# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b7055951-e367-4c7e-8ed7-059805a6f67e/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 Rb2O / Fm-3m (225) / materials id 1394](https://mdr.nims.go.jp/datasets/7aa05772-4224-4193-8315-afc20b71dfc9) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:49:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.384017495000000 3.384017495000000 b 3.384017495000000 0.000000000000000 3.384017495000000 c 3.384017495000000 3.384017495000000 0.000000000000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.768034989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.768034989999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.768034989999999Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 6 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 3 7 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 8 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 3 9 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 10 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 3 11 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 12 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 13.536069979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.536069979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.536069979999999Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 2 34 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 2 35 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 2 36 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 2 37 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 2 38 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 2 39 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 2 40 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 2 41 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 3 42 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 3 43 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 3 44 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 3 45 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 3 46 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 3 47 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 3 48 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 3 49 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 2 50 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 2 51 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 2 52 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 2 53 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 2 54 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 2 55 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 2 56 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 2 57 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 3 58 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 3 59 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 3 60 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 3 61 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 3 62 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 3 63 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 3 64 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 3 65 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 2 66 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 2 67 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 2 68 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 2 69 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 2 70 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 2 71 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 2 72 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 2 73 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 3 74 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 3 75 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 3 76 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 3 77 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 3 78 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 3 79 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 3 80 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 3 81 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 2 82 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 2 83 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 2 84 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 2 85 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 2 86 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 2 87 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 2 88 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 2 89 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 3 90 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 3 91 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 3 92 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 3 93 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 3 94 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 3 95 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 3 96 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.6101381 0.0000000 0.0000000 0.0000000 3.6101381 0.0000000 0.0000000 0.0000000 3.6101381-------------------------- Born effective charges -------------------------- 1 O -2.0783015 0.0000000 0.0000000 0.0000000 -2.0783015 0.0000000 0.0000000 0.0000000 -2.0783015 2 Rb 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 3 Rb 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508----------------------------------------------------------------------------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: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 54Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use standard eigh solver.Tree of FC basis block matrices:- (54, 52), data: False|-- (19, 19), data: True|-- (35, 33), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.017Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.021--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 54Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use standard eigh solver.Tree of FC basis block matrices:- (54, 52), data: False|-- (19, 19), data: True|-- (35, 33), 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 2026-01-07 18:49:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:49:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.384017495000000 3.384017495000000 b 3.384017495000000 0.000000000000000 3.384017495000000 c 3.384017495000000 3.384017495000000 0.000000000000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 