# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/aae977ea-9a8b-4f06-b21f-86f881adfea0/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 Na2Se / Fm-3m (225) / materials id 1266](https://mdr.nims.go.jp/datasets/31dd0cb8-30c1-47d0-a567-aa1d38963a55) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:47:03]-------------------------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 3.386121280000000 3.386121280000000 b 3.386121280000000 0.000000000000000 3.386121280000000 c 3.386121280000000 3.386121280000000 0.000000000000000Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.772242560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.772242560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.772242560000000Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 *9 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 10 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 3 11 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 3 12 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 13.544485119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.544485119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.544485119999999Atomic positions (fractional): *1 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 2 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 2 11 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 2 12 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 2 13 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 2 14 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 2 15 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 2 16 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 2 17 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 2 26 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 2 27 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 2 28 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 2 29 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 2 30 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 2 31 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 2 32 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 2 33 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 2 42 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 2 43 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 2 44 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 2 45 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 2 46 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 2 47 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 2 48 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 2 49 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 2 58 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 2 59 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 2 60 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 2 61 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 2 62 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 2 63 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 2 64 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 2 *65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 3 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 3 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 3 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 3 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 3 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 3 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 3 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 3 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 3 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 3 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 3 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 3 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 3 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 3 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 3 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 3 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 3 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 3 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 3 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 3 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 3 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 3 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 3 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 3 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 3 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 3 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 3 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 3 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 3 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9719228 0.0000000 0.0000000 0.0000000 3.9719228 0.0000000 0.0000000 0.0000000 3.9719228-------------------------- Born effective charges -------------------------- 1 Na 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 2 Na 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 3 Se -1.9321176 0.0000000 0.0000000 0.0000000 -1.9321176 0.0000000 0.0000000 0.0000000 -1.9321176----------------------------------------------------------------------------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 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:47:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:47:08]-------------------------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 3.386121280000000 3.386121280000000 b 3.386121280000000 0.000000000000000 3.386121280000000 c 3.386121280000000 3.386121280000000 0.000000000000000Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960-------------------------------- supercell ---------------------------------Lattice vectors: a 13.544485119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.544485119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.544485119999999Atomic positions (fractional): 1 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 9 65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 