# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3951ce74-34ed-4e07-8f0d-564cb81f1983/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 HoSbPt / F-43m (216) / materials id 16376](https://mdr.nims.go.jp/datasets/42a6a8fd-8666-43a5-b105-52528d0d7ad0) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 02:01:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.248735015000000 3.248735015000000 b 3.248735015000000 0.000000000000000 3.248735015000000 c 3.248735015000000 3.248735015000000 0.000000000000000Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *2 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 *3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.497470030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.497470030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.497470030000000Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 3 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 *5 Ho 0.50000000000000 0.00000000000000 0.00000000000000 164.930 > 2 6 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 2 7 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 2 8 Ho 0.00000000000000 0.50000000000000 0.00000000000000 164.930 > 2 *9 Pt 0.25000000000000 0.75000000000000 0.75000000000000 195.084 > 3 10 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084 > 3 11 Pt 0.75000000000000 0.75000000000000 0.25000000000000 195.084 > 3 12 Pt 0.75000000000000 0.25000000000000 0.75000000000000 195.084 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 12.994940059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.994940059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.994940059999999Atomic positions (fractional): *1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 *33 Ho 0.25000000000000 0.00000000000000 0.00000000000000 164.930 > 2 34 Ho 0.75000000000000 0.00000000000000 0.00000000000000 164.930 > 2 35 Ho 0.25000000000000 0.50000000000000 0.00000000000000 164.930 > 2 36 Ho 0.75000000000000 0.50000000000000 0.00000000000000 164.930 > 2 37 Ho 0.25000000000000 0.00000000000000 0.50000000000000 164.930 > 2 38 Ho 0.75000000000000 0.00000000000000 0.50000000000000 164.930 > 2 39 Ho 0.25000000000000 0.50000000000000 0.50000000000000 164.930 > 2 40 Ho 0.75000000000000 0.50000000000000 0.50000000000000 164.930 > 2 41 Ho 0.25000000000000 0.25000000000000 0.25000000000000 164.930 > 2 42 Ho 0.75000000000000 0.25000000000000 0.25000000000000 164.930 > 2 43 Ho 0.25000000000000 0.75000000000000 0.25000000000000 164.930 > 2 44 Ho 0.75000000000000 0.75000000000000 0.25000000000000 164.930 > 2 45 Ho 0.25000000000000 0.25000000000000 0.75000000000000 164.930 > 2 46 Ho 0.75000000000000 0.25000000000000 0.75000000000000 164.930 > 2 47 Ho 0.25000000000000 0.75000000000000 0.75000000000000 164.930 > 2 48 Ho 0.75000000000000 0.75000000000000 0.75000000000000 164.930 > 2 49 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 2 50 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 2 51 Ho 0.00000000000000 0.50000000000000 0.25000000000000 164.930 > 2 52 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 2 53 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 2 54 Ho 0.50000000000000 0.00000000000000 0.75000000000000 164.930 > 2 55 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 2 56 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 2 57 Ho 0.00000000000000 0.25000000000000 0.00000000000000 164.930 > 2 58 Ho 0.50000000000000 0.25000000000000 0.00000000000000 164.930 > 2 59 Ho 0.00000000000000 0.75000000000000 0.00000000000000 164.930 > 2 60 Ho 0.50000000000000 0.75000000000000 0.00000000000000 164.930 > 2 61 Ho 0.00000000000000 0.25000000000000 0.50000000000000 164.930 > 2 62 Ho 0.50000000000000 0.25000000000000 0.50000000000000 164.930 > 2 63 Ho 0.00000000000000 0.75000000000000 0.50000000000000 164.930 > 2 64 Ho 0.50000000000000 0.75000000000000 0.50000000000000 164.930 > 2 *65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 3 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 3 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 3 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 3 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 3 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 3 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 3 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 3 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 3 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 3 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 3 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 3 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 3 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 3 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 3 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 3 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 3 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 3 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 3 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 3 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 3 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 3 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 3 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 3 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 3 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 3 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 3 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 3 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 3 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 3 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 3 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 51.7422584 0.0000000 0.0000000 0.0000000 51.7422584 0.0000000 0.0000000 0.0000000 51.7422584-------------------------- Born effective charges -------------------------- 1 Sb 0.3847186 0.0000000 0.0000000 0.0000000 0.3847186 0.0000000 0.0000000 0.0000000 0.3847186 2 Ho 1.0409841 0.0000000 0.0000000 0.0000000 1.0409841 0.0000000 0.0000000 0.0000000 1.0409841 3 Pt -1.4257027 0.0000000 0.0000000 0.0000000 -1.4257027 0.0000000 0.0000000 0.0000000 -1.4257027----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.025Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 02:01:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 02:01:22]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.248735015000000 3.248735015000000 b 3.248735015000000 0.000000000000000 3.248735015000000 c 3.248735015000000 3.248735015000000 0.000000000000000Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 2 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.994940059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.994940059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.994940059999999Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 