13.536069979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.536069979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.536069979999999Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 33 34 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 33 35 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 33 36 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 33 37 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 33 38 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 33 39 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 33 40 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 33 41 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 41 42 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 41 43 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 41 44 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 41 45 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 41 46 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 41 47 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 41 48 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 41 49 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 33 50 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 33 51 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 33 52 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 33 53 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 33 54 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 33 55 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 33 56 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 33 57 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 41 58 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 41 59 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 41 60 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 41 61 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 41 62 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 41 63 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 41 64 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 41 65 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 33 66 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 33 67 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 33 68 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 33 69 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 33 70 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 33 71 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 33 72 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 33 73 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 41 74 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 41 75 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 41 76 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 41 77 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 41 78 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 41 79 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 41 80 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 41 81 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 33 82 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 33 83 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 33 84 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 33 85 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 33 86 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 33 87 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 33 88 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 33 89 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 41 90 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 41 91 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 41 92 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 41 93 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 41 94 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 41 95 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 41 96 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 41----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.6101381 0.0000000 0.0000000 0.0000000 3.6101381 0.0000000 0.0000000 0.0000000 3.6101381-------------------------- Born effective charges -------------------------- 1 O -2.0783015 0.0000000 0.0000000 0.0000000 -2.0783015 0.0000000 0.0000000 0.0000000 -2.0783015 2 Rb 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 3 Rb 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508----------------------------------------------------------------------------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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-07 18:49:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:49:25]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.384017495000000 3.384017495000000 b 3.384017495000000 0.000000000000000 3.384017495000000 c 3.384017495000000 3.384017495000000 0.000000000000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 13.536069979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.536069979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.536069979999999Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 33 34 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 33 35 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 33 36 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 33 37 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 33 38 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 33 39 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 33 40 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 33 41 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 41 42 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 41 43 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 41 44 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 41 45 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 41 46 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 41 47 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 41 48 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 41 49 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 33 50 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 33 51 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 33 52 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 33 53 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 33 54 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 33 55 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 33 56 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 33 57 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 41 58 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 41 59 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 