65 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 65 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 65 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 65 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 65 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 65 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 65 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 65 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 65 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 65 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 65 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 65 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 65 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 65 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 65 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 65 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 65 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 65 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 65 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 65 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 65 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 65 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 65 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 65 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 65 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 65 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 65 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 65 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 65 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 65 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 65 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9719228 0.0000000 0.0000000 0.0000000 3.9719228 0.0000000 0.0000000 0.0000000 3.9719228-------------------------- Born effective charges -------------------------- 1 Na 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 2 Na 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 3 Se -1.9321176 0.0000000 0.0000000 0.0000000 -1.9321176 0.0000000 0.0000000 0.0000000 -1.9321176----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy)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 18:47:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:47:10]-------------------------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 3.386121280000000 3.386121280000000 b 3.386121280000000 0.000000000000000 3.386121280000000 c 3.386121280000000 3.386121280000000 0.000000000000000Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960-------------------------------- supercell ---------------------------------Lattice vectors: a 13.544485119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.544485119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.544485119999999Atomic positions (fractional): 1 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 9 65 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 65 66 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 65 67 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 65 68 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 65 69 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 65 70 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 65 71 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 65 72 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 65 73 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 65 74 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 65 75 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 65 76 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 65 77 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 65 78 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 65 79 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 65 80 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 65 81 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 65 82 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 65 83 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 65 84 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 65 85 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 65 86 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 65 87 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 65 88 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 65 89 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 65 90 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 65 91 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 65 92 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 65 93 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 65 94 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 65 95 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 65 96 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.9719228 0.0000000 0.0000000 0.0000000 3.9719228 0.0000000 0.0000000 0.0000000 3.9719228-------------------------- Born effective charges -------------------------- 1 Na 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 2 Na 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 0.0000000 0.0000000 0.0000000 0.9660588 3 Se -1.9321176 0.0000000 0.0000000 0.0000000 -1.9321176 0.0000000 0.0000000 0.0000000 -1.9321176----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 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: 0.20Running 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: 0.00e+00 0.00e+00 4.63e-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 4.758 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.289 ( 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: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.475 ( -13.609 13.609 13.609) 23.572 0.475 ( -13.609 13.609 13.609) 23.572 0.802 ( -23.306 23.306 23.306) 40.367 4.765 ( -0.339 0.339 0.339) 0.587 4.765 ( -0.339 0.339 0.339) 0.587 5.273 ( 0.915 -0.915 -0.915) 1.586 5.274 ( 0.841 -0.841 -0.841) 1.456 5.274 ( 0.841 -0.841 -0.841) 1.456 6.373 ( 2.046 -2.046 -2.046) 3.544======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( -12.234 12.234 12.234) 21.190 0.918 ( -12.234 12.234 12.234) 21.190 1.582 ( -22.366 22.366 22.366) 38.738 4.774 ( -0.070 0.070 0.070) 0.121 4.774 ( -0.070 0.070 0.070) 0.121 5.224 ( 2.046 -2.046 -2.046) 3.543 5.236 ( 1.287 -1.287 -1.287) 2.230 5.236 ( 1.287 -1.287 -1.287) 2.230 6.273 ( 3.734 -3.734 -3.734) 6.467======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( -10.304 10.304 10.304) 17.847 1.303 ( -10.304 10.304 10.304) 17.847 2.320 ( -20.850 20.850 20.850) 36.114 4.764 ( 0.664 -0.664 -0.664) 1.150 4.764 ( 0.664 -0.664 -0.664) 1.150 5.128 ( 3.669 -3.669 -3.669) 6.354 5.191 ( 1.344 -1.344 -1.344) 2.328 5.191 ( 1.344 -1.344 -1.344) 2.328 6.128 ( 4.583 -4.583 -4.583) 7.938======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( -7.979 7.979 7.979) 13.819 1.615 ( -7.979 7.979 7.979) 13.819 2.990 ( -18.241 18.241 18.241) 31.594 4.733 ( 1.077 -1.077 -1.077) 1.865 4.733 ( 1.077 -1.077 -1.077) 1.865 4.978 ( 4.886 -4.886 -4.886) 8.463 5.145 ( 1.341 -1.341 -1.341) 2.323 5.145 ( 1.341 -1.341 -1.341) 2.323 5.968 ( 4.787 -4.787 -4.787) 8.291======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.841 ( -5.168 5.168 5.168) 8.951 1.841 ( -5.168 5.168 5.168) 8.951 3.535 ( -13.125 13.125 13.125) 22.733 4.699 ( 0.810 -0.810 -0.810) 1.402 4.699 ( 0.810 -0.810 -0.810) 1.402 4.824 ( 3.599 -3.599 -3.599) 6.234 5.100 ( 1.213 -1.213 -1.213) 2.102 5.100 ( 1.213 -1.213 -1.213) 2.102 5.804 ( 4.740 -4.740 -4.740) 8.210======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.961 ( -1.808 1.808 1.808) 3.132 1.961 ( -1.808 1.808 1.808) 3.132 3.843 ( -4.581 4.581 4.581) 7.935 4.681 ( 0.257 -0.257 -0.257) 0.445 4.681 ( 0.257 -0.257 -0.257) 0.445 4.756 ( 0.544 -0.544 -0.544) 0.942 5.069 ( 0.536 -0.536 -0.536) 0.929 5.069 ( 0.536 -0.536 -0.536) 0.929 5.669 ( 2.536 -2.536 -2.536) 4.392======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( -0.000 0.000 23.514) 23.514 0.540 ( -0.000 0.000 23.514) 23.514 0.936 ( -0.000 0.000 40.349) 40.349 4.710 ( 0.000 -0.000 -4.114) 4.114 4.710 ( 0.000 -0.000 -4.114) 4.114 5.197 ( 0.000 -0.000 -7.972) 7.972 5.315 ( -0.000 0.000 2.229) 2.229 5.315 ( -0.000 0.000 2.229) 2.229 6.427 ( -0.000 0.000 1.687) 1.687======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.882 ( -6.420 6.420 20.314) 22.250 0.899 ( -7.140 7.140 20.848) 23.165 1.513 ( -11.099 11.099 34.498) 37.901 4.668 ( -1.288 1.288 -6.062) 6.330 4.721 ( -4.549 4.549 -5.932) 8.751 5.098 ( -1.142 1.142 -11.570) 11.682 5.313 ( 2.756 -2.756 3.270) 5.087 5.327 ( 1.569 -1.569 3.169) 3.868 6.380 ( 5.418 -5.418 2.224) 7.978======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( -7.212 7.212 16.859) 19.705 1.288 ( -6.781 6.781 18.743) 21.054 2.172 ( -15.283 15.283 27.596) 35.053 4.626 ( -1.990 1.990 -7.987) 8.468 4.738 ( -3.251 3.251 -7.935) 9.170 4.999 ( -3.275 3.275 -13.884) 14.637 5.267 ( 5.204 -5.204 4.460) 8.605 5.319 ( 2.755 -2.755 4.078) 5.640 6.255 ( 7.406 -7.406 2.106) 10.683======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( -6.005 6.005 14.111) 16.469 1.621 ( -4.682 4.682 16.771) 18.031 2.814 ( -16.303 16.303 21.459) 31.497 4.579 ( -2.556 2.556 -9.270) 9.950 4.675 ( -1.599 1.599 -12.204) 12.411 4.937 ( -5.041 5.041 -14.391) 16.059 5.183 ( 7.544 -7.544 6.931) 12.723 5.295 ( 3.746 -3.746 4.574) 6.999 6.103 ( 7.930 -7.930 2.279) 11.444======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.838 ( -3.623 3.623 11.506) 12.595 1.875 ( -2.008 2.008 14.343) 14.622 3.375 ( -14.261 14.261 14.745) 24.984 4.540 ( -3.554 3.554 -9.381) 10.643 4.560 ( -2.278 2.278 -14.854) 15.199 4.878 ( -3.976 3.976 -14.234) 15.305 5.107 ( 6.957 -6.957 9.580) 13.732 5.252 ( 4.558 -4.558 4.516) 7.871 5.950 ( 8.068 -8.068 2.875) 11.767======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.998 ( -0.323 0.323 8.396) 8.409 2.032 ( 1.162 -1.162 11.303) 11.421 3.756 ( -8.054 8.054 5.811) 12.787 4.460 ( -4.305 4.305 -15.386) 16.547 4.535 ( -4.942 4.942 -8.164) 10.747 4.823 ( -3.627 3.627 -9.027) 10.382 5.080 ( 4.628 -4.628 8.026) 10.356 5.193 ( 4.845 -4.845 4.081) 7.975 5.815 ( 7.253 -7.253 5.228) 11.513======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.038 ( 3.358 -3.358 4.686) 6.672 2.074 ( 4.741 -4.741 7.706) 10.214 3.854 ( 0.454 -0.454 -3.709) 3.764 4.405 ( -6.194 6.194 -15.235) 17.573 4.580 ( -5.957 5.957 -5.866) 10.266 4.842 ( -2.878 2.878 -2.072) 4.568 5.072 ( 1.823 -1.823 4.410) 5.109 5.131 ( 4.218 -4.218 3.392) 6.862 5.772 ( 3.691 -3.691 9.817) 11.119======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.954 ( 6.735 -6.735 1.012) 9.579 1.992 ( 8.231 -8.231 3.963) 12.297 3.653 ( 9.309 -9.309 -11.607) 17.550 4.406 ( -7.852 7.852 -12.735) 16.896 4.667 ( -5.885 5.885 -2.862) 8.800 4.888 ( -1.357 1.357 2.755) 3.358 5.083 ( 2.750 -2.750 2.169) 4.454 5.116 ( -1.708 1.708 2.893) 3.769 5.855 ( 0.264 -0.264 11.254) 11.260======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.762 ( 9.539 -9.539 -1.916) 13.626 1.796 ( 11.145 -11.145 0.698) 15.777 3.200 ( 16.360 -16.360 -15.033) 27.592 4.459 ( -8.161 8.161 -10.555) 15.640 4.775 ( -4.473 4.473 0.757) 6.371 4.982 ( -3.151 3.151 4.087) 6.047 5.054 ( 0.794 -0.794 -0.165) 1.135 5.195 ( -1.603 1.603 3.799) 4.424 5.988 ( -1.300 1.300 9.406) 9.584======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( 11.941 -11.941 -3.681) 17.284 1.509 ( 13.471 -13.471 -1.750) 19.131 2.603 ( 20.959 -20.959 -14.227) 32.878 4.527 ( -7.291 7.291 -8.727) 13.509 4.872 ( -0.647 0.647 4.744) 4.831 5.048 ( -2.574 2.574 -3.678) 5.175 5.100 ( -3.562 3.562 2.346) 5.557 5.266 ( -0.354 0.354 4.553) 4.580 6.124 ( -2.456 2.456 7.091) 7.896======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( 14.190 -14.190 -3.685) 20.404 1.152 ( 15.387 -15.387 -2.892) 21.951 1.946 ( 24.444 -24.444 -9.887) 35.955 4.591 ( -5.765 5.765 -5.958) 10.098 4.887 ( 3.138 -3.138 3.419) 5.602 5.105 ( -5.244 5.244 -2.647) 7.874 5.190 ( -2.809 2.809 0.977) 4.091 5.307 ( 0.643 -0.643 2.972) 3.108 6.255 ( -3.064 3.064 4.395) 6.172======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( 