# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/465752a4-b07e-48f2-afc3-3f446c168381/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 LiCaAs / F-43m (216) / materials id 961684](https://mdr.nims.go.jp/datasets/27fe5b43-a99a-45cd-a930-ec62f0223583) ## 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 3.294571200000000 3.294571200000000 b 3.294571200000000 0.000000000000000 3.294571200000000 c 3.294571200000000 3.294571200000000 0.000000000000000Atomic positions (fractional): *1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 *2 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 *3 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.589142399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.589142399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.589142399999999Atomic positions (fractional): *1 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 2 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 3 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 4 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 *5 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 2 6 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 2 7 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 2 8 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 2 *9 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 3 10 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 3 11 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 3 12 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 13.178284799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.178284799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.178284799999998Atomic positions (fractional): *1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 *33 Ca 0.12500000000000 0.37500000000000 0.37500000000000 40.078 > 2 34 Ca 0.62500000000000 0.37500000000000 0.37500000000000 40.078 > 2 35 Ca 0.12500000000000 0.87500000000000 0.37500000000000 40.078 > 2 36 Ca 0.62500000000000 0.87500000000000 0.37500000000000 40.078 > 2 37 Ca 0.12500000000000 0.37500000000000 0.87500000000000 40.078 > 2 38 Ca 0.62500000000000 0.37500000000000 0.87500000000000 40.078 > 2 39 Ca 0.12500000000000 0.87500000000000 0.87500000000000 40.078 > 2 40 Ca 0.62500000000000 0.87500000000000 0.87500000000000 40.078 > 2 41 Ca 0.12500000000000 0.12500000000000 0.12500000000000 40.078 > 2 42 Ca 0.62500000000000 0.12500000000000 0.12500000000000 40.078 > 2 43 Ca 0.12500000000000 0.62500000000000 0.12500000000000 40.078 > 2 44 Ca 0.62500000000000 0.62500000000000 0.12500000000000 40.078 > 2 45 Ca 0.12500000000000 0.12500000000000 0.62500000000000 40.078 > 2 46 Ca 0.62500000000000 0.12500000000000 0.62500000000000 40.078 > 2 47 Ca 0.12500000000000 0.62500000000000 0.62500000000000 40.078 > 2 48 Ca 0.62500000000000 0.62500000000000 0.62500000000000 40.078 > 2 49 Ca 0.37500000000000 0.37500000000000 0.12500000000000 40.078 > 2 50 Ca 0.87500000000000 0.37500000000000 0.12500000000000 40.078 > 2 51 Ca 0.37500000000000 0.87500000000000 0.12500000000000 40.078 > 2 52 Ca 0.87500000000000 0.87500000000000 0.12500000000000 40.078 > 2 53 Ca 0.37500000000000 0.37500000000000 0.62500000000000 40.078 > 2 54 Ca 0.87500000000000 0.37500000000000 0.62500000000000 40.078 > 2 55 Ca 0.37500000000000 0.87500000000000 0.62500000000000 40.078 > 2 56 Ca 0.87500000000000 0.87500000000000 0.62500000000000 40.078 > 2 57 Ca 0.37500000000000 0.12500000000000 0.37500000000000 40.078 > 2 58 Ca 0.87500000000000 0.12500000000000 0.37500000000000 40.078 > 2 59 Ca 0.37500000000000 0.62500000000000 0.37500000000000 40.078 > 2 60 Ca 0.87500000000000 0.62500000000000 0.37500000000000 40.078 > 2 61 Ca 0.37500000000000 0.12500000000000 0.87500000000000 40.078 > 2 62 Ca 0.87500000000000 0.12500000000000 0.87500000000000 40.078 > 2 63 Ca 0.37500000000000 0.62500000000000 0.87500000000000 40.078 > 2 64 Ca 0.87500000000000 0.62500000000000 0.87500000000000 40.078 > 2 *65 As 0.25000000000000 0.00000000000000 0.00000000000000 74.922 > 3 66 As 0.75000000000000 0.00000000000000 0.00000000000000 74.922 > 3 67 As 0.25000000000000 0.50000000000000 0.00000000000000 74.922 > 3 68 As 0.75000000000000 0.50000000000000 0.00000000000000 74.922 > 3 69 As 0.25000000000000 0.00000000000000 0.50000000000000 74.922 > 3 70 As 0.75000000000000 0.00000000000000 0.50000000000000 74.922 > 3 71 As 0.25000000000000 0.50000000000000 0.50000000000000 74.922 > 3 72 As 0.75000000000000 0.50000000000000 0.50000000000000 74.922 > 3 73 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 3 74 As 0.75000000000000 0.25000000000000 0.25000000000000 74.922 > 3 75 As 0.25000000000000 0.75000000000000 0.25000000000000 74.922 > 3 76 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 3 77 As 0.25000000000000 0.25000000000000 0.75000000000000 74.922 > 3 78 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 3 79 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 3 80 As 0.75000000000000 0.75000000000000 0.75000000000000 74.922 > 3 81 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 3 82 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 3 83 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 3 84 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 3 85 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 3 86 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 3 87 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 3 88 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 3 89 As 0.00000000000000 0.25000000000000 0.00000000000000 74.922 > 3 90 As 0.50000000000000 0.25000000000000 0.00000000000000 74.922 > 3 91 As 0.00000000000000 0.75000000000000 0.00000000000000 74.922 > 3 92 As 0.50000000000000 0.75000000000000 0.00000000000000 74.922 > 3 93 As 0.00000000000000 0.25000000000000 0.50000000000000 74.922 > 3 94 As 0.50000000000000 0.25000000000000 0.50000000000000 74.922 > 3 95 As 0.00000000000000 0.75000000000000 0.50000000000000 74.922 > 3 96 As 0.50000000000000 0.75000000000000 0.50000000000000 74.922 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.6449944 0.0000000 0.0000000 0.0000000 6.6449944 0.0000000 0.0000000 0.0000000 6.6449944-------------------------- Born effective charges -------------------------- 1 Li 0.8296952 0.0000000 0.0000000 0.0000000 0.8296952 0.0000000 0.0000000 0.0000000 0.8296952 2 Ca 1.6896372 0.0000000 0.0000000 0.0000000 1.6896372 0.0000000 0.0000000 0.0000000 1.6896372 3 As -2.5193323 0.0000000 0.0000000 0.0000000 -2.5193323 0.0000000 0.0000000 0.0000000 -2.5193323----------------------------------------------------------------------------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: 0.026Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.030--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-09 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 3.294571200000000 3.294571200000000 b 3.294571200000000 0.000000000000000 3.294571200000000 c 3.294571200000000 3.294571200000000 0.000000000000000Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 3 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 13.178284799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.178284799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.178284799999998Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 Ca 0.12500000000000 0.37500000000000 0.37500000000000 40.078 > 33 34 Ca 0.62500000000000 0.37500000000000 0.37500000000000 40.078 > 33 35 Ca 0.12500000000000 0.87500000000000 0.37500000000000 40.078 > 33 36 Ca 0.62500000000000 0.87500000000000 