41 60 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 41 61 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 41 62 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 41 63 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 41 64 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 41 65 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 33 66 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 33 67 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 33 68 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 33 69 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 33 70 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 33 71 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 33 72 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 33 73 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 41 74 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 41 75 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 41 76 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 41 77 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 41 78 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 41 79 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 41 80 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 41 81 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 33 82 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 33 83 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 33 84 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 33 85 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 33 86 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 33 87 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 33 88 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 33 89 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 41 90 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 41 91 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 41 92 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 41 93 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 41 94 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 41 95 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 41 96 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 41----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.6101381 0.0000000 0.0000000 0.0000000 3.6101381 0.0000000 0.0000000 0.0000000 3.6101381-------------------------- Born effective charges -------------------------- 1 O -2.0783015 0.0000000 0.0000000 0.0000000 -2.0783015 0.0000000 0.0000000 0.0000000 -2.0783015 2 Rb 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 3 Rb 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508 0.0000000 0.0000000 0.0000000 1.0391508----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (yzx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.97, Number of G-points: 307, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 84Calculating 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 3.235 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( -12.507 12.507 12.507) 21.663 0.429 ( -12.507 12.507 12.507) 21.663 0.565 ( -16.500 16.500 16.500) 28.579 3.221 ( 0.862 -0.862 -0.862) 1.493 3.221 ( 0.862 -0.862 -0.862) 1.493 3.235 ( 0.032 -0.032 -0.032) 0.055 5.336 ( 1.185 -1.185 -1.185) 2.053 5.336 ( 1.185 -1.185 -1.185) 2.053 8.653 ( 1.681 -1.681 -1.681) 2.912======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -12.197 12.197 12.197) 21.126 0.850 ( -12.197 12.197 12.197) 21.126 1.122 ( -16.127 16.127 16.127) 27.932 3.176 ( 1.733 -1.733 -1.733) 3.002 3.176 ( 1.733 -1.733 -1.733) 3.002 3.233 ( 0.072 -0.072 -0.072) 0.125 5.276 ( 2.347 -2.347 -2.347) 4.065 5.276 ( 2.347 -2.347 -2.347) 4.065 8.561 ( 3.820 -3.820 -3.820) 6.616======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.257 ( -11.612 11.612 11.612) 20.112 1.257 ( -11.612 11.612 11.612) 20.112 1.659 ( -15.218 15.218 15.218) 26.358 3.102 ( 2.640 -2.640 -2.640) 4.573 3.102 ( 2.640 -2.640 -2.640) 4.573 3.230 ( 0.133 -0.133 -0.133) 0.230 5.178 ( 3.337 -3.337 -3.337) 5.780 5.178 ( 3.337 -3.337 -3.337) 5.780 8.389 ( 6.220 -6.220 -6.220) 10.773======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.638 ( -10.686 10.686 10.686) 18.509 1.638 ( -10.686 10.686 10.686) 18.509 2.149 ( -13.306 13.306 13.306) 23.047 2.995 ( 3.628 -3.628 -3.628) 6.285 2.995 ( 3.628 -3.628 -3.628) 6.285 3.224 ( 0.215 -0.215 -0.215) 0.372 5.055 ( 3.766 -3.766 -3.766) 6.523 5.055 ( 3.766 -3.766 -3.766) 6.523 8.146 ( 7.795 -7.795 -7.795) 13.501======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.980 ( -9.208 9.208 9.208) 15.949 1.980 ( -9.208 9.208 9.208) 15.949 2.547 ( -9.689 9.689 9.689) 16.782 2.854 ( 4.599 -4.599 -4.599) 7.965 2.854 ( 4.599 -4.599 -4.599) 7.965 3.215 ( 0.299 -0.299 -0.299) 0.518 4.934 ( 3.112 -3.112 -3.112) 5.391 4.934 ( 3.112 -3.112 -3.112) 5.391 7.885 ( 6.965 -6.965 -6.965) 12.064======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.243 ( -5.349 5.349 5.349) 9.265 2.243 ( -5.349 5.349 5.349) 9.265 2.699 ( 3.731 -3.731 -3.731) 6.462 2.699 ( 3.731 -3.731 -3.731) 6.462 2.782 ( -3.734 3.734 3.734) 6.467 3.205 ( 0.221 -0.221 -0.221) 0.383 4.857 ( 1.225 -1.225 -1.225) 2.123 4.857 ( 1.225 -1.225 -1.225) 2.123 7.709 ( 2.878 -2.878 -2.878) 4.985======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.238 ( -0.000 0.000 10.543) 10.543 0.238 ( -0.000 0.000 10.543) 10.543 0.894 ( -0.000 0.000 38.929) 38.929 3.154 ( 0.000 -0.000 -7.186) 7.186 3.255 ( -0.000 0.000 1.702) 1.702 3.255 ( -0.000 0.000 1.702) 1.702 5.309 ( 0.000 -0.000 -4.136) 4.136 5.309 ( 0.000 -0.000 -4.136) 4.136 8.672 ( 0.000 -0.000 -0.817) 0.817======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.543 ( -13.425 13.425 6.825) 20.175 0.608 ( -17.017 17.017 6.750) 24.994 1.347 ( -1.445 1.445 37.341) 37.397 3.061 ( -0.770 0.770 -10.697) 10.752 3.259 ( 1.747 -1.747 2.357) 3.415 3.272 ( 0.615 -0.615 2.461) 2.611 5.245 ( 0.539 -0.539 -5.789) 5.839 5.268 ( -0.709 0.709 -5.309) 5.403 8.613 ( 3.646 -3.646 -2.001) 5.531======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( -14.935 14.935 4.847) 21.671 1.078 ( -17.360 17.360 6.355) 25.360 1.800 ( -2.405 2.405 34.263) 34.431 2.945 ( -1.453 1.453 -13.989) 14.139 3.229 ( 3.488 -3.488 2.754) 5.649 3.283 ( 1.246 -1.246 3.221) 3.671 5.155 ( 1.111 -1.111 -6.714) 6.895 5.211 ( 0.842 -0.842 -4.324) 4.486 8.462 ( 6.251 -6.251 -4.804) 10.061======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( -14.785 14.785 3.605) 21.218 1.529 ( -15.385 15.385 7.074) 22.879 2.225 ( -2.907 2.907 29.282) 29.569 2.811 ( -2.074 2.074 -16.536) 16.794 3.161 ( 5.236 -5.236 2.750) 