# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/9c185694-95f9-4208-b25b-2a447c8ed74c/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 NaCaAs / F-43m (216) / materials id 961685](https://mdr.nims.go.jp/datasets/c5e13710-9f41-4d82-a6b0-1043ab287a89) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:29:19]-------------------------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 3.433222390000000 3.433222390000000 b 3.433222390000000 0.000000000000000 3.433222390000000 c 3.433222390000000 3.433222390000000 0.000000000000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.866444779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.866444779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.866444779999999Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 2 7 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 *9 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 3 10 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 3 11 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 3 12 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 13.732889559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.732889559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.732889559999998Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 1 *33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 35 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 36 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 37 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 38 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 39 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 2 40 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 41 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 2 42 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 2 43 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 2 44 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 2 45 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 2 46 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 2 47 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 2 48 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 2 49 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 2 50 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 2 51 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 2 52 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 2 53 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 2 54 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 2 55 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 2 56 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 2 57 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 2 58 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 2 59 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 2 60 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 2 61 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 2 62 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 63 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 64 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 2 *65 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 3 66 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 3 67 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 3 68 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 3 69 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 3 70 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 3 71 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 3 72 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 3 73 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 3 74 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 3 75 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 3 76 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 3 77 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 3 78 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 3 79 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 3 80 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 3 81 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 3 82 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 3 83 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 3 84 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 3 85 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 3 86 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 3 87 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 3 88 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 3 89 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 3 90 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 3 91 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 3 92 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 3 93 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 3 94 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 3 95 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 3 96 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.5457783 0.0000000 0.0000000 0.0000000 6.5457783 0.0000000 0.0000000 0.0000000 6.5457783-------------------------- Born effective charges -------------------------- 1 Na 0.8902173 0.0000000 0.0000000 0.0000000 0.8902173 0.0000000 0.0000000 0.0000000 0.8902173 2 Ca 1.7273610 0.0000000 0.0000000 0.0000000 1.7273610 0.0000000 0.0000000 0.0000000 1.7273610 3 As -2.6175783 0.0000000 0.0000000 0.0000000 -2.6175783 0.0000000 0.0000000 0.0000000 -2.6175783----------------------------------------------------------------------------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: 0.023Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-09 04:29:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:29:22]-------------------------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 3.433222390000000 3.433222390000000 b 3.433222390000000 0.000000000000000 3.433222390000000 c 3.433222390000000 3.433222390000000 0.000000000000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 13.732889559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.732889559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.732889559999998Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 33 42 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 33 43 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 33 44 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 33 45 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 33 46 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 