33 Ho 0.25000000000000 0.00000000000000 0.00000000000000 164.930 > 33 34 Ho 0.75000000000000 0.00000000000000 0.00000000000000 164.930 > 33 35 Ho 0.25000000000000 0.50000000000000 0.00000000000000 164.930 > 33 36 Ho 0.75000000000000 0.50000000000000 0.00000000000000 164.930 > 33 37 Ho 0.25000000000000 0.00000000000000 0.50000000000000 164.930 > 33 38 Ho 0.75000000000000 0.00000000000000 0.50000000000000 164.930 > 33 39 Ho 0.25000000000000 0.50000000000000 0.50000000000000 164.930 > 33 40 Ho 0.75000000000000 0.50000000000000 0.50000000000000 164.930 > 33 41 Ho 0.25000000000000 0.25000000000000 0.25000000000000 164.930 > 33 42 Ho 0.75000000000000 0.25000000000000 0.25000000000000 164.930 > 33 43 Ho 0.25000000000000 0.75000000000000 0.25000000000000 164.930 > 33 44 Ho 0.75000000000000 0.75000000000000 0.25000000000000 164.930 > 33 45 Ho 0.25000000000000 0.25000000000000 0.75000000000000 164.930 > 33 46 Ho 0.75000000000000 0.25000000000000 0.75000000000000 164.930 > 33 47 Ho 0.25000000000000 0.75000000000000 0.75000000000000 164.930 > 33 48 Ho 0.75000000000000 0.75000000000000 0.75000000000000 164.930 > 33 49 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 33 50 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 33 51 Ho 0.00000000000000 0.50000000000000 0.25000000000000 164.930 > 33 52 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 33 53 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 33 54 Ho 0.50000000000000 0.00000000000000 0.75000000000000 164.930 > 33 55 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 33 56 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 33 57 Ho 0.00000000000000 0.25000000000000 0.00000000000000 164.930 > 33 58 Ho 0.50000000000000 0.25000000000000 0.00000000000000 164.930 > 33 59 Ho 0.00000000000000 0.75000000000000 0.00000000000000 164.930 > 33 60 Ho 0.50000000000000 0.75000000000000 0.00000000000000 164.930 > 33 61 Ho 0.00000000000000 0.25000000000000 0.50000000000000 164.930 > 33 62 Ho 0.50000000000000 0.25000000000000 0.50000000000000 164.930 > 33 63 Ho 0.00000000000000 0.75000000000000 0.50000000000000 164.930 > 33 64 Ho 0.50000000000000 0.75000000000000 0.50000000000000 164.930 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 51.7422584 0.0000000 0.0000000 0.0000000 51.7422584 0.0000000 0.0000000 0.0000000 51.7422584-------------------------- Born effective charges -------------------------- 1 Sb 0.3847186 0.0000000 0.0000000 0.0000000 0.3847186 0.0000000 0.0000000 0.0000000 0.3847186 2 Ho 1.0409841 0.0000000 0.0000000 0.0000000 1.0409841 0.0000000 0.0000000 0.0000000 1.0409841 3 Pt -1.4257027 0.0000000 0.0000000 0.0000000 -1.4257027 0.0000000 0.0000000 0.0000000 -1.4257027----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xyz)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 2026-01-08 02:01:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 02:01:25]-------------------------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: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.248735015000000 3.248735015000000 b 3.248735015000000 0.000000000000000 3.248735015000000 c 3.248735015000000 3.248735015000000 0.000000000000000Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 2 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 3 Pt 0.25000000000000 0.25000000000000 0.25000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 12.994940059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.994940059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.994940059999999Atomic positions (fractional): 1 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 1 2 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 1 3 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 1 4 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 1 5 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 1 6 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 1 7 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 1 8 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 1 9 Sb 0.00000000000000 0.25000000000000 0.25000000000000 121.760 > 1 10 Sb 0.50000000000000 0.25000000000000 0.25000000000000 121.760 > 1 11 Sb 0.00000000000000 0.75000000000000 0.25000000000000 121.760 > 1 12 Sb 0.50000000000000 0.75000000000000 0.25000000000000 121.760 > 1 13 Sb 0.00000000000000 0.25000000000000 0.75000000000000 121.760 > 1 14 Sb 0.50000000000000 0.25000000000000 0.75000000000000 121.760 > 1 15 Sb 0.00000000000000 0.75000000000000 0.75000000000000 121.760 > 1 16 Sb 0.50000000000000 0.75000000000000 0.75000000000000 121.760 > 1 17 Sb 0.25000000000000 0.00000000000000 0.25000000000000 121.760 > 1 18 Sb 0.75000000000000 0.00000000000000 0.25000000000000 121.760 > 1 19 Sb 0.25000000000000 0.50000000000000 0.25000000000000 121.760 > 1 20 Sb 0.75000000000000 0.50000000000000 0.25000000000000 121.760 > 1 21 Sb 0.25000000000000 0.00000000000000 0.75000000000000 121.760 > 1 22 Sb 0.75000000000000 0.00000000000000 0.75000000000000 121.760 > 1 23 Sb 0.25000000000000 0.50000000000000 0.75000000000000 121.760 > 1 24 Sb 0.75000000000000 0.50000000000000 0.75000000000000 121.760 > 1 25 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 > 1 26 Sb 0.75000000000000 0.25000000000000 0.00000000000000 121.760 > 1 27 Sb 0.25000000000000 0.75000000000000 0.00000000000000 121.760 > 1 28 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 > 1 29 Sb 0.25000000000000 0.25000000000000 0.50000000000000 121.760 > 1 30 Sb 0.75000000000000 0.25000000000000 0.50000000000000 121.760 > 1 31 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 > 1 32 Sb 0.75000000000000 0.75000000000000 0.50000000000000 121.760 > 1 33 Ho 0.25000000000000 0.00000000000000 0.00000000000000 164.930 > 33 34 Ho 0.75000000000000 0.00000000000000 0.00000000000000 164.930 > 33 35 Ho 0.25000000000000 0.50000000000000 0.00000000000000 164.930 > 33 36 Ho 0.75000000000000 0.50000000000000 0.00000000000000 164.930 > 33 37 Ho 0.25000000000000 0.00000000000000 0.50000000000000 164.930 > 33 38 Ho 0.75000000000000 0.00000000000000 0.50000000000000 164.930 > 33 39 Ho 0.25000000000000 0.50000000000000 0.50000000000000 164.930 > 33 40 Ho 0.75000000000000 0.50000000000000 0.50000000000000 164.930 > 33 41 Ho 0.25000000000000 0.25000000000000 0.25000000000000 164.930 > 33 42 Ho 0.75000000000000 0.25000000000000 0.25000000000000 164.930 > 33 43 Ho 0.25000000000000 0.75000000000000 0.25000000000000 164.930 > 33 44 Ho 0.75000000000000 0.75000000000000 0.25000000000000 164.930 > 33 45 Ho 0.25000000000000 0.25000000000000 0.75000000000000 164.930 > 33 46 Ho 0.75000000000000 0.25000000000000 0.75000000000000 164.930 > 33 47 Ho 0.25000000000000 0.75000000000000 0.75000000000000 164.930 > 33 48 Ho 0.75000000000000 