7.899 3.287 ( 1.939 -1.939 3.735) 4.633 5.046 ( 1.681 -1.681 -6.715) 7.123 5.137 ( 2.851 -2.851 -1.014) 4.157 8.224 ( 7.947 -7.947 -8.101) 13.853======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.685 ( -13.915 13.915 2.580) 19.847 1.930 ( -12.433 12.433 7.577) 19.146 2.531 ( -1.439 1.439 4.318) 4.774 2.719 ( -3.443 3.443 0.150) 4.872 3.050 ( 7.013 -7.013 2.160) 10.150 3.275 ( 2.738 -2.738 3.245) 5.052 4.934 ( 1.746 -1.746 -5.612) 6.131 5.070 ( 4.788 -4.788 5.027) 8.433 7.938 ( 7.341 -7.341 -10.335) 14.648======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( -12.201 12.201 1.726) 17.341 2.247 ( -6.650 6.650 5.758) 11.028 2.420 ( -3.891 3.891 -19.427) 20.192 2.890 ( 8.541 -8.541 0.892) 12.112 2.937 ( -0.819 0.819 17.807) 17.845 3.230 ( 3.139 -3.139 0.497) 4.467 4.851 ( 0.731 -0.731 -3.403) 3.557 5.039 ( 6.614 -6.614 12.257) 15.418 7.695 ( 3.020 -3.020 -9.747) 10.641======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.133 ( 1.768 -1.768 -19.750) 19.907 2.260 ( -7.229 7.229 1.407) 10.320 2.543 ( -8.234 8.234 0.961) 11.684 2.699 ( 7.166 -7.166 -1.053) 10.188 3.041 ( 7.595 -7.595 8.636) 13.782 3.199 ( -0.873 0.873 3.831) 4.025 4.833 ( -1.262 1.262 -0.658) 1.902 5.040 ( 7.646 -7.646 16.072) 19.371 7.615 ( -3.970 3.970 -5.413) 7.799======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.835 ( 3.004 -3.004 -22.724) 23.118 2.253 ( 9.521 -9.521 0.949) 13.498 2.650 ( 2.253 -2.253 -0.827) 3.292 2.659 ( -6.027 6.027 -2.351) 8.842 2.916 ( 2.745 -2.745 -0.071) 3.882 3.280 ( 1.447 -1.447 8.717) 8.954 4.892 ( -3.307 3.307 1.629) 4.952 5.055 ( 6.083 -6.083 14.168) 16.575 7.746 ( -9.387 9.387 0.359) 13.280======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( 4.360 -4.360 -24.114) 24.890 1.968 ( 14.479 -14.479 -0.250) 20.478 2.397 ( 14.550 -14.550 -3.636) 20.895 2.805 ( -7.741 7.741 -2.023) 11.133 2.967 ( -4.641 4.641 -0.591) 6.590 3.322 ( 3.041 -3.041 7.930) 9.022 5.009 ( -4.406 4.406 2.767) 6.817 5.089 ( 2.536 -2.536 9.121) 9.801 8.009 ( -10.702 10.702 3.839) 15.614======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( 5.588 -5.588 -24.479) 25.723 1.613 ( 16.139 -16.139 -0.725) 22.836 1.976 ( 18.233 -18.233 -3.646) 26.042 2.948 ( -6.529 6.529 -1.570) 9.366 3.062 ( -4.189 4.189 -0.803) 5.978 3.328 ( 3.249 -3.249 5.879) 7.461 5.141 ( -4.231 4.231 2.696) 6.563 5.144 ( -0.696 0.696 3.923) 4.044 8.284 ( -8.928 8.928 4.192) 13.304======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 6.906 -6.906 -21.494) 23.609 1.224 ( 17.185 -17.185 -0.721) 24.314 1.501 ( 20.342 -20.342 -2.281) 28.858 3.065 ( -5.033 5.033 -0.859) 7.169 3.137 ( -3.102 3.102 -0.578) 4.425 3.311 ( 2.694 -2.694 3.152) 4.945 5.207 ( -2.602 2.602 0.495) 3.712 5.252 ( -3.168 3.168 1.681) 4.786 8.494 ( -5.994 5.994 2.599) 8.867======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.351 ( 8.335 -8.335 -0.000) 11.787 0.821 ( 17.812 -17.812 -0.000) 25.190 1.009 ( 21.615 -21.615 -0.000) 30.568 3.157 ( -3.425 3.425 0.000) 4.844 3.191 ( -1.995 1.995 0.000) 2.822 3.278 ( 1.851 -1.851 -0.000) 2.617 5.273 ( -3.037 3.037 0.000) 4.295 5.319 ( -1.849 1.849 0.000) 2.615 8.614 ( -3.308 3.308 0.000) 4.679======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( -0.000 0.000 10.764) 10.764 0.480 ( -0.000 0.000 10.764) 10.764 1.760 ( -0.000 0.000 37.020) 37.020 2.910 ( 0.000 -0.000 -14.182) 14.182 3.308 ( -0.000 0.000 2.818) 2.818 3.308 ( -0.000 0.000 2.818) 2.818 5.175 ( 0.000 -0.000 -7.426) 7.426 5.175 ( 0.000 -0.000 -7.426) 7.426 8.642 ( 0.000 -0.000 -1.859) 1.859======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( -9.649 9.649 8.742) 16.206 0.784 ( -13.912 13.912 8.558) 21.455 2.175 ( -0.238 0.238 35.048) 35.049 2.739 ( -0.837 0.837 -17.469) 17.509 3.321 ( 1.778 -1.778 2.987) 3.905 3.338 ( 0.344 -0.344 3.229) 3.266 5.082 ( 0.179 -0.179 -8.298) 8.302 5.115 ( -2.298 2.298 -7.742) 8.396 8.556 ( 5.126 -5.126 -3.078) 7.876======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -12.391 12.391 6.473) 18.681 1.226 ( -16.520 16.520 6.658) 24.293 2.529 ( 0.188 -0.188 1.224) 1.253 2.582 ( -1.804 1.804 10.199) 10.513 3.293 ( 3.603 -3.603 2.758) 5.794 3.365 ( 0.895 -0.895 3.838) 4.042 4.982 ( 0.322 -0.322 -8.216) 8.229 5.104 ( -3.034 3.034 -4.628) 6.311 8.343 ( 9.091 -9.091 -5.648) 14.042======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( -12.887 12.887 4.789) 18.843 1.662 ( -15.743 15.743 4.828) 22.781 2.341 ( -1.802 1.802 -22.352) 22.497 2.899 ( 0.217 -0.217 26.977) 26.979 3.218 ( 5.529 -5.529 2.000) 8.071 3.378 ( 2.146 -2.146 4.077) 5.083 4.885 ( 0.390 -0.390 -7.081) 7.103 5.158 ( -2.650 2.650 3.195) 4.924 8.028 ( 10.781 -10.781 -9.009) 17.710======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( -12.409 12.409 3.458) 17.886 2.037 ( -13.347 13.347 0.451) 18.881 2.123 ( -2.183 2.183 -21.981) 22.196 3.085 ( 7.553 -7.553 0.717) 10.706 3.163 ( 1.002 -1.002 21.721) 21.767 3.349 ( 4.368 -4.368 3.312) 7.010 4.811 ( -0.086 0.086 -4.938) 4.940 5.296 ( -0.281 0.281 14.508) 14.513 7.681 ( 8.151 -8.151 -12.222) 16.800======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.873 ( -1.329 1.329 -25.106) 25.176 2.057 ( -11.123 11.123 2.445) 15.919 2.345 ( -11.017 11.017 1.133) 15.622 2.891 ( 9.347 -9.347 -0.783) 13.241 3.236 ( 6.471 -6.471 0.321) 9.157 3.357 ( 2.570 -2.570 17.455) 17.829 4.786 ( -1.417 1.417 -2.295) 3.047 5.458 ( 6.262 -6.262 23.201) 24.834 7.438 ( -0.848 0.848 -13.044) 13.099======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.604 ( 0.341 -0.341 -24.173) 24.177 2.304 ( -7.400 7.400 2.361) 10.729 2.574 ( -8.199 8.199 0.668) 11.614 2.655 ( 8.847 -8.847 -2.523) 12.763 3.043 ( 9.255 -9.255 -2.081) 13.253 3.463 ( 3.245 -3.245 12.499) 13.315 4.826 ( -3.238 3.238 -0.060) 4.580 5.494 ( 13.034 -13.034 21.462) 28.292 7.462 ( -11.528 11.528 -7.835) 18.088======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 2.861 -2.861 -21.067) 21.452 2.280 ( 12.002 -12.002 1.189) 17.014 2.604 ( -7.472 7.472 -2.161) 10.785 2.669 ( 7.313 -7.313 1.916) 10.518 2.840 ( -1.049 1.049 -4.293) 4.542 3.495 ( 3.949 -3.949 7.775) 9.573 4.925 ( -4.727 4.727 1.087) 6.773 5.388 ( 12.283 -12.283 12.787) 21.570 7.731 ( -15.120 15.120 -1.308) 21.422======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 5.948 -5.948 -14.290) 16.582 1.966 ( 15.162 -15.162 -0.032) 21.443 2.352 ( 16.737 -16.737 -0.728) 23.681 2.771 ( -7.780 7.780 -0.822) 11.033 2.936 ( -5.854 5.854 -1.044) 8.345 3.467 ( 4.029 -4.029 3.622) 6.751 5.053 ( -5.207 5.207 1.025) 7.435 5.263 ( 6.928 -6.928 4.656) 10.847 8.062 ( -13.270 13.270 1.045) 18.796======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( 8.421 -8.421 -0.000) 11.909 