33 47 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 33 48 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 33 49 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 33 50 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 33 51 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 33 52 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 33 53 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 33 54 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 33 55 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 33 56 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 33 57 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 33 58 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 33 59 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 33 60 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 33 61 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 33 62 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 33 63 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 33 64 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 33 65 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 65 66 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 65 67 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 65 68 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 65 69 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 65 70 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 65 71 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 65 72 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 65 73 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 65 74 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 65 75 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 65 76 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 65 77 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 65 78 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 65 79 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 65 80 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 65 81 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 65 82 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 65 83 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 65 84 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 65 85 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 65 86 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 65 87 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 65 88 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 65 89 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 65 90 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 65 91 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 65 92 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 65 93 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 65 94 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 65 95 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 65 96 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.5457783 0.0000000 0.0000000 0.0000000 6.5457783 0.0000000 0.0000000 0.0000000 6.5457783-------------------------- Born effective charges -------------------------- 1 Na 0.8902173 0.0000000 0.0000000 0.0000000 0.8902173 0.0000000 0.0000000 0.0000000 0.8902173 2 Ca 1.7273610 0.0000000 0.0000000 0.0000000 1.7273610 0.0000000 0.0000000 0.0000000 1.7273610 3 As -2.6175783 0.0000000 0.0000000 0.0000000 -2.6175783 0.0000000 0.0000000 0.0000000 -2.6175783----------------------------------------------------------------------------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: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 04:29:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:29:25]-------------------------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 3.433222390000000 3.433222390000000 b 3.433222390000000 0.000000000000000 3.433222390000000 c 3.433222390000000 3.433222390000000 0.000000000000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 13.732889559999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.732889559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.732889559999998Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 33 42 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 33 43 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 33 44 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 33 45 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 33 46 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 33 47 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 33 48 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 33 49 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 33 50 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 33 51 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 33 52 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 33 53 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 33 54 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 33 55 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 33 56 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 33 57 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 33 58 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 33 59 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 33 60 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 33 61 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 33 62 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 33 63 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 33 64 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 33 65 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 65 66 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 65 67 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 65 68 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 65 69 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 65 70 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 65 71 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 65 72 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 65 73 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 65 74 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 65 75 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 65 76 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 65 77 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 65 78 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 65 79 