16.605 -16.605 0.000) 23.483 0.772 ( 16.080 -16.080 0.000) 22.741 1.293 ( 27.225 -27.225 0.000) 38.501 4.664 ( -4.003 4.003 0.000) 5.661 4.832 ( 2.957 -2.957 0.000) 4.182 5.198 ( -3.930 3.930 0.000) 5.558 5.250 ( -1.820 1.820 0.000) 2.574 5.306 ( 0.762 -0.762 0.000) 1.077 6.348 ( -2.546 2.546 0.000) 3.600======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( -0.000 0.000 22.508) 22.508 1.064 ( -0.000 0.000 22.508) 22.508 1.814 ( -0.000 0.000 36.557) 36.557 4.578 ( 0.000 -0.000 -7.419) 7.419 4.578 ( 0.000 -0.000 -7.419) 7.419 4.934 ( 0.000 -0.000 -14.984) 14.984 5.382 ( -0.000 0.000 3.458) 3.458 5.382 ( -0.000 0.000 3.458) 3.458 6.483 ( -0.000 0.000 3.102) 3.102======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -3.157 3.157 20.749) 21.224 1.381 ( -5.053 5.053 21.160) 22.334 2.277 ( -5.745 5.745 31.818) 32.839 4.496 ( -0.964 0.964 -8.972) 9.075 4.536 ( -3.916 3.916 -9.901) 11.344 4.762 ( -1.466 1.466 -17.609) 17.730 5.400 ( 2.071 -2.071 4.164) 5.091 5.409 ( 1.246 -1.246 3.849) 4.233 6.454 ( 5.608 -5.608 4.017) 8.890======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.657 ( -3.750 3.750 18.353) 19.104 1.734 ( -4.804 4.804 20.086) 21.203 2.776 ( -9.578 9.578 24.704) 28.174 4.417 ( -1.772 1.772 -10.311) 10.611 4.474 ( -2.030 2.030 -14.740) 15.017 4.631 ( -5.153 5.153 -17.356) 18.824 5.386 ( 3.939 -3.939 5.402) 7.759 5.413 ( 2.367 -2.367 4.046) 5.251 6.341 ( 8.353 -8.353 4.915) 12.795======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.927 ( -2.560 2.560 15.972) 16.377 2.035 ( -1.803 1.803 19.058) 19.228 3.254 ( -11.286 11.286 16.506) 22.961 4.323 ( -1.937 1.937 -17.877) 18.086 4.349 ( -2.957 2.957 -10.826) 11.606 4.577 ( -6.136 6.136 -15.887) 18.102 5.348 ( 5.295 -5.295 6.681) 10.035 5.392 ( 3.479 -3.479 3.845) 6.244 6.200 ( 9.082 -9.082 5.515) 13.978======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.122 ( 0.178 -0.178 13.084) 13.087 2.239 ( 1.999 -1.999 17.040) 17.273 3.627 ( -9.008 9.008 6.605) 14.350 4.180 ( -3.615 3.615 -17.710) 18.434 4.316 ( -4.835 4.835 -10.077) 12.179 4.559 ( -6.896 6.896 -11.939) 15.415 5.299 ( 5.698 -5.698 6.401) 10.291 5.343 ( 4.381 -4.381 3.381) 7.058 6.067 ( 8.370 -8.370 6.777) 13.640======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.205 ( 3.905 -3.905 9.271) 10.791 2.324 ( 5.946 -5.946 13.553) 15.950 3.780 ( -3.035 3.035 -4.083) 5.924 4.097 ( -5.599 5.599 -14.888) 16.863 4.346 ( -6.953 6.953 -8.093) 12.735 4.636 ( -8.316 8.316 -5.864) 13.142 5.231 ( 5.476 -5.476 4.338) 8.876 5.274 ( 4.706 -4.706 2.947) 7.278 5.995 ( 5.687 -5.687 9.306) 12.300======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.155 ( 7.489 -7.489 5.107) 11.758 2.276 ( 9.553 -9.553 9.053) 16.263 3.682 ( 4.073 -4.073 -10.302) 11.803 4.101 ( -7.199 7.199 -10.388) 14.545 4.445 ( -8.351 8.351 -5.511) 13.033 4.767 ( -7.163 7.163 -3.131) 10.602 5.175 ( 2.692 -2.692 3.733) 5.332 5.201 ( 4.363 -4.363 2.586) 6.690 6.016 ( 2.519 -2.519 10.037) 10.650======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 10.215 -10.215 1.656) 14.541 2.103 ( 12.351 -12.351 4.808) 18.117 3.376 ( 11.825 -11.825 -10.889) 19.956 4.174 ( -7.820 7.820 -7.248) 13.222 4.592 ( -8.669 8.669 -2.967) 12.614 4.888 ( -5.884 5.884 -1.307) 8.424 5.135 ( 3.770 -3.770 1.962) 5.680 5.204 ( -1.101 1.101 3.742) 4.053 6.085 ( 0.689 -0.689 7.744) 7.805======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.741 ( 12.141 -12.141 -0.294) 17.173 1.834 ( 14.352 -14.352 1.541) 20.355 2.927 ( 17.936 -17.936 -7.177) 26.361 4.283 ( -7.454 7.454 -4.264) 11.372 4.764 ( -8.192 8.192 -0.749) 11.610 5.007 ( -5.260 5.260 -0.293) 7.444 5.070 ( 3.479 -3.479 0.763) 4.979 5.282 ( -1.904 1.904 2.604) 3.746 6.154 ( -0.797 0.797 4.148) 4.298======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( 13.535 -13.535 0.000) 19.141 1.498 ( 15.593 -15.593 0.000) 22.052 2.426 ( 22.128 -22.128 0.000) 31.293 4.417 ( -6.587 6.587 0.000) 9.315 4.940 ( -7.294 7.294 0.000) 10.316 4.991 ( 3.701 -3.701 0.000) 5.234 5.114 ( -4.209 4.209 0.000) 5.953 5.327 ( -0.535 0.535 0.000) 0.757 6.216 ( -2.459 2.459 0.000) 3.478======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( -0.000 0.000 21.178) 21.178 1.560 ( -0.000 0.000 21.178) 21.178 2.579 ( -0.000 0.000 30.376) 30.376 4.377 ( 0.000 -0.000 -10.154) 10.154 4.377 ( 0.000 -0.000 -10.154) 10.154 4.532 ( 0.000 -0.000 -19.886) 19.886 5.466 ( -0.000 0.000 3.810) 3.810 5.466 ( -0.000 0.000 3.810) 3.810 6.565 ( -0.000 0.000 4.039) 4.039======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( -1.646 1.646 19.928) 20.064 1.852 ( -4.376 4.376 20.203) 21.129 2.931 ( -2.732 2.732 25.325) 25.618 4.265 ( -0.858 0.858 -11.326) 11.391 4.268 ( -0.782 0.782 -15.317) 15.357 4.333 ( -3.293 3.293 -17.687) 18.290 5.495 ( 1.313 -1.313 3.999) 4.409 5.496 ( 1.125 -1.125 3.712) 4.038 6.554 ( 4.982 -4.982 4.622) 8.427======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.074 ( -1.725 1.725 18.086) 18.249 2.185 ( -4.461 4.461 19.401) 20.401 3.264 ( -4.805 4.805 17.666) 18.928 4.073 ( -1.161 1.161 -19.621) 19.689 4.163 ( -1.993 1.993 -11.901) 12.230 4.269 ( -5.561 5.561 -14.049) 16.101 5.497 ( 2.627 -2.627 4.160) 5.578 5.497 ( 2.303 -2.303 3.297) 4.634 6.460 ( 7.854 -7.854 5.274) 12.296======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.289 ( -0.032 0.032 15.449) 15.449 2.466 ( -0.736 0.736 18.509) 18.539 3.526 ( -5.567 5.567 6.081) 9.948 3.903 ( -2.903 2.903 -17.647) 18.118 4.096 ( -3.867 3.867 -11.202) 12.466 4.271 ( -7.211 7.211 -9.926) 14.231 5.465 ( 4.060 -4.060 3.448) 6.698 5.466 ( 3.444 -3.444 2.610) 5.525 6.334 ( 8.455 -8.455 5.938) 13.351======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( 3.307 -3.307 11.376) 12.300 2.619 ( 4.673 -4.673 15.599) 16.941 3.630 ( -4.338 4.338 -7.019) 9.321 3.826 ( -4.909 4.909 -11.349) 13.304 4.097 ( -6.409 6.409 -8.818) 12.646 4.382 ( -8.844 8.844 -3.663) 13.033 5.389 ( 5.199 -5.199 1.870) 7.586 5.403 ( 4.206 -4.206 1.944) 6.258 6.229 ( 6.790 -6.790 6.777) 11.753======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( 7.027 -7.027 6.410) 11.826 