0.75000000000000 0.75000000000000 164.930 > 33 49 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 33 50 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 33 51 Ho 0.00000000000000 0.50000000000000 0.25000000000000 164.930 > 33 52 Ho 0.50000000000000 0.50000000000000 0.25000000000000 164.930 > 33 53 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 33 54 Ho 0.50000000000000 0.00000000000000 0.75000000000000 164.930 > 33 55 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 33 56 Ho 0.50000000000000 0.50000000000000 0.75000000000000 164.930 > 33 57 Ho 0.00000000000000 0.25000000000000 0.00000000000000 164.930 > 33 58 Ho 0.50000000000000 0.25000000000000 0.00000000000000 164.930 > 33 59 Ho 0.00000000000000 0.75000000000000 0.00000000000000 164.930 > 33 60 Ho 0.50000000000000 0.75000000000000 0.00000000000000 164.930 > 33 61 Ho 0.00000000000000 0.25000000000000 0.50000000000000 164.930 > 33 62 Ho 0.50000000000000 0.25000000000000 0.50000000000000 164.930 > 33 63 Ho 0.00000000000000 0.75000000000000 0.50000000000000 164.930 > 33 64 Ho 0.50000000000000 0.75000000000000 0.50000000000000 164.930 > 33 65 Pt 0.12500000000000 0.37500000000000 0.37500000000000 195.084 > 65 66 Pt 0.62500000000000 0.37500000000000 0.37500000000000 195.084 > 65 67 Pt 0.12500000000000 0.87500000000000 0.37500000000000 195.084 > 65 68 Pt 0.62500000000000 0.87500000000000 0.37500000000000 195.084 > 65 69 Pt 0.12500000000000 0.37500000000000 0.87500000000000 195.084 > 65 70 Pt 0.62500000000000 0.37500000000000 0.87500000000000 195.084 > 65 71 Pt 0.12500000000000 0.87500000000000 0.87500000000000 195.084 > 65 72 Pt 0.62500000000000 0.87500000000000 0.87500000000000 195.084 > 65 73 Pt 0.12500000000000 0.12500000000000 0.12500000000000 195.084 > 65 74 Pt 0.62500000000000 0.12500000000000 0.12500000000000 195.084 > 65 75 Pt 0.12500000000000 0.62500000000000 0.12500000000000 195.084 > 65 76 Pt 0.62500000000000 0.62500000000000 0.12500000000000 195.084 > 65 77 Pt 0.12500000000000 0.12500000000000 0.62500000000000 195.084 > 65 78 Pt 0.62500000000000 0.12500000000000 0.62500000000000 195.084 > 65 79 Pt 0.12500000000000 0.62500000000000 0.62500000000000 195.084 > 65 80 Pt 0.62500000000000 0.62500000000000 0.62500000000000 195.084 > 65 81 Pt 0.37500000000000 0.37500000000000 0.12500000000000 195.084 > 65 82 Pt 0.87500000000000 0.37500000000000 0.12500000000000 195.084 > 65 83 Pt 0.37500000000000 0.87500000000000 0.12500000000000 195.084 > 65 84 Pt 0.87500000000000 0.87500000000000 0.12500000000000 195.084 > 65 85 Pt 0.37500000000000 0.37500000000000 0.62500000000000 195.084 > 65 86 Pt 0.87500000000000 0.37500000000000 0.62500000000000 195.084 > 65 87 Pt 0.37500000000000 0.87500000000000 0.62500000000000 195.084 > 65 88 Pt 0.87500000000000 0.87500000000000 0.62500000000000 195.084 > 65 89 Pt 0.37500000000000 0.12500000000000 0.37500000000000 195.084 > 65 90 Pt 0.87500000000000 0.12500000000000 0.37500000000000 195.084 > 65 91 Pt 0.37500000000000 0.62500000000000 0.37500000000000 195.084 > 65 92 Pt 0.87500000000000 0.62500000000000 0.37500000000000 195.084 > 65 93 Pt 0.37500000000000 0.12500000000000 0.87500000000000 195.084 > 65 94 Pt 0.87500000000000 0.12500000000000 0.87500000000000 195.084 > 65 95 Pt 0.37500000000000 0.62500000000000 0.87500000000000 195.084 > 65 96 Pt 0.87500000000000 0.62500000000000 0.87500000000000 195.084 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 51.7422584 0.0000000 0.0000000 0.0000000 51.7422584 0.0000000 0.0000000 0.0000000 51.7422584-------------------------- Born effective charges -------------------------- 1 Sb 0.3847186 0.0000000 0.0000000 0.0000000 0.3847186 0.0000000 0.0000000 0.0000000 0.3847186 2 Ho 1.0409841 0.0000000 0.0000000 0.0000000 1.0409841 0.0000000 0.0000000 0.0000000 1.0409841 3 Pt -1.4257027 0.0000000 0.0000000 0.0000000 -1.4257027 0.0000000 0.0000000 0.0000000 -1.4257027----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000002 (xyz) 0.00000002 (xyz) 0.00000002 (xyz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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: 1.01, Number of G-points: 307, Lambda: 0.76Running 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: 6.61e-05 0.00e+00 3.39e-05 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 4.052 ( 0.000 0.000 0.000) 0.000 4.052 ( -0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.591 ( -0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.591 ( -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: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( -12.362 12.362 12.362) 21.412 0.446 ( -12.362 12.362 12.362) 21.412 0.829 ( -22.846 22.846 22.846) 39.570 4.058 ( -0.296 0.296 0.296) 0.512 4.058 ( -0.296 0.296 0.296) 0.512 4.061 ( 0.767 -0.767 -0.767) 1.329 4.585 ( 0.341 -0.341 -0.341) 0.591 4.585 ( 0.341 -0.341 -0.341) 0.591 4.617 ( -1.188 1.188 1.188) 2.058======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.871 ( -11.490 11.490 11.490) 19.901 0.871 ( -11.490 11.490 11.490) 19.901 1.605 ( -20.607 20.607 20.607) 35.693 4.025 ( 1.199 -1.199 -1.199) 2.076 4.069 ( -0.225 0.225 0.225) 0.389 4.069 ( -0.225 0.225 0.225) 0.389 4.567 ( 0.663 -0.663 -0.663) 1.148 4.567 ( 0.663 -0.663 -0.663) 1.148 4.672 ( -1.767 1.767 1.767) 3.060======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.257 ( -10.135 10.135 10.135) 17.554 1.257 ( -10.135 10.135 10.135) 17.554 2.273 ( -16.693 16.693 16.693) 28.913 3.985 ( 0.837 -0.837 -0.837) 1.449 4.069 ( 0.285 -0.285 -0.285) 0.493 4.069 ( 0.285 -0.285 -0.285) 0.493 4.539 ( 0.873 -0.873 -0.873) 1.513 4.539 ( 0.873 -0.873 -0.873) 1.513 4.734 ( -1.588 1.588 1.588) 2.750======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( -8.235 8.235 8.235) 14.264 1.585 ( -8.235 8.235 8.235) 14.264 2.767 ( -10.823 10.823 10.823) 18.746 3.982 ( -0.910 0.910 0.910) 1.576 4.047 ( 0.914 -0.914 -0.914) 1.584 4.047 ( 0.914 -0.914 -0.914) 1.584 4.508 ( 0.863 -0.863 -0.863) 1.494 4.508 ( 0.863 -0.863 -0.863) 1.494 4.779 ( -0.920 0.920 0.920) 1.594======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( -5.566 5.566 5.566) 9.640 1.833 ( -5.566 5.566 5.566) 9.640 3.034 ( -4.478 4.478 4.478) 7.756 4.009 ( 1.108 -1.108 -1.108) 1.920 4.009 ( 1.108 -1.108 -1.108) 1.920 4.054 ( -2.817 2.817 2.817) 4.879 4.481 ( 0.619 -0.619 -0.619) 1.072 4.481 ( 0.619 -0.619 -0.619) 1.072 4.799 ( -0.215 0.215 0.215) 0.373======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.970 ( -2.002 2.002 2.002) 3.468 1.970 ( -2.002 2.002 2.002) 3.468 3.121 ( -0.929 0.929 0.929) 1.609 3.978 ( 0.512 -0.512 -0.512) 0.886 3.978 ( 0.512 -0.512 -0.512) 0.886 4.143 ( -1.596 1.596 1.596) 2.764 4.466 ( 0.223 -0.223 -0.223) 0.387 4.466 ( 0.223 -0.223 -0.223) 0.387 4.800 ( 0.058 -0.058 -0.058) 0.100======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.511 ( 