0.37500000000000 40.078 > 33 37 Ca 0.12500000000000 0.37500000000000 0.87500000000000 40.078 > 33 38 Ca 0.62500000000000 0.37500000000000 0.87500000000000 40.078 > 33 39 Ca 0.12500000000000 0.87500000000000 0.87500000000000 40.078 > 33 40 Ca 0.62500000000000 0.87500000000000 0.87500000000000 40.078 > 33 41 Ca 0.12500000000000 0.12500000000000 0.12500000000000 40.078 > 33 42 Ca 0.62500000000000 0.12500000000000 0.12500000000000 40.078 > 33 43 Ca 0.12500000000000 0.62500000000000 0.12500000000000 40.078 > 33 44 Ca 0.62500000000000 0.62500000000000 0.12500000000000 40.078 > 33 45 Ca 0.12500000000000 0.12500000000000 0.62500000000000 40.078 > 33 46 Ca 0.62500000000000 0.12500000000000 0.62500000000000 40.078 > 33 47 Ca 0.12500000000000 0.62500000000000 0.62500000000000 40.078 > 33 48 Ca 0.62500000000000 0.62500000000000 0.62500000000000 40.078 > 33 49 Ca 0.37500000000000 0.37500000000000 0.12500000000000 40.078 > 33 50 Ca 0.87500000000000 0.37500000000000 0.12500000000000 40.078 > 33 51 Ca 0.37500000000000 0.87500000000000 0.12500000000000 40.078 > 33 52 Ca 0.87500000000000 0.87500000000000 0.12500000000000 40.078 > 33 53 Ca 0.37500000000000 0.37500000000000 0.62500000000000 40.078 > 33 54 Ca 0.87500000000000 0.37500000000000 0.62500000000000 40.078 > 33 55 Ca 0.37500000000000 0.87500000000000 0.62500000000000 40.078 > 33 56 Ca 0.87500000000000 0.87500000000000 0.62500000000000 40.078 > 33 57 Ca 0.37500000000000 0.12500000000000 0.37500000000000 40.078 > 33 58 Ca 0.87500000000000 0.12500000000000 0.37500000000000 40.078 > 33 59 Ca 0.37500000000000 0.62500000000000 0.37500000000000 40.078 > 33 60 Ca 0.87500000000000 0.62500000000000 0.37500000000000 40.078 > 33 61 Ca 0.37500000000000 0.12500000000000 0.87500000000000 40.078 > 33 62 Ca 0.87500000000000 0.12500000000000 0.87500000000000 40.078 > 33 63 Ca 0.37500000000000 0.62500000000000 0.87500000000000 40.078 > 33 64 Ca 0.87500000000000 0.62500000000000 0.87500000000000 40.078 > 33 65 As 0.25000000000000 0.00000000000000 0.00000000000000 74.922 > 65 66 As 0.75000000000000 0.00000000000000 0.00000000000000 74.922 > 65 67 As 0.25000000000000 0.50000000000000 0.00000000000000 74.922 > 65 68 As 0.75000000000000 0.50000000000000 0.00000000000000 74.922 > 65 69 As 0.25000000000000 0.00000000000000 0.50000000000000 74.922 > 65 70 As 0.75000000000000 0.00000000000000 0.50000000000000 74.922 > 65 71 As 0.25000000000000 0.50000000000000 0.50000000000000 74.922 > 65 72 As 0.75000000000000 0.50000000000000 0.50000000000000 74.922 > 65 73 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 65 74 As 0.75000000000000 0.25000000000000 0.25000000000000 74.922 > 65 75 As 0.25000000000000 0.75000000000000 0.25000000000000 74.922 > 65 76 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 65 77 As 0.25000000000000 0.25000000000000 0.75000000000000 74.922 > 65 78 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 65 79 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 65 80 As 0.75000000000000 0.75000000000000 0.75000000000000 74.922 > 65 81 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 65 85 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 65 86 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 65 87 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 65 88 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 65 89 As 0.00000000000000 0.25000000000000 0.00000000000000 74.922 > 65 90 As 0.50000000000000 0.25000000000000 0.00000000000000 74.922 > 65 91 As 0.00000000000000 0.75000000000000 0.00000000000000 74.922 > 65 92 As 0.50000000000000 0.75000000000000 0.00000000000000 74.922 > 65 93 As 0.00000000000000 0.25000000000000 0.50000000000000 74.922 > 65 94 As 0.50000000000000 0.25000000000000 0.50000000000000 74.922 > 65 95 As 0.00000000000000 0.75000000000000 0.50000000000000 74.922 > 65 96 As 0.50000000000000 0.75000000000000 0.50000000000000 74.922 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.6449944 0.0000000 0.0000000 0.0000000 6.6449944 0.0000000 0.0000000 0.0000000 6.6449944-------------------------- Born effective charges -------------------------- 1 Li 0.8296952 0.0000000 0.0000000 0.0000000 0.8296952 0.0000000 0.0000000 0.0000000 0.8296952 2 Ca 1.6896372 0.0000000 0.0000000 0.0000000 1.6896372 0.0000000 0.0000000 0.0000000 1.6896372 3 As -2.5193323 0.0000000 0.0000000 0.0000000 -2.5193323 0.0000000 0.0000000 0.0000000 -2.5193323----------------------------------------------------------------------------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 (yxz) -0.00000001 (yxz) -0.00000001 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 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 3.294571200000000 3.294571200000000 b 3.294571200000000 0.000000000000000 3.294571200000000 c 3.294571200000000 3.294571200000000 0.000000000000000Atomic positions (fractional): 1 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 2 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 3 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 13.178284799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.178284799999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.178284799999998Atomic positions (fractional): 1 Li 0.12500000000000 0.12500000000000 0.37500000000000 6.941 > 1 2 Li 0.62500000000000 0.12500000000000 0.37500000000000 6.941 > 1 3 Li 0.12500000000000 0.62500000000000 0.37500000000000 6.941 > 1 4 Li 0.62500000000000 0.62500000000000 0.37500000000000 6.941 > 1 5 Li 0.12500000000000 0.12500000000000 0.87500000000000 6.941 > 1 6 Li 0.62500000000000 0.12500000000000 0.87500000000000 6.941 > 1 7 Li 0.12500000000000 0.62500000000000 0.87500000000000 6.941 > 1 8 Li 0.62500000000000 0.62500000000000 0.87500000000000 6.941 > 1 9 Li 0.12500000000000 0.37500000000000 0.12500000000000 6.941 > 1 10 Li 0.62500000000000 0.37500000000000 0.12500000000000 6.941 > 1 11 Li 0.12500000000000 0.87500000000000 0.12500000000000 6.941 > 1 12 Li 0.62500000000000 0.87500000000000 0.12500000000000 6.941 > 1 13 Li 0.12500000000000 0.37500000000000 0.62500000000000 6.941 > 1 14 Li 0.62500000000000 0.37500000000000 0.62500000000000 6.941 > 1 15 Li 0.12500000000000 0.87500000000000 0.62500000000000 6.941 > 1 16 Li 0.62500000000000 0.87500000000000 0.62500000000000 6.941 > 1 17 Li 0.37500000000000 0.12500000000000 0.12500000000000 6.941 > 1 18 Li 0.87500000000000 0.12500000000000 0.12500000000000 6.941 > 1 19 Li 0.37500000000000 0.62500000000000 0.12500000000000 6.941 > 1 20 Li 0.87500000000000 0.62500000000000 0.12500000000000 6.941 > 1 21 Li 0.37500000000000 0.12500000000000 0.62500000000000 6.941 > 1 22 Li 0.87500000000000 0.12500000000000 0.62500000000000 6.941 > 1 23 Li 0.37500000000000 0.62500000000000 0.62500000000000 6.941 > 1 24 Li 0.87500000000000 0.62500000000000 0.62500000000000 6.941 > 1 25 Li 0.37500000000000 0.37500000000000 0.37500000000000 6.941 > 1 26 Li 0.87500000000000 0.37500000000000 0.37500000000000 6.941 > 1 27 Li 0.37500000000000 0.87500000000000 0.37500000000000 6.941 > 1 28 Li 0.87500000000000 0.87500000000000 0.37500000000000 6.941 > 1 29 Li 0.37500000000000 0.37500000000000 0.87500000000000 6.941 > 1 30 Li 0.87500000000000 0.37500000000000 0.87500000000000 6.941 > 1 31 Li 0.37500000000000 0.87500000000000 0.87500000000000 6.941 > 1 32 Li 0.87500000000000 0.87500000000000 0.87500000000000 6.941 > 1 33 Ca 0.12500000000000 0.37500000000000 0.37500000000000 40.078 > 33 34 Ca 0.62500000000000 0.37500000000000 0.37500000000000 40.078 > 33 35 Ca 0.12500000000000 0.87500000000000 0.37500000000000 