2.978 6.922) 8.103 7.237 ( 0.784 -0.784 -4.706) 4.835======================= Grid point 23 (16/104) =======================q-point: (-0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.940 ( 4.266 -4.266 -12.883) 14.225 3.086 ( 3.358 -3.358 -0.335) 4.760 3.751 ( -2.823 2.823 -6.154) 7.335 4.798 ( -0.327 0.327 -2.464) 2.507 5.018 ( 2.168 -2.168 12.440) 12.812 5.668 ( 0.517 -0.517 -4.807) 4.862 6.335 ( -1.390 1.390 0.596) 2.054 6.415 ( 3.696 -3.696 5.384) 7.504 7.267 ( -4.932 4.932 0.853) 7.027======================= Grid point 24 (17/104) =======================q-point: (-0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.617 ( 7.288 -7.288 -18.229) 20.941 2.884 ( 11.618 -11.618 -3.275) 16.754 3.674 ( 4.409 -4.409 -5.457) 8.286 4.838 ( -5.185 5.185 -2.604) 7.781 5.101 ( 0.779 -0.779 7.337) 7.419 5.582 ( 3.448 -3.448 -0.502) 4.903 6.391 ( -2.162 2.162 1.691) 3.494 6.406 ( 0.621 -0.621 2.609) 2.753 7.442 ( -6.694 6.694 4.122) 10.326======================= Grid point 25 (18/104) =======================q-point: (-0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.195 ( 9.769 -9.769 -19.613) 23.990 2.502 ( 16.443 -16.443 -4.959) 23.777 3.395 ( 13.458 -13.458 -6.995) 20.278 4.955 ( -6.865 6.865 -2.373) 9.994 5.154 ( -1.567 1.567 0.798) 2.355 5.521 ( 4.143 -4.143 5.308) 7.906 6.446 ( -1.839 1.839 1.327) 2.919 6.468 ( -2.382 2.382 2.004) 3.920 7.643 ( -5.964 5.964 4.299) 9.467======================= Grid point 26 (19/104) =======================q-point: (-0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( 11.985 -11.985 -18.467) 25.066 2.026 ( 18.975 -18.975 -5.251) 27.343 2.896 ( 21.389 -21.389 -8.156) 31.328 5.088 ( -6.471 6.471 -1.810) 9.329 5.206 ( -3.239 3.239 -1.358) 4.778 5.499 ( 3.717 -3.717 5.969) 7.953 6.511 ( -2.483 2.483 0.648) 3.571 6.542 ( -2.088 2.088 1.648) 3.382 7.809 ( -4.464 4.464 3.234) 7.094======================= Grid point 27 (20/104) =======================q-point: (-0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 14.175 -14.175 -13.944) 24.419 1.511 ( 20.431 -20.431 -3.965) 29.165 2.237 ( 27.196 -27.196 -6.680) 39.037 5.208 ( -5.145 5.145 -0.970) 7.341 5.271 ( -3.426 3.426 -0.981) 4.943 5.476 ( 2.994 -2.994 3.302) 5.369 6.570 ( -2.204 2.204 0.122) 3.119 6.600 ( -1.527 1.527 0.895) 2.337 7.925 ( -2.922 2.922 1.788) 4.502======================= Grid point 28 (21/104) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( 16.112 -16.112 0.000) 22.785 0.997 ( 21.250 -21.250 0.000) 30.052 1.510 ( 30.949 -30.949 0.000) 43.769 5.303 ( -3.459 3.459 0.000) 4.892 5.337 ( -2.665 2.665 0.000) 3.768 5.435 ( 2.134 -2.134 0.000) 3.019 6.615 ( -1.615 1.615 0.000) 2.284 6.633 ( -0.948 0.948 0.000) 1.341 7.988 ( -1.655 1.655 0.000) 2.341======================= Grid point 31 (22/104) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.041 ( -0.000 0.000 20.437) 20.437 1.041 ( -0.000 0.000 20.437) 20.437 2.287 ( -0.000 0.000 45.375) 45.375 5.022 ( 0.000 -0.000 -14.898) 14.898 5.462 ( -0.000 0.000 2.943) 2.943 5.462 ( -0.000 0.000 2.943) 2.943 6.575 ( 0.000 -0.000 -3.308) 3.308 6.575 ( 0.000 -0.000 -3.308) 3.308 8.016 ( 0.000 -0.000 -0.718) 0.718======================= Grid point 32 (23/104) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( -7.622 7.622 17.578) 20.619 1.412 ( -11.272 11.272 17.087) 23.369 2.823 ( -2.874 2.874 38.846) 39.058 4.858 ( -1.259 1.259 -15.166) 15.270 5.477 ( 1.737 -1.737 3.049) 3.916 5.499 ( -0.011 0.011 3.360) 3.360 6.526 ( 0.510 -0.510 -3.929) 3.994 6.535 ( -0.118 0.118 -3.993) 3.997 7.969 ( 2.817 -2.817 -1.573) 4.283======================= Grid point 33 (24/104) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.771 ( -11.203 11.203 14.022) 21.157 1.904 ( -14.835 14.835 13.641) 25.025 3.274 ( -2.992 2.992 24.653) 25.013 4.752 ( -2.679 2.679 -9.464) 10.194 5.449 ( 3.648 -3.648 2.666) 5.807 5.542 ( 0.193 -0.193 4.539) 4.547 6.461 ( 0.936 -0.936 -4.329) 4.527 6.485 ( 0.103 -0.103 -4.426) 4.429 7.851 ( 4.928 -4.928 -3.083) 7.621======================= Grid point 34 (25/104) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.193 ( -12.417 12.417 10.778) 20.604 2.394 ( -14.638 14.638 10.814) 23.356 3.494 ( -2.080 2.080 2.579) 3.912 4.788 ( -3.213 3.213 3.752) 5.892 5.365 ( 5.735 -5.735 1.586) 8.264 5.597 ( 0.397 -0.397 6.082) 6.107 6.387 ( 1.012 -1.012 -4.211) 4.448 6.436 ( -0.272 0.272 -3.546) 3.566 7.671 ( 6.422 -6.422 -5.002) 10.369======================= Grid point 35 (26/104) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.587 ( -11.841 11.841 7.840) 18.491 2.812 ( -11.340 11.340 7.338) 17.637 3.471 ( -2.994 2.994 -13.362) 14.017 4.952 ( -1.517 1.517 13.024) 13.199 5.217 ( 7.578 -7.578 -0.222) 10.720 5.651 ( 0.909 -0.909 4.757) 4.927 6.323 ( 0.526 -0.526 -3.311) 3.393 6.440 ( -1.823 1.823 0.946) 2.747 7.443 ( 6.908 -6.908 -6.895) 11.957======================= Grid point 36 (27/104) =======================q-point: ( 0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.911 ( -9.089 9.089 5.092) 13.826 3.012 ( -2.191 2.191 -4.725) 5.651 3.431 ( -8.462 8.462 -11.086) 16.314 5.017 ( 8.011 -8.011 -2.215) 11.543 5.131 ( 1.163 -1.163 16.137) 16.220 5.652 ( 1.013 -1.013 -0.403) 1.489 6.291 ( -0.426 0.426 -1.821) 1.918 6.540 ( -1.584 1.584 7.407) 7.739 7.214 ( 4.349 -4.349 -7.912) 10.021======================= Grid point 37 (28/104) =======================q-point: (-0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.852 ( 2.746 -2.746 -16.528) 16.978 3.102 ( -2.946 2.946 2.335) 4.776 3.566 ( -7.772 7.772 -3.215) 11.452 4.822 ( 5.205 -5.205 -3.369) 8.095 5.248 ( 4.222 -4.222 13.260) 14.542 5.625 ( -0.299 0.299 -0.976) 1.063 6.302 ( -1.522 1.522 -0.327) 2.177 6.595 ( 4.909 -4.909 5.661) 8.958 7.137 ( -4.632 4.632 -3.128) 7.259======================= Grid point 38 (29/104) =======================q-point: (-0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 5.292 -5.292 -17.889) 19.391 3.077 ( 6.272 -6.272 -0.409) 8.880 3.658 ( -2.044 2.044 -2.031) 3.533 4.730 ( -0.842 0.842 -3.044) 3.268 5.231 ( 4.813 -4.813 3.369) 7.595 5.654 ( 0.812 -0.812 5.467) 5.587 6.351 ( -2.415 2.415 0.683) 3.483 6.496 ( 4.779 -4.779 0.871) 6.815 7.306 ( -8.257 8.257 2.404) 11.922======================= Grid point 39 (30/104) =======================q-point: (-0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.200 ( 8.212 -8.212 -15.322) 19.226 2.819 ( 13.852 -13.852 -2.079) 19.700 3.585 ( 6.691 -6.691 -2.292) 9.737 4.781 ( -5.511 5.511 -2.015) 8.050 5.153 ( 2.118 -2.118 -1.076) 3.183 5.678 ( 3.380 -3.380 6.305) 7.912 6.424 ( -2.835 2.835 1.013) 4.135 6.441 ( 0.485 -0.485 0.338) 0.765 7.527 ( -7.632 7.632 2.883) 11.172======================= Grid point 40 (31/104) =======================q-point: (-0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.825 ( 11.233 -11.233 -9.659) 18.591 2.419 ( 17.945 -17.945 -1.937) 25.451 3.287 ( 16.314 -16.314 -2.318) 23.188 4.913 ( -6.935 6.935 -0.999) 9.858 5.132 ( -1.422 1.422 -1.073) 2.279 5.645 ( 4.069 -4.069 3.412) 6.690 6.466 ( -1.812 1.812 0.380) 2.591 6.500 ( -2.704 2.704 0.716) 3.891 7.716 ( -6.148 6.148 1.701) 8.859======================= Grid point 41 (32/104) =======================q-point: (-0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( 13.716 -13.716 0.000) 19.397 1.962 ( 19.904 -19.904 0.000) 28.149 2.801 ( 23.469 -23.469 0.000) 33.191 5.066 ( -6.476 6.476 0.000) 9.159 5.184 ( -3.288 3.288 0.000) 4.649 5.574 ( 3.694 -3.694 0.000) 5.224 6.518 ( -2.317 2.317 0.000) 3.277 6.562 ( -2.177 2.177 0.000) 3.078 7.850 ( -4.482 4.482 0.000) 6.339======================= Grid point 46 (33/104) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.482 ( -0.000 0.000 17.339) 17.339 1.482 ( -0.000 0.000 17.339) 17.339 3.211 ( -0.000 0.000 30.372) 30.372 4.686 ( 0.000 -0.000 -10.131) 10.131 5.532 ( -0.000 0.000 2.899) 2.899 5.532 ( -0.000 0.000 2.899) 2.899 6.484 ( 0.000 -0.000 -4.299) 4.299 6.484 ( 0.000 -0.000 -4.299) 4.299 7.981 ( 0.000 -0.000 -2.450) 2.450======================= Grid point 47 (34/104) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( -5.732 5.732 14.826) 16.897 1.781 ( -8.856 8.856 14.432) 19.109 3.453 ( -0.143 0.143 8.406) 8.409 4.670 ( -1.408 1.408 6.116) 6.432 5.542 ( 1.848 -1.848 2.335) 3.505 5.576 ( -0.915 0.915 3.094) 3.354 6.427 ( 0.545 -0.545 -4.442) 4.508 6.432 ( 0.097 -0.097 -4.642) 4.644 7.909 ( 3.055 -3.055 -3.777) 5.738======================= Grid point 48 (35/104) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.073 ( -9.076 9.076 11.699) 17.367 2.189 ( -12.866 12.866 10.705) 21.110 3.419 ( -0.072 0.072 -12.129) 12.129 4.869 ( -1.337 1.337 19.487) 19.578 5.496 ( 4.017 -4.017 1.243) 5.815 5.652 ( -1.556 1.556 4.960) 5.426 6.359 ( 0.852 -0.852 -4.208) 4.377 6.376 ( -0.255 0.255 -4.733) 4.747 7.755 ( 5.523 -5.523 -5.357) 9.471======================= Grid point 49 (36/104) =======================q-point: ( 0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.422 ( -10.469 10.469 8.688) 17.166 2.600 ( -13.095 13.095 6.800) 19.728 3.232 ( -0.954 0.954 -19.926) 19.972 5.127 ( -0.258 0.258 20.490) 20.493 5.379 ( 6.481 -6.481 -0.388) 9.174 5.739 ( 0.579 -0.579 5.916) 5.973 6.296 ( 0.581 -0.581 -3.391) 3.489 6.365 ( -3.251 3.251 -2.172) 5.084 7.533 ( 7.235 -7.235 -6.948) 12.368======================= Grid point 50 (37/104) =======================q-point: ( 0.50 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.750 ( -10.074 10.074 5.980) 15.450 2.861 ( -4.043 4.043 -8.245) 10.033 3.104 ( -8.882 8.882 -9.690) 15.864 5.188 ( 8.531 -8.531 -2.121) 12.250 5.353 ( 0.463 -0.463 18.747) 18.758 5.726 ( 4.174 -4.174 1.732) 6.151 6.259 ( -0.258 0.258 -2.113) 2.144 6.500 ( -6.896 6.896 3.832) 10.478 7.267 ( 7.701 -7.701 -8.173) 13.617======================= Grid point 51 (38/104) =======================q-point: (-0.43 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.689 ( 0.892 -0.892 -17.960) 18.004 3.013 ( -7.337 7.337 3.565) 10.972 3.330 ( -10.676 10.676 -0.344) 15.102 4.950 ( 8.701 -8.701 -3.132) 12.697 5.503 ( 5.067 -5.067 11.403) 13.468 5.654 ( 1.144 -1.144 4.231) 4.529 6.261 ( -1.327 1.327 -0.852) 2.061 6.701 ( -2.899 2.899 4.628) 6.182 7.030 ( 2.278 -2.278 -6.900) 7.615======================= Grid point 53 (39/104) =======================q-point: (-0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.454 ( 2.770 -2.770 -14.673) 15.187 3.146 ( -0.956 0.956 1.363) 1.920 3.537 ( -7.086 7.086 -0.286) 10.026 4.745 ( 5.147 -5.147 -2.780) 7.791 5.390 ( 6.992 -6.992 0.110) 9.889 5.766 ( 0.485 -0.485 11.013) 11.034 6.299 ( -2.303 2.303 0.002) 3.257 6.617 ( 6.295 -6.295 -3.403) 9.530 7.124 ( -8.927 8.927 1.561) 12.721======================= Grid point 54 (40/104) =======================q-point: (-0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.222 ( 5.570 -5.570 -8.397) 11.513 3.069 ( 8.060 -8.060 -0.179) 11.399 3.634 ( -1.147 1.147 -0.355) 1.660 4.675 ( -1.307 1.307 -1.348) 2.287 5.233 ( 5.601 -5.601 -0.865) 7.968 5.826 ( 3.163 -3.163 5.762) 7.295 6.363 ( -2.932 2.932 0.285) 4.156 6.471 ( 2.821 -2.821 -1.800) 4.377 7.358 ( -8.979 8.979 1.476) 12.783======================= Grid point 55 (41/104) =======================q-point: (-0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 8.750 -8.750 0.000) 12.374 2.794 ( 14.707 -14.707 0.000) 20.798 3.560 ( 7.661 -7.661 0.000) 10.835 4.756 ( -5.676 5.676 0.000) 8.028 5.132 ( 2.256 -2.256 0.000) 3.190 5.765 ( 4.319 -4.319 0.000) 6.107 6.436 ( -3.056 3.056 0.000) 4.321 6.440 ( -0.394 0.394 0.000) 0.557 7.563 ( -7.781 7.781 0.000) 11.004======================= Grid point 62 (42/104) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.844 ( -0.000 0.000 13.682) 13.682 1.844 ( -0.000 0.000 13.682) 13.682 3.423 ( 0.000 -0.000 -12.194) 12.194 4.841 ( -0.000 0.000 23.848) 23.848 5.587 ( -0.000 0.000 1.673) 1.673 5.587 ( -0.000 0.000 1.673) 1.673 6.383 ( 0.000 -0.000 -4.217) 4.217 6.383 ( 0.000 -0.000 -4.217) 4.217 7.893 ( 0.000 -0.000 -5.261) 5.261======================= Grid point 63 (43/104) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( -4.653 4.653 11.275) 13.055 2.077 ( -7.112 7.112 10.864) 14.804 3.219 ( -0.007 0.007 -20.915) 20.915 5.148 ( 0.878 -0.878 27.474) 27.502 5.578 ( 2.048 -2.048 0.689) 2.976 5.640 ( -2.956 2.956 2.754) 5.006 6.329 ( 0.560 -0.560 -4.015) 4.093 6.330 ( 0.570 -0.570 -3.713) 3.799 7.786 ( 3.053 -3.053 -6.834) 8.084======================= Grid point 64 (44/104) =======================q-point: ( 0.43 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( -7.729 7.729 8.462) 13.824 2.396 ( -10.732 10.732 7.009) 16.717 2.967 ( -0.499 0.499 -22.315) 22.326 5.394 ( 1.822 -1.822 20.304) 20.467 5.504 ( 4.544 -4.544 -0.515) 6.446 5.792 ( -3.131 3.131 8.288) 9.397 6.274 ( 0.724 -0.724 -2.922) 3.097 6.278 ( -0.803 0.803 -3.240) 3.433 7.598 ( 5.534 -5.534 -8.128) 11.283======================= Grid point 65 (45/104) =======================q-point: ( 0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.591 ( -9.217 9.217 5.748) 14.246 2.653 ( -4.351 4.351 -9.617) 11.417 2.804 ( -8.360 8.360 -7.041) 13.760 5.353 ( 7.300 -7.300 -1.621) 10.450 5.571 ( 0.225 -0.225 15.385) 15.389 5.865 ( 4.426 -4.426 4.779) 7.875 6.234 ( 0.184 -0.184 -1.898) 1.915 6.360 ( -6.973 6.973 2.329) 10.132 7.349 ( 7.206 -7.206 -8.653) 13.368======================= Grid point 66 (46/104) =======================q-point: ( 0.57 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.499 ( -0.269 0.269 -14.940) 14.945 2.860 ( -9.007 9.007 3.338) 13.168 3.068 ( -11.856 11.856 0.745) 16.784 5.134 ( 9.324 -9.324 -2.076) 13.348 5.725 ( 3.969 -3.969 5.617) 7.940 5.769 ( 2.702 -2.702 8.575) 9.388 6.225 ( -0.787 0.787 -0.907) 1.435 6.586 ( -8.203 8.203 2.824) 11.940 7.080 ( 7.232 -7.232 -7.160) 12.485======================= Grid point 67 (47/104) =======================q-point: (-0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.357 ( 0.744 -0.744 -8.316) 8.382 3.071 ( -6.405 6.405 1.328) 9.155 3.332 ( -10.200 10.200 0.127) 14.426 4.892 ( 9.108 -9.108 -1.477) 12.965 5.561 ( 7.812 -7.812 -0.282) 11.052 5.901 ( 0.025 -0.025 8.996) 8.996 6.249 ( -1.789 1.789 -0.224) 2.541 6.683 ( 2.295 -2.295 -4.095) 5.226 6.966 ( -4.241 4.241 0.473) 6.017======================= Grid point 68 (48/104) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.269 ( 2.773 -2.773 0.000) 3.921 3.163 ( -0.201 0.201 0.000) 0.285 3.535 ( -6.877 6.877 0.000) 9.726 4.710 ( 5.077 -5.077 0.000) 7.180 5.381 ( 7.278 -7.278 0.000) 10.293 5.932 ( 2.117 -2.117 0.000) 2.993 6.299 ( -2.563 2.563 0.000) 3.625 6.544 ( 4.882 -4.882 0.000) 6.905 7.152 ( -9.150 9.150 0.000) 12.940======================= Grid point 77 (49/104) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 240Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.115 ( -0.000 0.000 9.596) 9.596 2.115 ( -0.000 0.000 9.596) 9.596 2.958 ( 0.000 -0.000 -22.950) 22.950 5.506 ( -0.000 0.000 29.164) 29.164 5.606 ( 0.000 -0.000 -0.028) 0.028 5.606 ( 0.000 -0.000 -0.028) 0.028 6.298 ( 0.000 -0.000 -2.933) 2.933 6.298 ( 0.000 -0.000 -2.933) 2.933 7.733 ( 0.000 -0.000 -8.489) 8.489======================= Grid point 78 (50/104) =======================q-point: ( 0.43 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.262 ( -4.050 4.050 7.155) 9.165 2.282 ( -5.708 5.708 6.712) 10.498 2.703 ( -0.325 0.325 -20.898) 20.903 5.576 ( 2.271 -2.271 -0.688) 3.284 5.593 ( 0.625 -0.625 4.295) 4.385 5.865 ( -2.619 2.619 21.203) 21.524 6.255 ( 0.963 -0.963 -2.138) 2.535 6.261 ( 0.594 -0.594 -2.108) 2.269 7.593 ( 2.848 -2.848 -9.532) 10.348======================= Grid point 79 (51/104) =======================q-point: ( 0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.459 ( -2.418 2.418 -9.478) 10.076 2.461 ( -7.000 7.000 4.508) 10.878 2.558 ( -7.510 7.510 -3.000) 11.037 5.482 ( 5.003 -5.003 -1.059) 7.154 5.667 ( -2.344 2.344 4.748) 5.791 6.046 ( 4.310 -4.310 7.946) 10.015 6.225 ( 0.639 -0.639 -1.309) 1.590 6.278 ( -3.600 3.600 5.972) 7.848 7.389 ( 5.085 -5.085 -9.103) 11.600======================= Grid point 80 (52/104) =======================q-point: ( 0.57 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.349 ( -0.602 0.602 -8.432) 8.475 2.683 ( -8.627 8.627 2.040) 12.369 2.806 ( -11.234 11.234 0.867) 15.910 5.320 ( 7.821 -7.821 -0.895) 11.096 5.791 ( -2.739 2.739 3.975) 5.550 5.949 ( 6.332 -6.332 2.022) 9.181 6.206 ( -0.020 0.020 -0.564) 0.564 6.466 ( -5.228 5.228 4.888) 8.864 7.162 ( 6.387 -6.387 -5.854) 10.764======================= Grid point 81 (53/104) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 427Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.311 ( -0.326 0.326 0.000) 0.460 2.899 ( -8.660 8.660 0.000) 12.247 3.077 ( -11.497 11.497 0.000) 16.259 5.108 ( 9.630 -9.630 0.000) 13.619 5.740 ( 7.284 -7.284 0.000) 10.302 5.936 ( -1.601 1.601 0.000) 2.265 6.215 ( -0.961 0.961 0.000) 1.359 6.616 ( -5.152 5.152 0.000) 7.286 6.985 ( 5.141 -5.141 0.000) 7.270======================= Grid point 92 (54/104) =======================q-point: ( 0.43 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.286 ( -0.000 0.000 5.012) 5.012 2.286 ( -0.000 0.000 5.012) 5.012 2.479 ( 0.000 -0.000 -16.263) 16.263 5.594 ( 0.000 -0.000 -0.749) 0.749 5.594 ( 0.000 -0.000 -0.749) 0.749 6.107 ( -0.000 0.000 21.058) 21.058 6.249 ( 0.000 -0.000 -1.290) 1.290 6.249 ( 0.000 -0.000 -1.290) 1.290 7.512 ( 0.000 -0.000 -9.693) 9.693======================= Grid point 93 (55/104) =======================q-point: ( 0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.327 ( -0.208 0.208 -7.713) 7.719 2.375 ( -3.783 3.783 2.475) 5.894 2.398 ( -5.161 5.161 1.128) 7.385 5.559 ( 2.414 -2.414 -0.535) 3.455 5.620 ( -2.743 2.743 0.081) 3.881 6.197 ( 3.285 -3.285 0.907) 4.734 6.230 ( 0.621 -0.621 -0.616) 1.073 6.326 ( -1.395 1.395 10.532) 10.715 7.381 ( 2.567 -2.567 -6.793) 7.702======================= Grid point 94 (56/104) =======================q-point: (-0.43 -0.57 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 428Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.286 ( -0.467 0.467 0.000) 0.661 2.514 ( -6.775 6.775 0.000) 9.581 2.574 ( -8.946 8.946 0.000) 12.652 5.467 ( 5.181 -5.181 0.000) 7.327 5.714 ( -4.712 4.712 0.000) 6.664 6.099 ( 5.411 -5.411 0.000) 7.652 6.211 ( 0.618 -0.618 0.000) 0.873 6.426 ( -2.091 2.091 0.000) 2.956 7.254 ( 4.699 -4.699 0.000) 6.645======================= Grid point 110 (57/104) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.278 ( -0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 6.235 ( -0.000 0.000 0.000) 0.000 6.235 ( -0.000 0.000 0.000) 0.000 6.384 ( 0.000 -0.000 -0.000) 0.000 7.368 ( -0.000 0.000 0.000) 0.000======================= Grid point 236 (58/104) =======================q-point: ( 0.21 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( -0.000 10.584 17.856) 20.757 1.406 ( -0.000 25.183 16.095) 29.887 2.402 ( -0.000 10.406 40.494) 41.810 5.047 ( 0.000 2.036 -14.578) 14.720 5.382 ( 0.000 -7.071 3.176) 7.752 5.497 ( -0.000 2.714 3.059) 4.089 6.560 ( 0.000 -1.245 -3.149) 3.387 6.582 ( 0.000 0.192 -3.322) 3.328 7.956 ( 0.000 -4.323 -1.360) 4.531======================= Grid point 237 (59/104) =======================q-point: ( 0.29 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( -10.994 10.577 14.658) 21.156 1.903 ( -3.719 24.903 14.494) 29.053 2.967 ( -3.039 9.895 31.385) 33.048 4.911 ( -1.220 2.931 -14.471) 14.815 5.328 ( -0.734 -9.810 3.922) 10.591 5.554 ( 2.985 3.522 3.551) 5.825 6.502 ( 0.366 -1.375 -3.663) 3.929 6.536 ( 0.557 -0.430 -3.733) 3.799 7.859 ( 2.104 -5.948 -2.886) 6.938======================= Grid point 238 (60/104) =======================q-point: ( 0.36 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.993 ( -16.186 9.274 11.266) 21.792 2.390 ( -4.835 22.167 12.902) 26.100 3.392 ( -3.284 7.313 16.419) 18.272 4.824 ( -2.466 2.510 -8.753) 9.433 5.265 ( -0.225 -9.822 4.155) 10.667 5.594 ( 4.942 3.489 4.229) 7.381 6.438 ( 0.944 -0.663 -3.759) 3.932 6.476 ( 0.783 -1.078 -3.282) 3.542 7.703 ( 3.687 -7.313 -4.778) 9.482======================= Grid point 239 (61/104) =======================q-point: ( 0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( -18.108 7.370 8.094) 21.159 2.809 ( -3.916 16.653 10.157) 19.895 3.579 ( -2.813 5.253 -2.067) 6.308 4.824 ( -3.125 -2.166 1.840) 4.224 5.206 ( 3.472 -4.466 3.364) 6.581 5.621 ( 3.839 1.728 4.032) 5.829 6.378 ( 1.624 0.131 -3.623) 3.973 6.439 ( 0.186 0.252 0.124) 0.337 7.498 ( 4.425 -8.109 -6.598) 11.352======================= Grid point 240 (62/104) =======================q-point: ( 0.50 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.762 ( -16.940 5.035 5.120) 18.400 3.062 ( -0.734 6.657 3.049) 7.359 3.585 ( -4.263 5.295 -11.392) 13.266 4.859 ( -2.747 -7.415 7.052) 10.596 5.161 ( 10.200 2.781 4.258) 11.397 5.636 ( -0.356 -0.565 0.827) 1.063 6.325 ( 0.872 -0.042 -2.590) 2.733 6.490 ( 1.503 3.176 5.896) 6.864 7.278 ( 2.722 -6.945 -7.508) 10.584======================= Grid point 241 (63/104) =======================q-point: (-0.43 0.14 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.987 ( -5.105 -0.000 -5.105) 7.220 3.055 ( -2.311 0.000 -2.311) 3.268 3.577 ( -7.812 -0.000 -7.812) 11.048 4.873 ( 2.080 0.000 2.080) 2.941 5.140 ( 10.144 -0.000 10.144) 14.346 5.639 ( -2.184 0.000 -2.184) 3.088 6.304 ( -0.802 0.000 -0.802) 1.134 6.554 ( 6.456 -0.000 6.456) 9.130 7.159 ( -3.931 0.000 -3.931) 5.559======================= Grid point 252 (64/104) =======================q-point: ( 0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.572 ( -0.000 7.229 15.753) 17.332 1.767 ( -0.000 21.644 14.754) 26.194 3.241 ( -0.000 2.751 27.492) 27.629 4.719 ( 0.000 2.701 -9.806) 10.171 5.463 ( 0.000 -6.138 3.650) 7.142 5.569 ( -0.000 2.996 2.963) 4.214 6.469 ( 0.000 -1.087 -4.615) 4.741 6.490 ( 0.000 0.355 -4.235) 4.250 7.912 ( 0.000 -5.573 -2.698) 6.191======================= Grid point 253 (65/104) =======================q-point: ( 0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( -9.342 7.372 12.375) 17.168 2.211 ( -3.176 23.604 12.106) 26.717 3.468 ( -0.425 1.461 5.466) 5.674 4.728 ( -1.465 3.138 4.565) 5.730 5.424 ( 0.446 -8.086 4.136) 9.094 5.634 ( 1.539 3.681 3.222) 5.128 6.399 ( -0.109 -0.928 -5.037) 5.122 6.442 ( 0.686 0.406 -4.013) 4.091 7.779 ( 2.501 -7.698 -4.285) 9.158======================= Grid point 254 (66/104) =======================q-point: ( 0.43 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.229 ( -14.934 6.159 8.812) 18.401 2.648 ( -3.870 21.677 9.384) 23.936 3.435 ( -0.649 1.773 -12.805) 12.944 4.895 ( -2.220 -0.179 14.478) 14.648 5.359 ( 3.425 -6.964 3.744) 8.617 5.690 ( 2.305 1.793 3.977) 4.935 6.343 ( 0.129 0.323 -3.992) 4.008 6.405 ( -0.371 1.744 -2.608) 3.159 7.579 ( 4.351 -9.156 -6.063) 11.812======================= Grid point 255 (67/104) =======================q-point: ( 0.50 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.565 ( -17.528 4.293 5.534) 18.876 2.974 ( -1.226 12.212 2.639) 12.554 3.303 ( -2.848 6.960 -16.283) 17.935 5.038 ( -1.909 -8.768 11.067) 14.248 5.301 ( 7.780 1.145 6.724) 10.347 5.692 ( 2.918 -2.545 1.858) 4.294 6.302 ( 1.115 0.681 -2.577) 2.890 6.474 ( -3.715 