0.000 -0.000 21.147) 21.147 0.511 ( 0.000 -0.000 21.147) 21.147 0.953 ( 0.000 -0.000 38.785) 38.785 4.018 ( -0.000 0.000 -2.689) 2.689 4.018 ( -0.000 0.000 -2.689) 2.689 4.144 ( 0.000 -0.000 5.638) 5.638 4.521 ( -0.000 0.000 -6.162) 6.162 4.633 ( 0.000 -0.000 3.234) 3.234 4.633 ( 0.000 -0.000 3.234) 3.234======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.834 ( -6.134 6.134 18.140) 20.108 0.840 ( -6.350 6.350 18.332) 20.414 1.533 ( -10.939 10.939 31.781) 35.346 3.982 ( -0.096 0.096 -4.053) 4.056 3.993 ( -0.999 0.999 -3.726) 3.985 4.202 ( 1.771 -1.771 7.941) 8.327 4.448 ( -1.280 1.280 -8.565) 8.754 4.660 ( 1.386 -1.386 4.125) 4.567 4.685 ( -0.645 0.645 3.981) 4.084======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.195 ( -7.411 7.411 14.902) 18.219 1.206 ( -7.237 7.237 15.546) 18.612 2.152 ( -12.843 12.843 23.348) 29.580 3.926 ( -0.105 0.105 -5.533) 5.535 3.973 ( -1.508 1.508 -4.730) 5.189 4.243 ( 3.125 -3.125 8.195) 9.311 4.386 ( -2.504 2.504 -8.712) 9.405 4.664 ( 2.624 -2.624 4.451) 5.795 4.750 ( -0.615 0.615 4.121) 4.212======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.525 ( -6.841 6.841 12.029) 15.437 1.539 ( -6.401 6.401 12.997) 15.839 2.661 ( -10.459 10.459 14.806) 20.928 3.866 ( -1.417 1.417 -7.249) 7.521 3.950 ( -1.622 1.622 -5.440) 5.904 4.236 ( 2.404 -2.404 2.057) 3.973 4.376 ( -1.502 1.502 -1.128) 2.406 4.642 ( 3.526 -3.526 4.229) 6.539 4.805 ( 0.001 -0.001 3.847) 3.847======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.793 ( -5.036 5.036 8.973) 11.456 1.808 ( -4.489 4.489 10.190) 12.005 2.977 ( -5.573 5.573 6.473) 10.199 3.828 ( -3.570 3.570 -9.408) 10.678 3.924 ( -1.732 1.732 -5.362) 5.895 4.209 ( 0.139 -0.139 -0.326) 0.381 4.413 ( 0.364 -0.364 4.502) 4.531 4.599 ( 3.886 -3.886 3.522) 6.528 4.839 ( 0.893 -0.893 3.585) 3.801======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.965 ( -2.067 2.067 5.310) 6.061 1.982 ( -1.472 1.472 6.822) 7.133 3.100 ( -1.793 1.793 1.090) 2.761 3.799 ( -4.419 4.419 -11.659) 13.228 3.913 ( -2.214 2.214 -4.046) 5.116 4.230 ( -1.411 1.411 0.797) 2.148 4.454 ( 1.453 -1.453 5.511) 5.882 4.545 ( 3.592 -3.592 2.392) 5.615 4.852 ( 1.621 -1.621 3.933) 4.552======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( 1.696 -1.696 1.225) 2.694 2.030 ( 2.402 -2.402 3.034) 4.555 3.119 ( -0.116 0.116 -0.969) 0.983 3.766 ( -5.050 5.050 -12.553) 14.442 3.940 ( -2.926 2.926 -1.596) 4.436 4.269 ( 0.768 -0.768 3.152) 3.334 4.468 ( 0.931 -0.931 2.126) 2.500 4.489 ( 2.689 -2.689 0.877) 3.902 4.861 ( 2.033 -2.033 4.926) 5.703======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.916 ( 5.399 -5.399 -2.333) 7.983 1.941 ( 6.276 -6.276 -0.401) 8.884 3.075 ( 2.526 -2.526 -2.917) 4.613 3.749 ( -5.894 5.894 -11.930) 14.553 4.011 ( -3.054 3.054 1.202) 4.483 4.244 ( 5.219 -5.219 4.818) 8.813 4.440 ( 1.293 -1.293 -1.019) 2.093 4.486 ( -1.799 1.799 -0.474) 2.588 4.868 ( 2.560 -2.560 5.118) 6.269======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 8.448 -8.448 -4.575) 12.793 1.734 ( 9.434 -9.434 -2.736) 13.620 2.895 ( 8.421 -8.421 -6.826) 13.727 3.768 ( -6.240 6.240 -9.019) 12.618 4.100 ( -1.722 1.722 3.695) 4.425 4.169 ( 4.961 -4.961 4.216) 8.185 4.407 ( -0.692 0.692 -3.225) 3.371 4.532 ( -2.066 2.066 -0.075) 2.923 4.855 ( 3.235 -3.235 4.222) 6.225======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( 10.874 -10.874 -5.308) 16.269 1.440 ( 11.854 -11.854 -3.805) 17.191 2.509 ( 15.630 -15.630 -9.636) 24.114 3.827 ( -5.813 5.813 -5.427) 9.850 4.120 ( 2.850 -2.850 3.035) 5.045 4.161 ( 1.104 -1.104 4.598) 4.856 4.406 ( -3.237 3.237 -4.331) 6.302 4.573 ( -1.289 1.289 0.059) 1.823 4.814 ( 3.761 -3.761 2.936) 6.075======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( 12.929 -12.929 -4.280) 18.778 1.092 ( 13.751 -13.751 -3.447) 19.750 1.953 ( 21.715 -21.715 -8.287) 31.808 3.905 ( -4.639 4.639 -2.717) 7.101 4.099 ( 1.444 -1.444 1.672) 2.640 4.155 ( 2.570 -2.570 2.359) 4.333 4.455 ( -3.921 3.921 -2.358) 6.025 4.593 ( -0.527 0.527 -0.153) 0.761 4.750 ( 3.829 -3.829 1.571) 5.639======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.720 ( 14.528 -14.528 0.000) 20.545 0.724 ( 14.985 -14.985 0.000) 21.192 1.324 ( 26.061 -26.061 0.000) 36.856 3.979 ( -3.076 3.076 0.000) 4.350 4.086 ( 0.610 -0.610 0.000) 0.862 4.110 ( 2.235 -2.235 0.000) 3.160 4.523 ( -2.847 2.847 0.000) 4.026 4.598 ( -0.043 0.043 0.000) 0.061 4.675 ( 3.191 -3.191 0.000) 4.513======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 0.000 -0.000 19.478) 19.478 0.993 ( 0.000 -0.000 19.478) 19.478 1.803 ( 0.000 -0.000 32.376) 32.376 3.933 ( -0.000 0.000 -4.364) 4.364 3.933 ( -0.000 0.000 -4.364) 4.364 4.277 ( -0.000 0.000 -5.582) 5.582 4.363 ( 0.000 -0.000 3.915) 3.915 4.728 ( 0.000 -0.000 4.553) 4.553 4.728 ( 0.000 -0.000 4.553) 4.553======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( -3.447 3.447 17.497) 18.164 1.270 ( -4.056 4.056 17.612) 18.523 2.229 ( -5.657 5.657 25.901) 27.108 3.867 ( 0.724 -0.724 -5.841) 5.930 3.887 ( -0.805 0.805 -5.192) 5.315 4.173 ( -2.067 2.067 -12.664) 12.997 4.448 ( 1.830 -1.830 10.993) 11.293 4.766 ( 1.440 -1.440 4.577) 5.009 4.789 ( -0.463 0.463 4.605) 4.652======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( -4.527 4.527 14.767) 16.095 1.575 ( -4.903 4.903 15.307) 16.805 2.642 ( -6.957 6.957 17.196) 19.812 3.762 ( 0.612 -0.612 -8.693) 8.736 3.846 ( -1.354 1.354 -6.013) 6.311 4.093 ( -3.477 3.477 -11.853) 12.832 4.527 ( 2.892 -2.892 11.897) 12.580 4.768 ( 2.790 -2.790 4.219) 5.776 4.854 ( -0.265 0.265 4.560) 4.576======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( -3.899 3.899 11.756) 12.985 1.849 ( -3.843 3.843 12.892) 13.990 2.937 ( -4.888 4.888 8.193) 10.720 3.648 ( -1.231 1.231 -11.101) 11.237 3.811 ( -1.903 1.903 -6.343) 6.890 4.059 ( -4.360 4.360 -9.171) 11.051 4.593 ( 3.324 -3.324 11.534) 12.455 4.735 ( 3.846 -3.846 3.569) 6.506 4.907 ( 0.491 -0.491 4.794) 4.844======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( -1.794 1.794 8.198) 8.582 2.050 ( -1.440 1.440 10.019) 10.224 3.068 ( -1.936 1.936 1.324) 3.041 3.562 ( -3.182 3.182 -12.428) 13.217 3.794 ( -2.836 2.836 -5.602) 6.890 4.089 ( -5.561 5.561 -5.649) 9.683 4.633 ( 3.914 -3.914 9.086) 10.639 4.673 ( 4.426 -4.426 2.715) 6.823 4.947 ( 1.326 -1.326 5.775) 6.072======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.078 ( 1.433 -1.433 4.122) 4.594 2.143 ( 2.055 -2.055 6.570) 7.184 3.095 ( -0.824 0.824 -1.216) 1.684 3.501 ( -4.269 4.269 -12.735) 14.093 3.821 ( -4.179 4.179 -3.653) 6.948 4.180 ( -5.945 5.945 -2.650) 8.815 4.593 ( 4.447 -4.447 1.712) 6.518 4.611 ( 5.095 -5.095 5.055) 8.802 4.982 ( 2.020 -2.020 6.702) 7.286======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( 4.906 -4.906 0.493) 6.956 2.106 ( 5.898 -5.898 3.134) 8.910 3.084 ( 0.614 -0.614 -1.845) 2.039 3.473 ( -5.622 5.622 -11.082) 13.639 3.905 ( -5.303 5.303 -1.286) 7.608 4.292 ( -4.532 4.532 -0.155) 6.411 4.507 ( 3.989 -3.989 0.598) 5.672 4.519 ( 5.503 -5.503 1.516) 7.929 5.002 ( 2.756 -2.756 6.062) 7.207======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.867 ( 7.879 -7.879 -1.600) 11.257 1.947 ( 9.162 -9.162 0.681) 12.974 2.993 ( 4.920 -4.920 -3.540) 7.807 3.515 ( -6.919 6.919 -6.989) 12.024 4.033 ( -5.610 5.610 0.643) 7.959 4.334 ( 4.320 -4.320 2.956) 6.787 4.420 ( 3.271 -3.271 -0.624) 4.669 4.452 ( -2.283 2.283 -1.904) 3.748 4.991 ( 3.464 -3.464 4.297) 6.516======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.630 ( 10.223 -10.223 -1.800) 14.569 1.700 ( 11.602 -11.602 -0.432) 16.414 2.755 ( 11.400 -11.400 -3.766) 16.556 3.624 ( -6.977 6.977 -3.014) 10.317 4.177 ( -4.826 4.826 2.343) 7.217 4.237 ( 4.744 -4.744 1.484) 6.871 4.337 ( 2.293 -2.293 -2.221) 3.930 4.515 ( -3.023 3.023 -0.687) 4.331 4.940 ( 3.967 -3.967 2.157) 6.011======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( 12.011 -12.011 0.000) 16.986 1.399 ( 13.280 -13.280 0.000) 18.781 2.381 ( 17.710 -17.710 0.000) 25.046 3.762 ( -6.011 6.011 0.000) 8.500 4.158 ( 2.781 -2.781 0.000) 3.933 4.241 ( 3.058 -3.058 0.000) 4.324 4.329 ( -5.126 5.126 0.000) 7.249 4.566 ( -1.635 1.635 0.000) 2.312 4.856 ( 4.144 -4.144 0.000) 5.860======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 0.000 -0.000 17.476) 17.476 1.431 ( 0.000 -0.000 17.476) 17.476 2.460 ( 0.000 -0.000 22.746) 22.746 3.812 ( -0.000 0.000 -5.953) 5.953 3.812 ( -0.000 0.000 -5.953) 5.953 3.976 ( -0.000 0.000 -15.033) 15.033 4.609 ( 0.000 -0.000 12.147) 12.147 4.837 ( 0.000 -0.000 4.442) 4.442 4.837 ( 0.000 -0.000 4.442) 4.442======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( -1.985 1.985 15.909) 16.154 1.668 ( -2.834 2.834 15.974) 16.470 2.731 ( -2.698 2.698 16.203) 16.646 3.687 ( 2.368 -2.368 -10.048) 10.591 3.745 ( -0.759 0.759 -6.839) 6.923 3.860 ( -3.847 3.847 -12.295) 13.445 4.729 ( 2.038 -2.038 11.955) 12.298 4.869 ( 1.551 -1.551 4.018) 4.577 4.898 ( -0.638 0.638 4.574) 4.662======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.886 ( -2.382 2.382 13.519) 13.932 1.923 ( -3.355 3.355 13.916) 14.703 2.945 ( -2.734 2.734 8.262) 9.122 3.508 ( 1.002 -1.002 -12.218) 12.300 3.688 ( -1.579 1.579 -7.361) 7.693 3.837 ( -4.856 4.856 -9.313) 11.571 4.796 ( 2.978 -2.978 9.570) 10.456 4.859 ( 3.008 -3.008 3.373) 5.429 4.973 ( -0.278 0.278 6.045) 6.058======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.073 ( -1.200 1.200 10.289) 10.428 2.139 ( -1.929 1.929 11.392) 11.714 3.044 ( -1.210 1.210 0.782) 1.881 3.367 ( -1.093 1.093 -11.511) 11.614 3.653 ( -2.766 2.766 -6.824) 7.866 3.875 ( -6.251 6.251 -6.289) 10.850 4.808 ( 4.161 -4.161 2.594) 6.431 4.815 ( 3.457 -3.457 6.354) 8.017 5.048 ( 0.695 -0.695 7.225) 7.292======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.172 ( 1.314 -1.314 6.201) 6.474 2.269 ( 0.967 -0.967 8.164) 8.277 3.052 ( -1.109 1.109 -2.292) 2.777 3.280 ( -2.340 2.340 -10.445) 10.957 3.667 ( -4.411 4.411 -4.860) 7.907 3.982 ( -7.372 7.372 -3.390) 10.963 4.726 ( 4.843 -4.843 1.749) 7.069 4.780 ( 4.552 -4.552 3.560) 7.356 5.106 ( 1.552 -1.552 6.782) 7.128======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.155 ( 4.273 -4.273 2.317) 6.472 2.279 ( 4.586 -4.586 4.484) 7.885 3.061 ( -1.103 1.103 -1.119) 1.920 3.235 ( -4.013 4.013 -8.994) 10.635 3.748 ( -5.917 5.917 -2.309) 8.681 4.131 ( -7.351 7.351 -1.439) 10.495 4.625 ( 4.980 -4.980 0.915) 7.102 4.684 ( 5.998 -5.998 1.582) 8.629 5.130 ( 2.344 -2.344 4.931) 5.942======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.035 ( 6.825 -6.825 0.106) 9.653 2.165 ( 7.781 -7.781 1.495) 11.106 3.044 ( 1.874 -1.874 -1.144) 2.886 3.284 ( -6.776 6.776 -4.289) 10.499 3.883 ( -6.667 6.667 -0.508) 9.442 4.284 ( -6.307 6.307 -0.267) 8.924 4.516 ( 4.662 -4.662 0.219) 6.597 4.541 ( 6.880 -6.880 0.393) 9.737 5.109 ( 3.067 -3.067 2.482) 4.998======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( 8.800 -8.800 0.000) 12.446 1.958 ( 10.109 -10.109 0.000) 14.296 2.943 ( 6.140 -6.140 0.000) 8.684 3.433 ( -7.501 7.501 0.000) 10.607 4.041 ( -6.654 6.654 0.000) 9.410 4.380 ( 6.494 -6.494 0.000) 9.184 4.413 ( 4.116 -4.116 0.000) 5.821 4.417 ( -4.815 4.815 0.000) 6.809 5.044 ( 3.634 -3.634 0.000) 5.139======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.822 ( 0.000 -0.000 15.560) 15.560 1.822 ( 0.000 -0.000 15.560) 15.560 2.872 ( 0.000 -0.000 12.002) 12.002 3.612 ( -0.000 0.000 -14.900) 14.900 3.649 ( -0.000 0.000 -7.771) 7.771 3.649 ( -0.000 0.000 -7.771) 7.771 4.901 ( 0.000 -0.000 11.925) 11.925 4.933 ( 0.000 -0.000 3.574) 3.574 4.933 ( 0.000 -0.000 3.574) 3.574======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( -0.930 0.930 14.009) 14.070 2.024 ( -1.932 1.932 14.061) 14.324 2.990 ( -0.758 0.758 5.464) 5.569 3.406 ( 2.314 -2.314 -11.508) 11.965 3.564 ( -0.954 0.954 -8.322) 8.431 3.619 ( -4.332 4.332 -8.724) 10.661 4.945 ( 1.950 -1.950 4.720) 5.467 4.952 ( 1.649 -1.649 2.933) 3.747 5.046 ( -0.625 0.625 8.935) 8.979======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.182 ( -0.489 0.489 11.150) 11.172 2.227 ( -2.003 2.003 11.566) 11.907 3.020 ( -0.262 0.262 -2.402) 2.430 3.252 ( 1.097 -1.097 -7.516) 7.675 3.505 ( -2.322 2.322 -7.685) 8.357 3.652 ( -6.145 6.145 -6.214) 10.683 4.925 ( 3.174 -3.174 2.178) 4.989 4.942 ( 2.399 -2.399 3.396) 4.800 5.148 ( 0.302 -0.302 7.590) 7.602======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.282 ( 1.294 -1.294 6.850) 7.091 2.374 ( -0.258 0.258 8.003) 8.011 2.981 ( -1.128 1.128 -5.001) 5.249 3.164 ( 0.353 -0.353 -5.195) 5.219 3.503 ( -4.171 4.171 -5.254) 7.900 3.762 ( -7.658 7.658 -3.210) 11.296 4.856 ( 4.369 -4.369 1.378) 6.331 4.907 ( 3.391 -3.391 2.086) 5.229 5.210 ( 1.052 -1.052 5.431) 5.631======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.278 ( 3.552 -3.552 2.452) 5.590 2.416 ( 2.699 -2.699 3.602) 5.249 2.987 ( -3.305 3.305 -2.250) 5.187 3.107 ( -0.160 0.160 -3.694) 3.701 3.580 ( -5.839 5.839 -2.069) 8.513 3.928 ( -8.246 8.246 -1.149) 11.718 4.755 ( 5.065 -5.065 0.611) 7.189 4.828 ( 4.812 -4.812 0.872) 6.860 5.225 ( 1.789 -1.789 2.769) 3.751======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.183 ( 5.415 -5.415 0.000) 7.658 2.336 ( 5.609 -5.609 0.000) 7.933 3.056 ( -1.016 1.016 0.000) 1.437 3.112 ( -4.364 4.364 0.000) 6.172 3.719 ( -6.657 6.657 0.000) 9.414 4.113 ( -7.754 7.754 0.000) 10.966 4.636 ( 5.161 -5.161 0.000) 7.299 4.701 ( 6.223 -6.223 0.000) 8.801 5.191 ( 2.487 -2.487 0.000) 3.518======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.164 ( 0.000 -0.000 13.061) 13.061 2.164 ( 0.000 -0.000 13.061) 13.061 3.016 ( -0.000 0.000 -0.567) 0.567 3.337 ( -0.000 0.000 -6.285) 6.285 3.450 ( -0.000 0.000 -8.716) 8.716 3.450 ( -0.000 0.000 -8.716) 8.716 5.003 ( 0.000 -0.000 