# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/07c2c580-48ab-477f-884f-0ea2e17786cc/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 VFeSb / F-43m (216) / materials id 567636](https://mdr.nims.go.jp/datasets/c8aa5222-79ee-4d0d-9567-7c44d1c7814c) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 17:43:18]-------------------------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 2.858045730000000 2.858045730000000 b 2.858045730000000 0.000000000000000 2.858045730000000 c 2.858045730000000 2.858045730000000 0.000000000000000Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 *2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 *3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.716091460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.716091460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.716091460000000Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 3 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 *5 Fe 0.25000000000000 0.75000000000000 0.75000000000000 55.845 > 2 6 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 > 2 7 Fe 0.75000000000000 0.75000000000000 0.25000000000000 55.845 > 2 8 Fe 0.75000000000000 0.25000000000000 0.75000000000000 55.845 > 2 *9 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 3 10 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 3 11 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 3 12 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 11.432182920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.432182920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.432182920000001Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 V 0.00000000000000 0.25000000000000 0.25000000000000 50.941 > 1 10 V 0.50000000000000 0.25000000000000 0.25000000000000 50.941 > 1 11 V 0.00000000000000 0.75000000000000 0.25000000000000 50.941 > 1 12 V 0.50000000000000 0.75000000000000 0.25000000000000 50.941 > 1 13 V 0.00000000000000 0.25000000000000 0.75000000000000 50.941 > 1 14 V 0.50000000000000 0.25000000000000 0.75000000000000 50.941 > 1 15 V 0.00000000000000 0.75000000000000 0.75000000000000 50.941 > 1 16 V 0.50000000000000 0.75000000000000 0.75000000000000 50.941 > 1 17 V 0.25000000000000 0.00000000000000 0.25000000000000 50.941 > 1 18 V 0.75000000000000 0.00000000000000 0.25000000000000 50.941 > 1 19 V 0.25000000000000 0.50000000000000 0.25000000000000 50.941 > 1 20 V 0.75000000000000 0.50000000000000 0.25000000000000 50.941 > 1 21 V 0.25000000000000 0.00000000000000 0.75000000000000 50.941 > 1 22 V 0.75000000000000 0.00000000000000 0.75000000000000 50.941 > 1 23 V 0.25000000000000 0.50000000000000 0.75000000000000 50.941 > 1 24 V 0.75000000000000 0.50000000000000 0.75000000000000 50.941 > 1 25 V 0.25000000000000 0.25000000000000 0.00000000000000 50.941 > 1 26 V 0.75000000000000 0.25000000000000 0.00000000000000 50.941 > 1 27 V 0.25000000000000 0.75000000000000 0.00000000000000 50.941 > 1 28 V 0.75000000000000 0.75000000000000 0.00000000000000 50.941 > 1 29 V 0.25000000000000 0.25000000000000 0.50000000000000 50.941 > 1 30 V 0.75000000000000 0.25000000000000 0.50000000000000 50.941 > 1 31 V 0.25000000000000 0.75000000000000 0.50000000000000 50.941 > 1 32 V 0.75000000000000 0.75000000000000 0.50000000000000 50.941 > 1 *33 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 2 34 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 2 35 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 2 36 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 2 37 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 2 38 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 2 39 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 2 40 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 2 41 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 2 42 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 2 43 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 2 44 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 2 45 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 2 46 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 2 47 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 2 48 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 2 49 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 2 50 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 2 51 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 2 52 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 2 53 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 2 54 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 2 55 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 2 56 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 2 57 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 2 58 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 2 59 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 2 60 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 2 61 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 2 62 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 2 63 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 2 64 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 2 *65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 3 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 3 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 3 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 3 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 3 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 3 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 3 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 3 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 3 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 3 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 3 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 3 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 3 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 3 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 3 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 3 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 3 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 3 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 3 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 3 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 3 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 3 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 