40.078 > 33 36 Ca 0.62500000000000 0.87500000000000 0.37500000000000 40.078 > 33 37 Ca 0.12500000000000 0.37500000000000 0.87500000000000 40.078 > 33 38 Ca 0.62500000000000 0.37500000000000 0.87500000000000 40.078 > 33 39 Ca 0.12500000000000 0.87500000000000 0.87500000000000 40.078 > 33 40 Ca 0.62500000000000 0.87500000000000 0.87500000000000 40.078 > 33 41 Ca 0.12500000000000 0.12500000000000 0.12500000000000 40.078 > 33 42 Ca 0.62500000000000 0.12500000000000 0.12500000000000 40.078 > 33 43 Ca 0.12500000000000 0.62500000000000 0.12500000000000 40.078 > 33 44 Ca 0.62500000000000 0.62500000000000 0.12500000000000 40.078 > 33 45 Ca 0.12500000000000 0.12500000000000 0.62500000000000 40.078 > 33 46 Ca 0.62500000000000 0.12500000000000 0.62500000000000 40.078 > 33 47 Ca 0.12500000000000 0.62500000000000 0.62500000000000 40.078 > 33 48 Ca 0.62500000000000 0.62500000000000 0.62500000000000 40.078 > 33 49 Ca 0.37500000000000 0.37500000000000 0.12500000000000 40.078 > 33 50 Ca 0.87500000000000 0.37500000000000 0.12500000000000 40.078 > 33 51 Ca 0.37500000000000 0.87500000000000 0.12500000000000 40.078 > 33 52 Ca 0.87500000000000 0.87500000000000 0.12500000000000 40.078 > 33 53 Ca 0.37500000000000 0.37500000000000 0.62500000000000 40.078 > 33 54 Ca 0.87500000000000 0.37500000000000 0.62500000000000 40.078 > 33 55 Ca 0.37500000000000 0.87500000000000 0.62500000000000 40.078 > 33 56 Ca 0.87500000000000 0.87500000000000 0.62500000000000 40.078 > 33 57 Ca 0.37500000000000 0.12500000000000 0.37500000000000 40.078 > 33 58 Ca 0.87500000000000 0.12500000000000 0.37500000000000 40.078 > 33 59 Ca 0.37500000000000 0.62500000000000 0.37500000000000 40.078 > 33 60 Ca 0.87500000000000 0.62500000000000 0.37500000000000 40.078 > 33 61 Ca 0.37500000000000 0.12500000000000 0.87500000000000 40.078 > 33 62 Ca 0.87500000000000 0.12500000000000 0.87500000000000 40.078 > 33 63 Ca 0.37500000000000 0.62500000000000 0.87500000000000 40.078 > 33 64 Ca 0.87500000000000 0.62500000000000 0.87500000000000 40.078 > 33 65 As 0.25000000000000 0.00000000000000 0.00000000000000 74.922 > 65 66 As 0.75000000000000 0.00000000000000 0.00000000000000 74.922 > 65 67 As 0.25000000000000 0.50000000000000 0.00000000000000 74.922 > 65 68 As 0.75000000000000 0.50000000000000 0.00000000000000 74.922 > 65 69 As 0.25000000000000 0.00000000000000 0.50000000000000 74.922 > 65 70 As 0.75000000000000 0.00000000000000 0.50000000000000 74.922 > 65 71 As 0.25000000000000 0.50000000000000 0.50000000000000 74.922 > 65 72 As 0.75000000000000 0.50000000000000 0.50000000000000 74.922 > 65 73 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 65 74 As 0.75000000000000 0.25000000000000 0.25000000000000 74.922 > 65 75 As 0.25000000000000 0.75000000000000 0.25000000000000 74.922 > 65 76 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 65 77 As 0.25000000000000 0.25000000000000 0.75000000000000 74.922 > 65 78 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 65 79 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 65 80 As 0.75000000000000 0.75000000000000 0.75000000000000 74.922 > 65 81 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 65 85 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 65 86 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 65 87 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 65 88 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 65 89 As 0.00000000000000 0.25000000000000 0.00000000000000 74.922 > 65 90 As 0.50000000000000 0.25000000000000 0.00000000000000 74.922 > 65 91 As 0.00000000000000 0.75000000000000 0.00000000000000 74.922 > 65 92 As 0.50000000000000 0.75000000000000 0.00000000000000 74.922 > 65 93 As 0.00000000000000 0.25000000000000 0.50000000000000 74.922 > 65 94 As 0.50000000000000 0.25000000000000 0.50000000000000 74.922 > 65 95 As 0.00000000000000 0.75000000000000 0.50000000000000 74.922 > 65 96 As 0.50000000000000 0.75000000000000 0.50000000000000 74.922 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.6449944 0.0000000 0.0000000 0.0000000 6.6449944 0.0000000 0.0000000 0.0000000 6.6449944-------------------------- Born effective charges -------------------------- 1 Li 0.8296952 0.0000000 0.0000000 0.0000000 0.8296952 0.0000000 0.0000000 0.0000000 0.8296952 2 Ca 1.6896372 0.0000000 0.0000000 0.0000000 1.6896372 0.0000000 0.0000000 0.0000000 1.6896372 3 As -2.5193323 0.0000000 0.0000000 0.0000000 -2.5193323 0.0000000 0.0000000 0.0000000 -2.5193323----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (yzx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 13 13 13 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.00, Number of G-points: 307, Lambda: 0.27Running 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: 1.46e-03 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 6.398 ( 0.000 -0.000 -0.000) 0.000 6.398 ( 0.000 0.000 0.000) 0.000 6.398 ( 0.000 0.000 -0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 8.468 ( -0.000 0.000 0.000) 0.000 8.468 ( 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: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( -16.212 16.212 16.212) 28.080 0.583 ( -16.212 16.212 16.212) 28.080 0.953 ( -26.969 26.969 26.969) 46.712 6.407 ( -0.458 0.458 0.458) 0.794 6.407 ( -0.458 0.458 0.458) 0.794 7.420 ( 2.595 -2.595 -2.595) 4.495 8.449 ( 1.045 -1.045 -1.045) 1.810 8.449 ( 1.045 -1.045 -1.045) 1.810 8.963 ( 0.979 -0.979 -0.979) 1.695======================= Grid point 2 (3/84) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( -14.462 14.462 14.462) 25.049 1.123 ( -14.462 14.462 14.462) 25.049 1.881 ( -25.877 25.877 25.877) 44.821 6.426 ( -0.526 0.526 0.526) 0.911 6.426 ( -0.526 0.526 0.526) 0.911 7.282 ( 5.309 -5.309 -5.309) 9.195 8.398 ( 1.840 -1.840 -1.840) 3.187 8.398 ( 1.840 -1.840 -1.840) 3.187 8.921 ( 1.269 -1.269 -1.269) 2.198======================= Grid point 3 (4/84) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.586 ( -11.921 11.921 11.921) 20.648 1.586 ( -11.921 11.921 11.921) 20.648 2.755 ( -23.850 23.850 23.850) 41.309 6.440 ( -0.310 0.310 0.310) 0.537 6.440 ( -0.310 0.310 0.310) 0.537 7.050 ( 7.826 -7.826 -7.826) 13.555 8.324 ( 2.297 -2.297 -2.297) 3.978 8.324 ( 2.297 -2.297 -2.297) 3.978 8.883 ( 0.783 -0.783 -0.783) 1.356======================= Grid point 4 (5/84) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.951 ( -8.854 8.854 8.854) 15.335 1.951 ( -8.854 8.854 8.854) 15.335 3.532 ( -20.209 20.209 20.209) 35.003 6.449 ( -0.186 0.186 0.186) 0.322 6.449 ( -0.186 0.186 0.186) 0.322 6.751 ( 8.860 -8.860 -8.860) 15.346 8.241 ( 2.374 -2.374 -2.374) 4.112 8.241 ( 2.374 -2.374 -2.374) 4.112 8.866 ( 0.291 -0.291 -0.291) 0.504======================= Grid point 5 (6/84) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.202 ( -5.430 5.430 5.430) 9.406 2.202 ( -5.430 5.430 5.430) 9.406 4.140 ( -14.015 14.015 14.015) 24.275 6.456 ( -0.224 0.224 0.224) 0.388 6.456 ( -0.224 0.224 0.224) 0.388 6.462 ( 7.119 -7.119 -7.119) 12.330 8.164 ( 1.904 -1.904 -1.904) 3.298 8.164 ( 1.904 -1.904 -1.904) 3.298 8.857 ( 0.235 -0.235 -0.235) 0.407======================= Grid point 6 (7/84) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.330 ( -1.824 1.824 1.824) 3.160 2.330 ( -1.824 1.824 1.824) 3.160 4.481 ( -5.075 5.075 5.075) 8.790 6.284 ( 2.716 -2.716 -2.716) 4.704 6.463 ( -0.129 0.129 0.129) 0.224 6.463 ( -0.129 0.129 0.129) 0.224 8.116 ( 0.752 -0.752 -0.752) 1.302 8.116 ( 0.752 -0.752 -0.752) 1.302 8.850 ( 0.150 -0.150 -0.150) 0.259======================= Grid point 14 (8/84) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( -0.000 0.000 21.869) 21.869 0.520 ( -0.000 0.000 21.869) 21.869 1.194 ( -0.000 0.000 49.484) 49.484 6.370 ( 0.000 -0.000 -2.379) 2.379 6.370 ( 0.000 -0.000 -2.379) 2.379 7.385 ( 0.000 -0.000 -7.273) 7.273 8.465 ( 0.000 -0.000 -0.224) 0.224 8.465 ( 0.000 -0.000 -0.224) 0.224 8.997 ( -0.000 0.000 1.844) 1.844======================= Grid point 15 (9/84) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( -11.415 11.415 17.068) 23.493 1.047 ( -16.773 16.773 17.228) 29.317 1.844 ( -9.016 9.016 42.578) 44.446 6.350 ( -1.218 1.218 -3.618) 4.007 6.387 ( -3.329 3.329 -3.390) 5.802 7.258 ( 1.430 -1.430 -11.789) 11.961 8.433 ( 2.358 -2.358 0.218) 3.342 8.446 ( 1.400 -1.400 -0.110) 1.983 8.983 ( 3.221 -3.221 3.448) 5.713======================= Grid point 16 (10/84) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( -12.570 12.570 12.813) 21.913 1.582 ( -11.314 11.314 17.534) 23.737 2.582 ( -16.171 16.171 32.192) 39.488 6.340 ( -2.062 2.062 -4.814) 5.628 6.421 ( -2.946 2.946 -3.892) 5.701 7.044 ( 3.080 -3.080 -15.526) 16.126 8.365 ( 3.812 -3.812 0.444) 5.409 8.400 ( 2.561 -2.561 0.262) 3.632 8.950 ( 3.452 -3.452 4.800) 6.846======================= Grid point 17 (11/84) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( -10.728 10.728 9.722) 18.020 1.983 ( -6.223 6.223 16.225) 18.458 3.319 ( -18.422 18.422 23.435) 35.041 6.335 ( -2.747 2.747 -5.498) 6.732 6.425 ( -1.978 1.978 -5.567) 6.230 6.767 ( 4.026 -4.026 -16.617) 17.565 8.272 ( 4.279 -4.279 0.260) 6.057 8.334 ( 3.459 -3.459 0.684) 4.939 8.939 ( 3.079 -3.079 6.169) 7.551======================= Grid point 18 (12/84) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.100 ( -7.489 7.489 7.101) 12.751 2.254 ( -2.358 2.358 12.939) 13.362 3.956 ( -15.891 15.891 15.589) 27.351 6.344 ( -3.452 3.452 -5.259) 7.176 6.349 ( 0.108 -0.108 -13.693) 13.693 6.530 ( 1.453 -1.453 -9.145) 9.373 8.183 ( 3.430 -3.430 0.553) 4.883 8.257 ( 3.893 -3.893 0.933) 5.584 8.942 ( 3.297 -3.297 6.904) 8.331======================= Grid point 19 (13/84) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.298 ( -3.509 3.509 4.597) 6.765 2.396 ( 0.991 -0.991 8.773) 8.885 4.387 ( -8.880 8.880 7.027) 14.390 6.162 ( -1.436 1.436 -16.293) 16.419 6.375 ( -3.818 3.818 -4.121) 6.793 6.460 ( -0.800 0.800 -4.610) 4.747 8.133 ( 1.815 -1.815 1.432) 2.939 8.181 ( 3.425 -3.425 0.966) 4.939 8.944 ( 3.680 -3.680 7.357) 9.012======================= Grid point 20 (14/84) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.370 ( 0.711 -0.711 2.168) 2.390 2.412 ( 4.217 -4.217 4.320) 7.364 4.505 ( 1.093 -1.093 -3.096) 3.461 6.088 ( -6.903 6.903 -12.580) 15.924 6.421 ( -3.287 3.287 -2.449) 5.254 6.437 ( -1.138 1.138 -3.096) 3.489 8.128 ( 1.781 -1.781 0.853) 2.659 8.134 ( -0.055 0.055 2.244) 2.245 8.945 ( 3.750 -3.750 7.866) 9.487======================= Grid point 21 (15/84) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.300 ( 7.421 -7.421 -0.108) 10.496 2.316 ( 4.920 -4.920 -0.043) 6.958 4.271 ( 10.502 -10.502 -12.526) 19.428 6.169 ( -10.032 10.032 -9.947) 17.328 6.460 ( -2.781 2.781 0.909) 4.037 6.465 ( -1.964 1.964 -0.632) 2.848 8.122 ( -0.537 0.537 0.617) 0.978 8.185 ( -1.621 1.621 3.018) 3.790 8.949 ( 3.781 -3.781 7.541) 9.244======================= Grid point 22 (16/84) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.066 ( 10.534 -10.534 -3.977) 15.419 2.141 ( 9.076 -9.076 -1.814) 12.963 3.756 ( 17.738 -17.738 -17.715) 30.710 6.257 ( -6.849 6.849 -9.488) 13.559 6.496 ( -0.501 0.501 0.872) 1.123 6.626 ( -8.283 8.283 4.718) 12.628 8.165 ( -2.494 2.494 0.309) 3.540 8.274 ( -2.191 2.191 4.231) 5.244 8.940 ( 3.600 -3.600 5.749) 7.679======================= Grid point 23 (17/84) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( 13.480 -13.480 -6.438) 20.121 1.854 ( 13.121 -13.121 -2.849) 18.774 3.063 ( 23.085 -23.085 -18.106) 37.332 6.288 ( -4.610 4.610 -7.397) 9.860 6.507 ( 0.777 -0.777 1.518) 1.874 6.903 ( -10.039 10.039 3.995) 14.749 8.239 ( -3.493 3.493 0.081) 4.940 8.375 ( -1.435 1.435 5.350) 5.722 8.921 ( 2.251 -2.251 3.220) 4.528======================= Grid point 24 (18/84) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( 16.181 -16.181 -6.073) 23.675 1.469 ( 16.919 -16.919 -2.666) 24.075 2.283 ( 27.341 -27.341 -13.588) 40.984 6.309 ( -3.380 3.380 -4.723) 6.719 6.493 ( 1.736 -1.736 1.100) 2.690 7.158 ( -8.451 8.451 1.976) 12.113 8.323 ( -3.540 3.540 0.016) 5.007 8.451 ( 0.007 -0.007 4.224) 4.224 8.922 ( -0.080 0.080 1.402) 1.407======================= Grid point 25 (19/84) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( 17.945 -17.945 -0.000) 25.378 1.016 ( 20.053 -20.053 -0.000) 28.360 1.508 ( 30.817 -30.817 -0.000) 43.582 6.344 ( -2.268 2.268 0.000) 3.207 6.454 ( 1.994 -1.994 -0.000) 2.819 7.335 ( -5.674 5.674 0.000) 8.024 8.398 ( -2.807 2.807 0.000) 3.969 8.470 ( 0.355 -0.355 -0.000) 0.503 8.949 ( -1.150 1.150 0.000) 1.626======================= Grid point 28 (20/84) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.013 ( -0.000 0.000 20.143) 20.143 1.013 ( -0.000 0.000 20.143) 20.143 2.275 ( -0.000 0.000 42.471) 42.471 6.288 ( 0.000 -0.000 -4.667) 4.667 6.288 ( 0.000 -0.000 -4.667) 4.667 7.100 ( 0.000 -0.000 -17.478) 17.478 8.461 ( 0.000 -0.000 -0.038) 0.038 8.461 ( 0.000 -0.000 -0.038) 0.038 9.098 ( -0.000 0.000 7.292) 7.292======================= Grid point 29 (21/84) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( -6.888 6.888 17.160) 19.732 1.439 ( -14.396 14.396 16.330) 26.099 2.780 ( -3.639 3.639 36.378) 36.741 6.240 ( -1.105 1.105 -5.715) 5.925 6.271 ( -3.356 3.356 -6.237) 7.837 6.858 ( 0.649 -0.649 -22.245) 22.264 8.442 ( 1.768 -1.768 0.497) 2.549 8.447 ( 1.236 -1.236 0.292) 1.772 9.145 ( 4.354 -4.354 10.352) 12.045======================= Grid point 30 (22/84) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( -8.675 8.675 13.390) 18.160 1.947 ( -12.592 12.592 14.026) 22.668 3.296 ( -8.527 8.527 27.755) 30.262 6.206 ( -2.114 2.114 -6.443) 7.103 6.270 ( -3.329 3.329 -8.596) 9.800 6.565 ( 0.408 -0.408 -24.544) 24.550 8.389 ( 3.668 -3.668 1.351) 5.360 8.411 ( 2.348 -2.348 0.703) 3.394 9.156 ( 5.772 -5.772 12.204) 14.682======================= Grid point 31 (23/84) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( -7.581 7.581 10.090) 14.722 2.324 ( -6.096 6.096 12.829) 15.456 3.813 ( -12.070 12.070 18.465) 25.146 6.152 ( 0.222 -0.222 -20.557) 20.559 6.193 ( -3.288 3.288 -6.401) 7.912 6.352 ( -3.362 3.362 -14.162) 14.939 8.310 ( 4.719 -4.719 2.254) 7.044 8.354 ( 3.324 -3.324 0.945) 4.795 9.164 ( 5.841 -5.841 12.328) 14.839======================= Grid point 32 (24/84) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.270 ( -4.769 4.769 7.149) 9.828 2.534 ( -0.251 0.251 10.707) 10.713 4.252 ( -10.323 10.323 9.738) 17.548 5.888 ( -1.591 1.591 -23.625) 23.732 6.215 ( -4.551 4.551 -5.506) 8.470 6.316 ( -3.917 3.917 -8.755) 10.360 8.231 ( 4.128 -4.128 2.347) 6.292 8.281 ( 3.855 -3.855 0.986) 5.541 9.169 ( 5.728 -5.728 11.730) 14.255======================= Grid point 33 (25/84) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.407 ( -1.045 1.045 4.467) 4.705 2.592 ( 4.284 -4.284 7.565) 9.692 4.468 ( -2.322 2.322 -0.057) 3.284 5.732 ( -7.160 7.160 -18.600) 21.177 6.275 ( -5.316 5.316 -4.102) 8.564 6.320 ( -3.855 3.855 -6.075) 8.162 8.179 ( 2.146 -2.146 1.510) 3.390 8.204 ( 3.456 -3.456 0.968) 4.983 9.171 ( 5.483 -5.483 11.086) 13.528======================= Grid point 34 (26/84) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.423 ( 2.945 -2.945 2.141) 4.682 2.515 ( 8.078 -8.078 