2.295) 2.295 5.003 ( 0.000 -0.000 2.295) 2.295 5.150 ( 0.000 -0.000 8.641) 8.641======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.306 ( 0.038 -0.038 10.205) 10.206 2.320 ( -1.145 1.145 10.326) 10.452 2.973 ( 0.344 -0.344 -5.133) 5.156 3.237 ( 2.699 -2.699 -3.391) 5.106 3.368 ( -1.467 1.467 -7.545) 7.825 3.444 ( -5.475 5.475 -5.261) 9.361 5.006 ( 1.707 -1.707 1.544) 2.865 5.013 ( 1.117 -1.117 1.705) 2.325 5.236 ( 0.161 -0.161 5.949) 5.954======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.385 ( 1.172 -1.172 5.119) 5.381 2.443 ( -0.858 0.858 5.616) 5.745 2.908 ( -0.040 0.040 -3.927) 3.927 3.150 ( 1.765 -1.765 -2.234) 3.350 3.355 ( -3.437 3.437 -4.025) 6.311 3.553 ( -7.119 7.119 -2.066) 10.277 4.960 ( 3.255 -3.255 0.755) 4.664 4.990 ( 2.147 -2.147 0.928) 3.175 5.280 ( 0.597 -0.597 2.996) 3.113======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( 2.571 -2.571 0.000) 3.636 2.480 ( 0.678 -0.678 0.000) 0.959 2.905 ( -1.847 1.847 0.000) 2.612 3.102 ( 1.093 -1.093 0.000) 1.546 3.435 ( -5.086 5.086 0.000) 7.192 3.724 ( -8.147 8.147 0.000) 11.521 4.872 ( 4.439 -4.439 0.000) 6.278 4.930 ( 3.409 -3.409 0.000) 4.821 5.277 ( 1.167 -1.167 0.000) 1.650======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.409 ( 0.000 -0.000 6.454) 6.454 2.409 ( 0.000 -0.000 6.454) 6.454 2.925 ( -0.000 0.000 -3.515) 3.515 3.271 ( -0.000 0.000 -5.080) 5.080 3.271 ( -0.000 0.000 -5.080) 5.080 3.294 ( 0.000 -0.000 0.117) 0.117 5.040 ( 0.000 -0.000 0.791) 0.791 5.040 ( 0.000 -0.000 0.791) 0.791 5.292 ( 0.000 -0.000 3.131) 3.131======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( 0.660 -0.660 0.000) 0.933 2.459 ( -0.742 0.742 0.000) 1.050 2.894 ( 0.663 -0.663 0.000) 0.938 3.186 ( 2.456 -2.456 0.000) 3.473 3.263 ( -1.945 1.945 0.000) 2.751 3.388 ( -5.625 5.625 0.000) 7.954 5.024 ( 1.724 -1.724 0.000) 2.438 5.033 ( 1.018 -1.018 0.000) 1.439 5.308 ( 0.248 -0.248 0.000) 0.351======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( 0.000 8.455 16.714) 18.731 1.118 ( 0.000 9.618 17.286) 19.781 1.984 ( 0.000 14.017 27.315) 30.702 3.882 ( -0.000 -3.959 -5.110) 6.465 4.002 ( 0.000 5.584 -4.493) 7.167 4.282 ( 0.000 -1.233 5.415) 5.554 4.351 ( -0.000 0.285 -6.370) 6.376 4.669 ( -0.000 -4.677 4.254) 6.323 4.768 ( 0.000 3.036 4.453) 5.389======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( -2.813 8.329 14.240) 16.735 1.442 ( -1.909 9.717 15.160) 18.107 2.459 ( -5.163 12.477 19.613) 23.812 3.771 ( -2.640 -5.418 -6.782) 9.073 4.011 ( 2.509 7.979 -5.209) 9.854 4.232 ( -1.422 1.941 -10.570) 10.841 4.379 ( 0.896 -3.426 10.257) 10.851 4.655 ( -0.703 -6.665 3.913) 7.760 4.850 ( 1.871 3.530 4.419) 5.957======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.688 ( -3.384 6.984 11.597) 13.954 1.737 ( -1.617 8.246 12.753) 15.273 2.833 ( -5.697 8.161 11.040) 14.864 3.663 ( -5.736 -5.620 -8.191) 11.471 3.995 ( 4.005 7.801 -7.635) 11.627 4.174 ( -2.753 3.862 -7.913) 9.226 4.449 ( 1.960 -3.322 10.750) 11.421 4.621 ( -0.986 -8.072 3.725) 8.945 4.909 ( 3.586 3.295 4.122) 6.380======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.913 ( -2.091 4.726 8.556) 9.996 1.966 ( 0.032 5.691 9.887) 11.408 3.038 ( -3.240 3.236 3.565) 5.803 3.591 ( -9.288 -4.303 -8.801) 13.499 3.925 ( 1.337 3.694 -9.164) 9.971 4.205 ( -0.924 8.950 -4.412) 10.021 4.486 ( 1.011 -6.218 6.398) 8.979 4.598 ( 0.765 -5.399 7.200) 9.032 4.940 ( 4.903 2.439 3.882) 6.712======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.040 ( 0.892 1.690 4.837) 5.201 2.094 ( 2.897 2.075 6.460) 7.378 3.099 ( -1.460 0.565 -0.347) 1.604 3.568 ( -10.632 -1.665 -9.515) 14.365 3.860 ( -2.607 1.066 -6.966) 7.514 4.275 ( 0.225 7.184 -2.125) 7.495 4.443 ( -1.163 -6.417 1.242) 6.639 4.630 ( 5.021 -1.212 8.593) 10.026 4.947 ( 5.147 0.948 4.277) 6.759======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.490 ( 0.000 4.862 15.963) 16.687 1.518 ( 0.000 6.828 16.270) 17.645 2.552 ( 0.000 7.170 19.890) 21.143 3.732 ( -0.000 -5.222 -7.765) 9.358 3.882 ( 0.000 5.852 -5.687) 8.160 4.036 ( -0.000 3.440 -13.435) 13.869 4.566 ( 0.000 -3.191 12.057) 12.472 4.773 ( -0.000 -5.297 4.304) 6.825 4.876 ( 0.000 2.877 4.537) 5.373======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( -1.766 4.855 13.744) 14.683 1.792 ( -1.115 6.965 14.172) 15.830 2.839 ( -2.620 5.701 11.993) 13.535 3.574 ( -2.394 -5.624 -9.977) 11.700 3.861 ( 3.896 6.826 -8.128) 11.306 3.961 ( -4.107 5.199 -10.138) 12.111 4.655 ( 1.725 -4.052 11.338) 12.163 4.752 ( -0.790 -7.148 4.515) 8.491 4.955 ( 1.880 3.137 4.462) 5.769======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.958 ( -1.474 3.635 10.990) 11.669 2.029 ( -0.394 5.251 11.706) 12.836 3.015 ( -2.262 2.701 4.212) 5.491 3.436 ( -5.397 -4.106 -10.702) 12.669 3.779 ( 0.850 3.630 -9.837) 10.520 4.002 ( -2.360 10.152 -6.016) 12.035 4.658 ( 0.199 -9.293 4.610) 10.375 4.767 ( 2.004 -3.191 9.176) 9.920 5.011 ( 3.246 2.364 4.726) 6.201======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.104 ( 0.770 1.388 7.409) 7.578 2.189 ( 1.762 2.184 8.748) 9.187 3.067 ( -1.263 0.665 -0.908) 1.692 3.357 ( -7.325 -1.325 -10.280) 12.692 3.717 ( -3.414 1.698 -7.866) 8.742 4.102 ( -1.379 12.275 -3.759) 12.911 4.576 ( -0.941 -11.659 2.385) 11.938 4.802 ( 5.536 -0.719 7.249) 9.149 5.048 ( 3.575 0.644 5.551) 6.634======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.138 ( 4.247 -1.482 3.381) 5.627 2.237 ( 5.003 -1.735 5.340) 7.521 3.071 ( -1.493 0.368 -1.600) 2.219 3.323 ( -7.044 1.521 -10.193) 12.483 3.727 ( -7.982 0.825 -4.211) 9.062 4.224 ( -1.384 10.380 -1.792) 10.624 4.471 ( -1.207 -11.014 0.943) 11.120 4.781 ( 9.321 0.966 3.837) 10.126 5.072 ( 3.287 -1.261 5.745) 6.738======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.053 ( 7.662 -4.275 0.292) 8.779 2.158 ( 8.405 -5.424 2.249) 10.253 3.061 ( 0.830 -1.057 -1.498) 2.013 3.335 ( -8.139 4.321 -7.829) 12.091 3.817 ( -10.780 0.385 -1.167) 10.850 4.282 ( -3.818 -8.198 0.310) 9.049 4.418 ( 1.198 5.888 -0.855) 6.069 4.703 ( 11.988 2.287 1.587) 12.307 5.071 ( 3.389 -2.584 4.398) 6.124======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.876 ( 10.375 -6.487 -0.872) 12.267 1.974 ( 11.248 -8.111 0.361) 13.873 2.967 ( 6.207 -4.603 -2.063) 7.998 3.435 ( -9.014 6.082 -3.380) 11.388 3.950 ( -11.839 -0.473 0.606) 11.864 4.187 ( -4.495 -13.065 -0.474) 13.824 4.500 ( 3.059 9.333 0.230) 9.825 4.604 ( 11.913 4.206 0.019) 12.634 5.033 ( 3.801 -3.357 2.268) 5.555======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.646 ( 12.526 -7.908 -0.000) 14.813 1.721 ( 13.505 -9.684 -0.000) 16.618 2.757 ( 13.123 -9.090 -0.000) 15.964 3.595 ( -8.275 6.299 0.000) 10.400 4.074 ( -7.248 -7.178 0.000) 10.200 4.109 ( -9.837 -5.117 0.000) 11.089 4.478 ( 12.049 3.958 -0.000) 12.682 4.602 ( 3.398 8.524 -0.000) 9.176 4.956 ( 4.212 -3.691 -0.000) 