# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6a66eee6-b0c1-4e9f-af5b-539fe8eb0b8c/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 Rb2S / Fm-3m (225) / materials id 8041](https://mdr.nims.go.jp/datasets/f47f8604-651d-4f7b-b19a-03337c0420f3) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:40:03]-------------------------Compiled with OpenMP support (max 48 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 3.858994795000001 3.858994795000001 b 3.858994795000001 0.000000000000000 3.858994795000001 c 3.858994795000001 3.858994795000001 0.000000000000000Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.717989590000002 0.000000000000000 0.000000000000000 b 0.000000000000000 7.717989590000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.717989590000002Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 3 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 *5 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 6 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 3 7 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 3 9 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 10 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 3 11 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 12 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 15.435979180000004 0.000000000000000 0.000000000000000 b 0.000000000000000 15.435979180000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.435979180000004Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 1 *33 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 2 34 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 2 35 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 2 36 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 2 37 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 2 38 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 2 39 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 2 40 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 2 41 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 3 42 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 3 43 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 3 44 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 3 45 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 3 46 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 3 47 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 3 48 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 3 49 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 2 50 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 2 51 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 2 52 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 2 53 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 2 54 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 2 55 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 2 56 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 2 57 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 3 58 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 3 59 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 3 60 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 3 61 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 3 62 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 3 63 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 3 64 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 3 65 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 2 66 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 2 67 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 2 68 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 2 69 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 2 70 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 2 71 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 2 72 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 2 73 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 3 74 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 3 75 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 3 76 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 3 77 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 3 78 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 3 79 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 3 80 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 3 81 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 2 82 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 2 83 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 2 84 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 2 85 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 2 86 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 2 87 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 2 88 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 2 89 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 3 90 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 3 91 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 3 92 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 3 93 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 3 94 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 3 95 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 3 96 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.2751748 0.0000000 0.0000000 0.0000000 3.2751748 0.0000000 0.0000000 0.0000000 3.2751748-------------------------- Born effective charges -------------------------- 1 S -1.9868738 0.0000000 0.0000000 0.0000000 -1.9868738 0.0000000 0.0000000 0.0000000 -1.9868738 2 Rb 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 3 Rb 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369----------------------------------------------------------------------------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: 56Finding 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): 