2.603 ( 9.260 -9.260 9.848) 16.386 3.604 ( -1.374 1.374 -8.501) 8.720 3.848 ( -6.194 6.194 -7.344) 11.431 4.187 ( -8.558 8.558 -5.399) 13.253 4.555 ( -8.487 8.487 -1.778) 12.133 5.289 ( 4.578 -4.578 1.224) 6.589 5.324 ( 4.350 -4.350 1.456) 6.322 6.184 ( 3.947 -3.947 6.431) 8.515======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( 9.822 -9.822 2.246) 14.071 2.437 ( 11.997 -11.997 4.127) 17.461 3.481 ( 5.489 -5.489 -5.408) 9.460 3.940 ( -7.337 7.337 -3.731) 11.026 4.352 ( -9.479 9.479 -2.271) 13.597 4.718 ( -7.388 7.388 -1.128) 10.510 5.234 ( 1.322 -1.322 1.337) 2.299 5.242 ( 4.054 -4.054 0.918) 5.806 6.181 ( 1.840 -1.840 3.885) 4.676======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.011 ( 11.459 -11.459 0.000) 16.206 2.166 ( 13.632 -13.632 0.000) 19.279 3.239 ( 12.675 -12.675 0.000) 17.926 4.089 ( -7.556 7.556 0.000) 10.686 4.555 ( -9.347 9.347 0.000) 13.219 4.869 ( -6.486 6.486 0.000) 9.172 5.159 ( 3.773 -3.773 0.000) 5.336 5.250 ( -1.635 1.635 0.000) 2.312 6.176 ( 0.614 -0.614 0.000) 0.868======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( -0.000 0.000 19.672) 19.672 2.025 ( -0.000 0.000 19.672) 19.672 3.180 ( -0.000 0.000 22.330) 22.330 4.058 ( 0.000 -0.000 -21.162) 21.162 4.120 ( 0.000 -0.000 -12.354) 12.354 4.120 ( 0.000 -0.000 -12.354) 12.354 5.550 ( -0.000 0.000 3.426) 3.426 5.550 ( -0.000 0.000 3.426) 3.426 6.661 ( -0.000 0.000 4.252) 4.252======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.253 ( -0.831 0.831 18.397) 18.435 2.294 ( -4.130 4.130 18.615) 19.510 3.410 ( -0.298 0.298 16.386) 16.392 3.829 ( -0.568 0.568 -19.611) 19.628 3.988 ( -1.076 1.076 -12.885) 12.974 4.015 ( -3.400 3.400 -12.669) 13.551 5.572 ( 1.197 -1.197 2.906) 3.363 5.575 ( 0.976 -0.976 2.992) 3.295 6.656 ( 4.399 -4.399 4.241) 7.529======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.465 ( -0.228 0.228 15.920) 15.923 2.607 ( -4.617 4.617 17.545) 18.720 3.521 ( 0.767 -0.767 1.387) 1.761 3.659 ( -2.300 2.300 -13.924) 14.299 3.887 ( -2.845 2.845 -12.042) 12.696 4.016 ( -6.871 6.871 -6.539) 11.712 5.559 ( 2.467 -2.467 2.107) 4.076 5.567 ( 2.389 -2.389 2.002) 3.927 6.571 ( 7.013 -7.013 4.263) 10.795======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.602 ( 2.279 -2.279 11.226) 11.679 2.861 ( 0.261 -0.261 15.897) 15.901 3.447 ( -2.104 2.104 -10.790) 11.193 3.619 ( -3.749 3.749 -7.818) 9.447 3.860 ( -5.517 5.517 -8.826) 11.780 4.161 ( -8.380 8.380 -0.464) 11.860 5.509 ( 4.092 -4.092 0.675) 5.826 5.510 ( 3.541 -3.541 1.272) 5.166 6.452 ( 7.267 -7.267 4.020) 11.035======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.603 ( 5.664 -5.664 4.924) 9.403 2.902 ( 7.975 -7.975 7.765) 13.693 3.445 ( -5.363 5.363 -5.316) 9.262 3.646 ( -5.417 5.417 -5.160) 9.236 3.943 ( -8.065 8.065 -3.929) 12.063 4.353 ( -8.365 8.365 -0.048) 11.831 5.406 ( 4.994 -4.994 0.090) 7.063 5.432 ( 4.118 -4.118 0.615) 5.856 6.344 ( 5.558 -5.558 2.788) 8.340======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.468 ( 8.301 -8.301 0.000) 11.740 2.723 ( 10.748 -10.748 0.000) 15.200 3.500 ( -1.100 1.100 0.000) 1.556 3.757 ( -6.785 6.785 0.000) 9.596 4.122 ( -9.313 9.313 0.000) 13.170 4.537 ( -7.956 7.956 0.000) 11.251 5.301 ( 3.955 -3.955 0.000) 5.594 5.341 ( 4.191 -4.191 0.000) 5.927 6.260 ( 3.365 -3.365 0.000) 4.759======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.449 ( -0.000 0.000 17.424) 17.424 2.449 ( -0.000 0.000 17.424) 17.424 3.586 ( -0.000 0.000 13.383) 13.383 3.612 ( 0.000 -0.000 -17.021) 17.021 3.825 ( 0.000 -0.000 -13.319) 13.319 3.825 ( 0.000 -0.000 -13.319) 13.319 5.617 ( -0.000 0.000 2.380) 2.380 5.617 ( -0.000 0.000 2.380) 2.380 6.750 ( -0.000 0.000 3.376) 3.376======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.637 ( -0.067 0.067 14.640) 14.640 2.685 ( -4.156 4.156 15.251) 16.344 3.448 ( -0.345 0.345 -12.547) 12.557 3.595 ( 3.403 -3.403 -4.359) 6.493 3.697 ( -1.729 1.729 -11.970) 12.217 3.824 ( -6.206 6.206 0.386) 8.785 5.624 ( 1.344 -1.344 1.591) 2.478 5.627 ( 1.172 -1.172 1.481) 2.223 6.737 ( 3.950 -3.950 2.647) 6.181======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.758 ( 1.471 -1.471 8.242) 8.501 2.964 ( -5.887 5.887 12.712) 15.196 3.322 ( 1.526 -1.526 -9.039) 9.293 3.483 ( -0.637 0.637 -6.458) 6.521 3.654 ( -4.415 4.415 -6.920) 9.321 3.992 ( -7.035 7.035 1.467) 10.057 5.592 ( 2.640 -2.640 0.719) 3.802 5.593 ( 2.786 -2.786 0.419) 3.963 6.641 ( 6.349 -6.349 1.697) 9.138======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.743 ( 3.790 -3.790 0.000) 5.360 3.131 ( 7.028 -7.028 0.000) 9.939 3.245 ( -8.441 8.441 0.000) 11.938 3.502 ( -4.016 4.016 0.000) 5.680 3.746 ( -6.867 6.867 0.000) 9.711 4.170 ( -7.837 7.837 0.000) 11.083 5.513 ( 4.274 -4.274 0.000) 6.044 5.524 ( 3.600 -3.600 0.000) 5.091 6.500 ( 6.726 -6.726 0.000) 9.512======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.782 ( -0.000 0.000 10.061) 10.061 2.782 ( -0.000 0.000 10.061) 10.061 3.332 ( 0.000 -0.000 -6.695) 6.695 3.553 ( 0.000 -0.000 -8.747) 8.747 3.553 ( 0.000 -0.000 -8.747) 8.747 3.788 ( -0.000 0.000 4.414) 4.414 5.654 ( -0.000 0.000 0.852) 0.852 5.654 ( -0.000 0.000 0.852) 0.852 6.805 ( -0.000 0.000 1.307) 1.307======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.836 ( 0.720 -0.720 0.000) 1.018 2.901 ( -4.901 4.901 0.000) 6.931 3.296 ( 0.099 -0.099 0.000) 0.140 3.465 ( 2.266 -2.266 0.000) 3.204 3.528 ( -2.523 2.523 0.000) 3.569 3.870 ( -4.570 4.570 0.000) 6.464 5.643 ( 1.415 -1.415 0.000) 2.001 5.643 ( 1.389 -1.389 0.000) 1.965 6.768 ( 3.760 -3.760 0.000) 5.318======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( -0.000 9.191 19.556) 21.608 1.192 ( -0.000 10.525 19.999) 22.600 1.986 ( -0.000 14.772 31.500) 34.791 4.535 ( 0.000 -3.682 -7.241) 8.124 4.754 ( -0.000 12.637 -8.233) 15.083 4.954 ( 0.000 1.504 -14.810) 14.887 5.297 ( 0.000 -7.258 3.319) 7.981 5.376 ( -0.000 -1.124 4.586) 4.722 6.358 ( 0.000 -8.581 2.773) 9.017======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.505 ( -0.930 9.043 17.384) 19.617 1.549 ( -1.981 9.947 18.680) 21.256 2.530 ( -7.196 15.675 25.562) 30.836 4.425 ( -4.922 -5.025 -8.688) 11.178 4.751 ( 3.948 8.085 -13.604) 16.310 4.838 ( -3.817 7.785 -14.270) 16.698 5.236 ( -0.239 -10.421 3.724) 11.069 5.397 ( 3.328 -2.586 6.120) 7.430 6.264 ( 4.493 -8.600 3.152) 10.202======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.794 ( -0.442 7.498 15.149) 16.909 1.867 ( 0.424 7.833 17.295) 18.991 3.065 ( -11.463 14.513 18.698) 26.299 4.329 ( -7.637 -5.791 -10.025) 13.869 4.605 ( 0.398 4.165 -17.257) 17.756 4.831 ( -0.302 12.547 -13.926) 18.747 5.156 ( -1.008 -12.848 4.413) 13.622 5.384 ( 5.738 -4.490 8.011) 10.829 6.146 ( 7.413 -6.695 3.442) 10.565======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( 1.825 4.980 12.694) 13.758 2.101 ( 4.060 5.149 15.161) 16.518 3.514 ( -11.966 10.310 10.544) 18.991 4.244 ( -9.681 -5.279 -10.787) 15.426 4.465 ( -3.077 3.481 -17.155) 17.772 4.818 ( 1.728 13.880 -12.151) 18.528 5.071 ( -2.705 -14.112 3.746) 14.849 5.358 ( 7.157 -4.505 9.861) 12.990 6.027 ( 9.462 -4.396 3.918) 11.145======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.143 ( 5.440 1.747 9.423) 11.020 2.228 ( 8.148 1.844 12.046) 14.659 3.774 ( -7.358 3.514 1.054) 8.222 4.195 ( -11.503 -2.440 -11.127) 16.189 4.374 ( -7.888 1.560 -14.281) 16.389 4.854 ( 1.875 14.211 -6.281) 15.650 4.977 ( -4.609 -13.910 0.940) 14.683 5.348 ( 8.483 -1.812 10.125) 13.333 5.937 ( 9.304 -1.673 6.167) 11.287======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( -0.000 5.956 20.163) 21.025 1.647 ( -0.000 7.366 19.890) 21.210 2.665 ( -0.000 7.852 27.524) 28.622 4.337 ( 0.000 -3.264 -10.147) 10.659 4.517 ( 0.000 11.299 -11.958) 16.452 4.558 ( 0.000 1.901 -19.525) 19.617 5.379 ( 0.000 -7.543 3.757) 8.427 5.486 ( -0.000 1.095 4.818) 4.941 6.447 ( 0.000 -9.271 4.594) 10.346======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.915 ( 1.371 6.208 18.311) 19.383 1.982 ( -2.923 6.771 19.123) 20.496 3.063 ( -4.566 8.745 20.642) 22.879 4.195 ( -3.750 -3.869 -11.868) 13.034 4.356 ( -0.034 2.821 -19.241) 19.446 4.514 ( -0.624 12.722 -13.981) 18.913 5.324 ( -1.392 -10.985 3.743) 11.689 5.537 ( 3.786 1.063 5.678) 6.907 6.363 ( 4.165 -10.192 5.001) 12.093======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.154 ( 2.448 4.731 16.090) 16.948 2.274 ( 0.296 3.900 18.235) 18.650 3.416 ( -7.930 7.697 11.475) 15.931 4.062 ( -5.384 -2.390 -14.133) 15.311 4.196 ( -3.764 1.844 -16.845) 17.359 4.518 ( 0.441 14.976 -12.303) 19.387 5.246 ( -2.774 -14.047 3.391) 14.715 5.554 ( 7.096 1.030 6.266) 9.522 6.248 ( 6.412 -9.098 5.153) 12.265======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( 5.488 1.933 12.907) 14.158 2.462 ( 5.354 -0.021 16.050) 16.919 3.647 ( -7.825 4.203 0.403) 8.891 3.956 ( -6.461 0.982 -14.201) 15.632 4.111 ( -9.396 -0.257 -12.530) 15.664 4.586 ( 0.594 17.939 -7.281) 19.370 5.142 ( -3.942 -16.757 2.336) 17.372 5.544 ( 9.810 2.132 5.890) 11.639 6.144 ( 6.514 -6.633 6.035) 11.083======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.355 ( 9.621 -1.575 8.573) 12.982 2.508 ( 10.319 -4.152 11.711) 16.152 3.691 ( -3.268 0.550 -7.946) 8.609 3.924 ( -8.167 3.404 -10.351) 13.617 4.128 ( -15.172 -1.195 -7.704) 17.058 4.730 ( 0.845 18.518 -3.799) 18.923 5.014 ( -5.802 -18.531 1.356) 19.465 5.517 ( 12.061 4.445 4.781) 13.714 6.101 ( 4.460 -3.075 7.362) 9.140======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.260 ( 13.191 -4.686 4.267) 14.635 2.404 ( 13.751 -7.717 6.357) 17.002 3.566 ( 4.365 -4.612 -8.869) 10.908 3.976 ( -9.554 4.911 -6.880) 12.756 4.240 ( -18.310 -1.325 -4.110) 18.812 4.873 ( 0.092 9.212 -1.184) 9.288 4.913 ( -7.966 -10.237 -0.119) 12.972 5.488 ( 12.754 6.873 4.023) 15.036 6.130 ( 2.701 0.501 6.671) 7.215======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.060 ( 15.629 -6.704 1.287) 17.054 2.178 ( 15.631 -10.453 1.988) 18.909 3.293 ( 13.301 -10.302 -5.819) 17.802 4.088 ( -9.767 5.611 -3.677) 11.849 4.408 ( -19.284 -1.443 -1.483) 19.395 4.855 ( -13.260 -16.325 1.058) 21.058 5.017 ( 2.611 15.084 -1.500) 15.381 5.474 ( 11.324 7.601 2.712) 13.906 6.186 ( 2.670 3.708 3.852) 5.977======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.796 ( 17.133 -7.804 0.000) 18.826 1.872 ( 16.954 -11.869 0.000) 20.696 2.923 ( 20.587 -13.901 0.000) 24.841 4.237 ( -9.213 5.470 -0.000) 10.714 4.603 ( -18.853 -1.561 -0.000) 18.918 4.833 ( -13.197 -15.479 -0.000) 20.341 5.137 ( 3.104 13.111 0.000) 13.473 5.454 ( 8.668 5.603 0.000) 10.321 6.236 ( 3.173 6.868 0.000) 7.566======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.089 ( -0.000 5.451 18.871) 19.642 2.091 ( -0.000 4.916 19.357) 19.971 3.211 ( -0.000 3.013 20.071) 20.295 4.047 ( 0.000 -1.205 -17.529) 17.570 4.125 ( 0.000 0.645 -15.588) 15.602 4.231 ( 0.000 9.453 -12.754) 15.876 5.462 ( 0.000 -7.638 3.404) 8.362 5.586 ( -0.000 2.799 3.810) 4.727 6.555 ( 0.000 -8.682 4.754) 9.898======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.322 ( 2.963 4.727 17.284) 18.162 2.409 ( -3.930 5.235 18.257) 19.396 3.435 ( -2.037 2.075 11.090) 11.465 3.848 ( -1.512 0.748 -17.956) 18.035 3.976 ( -3.547 -0.871 -13.695) 14.173 4.226 ( 0.002 13.675 -10.561) 17.278 5.400 ( -1.604 -11.176 2.888) 11.654 5.642 ( 3.989 3.649 3.360) 6.365 6.477 ( 3.503 -10.405 4.841) 11.999======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.504 ( 4.960 2.791 14.138) 15.241 2.680 ( 0.030 1.649 17.142) 17.222 3.533 ( -3.200 1.545 -3.096) 4.713 3.716 ( -4.304 2.475 -12.879) 13.803 3.885 ( -8.440 -1.435 -11.334) 14.204 4.317 ( -0.061 17.471 -4.758) 18.107 5.307 ( -2.670 -14.451 1.932) 14.822 5.653 ( 7.859 4.466 2.495) 9.377 6.367 ( 4.672 -9.895 4.934) 12.004======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.574 ( 8.815 -0.359 9.054) 12.642 2.799 ( 7.323 -4.194 12.699) 15.247 3.521 ( -4.979 3.262 -8.839) 10.657 3.701 ( -6.568 3.213 -7.813) 10.700 3.891 ( -13.859 -1.152 -7.011) 15.574 4.492 ( 0.140 18.470 -1.636) 18.543 5.178 ( -3.707 -17.203 0.877) 17.619 5.626 ( 11.165 5.913 1.738) 12.753 6.275 ( 3.598 -7.250 4.723) 9.371======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.501 ( 12.444 -3.431 3.636) 13.411 2.712 ( 12.042 -8.403 5.146) 