3 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 3 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 3 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 3 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 3 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 3 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 3 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 3 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 3 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 31.1026544 0.0000000 0.0000000 0.0000000 31.1026544 0.0000000 0.0000000 0.0000000 31.1026544-------------------------- Born effective charges -------------------------- 1 V 5.3948050 0.0000000 0.0000000 0.0000000 5.3948050 0.0000000 0.0000000 0.0000000 5.3948050 2 Fe -8.1338996 0.0000000 0.0000000 0.0000000 -8.1338996 0.0000000 0.0000000 0.0000000 -8.1338996 3 Sb 2.7390946 0.0000000 0.0000000 0.0000000 2.7390946 0.0000000 0.0000000 0.0000000 2.7390946----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.025Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.030--------------------------------- 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 2026-01-08 17:43:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 17:43:22]-------------------------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 2.858045730000000 2.858045730000000 b 2.858045730000000 0.000000000000000 2.858045730000000 c 2.858045730000000 2.858045730000000 0.000000000000000Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 11.432182920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.432182920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.432182920000001Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 V 0.00000000000000 0.25000000000000 0.25000000000000 50.941 > 1 10 V 0.50000000000000 0.25000000000000 0.25000000000000 50.941 > 1 11 V 0.00000000000000 0.75000000000000 0.25000000000000 50.941 > 1 12 V 0.50000000000000 0.75000000000000 0.25000000000000 50.941 > 1 13 V 0.00000000000000 0.25000000000000 0.75000000000000 50.941 > 1 14 V 0.50000000000000 0.25000000000000 0.75000000000000 50.941 > 1 15 V 0.00000000000000 0.75000000000000 0.75000000000000 50.941 > 1 16 V 0.50000000000000 0.75000000000000 0.75000000000000 50.941 > 1 17 V 0.25000000000000 0.00000000000000 0.25000000000000 50.941 > 1 18 V 0.75000000000000 0.00000000000000 0.25000000000000 50.941 > 1 19 V 0.25000000000000 0.50000000000000 0.25000000000000 50.941 > 1 20 V 0.75000000000000 0.50000000000000 0.25000000000000 50.941 > 1 21 V 0.25000000000000 0.00000000000000 0.75000000000000 50.941 > 1 22 V 0.75000000000000 0.00000000000000 0.75000000000000 50.941 > 1 23 V 0.25000000000000 0.50000000000000 0.75000000000000 50.941 > 1 24 V 0.75000000000000 0.50000000000000 0.75000000000000 50.941 > 1 25 V 0.25000000000000 0.25000000000000 0.00000000000000 50.941 > 1 26 V 0.75000000000000 0.25000000000000 0.00000000000000 50.941 > 1 27 V 0.25000000000000 0.75000000000000 0.00000000000000 50.941 > 1 28 V 0.75000000000000 0.75000000000000 0.00000000000000 50.941 > 1 29 V 0.25000000000000 0.25000000000000 0.50000000000000 50.941 > 1 30 V 0.75000000000000 0.25000000000000 0.50000000000000 50.941 > 1 31 V 0.25000000000000 0.75000000000000 0.50000000000000 50.941 > 1 32 V 0.75000000000000 0.75000000000000 0.50000000000000 50.941 > 1 33 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 33 34 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 33 35 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 33 36 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 33 37 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 33 38 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 33 39 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 33 40 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 33 41 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 33 42 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 33 43 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 33 44 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 33 45 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 33 46 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 33 47 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 33 48 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 33 49 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 33 50 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 33 51 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 33 52 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 33 53 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 33 54 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 33 55 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 33 56 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 33 57 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 33 58 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 33 59 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 33 60 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 33 61 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 33 62 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 33 63 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 33 64 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 33 65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 31.1026544 0.0000000 0.0000000 0.0000000 31.1026544 0.0000000 0.0000000 0.0000000 31.1026544-------------------------- Born effective charges -------------------------- 1 V 5.3948050 0.0000000 0.0000000 0.0000000 5.3948050 0.0000000 0.0000000 0.0000000 5.3948050 2 Fe -8.1338996 0.0000000 0.0000000 0.0000000 -8.1338996 0.0000000 0.0000000 0.0000000 -8.1338996 3 Sb 2.7390946 0.0000000 0.0000000 0.0000000 2.7390946 0.0000000 0.0000000 0.0000000 2.7390946----------------------------------------------------------------------------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: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (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 2026-01-08 17:43:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 17:43:24]-------------------------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 2.858045730000000 2.858045730000000 b 2.858045730000000 0.000000000000000 2.858045730000000 c 2.858045730000000 2.858045730000000 0.000000000000000Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 2 Fe 0.25000000000000 0.25000000000000 0.25000000000000 55.845 3 