0.005Solver_block: 80 / 80 - Time: 0.020Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.025--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1926/1926Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 54Number of blocks in projector: 56Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 35Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 19Use standard eigh solver.Tree of FC basis block matrices:- (54, 52), data: False|-- (19, 19), data: True|-- (35, 33), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:40:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:40:08]-------------------------Compiled with OpenMP support (max 48 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 3.858994795000001 3.858994795000001 b 3.858994795000001 0.000000000000000 3.858994795000001 c 3.858994795000001 3.858994795000001 0.000000000000000Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 15.435979180000004 0.000000000000000 0.000000000000000 b 0.000000000000000 15.435979180000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.435979180000004Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 33 34 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 33 35 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 33 36 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 33 37 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 33 38 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 33 39 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 33 40 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 33 41 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 41 42 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 41 43 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 41 44 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 41 45 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 41 46 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 41 47 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 41 48 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 41 49 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 33 50 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 33 51 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 33 52 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 33 53 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 33 54 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 33 55 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 33 56 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 33 57 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 41 58 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 41 59 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 41 60 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 41 61 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 41 62 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 41 63 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 41 64 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 41 65 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 33 66 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 33 67 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 33 68 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 33 69 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 33 70 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 33 71 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 33 72 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 33 73 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 41 74 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 41 75 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 41 76 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 41 77 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 41 78 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 41 79 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 41 80 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 41 81 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 33 82 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 33 83 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 33 84 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 33 85 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 33 86 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 33 87 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 33 88 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 33 89 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 41 90 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 41 91 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 41 92 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 41 93 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 41 94 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 41 95 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 41 96 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 41----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.2751748 0.0000000 0.0000000 0.0000000 3.2751748 0.0000000 0.0000000 0.0000000 3.2751748-------------------------- Born effective charges -------------------------- 1 S -1.9868738 0.0000000 0.0000000 0.0000000 -1.9868738 0.0000000 0.0000000 0.0000000 -1.9868738 2 Rb 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 3 Rb 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:40:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:40:10]-------------------------Compiled with OpenMP support (max 48 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 3.858994795000001 3.858994795000001 b 3.858994795000001 0.000000000000000 3.858994795000001 c 3.858994795000001 3.858994795000001 0.000000000000000Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 15.435979180000004 0.000000000000000 0.000000000000000 b 0.000000000000000 