1.605 ( 16.455 -16.455 -0.000) 23.271 1.939 ( 18.989 -18.989 -0.000) 26.854 2.929 ( -6.496 6.496 0.000) 9.187 3.048 ( -4.421 4.421 0.000) 6.253 3.401 ( 3.496 -3.496 -0.000) 4.944 5.172 ( -4.557 4.557 0.000) 6.444 5.194 ( 1.315 -1.315 -0.000) 1.860 8.332 ( -9.615 9.615 0.000) 13.598======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( -0.000 0.000 10.702) 10.702 0.725 ( -0.000 0.000 10.702) 10.702 2.513 ( 0.000 -0.000 -20.582) 20.582 2.564 ( -0.000 0.000 33.397) 33.397 3.376 ( -0.000 0.000 2.914) 2.914 3.376 ( -0.000 0.000 2.914) 2.914 4.983 ( 0.000 -0.000 -9.085) 9.085 4.983 ( 0.000 -0.000 -9.085) 9.085 8.586 ( 0.000 -0.000 -3.083) 3.083======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -7.049 7.049 9.209) 13.572 0.985 ( -11.240 11.240 8.818) 18.177 2.273 ( -0.865 0.865 -23.280) 23.312 2.924 ( 0.453 -0.453 30.446) 30.453 3.386 ( 1.855 -1.855 2.473) 3.605 3.411 ( -0.236 0.236 2.989) 3.007 4.883 ( -0.252 0.252 -8.882) 8.890 4.933 ( -4.395 4.395 -7.943) 10.086 8.473 ( 6.334 -6.334 -4.121) 9.860======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( -10.099 10.099 7.009) 15.909 1.370 ( -14.441 14.441 5.743) 21.214 2.026 ( -1.740 1.740 -25.242) 25.362 3.227 ( 1.346 -1.346 26.227) 26.296 3.345 ( 3.836 -3.836 1.601) 5.656 3.451 ( 0.229 -0.229 3.645) 3.659 4.797 ( -0.566 0.566 -7.668) 7.710 5.018 ( -8.784 8.784 -2.734) 12.720 8.209 ( 11.657 -11.657 -5.972) 17.534======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( -11.115 11.115 5.061) 16.513 1.724 ( -10.309 10.309 -6.890) 16.125 1.802 ( -6.262 6.262 -16.686) 18.891 3.245 ( 5.962 -5.962 0.387) 8.441 3.433 ( 2.757 -2.757 12.224) 12.831 3.488 ( 2.014 -2.014 12.443) 12.765 4.738 ( -0.961 0.961 -5.585) 5.748 5.279 ( -11.931 11.931 6.978) 18.259 7.823 ( 14.444 -14.444 -8.758) 22.225======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( -2.620 2.620 -25.149) 25.420 1.836 ( -11.088 11.088 3.390) 16.043 2.076 ( -12.761 12.761 0.173) 18.048 3.083 ( 8.109 -8.109 -0.752) 11.493 3.393 ( 5.548 -5.548 2.185) 8.144 3.617 ( 3.267 -3.267 15.742) 16.406 4.718 ( -1.732 1.732 -3.115) 3.962 5.688 ( -9.880 9.880 18.672) 23.321 7.386 ( 11.717 -11.717 -13.422) 21.324======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( -1.868 1.868 -21.257) 21.420 2.111 ( -10.423 10.423 2.046) 14.881 2.345 ( -11.203 11.203 -0.587) 15.854 2.863 ( 10.036 -10.036 -1.356) 14.257 3.247 ( 8.655 -8.655 0.515) 12.251 3.681 ( 4.107 -4.107 10.279) 11.807 4.748 ( -2.959 2.959 -1.031) 4.310 6.029 ( 6.498 -6.498 25.661) 27.257 7.093 ( -5.317 5.317 -17.428) 18.981======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( 0.144 -0.144 -12.914) 12.915 2.355 ( -9.099 9.099 1.599) 12.967 2.575 ( -9.495 9.495 -0.193) 13.430 2.601 ( 11.367 -11.367 -1.742) 16.169 3.015 ( 11.689 -11.689 -0.502) 16.539 3.666 ( 4.598 -4.598 4.769) 8.064 4.827 ( -4.310 4.310 0.062) 6.095 5.900 ( 19.700 -19.700 11.318) 30.071 7.293 ( -19.842 19.842 -5.420) 28.580======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( 3.315 -3.315 -0.000) 4.688 2.296 ( 13.763 -13.763 -0.000) 19.464 2.576 ( -8.885 8.885 0.000) 12.565 2.709 ( 14.634 -14.634 -0.000) 20.696 2.773 ( -7.827 7.827 0.000) 11.069 3.587 ( 4.573 -4.573 -0.000) 6.467 4.938 ( -5.211 5.211 0.000) 7.370 5.547 ( 15.086 -15.086 -0.000) 21.334 7.711 ( -17.800 17.800 0.000) 25.173======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -0.000 0.000 9.757) 9.757 0.960 ( -0.000 0.000 9.757) 9.757 1.985 ( 0.000 -0.000 -25.524) 25.524 3.261 ( -0.000 0.000 27.453) 27.453 3.432 ( -0.000 0.000 1.901) 1.901 3.432 ( -0.000 0.000 1.901) 1.901 4.779 ( 0.000 -0.000 -8.522) 8.522 4.779 ( 0.000 -0.000 -8.522) 8.522 8.504 ( 0.000 -0.000 -3.987) 3.987======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.130 ( -5.456 5.456 8.093) 11.182 1.172 ( -8.807 8.807 7.368) 14.471 1.698 ( -1.008 1.008 -26.778) 26.816 3.427 ( 2.004 -2.004 1.051) 3.023 3.467 ( -1.150 1.150 2.199) 2.735 3.540 ( 0.853 -0.853 22.899) 22.931 4.696 ( -0.669 0.669 -7.193) 7.255 4.769 ( -7.036 7.036 -6.173) 11.710 8.374 ( 7.225 -7.225 -4.368) 11.112======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( -8.510 8.510 5.760) 13.342 1.413 ( -3.307 3.307 -21.361) 21.867 1.495 ( -10.722 10.722 -1.259) 15.216 3.363 ( 4.165 -4.165 0.076) 5.891 3.517 ( -0.328 0.328 2.527) 2.570 3.740 ( 2.048 -2.048 17.806) 18.040 4.648 ( -1.353 1.353 -5.159) 5.502 4.980 ( -15.289 15.289 -0.711) 21.633 8.081 ( 13.719 -13.719 -4.960) 20.025======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( -2.930 2.930 -22.389) 22.770 1.635 ( -9.914 9.914 3.492) 14.448 1.789 ( -12.509 12.509 0.734) 17.705 3.240 ( 6.372 -6.372 -0.621) 9.033 3.516 ( 2.881 -2.881 1.845) 4.472 3.850 ( 3.145 -3.145 11.923) 12.725 4.641 ( -1.976 1.976 -2.895) 4.024 5.440 ( -21.675 21.675 6.167) 31.267 7.648 ( 18.608 -18.608 -6.061) 27.005======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( -3.157 3.157 -13.480) 14.201 1.895 ( -10.332 10.332 1.503) 14.689 2.072 ( -12.128 12.128 -0.241) 17.153 3.063 ( 8.446 -8.446 -0.646) 11.962 3.426 ( 6.222 -6.222 0.729) 8.829 3.868 ( 4.068 -4.068 5.781) 8.156 4.672 ( -2.672 2.672 -1.012) 3.911 6.061 ( -23.215 23.215 11.298) 34.720 7.111 ( 20.956 -20.956 -8.760) 30.904======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( -2.121 2.121 0.000) 3.000 2.137 ( -10.220 10.220 0.000) 14.453 2.336 ( -11.187 11.187 0.000) 15.821 2.845 ( 10.333 -10.333 -0.000) 14.613 3.253 ( 9.227 -9.227 -0.000) 13.050 3.800 ( 4.612 -4.612 -0.000) 6.522 4.737 ( -3.505 3.505 0.000) 4.956 6.496 ( 24.578 -24.578 -0.000) 34.759 6.726 ( -25.093 25.093 0.000) 35.486======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( -0.000 0.000 7.217) 7.217 1.157 ( -0.000 0.000 7.217) 7.217 1.379 ( 0.000 -0.000 -26.897) 26.897 3.458 ( -0.000 0.000 0.432) 0.432 3.458 ( -0.000 0.000 0.432) 0.432 3.790 ( -0.000 0.000 18.549) 18.549 4.613 ( 0.000 -0.000 -5.791) 5.791 4.613 ( 0.000 -0.000 -5.791) 5.791 8.414 ( 0.000 -0.000 -3.679) 3.679======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.098 ( -1.208 1.208 -23.774) 23.835 1.282 ( -4.641 4.641 4.935) 8.212 1.310 ( -6.888 6.888 4.107) 10.571 3.435 ( 2.183 -2.183 -0.108) 3.089 3.497 ( -2.593 2.593 0.748) 3.743 3.954 ( 1.286 -1.286 12.795) 12.923 4.569 ( -0.975 0.975 -3.824) 4.065 4.661 ( -9.256 9.256 -3.226) 13.482 8.287 ( 7.756 -7.756 -2.989) 11.369======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.916 ( -2.727 2.727 -14.979) 15.467 1.467 ( -7.751 7.751 2.301) 11.201 1.538 ( -10.256 10.256 1.176) 14.551 3.357 ( 4.423 -4.423 -0.309) 6.263 3.556 ( -0.859 0.859 0.876) 1.497 4.020 ( 2.493 -2.493 6.424) 7.328 4.569 ( -1.809 1.809 -1.744) 3.096 4.975 ( -19.795 19.795 0.032) 27.994 7.999 ( 14.963 -14.963 -2.006) 21.256======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.901 ( -3.558 3.558 0.000) 5.032 1.677 ( -9.504 9.504 0.000) 13.441 1.797 ( -11.820 11.820 0.000) 16.715 3.230 ( 6.540 -6.540 -0.000) 9.249 3.537 ( 2.982 -2.982 -0.000) 4.217 3.988 ( 3.471 -3.471 -0.000) 4.909 4.608 ( -2.342 2.342 0.000) 3.313 5.517 ( -26.212 26.212 0.000) 37.069 7.574 ( 20.842 -20.842 -0.000) 29.475======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( 0.000 -0.000 -16.042) 16.042 1.273 ( -0.000 0.000 2.732) 2.732 1.273 ( -0.000 0.000 2.732) 2.732 3.459 ( 0.000 -0.000 -0.143) 0.143 3.459 ( 0.000 -0.000 -0.143) 0.143 4.081 ( -0.000 0.000 6.644) 6.644 4.524 ( 0.000 -0.000 -1.971) 1.971 4.524 ( 0.000 -0.000 -1.971) 1.971 8.351 ( 0.000 -0.000 -1.550) 1.550======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( -1.699 1.699 0.000) 2.403 1.340 ( -4.402 4.402 0.000) 6.226 1.359 ( -5.980 5.980 0.000) 8.456 3.432 ( 2.266 -2.266 -0.000) 3.205 3.505 ( -3.284 3.284 0.000) 4.645 4.102 ( 1.400 -1.400 -0.000) 1.980 4.525 ( -1.085 1.085 0.000) 1.535 4.624 ( -10.095 10.095 0.000) 14.276 8.251 ( 7.932 -7.932 -0.000) 11.218======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( -0.000 6.756 10.027) 12.090 0.973 ( -0.000 31.372 5.110) 31.785 1.777 ( -0.000 1.826 35.820) 35.867 2.928 ( 0.000 1.424 -14.091) 14.162 3.232 ( 0.000 -6.653 2.879) 7.250 3.334 ( -0.000 2.178 2.990) 3.699 5.177 ( 0.000 0.282 -5.219) 5.227 5.206 ( 0.000 1.222 -7.448) 7.547 8.539 ( 0.000 -7.940 -3.463) 8.662======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( -16.470 6.426 7.938) 19.380 1.391 ( -1.822 30.076 4.700) 30.495 2.193 ( -0.488 1.896 32.806) 32.865 2.774 ( -0.907 1.976 -17.182) 17.319 3.177 ( -0.597 -9.764 3.163) 10.281 3.384 ( 3.132 3.098 3.484) 5.616 5.102 ( 2.628 0.962 -7.590) 8.090 5.162 ( -0.574 1.990 -2.971) 3.621 8.353 ( 3.048 -11.713 -6.362) 13.674======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( -21.447 4.950 5.240) 22.626 1.795 ( -2.485 26.751 4.746) 27.282 2.534 ( 1.169 1.181 10.007) 10.144 2.637 ( -3.272 2.742 -1.420) 4.499 3.093 ( -0.735 -12.464 2.987) 12.838 3.409 ( 6.177 3.323 3.704) 7.932 4.986 ( 2.216 -0.464 -7.846) 8.167 5.186 ( 4.470 5.368 3.598) 7.857 8.070 ( 4.056 -14.150 -9.736) 17.649======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.565 ( -22.987 3.239 2.786) 23.380 2.152 ( -1.918 21.399 4.531) 21.957 2.387 ( -0.846 2.716 -21.205) 21.395 2.894 ( -0.458 -3.135 20.493) 20.736 2.988 ( -0.791 -9.901 3.896) 10.670 3.395 ( 9.324 2.418 3.177) 10.142 4.876 ( 1.174 -1.021 -6.180) 6.373 5.259 ( 10.936 7.107 11.736) 17.545 7.748 ( 1.571 -13.101 -12.094) 17.899======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.874 ( -23.057 1.473 0.575) 23.111 2.148 ( -0.220 -0.120 -21.162) 21.164 2.435 ( -0.829 14.487 1.167) 14.557 2.821 ( 1.302 -11.909 2.371) 12.213 3.159 ( -0.141 1.040 16.178) 16.212 3.317 ( 12.894 0.695 1.960) 13.061 4.808 ( -0.802 -0.504 -3.511) 3.637 5.340 ( 16.879 3.701 17.858) 24.849 7.514 ( -4.916 -5.780 -11.030) 13.388======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.793 ( -0.000 5.309 9.771) 11.120 1.107 ( -0.000 27.203 6.684) 28.013 2.532 ( 0.000 1.612 -20.534) 20.598 2.561 ( -0.000 -0.185 32.697) 32.698 3.303 ( 0.000 -6.432 3.245) 7.204 3.406 ( -0.000 2.570 3.127) 4.048 5.007 ( 0.000 1.424 -9.619) 9.724 5.047 ( 0.000 5.649 -5.983) 8.228 8.451 ( 0.000 -11.253 -4.307) 12.048======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.032 ( -13.233 4.402 7.149) 15.671 1.506 ( -2.207 27.697 5.430) 28.311 2.310 ( -0.772 2.285 -23.082) 23.208 2.906 ( 0.247 -0.952 29.084) 29.100 3.251 ( -0.155 -9.566 3.187) 10.084 3.462 ( 2.751 3.496 3.203) 5.482 4.903 ( 0.825 0.815 -9.159) 9.232 5.113 ( -1.273 11.697 -1.370) 11.845 8.205 ( 4.225 -16.457 -6.580) 18.220======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( -19.672 2.295 3.985) 20.203 1.894 ( -2.469 25.794 4.017) 26.222 2.079 ( -1.506 2.728 -24.705) 24.901 3.156 ( 0.536 -12.448 2.318) 12.673 3.188 ( 0.973 -1.910 24.374) 24.468 3.489 ( 5.900 3.170 3.199) 7.423 4.808 ( -0.111 0.153 -7.369) 7.371 5.309 ( 0.887 16.355 7.027) 17.823 7.848 ( 5.788 -19.111 -9.600) 22.156======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.611 ( -22.535 0.169 0.958) 22.556 1.843 ( -1.939 2.963 -24.971) 25.221 2.234 ( -1.406 22.394 2.958) 22.632 3.006 ( 1.801 -14.429 0.533) 14.551 3.385 ( 3.150 -2.168 16.578) 17.013 3.470 ( 8.652 1.231 5.130) 10.134 4.749 ( -1.613 0.052 -4.722) 4.990 5.599 ( 5.561 14.382 17.369) 23.226 7.461 ( 2.254 -15.507 -13.119) 20.437======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( -1.479 1.836 -24.199) 24.313 1.893 ( -23.568 -1.134 -0.166) 23.596 2.488 ( 0.431 13.424 2.758) 13.711 2.814 ( 3.058 -10.658 -2.134) 11.292 3.343 ( 14.543 0.681 1.570) 14.644 3.533 ( 2.887 -3.715 13.770) 14.551 4.743 ( -3.667 0.572 -2.099) 4.264 5.813 ( 14.085 -1.830 22.540) 26.642 7.238 ( -8.141 1.526 -13.469) 15.811======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( 0.687 0.197 -20.679) 20.691 2.139 ( -23.392 -2.187 -0.393) 23.497 2.441 ( 2.898 -20.005 0.761) 20.228 2.803 ( 2.824 16.951 -1.796) 17.278 3.160 ( 19.947 -0.110 0.294) 19.950 3.580 ( 3.351 -4.518 8.771) 10.420 4.796 ( -6.005 1.281 -0.247) 6.146 5.718 ( 16.062 -18.114 14.321) 28.128 7.398 ( -14.032 18.867 -4.867) 24.012======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 3.766 -2.590 -12.953) 13.736 2.130 ( 4.031 -25.602 -0.349) 25.920 2.370 ( -22.388 -2.795 -0.477) 22.567 2.894 ( 24.906 0.215 0.197) 24.908 2.957 ( 3.535 15.363 -1.096) 15.802 3.558 ( 3.752 -4.730 3.975) 7.228 4.896 ( -7.920 1.655 0.499) 8.106 5.458 ( 9.856 -18.122 5.164) 21.266 7.768 ( -12.362 21.022 0.323) 24.390======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 7.134 -5.678 -0.000) 9.118 1.769 ( 4.158 -28.775 -0.000) 29.074 2.567 ( 29.802 -1.341 -0.000) 29.832 2.581 ( -20.119 -2.401 0.000) 20.262 3.081 ( 3.314 13.049 0.000) 13.464 3.485 ( 3.733 -4.189 -0.000) 5.611 5.014 ( -8.729 1.336 0.000) 8.831 5.241 ( 2.886 -11.336 -0.000) 11.698 8.116 ( -9.217 17.181 0.000) 19.497======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.001 ( -0.000 2.997 8.299) 8.823 1.269 ( -0.000 23.334 7.300) 24.450 2.006 ( 0.000 1.756 -25.410) 25.471 3.243 ( -0.000 -1.454 26.871) 26.910 3.372 ( 0.000 -5.660 2.674) 6.260 3.468 ( -0.000 3.020 2.172) 3.720 4.791 ( 0.000 0.892 -8.881) 8.926 4.917 ( -0.000 12.185 -5.242) 13.264 8.346 ( 0.000 -13.563 -4.834) 14.399======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -11.830 1.107 5.195) 12.967 1.631 ( -1.111 25.179 5.037) 25.702 1.741 ( -1.163 2.856 -26.015) 