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 65 80 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 65 81 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 65 82 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 65 83 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 65 84 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 65 85 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 65 86 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 65 87 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 65 88 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 65 89 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 65 90 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 65 91 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 65 92 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 65 93 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 65 94 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 65 95 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 65 96 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.5457783 0.0000000 0.0000000 0.0000000 6.5457783 0.0000000 0.0000000 0.0000000 6.5457783-------------------------- Born effective charges -------------------------- 1 Na 0.8902173 0.0000000 0.0000000 0.0000000 0.8902173 0.0000000 0.0000000 0.0000000 0.8902173 2 Ca 1.7273610 0.0000000 0.0000000 0.0000000 1.7273610 0.0000000 0.0000000 0.0000000 1.7273610 3 As -2.6175783 0.0000000 0.0000000 0.0000000 -2.6175783 0.0000000 0.0000000 0.0000000 -2.6175783----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.96, Number of G-points: 307, Lambda: 0.26Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 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 5.324 ( 0.000 0.000 -0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 -0.000 -0.000) 0.000 5.826 ( -0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 -0.000) 0.000 5.826 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( -16.555 16.555 16.555) 28.675 0.568 ( -16.555 16.555 16.555) 28.675 0.906 ( -26.758 26.758 26.758) 46.346 5.322 ( 0.172 -0.172 -0.172) 0.299 5.322 ( 0.172 -0.172 -0.172) 0.299 5.761 ( 1.674 -1.674 -1.674) 2.899 5.811 ( 0.845 -0.845 -0.845) 1.464 5.811 ( 0.845 -0.845 -0.845) 1.464 6.717 ( 1.658 -1.658 -1.658) 2.871======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( -15.074 15.074 15.074) 26.109 1.102 ( -15.074 15.074 15.074) 26.109 1.792 ( -25.890 25.890 25.890) 44.843 5.307 ( 0.820 -0.820 -0.820) 1.420 5.307 ( 0.820 -0.820 -0.820) 1.420 5.672 ( 3.688 -3.688 -3.688) 6.388 5.773 ( 1.308 -1.308 -1.308) 2.266 5.773 ( 1.308 -1.308 -1.308) 2.266 6.639 ( 2.876 -2.876 -2.876) 4.981======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( -12.874 12.874 12.874) 22.299 1.574 ( -12.874 12.874 12.874) 22.299 2.639 ( -24.346 24.346 24.346) 42.169 5.264 ( 1.687 -1.687 -1.687) 2.922 5.264 ( 1.687 -1.687 -1.687) 2.922 5.511 ( 5.827 -5.827 -5.827) 10.092 5.727 ( 1.442 -1.442 -1.442) 2.498 5.727 ( 1.442 -1.442 -1.442) 2.498 6.529 ( 3.643 -3.643 -3.643) 6.310======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.961 ( -10.054 10.054 10.054) 17.414 1.961 ( -10.054 10.054 10.054) 17.414 3.415 ( -21.511 21.511 21.511) 37.258 5.200 ( 2.025 -2.025 -2.025) 3.507 5.200 ( 2.025 -2.025 -2.025) 3.507 5.296 ( 6.608 -6.608 -6.608) 11.446 5.677 ( 1.508 -1.508 -1.508) 2.612 5.677 ( 1.508 -1.508 -1.508) 2.612 6.391 ( 4.648 -4.648 -4.648) 8.050======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.241 ( -6.522 6.522 6.522) 11.296 2.241 ( -6.522 6.522 6.522) 11.296 4.050 ( -15.516 15.516 15.516) 26.875 5.106 ( 3.915 -3.915 -3.915) 6.780 5.138 ( 1.542 -1.542 -1.542) 2.671 5.138 ( 1.542 -1.542 -1.542) 2.671 5.628 ( 1.329 -1.329 -1.329) 2.301 5.628 ( 1.329 -1.329 -1.329) 2.301 6.214 ( 5.792 -5.792 -5.792) 10.032======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( -2.279 2.279 2.279) 3.947 2.391 ( -2.279 2.279 2.279) 3.947 4.394 ( -4.596 4.596 4.596) 7.960 5.067 ( -0.982 0.982 0.982) 1.700 5.102 ( 0.553 -0.553 -0.553) 0.957 5.102 ( 0.553 -0.553 -0.553) 0.957 5.594 ( 0.562 -0.562 -0.562) 0.973 5.594 ( 0.562 -0.562 -0.562) 0.973 6.036 ( 3.734 -3.734 -3.734) 6.467======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.603 ( -0.000 0.000 26.619) 26.619 0.603 ( -0.000 0.000 26.619) 26.619 1.103 ( -0.000 0.000 48.168) 48.168 5.257 ( 0.000 -0.000 -5.669) 5.669 5.257 ( 0.000 -0.000 -5.669) 5.669 5.687 ( 0.000 -0.000 -9.050) 9.050 5.865 ( -0.000 0.000 3.166) 3.166 5.865 ( -0.000 0.000 3.166) 3.166 6.763 ( -0.000 0.000 1.620) 1.620======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -9.032 9.032 22.563) 25.928 1.050 ( -11.214 11.214 22.877) 27.837 1.752 ( -11.030 11.030 41.865) 44.677 5.193 ( -1.010 1.010 -7.916) 8.044 5.243 ( -4.157 4.157 -8.404) 10.256 5.580 ( -1.752 1.752 -13.203) 13.434 5.847 ( 4.935 -4.935 4.640) 8.381 5.884 ( 1.873 -1.873 4.120) 4.898 6.728 ( 4.445 -4.445 2.383) 6.723======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( -10.387 10.387 18.443) 23.578 1.541 ( -10.150 10.150 20.837) 25.303 2.489 ( -16.508 16.508 33.500) 40.833 5.123 ( -1.565 1.565 -9.858) 10.103 5.205 ( -2.164 2.164 -12.233) 12.610 5.486 ( -4.314 4.314 -15.199) 16.378 5.759 ( 8.209 -8.209 6.329) 13.223 5.875 ( 3.325 -3.325 4.840) 6.748 6.637 ( 5.971 -5.971 2.634) 8.845======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.870 ( -9.057 9.057 15.268) 19.929 1.957 ( -7.023 7.023 18.733) 21.203 3.219 ( -18.483 18.483 25.812) 36.735 5.045 ( -2.119 2.119 -11.051) 11.450 5.072 ( -0.902 0.902 -16.399) 16.449 5.413 ( -4.056 4.056 -16.317) 17.296 5.645 ( 8.806 -8.806 9.048) 15.393 5.844 ( 4.469 -4.469 5.131) 8.141 6.522 ( 7.041 -7.041 2.794) 10.342======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.197 ( -6.080 6.080 12.314) 15.019 2.269 ( -3.468 3.468 15.588) 16.341 3.867 ( -16.678 16.678 17.682) 29.479 4.906 ( -1.807 1.807 -17.385) 17.572 4.979 ( -3.246 3.246 -11.060) 11.975 5.295 ( -1.391 1.391 -14.068) 14.205 5.586 ( 5.511 -5.511 8.379) 11.443 5.791 ( 5.251 -5.251 4.990) 8.947 6.381 ( 8.541 -8.541 3.210) 12.498======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.406 ( -1.800 1.800 8.843) 9.202 2.455 ( 0.514 -0.514 11.400) 11.423 4.305 ( -8.825 8.825 6.598) 14.118 4.792 ( -5.246 5.246 -16.452) 18.047 4.953 ( -4.971 4.971 -9.599) 11.898 5.211 ( -3.263 3.263 -8.121) 9.340 5.562 ( 4.033 -4.033 5.347) 7.818 5.725 ( 5.348 -5.348 4.563) 8.833 6.231 ( 8.750 -8.750 6.514) 13.985======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.469 ( 3.058 -3.058 4.706) 6.391 2.495 ( 4.864 -4.864 6.351) 9.362 4.406 ( 0.473 -0.473 -3.454) 3.519 4.745 ( -7.175 7.175 -17.753) 20.449 4.990 ( -6.479 6.479 -6.770) 11.392 5.252 ( -2.058 2.058 0.444) 2.945 5.526 ( 0.468 -0.468 -0.019) 0.663 5.660 ( 4.478 -4.478 3.847) 7.410 6.186 ( 4.690 -4.690 13.372) 14.927======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.378 ( 7.593 -7.593 0.648) 10.758 2.380 ( 9.002 -9.002 1.091) 12.777 4.188 ( 10.821 -10.821 -13.497) 20.405 4.756 ( -9.663 9.663 -13.062) 18.904 5.086 ( -6.852 6.852 -3.134) 10.185 5.272 ( 1.427 -1.427 5.464) 5.825 5.584 ( -5.087 5.087 -1.050) 7.271 5.614 ( 2.820 -2.820 2.516) 4.715 6.293 ( 0.859 -0.859 14.551) 14.602======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.125 ( 12.402 -12.402 -3.338) 17.854 2.152 ( 11.461 -11.461 -2.460) 16.394 3.662 ( 19.384 -19.384 -17.319) 32.426 4.858 ( -10.495 10.495 -10.423) 18.136 5.218 ( -5.819 5.819 0.835) 8.272 5.358 ( -2.129 2.129 8.097) 8.638 5.588 ( 0.849 -0.849 0.112) 1.206 5.687 ( -4.083 4.083 0.508) 5.796 6.435 ( -0.254 0.254 11.083) 11.089======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.760 ( 15.119 -15.119 -6.262) 22.280 1.818 ( 14.799 -14.799 -4.169) 21.341 2.975 ( 24.753 -24.753 -15.837) 38.422 4.975 ( -9.493 9.493 -8.951) 16.135 5.352 ( -2.739 2.739 4.982) 6.311 5.517 ( -3.682 3.682 6.995) 8.720 5.579 ( -1.938 1.938 -3.546) 4.482 5.774 ( -2.334 2.334 2.040) 3.880 6.548 ( -0.811 0.811 7.233) 7.324======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( 17.427 -17.427 -6.689) 25.537 1.405 ( 17.777 -17.777 -3.964) 25.451 2.222 ( 28.695 -28.695 -10.632) 41.951 5.082 ( -7.700 7.700 -6.215) 12.538 5.418 ( 2.156 -2.156 4.814) 5.698 5.620 ( -5.673 5.673 -3.813) 8.884 5.655 ( -3.117 3.117 3.589) 5.684 5.834 ( -0.744 0.744 2.278) 2.510 6.637 ( -1.592 1.592 3.927) 4.527======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.859 ( 19.001 -19.001 -0.000) 26.871 0.950 ( 20.122 -20.122 -0.000) 28.456 1.476 ( 31.676 -31.676 -0.000) 44.796 5.191 ( -5.565 5.565 0.000) 7.871 5.386 ( 2.504 -2.504 -0.000) 3.541 5.721 ( -4.610 4.610 0.000) 6.519 5.733 ( -2.041 2.041 0.000) 2.886 5.853 ( 0.303 -0.303 -0.000) 0.429 6.700 ( -1.776 1.776 0.000) 2.511======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.188 ( -0.000 0.000 25.492) 25.492 1.188 ( -0.000 0.000 25.492) 25.492 2.134 ( -0.000 0.000 43.377) 43.377 5.085 ( 0.000 -0.000 -9.509) 9.509 5.085 ( 0.000 -0.000 -9.509) 9.509 5.387 ( 0.000 -0.000 -17.484) 17.484 5.951 ( -0.000 0.000 4.293) 4.293 5.951 ( -0.000 0.000 4.293) 4.293 6.821 ( -0.000 0.000 3.564) 3.564======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.526 ( -4.878 4.878 23.302) 24.302 1.572 ( -8.196 8.196 23.347) 26.065 2.658 ( -5.432 5.432 37.866) 38.637 4.978 ( -0.794 0.794 -11.144) 11.200 5.001 ( -2.304 2.304 -12.882) 13.287 5.200 ( -2.759 2.759 -20.084) 20.460 5.960 ( 3.632 -3.632 5.113) 7.247 5.982 ( 1.582 -1.582 4.493) 5.019 6.810 ( 4.663 -4.663 4.775) 8.142======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.899 ( -6.181 6.181 20.323) 22.123 2.017 ( -8.254 8.254 21.393) 24.370 3.209 ( -9.767 9.767 29.482) 32.557 4.854 ( -0.689 0.689 -18.570) 18.596 4.871 ( -1.537 1.537 -12.500) 12.688 5.082 ( -5.800 5.800 -19.535) 21.187 5.915 ( 6.069 -6.069 6.814) 10.959 5.982 ( 2.974 -2.974 4.527) 6.179 6.735 ( 7.041 -7.041 5.665) 11.457======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.241 ( -5.025 5.025 17.478) 18.868 2.392 ( -4.261 4.261 19.703) 20.604 3.739 ( -12.459 12.459 19.556) 26.322 4.655 ( -1.583 1.583 -20.208) 20.332 4.774 ( -2.758 2.758 -13.070) 13.640 4.992 ( -5.567 5.567 -19.181) 20.733 5.852 ( 6.882 -6.882 8.228) 12.745 5.951 ( 4.195 -4.195 4.290) 7.321 6.627 ( 8.383 -8.383 6.096) 13.331======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.498 ( -1.744 1.744 14.213) 14.426 2.638 ( 0.793 -0.793 16.761) 16.799 4.160 ( -10.467 10.467 6.824) 16.299 4.493 ( -3.570 3.570 -18.490) 19.167 4.714 ( -4.921 4.921 -12.305) 14.137 4.933 ( -7.075 7.075 -14.114) 17.300 5.786 ( 6.958 -6.958 6.904) 12.020 5.892 ( 5.040 -5.040 3.901) 8.126 6.509 ( 8.542 -8.542 7.855) 14.409======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.622 ( 3.001 -3.001 9.907) 10.778 2.725 ( 5.832 -5.832 11.787) 14.386 4.327 ( -5.035 5.035 -6.284) 9.497 4.397 ( -4.518 4.518 -15.430) 16.701 4.729 ( -7.663 7.663 -9.914) 14.688 5.031 ( -10.386 10.386 -4.945) 15.498 5.680 ( 7.494 -7.494 3.195) 11.069 5.817 ( 5.234 -5.234 3.529) 8.200 6.451 ( 5.933 -5.933 11.525) 14.256======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.585 ( 7.684 -7.684 5.153) 12.027 2.642 ( 10.189 -10.189 5.807) 15.536 4.216 ( 4.243 -4.243 -12.680) 14.028 4.418 ( -8.589 8.589 -9.327) 15.315 4.834 ( -9.678 9.678 -6.535) 15.166 5.209 ( -7.935 7.935 -2.448) 11.486 5.568 ( 3.647 -3.647 2.359) 5.671 5.742 ( 4.765 -4.765 3.096) 7.416 6.494 ( 2.777 -2.777 12.284) 12.897======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( 11.342 -11.342 1.368) 16.098 2.411 ( 13.503 -13.503 1.153) 19.131 3.873 ( 13.729 -13.729 -11.966) 22.807 4.536 ( -9.617 9.617 -6.662) 15.145 5.005 ( -10.255 10.255 -3.266) 14.866 5.333 ( -5.022 5.022 0.506) 7.120 5.596 ( -3.193 3.193 1.742) 4.840 5.674 ( 4.037 -4.037 2.253) 6.138 6.572 ( 1.493 -1.493 9.192) 9.431======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.077 ( 16.024 -16.024 -1.069) 22.687 2.121 ( 14.144 -14.144 -0.543) 20.010 3.363 ( 21.191 -21.191 -7.623) 30.923 4.690 ( -9.372 9.372 -4.053) 13.860 5.209 ( -9.720 9.720 -0.685) 13.764 5.464 ( -5.297 5.297 1.688) 7.679 5.607 ( 3.538 -3.538 0.815) 5.070 5.705 ( -4.538 4.538 0.983) 6.492 6.622 ( 0.937 -0.937 4.645) 4.830======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.687 ( 17.719 -17.719 -0.000) 25.059 1.772 ( 16.402 -16.402 -0.000) 23.195 2.785 ( 26.068 -26.068 -0.000) 36.866 4.866 ( -8.527 8.527 0.000) 12.059 5.413 ( -8.165 8.165 0.000) 11.547 5.533 ( 3.063 -3.063 -0.000) 4.332 5.588 ( -4.558 4.558 0.000) 6.447 5.801 ( -3.151 3.151 0.000) 4.456 6.639 ( -0.267 0.267 0.000) 0.378======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.743 ( -0.000 0.000 24.022) 24.022 1.743 ( -0.000 0.000 24.022) 24.022 3.021 ( -0.000 0.000 35.178) 35.178 4.837 ( 0.000 -0.000 -12.508) 12.508 4.837 ( 0.000 -0.000 -12.508) 12.508 4.923 ( 0.000 -0.000 -23.362) 23.362 6.049 ( -0.000 0.000 4.284) 4.284 6.049 ( -0.000 0.000 4.284) 4.284 6.921 ( -0.000 0.000 5.315) 5.315======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.041 ( -2.870 2.870 22.533) 22.896 2.086 ( -6.478 6.478 22.464) 24.260 3.411 ( -2.545 2.545 28.589) 28.814 4.633 ( 0.663 -0.663 -21.390) 21.411 4.698 ( -0.771 0.771 -13.788) 13.831 4.753 ( -4.322 4.322 -17.400) 18.443 6.069 ( 2.383 -2.383 4.511) 5.631 6.079 ( 1.459 -1.459 4.036) 4.533 6.934 ( 4.309 -4.309 6.139) 8.650======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.358 ( -3.577 3.577 20.363) 20.982 2.490 ( -7.019 7.019 20.612) 22.878 3.762 ( -4.962 4.962 18.204) 19.510 4.395 ( -0.933 0.933 -20.453) 20.495 4.567 ( -1.860 1.860 -14.514) 14.750 4.664 ( -5.076 5.076 -17.200) 18.638 6.049 ( 4.124 -4.124 4.861) 7.593 6.074 ( 2.851 -2.851 3.574) 5.387 6.876 ( 7.062 -7.062 6.683) 12.017======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.637 ( -1.912 1.912 17.505) 17.713 2.824 ( -2.491 2.491 18.403) 18.737 3.990 ( -6.556 6.556 -4.083) 10.131 4.256 ( -2.509 2.509 -9.174) 9.836 4.468 ( -3.852 3.852 -13.996) 15.019 4.625 ( -7.148 7.148 -11.440) 15.267 5.990 ( 5.652 -5.652 3.807) 8.853 6.032 ( 4.034 -4.034 2.946) 6.421 6.781 ( 7.999 -7.999 7.300) 13.463======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.811 ( 2.137 -2.137 13.013) 13.359 2.986 ( 4.230 -4.230 13.233) 14.522 4.013 ( -7.719 7.719 -14.262) 17.961 4.241 ( -2.593 2.593 -7.420) 8.277 4.443 ( -7.013 7.013 -11.353) 15.075 4.759 ( -10.055 10.055 -1.351) 14.283 5.873 ( 7.265 -7.265 1.344) 10.362 5.963 ( 4.735 -4.735 2.350) 7.096 6.702 ( 6.530 -6.530 8.320) 12.430======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.821 ( 6.932 -6.932 7.132) 12.124 2.934 ( 9.408 -9.408 5.977) 14.586 4.059 ( -6.394 6.394 -7.969) 12.052 4.207 ( -2.879 2.879 -7.906) 8.893 4.534 ( -10.035 10.035 -6.880) 15.772 4.979 ( -9.743 9.743 -0.710) 13.797 5.714 ( 7.049 -7.049 0.425) 9.977 5.878 ( 4.820 -4.820 1.829) 7.057 6.679 ( 3.756 -3.756 7.764) 9.407======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.674 ( 10.486 -10.486 2.301) 15.008 2.725 ( 12.573 -12.573 1.570) 17.850 3.999 ( 5.803 -5.803 -4.950) 9.584 4.275 ( -8.636 8.636 -3.670) 12.752 4.724 ( -11.362 11.362 -2.727) 16.297 5.169 ( -8.185 8.185 -0.941) 11.613 5.608 ( 2.491 -2.491 0.990) 3.659 5.790 ( 4.494 -4.494 1.124) 6.454 6.689 ( 1.997 -1.997 4.603) 5.401======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.423 ( 12.721 -12.721 -0.000) 17.991 2.423 ( 14.843 -14.843 -0.000) 20.991 3.731 ( 14.855 -14.855 -0.000) 21.009 4.460 ( -9.297 9.297 0.000) 13.148 4.965 ( -11.179 11.179 0.000) 15.810 5.332 ( -6.846 6.846 0.000) 9.682 5.622 ( -2.754 2.754 0.000) 3.894 5.700 ( 4.118 -4.118 -0.000) 5.824 6.678 ( 1.501 -1.501 -0.000) 2.123======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.264 ( -0.000 0.000 22.490) 22.490 2.264 ( -0.000 0.000 22.490) 22.490 3.678 ( -0.000 0.000 22.040) 22.040 4.387 ( 0.000 -0.000 -22.364) 22.364 4.528 ( 0.000 -0.000 -15.002) 15.002 4.528 ( 0.000 -0.000 -15.002) 15.002 6.138 ( -0.000 0.000 3.605) 3.605 6.138 ( -0.000 0.000 3.605) 3.605 7.053 ( -0.000 0.000 6.253) 6.253======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.532 ( -1.768 1.768 21.227) 21.374 2.575 ( -5.307 5.307 21.083) 22.379 3.845 ( -0.769 0.769 2.235) 2.485 4.201 ( -0.236 0.236 -7.638) 7.646 4.365 ( -1.003 1.003 -15.772) 15.836 4.389 ( -3.055 3.055 -15.516) 16.106 6.156 ( 1.762 -1.762 3.156) 4.021 6.159 ( 1.483 -1.483 3.019) 3.676 7.076 ( 4.036 -4.036 6.243) 8.459======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.801 ( -1.687 1.687 18.867) 19.017 2.934 ( -5.713 5.713 18.835) 20.495 3.771 ( -2.405 2.405 -15.557) 15.925 4.163 ( -0.327 0.327 -7.268) 7.283 4.229 ( -2.744 2.744 -15.328) 15.811 4.389 ( -6.158 6.158 -0.644) 8.732 6.126 ( 3.717 -3.717 2.066) 5.648 6.139 ( 2.903 -2.903 2.245) 4.680 7.022 ( 6.604 -6.604 5.910) 11.052======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.000 ( 1.105 -1.105 13.986) 14.073 3.188 ( 0.645 -0.645 12.649) 12.682 3.710 ( -6.715 6.715 -10.227) 13.956 4.077 ( -2.588 2.588 -11.711) 12.270 4.166 ( -5.915 5.915 -12.057) 14.674 4.572 ( -7.465 7.465 3.478) 11.115 6.031 ( 5.948 -5.948 0.428) 8.423 6.082 ( 3.994 -3.994 1.458) 5.834 6.929 ( 6.897 -6.897 5.201) 11.054======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.039 ( 5.522 -5.522 6.116) 9.919 3.173 ( 7.001 -7.001 3.068) 10.365 3.845 ( -8.386 8.386 0.591) 11.874 4.036 ( -4.077 4.077 -9.037) 10.720 4.242 ( -9.548 9.548 -5.466) 14.567 4.778 ( -8.371 8.371 1.147) 11.893 5.878 ( 7.406 -7.406 -0.257) 10.477 5.997 ( 4.548 -4.548 0.769) 6.478 6.841 ( 5.186 -5.186 3.427) 8.095======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.907 ( 8.706 -8.706 -0.000) 12.312 2.992 ( 10.246 -10.246 -0.000) 14.490 4.021 ( -2.601 2.601 0.000) 3.679 4.066 ( -6.685 6.685 0.000) 9.455 4.451 ( -11.261 11.261 0.000) 15.926 4.973 ( -8.664 8.664 0.000) 12.253 5.716 ( 6.421 -6.421 -0.000) 9.080 5.898 ( 4.632 -4.632 -0.000) 6.550 6.769 ( 3.116 -3.116 -0.000) 4.407======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.749 ( -0.000 0.000 20.658) 20.658 2.749 ( -0.000 0.000 20.658) 20.658 3.732 ( 0.000 -0.000 -16.062) 16.062 4.171 ( 0.000 -0.000 -16.562) 16.562 4.171 ( 0.000 -0.000 -16.562) 16.562 4.242 ( -0.000 0.000 9.615) 9.615 6.207 ( -0.000 0.000 2.403) 2.403 6.207 ( -0.000 0.000 2.403) 2.403 7.188 ( -0.000 0.000 5.387) 5.387======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.982 ( -0.861 0.861 18.441) 18.481 3.024 ( -4.341 4.341 18.550) 19.539 3.564 ( -0.860 0.860 -14.143) 14.196 3.999 ( -1.098 1.098 -15.905) 15.981 4.004 ( -1.622 1.622 -15.868) 16.033 4.365 ( -1.803 1.803 7.693) 8.104 6.208 ( 1.912 -1.912 1.466) 3.076 6.212 ( 1.573 -1.573 1.610) 2.746 7.197 ( 3.793 -3.793 4.143) 6.778======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( 0.583 -0.583 11.707) 11.736 3.300 ( -2.304 2.304 10.886) 11.364 3.495 ( -4.861 4.861 -4.665) 8.308 3.874 ( -2.493 2.493 -12.695) 13.176 3.917 ( -4.689 4.689 -10.528) 12.443 4.492 ( -3.886 3.886 3.670) 6.609 6.150 ( 4.201 -4.201 0.345) 5.951 6.173 ( 2.992 -2.992 0.760) 4.299 7.120 ( 6.124 -6.124 2.431) 8.995======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.184 ( 3.574 -3.574 -0.000) 5.054 3.309 ( 3.636 -3.636 -0.000) 5.142 3.677 ( -8.589 8.589 0.000) 12.146 3.866 ( -4.303 4.303 0.000) 6.085 4.005 ( -8.117 8.117 0.000) 11.479 4.624 ( -6.169 6.169 0.000) 8.725 6.032 ( 6.271 -6.271 -0.000) 8.868 6.098 ( 3.996 -3.996 -0.000) 5.652 6.990 ( 6.403 -6.403 -0.000) 9.056======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.164 ( -0.000 0.000 14.485) 14.485 3.164 ( -0.000 0.000 