15.435979180000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.435979180000004Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Rb 0.12500000000000 0.12500000000000 0.37500000000000 85.468 > 33 34 Rb 0.62500000000000 0.12500000000000 0.37500000000000 85.468 > 33 35 Rb 0.12500000000000 0.62500000000000 0.37500000000000 85.468 > 33 36 Rb 0.62500000000000 0.62500000000000 0.37500000000000 85.468 > 33 37 Rb 0.12500000000000 0.12500000000000 0.87500000000000 85.468 > 33 38 Rb 0.62500000000000 0.12500000000000 0.87500000000000 85.468 > 33 39 Rb 0.12500000000000 0.62500000000000 0.87500000000000 85.468 > 33 40 Rb 0.62500000000000 0.62500000000000 0.87500000000000 85.468 > 33 41 Rb 0.12500000000000 0.37500000000000 0.37500000000000 85.468 > 41 42 Rb 0.62500000000000 0.37500000000000 0.37500000000000 85.468 > 41 43 Rb 0.12500000000000 0.87500000000000 0.37500000000000 85.468 > 41 44 Rb 0.62500000000000 0.87500000000000 0.37500000000000 85.468 > 41 45 Rb 0.12500000000000 0.37500000000000 0.87500000000000 85.468 > 41 46 Rb 0.62500000000000 0.37500000000000 0.87500000000000 85.468 > 41 47 Rb 0.12500000000000 0.87500000000000 0.87500000000000 85.468 > 41 48 Rb 0.62500000000000 0.87500000000000 0.87500000000000 85.468 > 41 49 Rb 0.12500000000000 0.37500000000000 0.12500000000000 85.468 > 33 50 Rb 0.62500000000000 0.37500000000000 0.12500000000000 85.468 > 33 51 Rb 0.12500000000000 0.87500000000000 0.12500000000000 85.468 > 33 52 Rb 0.62500000000000 0.87500000000000 0.12500000000000 85.468 > 33 53 Rb 0.12500000000000 0.37500000000000 0.62500000000000 85.468 > 33 54 Rb 0.62500000000000 0.37500000000000 0.62500000000000 85.468 > 33 55 Rb 0.12500000000000 0.87500000000000 0.62500000000000 85.468 > 33 56 Rb 0.62500000000000 0.87500000000000 0.62500000000000 85.468 > 33 57 Rb 0.12500000000000 0.12500000000000 0.12500000000000 85.468 > 41 58 Rb 0.62500000000000 0.12500000000000 0.12500000000000 85.468 > 41 59 Rb 0.12500000000000 0.62500000000000 0.12500000000000 85.468 > 41 60 Rb 0.62500000000000 0.62500000000000 0.12500000000000 85.468 > 41 61 Rb 0.12500000000000 0.12500000000000 0.62500000000000 85.468 > 41 62 Rb 0.62500000000000 0.12500000000000 0.62500000000000 85.468 > 41 63 Rb 0.12500000000000 0.62500000000000 0.62500000000000 85.468 > 41 64 Rb 0.62500000000000 0.62500000000000 0.62500000000000 85.468 > 41 65 Rb 0.37500000000000 0.12500000000000 0.12500000000000 85.468 > 33 66 Rb 0.87500000000000 0.12500000000000 0.12500000000000 85.468 > 33 67 Rb 0.37500000000000 0.62500000000000 0.12500000000000 85.468 > 33 68 Rb 0.87500000000000 0.62500000000000 0.12500000000000 85.468 > 33 69 Rb 0.37500000000000 0.12500000000000 0.62500000000000 85.468 > 33 70 Rb 0.87500000000000 0.12500000000000 0.62500000000000 85.468 > 33 71 Rb 0.37500000000000 0.62500000000000 0.62500000000000 85.468 > 33 72 Rb 0.87500000000000 0.62500000000000 0.62500000000000 85.468 > 33 73 Rb 0.37500000000000 0.37500000000000 0.12500000000000 85.468 > 41 74 Rb 0.87500000000000 0.37500000000000 0.12500000000000 85.468 > 41 75 Rb 0.37500000000000 0.87500000000000 0.12500000000000 85.468 > 41 76 Rb 0.87500000000000 0.87500000000000 0.12500000000000 85.468 > 41 77 Rb 0.37500000000000 0.37500000000000 0.62500000000000 85.468 > 41 78 Rb 0.87500000000000 0.37500000000000 0.62500000000000 85.468 > 41 79 Rb 0.37500000000000 0.87500000000000 0.62500000000000 85.468 > 41 80 Rb 0.87500000000000 0.87500000000000 0.62500000000000 85.468 > 41 81 Rb 0.37500000000000 0.37500000000000 0.37500000000000 85.468 > 33 82 Rb 0.87500000000000 0.37500000000000 0.37500000000000 85.468 > 33 83 Rb 0.37500000000000 0.87500000000000 0.37500000000000 85.468 > 33 84 Rb 0.87500000000000 0.87500000000000 0.37500000000000 85.468 > 33 85 Rb 0.37500000000000 0.37500000000000 0.87500000000000 85.468 > 33 86 Rb 0.87500000000000 0.37500000000000 0.87500000000000 85.468 > 33 87 Rb 0.37500000000000 0.87500000000000 0.87500000000000 85.468 > 33 88 Rb 0.87500000000000 0.87500000000000 0.87500000000000 85.468 > 33 89 Rb 0.37500000000000 0.12500000000000 0.37500000000000 85.468 > 41 90 Rb 0.87500000000000 0.12500000000000 0.37500000000000 85.468 > 41 91 Rb 0.37500000000000 0.62500000000000 0.37500000000000 85.468 > 41 92 Rb 0.87500000000000 0.62500000000000 0.37500000000000 85.468 > 41 93 Rb 0.37500000000000 0.12500000000000 0.87500000000000 85.468 > 41 94 Rb 0.87500000000000 0.12500000000000 0.87500000000000 85.468 > 41 95 Rb 0.37500000000000 0.62500000000000 0.87500000000000 85.468 > 41 96 Rb 0.87500000000000 0.62500000000000 0.87500000000000 85.468 > 41----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.2751748 0.0000000 0.0000000 0.0000000 3.2751748 0.0000000 0.0000000 0.0000000 3.2751748-------------------------- Born effective charges -------------------------- 1 S -1.9868738 0.0000000 0.0000000 0.0000000 -1.9868738 0.0000000 0.0000000 0.0000000 -1.9868738 2 Rb 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 3 Rb 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369 0.0000000 0.0000000 0.0000000 0.9934369----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 11 11 11 ]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: 0.85, Number of G-points: 307, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/56) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 56Calculating 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 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/56) =======================q-point: ( 0.09 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.350 ( -9.896 9.896 9.896) 17.141 0.350 ( -9.896 9.896 9.896) 17.141 0.607 ( -17.084 17.084 17.084) 29.590 2.470 ( 0.716 -0.716 -0.716) 1.240 2.470 ( 0.716 -0.716 -0.716) 1.240 2.483 ( -0.012 0.012 0.012) 0.020 4.382 ( 0.587 -0.587 -0.587) 1.018 4.382 ( 0.587 -0.587 -0.587) 1.018 6.000 ( 2.222 -2.222 -2.222) 3.848======================= Grid point 2 (3/56) =======================q-point: ( 0.18 