26.197 3.314 ( 1.167 -8.738 2.175) 9.079 3.489 ( 1.326 -1.615 18.362) 18.481 3.529 ( 1.172 2.566 5.950) 6.585 4.711 ( -0.971 0.655 -7.263) 7.357 5.099 ( -3.782 21.412 0.050) 21.744 8.060 ( 5.599 -19.864 -6.012) 21.496======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.390 ( -17.781 -0.947 -0.340) 17.809 1.500 ( -3.248 3.318 -22.820) 23.288 1.984 ( -0.722 25.030 3.400) 25.270 3.191 ( 2.730 -11.859 0.748) 12.192 3.539 ( 5.427 2.455 2.389) 6.418 3.672 ( 1.540 -3.711 16.384) 16.869 4.668 ( -2.352 0.467 -4.773) 5.342 5.484 ( -6.663 27.198 7.694) 29.040 7.644 ( 9.129 -23.763 -7.966) 26.673======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -2.146 3.470 -21.378) 21.764 1.646 ( -23.223 -2.403 0.478) 23.352 2.292 ( 0.758 23.695 2.019) 23.792 3.001 ( 3.806 -14.979 -0.723) 15.472 3.493 ( 10.510 1.571 1.374) 10.715 3.756 ( 2.397 -4.889 10.936) 12.216 4.668 ( -3.777 0.580 -2.354) 4.488 6.001 ( -5.854 23.743 16.608) 29.561 7.160 ( 7.968 -21.123 -12.690) 25.898======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.131 ( -1.172 2.768 -12.871) 13.217 1.891 ( -24.779 -3.162 -0.054) 24.980 2.550 ( 2.023 19.891 2.141) 20.108 2.755 ( 4.152 -16.665 -2.237) 17.320 3.367 ( 15.971 0.885 0.539) 16.004 3.757 ( 3.156 -5.513 5.197) 8.207 4.712 ( -5.374 0.990 -0.657) 5.504 6.299 ( 13.735 -17.768 17.736) 28.616 6.911 ( -12.372 18.484 -13.731) 26.139======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( 0.986 0.567 -0.000) 1.137 2.134 ( -24.287 -3.136 0.000) 24.488 2.453 ( 4.033 -22.958 -0.000) 23.310 2.777 ( 2.760 19.840 0.000) 20.031 3.164 ( 21.173 0.194 -0.000) 21.174 3.683 ( 3.646 -5.507 -0.000) 6.604 4.794 ( -6.927 1.505 0.000) 7.089 5.898 ( 15.071 -26.966 -0.000) 30.891 7.332 ( -15.075 27.217 0.000) 31.113======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( -0.000 0.050 5.402) 5.403 1.405 ( 0.000 2.211 -26.313) 26.406 1.424 ( -0.000 20.832 5.941) 21.662 3.421 ( 0.000 -4.355 1.579) 4.632 3.498 ( -0.000 3.355 0.625) 3.412 3.763 ( -0.000 -2.299 18.161) 18.306 4.620 ( 0.000 0.610 -5.854) 5.886 4.817 ( -0.000 18.145 -3.414) 18.464 8.240 ( 0.000 -14.996 -4.149) 15.560======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( -1.678 2.891 -21.692) 21.948 1.275 ( -10.930 -1.365 1.375) 11.101 1.738 ( 0.069 24.150 3.548) 24.409 3.347 ( 3.356 -7.565 0.781) 8.313 3.553 ( -0.164 3.295 0.876) 3.413 3.897 ( 1.000 -3.729 12.297) 12.889 4.585 ( -2.088 0.661 -3.704) 4.303 5.108 ( -6.964 28.886 0.560) 29.719 7.944 ( 6.807 -21.982 -3.830) 23.328======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( -2.141 4.341 -13.913) 14.731 1.439 ( -19.478 -3.166 0.697) 19.746 2.042 ( 1.079 25.188 1.430) 25.251 3.197 ( 4.590 -11.375 -0.053) 12.266 3.570 ( 4.559 2.118 0.645) 5.068 3.935 ( 1.848 -4.894 6.062) 8.007 4.596 ( -3.517 0.669 -1.558) 3.904 5.621 ( -13.711 34.701 3.530) 37.478 7.509 ( 12.634 -27.497 -3.362) 30.447======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -2.187 4.272 0.000) 4.800 1.652 ( -23.690 -3.576 0.000) 23.958 2.317 ( 1.835 24.645 0.000) 24.713 2.989 ( 4.601 -15.504 -0.000) 16.172 3.508 ( 10.508 1.459 -0.000) 10.609 3.884 ( 2.605 -5.557 -0.000) 6.137 4.641 ( -4.529 0.744 0.000) 4.590 6.234 ( -17.361 35.087 0.000) 39.147 6.976 ( 16.973 -31.102 -0.000) 35.432======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( -0.000 2.913 -15.404) 15.677 1.253 ( -0.000 -1.832 1.959) 2.682 1.522 ( -0.000 19.674 2.339) 19.812 3.444 ( 0.000 -3.178 0.487) 3.215 3.501 ( -0.000 3.607 -0.078) 3.608 4.048 ( -0.000 -2.826 6.504) 7.091 4.532 ( 0.000 0.629 -1.936) 2.036 4.765 ( -0.000 21.645 -1.156) 21.676 8.171 ( 0.000 -15.666 -1.697) 15.758======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( -1.424 4.308 0.000) 4.538 1.301 ( -11.433 -3.028 0.000) 11.827 1.781 ( 0.746 23.826 0.000) 23.838 3.354 ( 4.571 -6.935 -0.000) 8.306 3.562 ( -1.240 3.005 0.000) 3.251 4.039 ( 1.045 -4.120 -0.000) 4.250 4.544 ( -2.409 0.726 0.000) 2.516 5.116 ( -8.461 31.715 0.000) 32.824 7.899 ( 7.319 -22.726 -0.000) 23.876======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( -0.000 1.923 4.801) 5.172 1.868 ( -0.000 27.340 4.745) 27.748 2.061 ( 0.000 2.998 -25.091) 25.269 3.158 ( 0.000 -13.270 3.299) 13.674 3.200 ( -0.000 -2.156 25.159) 25.251 3.561 ( -0.000 4.967 2.781) 5.692 4.807 ( 0.000 0.250 -8.827) 8.830 5.321 ( -0.000 22.642 3.927) 22.980 7.917 ( 0.000 -23.258 -8.164) 24.649======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( -12.259 -1.028 1.679) 12.416 1.812 ( -0.737 3.513 -25.804) 26.052 2.221 ( -0.132 25.127 4.146) 25.467 3.021 ( 0.072 -16.719 2.561) 16.915 3.423 ( 0.755 -3.267 20.171) 20.448 3.629 ( 3.978 5.385 2.449) 7.129 4.721 ( -0.679 0.109 -6.929) 6.963 5.690 ( 2.151 28.965 9.978) 30.711 7.509 ( 1.390 -27.462 -10.195) 29.327======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( -19.944 -2.702 -0.936) 20.148 1.577 ( -1.548 3.409 -24.017) 24.307 2.519 ( 1.708 19.193 3.791) 19.638 2.841 ( 0.011 -16.458 0.571) 16.468 3.564 ( 2.400 -3.513 14.035) 14.666 3.643 ( 8.141 4.273 2.631) 9.563 4.673 ( -2.261 0.036 -4.474) 5.012 6.090 ( 9.339 20.558 16.085) 27.723 7.094 ( -4.482 -19.642 -12.798) 23.868======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( -0.000 -1.661 2.292) 2.831 1.473 ( -0.000 3.599 -25.488) 25.741 1.978 ( -0.000 25.893 4.527) 26.286 3.224 ( 0.000 -13.113 2.337) 13.319 3.602 ( -0.000 5.527 1.464) 5.718 3.689 ( -0.000 -3.986 16.695) 17.165 4.636 ( 0.000 0.673 -5.859) 5.898 5.408 ( -0.000 32.278 3.451) 32.462 7.753 ( 0.000 -27.214 -6.037) 27.875======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( -9.225 -1.790 -4.881) 10.589 1.266 ( -3.660 2.586 -16.340) 16.943 2.309 ( 0.502 24.783 3.220) 24.996 3.065 ( 1.641 -16.796 1.225) 16.921 3.662 ( 3.817 5.931 0.915) 7.112 3.790 ( 0.689 -5.424 11.162) 12.429 4.599 ( -1.816 0.449 -3.657) 4.107 5.885 ( -3.060 37.200 6.582) 37.901 7.317 ( 4.158 -32.227 -6.310) 33.101======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( -1.384 4.456 -12.633) 13.467 1.354 ( -20.208 -4.160 -0.498) 20.637 2.596 ( 1.692 22.039 2.311) 22.224 2.836 ( 2.955 -19.044 -0.615) 19.281 3.662 ( 9.196 5.349 0.597) 10.655 3.806 ( 1.219 -6.282 5.316) 8.319 4.604 ( -3.708 0.042 -1.555) 4.021 6.423 ( -2.115 26.925 12.155) 29.617 6.818 ( 3.267 -25.089 -10.694) 27.468======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( -0.271 3.512 0.000) 3.523 1.562 ( -24.685 -4.118 0.000) 25.026 2.543 ( 3.983 -23.007 -0.000) 23.349 2.837 ( 2.265 20.469 0.000) 20.594 3.584 ( 14.962 4.443 -0.000) 15.608 3.745 ( 1.760 -6.376 -0.000) 6.614 4.647 ( -5.522 -0.189 0.000) 5.525 6.202 ( 11.035 -35.882 -0.000) 37.540 7.040 ( -10.286 34.532 0.000) 