4.067) 12.127 4.346 ( 7.247 -7.247 -9.608) 14.048 5.791 ( -11.567 11.567 -10.861) 19.636 6.359 ( -5.033 5.033 -2.520) 7.551 6.360 ( -4.369 4.369 -3.020) 6.877 8.150 ( 1.948 -1.948 0.911) 2.902 8.174 ( -0.682 0.682 0.918) 1.332 9.167 ( 5.430 -5.430 9.675) 12.352======================= Grid point 35 (27/84) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.316 ( 11.388 -11.388 1.130) 16.145 2.322 ( 6.876 -6.876 0.368) 9.731 3.951 ( 14.462 -14.462 -12.812) 24.134 5.956 ( -10.288 10.288 -6.888) 16.098 6.443 ( -3.733 3.733 -0.969) 5.368 6.473 ( -7.134 7.134 0.186) 10.090 8.139 ( -0.193 0.193 0.662) 0.716 8.234 ( -3.277 3.277 1.280) 4.808 9.134 ( 5.772 -5.772 6.830) 10.644======================= Grid point 36 (28/84) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( 14.193 -14.193 -0.484) 20.077 2.115 ( 10.643 -10.643 -0.516) 15.060 3.408 ( 20.250 -20.250 -9.428) 30.150 6.088 ( -6.645 6.645 -4.060) 10.237 6.504 ( -1.808 1.808 0.071) 2.558 6.692 ( -10.257 10.257 1.203) 14.556 8.173 ( -2.159 2.159 0.257) 3.065 8.345 ( -4.315 4.315 1.694) 6.333 9.058 ( 5.572 -5.572 3.104) 8.470======================= Grid point 37 (29/84) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( 16.169 -16.169 -0.000) 22.867 1.820 ( 14.131 -14.131 -0.000) 19.984 2.819 ( 24.797 -24.797 -0.000) 35.068 6.189 ( -4.477 4.477 0.000) 6.331 6.524 ( 0.254 -0.254 -0.000) 0.359 6.946 ( -10.374 10.374 0.000) 14.671 8.240 ( -3.365 3.365 0.000) 4.759 8.446 ( -2.752 2.752 0.000) 3.892 8.966 ( 3.285 -3.285 -0.000) 4.645======================= Grid point 42 (30/84) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.453 ( -0.000 0.000 17.486) 17.486 1.453 ( -0.000 0.000 17.486) 17.486 3.154 ( -0.000 0.000 32.491) 32.491 6.157 ( 0.000 -0.000 -6.424) 6.424 6.157 ( 0.000 -0.000 -6.424) 6.424 6.577 ( 0.000 -0.000 -26.652) 26.652 8.466 ( -0.000 0.000 0.504) 0.504 8.466 ( -0.000 0.000 0.504) 0.504 9.338 ( -0.000 0.000 12.816) 12.816======================= Grid point 43 (31/84) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( -4.547 4.547 14.935) 16.260 1.799 ( -11.611 11.611 14.243) 21.736 3.516 ( -1.523 1.523 26.506) 26.594 6.091 ( -1.071 1.071 -6.853) 7.018 6.104 ( -1.924 1.924 -8.356) 8.788 6.252 ( -0.403 0.403 -28.126) 28.131 8.458 ( 1.363 -1.363 0.879) 2.119 8.460 ( 1.134 -1.134 0.790) 1.788 9.442 ( 4.417 -4.417 14.309) 15.613======================= Grid point 44 (32/84) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.988 ( -6.125 6.125 11.609) 14.485 2.240 ( -12.128 12.128 10.936) 20.341 3.852 ( -4.292 4.292 19.695) 20.609 5.878 ( 0.522 -0.522 -27.709) 27.719 6.051 ( -2.311 2.311 -6.609) 7.374 6.114 ( -4.128 4.128 -9.670) 11.296 8.421 ( 2.923 -2.923 1.236) 4.314 8.431 ( 2.270 -2.270 0.898) 3.334 9.476 ( 6.754 -6.754 14.283) 17.182======================= Grid point 45 (33/84) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.242 ( -5.321 5.321 8.324) 11.221 2.577 ( -6.458 6.458 8.698) 12.612 4.174 ( -6.800 6.800 12.572) 15.828 5.558 ( -1.049 1.049 -26.632) 26.673 6.050 ( -3.813 3.813 -5.563) 7.748 6.114 ( -4.500 4.500 -7.869) 10.121 8.352 ( 4.089 -4.089 1.103) 5.887 8.375 ( 3.277 -3.277 0.776) 4.699 9.469 ( 7.252 -7.252 12.799) 16.401======================= Grid point 46 (34/84) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.419 ( -2.847 2.847 5.308) 6.662 2.738 ( 0.170 -0.170 6.529) 6.533 4.416 ( -3.793 3.793 4.515) 7.012 5.347 ( -5.762 5.762 -20.530) 22.088 6.100 ( -5.247 5.247 -4.059) 8.458 6.142 ( -4.861 4.861 -5.844) 9.023 8.264 ( 3.941 -3.941 0.412) 5.589 8.300 ( 3.742 -3.742 0.618) 5.329 9.442 ( 6.654 -6.654 10.588) 14.165======================= Grid point 47 (35/84) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.494 ( 0.522 -0.522 2.761) 2.858 2.730 ( 5.528 -5.528 3.997) 8.780 4.400 ( 4.807 -4.807 -4.695) 8.262 5.390 ( -12.272 12.272 -9.601) 19.834 6.195 ( -6.047 6.047 -2.506) 8.911 6.205 ( -5.203 5.203 -3.517) 8.156 8.193 ( 1.972 -1.972 -0.061) 2.790 8.222 ( 3.279 -3.279 0.539) 4.668 9.404 ( 5.916 -5.916 7.748) 11.403======================= Grid point 48 (36/84) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.460 ( 4.128 -4.128 0.894) 5.906 2.584 ( 9.552 -9.552 1.636) 13.608 4.140 ( 11.082 -11.082 -5.818) 16.717 5.623 ( -12.922 12.922 -3.454) 18.597 6.309 ( -6.212 6.212 -1.187) 8.865 6.315 ( -5.795 5.795 -1.054) 8.262 8.166 ( 1.871 -1.871 0.374) 2.673 8.183 ( -1.267 1.267 0.071) 1.793 9.338 ( 5.859 -5.859 4.070) 9.232======================= Grid point 49 (37/84) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.327 ( 7.572 -7.572 -0.000) 10.709 2.334 ( 12.494 -12.494 -0.000) 17.669 3.782 ( 16.143 -16.143 -0.000) 22.829 5.874 ( -9.912 9.912 0.000) 14.018 6.430 ( -4.320 4.320 0.000) 6.110 6.474 ( -8.508 8.508 0.000) 12.032 8.148 ( -0.122 0.122 0.000) 0.172 8.249 ( -4.024 4.024 0.000) 5.691 9.220 ( 6.251 -6.251 -0.000) 8.840======================= Grid point 56 (38/84) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.822 ( -0.000 0.000 13.920) 13.920 1.822 ( -0.000 0.000 13.920) 13.920 3.788 ( -0.000 0.000 21.899) 21.899 5.900 ( 0.000 -0.000 -30.133) 30.133 5.998 ( 0.000 -0.000 -6.906) 6.906 5.998 ( 0.000 -0.000 -6.906) 6.906 8.484 ( -0.000 0.000 0.956) 0.956 8.484 ( -0.000 0.000 0.956) 0.956 9.664 ( -0.000 0.000 14.370) 14.370======================= Grid point 57 (39/84) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( -3.284 3.284 11.252) 12.173 2.093 ( -9.529 9.529 10.676) 17.192 4.020 ( -0.631 0.631 16.898) 16.922 5.551 ( 0.191 -0.191 -28.653) 28.654 5.933 ( -1.214 1.214 -6.335) 6.564 5.945 ( -2.180 2.180 -6.803) 7.469 8.481 ( 1.276 -1.276 0.952) 2.040 8.482 ( 1.169 -1.169 0.960) 1.912 9.774 ( 4.347 -4.347 13.334) 14.683======================= Grid point 58 (40/84) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.220 ( -4.596 4.596 7.968) 10.283 2.450 ( -11.034 11.034 6.903) 17.063 4.223 ( -2.292 2.292 12.477) 12.891 5.236 ( -0.371 0.371 -25.120) 25.125 5.912 ( -2.695 2.695 -4.988) 6.277 5.938 ( -3.516 3.516 -5.872) 7.695 8.442 ( 2.847 -2.847 0.541) 4.063 8.450 ( 2.373 -2.373 0.711) 3.431 9.781 ( 7.006 -7.006 11.105) 14.883======================= Grid point 59 (41/84) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.397 ( -3.970 3.970 4.721) 7.335 2.725 ( -6.495 6.495 3.997) 10.017 4.415 ( -2.858 2.858 8.470) 9.384 5.005 ( -3.157 3.157 -19.382) 19.889 5.945 ( -4.270 4.270 -3.204) 6.836 5.973 ( -4.472 4.472 -4.088) 7.531 8.362 ( 4.107 -4.107 -0.035) 5.808 8.389 ( 3.331 -3.331 0.394) 4.727 9.719 ( 7.573 -7.573 7.935) 13.330======================= Grid point 60 (42/84) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.506 ( -1.869 1.869 1.961) 3.290 2.835 ( 0.036 -0.036 1.883) 1.884 4.472 ( 3.483 -3.483 0.679) 4.972 5.010 ( -11.320 11.320 -7.388) 17.631 6.034 ( -5.577 5.577 -1.478) 8.025 6.050 ( -5.104 5.104 -2.021) 7.495 8.262 ( 3.945 -3.945 -0.222) 5.584 8.309 ( 3.664 -3.664 0.192) 5.185 9.622 ( 6.775 -6.775 4.159) 10.445======================= Grid point 61 (43/84) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.527 ( 1.049 -1.049 -0.000) 1.483 2.776 ( 5.666 -5.666 -0.000) 8.013 4.329 ( 7.747 -7.747 -0.000) 10.956 5.283 ( -14.044 14.044 0.000) 19.862 6.163 ( -5.581 5.581 0.000) 7.893 6.165 ( -6.243 6.243 0.000) 8.829 8.190 ( 1.851 -1.851 -0.000) 2.617 8.229 ( 3.176 -3.176 -0.000) 4.492 9.499 ( 5.952 -5.952 -0.000) 8.417======================= Grid point 70 (44/84) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.095 ( -0.000 0.000 9.216) 9.216 2.095 ( -0.000 0.000 9.216) 9.216 4.188 ( -0.000 0.000 12.752) 12.752 5.235 ( 0.000 -0.000 -25.341) 25.341 5.849 ( 0.000 -0.000 -5.472) 5.472 5.849 ( 0.000 -0.000 -5.472) 5.472 8.507 ( -0.000 0.000 0.924) 0.924 8.507 ( -0.000 0.000 0.924) 0.924 9.970 ( -0.000 0.000 11.073) 11.073======================= Grid point 71 (45/84) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( -2.621 2.621 6.157) 7.187 2.287 ( -8.072 8.072 5.761) 12.786 4.322 ( -0.706 0.706 9.461) 9.513 4.968 ( 0.164 -0.164 -19.839) 19.841 5.811 ( -1.462 1.462 -3.873) 4.391 5.816 ( -1.911 1.911 -4.014) 4.839 8.499 ( 1.489 -1.489 0.563) 2.179 8.501 ( 1.285 -1.285 0.644) 1.928 10.030 ( 4.302 -4.302 7.952) 10.013======================= Grid point 72 (46/84) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.349 ( -3.852 3.852 2.857) 6.151 2.557 ( -10.057 10.057 2.271) 14.402 4.460 ( -2.461 2.461 8.413) 9.104 4.767 ( -0.005 0.005 -14.178) 14.178 5.830 ( -3.036 3.036 -1.864) 4.681 5.844 ( -3.444 3.444 -2.076) 5.295 8.448 ( 3.147 -3.147 0.076) 4.451 8.462 ( 2.509 -2.509 0.264) 3.559 9.965 ( 7.017 -7.017 4.166) 10.763======================= Grid point 73 (47/84) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.454 ( -3.515 3.515 0.000) 4.971 2.770 ( -6.362 6.362 0.000) 8.997 4.565 ( 2.402 -2.402 -0.000) 3.397 4.720 ( -7.915 7.915 0.000) 11.193 5.907 ( -4.462 4.462 0.000) 6.311 5.925 ( -4.484 4.484 0.000) 6.342 8.360 ( 4.246 -4.246 -0.000) 6.005 8.393 ( 3.371 -3.371 -0.000) 4.768 9.815 ( 7.592 -7.592 -0.000) 10.736======================= Grid point 85 (48/84) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.243 ( -0.000 0.000 3.270) 3.270 2.243 ( -0.000 0.000 3.270) 3.270 4.402 ( -0.000 0.000 5.679) 5.679 4.786 ( 0.000 -0.000 -11.644) 11.644 5.758 ( 0.000 -0.000 -2.109) 2.109 5.758 ( 0.000 -0.000 -2.109) 2.109 8.523 ( -0.000 0.000 0.379) 0.379 8.523 ( -0.000 0.000 0.379) 0.379 10.153 ( -0.000 0.000 4.133) 4.133======================= Grid point 86 (49/84) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 343Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.291 ( -2.404 2.404 0.000) 3.400 2.355 ( -7.488 7.488 0.000) 10.589 4.459 ( -1.859 1.859 0.000) 2.629 4.699 ( 1.189 -1.189 -0.000) 1.682 5.764 ( -1.589 1.589 0.000) 2.248 5.768 ( -1.918 1.918 0.000) 2.713 8.506 ( 1.646 -1.646 -0.000) 2.328 8.509 ( 1.346 -1.346 -0.000) 1.904 10.125 ( 4.282 -4.282 -0.000) 6.055======================= Grid point 202 (50/84) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( -0.000 16.785 16.081) 23.245 1.388 ( -0.000 22.982 15.159) 27.531 2.384 ( -0.000 10.759 38.426) 39.904 6.264 ( 0.000 -2.042 -4.551) 4.988 6.414 ( -0.000 7.903 -4.699) 9.194 7.077 ( 0.000 -2.310 -16.645) 16.804 8.373 ( 0.000 -6.492 -0.006) 6.492 8.476 ( -0.000 0.586 0.249) 0.637 9.005 ( -0.000 -5.521 6.347) 8.413======================= Grid point 203 (51/84) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.630 ( -2.323 16.718 12.690) 21.117 1.837 ( -5.279 15.483 15.046) 22.226 2.982 ( -8.416 14.285 29.912) 34.200 6.201 ( -4.357 -3.265 -5.825) 7.973 6.438 ( 0.664 7.031 -5.741) 9.102 6.825 ( 1.128 -2.529 -19.894) 20.086 8.290 ( -0.416 -7.610 -0.316) 7.628 8.453 ( 3.746 -1.970 1.042) 4.358 9.022 ( 2.587 -3.365 8.479) 9.482======================= Grid point 204 (52/84) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.974 ( -3.066 14.223 9.161) 17.194 2.195 ( -2.698 7.730 14.717) 16.842 3.589 ( -13.643 15.446 20.902) 29.353 6.140 ( -7.342 -5.613 -8.278) 12.408 6.417 ( 1.163 4.658 -9.034) 10.230 6.561 ( 1.233 -0.109 -17.059) 17.104 8.201 ( -0.835 -7.291 -1.179) 7.432 8.382 ( 5.258 -4.529 3.290) 7.680 9.059 ( 5.134 -0.557 8.925) 10.311======================= Grid point 205 (53/84) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.234 ( -1.920 9.923 5.823) 11.664 2.425 ( 1.191 2.791 12.753) 13.109 4.113 ( -13.344 12.284 12.578) 22.072 6.019 ( -8.240 -8.017 -14.621) 18.599 6.305 ( -2.046 3.228 -13.610) 14.136 6.458 ( 0.481 2.843 -5.352) 6.080 8.119 ( -1.700 -5.392 -2.248) 6.084 8.316 ( 5.983 -4.392 5.818) 9.430 9.087 ( 7.357 0.386 8.473) 11.227======================= Grid point 206 (54/84) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.376 ( 0.162 3.708 2.721) 4.602 2.534 ( 5.434 0.472 9.549) 10.998 4.437 ( -6.689 4.918 3.671) 9.078 5.865 ( -11.085 -3.642 -16.088) 19.874 6.254 ( -7.181 1.364 -10.142) 12.502 6.439 ( -0.260 1.185 -2.096) 2.422 8.070 ( -2.668 -2.047 -2.898) 4.439 8.280 ( 6.874 -1.768 7.129) 10.060 9.096 ( 8.339 0.204 8.317) 11.780======================= Grid point 216 (55/84) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.604 ( -0.000 11.865 14.242) 18.537 1.746 ( -0.000 19.855 15.080) 24.933 3.200 ( -0.000 4.692 30.711) 31.068 6.133 ( 0.000 -2.094 -6.617) 6.940 6.266 ( -0.000 8.099 -7.409) 10.976 6.572 ( 0.000 -0.316 -25.852) 25.853 8.374 ( 0.000 -7.284 0.049) 7.285 8.495 ( -0.000 1.488 1.374) 2.025 9.236 ( -0.000 -7.169 12.768) 14.643======================= Grid point 217 (56/84) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.904 ( -2.413 11.648 10.721) 16.014 2.171 ( -5.166 16.110 13.310) 21.526 3.610 ( -4.568 7.201 23.276) 24.789 6.029 ( -3.720 -4.641 -10.026) 11.657 6.226 ( 0.767 3.069 -17.989) 18.265 6.317 ( -0.249 7.379 -14.800) 16.540 8.280 ( -1.569 -9.960 -0.409) 10.091 8.509 ( 4.216 0.791 3.077) 5.279 9.285 ( 3.258 -6.893 13.214) 15.256======================= Grid point 218 (57/84) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( -3.671 8.809 7.381) 12.065 2.510 ( -1.649 9.043 11.975) 15.096 4.012 ( -8.648 9.080 15.171) 19.682 5.817 ( -3.480 -5.014 -22.210) 23.033 6.073 ( -4.551 1.403 -12.340) 13.227 6.311 ( 0.936 9.635 -6.984) 11.937 8.174 ( -3.027 -11.277 -0.824) 11.705 8.491 ( 7.639 0.580 4.542) 8.906 9.310 ( 5.201 -5.560 11.915) 14.140======================= Grid point 219 (58/84) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.354 ( -3.087 4.139 4.218) 6.668 2.696 ( 3.964 3.238 10.086) 11.311 4.342 ( -7.647 6.510 7.053) 12.272 5.563 ( -6.513 -1.248 -22.177) 23.147 6.038 ( -8.917 -0.647 -8.769) 12.522 6.343 ( 1.324 9.126 -4.294) 10.172 8.076 ( -4.225 -10.149 -1.359) 11.077 8.456 ( 10.077 2.017 4.863) 11.369 9.314 ( 6.032 -4.504 10.329) 12.781======================= Grid point 220 (59/84) =======================q-point: (-0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.427 ( -1.310 -1.840 1.506) 2.715 2.734 ( 9.150 -0.483 7.183) 11.642 4.443 ( 0.937 -1.744 -2.948) 3.551 5.485 ( -13.897 5.238 -14.101) 20.479 6.057 ( -12.258 -2.126 -6.441) 14.010 6.387 ( 0.747 6.581 -2.066) 6.938 8.015 ( -5.136 -6.104 -1.790) 8.176 8.421 ( 11.500 4.716 4.295) 13.151 9.307 ( 6.149 -3.760 8.843) 11.408======================= Grid point 221 (60/84) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.375 ( 1.262 -8.255 -0.216) 8.354 2.645 ( 13.029 -3.274 3.627) 13.915 4.235 ( 9.582 -8.985 -8.868) 15.849 5.646 ( -16.612 9.385 -6.542) 20.170 6.127 ( -15.309 -2.957 -3.646) 16.013 6.428 ( -1.411 2.381 -0.528) 2.818 8.018 ( -5.483 -0.553 -1.646) 5.751 8.404 ( 11.280 7.497 3.495) 13.988 9.284 ( 6.649 -3.213 6.642) 9.932======================= Grid point 222 (61/84) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.207 ( 4.738 -13.531 -0.520) 14.346 2.443 ( 14.897 -7.057 0.341) 16.488 3.853 ( 16.930 -12.597 -6.886) 22.197 5.874 ( -12.420 8.662 -3.356) 15.510 6.270 ( -18.370 -1.716 -0.854) 18.469 6.468 ( -5.503 -1.674 0.259) 5.758 8.085 ( -4.705 3.979 -0.896) 6.227 8.417 ( 8.731 8.785 2.322) 12.601 9.225 ( 8.072 -2.362 3.439) 9.087======================= Grid point 223 (62/84) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( 9.064 -16.335 -0.000) 18.681 2.152 ( 14.845 -12.472 -0.000) 