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( -9.500 9.500 9.500) 16.455 0.695 ( -9.500 9.500 9.500) 16.455 1.202 ( -16.486 16.486 16.486) 28.555 2.432 ( 1.410 -1.410 -1.410) 2.442 2.432 ( 1.410 -1.410 -1.410) 2.442 2.482 ( 0.122 -0.122 -0.122) 0.211 4.356 ( 0.857 -0.857 -0.857) 1.484 4.356 ( 0.857 -0.857 -0.857) 1.484 5.884 ( 4.368 -4.368 -4.368) 7.565======================= Grid point 3 (4/56) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( -8.295 8.295 8.295) 14.367 1.012 ( -8.295 8.295 8.295) 14.367 1.760 ( -14.864 14.864 14.864) 25.746 2.371 ( 2.014 -2.014 -2.014) 3.489 2.371 ( 2.014 -2.014 -2.014) 3.489 2.474 ( 0.261 -0.261 -0.261) 0.452 4.321 ( 1.138 -1.138 -1.138) 1.970 4.321 ( 1.138 -1.138 -1.138) 1.970 5.693 ( 6.326 -6.326 -6.326) 10.956======================= Grid point 4 (5/56) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( -6.116 6.116 6.116) 10.593 1.270 ( -6.116 6.116 6.116) 10.593 2.222 ( -10.413 10.413 10.413) 18.036 2.294 ( 2.223 -2.223 -2.223) 3.850 2.294 ( 2.223 -2.223 -2.223) 3.850 2.474 ( -0.757 0.757 0.757) 1.312 4.276 ( 1.324 -1.324 -1.324) 2.293 4.276 ( 1.324 -1.324 -1.324) 2.293 5.453 ( 6.820 -6.820 -6.820) 11.813======================= Grid point 5 (6/56) =======================q-point: ( 0.45 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -2.454 2.454 2.454) 4.250 1.427 ( -2.454 2.454 2.454) 4.250 2.229 ( 1.152 -1.152 -1.152) 1.996 2.229 ( 1.152 -1.152 -1.152) 1.996 2.396 ( -0.745 0.745 0.745) 1.291 2.590 ( -3.799 3.799 3.799) 6.580 4.238 ( 0.649 -0.649 -0.649) 1.124 4.238 ( 0.649 -0.649 -0.649) 1.124 5.260 ( 3.297 -3.297 -3.297) 5.711======================= Grid point 12 (7/56) =======================q-point: ( 0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.345 ( 0.000 0.000 14.794) 14.794 0.345 ( 0.000 0.000 14.794) 14.794 0.762 ( 0.000 0.000 32.030) 32.030 2.422 ( -0.000 -0.000 -5.086) 5.086 2.487 ( 0.000 0.000 0.315) 0.315 2.487 ( 0.000 0.000 0.315) 0.315 4.371 ( -0.000 -0.000 -1.789) 1.789 4.371 ( -0.000 -0.000 -1.789) 1.789 6.004 ( -0.000 -0.000 -2.987) 2.987======================= Grid point 13 (8/56) =======================q-point: ( 0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( -6.295 6.295 12.752) 15.552 0.648 ( -8.748 8.748 13.280) 18.149 1.202 ( -5.957 5.957 28.612) 29.826 2.353 ( -0.422 0.422 -7.428) 7.452 2.477 ( 1.167 -1.167 0.145) 1.656 2.499 ( -0.354 0.354 0.480) 0.693 4.346 ( 0.083 -0.083 -2.059) 2.062 4.351 ( -0.182 0.182 -2.014) 2.031 5.920 ( 3.155 -3.155 -4.626) 6.427======================= Grid point 14 (9/56) =======================q-point: ( 0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.903 ( -7.329 7.329 10.484) 14.742 1.007 ( -7.620 7.620 13.697) 17.428 1.686 ( -8.874 8.874 22.781) 26.009 2.269 ( -0.942 0.942 -9.281) 9.376 2.435 ( 2.235 -2.235 -0.346) 3.179 2.510 ( 0.262 -0.262 1.238) 1.292 4.320 ( 0.252 -0.252 -1.788) 1.823 4.332 ( 0.253 -0.253 -1.195) 1.248 5.752 ( 5.386 -5.386 -6.716) 10.155======================= Grid point 15 (10/56) =======================q-point: ( 0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.179 ( -6.395 6.395 8.494) 12.407 1.311 ( -4.269 4.269 13.474) 14.765 2.100 ( -6.175 6.175 5.540) 10.342 2.215 ( -4.457 4.457 0.146) 6.305 2.363 ( 3.033 -3.033 -1.243) 4.466 2.517 ( 0.880 -0.880 2.497) 2.790 4.288 ( 0.833 -0.833 -1.465) 1.880 4.312 ( 1.088 -1.088 0.765) 1.719 5.517 ( 6.581 -6.581 -8.420) 12.551======================= Grid point 16 (11/56) =======================q-point: ( 0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.393 ( -3.877 3.877 6.763) 8.706 1.504 ( 0.296 -0.296 10.090) 10.099 2.088 ( -3.361 3.361 -9.647) 10.755 2.269 ( 2.856 -2.856 -2.401) 4.698 2.462 ( -2.035 2.035 8.042) 8.541 2.551 ( -1.957 1.957 4.308) 5.120 4.251 ( 0.945 -0.945 -0.780) 1.547 4.304 ( 1.997 -1.997 4.267) 5.117 5.280 ( 4.315 -4.315 -7.646) 9.783======================= Grid point 17 (12/56) =======================q-point: (-0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 1.238 -1.238 4.536) 4.863 1.514 ( 4.891 -4.891 2.400) 7.321 2.104 ( -5.165 5.165 -4.977) 8.839 2.195 ( 0.225 -0.225 -2.809) 2.827 2.508 ( 2.722 -2.722 6.240) 7.332 2.612 ( 1.211 -1.211 -1.659) 2.385 4.236 ( -0.011 0.011 0.394) 0.394 4.314 ( 2.869 -2.869 6.625) 7.768 5.193 ( -2.761 2.761 -2.311) 4.537======================= Grid point 18 (13/56) =======================q-point: (-0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( 7.435 -7.435 -2.671) 10.849 1.429 ( 7.171 -7.171 1.233) 10.217 2.178 ( -3.792 3.792 -2.865) 6.080 2.206 ( -3.163 3.163 -1.720) 4.792 2.406 ( 8.544 -8.544 -5.130) 13.127 2.544 ( 2.280 -2.280 4.286) 5.364 4.260 ( -1.080 1.080 1.129) 1.899 4.323 ( 2.219 -2.219 5.264) 6.128 5.340 ( -8.007 8.007 3.242) 11.778======================= Grid point 19 (14/56) =======================q-point: (-0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.117 ( 9.403 -9.403 -4.622) 14.078 1.215 ( 10.524 -10.524 -1.209) 14.933 1.973 ( 14.193 -14.193 -8.525) 21.807 2.280 ( -3.948 3.948 -0.806) 5.642 2.308 ( -3.372 3.372 -1.652) 5.047 2.548 ( 2.173 -2.173 4.476) 5.430 4.303 ( -1.356 1.356 0.941) 2.137 4.333 ( 0.889 -0.889 2.560) 2.852 5.587 ( -8.243 8.243 4.199) 12.391======================= Grid point 20 (15/56) =======================q-point: (-0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( 11.050 -11.050 -4.829) 16.356 0.925 ( 12.233 -12.233 -1.883) 17.402 1.494 ( 18.161 -18.161 -6.378) 26.464 2.361 ( -3.348 3.348 -0.335) 4.747 2.374 ( -3.173 3.173 -1.077) 4.614 2.542 ( 1.907 -1.907 2.496) 3.675 4.342 ( -1.180 1.180 0.472) 1.734 4.342 ( -0.204 0.204 0.492) 0.570 5.802 ( -6.368 6.368 2.537) 9.357======================= Grid point 21 (16/56) =======================q-point: (-0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.509 ( 11.595 -11.595 0.000) 16.397 0.612 ( 12.938 -12.938 0.000) 18.298 0.996 ( 20.282 -20.282 0.000) 28.682 2.427 ( -2.341 