36.031======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( -0.000 4.597 -13.861) 14.603 1.190 ( -0.000 -3.550 0.434) 3.576 2.055 ( -0.000 25.356 1.933) 25.430 3.261 ( -0.000 -12.971 0.841) 12.998 3.615 ( -0.000 6.126 0.095) 6.127 3.955 ( -0.000 -5.214 6.099) 8.024 4.548 ( 0.000 0.713 -1.892) 2.022 5.465 ( -0.000 37.754 1.375) 37.779 7.655 ( 0.000 -29.148 -2.309) 29.239======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( -1.063 5.253 0.000) 5.359 1.214 ( -11.880 -4.409 0.000) 12.672 2.349 ( 0.782 24.907 0.000) 24.919 3.078 ( 2.586 -16.843 -0.000) 17.040 3.670 ( 3.413 6.082 0.000) 6.974 3.920 ( 0.725 -6.174 -0.000) 6.217 4.557 ( -2.224 0.407 0.000) 2.261 5.964 ( -6.080 40.618 0.000) 41.071 7.242 ( 6.044 -34.369 -0.000) 34.896======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 1.10e-04 1.10e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -0.000 -0.908 -5.343) 5.420 1.124 ( -0.000 1.082 -7.822) 7.896 2.617 ( -0.000 23.166 1.957) 23.249 2.873 ( -0.000 -20.594 0.834) 20.611 3.766 ( -0.000 6.701 0.287) 6.707 3.820 ( -0.000 -6.278 5.372) 8.263 4.560 ( 0.000 0.230 -1.970) 1.983 6.377 ( -0.000 40.566 4.039) 40.766 6.878 ( -0.000 -38.346 -3.737) 38.527=================== 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 3/19773 10.0 149.696 149.696 149.696 0.000 -0.000 -0.000 3/19773 20.0 68.444 68.444 68.444 0.000 -0.000 -0.000 3/19773 30.0 40.722 40.722 40.722 0.000 -0.000 -0.000 3/19773 40.0 27.772 27.772 27.772 0.000 -0.000 -0.000 3/19773 50.0 20.669 20.669 20.669 0.000 -0.000 -0.000 3/19773 60.0 16.313 16.313 16.313 0.000 -0.000 -0.000 3/19773 70.0 13.423 13.423 13.423 0.000 -0.000 -0.000 3/19773 80.0 11.388 11.388 11.388 0.000 -0.000 -0.000 3/19773 90.0 9.887 9.887 9.887 0.000 -0.000 -0.000 3/19773 100.0 8.738 8.738 8.738 0.000 -0.000 -0.000 3/19773 110.0 7.832 7.832 7.832 0.000 -0.000 -0.000 3/19773 120.0 7.099 7.099 7.099 0.000 -0.000 -0.000 3/19773 130.0 6.494 6.494 6.494 0.000 -0.000 -0.000 3/19773 140.0 5.986 5.986 5.986 0.000 -0.000 -0.000 3/19773 150.0 5.553 5.553 5.553 0.000 -0.000 -0.000 3/19773 160.0 5.180 5.180 5.180 0.000 -0.000 -0.000 3/19773 170.0 4.855 4.855 4.855 0.000 -0.000 -0.000 3/19773 180.0 4.570 4.570 4.570 0.000 -0.000 -0.000 3/19773 190.0 4.316 4.316 4.316 0.000 -0.000 -0.000 3/19773 200.0 4.090 4.090 4.090 0.000 -0.000 -0.000 3/19773 210.0 3.886 3.886 3.886 0.000 -0.000 -0.000 3/19773 220.0 3.703 3.703 3.703 0.000 -0.000 -0.000 3/19773 230.0 3.536 3.536 3.536 0.000 -0.000 -0.000 3/19773 240.0 3.383 3.383 3.383 0.000 -0.000 -0.000 3/19773 250.0 3.244 3.244 3.244 0.000 -0.000 -0.000 3/19773 260.0 3.115 3.115 3.115 0.000 -0.000 -0.000 3/19773 270.0 2.997 2.997 2.997 0.000 -0.000 -0.000 3/19773 280.0 2.887 2.887 2.887 0.000 -0.000 -0.000 3/19773 290.0 2.786 2.786 2.786 0.000 -0.000 -0.000 3/19773 300.0 2.691 2.691 2.691 0.000 -0.000 -0.000 3/19773 310.0 2.602 2.602 2.602 0.000 -0.000 -0.000 3/19773 320.0 2.519 2.519 2.519 0.000 -0.000 -0.000 3/19773 330.0 2.442 2.442 2.442 0.000 -0.000 -0.000 3/19773 340.0 2.369 2.369 2.369 0.000 -0.000 -0.000 3/19773 350.0 2.300 2.300 2.300 0.000 -0.000 -0.000 3/19773 360.0 2.235 2.235 2.235 0.000 -0.000 -0.000 3/19773 370.0 2.174 2.174 2.174 0.000 -0.000 -0.000 3/19773 380.0 2.116 2.116 2.116 0.000 -0.000 -0.000 3/19773 390.0 2.061 2.061 2.061 0.000 -0.000 -0.000 3/19773 400.0 2.009 2.009 2.009 0.000 -0.000 -0.000 3/19773 410.0 1.959 1.959 1.959 0.000 -0.000 -0.000 3/19773 420.0 1.912 1.912 1.912 0.000 -0.000 -0.000 3/19773 430.0 1.867 1.867 1.867 0.000 -0.000 -0.000 3/19773 440.0 1.824 1.824 1.824 0.000 -0.000 -0.000 3/19773 450.0 1.783 1.783 1.783 0.000 -0.000 -0.000 3/19773 460.0 1.744 1.744 1.744 0.000 -0.000 -0.000 3/19773 470.0 1.707 1.707 1.707 0.000 -0.000 -0.000 3/19773 480.0 1.671 1.671 1.671 0.000 -0.000 -0.000 3/19773 490.0 1.637 1.637 1.637 0.000 -0.000 -0.000 3/19773 500.0 1.604 1.604 1.604 0.000 -0.000 -0.000 3/19773 510.0 1.572 1.572 1.572 0.000 -0.000 -0.000 3/19773 520.0 1.542 1.542 1.542 0.000 -0.000 -0.000 3/19773 530.0 1.512 1.512 1.512 0.000 -0.000 -0.000 3/19773 540.0 1.484 1.484 1.484 0.000 -0.000 -0.000 3/19773 550.0 1.457 1.457 1.457 0.000 -0.000 -0.000 3/19773 560.0 1.431 1.431 1.431 0.000 -0.000 -0.000 3/19773 570.0 1.406 1.406 1.406 0.000 -0.000 -0.000 3/19773 580.0 1.381 1.381 1.381 0.000 -0.000 -0.000 3/19773 590.0 1.358 1.358 1.358 0.000 -0.000 -0.000 3/19773 600.0 1.335 1.335 1.335 0.000 -0.000 -0.000 3/19773 610.0 1.313 1.313 1.313 0.000 -0.000 -0.000 3/19773 620.0 1.292 1.292 1.292 0.000 -0.000 -0.000 3/19773 630.0 1.271 1.271 1.271 0.000 -0.000 -0.000 3/19773 640.0 1.251 1.251 1.251 0.000 -0.000 -0.000 3/19773 650.0 1.232 1.232 1.232 0.000 -0.000 -0.000 3/19773 660.0 1.213 1.213 1.213 0.000 -0.000 -0.000 3/19773 670.0 1.195 1.195 1.195 0.000 -0.000 -0.000 3/19773 680.0 1.177 1.177 1.177 0.000 -0.000 -0.000 3/19773 690.0 1.160 1.160 1.160 0.000 -0.000 -0.000 3/19773 700.0 1.144 1.144 1.144 0.000 -0.000 -0.000 3/19773 710.0 1.127 1.127 1.127 0.000 -0.000 -0.000 3/19773 720.0 1.112 1.112 1.112 0.000 -0.000 -0.000 3/19773 730.0 1.096 1.096 1.096 0.000 -0.000 -0.000 3/19773 740.0 1.082 1.082 1.082 0.000 -0.000 -0.000 3/19773 750.0 1.067 1.067 1.067 0.000 -0.000 -0.000 3/19773 760.0 1.053 1.053 1.053 0.000 -0.000 -0.000 3/19773 770.0 1.039 1.039 1.039 0.000 -0.000 -0.000 3/19773 780.0 1.026 1.026 1.026 0.000 -0.000 -0.000 3/19773 790.0 1.013 1.013 1.013 0.000 -0.000 -0.000 3/19773 800.0 1.000 1.000 1.000 0.000 -0.000 -0.000 3/19773 810.0 0.988 0.988 0.988 0.000 -0.000 -0.000 3/19773 820.0 0.976 0.976 0.976 0.000 -0.000 -0.000 3/19773 830.0 0.964 0.964 0.964 0.000 -0.000 -0.000 3/19773 840.0 0.953 0.953 0.953 0.000 -0.000 -0.000 3/19773 850.0 0.941 0.941 0.941 0.000 -0.000 -0.000 3/19773 860.0 0.930 0.930 0.930 0.000 -0.000 -0.000 3/19773 870.0 0.920 0.920 0.920 0.000 -0.000 -0.000 3/19773 880.0 0.909 0.909 0.909 0.000 -0.000 -0.000 3/19773 890.0 0.899 0.899 0.899 0.000 -0.000 -0.000 3/19773 900.0 0.889 0.889 0.889 0.000 -0.000 -0.000 3/19773 910.0 0.879 0.879 0.879 0.000 -0.000 -0.000 3/19773 920.0 0.870 0.870 0.870 0.000 -0.000 -0.000 3/19773 930.0 0.860 0.860 0.860 0.000 -0.000 -0.000 3/19773 940.0 0.851 0.851 0.851 0.000 -0.000 -0.000 3/19773 950.0 0.842 0.842 0.842 0.000 -0.000 -0.000 3/19773 960.0 0.833 0.833 0.833 0.000 -0.000 -0.000 3/19773 970.0 0.825 0.825 0.825 0.000 -0.000 -0.000 3/19773 980.0 0.816 0.816 0.816 0.000 -0.000 -0.000 3/19773 990.0 0.808 0.808 0.808 0.000 -0.000 -0.000 3/19773 1000.0 0.800 0.800 0.800 0.000 -0.000 -0.000 3/19773Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:49:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|