14.485) 14.485 3.429 ( 0.000 -0.000 -7.917) 7.917 3.816 ( 0.000 -0.000 -13.198) 13.198 3.816 ( 0.000 -0.000 -13.198) 13.198 4.416 ( -0.000 0.000 4.186) 4.186 6.243 ( -0.000 0.000 0.844) 0.844 6.243 ( -0.000 0.000 0.844) 0.844 7.276 ( -0.000 0.000 2.169) 2.169======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.255 ( 0.273 -0.273 -0.000) 0.386 3.306 ( -3.758 3.758 0.000) 5.315 3.394 ( -1.293 1.293 0.000) 1.828 3.744 ( -1.305 1.305 0.000) 1.846 3.759 ( -2.702 2.702 0.000) 3.821 4.456 ( -1.532 1.532 0.000) 2.166 6.224 ( 2.152 -2.152 -0.000) 3.044 6.230 ( 1.619 -1.619 -0.000) 2.290 7.246 ( 3.675 -3.675 -0.000) 5.197======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -0.000 12.403 22.593) 25.773 1.407 ( -0.000 15.740 21.085) 26.312 2.299 ( -0.000 15.182 38.128) 41.039 5.022 ( 0.000 -5.206 -9.400) 10.746 5.260 ( -0.000 13.147 -11.214) 17.280 5.420 ( 0.000 2.291 -16.898) 17.053 5.841 ( 0.000 -9.585 5.011) 10.816 5.920 ( -0.000 -3.500 5.213) 6.279 6.723 ( 0.000 -6.407 3.268) 7.192======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.740 ( -2.451 13.229 19.610) 23.781 1.827 ( -4.052 12.672 19.852) 23.898 2.914 ( -7.426 17.091 30.872) 36.060 4.870 ( -4.916 -6.724 -11.146) 13.914 5.194 ( 4.414 7.532 -17.714) 19.748 5.318 ( -3.709 9.355 -15.958) 18.866 5.762 ( 1.536 -12.626 5.418) 13.825 5.920 ( 2.531 -6.152 7.082) 9.717 6.669 ( 4.249 -5.548 3.785) 7.948======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.109 ( -1.769 11.940 16.291) 20.275 2.202 ( -2.833 8.219 18.676) 20.600 3.518 ( -12.483 16.495 22.405) 30.495 4.725 ( -7.189 -7.234 -12.914) 16.456 5.018 ( 0.825 5.023 -19.452) 20.106 5.275 ( 0.229 11.388 -16.693) 20.208 5.661 ( 0.526 -13.923 5.718) 15.060 5.892 ( 4.368 -7.794 9.249) 12.860 6.590 ( 8.027 -4.048 3.760) 9.744======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.398 ( 0.846 8.591 13.098) 15.687 2.481 ( 1.069 4.431 16.159) 16.789 4.030 ( -13.840 11.767 12.409) 22.000 4.588 ( -8.867 -6.080 -13.691) 17.408 4.866 ( -3.625 3.400 -18.803) 19.448 5.221 ( 2.546 13.680 -13.012) 19.051 5.564 ( -2.282 -15.139 3.466) 15.697 5.866 ( 6.130 -6.422 11.329) 14.394 6.484 ( 11.315 -2.892 4.040) 12.358======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.561 ( 4.995 3.201 9.385) 11.103 2.631 ( 6.357 1.380 11.907) 13.568 4.327 ( -8.244 4.056 1.321) 9.283 4.500 ( -12.637 -3.082 -13.480) 18.733 4.761 ( -8.966 1.184 -16.110) 18.475 5.268 ( 2.109 17.241 -5.426) 18.197 5.440 ( -4.572 -16.830 0.009) 17.440 5.865 ( 8.252 -2.357 11.172) 14.087 6.386 ( 11.481 -1.188 7.014) 13.506======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.845 ( -0.000 8.695 22.396) 24.025 1.891 ( -0.000 11.222 21.844) 24.558 3.101 ( -0.000 7.687 32.422) 33.321 4.770 ( 0.000 -4.702 -13.371) 14.173 4.941 ( 0.000 5.902 -18.388) 19.312 4.998 ( 0.000 7.898 -18.045) 19.698 5.944 ( 0.000 -9.184 4.318) 10.148 6.049 ( -0.000 -0.832 5.736) 5.796 6.825 ( 0.000 -7.303 5.557) 9.177======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.186 ( 0.093 9.397 19.999) 22.097 2.282 ( -4.664 9.384 20.491) 23.015 3.541 ( -4.532 9.165 23.982) 26.070 4.572 ( -2.950 -4.284 -16.129) 16.947 4.749 ( -0.539 2.739 -20.157) 20.350 4.941 ( -0.324 12.320 -16.882) 20.902 5.870 ( -0.853 -13.113 4.266) 13.815 6.086 ( 3.984 -1.168 6.963) 8.107 6.780 ( 4.007 -7.785 5.723) 10.460======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.489 ( 0.899 7.684 17.374) 19.018 2.627 ( -2.104 4.918 18.856) 19.600 3.923 ( -8.649 8.370 11.784) 16.844 4.389 ( -4.393 -2.140 -16.473) 17.182 4.583 ( -4.446 0.999 -17.959) 18.528 4.907 ( 1.154 15.538 -14.638) 21.379 5.768 ( -2.402 -16.459 3.824) 17.067 6.093 ( 7.321 -0.649 7.660) 10.616 6.696 ( 6.804 -7.256 5.618) 11.424======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.706 ( 4.263 3.912 13.928) 15.082 2.841 ( 3.680 -0.085 15.376) 15.810 4.133 ( -10.360 5.082 -8.393) 14.268 4.286 ( -5.838 -0.454 -8.176) 10.057 4.478 ( -9.351 -0.251 -14.442) 17.207 4.973 ( 0.861 20.830 -7.381) 22.116 5.636 ( -3.610 -19.636 2.393) 20.108 6.079 ( 10.355 1.403 6.707) 12.417 6.608 ( 7.220 -5.847 6.950) 11.602======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.775 ( 9.186 -1.589 9.102) 13.030 2.878 ( 9.997 -4.194 9.121) 14.168 4.156 ( -10.230 4.001 -13.662) 17.530 4.267 ( -4.198 0.095 -6.894) 8.073 4.487 ( -15.926 -0.581 -8.401) 18.015 5.158 ( 0.449 21.827 -3.254) 22.073 5.467 ( -5.053 -21.776 1.137) 22.384 6.042 ( 13.374 4.408 4.717) 14.851 6.579 ( 4.618 -3.218 8.993) 10.609======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.672 ( 13.067 -7.509 4.422) 15.706 2.740 ( 14.728 -6.620 2.725) 16.375 4.079 ( 3.039 -4.330 -9.757) 11.099 4.300 ( -10.778 5.130 -6.073) 13.393 4.612 ( -19.916 -0.670 -4.653) 20.464 5.309 ( -4.963 -10.881 1.166) 12.017 5.360 ( -3.138 10.528 -2.223) 11.209 5.995 ( 14.653 7.425 3.671) 16.832 6.620 ( 2.504 -0.585 8.075) 8.475======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.432 ( 15.945 -11.889 1.854) 19.976 2.479 ( 17.218 -8.717 -1.196) 19.336 3.790 ( 15.471 -11.645 -5.971) 20.263 4.449 ( -12.237 6.680 -3.293) 14.325 4.802 ( -21.740 -1.341 -1.664) 21.845 5.272 ( -14.586 -15.960 1.460) 21.671 5.515 ( 2.104 16.985 -1.438) 17.175 5.966 ( 13.766 9.537 2.419) 16.921 6.669 ( 2.611 1.304 4.476) 5.344======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.101 ( 18.829 -13.457 -0.000) 23.143 2.156 ( 18.051 -11.625 -0.000) 21.471 3.371 ( 24.633 -15.588 -0.000) 29.151 4.640 ( -11.709 6.888 0.000) 13.585 5.021 ( -21.820 -2.142 0.000) 21.925 5.283 ( -15.938 -15.011 -0.000) 21.894 5.658 ( 3.472 15.260 0.000) 15.650 5.948 ( 11.004 9.276 0.000) 14.392 6.686 ( 3.540 3.347 0.000) 4.872======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.336 ( -0.000 6.176 21.348) 22.223 2.377 ( -0.000 8.660 21.336) 23.027 3.709 ( -0.000 3.092 20.231) 20.466 4.379 ( 0.000 -0.785 -20.242) 20.257 4.522 ( 0.000 -0.212 -16.384) 16.386 4.635 ( 0.000 9.156 -15.791) 18.253 6.034 ( 0.000 -9.209 3.612) 9.892 6.164 ( -0.000 1.824 4.341) 4.709 6.961 ( 0.000 -7.530 6.387) 9.874======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.629 ( 1.132 6.404 19.395) 20.457 2.734 ( -4.307 7.378 19.603) 21.383 3.885 ( -2.359 2.810 -0.305) 3.682 4.206 ( -1.390 -0.053 -8.855) 8.964 4.350 ( -3.319 -0.922 -16.075) 16.440 4.593 ( 0.357 14.037 -12.775) 18.983 5.953 ( -1.439 -13.343 3.059) 13.764 6.211 ( 4.530 2.689 3.943) 6.580 6.916 ( 3.360 -9.268 6.239) 11.667======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.872 ( 3.078 4.303 16.281) 17.119 