5.991 2.825) 7.594 7.332 ( 5.037 -9.554 -7.679) 13.252======================= Grid point 256 (68/104) =======================q-point: ( 0.57 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.828 ( -11.587 0.757 -3.830) 12.227 2.948 ( -3.148 1.584 -8.958) 9.626 3.384 ( -4.929 9.779 -2.314) 11.193 4.976 ( 4.946 -6.746 0.889) 8.412 5.377 ( 7.026 1.132 14.045) 15.745 5.628 ( 1.123 -2.977 -0.840) 3.291 6.282 ( 0.099 0.961 -1.095) 1.461 6.649 ( -1.507 4.840 6.563) 8.293 7.095 ( 1.445 -5.611 -7.851) 9.758======================= Grid point 257 (69/104) =======================q-point: (-0.36 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.647 ( 2.648 -2.697 -17.708) 18.107 3.083 ( -7.985 0.075 1.624) 8.148 3.478 ( -7.813 -2.107 -1.646) 8.258 4.858 ( 8.829 3.000 -2.057) 9.549 5.382 ( 8.268 -4.881 5.896) 11.267 5.651 ( -1.120 0.820 6.154) 6.309 6.298 ( -1.558 1.221 0.155) 1.985 6.632 ( 6.058 -6.765 -0.914) 9.127 7.116 ( -7.854 8.121 0.753) 11.323======================= Grid point 258 (70/104) =======================q-point: (-0.29 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.362 ( 5.560 -5.047 -14.756) 16.557 3.046 ( 5.781 -10.393 -0.540) 11.905 3.528 ( -11.932 -5.683 -1.150) 13.266 4.798 ( 8.334 7.249 -2.159) 11.255 5.279 ( 7.456 -1.542 0.747) 7.650 5.735 ( 1.232 -1.893 7.318) 7.658 6.345 ( -3.167 1.018 0.524) 3.367 6.478 ( 2.432 -4.939 -2.022) 5.865 7.350 ( -7.697 10.143 2.891) 13.057======================= Grid point 259 (71/104) =======================q-point: (-0.21 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.064 ( 8.981 -7.746 -8.777) 14.754 2.746 ( 11.064 -19.888 -1.425) 22.803 3.541 ( 0.049 -5.112 -0.680) 5.158 4.769 ( 1.625 1.595 -1.339) 2.641 5.224 ( 6.389 6.148 -0.371) 8.874 5.732 ( 3.151 -4.453 3.541) 6.503 6.396 ( -4.298 -0.287 -0.113) 4.309 6.441 ( -1.733 0.328 0.257) 1.782 7.574 ( -6.166 9.407 1.824) 11.395======================= Grid point 260 (72/104) =======================q-point: (-0.14 0.21 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( 12.395 -9.958 0.000) 15.900 2.333 ( 13.130 -24.135 -0.000) 27.475 3.354 ( 18.829 -7.339 0.000) 20.208 4.794 ( -9.189 -2.752 -0.000) 9.592 5.256 ( 5.152 10.407 0.000) 11.613 5.659 ( 3.435 -4.471 -0.000) 5.638 6.447 ( -4.108 0.672 -0.000) 4.163 6.488 ( -3.579 0.938 -0.000) 3.700 7.748 ( -4.438 7.921 0.000) 9.080======================= Grid point 267 (73/104) =======================q-point: ( 0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.901 ( -0.000 4.612 12.363) 13.195 2.083 ( -0.000 18.788 12.235) 22.420 3.420 ( 0.000 -0.145 -12.113) 12.114 4.852 ( -0.000 0.883 21.310) 21.329 5.546 ( 0.000 -4.022 3.448) 5.298 5.626 ( -0.000 3.189 1.779) 3.651 6.354 ( 0.000 -1.863 -4.962) 5.301 6.393 ( 0.000 0.804 -3.956) 4.037 7.821 ( 0.000 -5.982 -5.257) 7.964======================= Grid point 268 (74/104) =======================q-point: ( 0.43 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( -8.669 4.289 8.982) 13.200 2.463 ( -1.999 21.826 9.424) 23.858 3.221 ( -0.180 0.359 -20.471) 20.475 5.110 ( -0.577 -2.498 21.453) 21.606 5.519 ( 4.589 -4.037 4.320) 7.484 5.707 ( -2.498 2.809 3.459) 5.108 6.284 ( -1.175 -0.795 -4.415) 4.637 6.356 ( 1.270 1.575 -3.259) 3.836 7.651 ( 2.678 -8.267 -6.765) 11.013======================= Grid point 269 (75/104) =======================q-point: ( 0.50 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.397 ( -14.661 2.912 5.526) 15.936 2.819 ( -0.788 17.834 3.410) 18.174 3.000 ( -2.006 4.583 -18.839) 19.492 5.254 ( -0.565 -8.811 9.865) 13.239 5.480 ( 7.706 0.193 9.334) 12.106 5.778 ( 0.225 -2.893 3.831) 4.805 6.274 ( -0.016 1.574 -1.674) 2.298 6.364 ( -3.299 5.758 -0.617) 6.665 7.416 ( 4.667 -9.734 -7.951) 13.407======================= Grid point 270 (76/104) =======================q-point: ( 0.57 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( -11.968 0.315 -4.683) 12.855 2.755 ( -5.417 1.941 -10.827) 12.261 3.181 ( -2.625 17.687 2.267) 18.024 5.146 ( 6.611 -9.217 0.091) 11.343 5.587 ( 1.415 0.446 13.637) 13.718 5.719 ( 5.031 -5.761 1.808) 7.860 6.263 ( 1.503 1.802 -0.884) 2.507 6.554 ( -7.833 9.151 3.377) 12.510 7.145 ( 5.413 -9.740 -8.071) 13.759======================= Grid point 271 (77/104) =======================q-point: (-0.36 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.492 ( 0.528 -0.859 -14.638) 14.672 2.937 ( -16.762 1.093 1.317) 16.849 3.387 ( -2.285 8.684 0.870) 9.021 4.953 ( 9.958 -3.993 -1.645) 10.854 5.569 ( 6.722 -5.958 -0.172) 8.984 5.757 ( 0.075 -0.548 12.852) 12.864 6.271 ( 0.265 2.187 -0.012) 2.203 6.711 ( -0.497 -1.635 -2.924) 3.387 6.970 ( -2.592 2.341 -1.195) 3.691======================= Grid point 272 (78/104) =======================q-point: (-0.29 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.319 ( 2.743 -2.643 -8.280) 9.114 3.110 ( -7.735 -0.987 0.614) 7.822 3.460 ( -7.158 -4.037 -0.285) 8.223 4.815 ( 10.631 4.367 -1.168) 11.553 5.413 ( 8.830 -4.078 -0.339) 9.733 5.863 ( 0.093 -2.908 7.493) 8.038 6.303 ( -1.408 1.878 0.140) 2.352 6.546 ( 3.196 -7.211 -4.100) 8.890 7.160 ( -8.027 10.675 1.629) 13.455======================= Grid point 273 (79/104) =======================q-point: (-0.21 0.29 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.175 ( 5.749 -5.239 0.000) 7.778 3.039 ( 6.787 -11.782 -0.000) 13.597 3.517 ( -12.154 -5.837 -0.000) 13.483 4.771 ( 8.699 7.393 0.000) 11.416 5.277 ( 8.697 -0.385 0.000) 8.705 5.844 ( 2.149 -4.867 -0.000) 5.320 6.346 ( -3.531 0.527 -0.000) 3.570 6.444 ( 0.404 -2.865 -0.000) 2.894 7.387 ( -7.455 10.709 0.000) 13.048======================= Grid point 282 (80/104) =======================q-point: ( 0.43 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.144 ( -0.000 2.277 8.444) 8.745 2.329 ( -0.000 17.052 8.806) 19.192 2.962 ( 0.000 0.271 -22.684) 22.686 5.398 ( -0.000 -6.158 17.391) 18.449 5.640 ( -0.000 2.097 1.777) 2.749 5.677 ( -0.000 2.795 9.640) 10.037 6.252 ( 0.000 -2.799 -3.534) 4.508 6.314 ( 0.000 1.298 -2.747) 3.038 7.663 ( 0.000 -5.850 -8.284) 10.141======================= Grid point 283 (81/104) =======================q-point: ( 0.50 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.296 ( -8.418 1.494 5.125) 9.968 2.640 ( 0.234 19.034 3.905) 19.432 2.721 ( -1.451 2.487 -18.277) 18.502 5.437 ( 0.635 -7.226 4.789) 8.692 5.643 ( 4.613 1.819 4.347) 6.594 5.875 ( -2.309 -2.966 12.097) 12.668 6.222 ( -2.265 1.565 0.195) 2.760 6.296 ( 1.483 2.431 -1.712) 3.322 7.465 ( 2.564 -7.988 -9.063) 12.350======================= Grid point 284 (82/104) =======================q-point: ( 0.57 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.449 ( -7.680 -0.186 -6.228) 9.890 2.552 ( -7.305 1.754 -6.612) 10.007 2.964 ( -1.122 21.080 3.154) 21.344 5.329 ( 6.803 -7.837 0.147) 10.379 5.696 ( -2.937 -2.506 4.974) 6.297 5.897 ( 4.966 -4.189 6.173) 8.962 6.256 ( 2.703 2.356 -0.345) 3.602 6.404 ( -6.755 6.945 4.422) 10.650 7.220 ( 4.293 -9.125 -8.308) 13.066======================= Grid point 285 (83/104) =======================q-point: (-0.36 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.358 ( -0.558 0.191 -8.243) 8.264 2.733 ( -17.964 0.416 0.733) 17.984 3.228 ( -0.586 17.563 1.178) 17.612 5.130 ( 10.085 -7.675 -0.703) 12.693 5.686 ( -0.453 -8.405 0.067) 8.417 5.909 ( 3.775 1.183 7.560) 8.532 6.255 ( 2.164 3.016 0.063) 3.712 6.602 ( -6.883 5.541 0.578) 8.855 6.991 ( 3.745 -6.930 -4.021) 8.844======================= Grid point 287 (84/104) =======================q-point: (-0.29 0.36 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.307 ( 0.655 -0.746 -0.000) 0.992 2.953 ( -17.523 0.326 -0.000) 17.526 3.398 ( -1.234 8.227 0.000) 8.319 4.930 ( 11.135 -3.323 0.000) 11.620 5.560 ( 6.129 -6.271 -0.000) 8.769 5.940 ( 0.146 -1.463 -0.000) 1.470 6.274 ( 0.790 2.824 0.000) 2.932 6.628 ( 1.165 -5.627 -0.000) 5.746 6.978 ( -5.179 6.586 0.000) 8.378======================= Grid point 298 (85/104) =======================q-point: ( 0.50 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( -0.000 0.304 3.937) 3.949 2.480 ( -0.000 9.215 -4.442) 10.230 2.497 ( -0.000 7.710 -6.662) 10.189 5.541 ( 0.000 -4.089 1.053) 4.222 5.640 ( -0.000 3.318 -0.401) 3.342 6.073 ( -0.000 -5.092 12.386) 13.392 6.224 ( -0.000 0.538 4.615) 4.646 6.269 ( -0.000 1.639 -1.004) 1.922 7.449 ( 0.000 -5.378 -9.411) 10.840======================= Grid point 299 (86/104) =======================q-point: ( 0.57 0.43 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.321 ( -2.445 -0.290 -5.708) 6.216 2.408 ( -6.160 1.175 -1.291) 6.402 2.744 ( -0.327 20.205 2.088) 20.315 5.475 ( 4.883 -4.652 0.221) 6.748 5.693 ( -3.986 1.286 0.802) 4.264 6.038 ( 1.263 -6.571 1.391) 6.835 6.260 ( 2.700 2.129 -0.308) 3.452 6.374 ( -2.321 2.593 7.898) 8.631 7.264 ( 2.233 -7.330 -6.426) 10.000======================= Grid point 300 (87/104) =======================q-point: (-0.36 -0.57 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.296 ( -0.931 0.441 -0.000) 1.030 2.542 ( -14.420 0.242 -0.000) 14.422 3.002 ( -0.251 21.031 0.000) 21.033 5.326 ( 8.760 -6.909 0.000) 11.157 5.740 ( -6.142 -6.226 -0.000) 8.746 5.979 ( 4.345 0.664 0.000) 4.395 6.251 ( 3.176 2.937 0.000) 4.326 6.491 ( -4.675 3.394 -0.000) 5.778 7.098 ( 3.640 -8.247 -0.000) 9.015======================= Grid point 315 (88/104) =======================q-point: (-0.43 -0.50 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.275 ( 0.000 -0.200 0.000) 0.200 2.355 ( -0.000 0.722 0.000) 0.722 2.543 ( -0.000 15.852 0.000) 15.852 5.548 ( 0.000 -2.752 0.000) 2.752 5.634 ( -0.000 3.550 0.000) 3.550 6.134 ( 0.000 -7.580 0.000) 7.580 6.254 ( -0.000 1.546 0.000) 1.546 6.401 ( -0.000 1.218 -0.000) 1.218 7.309 ( 0.000 -5.061 0.000) 5.061======================= Grid point 476 (89/104) =======================q-point: ( 0.43 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.035 ( -0.000 6.390 9.251) 11.243 2.603 ( -0.000 23.327 10.281) 25.492 3.429 ( 0.000 1.427 -12.678) 12.758 4.868 ( -0.000 -0.437 15.141) 15.147 5.392 ( 0.000 -8.244 6.732) 10.644 5.725 ( -0.000 5.023 2.054) 5.427 6.332 ( 0.000 0.390 -5.071) 5.086 6.413 ( 0.000 0.757 -2.869) 2.967 7.632 ( 0.000 -9.832 -5.794) 11.413======================= Grid point 477 (90/104) =======================q-point: ( 0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.236 ( -8.413 4.305 5.723) 11.049 2.954 ( -0.461 16.209 6.190) 17.357 3.266 ( -0.681 5.483 -18.569) 19.374 5.002 ( -0.895 -7.724 13.470) 15.553 5.403 ( 1.554 -3.642 9.250) 10.062 5.783 ( 3.446 3.637 1.242) 5.162 6.308 ( -1.006 1.571 -2.551) 3.160 6.409 ( -0.973 3.735 -1.012) 3.990 7.420 ( 2.108 -11.115 -7.210) 13.415======================= Grid point 478 (91/104) =======================q-point: ( 0.57 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1376Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.457 ( -14.544 2.140 2.565) 14.923 2.948 ( 0.526 0.250 -16.747) 16.757 3.323 ( -1.184 13.327 0.302) 13.383 5.025 ( 0.271 -9.081 8.204) 12.241 5.485 ( 1.224 1.235 9.312) 9.473 5.743 ( 8.421 0.123 0.886) 8.469 6.298 ( 0.804 0.024 -0.731) 1.087 6.544 ( -5.977 9.012 2.870) 11.188 7.167 ( 3.346 -11.029 -7.934) 13.992======================= Grid point 479 (92/104) =======================q-point: (-0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.635 ( -8.644 0.000 -8.644) 12.224 2.776 ( -8.563 0.000 -8.563) 12.110 3.421 ( 0.565 0.000 0.565) 0.799 5.013 ( 3.692 0.000 3.692) 5.222 5.577 ( 1.493 0.000 1.493) 2.111 5.661 ( 8.864 0.000 8.864) 12.536 6.288 ( 0.458 0.000 0.458) 0.647 6.713 ( -1.322 0.000 -1.322) 1.870 6.977 ( -2.329 -0.000 -2.329) 3.294======================= Grid point 492 (93/104) =======================q-point: ( 0.50 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.209 ( -0.000 3.048 5.687) 6.452 2.810 ( -0.000 20.838 6.985) 21.978 2.978 ( 0.000 2.419 -21.668) 21.803 5.243 ( -0.000 -7.643 12.378) 14.547 5.591 ( -0.000 -5.979 9.322) 11.075 5.767 ( -0.000 4.967 3.415) 6.028 6.243 ( -0.000 2.588 -1.920) 3.223 6.355 ( -0.000 2.300 -2.062) 3.089 7.472 ( 0.000 -10.241 -7.975) 12.980======================= Grid point 493 (94/104) =======================q-point: ( 0.57 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.331 ( -8.172 1.353 2.472) 8.645 2.728 ( -0.137 0.613 -19.193) 19.203 3.150 ( -0.531 19.829 4.481) 20.336 5.240 ( 1.758 -9.888 6.640) 12.040 5.588 ( -0.438 -4.751 2.910) 5.589 5.859 ( 5.088 2.391 7.847) 9.653 6.292 ( -0.233 2.228 0.880) 2.406 6.399 ( -3.731 7.187 0.400) 8.108 7.237 ( 2.139 -11.043 -8.365) 14.018======================= Grid point 494 (95/104) =======================q-point: ( 0.64 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( -7.318 0.007 -6.840) 10.017 2.580 ( -7.612 0.616 -7.383) 10.623 3.380 ( 0.503 11.481 2.474) 11.755 5.145 ( 6.196 -6.126 2.660) 9.110 5.578 ( -3.641 -3.857 -0.669) 5.346 5.895 ( 9.457 1.089 10.412) 14.108 6.301 ( 1.749 1.135 0.668) 2.189 6.584 ( -7.860 7.187 -0.023) 10.651 6.998 ( 2.592 -8.227 -5.779) 10.382======================= Grid point 495 (96/104) =======================q-point: (-0.29 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.354 ( 0.398 -0.580 -8.092) 8.123 2.736 ( -18.462 -0.109 -0.009) 18.462 3.440 ( 2.071 -2.117 0.590) 3.020 5.053 ( 8.844 3.151 0.463) 9.400 5.552 ( 0.503 -2.297 -0.952) 2.537 5.910 ( 6.683 -1.251 7.926) 10.442 6.306 ( 1.191 0.916 0.802) 1.703 6.591 ( -0.178 -7.330 -5.662) 9.264 6.993 ( -5.777 8.132 1.369) 10.069======================= Grid point 496 (97/104) =======================q-point: (-0.21 0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 742Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.273 ( 2.740 -2.210 0.000) 3.521 2.954 ( -17.568 -0.249 -0.000) 17.570 3.311 ( 1.465 -14.715 -0.000) 14.788 5.024 ( 10.393 9.755 0.000) 14.254 5.491 ( 7.529 0.786 0.000) 7.570 5.876 ( 2.351 -3.966 -0.000) 4.610 6.304 ( 0.020 -0.786 -0.000) 0.787 6.455 ( 0.433 -7.023 -0.000) 7.037 7.210 ( -7.799 11.596 0.000) 13.975======================= Grid point 507 (98/104) =======================q-point: ( 0.57 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.299 ( -0.000 0.376 1.703) 1.744 2.512 ( -0.000 1.077 -14.916) 14.955 2.953 ( -0.000 21.786 4.069) 22.163 5.420 ( -0.000 -6.538 4.360) 7.858 5.647 ( -0.000 -5.560 -1.732) 5.824 5.967 ( -0.000 0.633 7.515) 7.542 6.280 ( 0.000 2.900 4.641) 5.473 6.327 ( 0.000 3.707 1.035) 3.849 7.270 ( 0.000 -9.600 -8.710) 12.963======================= Grid point 508 (99/104) =======================q-point: ( 0.64 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 1372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.317 ( -3.405 -0.085 -4.572) 5.701 2.432 ( -5.187 0.787 -3.226) 6.159 3.229 ( 0.176 18.911 1.842) 19.001 5.340 ( 7.554 -7.178 2.268) 10.665 5.573 ( -6.378 -7.852 -1.554) 10.234 6.048 ( 5.198 5.003 5.082) 8.825 6.311 ( 1.732 1.925 0.262) 2.602 6.447 ( -5.068 3.824 3.043) 7.041 7.060 ( 1.617 -9.445 -5.502) 11.050======================= Grid point 509 (100/104) =======================q-point: (-0.29 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 744Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.304 ( -0.973 0.217 -0.000) 0.997 2.544 ( -14.212 -0.137 -0.000) 14.212 3.410 ( 1.050 10.787 0.000) 10.838 5.173 ( 9.547 -4.331 0.000) 10.483 5.561 ( -5.415 -5.643 -0.000) 7.821 6.047 ( 8.400 2.290 0.000) 8.707 6.315 ( 1.960 1.888 0.000) 2.721 6.562 ( -6.103 0.740 -0.000) 6.147 6.930 ( 0.197 -3.320 -0.000) 3.326======================= Grid point 522 (101/104) =======================q-point: (-0.36 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.271 ( 0.000 -0.124 0.000) 0.124 2.374 ( -0.000 0.801 0.000) 0.801 3.002 ( -0.000 21.487 0.000) 21.487 5.474 ( 0.000 -3.208 0.000) 3.208 5.615 ( 0.000 -8.822 0.000) 8.822 6.036 ( -0.000 3.329 0.000) 3.329 6.299 ( -0.000 2.133 0.000) 2.133 6.430 ( -0.000 1.053 0.000) 1.053 7.141 ( 0.000 -8.952 0.000) 8.952======================= Grid point 713 (102/104) =======================q-point: ( 0.64 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 735Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.305 ( -0.000 0.148 -0.148) 0.209 2.534 ( -0.000 0.701 -14.324) 14.341 3.387 ( -0.000 12.492 3.030) 12.854 5.225 ( -0.000 -8.335 7.209) 11.020 5.520 ( 0.000 -2.189 -3.925) 4.494 6.042 ( -0.000 2.788 10.143) 10.519 6.326 ( -0.000 0.860 1.196) 1.473 6.458 ( 0.000 7.113 -0.344) 7.122 7.032 ( -0.000 -9.658 -6.911) 11.876======================= Grid point 714 (103/104) =======================q-point: (-0.29 0.43 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 693Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( -3.991 0.000 -3.991) 5.644 2.442 ( -4.359 0.000 -4.359) 6.164 3.482 ( 1.103 0.000 1.103) 1.560 5.217 ( 4.867 0.000 4.867) 6.883 5.481 ( -3.884 0.000 -3.884) 5.493 6.122 ( 8.101 0.000 8.101) 11.457 6.335 ( 0.971 0.000 0.971) 1.373 6.520 ( -4.750 0.000 -4.750) 6.718 6.913 ( -1.246 -0.000 -1.246) 1.762======================= Grid point 729 (104/104) =======================q-point: (-0.29 -0.50 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 3.43e-04 0.00e+00 Number of triplets: 399Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.269 ( 0.000 -0.030 0.000) 0.030 2.388 ( -0.000 0.341 0.000) 0.341 3.425 ( -0.000 11.714 0.000) 11.714 5.354 ( 0.000 -8.736 0.000) 8.736 5.417 ( 0.000 -1.371 0.000) 1.371 6.196 ( -0.000 6.399 0.000) 6.399 6.340 ( -0.000 1.086 0.000) 1.086 6.445 ( -0.000 0.262 0.000) 0.262 6.938 ( 0.000 -6.606 0.000) 6.606=================== 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 3/24696 10.0 4206.909 4206.909 4206.909 0.000 -0.000 -0.000 3/24696 20.0 1473.009 1473.009 1473.009 0.000 -0.000 -0.000 3/24696 30.0 696.738 696.738 696.738 0.000 -0.000 -0.000 3/24696 40.0 374.329 374.329 374.329 0.000 -0.000 -0.000 3/24696 50.0 225.636 225.636 225.636 0.000 -0.000 -0.000 3/24696 60.0 152.437 152.437 152.437 0.000 -0.000 -0.000 3/24696 70.0 112.550 112.550 112.550 0.000 -0.000 -0.000 3/24696 80.0 88.587 88.587 88.587 0.000 -0.000 -0.000 3/24696 90.0 72.974 72.974 72.974 0.000 -0.000 -0.000 3/24696 100.0 62.120 62.120 62.120 0.000 -0.000 -0.000 3/24696 110.0 54.178 54.178 54.178 0.000 -0.000 -0.000 3/24696 120.0 48.125 48.125 48.125 0.000 -0.000 -0.000 3/24696 130.0 43.358 43.358 43.358 0.000 -0.000 -0.000 3/24696 140.0 39.502 39.502 39.502 0.000 -0.000 -0.000 3/24696 150.0 36.316 36.316 36.316 0.000 -0.000 -0.000 3/24696 160.0 33.635 33.635 33.635 0.000 -0.000 -0.000 3/24696 170.0 31.346 31.346 31.346 0.000 -0.000 -0.000 3/24696 180.0 29.365 29.365 29.365 0.000 -0.000 -0.000 3/24696 190.0 27.633 27.633 27.633 0.000 -0.000 -0.000 3/24696 200.0 26.105 26.105 26.105 0.000 -0.000 -0.000 3/24696 210.0 24.744 24.744 24.744 0.000 -0.000 -0.000 3/24696 220.0 23.525 23.525 23.525 0.000 -0.000 -0.000 3/24696 230.0 22.425 22.425 22.425 0.000 -0.000 -0.000 3/24696 240.0 21.428 21.428 21.428 0.000 -0.000 -0.000 3/24696 250.0 20.519 20.519 20.519 0.000 -0.000 -0.000 3/24696 260.0 19.687 19.687 19.687 0.000 -0.000 -0.000 3/24696 270.0 18.922 18.922 18.922 0.000 -0.000 -0.000 3/24696 280.0 18.215 18.215 18.215 0.000 -0.000 -0.000 3/24696 290.0 17.562 17.562 17.562 0.000 -0.000 -0.000 3/24696 300.0 16.955 16.955 16.955 0.000 -0.000 -0.000 3/24696 310.0 16.389 16.389 16.389 0.000 -0.000 -0.000 3/24696 320.0 15.861 15.861 15.861 0.000 -0.000 -0.000 3/24696 330.0 15.367 15.367 15.367 0.000 -0.000 -0.000 3/24696 340.0 14.903 14.903 14.903 0.000 -0.000 -0.000 3/24696 350.0 14.468 14.468 14.468 0.000 -0.000 -0.000 3/24696 360.0 14.057 14.057 14.057 0.000 -0.000 -0.000 3/24696 370.0 13.669 13.669 13.669 0.000 -0.000 -0.000 3/24696 380.0 13.303 13.303 13.303 0.000 -0.000 -0.000 3/24696 390.0 12.956 12.956 12.956 0.000 -0.000 -0.000 3/24696 400.0 12.627 12.627 12.627 0.000 -0.000 -0.000 3/24696 410.0 12.315 12.315 12.315 0.000 -0.000 -0.000 3/24696 420.0 12.018 12.018 12.018 0.000 -0.000 -0.000 3/24696 430.0 11.735 11.735 11.735 0.000 -0.000 -0.000 3/24696 440.0 11.465 11.465 11.465 0.000 -0.000 -0.000 3/24696 450.0 11.208 11.208 11.208 0.000 -0.000 -0.000 3/24696 460.0 10.962 10.962 10.962 0.000 -0.000 -0.000 3/24696 470.0 10.727 10.727 10.727 0.000 -0.000 -0.000 3/24696 480.0 10.502 10.502 10.502 0.000 -0.000 -0.000 3/24696 490.0 10.286 10.286 10.286 0.000 -0.000 -0.000 3/24696 500.0 10.079 10.079 10.079 0.000 -0.000 -0.000 3/24696 510.0 9.880 9.880 9.880 0.000 -0.000 -0.000 3/24696 520.0 9.689 9.689 9.689 0.000 -0.000 -0.000 3/24696 530.0 9.505 9.505 9.505 0.000 -0.000 -0.000 3/24696 540.0 9.328 9.328 9.328 0.000 -0.000 -0.000 3/24696 550.0 9.158 9.158 9.158 0.000 -0.000 -0.000 3/24696 560.0 8.994 8.994 8.994 0.000 -0.000 -0.000 3/24696 570.0 8.835 8.835 8.835 0.000 -0.000 -0.000 3/24696 580.0 8.683 8.683 8.683 0.000 -0.000 -0.000 3/24696 590.0 8.535 8.535 8.535 0.000 -0.000 -0.000 3/24696 600.0 8.392 8.392 8.392 0.000 -0.000 -0.000 3/24696 610.0 8.255 8.255 8.255 0.000 -0.000 -0.000 3/24696 620.0 8.121 8.121 8.121 0.000 -0.000 -0.000 3/24696 630.0 7.992 7.992 7.992 0.000 -0.000 -0.000 3/24696 640.0 7.867 7.867 7.867 0.000 -0.000 -0.000 3/24696 650.0 7.746 7.746 7.746 0.000 -0.000 -0.000 3/24696 660.0 7.628 7.628 7.628 0.000 -0.000 -0.000 3/24696 670.0 7.514 7.514 7.514 0.000 -0.000 -0.000 3/24696 680.0 7.404 7.404 7.404 0.000 -0.000 -0.000 3/24696 690.0 7.297 7.297 7.297 0.000 -0.000 -0.000 3/24696 700.0 7.192 7.192 7.192 0.000 -0.000 -0.000 3/24696 710.0 7.091 7.091 7.091 0.000 -0.000 -0.000 3/24696 720.0 6.992 6.992 6.992 0.000 -0.000 -0.000 3/24696 730.0 6.897 6.897 6.897 0.000 -0.000 -0.000 3/24696 740.0 6.804 6.804 6.804 0.000 -0.000 -0.000 3/24696 750.0 6.713 6.713 6.713 0.000 -0.000 -0.000 3/24696 760.0 6.625 6.625 6.625 0.000 -0.000 -0.000 3/24696 770.0 6.539 6.539 6.539 0.000 -0.000 -0.000 3/24696 780.0 6.455 6.455 6.455 0.000 -0.000 -0.000 3/24696 790.0 6.373 6.373 6.373 0.000 -0.000 -0.000 3/24696 800.0 6.294 6.294 6.294 0.000 -0.000 -0.000 3/24696 810.0 6.216 6.216 6.216 0.000 -0.000 -0.000 3/24696 820.0 6.140 6.140 6.140 0.000 -0.000 -0.000 3/24696 830.0 6.067 6.067 6.067 0.000 -0.000 -0.000 3/24696 840.0 5.994 5.994 5.994 0.000 -0.000 -0.000 3/24696 850.0 5.924 5.924 5.924 0.000 -0.000 -0.000 3/24696 860.0 5.855 5.855 5.855 0.000 -0.000 -0.000 3/24696 870.0 5.788 5.788 5.788 0.000 -0.000 -0.000 3/24696 880.0 5.722 5.722 5.722 0.000 -0.000 -0.000 3/24696 890.0 5.658 5.658 5.658 0.000 -0.000 -0.000 3/24696 900.0 5.595 5.595 5.595 0.000 -0.000 -0.000 3/24696 910.0 5.534 5.534 5.534 0.000 -0.000 -0.000 3/24696 920.0 5.474 5.474 5.474 0.000 -0.000 -0.000 3/24696 930.0 5.415 5.415 5.415 0.000 -0.000 -0.000 3/24696 940.0 5.358 5.358 5.358 0.000 -0.000 -0.000 3/24696 950.0 5.301 5.301 5.301 0.000 -0.000 -0.000 3/24696 960.0 5.246 5.246 5.246 0.000 -0.000 -0.000 3/24696 970.0 5.192 5.192 5.192 0.000 -0.000 -0.000 3/24696 980.0 5.140 5.140 5.140 0.000 -0.000 -0.000 3/24696 990.0 5.088 5.088 5.088 0.000 -0.000 -0.000 3/24696 1000.0 5.037 5.037 5.037 0.000 -0.000 -0.000 3/24696Thermal conductivity related properties were written into "kappa-m141414.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:11:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|