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760-------------------------------- supercell ---------------------------------Lattice vectors: a 11.432182920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.432182920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.432182920000001Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 V 0.00000000000000 0.25000000000000 0.25000000000000 50.941 > 1 10 V 0.50000000000000 0.25000000000000 0.25000000000000 50.941 > 1 11 V 0.00000000000000 0.75000000000000 0.25000000000000 50.941 > 1 12 V 0.50000000000000 0.75000000000000 0.25000000000000 50.941 > 1 13 V 0.00000000000000 0.25000000000000 0.75000000000000 50.941 > 1 14 V 0.50000000000000 0.25000000000000 0.75000000000000 50.941 > 1 15 V 0.00000000000000 0.75000000000000 0.75000000000000 50.941 > 1 16 V 0.50000000000000 0.75000000000000 0.75000000000000 50.941 > 1 17 V 0.25000000000000 0.00000000000000 0.25000000000000 50.941 > 1 18 V 0.75000000000000 0.00000000000000 0.25000000000000 50.941 > 1 19 V 0.25000000000000 0.50000000000000 0.25000000000000 50.941 > 1 20 V 0.75000000000000 0.50000000000000 0.25000000000000 50.941 > 1 21 V 0.25000000000000 0.00000000000000 0.75000000000000 50.941 > 1 22 V 0.75000000000000 0.00000000000000 0.75000000000000 50.941 > 1 23 V 0.25000000000000 0.50000000000000 0.75000000000000 50.941 > 1 24 V 0.75000000000000 0.50000000000000 0.75000000000000 50.941 > 1 25 V 0.25000000000000 0.25000000000000 0.00000000000000 50.941 > 1 26 V 0.75000000000000 0.25000000000000 0.00000000000000 50.941 > 1 27 V 0.25000000000000 0.75000000000000 0.00000000000000 50.941 > 1 28 V 0.75000000000000 0.75000000000000 0.00000000000000 50.941 > 1 29 V 0.25000000000000 0.25000000000000 0.50000000000000 50.941 > 1 30 V 0.75000000000000 0.25000000000000 0.50000000000000 50.941 > 1 31 V 0.25000000000000 0.75000000000000 0.50000000000000 50.941 > 1 32 V 0.75000000000000 0.75000000000000 0.50000000000000 50.941 > 1 33 Fe 0.12500000000000 0.37500000000000 0.37500000000000 55.845 > 33 34 Fe 0.62500000000000 0.37500000000000 0.37500000000000 55.845 > 33 35 Fe 0.12500000000000 0.87500000000000 0.37500000000000 55.845 > 33 36 Fe 0.62500000000000 0.87500000000000 0.37500000000000 55.845 > 33 37 Fe 0.12500000000000 0.37500000000000 0.87500000000000 55.845 > 33 38 Fe 0.62500000000000 0.37500000000000 0.87500000000000 55.845 > 33 39 Fe 0.12500000000000 0.87500000000000 0.87500000000000 55.845 > 33 40 Fe 0.62500000000000 0.87500000000000 0.87500000000000 55.845 > 33 41 Fe 0.12500000000000 0.12500000000000 0.12500000000000 55.845 > 33 42 Fe 0.62500000000000 0.12500000000000 0.12500000000000 55.845 > 33 43 Fe 0.12500000000000 0.62500000000000 0.12500000000000 55.845 > 33 44 Fe 0.62500000000000 0.62500000000000 0.12500000000000 55.845 > 33 45 Fe 0.12500000000000 0.12500000000000 0.62500000000000 55.845 > 33 46 Fe 0.62500000000000 0.12500000000000 0.62500000000000 55.845 > 33 47 Fe 0.12500000000000 0.62500000000000 0.62500000000000 55.845 > 33 48 Fe 0.62500000000000 0.62500000000000 0.62500000000000 55.845 > 33 49 Fe 0.37500000000000 0.37500000000000 0.12500000000000 55.845 > 33 50 Fe 0.87500000000000 0.37500000000000 0.12500000000000 55.845 > 33 51 Fe 0.37500000000000 0.87500000000000 0.12500000000000 55.845 > 33 52 Fe 0.87500000000000 0.87500000000000 0.12500000000000 55.845 > 33 53 Fe 0.37500000000000 0.37500000000000 0.62500000000000 55.845 > 33 54 Fe 0.87500000000000 0.37500000000000 0.62500000000000 55.845 > 33 55 Fe 0.37500000000000 0.87500000000000 0.62500000000000 55.845 > 33 56 Fe 0.87500000000000 0.87500000000000 0.62500000000000 55.845 > 33 57 Fe 0.37500000000000 0.12500000000000 0.37500000000000 55.845 > 33 58 Fe 0.87500000000000 0.12500000000000 0.37500000000000 55.845 > 33 59 Fe 0.37500000000000 0.62500000000000 0.37500000000000 55.845 > 33 60 Fe 0.87500000000000 0.62500000000000 0.37500000000000 55.845 > 33 61 Fe 0.37500000000000 0.12500000000000 0.87500000000000 55.845 > 33 62 Fe 0.87500000000000 0.12500000000000 0.87500000000000 55.845 > 33 63 Fe 0.37500000000000 0.62500000000000 0.87500000000000 55.845 > 33 64 Fe 0.87500000000000 0.62500000000000 0.87500000000000 55.845 > 33 65 Sb 0.25000000000000 0.00000000000000 0.00000000000000 121.760 > 65 66 Sb 0.75000000000000 0.00000000000000 0.00000000000000 121.760 > 65 67 Sb 0.25000000000000 0.50000000000000 0.00000000000000 121.760 > 65 68 Sb 0.75000000000000 0.50000000000000 0.00000000000000 121.760 > 65 69 Sb 0.25000000000000 0.00000000000000 0.50000000000000 121.760 > 65 70 Sb 0.75000000000000 0.00000000000000 0.50000000000000 121.760 > 65 71 Sb 0.25000000000000 0.50000000000000 0.50000000000000 121.760 > 65 72 Sb 0.75000000000000 0.50000000000000 0.50000000000000 121.760 > 65 73 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 65 74 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 65 75 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 65 76 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 65 77 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 65 78 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 65 79 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 65 80 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 65 81 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 65 82 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 65 83 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 65 84 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 65 85 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 65 86 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 65 87 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 65 88 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 65 89 Sb 0.00000000000000 0.25000000000000 0.00000000000000 121.760 > 65 90 Sb 0.50000000000000 0.25000000000000 0.00000000000000 121.760 > 65 91 Sb 0.00000000000000 0.75000000000000 0.00000000000000 121.760 > 65 92 Sb 0.50000000000000 0.75000000000000 0.00000000000000 121.760 > 65 93 Sb 0.00000000000000 0.25000000000000 0.50000000000000 121.760 > 65 94 Sb 0.50000000000000 0.25000000000000 0.50000000000000 121.760 > 65 95 Sb 0.00000000000000 0.75000000000000 0.50000000000000 121.760 > 65 96 Sb 0.50000000000000 0.75000000000000 0.50000000000000 121.760 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 31.1026544 0.0000000 0.0000000 0.0000000 31.1026544 0.0000000 0.0000000 0.0000000 31.1026544-------------------------- Born effective charges -------------------------- 