3.030 ( -0.634 2.216 16.499) 16.659 3.850 ( -5.697 4.138 -14.841) 16.426 4.164 ( -3.881 -0.832 -7.942) 8.878 4.239 ( -7.040 -0.256 -11.313) 13.327 4.688 ( 0.047 19.033 -3.373) 19.330 5.833 ( -2.434 -17.062 1.985) 17.348 6.210 ( 8.763 3.768 2.808) 9.944 6.834 ( 4.601 -9.129 6.158) 11.935======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.992 ( 7.919 0.191 10.642) 13.266 3.126 ( 7.057 -4.159 8.644) 11.908 3.859 ( -10.107 5.581 -8.241) 14.185 4.110 ( -6.685 0.480 -10.228) 12.229 4.244 ( -11.195 1.065 -7.246) 13.378 4.899 ( -0.242 20.236 -0.389) 20.241 5.669 ( -3.040 -20.135 0.711) 20.375 6.166 ( 12.343 5.430 1.715) 13.593 6.764 ( 3.440 -6.881 5.827) 9.650======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.934 ( 12.491 -4.276 4.184) 13.850 3.003 ( 11.920 -7.812 2.037) 14.397 3.979 ( -9.104 2.560 -1.582) 9.588 4.100 ( -5.941 2.820 -6.442) 9.206 4.356 ( -16.908 1.098 -3.284) 17.259 5.117 ( 0.623 20.027 -0.732) 20.050 5.482 ( -5.275 -21.408 0.288) 22.050 6.103 ( 14.574 7.501 1.160) 16.432 6.732 ( 1.676 -3.675 3.800) 5.545======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.735 ( 15.095 -7.009 -0.000) 16.643 2.755 ( 14.647 -10.651 -0.000) 18.110 3.971 ( 4.907 -5.334 -0.000) 7.248 4.225 ( -11.258 6.227 0.000) 12.865 4.558 ( -20.570 0.058 0.000) 20.570 5.315 ( 1.521 13.654 0.000) 13.738 5.344 ( -10.439 -14.052 -0.000) 17.505 6.036 ( 15.165 9.182 0.000) 17.729 6.714 ( 1.394 -0.964 -0.000) 1.695======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.799 ( -0.000 4.279 19.838) 20.294 2.839 ( -0.000 6.980 19.687) 20.888 3.746 ( 0.000 1.213 -15.691) 15.738 4.157 ( 0.000 -1.361 -14.813) 14.876 4.174 ( 0.000 -0.419 -6.922) 6.935 4.348 ( -0.000 10.393 -1.843) 10.555 6.102 ( 0.000 -9.195 2.423) 9.509 6.237 ( -0.000 2.616 2.196) 3.415 7.099 ( 0.000 -7.501 5.563) 9.339======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.041 ( 2.335 3.984 16.795) 17.419 3.147 ( -3.241 5.407 16.740) 17.887 3.605 ( -2.200 2.832 -13.357) 13.830 3.985 ( -3.634 -0.992 -15.472) 15.924 4.082 ( -1.228 2.212 -10.879) 11.169 4.505 ( -0.616 12.385 3.632) 12.921 6.005 ( -1.075 -13.375 1.549) 13.507 6.263 ( 4.687 3.527 1.046) 5.958 7.042 ( 2.751 -9.441 4.441) 10.790======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.178 ( 6.368 1.339 9.177) 11.250 3.303 ( 4.368 -1.518 5.338) 7.062 3.636 ( -9.207 6.179 -0.125) 11.089 3.890 ( -8.066 0.462 -11.685) 14.206 4.046 ( -5.453 3.789 -6.746) 9.466 4.699 ( -0.696 15.533 1.569) 15.627 5.860 ( -1.614 -17.119 0.516) 17.202 6.239 ( 9.006 4.756 0.345) 10.190 6.940 ( 3.346 -9.130 2.732) 10.101======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.125 ( 10.465 -1.836 -0.000) 10.624 3.208 ( 8.874 -5.341 -0.000) 10.357 3.827 ( -10.904 3.758 0.000) 11.533 3.936 ( -8.603 3.306 0.000) 9.216 4.149 ( -11.689 3.216 0.000) 12.123 4.902 ( -0.134 18.306 0.000) 18.306 5.676 ( -2.582 -20.038 -0.000) 20.203 6.182 ( 12.469 6.366 -0.000) 14.000 6.833 ( 2.377 -6.827 -0.000) 7.229======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.200 ( 0.000 2.891 13.959) 14.256 3.232 ( -0.000 5.348 13.650) 14.661 3.447 ( -0.000 1.715 -7.828) 8.014 3.805 ( 0.000 -0.885 -13.441) 13.470 3.894 ( 0.000 5.775 -11.603) 12.961 4.458 ( -0.000 4.821 3.879) 6.188 6.139 ( -0.000 -9.166 0.855) 9.205 6.266 ( 0.000 2.123 0.542) 2.191 7.192 ( 0.000 -7.249 2.275) 7.598======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.283 ( 4.626 2.231 -0.000) 5.136 3.369 ( 1.926 1.593 0.000) 2.499 3.485 ( -7.463 6.406 0.000) 9.835 3.729 ( -5.098 -1.211 0.000) 5.240 3.902 ( -1.564 6.398 0.000) 6.586 4.563 ( -0.719 9.576 0.000) 9.603 6.022 ( -0.730 -13.359 -0.000) 13.379 6.273 ( 4.654 3.304 0.000) 5.708 7.095 ( 2.525 -9.261 -0.000) 9.599======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.520 ( -0.000 9.780 18.465) 20.895 2.575 ( -0.000 8.035 19.102) 20.723 3.824 ( -0.000 6.753 13.777) 15.343 4.335 ( 0.000 -3.455 -15.216) 15.603 4.534 ( 0.000 1.263 -20.008) 20.047 4.924 ( -0.000 16.321 -14.787) 22.023 5.738 ( 0.000 -16.710 3.446) 17.062 6.177 ( -0.000 -2.138 8.558) 8.821 6.777 ( 0.000 -6.933 4.528) 8.280======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.796 ( 3.301 7.913 16.262) 18.383 2.867 ( -1.054 4.706 17.116) 17.782 3.959 ( -3.926 3.094 -5.099) 7.140 4.175 ( -3.079 -2.912 -8.606) 9.592 4.349 ( -2.775 0.757 -17.094) 17.334 4.994 ( 0.615 20.907 -8.609) 22.619 5.578 ( -1.379 -19.538 2.754) 19.779 6.231 ( 3.310 -2.270 9.087) 9.934 6.733 ( 3.182 -4.940 3.360) 6.769======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.971 ( 7.482 3.483 12.985) 15.386 3.051 ( 4.678 1.107 12.374) 13.275 3.919 ( -8.120 0.850 -13.146) 15.475 4.125 ( -7.385 -1.656 -8.138) 11.113 4.247 ( -6.147 0.459 -10.896) 12.518 5.172 ( 0.554 22.425 -3.510) 22.705 5.391 ( -1.917 -21.300 1.704) 21.454 6.258 ( 5.822 -1.011 8.003) 9.948 6.687 ( 4.403 -1.834 3.651) 6.007======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.924 ( 0.000 6.489 17.414) 18.583 2.996 ( -0.000 5.858 18.023) 18.951 3.787 ( -0.000 2.373 -14.942) 15.129 4.108 ( 0.000 -2.970 -10.607) 11.015 4.168 ( 0.000 0.094 -9.280) 9.281 4.693 ( 0.000 19.606 -4.110) 20.033 5.805 ( -0.000 -16.928 2.424) 17.100 6.309 ( 0.000 3.165 3.246) 4.534 6.888 ( 0.000 -10.064 5.116) 11.290======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.141 ( 4.228 4.512 13.823) 15.143 3.226 ( 1.849 1.486 14.107) 14.305 3.681 ( -4.336 3.342 -11.658) 12.879 3.956 ( -4.558 -1.706 -13.512) 14.362 4.093 ( -3.251 -0.397 -7.582) 8.259 4.905 ( 0.320 21.608 -0.431) 21.615 5.627 ( -0.851 -19.808 1.525) 19.885 6.356 ( 4.297 3.883 2.444) 6.286 6.821 ( 1.447 -8.616 3.880) 9.559======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.207 ( 10.314 0.299 6.210) 12.043 3.250 ( 10.425 -2.530 4.686) 11.707 3.720 ( -10.689 0.689 -2.617) 11.026 3.913 ( -10.361 1.734 -7.704) 13.028 4.084 ( -7.825 0.511 -4.574) 9.078 5.138 ( 0.868 21.241 -0.317) 21.261 5.417 ( -1.133 -21.306 0.538) 21.343 6.358 ( 7.707 4.419 1.714) 9.048 6.764 ( 1.220 -4.610 2.309) 5.299======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.072 ( 13.336 -6.071 -0.000) 14.653 3.086 ( 15.831 -2.814 -0.000) 16.079 3.839 ( -13.865 -1.717 0.000) 13.971 4.027 ( -8.994 4.149 0.000) 9.905 4.174 ( -11.934 -0.104 0.000) 11.934 5.179 ( -3.519 -21.939 -0.000) 22.219 5.371 ( 2.245 20.340 0.000) 20.463 6.319 ( 9.321 3.783 -0.000) 10.060 6.743 ( 1.460 0.713 -0.000) 1.624======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.271 ( -0.000 2.928 11.223) 11.598 3.359 ( -0.000 5.115 