2.341 -0.000) 3.311 2.430 ( -2.198 2.198 -0.000) 3.108 2.517 ( 1.415 -1.415 0.000) 2.001 4.359 ( -0.981 0.981 -0.000) 1.388 4.370 ( -0.928 0.928 -0.000) 1.312 5.942 ( -4.198 4.198 -0.000) 5.936======================= Grid point 24 (17/56) =======================q-point: ( 0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( 0.000 0.000 15.114) 15.114 0.698 ( 0.000 0.000 15.114) 15.114 1.500 ( 0.000 0.000 30.405) 30.405 2.247 ( -0.000 -0.000 -9.583) 9.583 2.489 ( -0.000 -0.000 -0.393) 0.393 2.489 ( -0.000 -0.000 -0.393) 0.393 4.318 ( -0.000 -0.000 -2.462) 2.462 4.318 ( -0.000 -0.000 -2.462) 2.462 5.901 ( -0.000 -0.000 -5.722) 5.722======================= Grid point 25 (18/56) =======================q-point: ( 0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( -3.571 3.571 13.958) 14.843 0.974 ( -7.449 7.449 14.068) 17.576 1.872 ( -1.962 1.962 27.515) 27.655 2.130 ( -0.549 0.549 -11.187) 11.214 2.466 ( 1.145 -1.145 -1.240) 2.040 2.497 ( -1.241 1.241 -0.738) 1.904 4.294 ( -0.294 0.294 -2.137) 2.177 4.302 ( -0.854 0.854 -1.945) 2.289 5.782 ( 3.622 -3.622 -6.999) 8.673======================= Grid point 26 (19/56) =======================q-point: ( 0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( -4.510 4.510 11.953) 13.548 1.322 ( -7.790 7.790 12.621) 16.753 2.001 ( -0.604 0.604 -11.304) 11.337 2.233 ( -3.312 3.312 21.100) 21.614 2.405 ( 2.259 -2.259 -2.444) 4.023 2.528 ( -1.550 1.550 0.266) 2.208 4.278 ( -0.093 0.093 -1.692) 1.697 4.314 ( -1.319 1.319 -0.062) 1.866 5.572 ( 6.318 -6.318 -8.392) 12.258======================= Grid point 27 (20/56) =======================q-point: ( 0.45 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.403 ( -3.872 3.872 10.272) 11.641 1.598 ( -3.349 3.349 9.596) 10.701 1.894 ( -2.470 2.470 -11.020) 11.561 2.303 ( 3.093 -3.093 -4.050) 5.962 2.515 ( -2.266 2.266 14.010) 14.372 2.575 ( -1.128 1.128 2.352) 2.841 4.257 ( 0.377 -0.377 -1.153) 1.270 4.369 ( -1.520 1.520 4.027) 4.565 5.307 ( 6.681 -6.681 -9.191) 13.181======================= Grid point 28 (21/56) =======================q-point: ( 0.55 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( -1.121 1.121 8.939) 9.078 1.631 ( 3.248 -3.248 -2.127) 5.062 1.932 ( -5.841 5.841 -0.914) 8.310 2.176 ( 2.319 -2.319 -5.561) 6.456 2.620 ( 0.737 -0.737 4.597) 4.713 2.646 ( 1.299 -1.299 4.544) 4.902 4.241 ( 0.124 -0.124 -0.170) 0.244 4.469 ( 0.628 -0.628 8.993) 9.036 5.098 ( 0.773 -0.773 -7.827) 7.903======================= Grid point 29 (22/56) =======================q-point: (-0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( 5.350 -5.350 -3.887) 8.506 1.623 ( 5.602 -5.602 5.427) 9.602 2.064 ( -4.755 4.755 0.989) 6.797 2.107 ( -2.243 2.243 -4.207) 5.269 2.541 ( 7.371 -7.371 -2.801) 10.794 2.654 ( 1.989 -1.989 4.830) 5.589 4.251 ( -0.698 0.698 0.649) 1.182 4.493 ( 5.343 -5.343 7.094) 10.364 5.148 ( -9.063 9.063 -1.585) 12.915======================= Grid point 30 (23/56) =======================q-point: (-0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 8.015 -8.015 -2.241) 11.554 1.462 ( 10.206 -10.206 1.033) 14.470 2.166 ( -0.431 0.431 1.838) 1.936 2.168 ( -4.609 4.609 -1.104) 6.611 2.265 ( 9.058 -9.058 -5.309) 13.867 2.647 ( 2.375 -2.375 2.711) 4.316 4.282 ( -1.198 1.198 0.564) 1.786 4.429 ( 4.358 -4.358 2.756) 6.752 5.397 ( -10.629 10.629 1.333) 15.091======================= Grid point 31 (24/56) =======================q-point: (-0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( 10.715 -10.715 0.000) 15.154 1.203 ( 11.857 -11.857 0.000) 16.769 1.869 ( 16.339 -16.339 0.000) 23.106 2.269 ( -4.241 4.241 -0.000) 5.998 2.284 ( -3.830 3.830 -0.000) 5.416 2.607 ( 2.297 -2.297 0.000) 3.248 4.315 ( -1.278 1.278 -0.000) 1.807 4.367 ( 2.028 -2.028 0.000) 2.868 5.638 ( -8.748 8.748 -0.000) 12.372======================= Grid point 36 (25/56) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 0.000 0.000 14.604) 14.604 1.050 ( 0.000 0.000 14.604) 14.604 1.984 ( -0.000 -0.000 -12.399) 12.399 2.180 ( 0.000 0.000 26.876) 26.876 2.459 ( -0.000 -0.000 -2.308) 2.308 2.459 ( -0.000 -0.000 -2.308) 2.308 4.266 ( -0.000 -0.000 -1.801) 1.801 4.266 ( -0.000 -0.000 -1.801) 1.801 5.740 ( -0.000 -0.000 -7.725) 7.725======================= Grid point 37 (26/56) =======================q-point: ( 0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( -2.117 2.117 13.226) 13.561 1.294 ( -5.985 5.985 12.727) 15.285 1.842 ( -0.522 0.522 -12.563) 12.584 2.411 ( 1.223 -1.223 -3.496) 3.900 2.448 ( -1.417 1.417 4.032) 4.502 2.487 ( -0.935 0.935 16.517) 16.570 4.252 ( -0.330 0.330 -1.325) 1.404 4.268 ( -1.618 1.618 -0.877) 2.451 5.599 ( 3.920 -3.920 -8.228) 9.921======================= Grid point 38 (27/56) =======================q-point: ( 0.45 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -3.011 3.011 11.354) 12.126 1.579 ( -6.274 6.274 8.564) 12.331 1.718 ( -1.289 1.289 -11.148) 11.296 2.317 ( 2.588 -2.588 -4.890) 6.109 2.519 ( -4.264 4.264 -0.391) 6.043 2.701 ( 1.350 -1.350 16.787) 16.895 4.245 ( -0.138 0.138 -1.065) 1.083 4.329 ( -3.732 3.732 1.176) 5.407 5.371 ( 6.939 -6.939 -8.208) 12.793======================= Grid point 39 (28/56) =======================q-point: ( 0.55 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( 0.073 -0.073 -7.667) 7.668 1.647 ( -2.899 2.899 9.985) 10.794 1.814 ( -5.851 5.851 3.497) 8.984 2.175 ( 3.681 -3.681 -6.510) 8.335 2.624 ( -3.297 3.297 1.632) 4.939 2.799 ( 3.633 -3.633 9.334) 10.654 4.236 ( -0.087 0.087 -0.574) 0.587 4.483 ( -6.321 6.321 4.949) 10.217 5.101 ( 7.365 -7.365 -7.617) 12.904======================= Grid point 40 (29/56) =======================q-point: (-0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( 1.492 -1.492 -4.087) 4.599 1.801 ( 1.137 -1.137 9.378) 9.514 1.967 ( -4.914 4.914 1.375) 7.084 2.012 ( 1.174 -1.174 -8.129) 8.297 2.669 ( 2.316 -2.316 0.824) 3.378 2.760 ( 4.444 -4.444 3.195) 7.051 4.240 ( -0.547 