1 V 5.3948050 0.0000000 0.0000000 0.0000000 5.3948050 0.0000000 0.0000000 0.0000000 5.3948050 2 Fe -8.1338996 0.0000000 0.0000000 0.0000000 -8.1338996 0.0000000 0.0000000 0.0000000 -8.1338996 3 Sb 2.7390946 0.0000000 0.0000000 0.0000000 2.7390946 0.0000000 0.0000000 0.0000000 2.7390946----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx)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 ... [ 15 15 15 ]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: 1.15, Number of G-points: 307, Lambda: 0.67Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/120) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 120Calculating 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 6.720 ( 0.000 0.000 -0.000) 0.000 6.720 ( 0.000 0.000 -0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/120) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.642 ( -18.335 18.335 18.335) 31.757 0.642 ( -18.335 18.335 18.335) 31.757 1.157 ( -32.702 32.702 32.702) 56.642 6.727 ( -0.385 0.385 0.385) 0.667 6.727 ( -0.385 0.385 0.385) 0.667 7.040 ( -0.847 0.847 0.847) 1.467 8.524 ( -0.097 0.097 0.097) 0.169 8.524 ( -0.097 0.097 0.097) 0.169 11.100 ( 1.502 -1.502 -1.502) 2.602======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( -18.131 18.131 18.131) 31.403 1.281 ( -18.131 18.131 18.131) 31.403 2.276 ( -31.070 31.070 31.070) 53.815 6.743 ( -0.488 0.488 0.488) 0.845 6.743 ( -0.488 0.488 0.488) 0.845 7.080 ( -1.367 1.367 1.367) 2.367 8.526 ( 0.044 -0.044 -0.044) 0.077 8.526 ( 0.044 -0.044 -0.044) 0.077 11.018 ( 3.183 -3.183 -3.183) 5.513======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.906 ( -17.493 17.493 17.493) 30.298 1.906 ( -17.493 17.493 17.493) 30.298 3.317 ( -28.226 28.226 28.226) 48.888 6.755 ( -0.095 0.095 0.095) 0.165 6.755 ( -0.095 0.095 0.095) 0.165 7.131 ( -1.446 1.446 1.446) 2.504 8.517 ( 0.501 -0.501 -0.501) 0.868 8.517 ( 0.501 -0.501 -0.501) 0.868 10.875 ( 5.019 -5.019 -5.019) 8.693======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.497 ( -16.133 16.133 16.133) 27.942 2.497 ( -16.133 16.133 16.133) 27.942 4.235 ( -23.994 23.994 23.994) 41.559 6.744 ( 0.797 -0.797 -0.797) 1.381 6.744 ( 0.797 -0.797 -0.797) 1.381 7.180 ( -1.461 1.461 1.461) 2.531 8.489 ( 1.101 -1.101 -1.101) 1.908 8.489 ( 1.101 -1.101 -1.101) 1.908 10.668 ( 6.741 -6.741 -6.741) 11.676======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.022 ( -13.699 13.699 13.699) 23.728 3.022 ( -13.699 13.699 13.699) 23.728 4.976 ( -18.065 18.065 18.065) 31.290 6.698 ( 1.817 -1.817 -1.817) 3.147 6.698 ( 1.817 -1.817 -1.817) 3.147 7.241 ( -2.164 2.164 2.164) 3.748 8.442 ( 1.480 -1.480 -1.480) 2.563 8.442 ( 1.480 -1.480 -1.480) 2.563 10.411 ( 7.778 -7.778 -7.778) 13.472======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.437 ( -9.651 9.651 9.651) 16.717 3.437 ( -9.651 9.651 9.651) 16.717 5.480 ( -10.577 10.577 10.577) 18.319 6.625 ( 2.155 -2.155 -2.155) 3.732 6.625 ( 2.155 -2.155 -2.155) 3.732 7.338 ( -3.259 3.259 3.259) 5.644 8.392 ( 1.295 -1.295 -1.295) 2.242 8.392 ( 1.295 -1.295 -1.295) 2.242 10.145 ( 7.011 -7.011 -7.011) 12.143======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.674 ( -3.578 3.578 3.578) 6.197 3.674 ( -3.578 3.578 3.578) 6.197 5.718 ( -3.259 3.259 3.259) 5.645 6.565 ( 1.021 -1.021 -1.021) 1.768 6.565 ( 1.021 -1.021 -1.021) 1.768 7.440 ( -1.911 1.911 1.911) 3.310 8.359 ( 0.515 -0.515 -0.515) 0.892 8.359 ( 0.515 -0.515 -0.515) 0.892 9.959 ( 3.038 -3.038 -3.038) 5.262======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.554 ( 0.000 -0.000 23.165) 23.165 0.554 ( 0.000 -0.000 23.165) 23.165 1.448 ( 0.000 -0.000 61.242) 61.242 6.790 ( 0.000 -0.000 5.853) 5.853 6.790 ( 0.000 -0.000 5.853) 5.853 6.947 ( -0.000 0.000 -6.540) 6.540 8.507 ( -0.000 0.000 -1.216) 1.216 8.507 ( -0.000 0.000 -1.216) 1.216 11.114 ( -0.000 0.000 -1.076) 1.076======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -14.542 14.542 18.190) 27.456 1.155 ( -20.873 20.873 18.282) 34.722 2.266 ( -10.834 10.834 54.614) 56.722 6.726 ( 3.832 -3.832 -1.237) 5.559 6.860 ( 1.066 -1.066 8.102) 8.241 7.009 ( -4.889 4.889 -0.194) 6.916 8.495 ( -0.415 0.415 -1.802) 1.896 8.514 ( -1.494 1.494 -1.420) 2.546 11.059 ( 2.919 -2.919 -2.190) 4.673======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( -18.101 18.101 14.360) 29.352 1.834 ( -18.075 18.075 19.886) 32.387 3.174 ( -16.973 16.973 43.443) 49.633 6.638 ( 0.078 -0.078 -6.089) 6.090 6.923 ( 2.489 -2.489 9.403) 10.040 7.114 ( -2.326 2.326 3.389) 4.722 8.482 ( -0.482 0.482 -2.410) 2.504 8.530 ( -0.814 0.814 -0.795) 1.400 10.930 ( 4.790 -4.790 -4.372) 8.062======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( -18.665 18.665 11.522) 28.801 2.459 ( -14.961 14.961 20.962) 29.784 4.033 ( -18.619 18.619 31.387) 40.970 6.580 ( -1.966 1.966 -7.570) 8.064 6.955 ( 4.361 -4.361 9.467) 11.298 7.195 ( -0.609 0.609 4.580) 4.660 8.459 ( -0.160 0.160 -2.941) 2.950 8.530 ( 0.547 -0.547 0.145) 0.787 10.735 ( 6.273 -6.273 -6.875) 11.224======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.712 ( -17.617 17.617 8.707) 26.391 3.012 ( -11.692 11.692 19.795) 25.792 4.744 ( -17.500 17.500 17.154) 30.113 6.560 ( -2.331 2.331 -4.037) 5.212 6.933 ( 6.430 -6.430 8.163) 12.220 7.251 ( 0.013 -0.013 4.140) 4.140 8.421 ( 0.264 -0.264 -3.109) 3.131 8.511 ( 1.890 -1.890 1.760) 3.200 10.483 ( 7.226 -7.226 -8.963) 13.593======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.179 ( -14.965 14.965 5.609) 21.894 3.446 ( -7.493 7.493 15.278) 18.593 5.228 ( -14.747 14.747 1.084) 20.883 6.603 ( -0.664 0.664 5.511) 5.591 6.845 ( 7.908 -7.908 5.629) 12.520 7.297 ( -1.210 1.210 1.571) 2.323 8.379 ( 0.377 -0.377 -2.551) 2.606 8.491 ( 2.945 -2.945 4.935) 6.457 10.203 ( 6.851 -6.851 -9.781) 13.767======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.522 ( -10.077 10.077 2.217) 14.423 3.692 ( -2.193 2.193 6.523) 7.223 5.475 ( -11.295 11.295 -9.406) 18.536 6.703 ( 2.975 -2.975 15.122) 15.696 6.708 ( 7.491 -7.491 2.428) 10.869 7.341 ( -3.351 3.351 -3.681) 6.000 8.351 ( 0.002 -0.002 -1.235) 1.235 8.492 ( 4.150 -4.150 9.073) 10.806 9.968 ( 3.574 -3.574 -7.996) 9.460======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.679 ( -2.486 2.486 -1.231) 3.725 3.692 ( 3.260 -3.260 -4.033) 6.125 5.557 ( -6.328 6.328 -11.954) 14.933 6.575 ( 4.266 -4.266 -0.626) 6.066 6.798 ( 5.750 -5.750 18.215) 19.947 7.355 ( -3.186 3.186 -7.207) 8.499 8.354 ( -0.670 0.670 0.347) 1.009 8.494 ( 5.567 -5.567 10.069) 12.781 9.891 ( -2.853 