15.560 3.520 ( -2.109 0.947 -4.578) 5.129 3.758 ( -8.476 4.380 -4.210) 10.428 4.006 ( -17.440 -0.701 -2.863) 17.687 4.678 ( 1.055 17.852 -1.004) 17.911 5.033 ( -6.232 -18.617 0.401) 19.636 5.582 ( 13.146 7.785 1.267) 15.330 6.228 ( 1.957 -3.511 3.125) 5.092======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.313 ( 14.729 -5.460 0.000) 15.708 2.481 ( 13.959 -10.435 0.000) 17.428 3.455 ( 5.609 -4.678 0.000) 7.304 3.895 ( -9.527 5.297 -0.000) 10.901 4.192 ( -19.066 -0.830 -0.000) 19.084 4.851 ( 1.943 16.826 0.000) 16.938 4.920 ( -10.473 -18.135 -0.000) 20.942 5.534 ( 13.219 8.769 0.000) 15.863 6.210 ( 1.659 0.188 0.000) 1.670======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.499 ( -0.000 4.241 16.999) 17.520 2.509 ( -0.000 4.529 17.099) 17.689 3.544 ( -0.000 -2.500 7.605) 8.005 3.626 ( 0.000 1.159 -16.821) 16.861 3.814 ( 0.000 -0.978 -13.238) 13.274 3.973 ( -0.000 11.736 -8.232) 14.335 5.528 ( 0.000 -7.672 2.373) 8.031 5.654 ( -0.000 3.118 2.084) 3.750 6.654 ( 0.000 -8.011 3.778) 8.857======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.681 ( 4.654 3.472 13.561) 14.752 2.799 ( -4.945 4.999 15.673) 17.178 3.455 ( 2.305 -0.020 -11.049) 11.287 3.545 ( -2.503 -0.577 -5.680) 6.234 3.692 ( -6.001 -1.351 -10.917) 12.531 4.088 ( -0.537 15.794 -1.229) 15.850 5.451 ( -1.233 -11.243 1.528) 11.413 5.689 ( 4.079 4.142 1.018) 5.902 6.572 ( 2.875 -9.927 3.199) 10.819======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.758 ( 7.782 1.142 6.846) 10.428 3.037 ( 1.925 -0.471 13.761) 13.903 3.328 ( -2.427 2.752 -10.400) 11.028 3.524 ( -4.906 2.345 -5.731) 7.900 3.686 ( -11.727 -0.993 -5.294) 12.905 4.279 ( -0.425 17.089 0.068) 17.094 5.335 ( -2.063 -14.535 0.568) 14.692 5.681 ( 8.052 5.423 0.368) 9.715 6.451 ( 3.545 -9.586 2.111) 10.436======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.686 ( 10.663 -1.479 0.000) 10.766 2.967 ( 10.750 -7.406 0.000) 13.054 3.404 ( -7.070 5.182 -0.000) 8.766 3.594 ( -7.180 3.796 -0.000) 8.122 3.806 ( -15.452 -0.512 -0.000) 15.461 4.478 ( 0.299 17.722 0.000) 17.724 5.187 ( -3.468 -17.200 -0.000) 17.546 5.643 ( 11.339 6.991 0.000) 13.321 6.332 ( 2.648 -7.172 -0.000) 7.645======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.829 ( 0.000 4.001 10.297) 11.047 2.833 ( -0.000 4.082 9.722) 10.544 3.344 ( -0.000 1.071 -7.015) 7.096 3.515 ( -0.000 -2.908 -5.686) 6.387 3.544 ( 0.000 -0.788 -8.691) 8.726 3.929 ( -0.000 11.618 1.561) 11.723 5.566 ( 0.000 -7.682 0.851) 7.729 5.683 ( -0.000 2.582 0.562) 2.643 6.716 ( 0.000 -7.470 1.488) 7.617======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.863 ( 6.743 2.774 0.000) 7.292 3.043 ( -8.814 7.107 -0.000) 11.323 3.280 ( 5.323 -1.670 0.000) 5.579 3.436 ( -0.794 -0.272 -0.000) 0.840 3.546 ( -8.455 -1.007 -0.000) 8.514 4.093 ( -0.799 14.671 0.000) 14.692 5.468 ( -0.955 -11.253 -0.000) 11.293 5.699 ( 4.078 3.939 0.000) 5.670 6.610 ( 2.625 -9.580 -0.000) 9.933======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.204 ( -0.000 4.639 18.367) 18.944 2.257 ( -0.000 8.979 16.787) 19.037 3.321 ( -0.000 6.208 13.569) 14.922 3.994 ( 0.000 -3.418 -12.489) 12.949 4.155 ( 0.000 1.817 -19.309) 19.395 4.526 ( -0.000 15.846 -12.412) 20.128 5.212 ( 0.000 -13.996 3.231) 14.364 5.636 ( -0.000 0.155 6.714) 6.715 6.325 ( 0.000 -9.581 4.280) 10.494======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.428 ( 3.572 3.721 16.214) 17.015 2.535 ( 0.944 6.670 15.772) 17.150 3.495 ( -4.013 2.617 3.832) 6.135 3.836 ( -3.155 -2.162 -12.496) 13.068 3.976 ( -2.804 1.132 -17.368) 17.629 4.602 ( 0.450 18.615 -7.973) 20.255 5.080 ( -1.407 -16.553 2.604) 16.816 5.694 ( 3.307 -0.612 7.382) 8.112 6.255 ( 2.739 -6.864 3.366) 8.121======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.562 ( 7.724 1.506 12.600) 14.856 2.714 ( 7.003 2.485 13.202) 15.149 3.560 ( -6.576 0.083 -4.898) 8.200 3.748 ( -6.621 -0.369 -9.844) 11.870 3.864 ( -7.579 0.331 -13.491) 15.478 4.751 ( 0.745 19.742 -3.825) 20.123 4.925 ( -2.272 -18.657 1.581) 18.861 5.719 ( 5.663 -0.408 7.077) 9.073 6.200 ( 3.675 -2.523 3.315) 5.555======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.610 ( 0.000 3.556 16.862) 17.232 2.629 ( -0.000 6.839 15.746) 17.167 3.501 ( -0.000 -1.139 1.710) 2.055 3.659 ( 0.000 1.442 -15.502) 15.569 3.785 ( 0.000 -1.325 -13.587) 13.652 4.320 ( 0.000 18.102 -5.040) 18.790 5.276 ( 0.000 -14.224 2.317) 14.412 5.744 ( 0.000 4.191 2.747) 5.011 6.422 ( 0.000 -11.137 4.066) 11.856======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.767 ( 7.270 3.149 12.798) 15.052 2.889 ( -0.328 3.145 15.109) 15.437 3.446 ( -0.199 -0.744 -8.044) 8.081 3.562 ( -5.300 1.530 -9.159) 10.692 3.653 ( -5.829 -1.710 -11.379) 12.899 4.502 ( 0.359 19.749 -1.487) 19.808 5.127 ( -0.964 -16.868 1.455) 16.958 5.800 ( 3.917 4.690 2.257) 6.514 6.334 ( 1.419 -9.346 3.123) 9.955======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.789 ( 12.249 0.964 6.121) 13.727 2.972 ( 10.253 -4.084 7.984) 13.622 3.407 ( -6.700 3.003 -5.649) 9.264 3.572 ( -7.310 1.414 -5.113) 9.032 3.646 ( -13.432 -1.615 -5.292) 14.527 4.707 ( 1.123 19.487 -0.611) 19.529 4.949 ( -1.708 -18.921 0.532) 19.006 5.814 ( 6.953 4.528 1.752) 8.481 6.265 ( 1.226 -4.622 1.828) 5.120======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.660 ( 15.387 -1.212 0.000) 15.435 2.796 ( 13.667 -7.602 0.000) 15.640 3.477 ( -3.499 1.582 -0.000) 3.840 3.662 ( -10.642 1.714 -0.000) 10.779 3.777 ( -16.386 -1.069 -0.000) 16.421 4.759 ( -3.765 -19.806 -0.000) 20.161 4.900 ( 2.003 18.332 0.000) 18.441 5.781 ( 8.015 2.799 0.000) 8.490 6.245 ( 1.593 1.842 0.000) 2.436======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.935 ( 0.000 4.034 10.134) 10.908 2.950 ( -0.000 6.211 11.025) 12.654 3.380 ( -0.000 2.011 -8.100) 8.346 3.432 ( 0.000 -4.244 -5.198) 6.710 3.519 ( 0.000 -1.384 -8.382) 8.495 4.279 ( -0.000 18.317 0.047) 18.317 5.313 ( 0.000 -14.293 0.838) 14.318 5.774 ( 0.000 5.411 0.376) 5.424 6.493 ( 0.000 -11.249 1.800) 11.392======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.939 ( 11.259 3.341 0.000) 11.745 3.201 ( -10.248 6.361 -0.000) 