19.389 3.414 ( 24.188 -13.685 -0.000) 27.791 6.050 ( -7.732 5.335 0.000) 9.394 6.427 ( -9.196 -3.362 0.000) 9.791 6.577 ( -18.599 -0.412 0.000) 18.603 8.187 ( -2.552 6.605 0.000) 7.081 8.450 ( 4.294 6.803 0.000) 8.045 9.126 ( 9.401 -0.043 -0.000) 9.401======================= Grid point 230 (63/84) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.908 ( -0.000 6.964 11.563) 13.498 2.074 ( -0.000 18.141 12.749) 22.172 3.805 ( -0.000 1.885 21.122) 21.206 5.874 ( 0.000 -2.513 -25.946) 26.067 5.997 ( 0.000 0.272 -10.616) 10.619 6.097 ( -0.000 8.041 -7.544) 11.025 8.380 ( 0.000 -8.430 0.539) 8.447 8.531 ( -0.000 3.446 1.492) 3.755 9.563 ( -0.000 -7.904 14.344) 16.378======================= Grid point 231 (64/84) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( -3.742 6.207 7.864) 10.695 2.448 ( -3.296 17.020 10.252) 20.140 4.061 ( -2.509 3.293 15.515) 16.058 5.535 ( -0.625 -1.483 -27.207) 27.254 5.909 ( -3.649 -1.320 -7.733) 8.652 6.121 ( 0.773 10.563 -6.250) 12.298 8.279 ( -2.056 -11.774 0.310) 11.956 8.569 ( 4.761 4.395 1.791) 6.722 9.599 ( 3.164 -9.439 12.830) 16.239======================= Grid point 232 (65/84) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( -5.546 3.323 4.466) 7.858 2.745 ( 0.286 11.368 7.972) 13.887 4.302 ( -4.835 4.213 9.953) 11.840 5.243 ( -2.902 -0.009 -23.553) 23.731 5.870 ( -7.429 -2.230 -6.319) 10.004 6.180 ( 1.737 12.391 -4.261) 13.218 8.164 ( -3.559 -13.478 -0.114) 13.941 8.564 ( 9.070 5.286 1.734) 10.640 9.578 ( 4.445 -9.119 10.229) 14.407======================= Grid point 233 (66/84) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.424 ( -5.219 -0.932 1.750) 5.583 2.881 ( 6.277 5.048 5.571) 9.794 4.449 ( -0.622 -0.337 2.346) 2.450 5.110 ( -10.364 5.259 -14.522) 18.600 5.885 ( -10.988 -2.947 -4.412) 12.202 6.265 ( 2.261 12.307 -2.301) 12.722 8.054 ( -4.739 -12.404 -0.574) 13.291 8.527 ( 12.171 6.775 1.515) 14.012 9.529 ( 4.478 -7.590 7.168) 11.360======================= Grid point 234 (67/84) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.446 ( -3.202 -5.734 0.222) 6.571 2.853 ( 11.297 -0.183 2.685) 11.613 4.349 ( 6.754 -6.712 -3.276) 10.069 5.270 ( -16.903 10.118 -4.258) 20.155 5.956 ( -14.085 -3.402 -2.186) 14.653 6.352 ( 1.526 9.195 -0.824) 9.357 7.987 ( -5.868 -7.988 -0.608) 9.930 8.481 ( 13.503 8.666 1.116) 16.083 9.463 ( 4.620 -5.778 3.743) 8.291======================= Grid point 235 (68/84) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( 0.129 -10.194 -0.000) 10.195 2.689 ( 14.202 -4.335 -0.000) 14.849 4.115 ( 11.983 -10.025 -0.000) 15.623 5.571 ( -16.491 10.487 0.000) 19.543 6.084 ( -16.799 -3.194 0.000) 17.100 6.421 ( -1.138 3.773 0.000) 3.941 7.998 ( -6.266 -1.634 0.000) 6.475 8.444 ( 12.516 9.857 0.000) 15.931 9.367 ( 5.933 -4.201 -0.000) 7.270======================= Grid point 244 (69/84) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.133 ( -0.000 3.148 7.529) 8.161 2.328 ( -0.000 17.349 8.704) 19.410 4.197 ( -0.000 0.858 12.824) 12.852 5.231 ( 0.000 -0.358 -25.247) 25.250 5.828 ( 0.000 -1.691 -5.748) 5.992 5.948 ( -0.000 8.213 -5.185) 9.713 8.397 ( 0.000 -9.048 0.775) 9.081 8.558 ( -0.000 4.148 0.787) 4.222 9.868 ( -0.000 -8.276 11.062) 13.815======================= Grid point 245 (70/84) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.262 ( -5.013 1.917 3.896) 6.632 2.638 ( -1.324 17.948 5.764) 18.897 4.352 ( -1.740 1.717 9.970) 10.266 4.964 ( -0.700 -0.176 -20.283) 20.296 5.769 ( -4.181 -2.505 -4.249) 6.466 6.009 ( 1.125 11.739 -3.275) 12.239 8.289 ( -1.867 -12.479 0.433) 12.626 8.593 ( 4.982 5.564 0.405) 7.479 9.848 ( 2.979 -10.475 7.823) 13.409======================= Grid point 246 (71/84) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.374 ( -7.208 -0.435 1.281) 7.334 2.873 ( 2.231 13.305 2.839) 13.786 4.499 ( -1.181 -0.031 7.313) 7.408 4.800 ( -5.502 3.298 -13.340) 14.802 5.770 ( -8.120 -3.137 -2.213) 8.982 6.114 ( 2.247 13.846 -1.416) 14.099 8.164 ( -3.248 -14.183 0.027) 14.551 8.583 ( 9.492 6.909 0.226) 11.742 9.751 ( 3.984 -10.355 3.997) 11.793======================= Grid point 247 (72/84) =======================q-point: (-0.31 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( -6.381 -3.136 0.000) 7.110 2.947 ( 7.442 6.193 0.000) 9.682 4.470 ( 4.407 -5.200 -0.000) 6.817 4.938 ( -14.485 9.506 0.000) 17.326 5.833 ( -11.498 -3.486 0.000) 12.015 6.238 ( 2.672 13.298 0.000) 13.564 8.047 ( -4.650 -12.964 -0.000) 13.773 8.542 ( 12.644 8.175 0.000) 15.056 9.617 ( 3.965 -8.402 -0.000) 9.291======================= Grid point 258 (73/84) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.252 ( -0.000 0.746 2.557) 2.664 2.469 ( -0.000 17.158 3.158) 17.446 4.426 ( -0.000 1.841 7.094) 7.329 4.771 ( 0.000 -1.140 -12.923) 12.973 5.733 ( 0.000 -2.008 -2.170) 2.956 5.864 ( 0.000 8.848 -1.885) 9.047 8.411 ( -0.000 -9.217 0.357) 9.224 8.569 ( 0.000 3.910 0.190) 3.915 10.050 ( 0.000 -8.382 4.139) 9.348======================= Grid point 259 (74/84) =======================q-point: (-0.38 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.306 ( -5.555 0.132 0.000) 5.556 2.707 ( -0.400 18.429 0.000) 18.433 4.535 ( -2.792 3.988 0.000) 4.869 4.651 ( 0.382 -2.563 -0.000) 2.591 5.718 ( -4.367 -2.737 -0.000) 5.154 5.971 ( 1.249 12.316 0.000) 12.379 8.295 ( -1.669 -12.618 -0.000) 12.728 8.596 ( 5.008 5.627 0.000) 7.533 9.942 ( 2.908 -10.700 -0.000) 11.088======================= Grid point 403 (75/84) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.120 ( -0.000 10.567 6.091) 12.197 2.483 ( -0.000 14.056 13.086) 19.205 3.904 ( -0.000 7.031 17.581) 18.935 5.770 ( 0.000 -6.509 -19.520) 20.577 6.023 ( 0.000 1.945 -16.005) 16.122 6.324 ( -0.000 9.559 -6.628) 11.632 8.135 ( 0.000 -10.823 -1.408) 10.914 8.584 ( -0.000 -0.868 5.529) 5.597 9.375 ( -0.000 -5.691 11.467) 12.802======================= Grid point 404 (76/84) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.286 ( -1.987 7.340 2.132) 7.897 2.761 ( 1.459 8.567 12.024) 14.836 4.183 ( -4.328 6.825 11.393) 13.968 5.458 ( -2.276 -5.632 -22.402) 23.211 5.900 ( -2.883 0.995 -11.360) 11.763 6.364 ( 0.440 7.606 -3.606) 8.429 8.006 ( -1.567 -8.975 -1.964) 9.319 8.621 ( 3.646 -1.645 7.169) 8.209 9.422 ( 2.615 -3.558 8.579) 9.648======================= Grid point 405 (77/84) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.379 ( -2.390 2.621 -0.872) 3.653 2.914 ( 5.761 2.761 9.683) 11.600 4.399 ( -3.757 3.618 4.658) 6.993 5.213 ( -7.962 -2.955 -18.305) 20.179 5.843 ( -5.965 0.288 -8.726) 10.573 6.398 ( 0.226 3.064 -1.060) 3.250 7.928 ( -2.354 -3.615 -2.360) 4.917 8.633 ( 6.077 -0.801 7.307) 9.538 9.437 ( 4.511 -1.208 6.217) 7.776======================= Grid point 417 (78/84) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( -0.000 4.808 3.215) 5.784 2.748 ( -0.000 15.762 9.313) 18.308 4.239 ( -0.000 3.002 11.435) 11.822 5.211 ( 0.000 -1.787 -23.977) 24.044 5.783 ( 0.000 -1.677 -6.881) 7.082 6.201 ( 0.000 12.099 -3.922) 12.718 8.122 ( 0.000 -13.086 0.042) 13.086 8.674 ( 0.000 4.718 2.164) 5.191 9.632 ( 0.000 -10.225 9.807) 14.168======================= Grid point 418 (79/84) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( -3.328 1.996 0.025) 3.881 2.990 ( 2.600 10.337 7.256) 12.895 4.400 ( -2.192 2.365 7.748) 8.392 4.953 ( -3.007 -1.077 -18.670) 18.941 5.714 ( -3.616 -1.671 -5.129) 6.494 6.301 ( 0.821 10.950 -1.711) 11.113 7.983 ( -1.444 -11.369 -0.312) 11.465 8.729 ( 4.540 4.790 2.381) 7.016 9.603 ( 1.668 -8.546 6.184) 10.680======================= Grid point 419 (80/84) =======================q-point: (-0.31 