2.853 -2.702) 4.856======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.464 ( 7.827 -7.827 -11.921) 16.268 3.601 ( 6.351 -6.351 -4.180) 9.907 5.468 ( 1.969 -1.969 -13.362) 13.649 6.508 ( -0.405 0.405 -3.054) 3.108 6.852 ( 5.213 -5.213 12.909) 14.866 7.334 ( -0.109 0.109 -2.125) 2.131 8.388 ( -1.268 1.268 1.568) 2.383 8.472 ( 4.604 -4.604 7.325) 9.800 10.027 ( -8.017 8.017 2.649) 11.643======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.072 ( 11.405 -11.405 -15.978) 22.704 3.303 ( 13.608 -13.608 -6.074) 20.181 5.130 ( 12.438 -12.438 -16.112) 23.853 6.514 ( -3.648 3.648 -4.693) 6.974 6.868 ( 2.297 -2.297 5.658) 6.524 7.315 ( 3.604 -3.604 5.405) 7.429 8.443 ( -1.455 1.455 2.090) 2.932 8.463 ( 1.979 -1.979 4.340) 5.165 10.284 ( -9.547 9.547 4.685) 14.291======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.576 ( 14.250 -14.250 -17.100) 26.431 2.850 ( 18.329 -18.329 -6.753) 26.786 4.526 ( 21.642 -21.642 -18.174) 35.596 6.555 ( -4.560 4.560 -5.282) 8.336 6.885 ( 0.669 -0.669 3.159) 3.297 7.278 ( 5.680 -5.680 6.347) 10.237 8.475 ( 0.322 -0.322 1.981) 2.032 8.498 ( -1.102 1.102 1.948) 2.495 10.556 ( -8.811 8.811 4.465) 13.236======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( 16.600 -16.600 -15.692) 28.238 2.309 ( 21.221 -21.221 -6.218) 30.648 3.722 ( 28.678 -28.678 -18.008) 44.375 6.598 ( -4.028 4.028 -4.598) 7.321 6.907 ( 1.177 -1.177 4.088) 4.414 7.195 ( 5.689 -5.689 2.296) 8.367 8.487 ( -0.278 0.278 0.099) 0.405 8.536 ( -0.393 0.393 1.398) 1.505 10.788 ( -7.042 7.042 3.406) 10.525======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.451 ( 18.620 -18.620 -10.899) 28.499 1.728 ( 23.064 -23.064 -4.271) 32.895 2.795 ( 34.189 -34.189 -13.958) 50.324 6.636 ( -2.984 2.984 -2.711) 5.016 6.921 ( 3.559 -3.559 7.248) 8.824 7.076 ( 3.097 -3.097 -4.183) 6.056 8.491 ( -0.541 0.541 -0.860) 1.151 8.549 ( 0.297 -0.297 0.696) 0.813 10.960 ( -4.926 4.926 1.985) 7.244======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 19.888 -19.888 0.000) 28.126 1.147 ( 24.199 -24.199 0.000) 34.222 1.849 ( 38.190 -38.190 0.000) 54.009 6.677 ( -1.906 1.906 0.000) 2.696 6.860 ( 5.815 -5.815 0.000) 8.223 7.014 ( -0.592 0.592 0.000) 0.837 8.499 ( -0.718 0.718 0.000) 1.015 8.541 ( 0.620 -0.620 0.000) 0.876 11.063 ( -2.917 2.917 0.000) 4.125======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 0.000 -0.000 20.617) 20.617 1.068 ( 0.000 -0.000 20.617) 20.617 2.834 ( 0.000 -0.000 56.993) 56.993 6.733 ( -0.000 0.000 -11.346) 11.346 6.979 ( 0.000 -0.000 9.952) 9.952 6.979 ( 0.000 -0.000 9.952) 9.952 8.466 ( -0.000 0.000 -2.244) 2.244 8.466 ( -0.000 0.000 -2.244) 2.244 11.072 ( -0.000 0.000 -2.577) 2.577======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( -10.532 10.532 17.262) 22.800 1.557 ( -19.203 19.203 16.235) 31.640 3.517 ( -3.833 3.833 50.793) 51.081 6.573 ( 1.368 -1.368 -9.957) 10.143 7.087 ( 1.336 -1.336 10.864) 11.027 7.129 ( -1.918 1.918 9.065) 9.462 8.442 ( -0.325 0.325 -2.685) 2.724 8.467 ( -2.166 2.166 -2.515) 3.963 10.989 ( 3.792 -3.792 -3.874) 6.615======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.913 ( -15.100 15.100 13.294) 25.154 2.223 ( -21.595 21.595 13.965) 33.581 4.161 ( -6.121 6.121 37.967) 38.941 6.469 ( -0.886 0.886 -6.191) 6.317 7.162 ( 3.183 -3.183 10.618) 11.533 7.259 ( -0.346 0.346 8.389) 8.403 8.417 ( -0.339 0.339 -3.089) 3.126 8.496 ( -2.373 2.373 -1.938) 3.876 10.811 ( 6.448 -6.448 -5.936) 10.881======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.419 ( -16.371 16.371 9.635) 25.077 2.858 ( -18.720 18.720 13.297) 29.626 4.651 ( -7.372 7.372 18.003) 20.804 6.490 ( -2.885 2.885 2.955) 5.038 7.176 ( 5.593 -5.593 9.075) 12.038 7.338 ( 1.474 -1.474 7.239) 7.533 8.385 ( -0.136 0.136 -3.205) 3.211 8.530 ( -1.561 1.561 0.116) 2.211 10.558 ( 7.958 -7.958 -8.262) 13.961======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( -15.622 15.622 6.123) 22.925 3.379 ( -12.936 12.936 11.122) 21.410 4.928 ( -8.995 8.995 -1.642) 12.827 6.667 ( -3.406 3.406 13.597) 14.425 7.106 ( 8.164 -8.164 6.311) 13.158 7.356 ( 2.994 -2.994 4.606) 6.256 8.352 ( -0.057 0.057 -2.651) 2.652 8.581 ( -0.784 0.784 4.408) 4.545 10.259 ( 8.178 -8.178 -10.122) 15.369======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.276 ( -13.031 13.031 2.715) 18.627 3.684 ( -4.944 4.944 4.206) 8.159 5.088 ( -11.169 11.169 -9.293) 18.326 6.929 ( -2.071 2.071 18.985) 19.209 6.947 ( 9.847 -9.847 2.941) 14.233 7.303 ( 3.655 -3.655 -0.372) 5.182 8.332 ( -0.327 0.327 -1.398) 1.473 8.674 ( 0.404 -0.404 10.141) 10.157 9.963 ( 6.002 -6.002 -10.687) 13.648======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.541 ( -8.107 8.107 -0.452) 11.474 3.706 ( 1.971 -1.971 -5.312) 5.999 5.241 ( -9.997 9.997 -7.976) 16.232 6.735 ( 9.245 -9.245 -0.002) 13.074 7.157 ( 6.849 -6.849 13.138) 16.323 7.213 ( -3.399 3.399 1.968) 5.194 8.337 ( -0.870 0.870 0.014) 1.231 8.762 ( 4.454 -4.454 12.461) 13.962 9.779 ( -0.762 0.762 -8.064) 8.136======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.502 ( 6.574 -6.574 -11.177) 14.538 3.626 ( -0.614 0.614 -2.999) 3.123 5.323 ( -3.596 3.596 -7.152) 8.776 6.543 ( 5.756 -5.756 -1.912) 8.362 7.016 ( 3.799 -3.799 -5.510) 7.696 7.414 ( 0.957 -0.957 17.795) 17.846 8.371 ( -1.458 1.458 1.025) 2.303 8.730 ( 8.249 -8.249 8.631) 14.512 9.836 ( -8.496 8.496 -1.918) 12.168======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.162 ( 10.254 -10.254 -12.714) 19.286 3.496 ( 7.861 -7.861 -4.355) 11.940 5.203 ( 6.502 -6.502 -8.720) 12.672 6.436 ( 0.995 -0.995 -2.868) 3.195 6.894 ( 0.836 -0.836 -5.254) 5.385 7.549 ( 4.650 -4.650 15.762) 17.079 8.425 ( -1.818 1.818 1.413) 2.933 8.627 ( 6.676 -6.676 5.151) 10.755 10.075 ( -11.222 11.222 1.386) 15.930======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.742 ( 13.559 -13.559 -11.095) 22.153 3.176 ( 14.759 -14.759 -4.235) 21.298 4.815 ( 17.006 -17.006 -9.828) 25.981 6.422 ( -2.411 2.411 -2.964) 4.518 6.860 ( -1.704 1.704 -2.751) 3.657 7.556 ( 7.946 -7.946 10.643) 15.477 8.483 ( -1.734 1.734 1.238) 2.746 8.554 ( 3.723 -3.723 3.003) 6.061 10.359 ( -11.068 11.068 1.833) 15.759======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.284 ( 16.423 -16.423 -6.833) 24.210 2.733 ( 19.271 -19.271 -2.761) 27.392 4.210 ( 25.427 -25.427 -7.544) 36.741 6.467 ( -3.731 3.731 -2.012) 5.647 6.894 ( -2.493 2.493 -0.580) 3.573 7.437 ( 9.579 -9.579 4.588) 14.303 8.514 ( 1.891 -1.891 1.042) 2.870 8.530 ( -1.185 1.185 0.697) 1.816 10.620 ( -9.586 9.586 1.246) 