12.062 3.212 ( 10.935 -4.214 0.000) 11.719 3.448 ( -6.831 1.145 -0.000) 6.926 3.499 ( -9.278 -2.653 -0.000) 9.650 4.492 ( 0.465 19.404 0.000) 19.409 5.144 ( -0.698 -16.931 -0.000) 16.946 5.821 ( 4.049 6.283 0.000) 7.475 6.373 ( 0.948 -9.891 -0.000) 9.936======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.984 ( -0.000 -0.048 11.966) 11.966 3.093 ( -0.000 6.069 11.885) 13.345 3.327 ( -0.000 -4.956 -8.281) 9.651 3.434 ( 0.000 2.631 -10.325) 10.654 3.484 ( 0.000 -1.541 -7.002) 7.170 4.721 ( 0.000 19.762 -0.412) 19.766 4.933 ( -0.000 -18.677 0.767) 18.693 5.892 ( 0.000 2.625 2.104) 3.364 6.280 ( 0.000 -4.493 1.109) 4.627=================== 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 10.0 901.838 901.838 901.838 0.000 0.000 -0.000 3/19773 20.0 424.677 424.677 424.677 0.000 0.000 -0.000 3/19773 30.0 122.413 122.413 122.413 0.000 -0.000 -0.000 3/19773 40.0 57.918 57.918 57.918 0.000 -0.000 -0.000 3/19773 50.0 36.436 36.436 36.436 0.000 -0.000 -0.000 3/19773 60.0 26.672 26.672 26.672 0.000 -0.000 -0.000 3/19773 70.0 21.260 21.260 21.260 0.000 -0.000 -0.000 3/19773 80.0 17.831 17.831 17.831 0.000 -0.000 -0.000 3/19773 90.0 15.448 15.448 15.448 0.000 -0.000 -0.000 3/19773 100.0 13.680 13.680 13.680 0.000 -0.000 -0.000 3/19773 110.0 12.308 12.308 12.308 0.000 -0.000 -0.000 3/19773 120.0 11.204 11.204 11.204 0.000 -0.000 -0.000 3/19773 130.0 10.294 10.294 10.294 0.000 -0.000 -0.000 3/19773 140.0 9.528 9.528 9.528 0.000 -0.000 -0.000 3/19773 150.0 8.873 8.873 8.873 0.000 -0.000 -0.000 3/19773 160.0 8.305 8.305 8.305 0.000 -0.000 -0.000 3/19773 170.0 7.808 7.808 7.808 0.000 -0.000 -0.000 3/19773 180.0 7.369 7.369 7.369 0.000 -0.000 -0.000 3/19773 190.0 6.977 6.977 6.977 0.000 -0.000 -0.000 3/19773 200.0 6.626 6.626 6.626 0.000 -0.000 -0.000 3/19773 210.0 6.309 6.309 6.309 0.000 -0.000 -0.000 3/19773 220.0 6.021 6.021 6.021 0.000 -0.000 -0.000 3/19773 230.0 5.759 5.759 5.759 0.000 -0.000 -0.000 3/19773 240.0 5.519 5.519 5.519 0.000 -0.000 -0.000 3/19773 250.0 5.298 5.298 5.298 0.000 -0.000 -0.000 3/19773 260.0 5.095 5.095 5.095 0.000 -0.000 -0.000 3/19773 270.0 4.906 4.906 4.906 0.000 -0.000 -0.000 3/19773 280.0 4.732 4.732 4.732 0.000 -0.000 -0.000 3/19773 290.0 4.569 4.569 4.569 0.000 -0.000 -0.000 3/19773 300.0 4.417 4.417 4.417 0.000 -0.000 -0.000 3/19773 310.0 4.275 4.275 4.275 0.000 -0.000 -0.000 3/19773 320.0 4.142 4.142 4.142 0.000 -0.000 -0.000 3/19773 330.0 4.017 4.017 4.017 0.000 -0.000 -0.000 3/19773 340.0 3.899 3.899 3.899 0.000 -0.000 -0.000 3/19773 350.0 3.789 3.789 3.789 0.000 -0.000 -0.000 3/19773 360.0 3.684 3.684 3.684 0.000 -0.000 -0.000 3/19773 370.0 3.585 3.585 3.585 0.000 -0.000 -0.000 3/19773 380.0 3.491 3.491 3.491 0.000 -0.000 -0.000 3/19773 390.0 3.402 3.402 3.402 0.000 -0.000 -0.000 3/19773 400.0 3.317 3.317 3.317 0.000 -0.000 -0.000 3/19773 410.0 3.237 3.237 3.237 0.000 -0.000 -0.000 3/19773 420.0 3.160 3.160 3.160 0.000 -0.000 -0.000 3/19773 430.0 3.087 3.087 3.087 0.000 -0.000 -0.000 3/19773 440.0 3.017 3.017 3.017 0.000 -0.000 -0.000 3/19773 450.0 2.950 2.950 2.950 0.000 -0.000 -0.000 3/19773 460.0 2.886 2.886 2.886 0.000 -0.000 -0.000 3/19773 470.0 2.825 2.825 2.825 0.000 -0.000 -0.000 3/19773 480.0 2.767 2.767 2.767 0.000 -0.000 -0.000 3/19773 490.0 2.710 2.710 2.710 0.000 -0.000 -0.000 3/19773 500.0 2.656 2.656 2.656 0.000 -0.000 -0.000 3/19773 510.0 2.605 2.605 2.605 0.000 -0.000 -0.000 3/19773 520.0 2.555 2.555 2.555 0.000 -0.000 -0.000 3/19773 530.0 2.507 2.507 2.507 0.000 -0.000 -0.000 3/19773 540.0 2.461 2.461 2.461 0.000 -0.000 -0.000 3/19773 550.0 2.416 2.416 2.416 0.000 -0.000 -0.000 3/19773 560.0 2.373 2.373 2.373 0.000 -0.000 -0.000 3/19773 570.0 2.332 2.332 2.332 0.000 -0.000 -0.000 3/19773 580.0 2.292 2.292 2.292 0.000 -0.000 -0.000 3/19773 590.0 2.253 2.253 2.253 0.000 -0.000 -0.000 3/19773 600.0 2.216 2.216 2.216 0.000 -0.000 -0.000 3/19773 610.0 2.179 2.179 2.179 0.000 -0.000 -0.000 3/19773 620.0 2.144 2.144 2.144 0.000 -0.000 -0.000 3/19773 630.0 2.111 2.111 2.111 0.000 -0.000 -0.000 3/19773 640.0 2.078 2.078 2.078 0.000 -0.000 -0.000 3/19773 650.0 2.046 2.046 2.046 0.000 -0.000 -0.000 3/19773 660.0 2.015 2.015 2.015 0.000 -0.000 -0.000 3/19773 670.0 1.985 1.985 1.985 0.000 -0.000 -0.000 3/19773 680.0 1.956 1.956 1.956 0.000 -0.000 -0.000 3/19773 690.0 1.928 1.928 1.928 0.000 -0.000 -0.000 3/19773 700.0 1.900 1.900 1.900 0.000 -0.000 -0.000 3/19773 710.0 1.874 1.874 1.874 0.000 -0.000 -0.000 3/19773 720.0 1.848 1.848 1.848 0.000 -0.000 -0.000 3/19773 730.0 1.823 1.823 1.823 0.000 -0.000 -0.000 3/19773 740.0 1.798 1.798 1.798 0.000 -0.000 -0.000 3/19773 750.0 1.774 1.774 1.774 0.000 -0.000 -0.000 3/19773 760.0 1.751 1.751 1.751 0.000 -0.000 -0.000 3/19773 770.0 1.728 1.728 1.728 0.000 -0.000 -0.000 3/19773 780.0 1.706 1.706 1.706 0.000 -0.000 -0.000 3/19773 790.0 1.685 1.685 1.685 0.000 -0.000 -0.000 3/19773 800.0 1.664 1.664 1.664 0.000 -0.000 -0.000 3/19773 810.0 1.643 1.643 1.643 0.000 -0.000 -0.000 3/19773 820.0 1.623 1.623 1.623 0.000 -0.000 -0.000 3/19773 830.0 1.604 1.604 1.604 0.000 -0.000 -0.000 3/19773 840.0 1.585 1.585 1.585 0.000 -0.000 -0.000 3/19773 850.0 1.566 1.566 1.566 0.000 -0.000 -0.000 3/19773 860.0 1.548 1.548 1.548 0.000 -0.000 -0.000 3/19773 870.0 1.530 1.530 1.530 0.000 -0.000 -0.000 3/19773 880.0 1.513 1.513 1.513 0.000 -0.000 -0.000 3/19773 890.0 1.496 1.496 1.496 0.000 -0.000 -0.000 3/19773 900.0 1.479 1.479 1.479 0.000 -0.000 -0.000 3/19773 910.0 1.463 1.463 1.463 0.000 -0.000 -0.000 3/19773 920.0 1.447 1.447 1.447 0.000 -0.000 -0.000 3/19773 930.0 1.432 1.432 1.432 0.000 -0.000 -0.000 3/19773 940.0 1.417 1.417 1.417 0.000 -0.000 -0.000 3/19773 950.0 1.402 1.402 1.402 0.000 -0.000 -0.000 3/19773 960.0 1.387 1.387 1.387 0.000 -0.000 -0.000 3/19773 970.0 1.373 1.373 1.373 0.000 -0.000 -0.000 3/19773 980.0 1.359 1.359 1.359 0.000 -0.000 -0.000 3/19773 990.0 1.345 1.345 1.345 0.000 -0.000 -0.000 3/19773 1000.0 1.332 1.332 1.332 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 18:47:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|