13.625) 14.554 3.507 ( 0.000 3.493 -6.929) 7.759 3.781 ( 0.000 -1.123 -14.071) 14.116 3.988 ( 0.000 1.505 -7.533) 7.682 4.696 ( -0.000 16.782 1.529) 16.852 5.843 ( -0.000 -16.943 0.872) 16.966 6.342 ( 0.000 4.626 0.334) 4.638 6.979 ( 0.000 -10.751 2.410) 11.018======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.324 ( 4.872 0.851 -0.000) 4.946 3.407 ( 10.122 1.933 -0.000) 10.305 3.610 ( -7.469 2.749 0.000) 7.959 3.711 ( -9.174 0.641 0.000) 9.196 3.977 ( -4.113 0.720 0.000) 4.176 4.910 ( 0.386 20.182 0.000) 20.186 5.644 ( -0.510 -19.830 -0.000) 19.837 6.377 ( 4.497 5.593 0.000) 7.177 6.871 ( 0.878 -9.437 -0.000) 9.478======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.318 ( -0.000 1.247 6.904) 7.016 3.429 ( -0.000 0.781 14.506) 14.527 3.587 ( 0.000 3.145 -5.939) 6.720 3.754 ( 0.000 -1.654 -13.467) 13.568 3.985 ( 0.000 -0.695 -5.771) 5.813 5.149 ( 0.000 21.059 -0.131) 21.060 5.407 ( -0.000 -20.401 0.861) 20.420 6.443 ( 0.000 2.194 2.221) 3.123 6.781 ( 0.000 -4.129 1.394) 4.358=================== 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 4541.329 4541.329 4541.329 0.000 -0.000 -0.000 3/19773 20.0 1210.422 1210.422 1210.422 0.000 -0.000 -0.000 3/19773 30.0 268.693 268.693 268.693 0.000 -0.000 -0.000 3/19773 40.0 110.591 110.591 110.591 0.000 -0.000 -0.000 3/19773 50.0 64.253 64.253 64.253 0.000 -0.000 -0.000 3/19773 60.0 44.963 44.963 44.963 0.000 -0.000 -0.000 3/19773 70.0 34.947 34.947 34.947 0.000 -0.000 -0.000 3/19773 80.0 28.902 28.902 28.902 0.000 -0.000 -0.000 3/19773 90.0 24.846 24.846 24.846 0.000 -0.000 -0.000 3/19773 100.0 21.911 21.911 21.911 0.000 -0.000 -0.000 3/19773 110.0 19.669 19.669 19.669 0.000 -0.000 -0.000 3/19773 120.0 17.886 17.886 17.886 0.000 -0.000 -0.000 3/19773 130.0 16.426 16.426 16.426 0.000 -0.000 -0.000 3/19773 140.0 15.203 15.203 15.203 0.000 -0.000 -0.000 3/19773 150.0 14.160 14.160 14.160 0.000 -0.000 -0.000 3/19773 160.0 13.257 13.257 13.257 0.000 -0.000 -0.000 3/19773 170.0 12.468 12.468 12.468 0.000 -0.000 -0.000 3/19773 180.0 11.770 11.770 11.770 0.000 -0.000 -0.000 3/19773 190.0 11.148 11.148 11.148 0.000 -0.000 -0.000 3/19773 200.0 10.590 10.590 10.590 0.000 -0.000 -0.000 3/19773 210.0 10.087 10.087 10.087 0.000 -0.000 -0.000 3/19773 220.0 9.630 9.630 9.630 0.000 -0.000 -0.000 3/19773 230.0 9.213 9.213 9.213 0.000 -0.000 -0.000 3/19773 240.0 8.831 8.831 8.831 0.000 -0.000 -0.000 3/19773 250.0 8.480 8.480 8.480 0.000 -0.000 -0.000 3/19773 260.0 8.156 8.156 8.156 0.000 -0.000 -0.000 3/19773 270.0 7.856 7.856 7.856 0.000 -0.000 -0.000 3/19773 280.0 7.578 7.578 7.578 0.000 -0.000 -0.000 3/19773 290.0 7.318 7.318 7.318 0.000 -0.000 -0.000 3/19773 300.0 7.076 7.076 7.076 0.000 -0.000 -0.000 3/19773 310.0 6.850 6.850 6.850 0.000 -0.000 -0.000 3/19773 320.0 6.637 6.637 6.637 0.000 -0.000 -0.000 3/19773 330.0 6.438 6.438 6.438 0.000 -0.000 -0.000 3/19773 340.0 6.250 6.250 6.250 0.000 -0.000 -0.000 3/19773 350.0 6.073 6.073 6.073 0.000 -0.000 -0.000 3/19773 360.0 5.905 5.905 5.905 0.000 -0.000 -0.000 3/19773 370.0 5.747 5.747 5.747 0.000 -0.000 -0.000 3/19773 380.0 5.597 5.597 5.597 0.000 -0.000 -0.000 3/19773 390.0 5.455 5.455 5.455 0.000 -0.000 -0.000 3/19773 400.0 5.319 5.319 5.319 0.000 -0.000 -0.000 3/19773 410.0 5.190 5.190 5.190 0.000 -0.000 -0.000 3/19773 420.0 5.068 5.068 5.068 0.000 -0.000 -0.000 3/19773 430.0 4.951 4.951 4.951 0.000 -0.000 -0.000 3/19773 440.0 4.839 4.839 4.839 0.000 -0.000 -0.000 3/19773 450.0 4.732 4.732 4.732 0.000 -0.000 -0.000 3/19773 460.0 4.630 4.630 4.630 0.000 -0.000 -0.000 3/19773 470.0 4.532 4.532 4.532 0.000 -0.000 -0.000 3/19773 480.0 4.438 4.438 4.438 0.000 -0.000 -0.000 3/19773 490.0 4.348 4.348 4.348 0.000 -0.000 -0.000 3/19773 500.0 4.262 4.262 4.262 0.000 -0.000 -0.000 3/19773 510.0 4.179 4.179 4.179 0.000 -0.000 -0.000 3/19773 520.0 4.099 4.099 4.099 0.000 -0.000 -0.000 3/19773 530.0 4.022 4.022 4.022 0.000 -0.000 -0.000 3/19773 540.0 3.948 3.948 3.948 0.000 -0.000 -0.000 3/19773 550.0 3.877 3.877 3.877 0.000 -0.000 -0.000 3/19773 560.0 3.808 3.808 3.808 0.000 -0.000 -0.000 3/19773 570.0 3.741 3.741 3.741 0.000 -0.000 -0.000 3/19773 580.0 3.677 3.677 3.677 0.000 -0.000 -0.000 3/19773 590.0 3.615 3.615 3.615 0.000 -0.000 -0.000 3/19773 600.0 3.555 3.555 3.555 0.000 -0.000 -0.000 3/19773 610.0 3.497 3.497 3.497 0.000 -0.000 -0.000 3/19773 620.0 3.441 3.441 3.441 0.000 -0.000 -0.000 3/19773 630.0 3.387 3.387 3.387 0.000 -0.000 -0.000 3/19773 640.0 3.334 3.334 3.334 0.000 -0.000 -0.000 3/19773 650.0 3.283 3.283 3.283 0.000 -0.000 -0.000 3/19773 660.0 3.234 3.234 3.234 0.000 -0.000 -0.000 3/19773 670.0 3.186 3.186 3.186 0.000 -0.000 -0.000 3/19773 680.0 3.139 3.139 3.139 0.000 -0.000 -0.000 3/19773 690.0 3.094 3.094 3.094 0.000 -0.000 -0.000 3/19773 700.0 3.050 3.050 3.050 0.000 -0.000 -0.000 3/19773 710.0 3.007 3.007 3.007 0.000 -0.000 -0.000 3/19773 720.0 2.966 2.966 2.966 0.000 -0.000 -0.000 3/19773 730.0 2.925 2.925 2.925 0.000 -0.000 -0.000 3/19773 740.0 2.886 2.886 2.886 0.000 -0.000 -0.000 3/19773 750.0 2.847 2.847 2.847 0.000 -0.000 -0.000 3/19773 760.0 2.810 2.810 2.810 0.000 -0.000 -0.000 3/19773 770.0 2.774 2.774 2.774 0.000 -0.000 -0.000 3/19773 780.0 2.738 2.738 2.738 0.000 -0.000 -0.000 3/19773 790.0 2.704 2.704 2.704 0.000 -0.000 -0.000 3/19773 800.0 2.670 2.670 2.670 0.000 -0.000 -0.000 3/19773 810.0 2.637 2.637 2.637 0.000 -0.000 -0.000 3/19773 820.0 2.605 2.605 2.605 0.000 -0.000 -0.000 3/19773 830.0 2.574 2.574 2.574 0.000 -0.000 -0.000 3/19773 840.0 2.544 2.544 2.544 0.000 -0.000 -0.000 3/19773 850.0 2.514 2.514 2.514 0.000 -0.000 -0.000 3/19773 860.0 2.485 2.485 2.485 0.000 -0.000 -0.000 3/19773 870.0 2.456 2.456 2.456 0.000 -0.000 -0.000 3/19773 880.0 2.428 2.428 2.428 0.000 -0.000 -0.000 3/19773 890.0 2.401 2.401 2.401 0.000 -0.000 -0.000 3/19773 900.0 2.375 2.375 2.375 0.000 -0.000 -0.000 3/19773 910.0 2.349 2.349 2.349 0.000 -0.000 -0.000 3/19773 920.0 2.323 2.323 2.323 0.000 -0.000 -0.000 3/19773 930.0 2.298 2.298 2.298 0.000 -0.000 -0.000 3/19773 940.0 2.274 2.274 2.274 0.000 -0.000 -0.000 3/19773 950.0 2.250 2.250 2.250 0.000 -0.000 -0.000 3/19773 960.0 2.227 2.227 2.227 0.000 -0.000 -0.000 3/19773 970.0 2.204 2.204 2.204 0.000 -0.000 -0.000 3/19773 980.0 2.181 2.181 2.181 0.000 -0.000 -0.000 3/19773 990.0 2.159 2.159 2.159 0.000 -0.000 -0.000 3/19773 1000.0 2.138 2.138 2.138 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 2026-01-09 04:29:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|