5.600======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.853 ( 0.000 2.581 14.611) 14.838 1.884 ( 0.000 4.834 14.532) 15.315 2.909 ( 0.000 2.789 10.144) 10.520 3.501 ( -0.000 -5.587 -11.571) 12.849 3.728 ( -0.000 5.511 -9.323) 10.830 3.739 ( -0.000 4.964 -8.862) 10.158 4.837 ( 0.000 -4.294 8.578) 9.593 4.874 ( 0.000 -4.306 5.287) 6.819 4.986 ( 0.000 2.794 5.186) 5.890======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.050 ( -0.632 2.275 12.423) 12.646 2.106 ( -0.724 4.511 12.252) 13.076 3.018 ( -0.706 1.364 2.932) 3.310 3.316 ( -1.960 -4.548 -10.551) 11.655 3.630 ( 0.386 2.766 -10.158) 10.535 3.781 ( -2.095 10.245 -5.968) 12.040 4.811 ( -0.089 -8.495 3.159) 9.064 4.920 ( 1.925 -1.666 7.048) 7.494 5.075 ( 1.092 1.741 6.286) 6.613======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.198 ( 0.847 0.874 8.982) 9.064 2.282 ( 0.174 2.397 9.398) 9.700 3.026 ( -0.911 0.168 -3.577) 3.695 3.206 ( -3.526 -2.235 -7.021) 8.169 3.560 ( -3.324 1.622 -8.293) 9.080 3.885 ( -1.740 13.089 -3.872) 13.760 4.730 ( -0.544 -10.933 2.108) 11.148 4.939 ( 4.775 -0.064 4.451) 6.528 5.145 ( 1.697 0.154 6.267) 6.495======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 3.687 -1.295 4.663) 6.084 2.367 ( 2.745 -0.885 5.864) 6.535 3.006 ( -3.359 0.976 -3.722) 5.107 3.155 ( -2.554 -0.170 -5.859) 6.394 3.565 ( -7.844 1.316 -4.674) 9.225 4.033 ( -1.747 13.812 -2.004) 14.066 4.618 ( -0.894 -12.623 1.165) 12.708 4.909 ( 7.853 0.916 2.339) 8.245 5.183 ( 2.184 -1.172 4.827) 5.426======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.194 ( 6.545 -3.488 1.245) 7.520 2.331 ( 6.052 -4.280 2.260) 7.749 3.044 ( -3.061 1.126 -0.296) 3.275 3.133 ( -4.328 2.302 -4.984) 6.991 3.659 ( -10.734 1.440 -1.469) 10.929 4.195 ( -1.962 11.785 -0.633) 11.964 4.486 ( -1.001 -12.516 0.323) 12.560 4.832 ( 10.750 1.605 0.895) 10.906 5.178 ( 2.731 -2.195 2.517) 4.314======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.056 ( 8.735 -5.267 -0.000) 10.200 2.187 ( 8.959 -6.729 -0.000) 11.205 3.040 ( 2.099 -1.658 -0.000) 2.675 3.238 ( -8.770 5.475 0.000) 10.339 3.803 ( -11.863 1.086 0.000) 11.912 4.286 ( -4.260 -8.046 0.000) 9.104 4.407 ( 1.356 5.398 -0.000) 5.565 4.721 ( 12.698 2.455 -0.000) 12.933 5.126 ( 3.295 -2.922 -0.000) 4.404======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 0.000 1.010 12.382) 12.423 2.201 ( 0.000 2.851 11.970) 12.305 3.017 ( -0.000 0.076 -1.763) 1.765 3.256 ( -0.000 -4.606 -6.665) 8.102 3.484 ( -0.000 2.102 -9.712) 9.937 3.579 ( 0.000 9.305 -5.956) 11.048 4.930 ( -0.000 -6.080 2.333) 6.513 5.003 ( 0.000 -0.123 3.151) 3.153 5.153 ( 0.000 0.346 7.747) 7.755======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.310 ( 0.914 0.319 8.880) 8.933 2.360 ( -0.742 1.971 8.673) 8.925 2.958 ( -0.612 -0.918 -6.179) 6.277 3.164 ( -0.238 -2.845 -2.418) 3.742 3.408 ( -2.471 1.529 -8.044) 8.552 3.668 ( -1.414 12.791 -3.450) 13.324 4.865 ( -0.234 -8.841 1.540) 8.977 5.020 ( 2.786 0.490 2.168) 3.564 5.230 ( 0.509 -0.267 5.431) 5.462======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.358 ( 3.045 -1.093 3.867) 5.042 2.454 ( 0.462 -0.042 4.334) 4.359 2.907 ( -3.011 -0.037 -3.831) 4.873 3.115 ( 0.710 -1.105 -1.707) 2.153 3.409 ( -6.881 1.404 -3.745) 7.959 3.822 ( -1.793 14.455 -1.400) 14.632 4.764 ( -0.475 -11.222 0.718) 11.255 4.998 ( 5.552 0.910 1.059) 5.725 5.261 ( 1.216 -0.923 2.769) 3.162======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( 5.073 -2.448 -0.000) 5.633 2.442 ( 3.188 -2.415 -0.000) 4.000 2.949 ( -5.715 1.852 0.000) 6.008 3.088 ( 0.495 -0.154 -0.000) 0.519 3.508 ( -9.683 1.628 0.000) 9.819 4.009 ( -1.938 14.339 -0.000) 14.469 4.632 ( -0.791 -12.870 0.000) 12.894 4.935 ( 8.325 1.207 -0.000) 8.412 5.244 ( 1.991 -1.606 -0.000) 2.558======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( 0.000 -0.115 6.036) 6.037 2.423 ( -0.000 1.003 5.758) 5.845 2.907 ( -0.000 -1.431 -3.969) 4.219 3.182 ( -0.000 -3.023 -1.253) 3.273 3.290 ( 0.000 1.261 -5.609) 5.749 3.480 ( 0.000 11.159 -2.085) 11.352 4.967 ( 0.000 -6.103 0.796) 6.155 5.047 ( -0.000 0.585 0.877) 1.055 5.287 ( 0.000 -0.363 3.039) 3.060======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.426 ( 2.014 -0.675 -0.000) 2.124 2.475 ( -0.912 0.518 0.000) 1.049 2.868 ( -1.018 -1.348 0.000) 1.689 3.138 ( 1.692 -1.564 -0.000) 2.304 3.298 ( -4.643 1.219 0.000) 4.800 3.626 ( -1.365 13.571 -0.000) 13.639 4.884 ( -0.219 -8.894 0.000) 8.897 5.044 ( 2.870 0.824 -0.000) 2.986 5.297 ( 0.473 -0.621 0.000) 0.781======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.939 ( 0.000 4.476 12.057) 12.861 2.026 ( 0.000 6.705 12.066) 13.804 2.983 ( 0.000 3.052 5.902) 6.645 3.368 ( -0.000 -5.562 -10.613) 11.982 3.795 ( -0.000 1.542 -12.330) 12.426 3.972 ( 0.000 12.776 -4.876) 13.675 4.659 ( -0.000 -10.208 3.356) 10.746 4.787 ( 0.000 -3.108 11.121) 11.547 5.055 ( 0.000 3.024 4.236) 5.205======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.115 ( 0.214 3.138 9.698) 10.195 2.221 ( 0.733 4.919 9.367) 10.605 3.045 ( -0.477 0.737 0.018) 0.878 3.212 ( -3.782 -4.045 -8.738) 10.345 3.668 ( -0.884 0.566 -11.323) 11.372 4.086 ( -0.202 14.322 -3.810) 14.822 4.560 ( -0.397 -12.114 2.253) 12.328 4.876 ( 1.242 -1.963 9.583) 9.861 5.124 ( 2.015 2.262 4.092) 5.091======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.222 ( 2.637 1.124 6.356) 6.972 2.334 ( 3.000 1.867 6.220) 7.154 3.024 ( -2.192 -0.440 -4.294) 4.841 3.164 ( -5.419 -1.082 -4.975) 7.435 3.579 ( -4.177 0.080 -8.628) 9.586 4.206 ( -0.348 10.058 -2.522) 10.375 4.451 ( -0.514 -9.180 1.315) 9.288 4.930 ( 3.412 -0.695 6.556) 7.423 5.158 ( 3.460 0.868 4.001) 5.361======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.209 ( -0.000 1.707 10.459) 10.597 2.283 ( -0.000 3.787 9.368) 10.105 3.015 ( -0.000 -0.386 -4.708) 4.724 3.155 ( 0.000 -3.603 -4.406) 5.692 3.523 ( 0.000 0.992 -10.484) 10.531 3.868 ( 0.000 14.448 -3.744) 14.926 4.723 ( 0.000 -11.106 2.110) 11.304 4.992 ( 0.000 -0.801 5.460) 5.519 5.170 ( 0.000 1.102 5.493) 5.602======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.320 ( 1.785 0.524 7.019) 7.261 2.405 ( 0.597 1.791 5.921) 6.214 2.932 ( -2.073 -1.136 -6.826) 7.224 3.115 ( -0.871 -1.282 -0.755) 1.724 3.432 ( -2.942 0.451 -8.183) 8.707 4.013 ( -0.261 15.269 -2.220) 15.432 4.603 ( -0.311 -12.677 1.334) 12.751 5.027 ( 2.275 0.026 3.427) 4.114 5.228 ( 1.245 0.187 4.098) 4.287======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.335 ( 5.018 -0.819 2.735) 5.774 2.440 ( 2.947 -1.067 2.459) 3.984 2.912 ( -5.619 0.503 -3.269) 6.520 3.101 ( 0.044 -0.058 -1.133) 1.136 3.431 ( -7.732 0.494 -3.428) 8.472 4.165 ( -0.744 11.142 -0.885) 11.201 4.474 ( -0.166 -10.319 0.517) 10.333 5.019 ( 4.880 0.710 1.539) 5.166 5.240 ( 2.382 -0.800 2.168) 3.319======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.255 ( 7.805 -2.120 -0.000) 8.087 2.371 ( 6.278 -3.505 -0.000) 7.190 2.991 ( -7.494 1.601 0.000) 7.663 3.098 ( -0.726 1.214 -0.000) 1.415 3.530 ( -10.557 0.355 0.000) 10.563 4.202 ( -2.805 -9.367 0.000) 9.778 4.445 ( 1.564 8.247 -0.000) 8.394 4.966 ( 7.516 1.324 -0.000) 7.632 5.204 ( 3.330 -1.668 -0.000) 3.724======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( -0.000 -0.123 5.095) 5.096 2.449 ( -0.000 1.082 4.041) 4.183 2.867 ( 0.000 -1.659 -4.395) 4.697 3.129 ( -0.000 -1.550 0.309) 1.580 3.318 ( 0.000 0.936 -5.870) 5.944 3.804 ( -0.000 15.584 -1.430) 15.650 4.758 ( 0.000 -11.305 0.756) 11.330 5.064 ( -0.000 0.673 1.223) 1.396 5.277 ( 0.000 -0.410 2.674) 2.705======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.411 ( 3.121 -0.483 -0.000) 3.158 2.480 ( 0.099 -0.096 -0.000) 0.137 2.840 ( -2.730 -0.749 0.000) 2.831 3.111 ( 1.234 -0.699 -0.000) 1.418 3.322 ( -5.012 0.740 0.000) 5.067 3.986 ( -0.325 15.678 -0.000) 15.681 4.619 ( -0.242 -12.795 0.000) 12.797 5.064 ( 2.612 0.730 -0.000) 2.712 5.281 ( 0.993 -0.611 -0.000) 1.166======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.61e-05 0.00e+00 3.39e-05 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.404 ( -0.000 0.117 4.095) 4.097 2.471 ( -0.000 0.695 1.937) 2.058 2.838 ( 0.000 -0.630 -3.909) 3.960 3.107 ( -0.000 -0.357 0.887) 0.956 3.330 ( 0.000 0.073 -5.460) 5.460 4.156 ( 0.000 10.278 -1.004) 10.327 4.473 ( 0.000 -9.234 0.636) 9.256 5.073 ( 0.000 0.024 1.927) 1.927 5.272 ( 0.000 0.079 1.875) 1.876=================== 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 5208.016 5208.016 5208.016 -0.000 0.000 0.000 3/19773 20.0 543.707 543.707 543.707 -0.000 0.000 0.000 3/19773 30.0 153.159 153.159 153.159 -0.000 0.000 0.000 3/19773 40.0 77.623 77.623 77.623 -0.000 0.000 0.000 3/19773 50.0 51.602 51.602 51.602 -0.000 0.000 0.000 3/19773 60.0 39.313 39.313 39.313 -0.000 0.000 0.000 3/19773 70.0 32.224 32.224 32.224 -0.000 0.000 0.000 3/19773 80.0 27.558 27.558 27.558 -0.000 0.000 0.000 3/19773 90.0 24.207 24.207 24.207 -0.000 0.000 0.000 3/19773 100.0 21.653 21.653 21.653 -0.000 0.000 0.000 3/19773 110.0 19.624 19.624 19.624 -0.000 0.000 0.000 3/19773 120.0 17.964 17.964 17.964 -0.000 0.000 0.000 3/19773 130.0 16.575 16.575 16.575 -0.000 0.000 0.000 3/19773 140.0 15.392 15.392 15.392 -0.000 0.000 0.000 3/19773 150.0 14.372 14.372 14.372 -0.000 0.000 0.000 3/19773 160.0 13.481 13.481 13.481 -0.000 0.000 0.000 3/19773 170.0 12.696 12.696 12.696 -0.000 0.000 0.000 3/19773 180.0 11.999 11.999 11.999 -0.000 0.000 0.000 3/19773 190.0 11.374 11.374 11.374 -0.000 0.000 0.000 3/19773 200.0 10.813 10.813 10.813 -0.000 0.000 0.000 3/19773 210.0 10.304 10.304 10.304 -0.000 0.000 0.000 3/19773 220.0 9.841 9.841 9.841 -0.000 0.000 0.000 3/19773 230.0 9.419 9.419 9.419 -0.000 0.000 0.000 3/19773 240.0 9.031 9.031 9.031 -0.000 0.000 0.000 3/19773 250.0 8.674 8.674 8.674 -0.000 0.000 0.000 3/19773 260.0 8.344 8.344 8.344 -0.000 0.000 0.000 3/19773 270.0 8.038 8.038 8.038 -0.000 0.000 0.000 3/19773 280.0 7.754 7.754 7.754 -0.000 0.000 0.000 3/19773 290.0 7.490 7.490 7.490 -0.000 0.000 0.000 3/19773 300.0 7.242 7.242 7.242 -0.000 0.000 0.000 3/19773 310.0 7.011 7.011 7.011 -0.000 0.000 0.000 3/19773 320.0 6.794 6.794 6.794 -0.000 0.000 0.000 3/19773 330.0 6.590 6.590 6.590 -0.000 0.000 0.000 3/19773 340.0 6.398 6.398 6.398 -0.000 0.000 0.000 3/19773 350.0 6.217 6.217 6.217 -0.000 0.000 0.000 3/19773 360.0 6.046 6.046 6.046 -0.000 0.000 0.000 3/19773 370.0 5.884 5.884 5.884 -0.000 0.000 0.000 3/19773 380.0 5.730 5.730 5.730 -0.000 0.000 0.000 3/19773 390.0 5.584 5.584 5.584 -0.000 0.000 0.000 3/19773 400.0 5.446 5.446 5.446 -0.000 0.000 0.000 3/19773 410.0 5.314 5.314 5.314 -0.000 0.000 0.000 3/19773 420.0 5.188 5.188 5.188 -0.000 0.000 0.000 3/19773 430.0 5.069 5.069 5.069 -0.000 0.000 0.000 3/19773 440.0 4.954 4.954 4.954 -0.000 0.000 0.000 3/19773 450.0 4.845 4.845 4.845 -0.000 0.000 0.000 3/19773 460.0 4.740 4.740 4.740 -0.000 0.000 0.000 3/19773 470.0 4.640 4.640 4.640 -0.000 0.000 0.000 3/19773 480.0 4.544 4.544 4.544 -0.000 0.000 0.000 3/19773 490.0 4.452 4.452 4.452 -0.000 0.000 0.000 3/19773 500.0 4.363 4.363 4.363 -0.000 0.000 0.000 3/19773 510.0 4.278 4.278 4.278 -0.000 0.000 0.000 3/19773 520.0 4.196 4.196 4.196 -0.000 0.000 0.000 3/19773 530.0 4.118 4.118 4.118 -0.000 0.000 0.000 3/19773 540.0 4.042 4.042 4.042 -0.000 0.000 0.000 3/19773 550.0 3.969 3.969 3.969 -0.000 0.000 0.000 3/19773 560.0 3.898 3.898 3.898 -0.000 0.000 0.000 3/19773 570.0 3.830 3.830 3.830 -0.000 0.000 0.000 3/19773 580.0 3.765 3.765 3.765 -0.000 0.000 0.000 3/19773 590.0 3.701 3.701 3.701 -0.000 0.000 0.000 3/19773 600.0 3.640 3.640 3.640 -0.000 0.000 0.000 3/19773 610.0 3.580 3.580 3.580 -0.000 0.000 0.000 3/19773 620.0 3.523 3.523 3.523 -0.000 0.000 0.000 3/19773 630.0 3.467 3.467 3.467 -0.000 0.000 0.000 3/19773 640.0 3.413 3.413 3.413 -0.000 0.000 0.000 3/19773 650.0 3.361 3.361 3.361 -0.000 0.000 0.000 3/19773 660.0 3.310 3.310 3.310 -0.000 0.000 0.000 3/19773 670.0 3.261 3.261 3.261 -0.000 0.000 0.000 3/19773 680.0 3.213 3.213 3.213 -0.000 0.000 0.000 3/19773 690.0 3.167 3.167 3.167 -0.000 0.000 0.000 3/19773 700.0 3.122 3.122 3.122 -0.000 0.000 0.000 3/19773 710.0 3.078 3.078 3.078 -0.000 0.000 0.000 3/19773 720.0 3.036 3.036 3.036 -0.000 0.000 0.000 3/19773 730.0 2.994 2.994 2.994 -0.000 0.000 0.000 3/19773 740.0 2.954 2.954 2.954 -0.000 0.000 0.000 3/19773 750.0 2.915 2.915 2.915 -0.000 0.000 0.000 3/19773 760.0 2.876 2.876 2.876 -0.000 0.000 0.000 3/19773 770.0 2.839 2.839 2.839 -0.000 0.000 0.000 3/19773 780.0 2.803 2.803 2.803 -0.000 0.000 0.000 3/19773 790.0 2.768 2.768 2.768 -0.000 0.000 0.000 3/19773 800.0 2.733 2.733 2.733 -0.000 0.000 0.000 3/19773 810.0 2.699 2.699 2.699 -0.000 0.000 0.000 3/19773 820.0 2.667 2.667 2.667 -0.000 0.000 0.000 3/19773 830.0 2.635 2.635 2.635 -0.000 0.000 0.000 3/19773 840.0 2.603 2.603 2.603 -0.000 0.000 0.000 3/19773 850.0 2.573 2.573 2.573 -0.000 0.000 0.000 3/19773 860.0 2.543 2.543 2.543 -0.000 0.000 0.000 3/19773 870.0 2.514 2.514 2.514 -0.000 0.000 0.000 3/19773 880.0 2.485 2.485 2.485 -0.000 0.000 0.000 3/19773 890.0 2.458 2.458 2.458 -0.000 0.000 0.000 3/19773 900.0 2.430 2.430 2.430 -0.000 0.000 0.000 3/19773 910.0 2.404 2.404 2.404 -0.000 0.000 0.000 3/19773 920.0 2.378 2.378 2.378 -0.000 0.000 0.000 3/19773 930.0 2.352 2.352 2.352 -0.000 0.000 0.000 3/19773 940.0 2.327 2.327 2.327 -0.000 0.000 0.000 3/19773 950.0 2.303 2.303 2.303 -0.000 0.000 0.000 3/19773 960.0 2.279 2.279 2.279 -0.000 0.000 0.000 3/19773 970.0 2.255 2.255 2.255 -0.000 0.000 0.000 3/19773 980.0 2.233 2.233 2.233 -0.000 0.000 0.000 3/19773 990.0 2.210 2.210 2.210 -0.000 0.000 0.000 3/19773 1000.0 2.188 2.188 2.188 -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 2026-01-08 02:01:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|