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.350 ( -4.162 -1.490 -1.029) 4.539 3.077 ( 7.371 3.035 3.838) 8.847 4.460 ( 2.966 -2.619 0.892) 4.057 4.896 ( -13.261 3.879 -7.365) 15.657 5.710 ( -6.799 -1.467 -2.767) 7.485 6.381 ( 0.914 5.810 -0.358) 5.892 7.896 ( -2.154 -5.587 -0.556) 6.014 8.737 ( 7.662 4.579 1.968) 9.140 9.550 ( 2.759 -4.755 2.812) 6.175======================= Grid point 420 (81/84) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.345 ( -2.140 -4.811 -0.000) 5.266 2.984 ( 10.754 -3.934 -0.000) 11.451 4.340 ( 7.558 -5.421 -0.000) 9.301 5.125 ( -19.931 5.935 0.000) 20.796 5.774 ( -9.419 -1.172 0.000) 9.492 6.400 ( -0.599 -1.776 -0.000) 1.874 7.901 ( -2.302 2.645 0.000) 3.506 8.703 ( 8.504 3.584 -0.000) 9.229 9.494 ( 4.944 -0.189 -0.000) 4.948======================= Grid point 431 (82/84) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.273 ( -0.000 0.977 0.739) 1.225 2.903 ( -0.000 17.150 3.567) 17.517 4.468 ( -0.000 1.403 9.193) 9.299 4.746 ( -0.000 -0.711 -15.100) 15.117 5.675 ( 0.000 -2.611 -2.382) 3.534 6.141 ( 0.000 13.625 -1.263) 13.683 8.127 ( -0.000 -13.830 0.211) 13.832 8.698 ( 0.000 6.733 0.296) 6.740 9.799 ( 0.000 -11.934 3.861) 12.543======================= Grid point 432 (83/84) =======================q-point: (-0.31 -0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.305 ( -3.876 -0.261 0.000) 3.884 3.079 ( 3.212 11.298 0.000) 11.746 4.549 ( 2.914 -2.825 -0.000) 4.058 4.665 ( -7.920 3.681 0.000) 8.734 5.654 ( -3.782 -2.261 0.000) 4.406 6.282 ( 1.009 12.058 0.000) 12.101 7.981 ( -1.278 -11.995 -0.000) 12.063 8.753 ( 4.772 6.827 0.000) 8.329 9.680 ( 1.351 -10.060 -0.000) 10.150======================= Grid point 605 (84/84) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 2.98e-04 0.00e+00 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.294 ( -0.000 0.713 -1.577) 1.730 3.169 ( -0.000 4.216 4.432) 6.117 4.495 ( -0.000 1.407 6.463) 6.614 4.729 ( -0.000 -1.387 -12.747) 12.822 5.632 ( 0.000 -0.589 -2.937) 2.995 6.392 ( 0.000 4.604 -0.133) 4.606 7.873 ( 0.000 -4.677 -0.413) 4.695 8.827 ( 0.000 2.155 2.394) 3.221 9.584 ( 0.000 -3.743 2.291) 4.388=================== 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 1239.417 1239.417 1239.417 0.000 -0.000 -0.000 3/19773 20.0 615.344 615.344 615.344 0.000 -0.000 -0.000 3/19773 30.0 294.606 294.606 294.606 0.000 -0.000 -0.000 3/19773 40.0 153.020 153.020 153.020 0.000 -0.000 -0.000 3/19773 50.0 89.127 89.127 89.127 0.000 -0.000 -0.000 3/19773 60.0 57.183 57.183 57.183 0.000 -0.000 -0.000 3/19773 70.0 39.912 39.912 39.912 0.000 -0.000 -0.000 3/19773 80.0 29.826 29.826 29.826 0.000 -0.000 -0.000 3/19773 90.0 23.493 23.493 23.493 0.000 -0.000 -0.000 3/19773 100.0 19.260 19.260 19.260 0.000 -0.000 -0.000 3/19773 110.0 16.280 16.280 16.280 0.000 -0.000 -0.000 3/19773 120.0 14.089 14.089 14.089 0.000 -0.000 -0.000 3/19773 130.0 12.421 12.421 12.421 0.000 -0.000 -0.000 3/19773 140.0 11.113 11.113 11.113 0.000 -0.000 -0.000 3/19773 150.0 10.062 10.062 10.062 0.000 -0.000 -0.000 3/19773 160.0 9.199 9.199 9.199 0.000 -0.000 -0.000 3/19773 170.0 8.478 8.478 8.478 0.000 -0.000 -0.000 3/19773 180.0 7.867 7.867 7.867 0.000 -0.000 -0.000 3/19773 190.0 7.343 7.343 7.343 0.000 -0.000 -0.000 3/19773 200.0 6.887 6.887 6.887 0.000 -0.000 -0.000 3/19773 210.0 6.487 6.487 6.487 0.000 -0.000 -0.000 3/19773 220.0 6.134 6.134 6.134 0.000 -0.000 -0.000 3/19773 230.0 5.819 5.819 5.819 0.000 -0.000 -0.000 3/19773 240.0 5.536 5.536 5.536 0.000 -0.000 -0.000 3/19773 250.0 5.281 5.281 5.281 0.000 -0.000 -0.000 3/19773 260.0 5.049 5.049 5.049 0.000 -0.000 -0.000 3/19773 270.0 4.838 4.838 4.838 0.000 -0.000 -0.000 3/19773 280.0 4.645 4.645 4.645 0.000 -0.000 -0.000 3/19773 290.0 4.467 4.467 4.467 0.000 -0.000 -0.000 3/19773 300.0 4.302 4.302 4.302 0.000 -0.000 -0.000 3/19773 310.0 4.150 4.150 4.150 0.000 -0.000 -0.000 3/19773 320.0 4.009 4.009 4.009 0.000 -0.000 -0.000 3/19773 330.0 3.877 3.877 3.877 0.000 -0.000 -0.000 3/19773 340.0 3.754 3.754 3.754 0.000 -0.000 -0.000 3/19773 350.0 3.639 3.639 3.639 0.000 -0.000 -0.000 3/19773 360.0 3.531 3.531 3.531 0.000 -0.000 -0.000 3/19773 370.0 3.429 3.429 3.429 0.000 -0.000 -0.000 3/19773 380.0 3.333 3.333 3.333 0.000 -0.000 -0.000 3/19773 390.0 3.243 3.243 3.243 0.000 -0.000 -0.000 3/19773 400.0 3.157 3.157 3.157 0.000 -0.000 -0.000 3/19773 410.0 3.076 3.076 3.076 0.000 -0.000 -0.000 3/19773 420.0 2.999 2.999 2.999 0.000 -0.000 -0.000 3/19773 430.0 2.926 2.926 2.926 0.000 -0.000 -0.000 3/19773 440.0 2.857 2.857 2.857 0.000 -0.000 -0.000 3/19773 450.0 2.791 2.791 2.791 0.000 -0.000 -0.000 3/19773 460.0 2.728 2.728 2.728 0.000 -0.000 -0.000 3/19773 470.0 2.667 2.667 2.667 0.000 -0.000 -0.000 3/19773 480.0 2.610 2.610 2.610 0.000 -0.000 -0.000 3/19773 490.0 2.555 2.555 2.555 0.000 -0.000 -0.000 3/19773 500.0 2.502 2.502 2.502 0.000 -0.000 -0.000 3/19773 510.0 2.451 2.451 2.451 0.000 -0.000 -0.000 3/19773 520.0 2.403 2.403 2.403 0.000 -0.000 -0.000 3/19773 530.0 2.356 2.356 2.356 0.000 -0.000 -0.000 3/19773 540.0 2.311 2.311 2.311 0.000 -0.000 -0.000 3/19773 550.0 2.268 2.268 2.268 0.000 -0.000 -0.000 3/19773 560.0 2.226 2.226 2.226 0.000 -0.000 -0.000 3/19773 570.0 2.186 2.186 2.186 0.000 -0.000 -0.000 3/19773 580.0 2.148 2.148 2.148 0.000 -0.000 -0.000 3/19773 590.0 2.111 2.111 2.111 0.000 -0.000 -0.000 3/19773 600.0 2.075 2.075 2.075 0.000 -0.000 -0.000 3/19773 610.0 2.040 2.040 2.040 0.000 -0.000 -0.000 3/19773 620.0 2.006 2.006 2.006 0.000 -0.000 -0.000 3/19773 630.0 1.974 1.974 1.974 0.000 -0.000 -0.000 3/19773 640.0 1.943 1.943 1.943 0.000 -0.000 -0.000 3/19773 650.0 1.912 1.912 1.912 0.000 -0.000 -0.000 3/19773 660.0 1.883 1.883 1.883 0.000 -0.000 -0.000 3/19773 670.0 1.854 1.854 1.854 0.000 -0.000 -0.000 3/19773 680.0 1.826 1.826 1.826 0.000 -0.000 -0.000 3/19773 690.0 1.800 1.800 1.800 0.000 -0.000 -0.000 3/19773 700.0 1.773 1.773 1.773 0.000 -0.000 -0.000 3/19773 710.0 1.748 1.748 1.748 0.000 -0.000 -0.000 3/19773 720.0 1.723 1.723 1.723 0.000 -0.000 -0.000 3/19773 730.0 1.700 1.700 1.700 0.000 -0.000 -0.000 3/19773 740.0 1.676 1.676 1.676 0.000 -0.000 -0.000 3/19773 750.0 1.654 1.654 1.654 0.000 -0.000 -0.000 3/19773 760.0 1.632 1.632 1.632 0.000 -0.000 -0.000 3/19773 770.0 1.610 1.610 1.610 0.000 -0.000 -0.000 3/19773 780.0 1.589 1.589 1.589 0.000 -0.000 -0.000 3/19773 790.0 1.569 1.569 1.569 0.000 -0.000 -0.000 3/19773 800.0 1.549 1.549 1.549 0.000 -0.000 -0.000 3/19773 810.0 1.530 1.530 1.530 0.000 -0.000 -0.000 3/19773 820.0 1.511 1.511 1.511 0.000 -0.000 -0.000 3/19773 830.0 1.493 1.493 1.493 0.000 -0.000 -0.000 3/19773 840.0 1.475 1.475 1.475 0.000 -0.000 -0.000 3/19773 850.0 1.457 1.457 1.457 0.000 -0.000 -0.000 3/19773 860.0 1.440 1.440 1.440 0.000 -0.000 -0.000 3/19773 870.0 1.423 1.423 1.423 0.000 -0.000 -0.000 3/19773 880.0 1.407 1.407 1.407 0.000 -0.000 -0.000 3/19773 890.0 1.391 1.391 1.391 0.000 -0.000 -0.000 3/19773 900.0 1.376 1.376 1.376 0.000 -0.000 -0.000 3/19773 910.0 1.360 1.360 1.360 0.000 -0.000 -0.000 3/19773 920.0 1.345 1.345 1.345 0.000 -0.000 -0.000 3/19773 930.0 1.331 1.331 1.331 0.000 -0.000 -0.000 3/19773 940.0 1.317 1.317 1.317 0.000 -0.000 -0.000 3/19773 950.0 1.303 1.303 1.303 0.000 -0.000 -0.000 3/19773 960.0 1.289 1.289 1.289 0.000 -0.000 -0.000 3/19773 970.0 1.276 1.276 1.276 0.000 -0.000 -0.000 3/19773 980.0 1.263 1.263 1.263 0.000 -0.000 -0.000 3/19773 990.0 1.250 1.250 1.250 0.000 -0.000 -0.000 3/19773 1000.0 1.237 1.237 1.237 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]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|