0.547 0.033) 0.774 4.692 ( 0.565 -0.565 9.307) 9.341 4.909 ( -3.471 3.471 -8.249) 9.599======================= Grid point 41 (30/56) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( 4.317 -4.317 0.000) 6.105 1.703 ( 9.181 -9.181 0.000) 12.984 2.042 ( -5.178 5.178 -0.000) 7.322 2.086 ( -4.511 4.511 -0.000) 6.379 2.502 ( 10.226 -10.226 0.000) 14.461 2.716 ( 2.048 -2.048 0.000) 2.897 4.260 ( -0.984 0.984 -0.000) 1.392 4.587 ( 7.260 -7.260 0.000) 10.268 5.126 ( -12.546 12.546 -0.000) 17.743======================= Grid point 48 (31/56) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( 0.000 0.000 12.207) 12.207 1.371 ( 0.000 0.000 12.207) 12.207 1.692 ( -0.000 -0.000 -11.586) 11.586 2.380 ( -0.000 -0.000 -4.213) 4.213 2.380 ( -0.000 -0.000 -4.213) 4.213 2.740 ( 0.000 0.000 20.017) 20.017 4.237 ( -0.000 -0.000 -0.703) 0.703 4.237 ( -0.000 -0.000 -0.703) 0.703 5.552 ( -0.000 -0.000 -7.757) 7.757======================= Grid point 49 (32/56) =======================q-point: ( 0.45 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( -1.656 1.656 9.710) 9.988 1.552 ( -3.910 3.910 8.337) 10.004 1.575 ( -0.665 0.665 -8.869) 8.919 2.310 ( 1.583 -1.583 -4.550) 5.071 2.385 ( -4.456 4.456 -3.124) 7.034 2.928 ( 1.558 -1.558 14.186) 14.356 4.232 ( -0.089 0.089 -0.473) 0.490 4.258 ( -2.356 2.356 -0.066) 3.333 5.418 ( 4.126 -4.126 -6.401) 8.661======================= Grid point 50 (33/56) =======================q-point: ( 0.55 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.508 ( -0.827 0.827 -4.972) 5.108 1.673 ( -3.120 3.120 6.295) 7.687 1.727 ( -4.803 4.803 3.146) 7.486 2.198 ( 3.578 -3.578 -4.039) 6.474 2.507 ( -6.785 6.785 -0.367) 9.602 2.990 ( 3.698 -3.698 6.763) 8.549 4.228 ( -0.042 0.042 -0.339) 0.344 4.356 ( -5.880 5.880 0.796) 8.354 5.219 ( 7.379 -7.379 -3.832) 11.117======================= Grid point 51 (34/56) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.495 ( -0.401 0.401 -0.000) 0.566 1.806 ( -4.493 4.493 -0.000) 6.354 1.859 ( -4.999 4.999 -0.000) 7.070 2.057 ( 5.786 -5.786 0.000) 8.182 2.644 ( -4.095 4.095 -0.000) 5.792 2.916 ( 5.665 -5.665 0.000) 8.012 4.229 ( -0.283 0.283 -0.000) 0.401 4.555 ( -10.141 10.141 -0.000) 14.341 4.997 ( 9.113 -9.113 0.000) 12.888======================= Grid point 60 (35/56) =======================q-point: ( 0.45 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( -0.000 -0.000 -5.047) 5.047 1.594 ( 0.000 0.000 5.674) 5.674 1.594 ( 0.000 0.000 5.674) 5.674 2.285 ( -0.000 -0.000 -2.932) 2.932 2.285 ( -0.000 -0.000 -2.932) 2.932 3.080 ( 0.000 0.000 7.866) 7.866 4.228 ( -0.000 -0.000 -0.109) 0.109 4.228 ( -0.000 -0.000 -0.109) 0.109 5.408 ( -0.000 -0.000 -3.631) 3.631======================= Grid point 61 (36/56) =======================q-point: (-0.45 -0.55 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( -0.575 0.575 -0.000) 0.812 1.650 ( -1.833 1.833 -0.000) 2.593 1.661 ( -2.654 2.654 -0.000) 3.753 2.243 ( 2.020 -2.020 0.000) 2.856 2.341 ( -5.827 5.827 -0.000) 8.241 3.103 ( 2.074 -2.074 0.000) 2.934 4.227 ( 0.059 -0.059 0.000) 0.083 4.258 ( -2.685 2.685 -0.000) 3.797 5.336 ( 4.206 -4.206 0.000) 5.949======================= Grid point 148 (37/56) =======================q-point: ( 0.27 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( 0.000 8.877 13.675) 16.303 0.896 ( 0.000 13.422 12.259) 18.178 1.582 ( 0.000 7.473 26.753) 27.777 2.257 ( -0.000 0.715 -9.446) 9.473 2.436 ( -0.000 -4.525 0.000) 4.525 2.537 ( 0.000 3.253 0.130) 3.256 4.326 ( -0.000 0.285 -2.419) 2.436 4.330 ( 0.000 1.053 -1.266) 1.647 5.820 ( -0.000 -6.242 -6.222) 8.814======================= Grid point 149 (38/56) =======================q-point: ( 0.36 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( -1.711 9.078 11.349) 14.633 1.213 ( -3.167 11.096 12.395) 16.935 1.980 ( -2.728 7.595 21.032) 22.527 2.154 ( -1.227 1.399 -10.147) 10.316 2.375 ( -0.512 -6.133 -0.166) 6.156 2.570 ( 1.899 3.797 0.325) 4.258 4.299 ( 0.219 -0.151 -2.126) 2.142 4.343 ( 0.911 2.746 0.351) 2.915 5.630 ( 2.630 -8.702 -8.110) 12.182======================= Grid point 150 (39/56) =======================q-point: ( 0.45 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.327 ( -2.213 7.704 8.793) 11.898 1.490 ( -1.300 5.977 11.631) 13.141 2.031 ( -0.998 1.911 -10.933) 11.144 2.283 ( -0.534 -5.947 1.970) 6.287 2.368 ( -4.477 5.954 11.774) 13.933 2.590 ( 3.144 3.129 1.229) 4.603 4.268 ( 0.490 -0.699 -1.478) 1.707 4.379 ( 3.238 3.991 3.052) 5.977 5.376 ( 3.354 -9.657 -9.411) 13.896======================= Grid point 151 (40/56) =======================q-point: ( 0.55 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( -0.565 5.347 6.907) 8.753 1.617 ( 3.366 -1.069 5.653) 6.666 1.969 ( -4.070 2.639 -8.155) 9.489 2.209 ( 0.053 -4.376 -0.689) 4.431 2.579 ( 1.289 2.702 5.436) 6.206 2.608 ( 0.751 1.595 3.298) 3.740 4.242 ( 0.353 -0.446 -0.499) 0.756 4.427 ( 5.826 2.730 6.491) 9.140 5.153 ( -0.776 -5.290 -7.719) 9.389======================= Grid point 160 (41/56) =======================q-point: ( 0.36 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( 0.000 6.160 12.927) 14.319 1.197 ( 0.000 10.854 13.099) 17.012 1.996 ( -0.000 0.968 -12.308) 12.346 2.196 ( 0.000 1.772 24.588) 24.652 2.420 ( -0.000 -3.398 -1.426) 3.685 2.518 ( 0.000 4.417 -1.796) 4.768 4.271 ( -0.000 0.324 -2.052) 2.077 4.305 ( 0.000 3.354 -0.789) 3.446 5.650 ( -0.000 -7.341 -8.032) 10.881======================= Grid point 161 (42/56) =======================q-point: ( 0.45 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( -1.254 5.283 10.301) 11.645 1.498 ( -3.277 9.863 11.452) 15.465 1.865 ( -0.386 1.434 -12.336) 12.425 2.352 ( 1.120 -4.152 -1.732) 4.636 2.476 ( -1.000 1.610 17.564) 17.666 2.559 ( -0.228 4.617 0.045) 4.623 4.253 ( -0.323 -0.088 -1.580) 1.615 4.360 ( 0.195 6.038 1.020) 6.127 5.427 ( 2.872 -10.251 -8.884) 13.866======================= Grid point 162 (43/56) =======================q-point: ( 0.55 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.530 ( -3.571 3.250 8.005) 9.349 1.687 ( 2.102 1.432 -1.056) 2.754 1.804 ( -3.677 6.015 -1.271) 7.164 2.252 ( 3.115 -3.325 -3.167) 5.549 2.609 ( -1.327 3.293 0.696) 3.618 2.673 ( 1.002 -0.550 11.603) 11.659 4.239 ( -0.293 -0.355 -0.929) 1.037 4.473 ( 0.065 7.714 4.621) 8.992 5.156 ( 2.978 -10.346 -8.970) 14.013======================= Grid point 163 (44/56) =======================q-point: (-0.36 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.586 ( 3.213 -1.361 -5.971) 6.916 1.687 ( -3.260 0.909 6.850) 7.641 1.906 ( -1.355 -0.817 1.394) 2.109 2.160 ( 2.817 3.197 -3.243) 5.355 2.654 ( 0.048 -0.299 1.901) 1.925 2.709 ( 4.649 -3.543 4.120) 7.151 4.235 ( -0.661 -0.030 -0.178) 0.685 4.604 ( 3.383 0.088 7.821) 8.522 4.980 ( -4.591 0.913 -6.933) 8.365======================= Grid point 164 (45/56) =======================q-point: (-0.27 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.453 ( 5.550 -3.668 -2.852) 7.238 1.700 ( 9.497 -6.604 3.005) 11.952 1.912 ( -10.967 -2.692 -1.492) 11.390 2.203 ( 0.945 8.450 -0.256) 8.506 2.554 ( 12.221 -5.091 -0.935) 13.272 2.670 ( -0.509 -4.268 1.952) 4.720 4.249 ( -1.418 0.264 0.184) 1.454 4.539 ( 4.707 -8.535 2.801) 10.142 5.147 ( -10.276 12.657 -0.003) 16.303======================= Grid point 165 (46/56) =======================q-point: (-0.18 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( 8.970 -6.639 -0.000) 11.160 1.472 ( 11.446 -11.038 0.000) 15.902 2.025 ( -11.962 -1.468 0.000) 12.052 2.291 ( 18.188 -6.762 -0.000) 19.404 2.292 ( 0.335 7.603 -0.000) 7.610 2.633 ( -0.257 -4.708 0.000) 4.715 4.274 ( -1.964 0.190 0.000) 1.973 4.421 ( 2.433 -6.329 0.000) 6.780 5.419 ( -9.688 11.705 -0.000) 15.195======================= Grid point 172 (47/56) =======================q-point: ( 0.45 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( 0.000 2.724 10.215) 10.572 1.494 ( 0.000 9.383 11.597) 14.917 1.705 ( -0.000 1.100 -11.549) 11.601 2.369 ( -0.000 -1.310 -2.778) 3.072 2.442 ( 0.000 4.922 -3.818) 6.229 2.719 ( 0.000 -1.587 18.478) 18.546 4.235 ( -0.000 -0.079 -0.939) 0.942 4.294 ( 0.000 5.013 -0.171) 5.016 5.456 ( -0.000 -7.969 -7.969) 11.270======================= Grid point 173 (48/56) =======================q-point: ( 0.55 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.548 ( -3.577 0.772 6.562) 7.514 1.599 ( -0.091 1.414 -8.812) 8.926 1.742 ( -0.721 10.239 8.429) 13.282 2.288 ( 5.094 -1.221 -3.454) 6.274 2.507 ( -5.546 5.493 -1.814) 8.014 2.863 ( 1.489 -3.576 12.019) 12.628 4.227 ( -0.467 -0.306 -0.663) 0.867 4.386 ( -1.793 8.508 1.043) 8.758 5.234 ( 3.148 -11.055 -6.729) 13.319======================= Grid point 174 (49/56) =======================q-point: ( 0.64 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.532 ( 0.339 1.089 -4.773) 4.908 1.671 ( -7.911 -1.138 3.271) 8.636 1.937 ( 1.692 8.793 6.331) 10.967 2.145 ( 7.465 -1.139 -5.277) 9.213 2.622 ( -5.372 2.847 0.344) 6.090 2.876 ( 4.103 -5.461 4.814) 8.356 4.224 ( -0.688 -0.218 -0.298) 0.780 4.573 ( -5.481 11.783 3.047) 13.348 4.982 ( 4.487 -11.838 -4.762) 13.526======================= Grid point 175 (50/56) =======================q-point: (-0.27 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 2.055 -0.367 -0.000) 2.087 1.786 ( -11.121 -1.937 0.000) 11.288 1.932 ( 10.433 -5.877 -0.000) 11.975 2.101 ( 1.174 10.337 -0.000) 10.403 2.677 ( -0.174 -0.590 0.000) 0.615 2.764 ( 5.781 -6.754 0.000) 8.890 4.233 ( -1.137 0.053 0.000) 1.138 4.742 ( 5.503 -11.864 0.000) 13.078 4.856 ( -9.772 14.537 -0.000) 17.516======================= Grid point 184 (51/56) =======================q-point: ( 0.55 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( -0.000 1.143 -5.037) 5.165 1.589 ( -0.000 -0.497 4.349) 4.377 1.709 ( -0.000 8.994 5.582) 10.585 2.308 ( 0.000 1.141 -1.803) 2.134 2.351 ( -0.000 5.276 -2.905) 6.023 3.035 ( -0.000 -3.668 7.353) 8.217 4.223 ( 0.000 -0.365 -0.186) 0.410 4.294 ( -0.000 5.761 0.033) 5.761 5.308 ( 0.000 -8.268 -3.710) 9.063======================= Grid point 185 (52/56) =======================q-point: (-0.36 -0.55 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( -0.294 1.475 -0.000) 1.504 1.629 ( -4.870 -1.533 0.000) 5.105 1.861 ( 0.510 11.084 -0.000) 11.096 2.230 ( 8.579 -0.150 -0.000) 8.580 2.482 ( -8.737 5.556 0.000) 10.354 3.012 ( 2.158 -5.340 0.000) 5.760 4.220 ( -0.388 -0.401 0.000) 0.558 4.400 ( -3.052 9.478 -0.000) 9.957 5.148 ( 3.363 -11.322 0.000) 11.811======================= Grid point 297 (53/56) =======================q-point: ( 0.55 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.470 ( -0.000 2.010 5.944) 6.275 1.740 ( -0.000 1.820 -11.410) 11.554 1.742 ( 0.000 10.202 11.162) 15.121 2.293 ( 0.000 -5.613 -0.196) 5.616 2.587 ( -0.000 6.775 -2.662) 7.279 2.686 ( -0.000 -0.624 13.708) 13.722 4.234 ( 0.000 -0.052 -1.298) 1.299 4.474 ( -0.000 10.058 1.925) 10.240 5.196 ( 0.000 -13.466 -8.722) 16.044======================= Grid point 298 (54/56) =======================q-point: ( 0.64 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( -4.315 -0.449 2.750) 5.136 1.636 ( 1.037 1.667 -8.498) 8.722 1.961 ( 2.610 6.691 9.308) 11.757 2.211 ( 1.191 -5.356 -0.576) 5.517 2.625 ( -1.297 3.442 -2.754) 4.595 2.796 ( 2.071 -0.516 7.615) 7.908 4.222 ( -0.324 -0.065 -0.808) 0.873 4.639 ( 0.142 11.498 3.613) 12.054 4.933 ( -0.238 -12.951 -7.377) 14.907======================= Grid point 309 (55/56) =======================q-point: ( 0.64 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.533 ( -0.000 1.646 -4.749) 5.026 1.568 ( -0.000 -1.101 1.869) 2.169 1.960 ( -0.000 10.973 6.010) 12.511 2.287 ( -0.000 -3.777 -0.197) 3.782 2.504 ( 0.000 6.678 -3.049) 7.341 2.926 ( -0.000 -4.781 5.613) 7.373 4.215 ( 0.000 -0.290 -0.360) 0.462 4.506 ( -0.000 12.111 0.720) 12.133 5.039 ( 0.000 -13.922 -3.850) 14.445======================= Grid point 310 (56/56) =======================q-point: (-0.27 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.10e-04 1.10e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.525 ( 0.252 1.704 -0.000) 1.723 1.586 ( -4.635 -1.962 0.000) 5.034 2.121 ( 0.461 9.889 -0.000) 9.900 2.170 ( 8.103 -5.884 -0.000) 10.014 2.581 ( -5.146 1.622 0.000) 5.395 2.890 ( 3.082 -3.191 0.000) 4.436 4.213 ( -0.474 -0.138 0.000) 0.493 4.692 ( -3.714 14.539 -0.000) 15.006 4.832 ( 2.012 -14.584 0.000) 14.722=================== 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 3/11979 10.0 418.678 418.678 418.678 -0.000 0.000 0.000 3/11979 20.0 76.203 76.203 76.203 -0.000 0.000 0.000 3/11979 30.0 38.025 38.025 38.025 -0.000 0.000 0.000 3/11979 40.0 24.959 24.959 24.959 -0.000 0.000 0.000 3/11979 50.0 18.362 18.362 18.362 -0.000 0.000 0.000 3/11979 60.0 14.465 14.465 14.465 -0.000 0.000 0.000 3/11979 70.0 11.928 11.928 11.928 -0.000 0.000 0.000 3/11979 80.0 10.157 10.157 10.157 -0.000 0.000 0.000 3/11979 90.0 8.854 8.854 8.854 -0.000 0.000 0.000 3/11979 100.0 7.855 7.855 7.855 -0.000 0.000 0.000 3/11979 110.0 7.064 7.064 7.064 -0.000 0.000 0.000 3/11979 120.0 6.422 6.422 6.422 -0.000 0.000 0.000 3/11979 130.0 5.891 5.891 5.891 -0.000 0.000 0.000 3/11979 140.0 5.443 5.443 5.443 -0.000 0.000 0.000 3/11979 150.0 5.059 5.059 5.059 -0.000 0.000 0.000 3/11979 160.0 4.728 4.728 4.728 -0.000 0.000 0.000 3/11979 170.0 4.438 4.438 4.438 -0.000 0.000 0.000 3/11979 180.0 4.182 4.182 4.182 -0.000 0.000 0.000 3/11979 190.0 3.955 3.955 3.955 -0.000 0.000 0.000 3/11979 200.0 3.752 3.752 3.752 -0.000 0.000 0.000 3/11979 210.0 3.569 3.569 3.569 -0.000 0.000 0.000 3/11979 220.0 3.403 3.403 3.403 -0.000 0.000 0.000 3/11979 230.0 3.252 3.252 3.252 -0.000 0.000 0.000 3/11979 240.0 3.114 3.114 3.114 -0.000 0.000 0.000 3/11979 250.0 2.987 2.987 2.987 -0.000 0.000 0.000 3/11979 260.0 2.871 2.871 2.871 -0.000 0.000 0.000 3/11979 270.0 2.763 2.763 2.763 -0.000 0.000 0.000 3/11979 280.0 2.663 2.663 2.663 -0.000 0.000 0.000 3/11979 290.0 2.571 2.571 2.571 -0.000 0.000 0.000 3/11979 300.0 2.484 2.484 2.484 -0.000 0.000 0.000 3/11979 310.0 2.403 2.403 2.403 -0.000 0.000 0.000 3/11979 320.0 2.328 2.328 2.328 -0.000 0.000 0.000 3/11979 330.0 2.257 2.257 2.257 -0.000 0.000 0.000 3/11979 340.0 2.190 2.190 2.190 -0.000 0.000 0.000 3/11979 350.0 2.127 2.127 2.127 -0.000 0.000 0.000 3/11979 360.0 2.067 2.067 2.067 -0.000 0.000 0.000 3/11979 370.0 2.011 2.011 2.011 -0.000 0.000 0.000 3/11979 380.0 1.958 1.958 1.958 -0.000 0.000 0.000 3/11979 390.0 1.908 1.908 1.908 -0.000 0.000 0.000 3/11979 400.0 1.860 1.860 1.860 -0.000 0.000 0.000 3/11979 410.0 1.814 1.814 1.814 -0.000 0.000 0.000 3/11979 420.0 1.771 1.771 1.771 -0.000 0.000 0.000 3/11979 430.0 1.730 1.730 1.730 -0.000 0.000 0.000 3/11979 440.0 1.690 1.690 1.690 -0.000 0.000 0.000 3/11979 450.0 1.653 1.653 1.653 -0.000 0.000 0.000 3/11979 460.0 1.617 1.617 1.617 -0.000 0.000 0.000 3/11979 470.0 1.582 1.582 1.582 -0.000 0.000 0.000 3/11979 480.0 1.549 1.549 1.549 -0.000 0.000 0.000 3/11979 490.0 1.518 1.518 1.518 -0.000 0.000 0.000 3/11979 500.0 1.487 1.487 1.487 -0.000 0.000 0.000 3/11979 510.0 1.458 1.458 1.458 -0.000 0.000 0.000 3/11979 520.0 1.430 1.430 1.430 -0.000 0.000 0.000 3/11979 530.0 1.403 1.403 1.403 -0.000 0.000 0.000 3/11979 540.0 1.377 1.377 1.377 -0.000 0.000 0.000 3/11979 550.0 1.352 1.352 1.352 -0.000 0.000 0.000 3/11979 560.0 1.328 1.328 1.328 -0.000 0.000 0.000 3/11979 570.0 1.305 1.305 1.305 -0.000 0.000 0.000 3/11979 580.0 1.282 1.282 1.282 -0.000 0.000 0.000 3/11979 590.0 1.260 1.260 1.260 -0.000 0.000 0.000 3/11979 600.0 1.239 1.239 1.239 -0.000 0.000 0.000 3/11979 610.0 1.219 1.219 1.219 -0.000 0.000 0.000 3/11979 620.0 1.199 1.199 1.199 -0.000 0.000 0.000 3/11979 630.0 1.180 1.180 1.180 -0.000 0.000 0.000 3/11979 640.0 1.162 1.162 1.162 -0.000 0.000 0.000 3/11979 650.0 1.144 1.144 1.144 -0.000 0.000 0.000 3/11979 660.0 1.127 1.127 1.127 -0.000 0.000 0.000 3/11979 670.0 1.110 1.110 1.110 -0.000 0.000 0.000 3/11979 680.0 1.094 1.094 1.094 -0.000 0.000 0.000 3/11979 690.0 1.078 1.078 1.078 -0.000 0.000 0.000 3/11979 700.0 1.062 1.062 1.062 -0.000 0.000 0.000 3/11979 710.0 1.047 1.047 1.047 -0.000 0.000 0.000 3/11979 720.0 1.033 1.033 1.033 -0.000 0.000 0.000 3/11979 730.0 1.019 1.019 1.019 -0.000 0.000 0.000 3/11979 740.0 1.005 1.005 1.005 -0.000 0.000 0.000 3/11979 750.0 0.992 0.992 0.992 -0.000 0.000 0.000 3/11979 760.0 0.979 0.979 0.979 -0.000 0.000 0.000 3/11979 770.0 0.966 0.966 0.966 -0.000 0.000 0.000 3/11979 780.0 0.954 0.954 0.954 -0.000 0.000 0.000 3/11979 790.0 0.941 0.941 0.941 -0.000 0.000 0.000 3/11979 800.0 0.930 0.930 0.930 -0.000 0.000 0.000 3/11979 810.0 0.918 0.918 0.918 -0.000 0.000 0.000 3/11979 820.0 0.907 0.907 0.907 -0.000 0.000 0.000 3/11979 830.0 0.896 0.896 0.896 -0.000 0.000 0.000 3/11979 840.0 0.885 0.885 0.885 -0.000 0.000 0.000 3/11979 850.0 0.875 0.875 0.875 -0.000 0.000 0.000 3/11979 860.0 0.865 0.865 0.865 -0.000 0.000 0.000 3/11979 870.0 0.855 0.855 0.855 -0.000 0.000 0.000 3/11979 880.0 0.845 0.845 0.845 -0.000 0.000 0.000 3/11979 890.0 0.836 0.836 0.836 -0.000 0.000 0.000 3/11979 900.0 0.827 0.827 0.827 -0.000 0.000 0.000 3/11979 910.0 0.817 0.817 0.817 -0.000 0.000 0.000 3/11979 920.0 0.809 0.809 0.809 -0.000 0.000 0.000 3/11979 930.0 0.800 0.800 0.800 -0.000 0.000 0.000 3/11979 940.0 0.791 0.791 0.791 -0.000 0.000 0.000 3/11979 950.0 0.783 0.783 0.783 -0.000 0.000 0.000 3/11979 960.0 0.775 0.775 0.775 -0.000 0.000 0.000 3/11979 970.0 0.767 0.767 0.767 -0.000 0.000 0.000 3/11979 980.0 0.759 0.759 0.759 -0.000 0.000 0.000 3/11979 990.0 0.751 0.751 0.751 -0.000 0.000 0.000 3/11979 1000.0 0.744 0.744 0.744 -0.000 0.000 0.000 3/11979Thermal conductivity related properties were written into "kappa-m111111.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:40:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|