13.613======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( 18.491 -18.491 0.000) 26.151 2.232 ( 21.911 -21.911 0.000) 30.987 3.492 ( 31.437 -31.437 0.000) 44.459 6.542 ( -3.678 3.678 0.000) 5.202 6.949 ( -2.176 2.176 0.000) 3.078 7.233 ( 9.564 -9.564 0.000) 13.526 8.489 ( 0.662 -0.662 0.000) 0.937 8.552 ( -0.391 0.391 0.000) 0.553 10.827 ( -7.381 7.381 0.000) 10.438======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( 0.000 -0.000 16.924) 16.924 1.507 ( 0.000 -0.000 16.924) 16.924 4.057 ( 0.000 -0.000 45.915) 45.915 6.466 ( -0.000 0.000 -9.556) 9.556 7.234 ( 0.000 -0.000 11.434) 11.434 7.234 ( 0.000 -0.000 11.434) 11.434 8.406 ( -0.000 0.000 -2.891) 2.891 8.406 ( -0.000 0.000 -2.891) 2.891 10.987 ( -0.000 0.000 -4.831) 4.831======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.794 ( -8.380 8.380 13.931) 18.289 1.903 ( -16.537 16.537 13.204) 26.857 4.523 ( -0.055 0.055 31.532) 31.532 6.404 ( -0.728 0.728 -0.296) 1.071 7.346 ( 1.743 -1.743 10.963) 11.237 7.368 ( -0.057 0.057 10.644) 10.644 8.374 ( -0.214 0.214 -3.059) 3.074 8.402 ( -2.503 2.503 -2.899) 4.575 10.871 ( 4.260 -4.260 -6.390) 8.782======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.189 ( -12.833 12.833 10.196) 20.817 2.497 ( -21.633 21.633 9.585) 32.060 4.760 ( 0.408 -0.408 9.926) 9.943 6.522 ( -2.204 2.204 14.321) 14.656 7.398 ( 4.134 -4.134 9.309) 10.992 7.472 ( 1.355 -1.355 9.294) 9.489 8.344 ( -0.248 0.248 -3.019) 3.039 8.450 ( -3.889 3.889 -1.842) 5.800 10.648 ( 7.396 -7.396 -8.189) 13.283======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.608 ( -14.318 14.318 6.550) 21.282 3.086 ( -19.886 19.886 6.428) 28.848 4.781 ( -1.321 1.321 -5.239) 5.563 6.797 ( -2.244 2.244 21.613) 21.845 7.361 ( 7.107 -7.107 6.479) 11.958 7.513 ( 3.687 -3.687 7.469) 9.108 8.317 ( -0.305 0.305 -2.413) 2.451 8.547 ( -4.803 4.803 1.499) 6.956 10.348 ( 9.026 -9.026 -9.821) 16.106======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.995 ( -13.720 13.720 3.245) 19.673 3.518 ( -12.069 12.069 0.951) 17.095 4.774 ( -6.610 6.610 -8.815) 12.849 7.086 ( -1.410 1.410 18.739) 18.845 7.217 ( 9.940 -9.940 3.100) 14.394 7.475 ( 6.053 -6.053 6.657) 10.845 8.305 ( -0.551 0.551 -1.245) 1.468 8.714 ( -5.312 5.312 6.616) 10.010 10.013 ( 8.886 -8.886 -10.850) 16.602======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.311 ( -11.201 11.201 0.453) 15.846 3.638 ( -1.830 1.830 -6.950) 7.417 4.915 ( -11.565 11.565 -4.842) 17.057 6.983 ( 11.389 -11.389 0.331) 16.109 7.194 ( 3.657 -3.657 0.069) 5.173 7.494 ( 3.008 -3.008 19.613) 20.069 8.315 ( -0.951 0.951 -0.087) 1.348 8.922 ( -3.058 3.058 10.072) 10.961 9.710 ( 5.174 -5.174 -10.802) 13.047======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.499 ( 3.972 -3.972 -10.436) 11.852 3.514 ( -6.380 6.380 -1.575) 9.159 5.128 ( -8.821 8.821 -2.332) 12.690 6.718 ( 10.337 -10.337 -1.168) 14.665 7.030 ( 5.409 -5.409 -5.889) 9.653 7.694 ( 1.882 -1.882 20.657) 20.828 8.347 ( -1.435 1.435 0.623) 2.124 9.001 ( 6.086 -6.086 6.546) 10.813 9.609 ( -6.241 6.241 -5.752) 10.535======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.242 ( 7.688 -7.688 -9.426) 14.390 3.558 ( 0.780 -0.780 -2.444) 2.682 5.218 ( -0.343 0.343 -2.400) 2.448 6.499 ( 6.580 -6.580 -1.542) 9.432 6.858 ( 2.804 -2.804 -5.588) 6.852 7.843 ( 4.109 -4.109 15.590) 16.638 8.394 ( -1.868 1.868 0.808) 2.762 8.855 ( 8.510 -8.510 2.011) 12.201 9.806 ( -11.794 11.794 -0.617) 16.691======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.933 ( 11.060 -11.060 -5.634) 16.625 3.419 ( 8.731 -8.731 -1.860) 12.486 5.069 ( 10.330 -10.330 -2.789) 14.872 6.387 ( 1.717 -1.717 -1.154) 2.688 6.788 ( -0.942 0.942 -2.653) 2.969 7.846 ( 7.254 -7.254 7.520) 12.719 8.449 ( -2.044 2.044 0.552) 2.942 8.700 ( 6.219 -6.219 1.273) 8.887 10.093 ( -12.466 12.466 0.281) 17.632======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.604 ( 14.139 -14.139 0.000) 19.996 3.124 ( 15.186 -15.186 0.000) 21.476 4.698 ( 19.290 -19.290 0.000) 27.280 6.386 ( -1.970 1.970 0.000) 2.786 6.822 ( -2.770 2.770 0.000) 3.917 7.692 ( 9.318 -9.318 0.000) 13.177 8.498 ( -1.810 1.810 0.000) 2.560 8.590 ( 3.967 -3.967 0.000) 5.610 10.378 ( -11.559 11.559 0.000) 16.347======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.854 ( 0.000 -0.000 12.742) 12.742 1.854 ( 0.000 -0.000 12.742) 12.742 4.797 ( 0.000 -0.000 12.829) 12.829 6.473 ( 0.000 -0.000 15.157) 15.157 7.493 ( 0.000 -0.000 10.408) 10.408 7.493 ( 0.000 -0.000 10.408) 10.408 8.336 ( -0.000 0.000 -2.931) 2.931 8.336 ( -0.000 0.000 -2.931) 2.931 10.840 ( -0.000 0.000 -7.959) 7.959======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.074 ( -6.950 6.950 10.012) 14.030 2.168 ( -14.352 14.352 9.500) 22.411 4.819 ( 1.268 -1.268 -4.642) 4.976 6.743 ( -0.271 0.271 28.164) 28.166 7.581 ( 2.297 -2.297 8.814) 9.394 7.603 ( 0.463 -0.463 9.205) 9.228 8.305 ( -0.156 0.156 -2.637) 2.646 8.338 ( -2.905 2.905 -2.429) 4.772 10.685 ( 4.304 -4.304 -9.685) 11.438======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.386 ( -11.022 11.022 6.733) 16.980 2.673 ( -20.004 20.004 5.642) 28.847 4.685 ( 0.878 -0.878 -11.727) 11.792 7.080 ( 0.992 -0.992 28.874) 28.908 7.581 ( 5.317 -5.317 6.141) 9.708 7.677 ( 2.204 -2.204 8.226) 8.797 8.284 ( -0.342 0.342 -1.918) 1.979 8.422 ( -5.810 5.810 -0.215) 8.219 10.424 ( 7.405 -7.405 -11.017) 15.200======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.726 ( -12.563 12.563 3.662) 18.140 3.170 ( -17.738 17.738 1.169) 25.112 4.555 ( -2.521 2.521 -11.486) 12.027 7.337 ( 2.778 -2.778 21.076) 21.439 7.471 ( 8.643 -8.643 2.996) 12.584 7.689 ( 4.389 -4.389 8.379) 10.428 8.279 ( -0.624 0.624 -0.851) 1.226 8.609 ( -8.085 8.085 3.998) 12.112 10.099 ( 8.905 -8.905 -11.456) 17.025======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.045 ( -12.134 12.134 1.215) 17.203 3.456 ( -7.775 7.775 -4.965) 12.064 4.594 ( -10.187 10.187 -5.945) 15.585 7.256 ( 11.283 -11.283 0.556) 15.966 7.369 ( 7.955 -7.955 5.248) 12.414 7.757 ( 1.427 -1.427 16.508) 16.631 8.292 ( -0.925 0.925 -0.008) 1.308 8.866 ( -8.326 8.326 5.821) 13.136 9.760 ( 8.688 -8.688 -10.479) 16.149======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.309 ( -9.823 9.823 -0.353) 13.897 3.449 ( 0.701 -0.701 -7.406) 7.473 4.846 ( -13.263 13.263 -1.623) 18.827 6.976 ( 12.251 -12.251 -0.595) 17.336 7.169 ( 9.802 -9.802 -1.073) 13.903 7.944 ( 0.429 -0.429 16.576) 16.587 8.320 ( -1.274 1.274 0.364) 1.838 9.088 ( -4.372 4.372 2.982) 6.865 9.490 ( 3.736 -3.736 -6.730) 8.556======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.305 ( 4.874 -4.874 -4.871) 8.440 3.483 ( -5.334 5.334 -0.809) 7.587 5.101 ( -8.484 8.484 -0.426) 12.005 6.694 ( 10.793 -10.793 -0.635) 15.277 6.934 ( 7.822 -7.822 -2.104) 11.261 8.076 ( 2.415 -2.415 10.113) 10.674 8.359 ( -1.668 1.668 0.333) 2.382 9.041 ( 6.576 -6.576 -1.565) 9.431 9.541 ( -9.407 9.407 -0.523) 13.314======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.124 ( 8.035 -8.035 0.000) 11.364 3.527 ( 1.306 -1.306 0.000) 1.847 5.192 ( 0.872 -0.872 0.000) 1.233 6.480 ( 6.829 -6.829 0.000) 9.658 6.790 ( 3.027 -3.027 0.000) 4.280 8.044 ( 5.360 -5.360 0.000) 7.580 8.404 ( -1.983 1.983 0.000) 2.805 8.864 ( 7.260 -7.260 0.000) 10.267 9.801 ( -12.322 12.322 0.000) 17.426======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.103 ( 0.000 -0.000 8.652) 8.652 2.103 ( 0.000 -0.000 8.652) 8.652 4.721 ( -0.000 0.000 -13.285) 13.285 7.124 ( 0.000 -0.000 35.016) 35.016 7.704 ( 0.000 -0.000 7.462) 7.462 7.704 ( 0.000 -0.000 7.462) 7.462 8.276 ( -0.000 0.000 -2.087) 2.087 8.276 ( -0.000 0.000 -2.087) 2.087 10.611 ( -0.000 0.000 -11.683) 11.683======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.263 ( -5.906 5.906 6.292) 10.457 2.347 ( -12.600 12.600 5.924) 18.778 4.542 ( 0.496 -0.496 -15.058) 15.075 7.489 ( 3.353 -3.353 30.997) 31.358 7.746 ( 2.966 -2.966 5.200) 6.681 7.794 ( -0.383 0.383 7.916) 7.935 8.258 ( -0.228 0.228 -1.271) 1.311 8.300 ( -3.828 3.828 -0.479) 5.434 10.418 ( 3.923 -3.923 -13.132) 14.256======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( -9.659 9.659 3.685) 14.148 2.767 ( -17.734 17.734 2.594) 25.213 4.375 ( -0.769 0.769 -12.710) 12.756 7.664 ( 4.719 -4.719 16.379) 17.686 7.682 ( 6.438 -6.438 2.588) 9.466 7.879 ( 3.215 -3.215 10.765) 11.686 8.258 ( -0.539 0.539 -0.374) 0.850 8.469 ( -7.897 7.897 5.355) 12.385 10.138 ( 6.501 -6.501 -13.179) 16.069======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.785 ( -11.325 11.325 1.537) 16.090 3.165 ( -13.987 13.987 -1.051) 19.808 4.324 ( -5.905 5.905 -7.371) 11.139 7.510 ( 9.683 -9.683 0.676) 13.710 7.640 ( 8.606 -8.606 5.601) 13.398 7.946 ( 0.976 -0.976 11.486) 11.569 8.273 ( -0.804 0.804 0.113) 1.142 8.736 ( -7.893 7.893 6.607) 12.971 9.829 ( 7.469 -7.469 -10.815) 15.118======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.061 ( -11.204 11.204 0.250) 15.846 3.351 ( -4.365 4.365 -2.864) 6.805 4.502 ( -13.323 13.323 -1.948) 18.942 7.258 ( 11.935 -11.935 -0.123) 16.880 7.430 ( 11.736 -11.736 1.033) 16.630 8.082 ( -1.465 1.465 8.638) 8.883 8.296 ( -1.056 1.056 0.176) 1.504 8.961 ( -6.777 6.777 2.027) 9.796 9.562 ( 6.828 -6.828 -5.261) 10.997======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.304 ( -9.301 9.301 0.000) 13.154 3.355 ( 1.608 -1.608 0.000) 2.274 4.827 ( -13.975 13.975 0.000) 19.763 6.967 ( 12.509 -12.509 0.000) 17.691 7.156 ( 11.472 -11.472 0.000) 16.223 8.164 ( -0.266 0.266 0.000) 0.377 8.326 ( -1.357 1.357 0.000) 1.920 9.088 ( -2.386 2.386 0.000) 3.375 9.425 ( 1.056 -1.056 0.000) 1.493======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.260 ( 0.000 -0.000 4.950) 4.950 2.260 ( 0.000 -0.000 4.950) 4.950 4.373 ( -0.000 0.000 -14.204) 14.204 7.833 ( 0.000 -0.000 3.611) 3.611 7.833 ( 0.000 -0.000 3.611) 3.611 7.931 ( 0.000 -0.000 32.073) 32.073 8.245 ( -0.000 0.000 -0.543) 0.543 8.245 ( -0.000 0.000 -0.543) 0.543 10.300 ( -0.000 0.000 -14.588) 14.588======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.370 ( -5.231 5.231 3.001) 7.982 2.448 ( -11.388 11.388 2.804) 16.348 4.227 ( -0.192 0.192 -10.475) 10.479 7.825 ( 3.497 -3.497 1.807) 5.265 7.848 ( 1.513 -1.513 3.627) 4.211 8.129 ( 5.423 -5.423 10.604) 13.086 8.246 ( -0.314 0.314 0.017) 0.444 8.399 ( -6.396 6.396 13.430) 16.192 10.092 ( 3.205 -3.205 -13.725) 14.454======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.562 ( -8.905 8.905 1.157) 12.647 2.803 ( -15.995 15.995 0.683) 22.630 4.157 ( -2.122 2.122 -5.127) 5.941 7.714 ( 7.030 -7.030 0.522) 9.955 7.837 ( 3.476 -3.476 2.451) 5.493 8.089 ( 3.729 -3.729 4.106) 6.684 8.258 ( -0.594 0.594 0.136) 0.850 8.677 ( -5.166 5.166 8.964) 11.564 9.858 ( 5.087 -5.087 -8.631) 11.236======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.802 ( -10.872 10.872 0.000) 15.376 3.148 ( -12.101 12.101 0.000) 17.114 4.235 ( -7.616 7.616 0.000) 10.771 7.516 ( 10.020 -10.020 0.000) 14.171 7.696 ( 9.600 -9.600 0.000) 13.577 8.090 ( -1.125 1.125 0.000) 1.591 8.275 ( -0.829 0.829 0.000) 1.172 8.843 ( -5.109 5.109 0.000) 7.225 9.676 ( 6.039 -6.039 0.000) 8.541======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.336 ( 0.000 -0.000 1.605) 1.605 2.336 ( 0.000 -0.000 1.605) 1.605 4.129 ( -0.000 0.000 -5.744) 5.744 7.882 ( 0.000 -0.000 0.830) 0.830 7.882 ( 0.000 -0.000 0.830) 0.830 8.243 ( 0.000 -0.000 0.144) 0.144 8.243 ( 0.000 -0.000 0.144) 0.144 8.526 ( 0.000 -0.000 16.039) 16.039 9.985 ( -0.000 0.000 -9.845) 9.845======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( -4.993 4.993 0.000) 7.061 2.481 ( -10.950 10.950 0.000) 15.486 4.099 ( -0.451 0.451 0.000) 0.638 7.843 ( 3.663 -3.663 0.000) 5.180 7.884 ( 0.341 -0.341 0.000) 0.482 8.201 ( 3.447 -3.447 0.000) 4.875 8.248 ( -0.315 0.315 0.000) 0.446 8.656 ( -2.550 2.550 0.000) 3.606 9.892 ( 2.668 -2.668 0.000) 3.773======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 0.000 20.169 17.132) 26.463 1.573 ( 0.000 32.437 16.080) 36.204 2.970 ( 0.000 12.779 51.340) 52.907 6.633 ( -0.000 -5.054 -4.917) 7.051 7.001 ( 0.000 -0.556 2.980) 3.031 7.050 ( 0.000 5.730 9.645) 11.219 8.474 ( -0.000 0.569 -1.456) 1.564 8.517 ( 0.000 2.997 -2.362) 3.816 10.990 ( -0.000 -6.125 -3.515) 7.062======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( -8.022 20.725 14.079) 26.308 2.177 ( -7.659 28.315 16.421) 33.616 3.722 ( -7.153 14.659 41.328) 44.430 6.531 ( -1.409 -1.997 -6.464) 6.910 7.003 ( 0.392 -5.388 5.091) 7.423 7.237 ( 2.209 7.033 9.636) 12.133 8.468 ( 0.724 1.727 -1.601) 2.463 8.523 ( -0.751 1.838 -2.062) 2.862 10.837 ( 2.281 -8.549 -5.686) 10.518======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.337 ( -12.878 19.430 10.707) 25.651 2.764 ( -8.658 21.623 17.227) 28.970 4.404 ( -10.645 15.078 26.456) 32.258 6.480 ( -3.157 -0.673 -3.591) 4.829 6.985 ( -1.053 -8.563 5.163) 10.054 7.373 ( 7.564 7.222 8.802) 13.669 8.452 ( 2.026 2.489 -2.756) 4.230 8.530 ( -0.273 0.351 0.198) 0.486 10.611 ( 3.666 -10.170 -8.061) 13.485======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.819 ( -14.794 17.116 7.095) 23.710 3.265 ( -7.346 13.934 16.035) 22.477 4.908 ( -11.370 14.281 7.961) 19.915 6.515 ( -4.311 -2.377 5.279) 7.218 6.952 ( -1.289 -7.765 3.667) 8.683 7.426 ( 11.593 5.588 6.455) 14.397 8.417 ( 2.319 2.143 -3.230) 4.517 8.549 ( 1.665 0.601 3.795) 4.187 10.335 ( 4.231 -10.744 -9.942) 15.237======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.231 ( -14.160 13.715 2.988) 19.938 3.609 ( -4.285 5.275 11.094) 13.010 5.193 ( -10.904 12.000 -6.503) 17.470 6.619 ( -3.570 -8.691 13.076) 16.102 6.945 ( 0.514 0.467 3.240) 3.314 7.383 ( 11.650 2.003 2.182) 12.021 8.378 ( 1.899 1.311 -2.448) 3.364 8.602 ( 4.305 2.204 8.493) 9.773 10.048 ( 3.115 -9.432 -10.478) 14.438======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.511 ( -10.705 7.138 -2.851) 13.179 3.740 ( 0.207 -0.934 4.173) 4.281 5.316 ( -10.749 5.251 -10.764) 16.092 6.664 ( 0.659 -6.473 7.808) 10.164 7.035 ( 7.510 4.565 12.355) 15.161 7.273 ( 3.568 -1.387 -4.326) 5.776 8.352 ( 0.787 0.427 -0.862) 1.243 8.677 ( 8.267 1.749 11.180) 14.014 9.839 ( -1.574 -4.259 -7.994) 9.193======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.720 ( 0.000 16.499 13.781) 21.497 1.935 ( 0.000 30.562 14.705) 33.916 4.093 ( 0.000 3.623 42.387) 42.541 6.457 ( -0.000 -0.558 -7.234) 7.255 7.157 ( 0.000 -6.388 9.140) 11.151 7.301 ( 0.000 5.524 11.243) 12.527 8.432 ( 0.000 2.170 -2.102) 3.021 8.445 ( -0.000 2.844 -3.493) 4.504 10.890 ( -0.000 -7.895 -5.285) 9.500======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.110 ( -8.216 17.548 9.877) 21.748 2.519 ( -8.207 30.863 12.974) 34.471 4.547 ( -2.000 2.965 25.271) 25.523 6.433 ( -1.468 1.494 2.053) 2.933 7.165 ( -1.584 -11.078 8.106) 13.818 7.476 ( 4.680 6.842 10.264) 13.193 8.410 ( 2.092 2.643 -3.183) 4.636 8.476 ( -2.815 3.456 -1.762) 4.793 10.688 ( 2.944 -10.831 -7.168) 13.318======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.531 ( -13.423 16.131 6.083) 21.849 3.103 ( -8.980 25.729 11.771) 29.685 4.785 ( -3.596 3.944 4.111) 6.737 6.581 ( -3.044 2.161 14.224) 14.706 7.122 ( -2.502 -14.721 6.080) 16.123 7.575 ( 10.298 6.225 8.052) 14.479 8.379 ( 2.006 2.426 -3.016) 4.359 8.545 ( -2.254 4.304 1.071) 4.975 10.412 ( 4.645 -12.270 -9.084) 15.958======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.924 ( -15.816 13.058 2.157) 20.623 3.561 ( -4.747 16.342 8.892) 19.201 4.874 ( -6.745 7.914 -8.224) 13.257 6.844 ( -3.117 -0.168 20.367) 20.605 7.023 ( -2.427 -14.689 2.232) 15.054 7.560 ( 14.848 3.500 4.917) 16.028 8.354 ( 1.978 2.299 -1.808) 3.531 8.663 ( -1.493 5.466 5.850) 8.144 10.096 ( 4.902 -11.981 -10.516) 16.678======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.233 ( -15.846 7.415 -2.496) 17.672 3.772 ( 2.585 6.690 2.521) 7.602 4.981 ( -10.452 10.138 -8.640) 16.931 6.864 ( 0.192 -14.594 1.612) 14.684 7.124 ( -3.167 1.606 14.625) 15.050 7.442 ( 16.500 0.236 4.518) 17.109 8.346 ( 1.710 1.976 -0.221) 2.623 8.831 ( 0.794 4.825 10.309) 11.410 9.799 ( 2.228 -8.562 -10.776) 13.943======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.363 ( -12.015 -3.548 -9.027) 15.441 3.776 ( 7.698 5.621 -0.613) 9.552 5.108 ( -11.382 2.149 -6.093) 13.088 6.721 ( 3.519 -4.679 -1.764) 6.115 7.160 ( 9.787 -1.262 -3.767) 10.563 7.454 ( 3.706 -0.894 20.138) 20.495 8.355 ( 0.737 1.347 1.008) 1.837 8.927 ( 7.282 -2.648 8.892) 11.795 9.663 ( -5.962 2.098 -6.622) 9.154======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.223 ( -3.939 -12.520 -12.568) 18.172 3.719 ( 10.414 2.626 -1.566) 10.854 5.124 ( -10.279 -9.504 -5.592) 15.075 6.640 ( 10.299 7.151 -1.982) 12.694 6.960 ( 7.586 -2.313 -6.005) 9.947 7.635 ( 2.647 -2.899 18.378) 18.792 8.382 ( -0.863 0.507 1.519) 1.819 8.820 ( 9.026 -8.025 3.363) 12.537 9.819 ( -10.681 11.093 -0.137) 15.399======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.919 ( 2.040 -16.535 -11.054) 19.994 3.517 ( 14.530 -7.974 -3.119) 16.865 5.002 ( -2.874 -13.820 -5.378) 15.105 6.549 ( 14.979 6.280 -2.253) 16.397 6.859 ( 0.737 4.478 -4.286) 6.243 7.721 ( 5.813 -5.991 12.982) 15.434 8.421 ( -2.550 -0.366 1.490) 2.976 8.669 ( 5.593 -6.818 1.368) 8.924 10.104 ( -10.699 13.469 1.600) 17.276======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 6.679 -19.189 -6.598) 21.362 3.137 ( 16.199 -19.101 -3.042) 25.229 4.727 ( 14.101 -13.372 -3.967) 19.834 6.441 ( 5.334 1.820 -1.728) 5.895 6.900 ( 2.216 9.484 -1.660) 9.879 7.659 ( 9.004 -8.375 6.019) 13.691 8.465 ( -3.423 -1.088 1.362) 3.841 8.567 ( 2.173 -4.806 0.105) 5.276 10.399 ( -9.418 13.332 1.293) 16.374======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 10.824 -20.687 0.000) 23.347 2.655 ( 15.959 -26.922 0.000) 31.296 4.276 ( 31.255 -13.373 -0.000) 33.996 6.440 ( -3.368 1.255 0.000) 3.594 6.966 ( 3.657 8.744 -0.000) 9.478 7.474 ( 10.574 -8.868 -0.000) 13.800 8.499 ( -0.923 -2.955 0.000) 3.096 8.504 ( -2.215 -2.061 0.000) 3.026 10.653 ( -7.585 11.598 -0.000) 13.858======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( 0.000 11.809 10.177) 15.590 2.244 ( 0.000 29.349 11.582) 31.552 4.768 ( 0.000 -2.051 11.541) 11.722 6.495 ( 0.000 1.750 14.785) 14.888 7.382 ( 0.000 -9.305 9.543) 13.328 7.554 ( 0.000 4.994 10.115) 11.280 8.363 ( -0.000 2.062 -3.302) 3.893 8.380 ( 0.000 3.708 -2.290) 4.359 10.737 ( -0.000 -8.536 -7.971) 11.680======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.297 ( -9.248 12.446 6.270) 16.725 2.777 ( -6.193 32.722 9.077) 34.518 4.769 ( -0.088 -2.401 -4.604) 5.193 6.759 ( -0.877 1.146 24.345) 24.387 7.355 ( -1.525 -14.377 7.819) 16.437 7.695 ( 5.530 5.642 8.240) 11.415 8.339 ( 1.723 2.493 -2.503) 3.931 8.443 ( -3.586 6.004 -0.983) 7.062 10.496 ( 3.329 -11.504 -9.495) 15.283======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.629 ( -14.888 10.620 2.562) 18.466 3.312 ( -5.373 29.697 6.149) 30.799 4.669 ( -2.733 0.307 -10.672) 11.021 7.053 ( -1.229 -1.423 21.278) 21.361 7.266 ( -1.334 -17.526 7.433) 19.084 7.735 ( 11.249 3.778 5.677) 13.155 8.330 ( 2.148 3.270 -0.903) 4.016 8.585 ( -5.378 8.089 2.475) 10.024 10.183 ( 5.241 -12.765 -10.559) 17.376======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.932 ( -17.583 6.438 -1.184) 18.762 3.672 ( 2.716 19.855 0.867) 20.058 4.660 ( -9.328 7.472 -8.183) 14.484 7.046 ( -1.940 -19.089 0.308) 19.190 7.332 ( 2.538 -2.340 17.594) 17.930 7.674 ( 12.955 0.923 6.465) 14.508 8.342 ( 2.991 3.908 0.735) 4.976 8.807 ( -6.254 8.919 6.034) 12.453 9.846 ( 5.469 -12.144 -10.777) 17.132======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.133 ( -17.139 -1.509 -5.418) 18.038 3.753 ( 9.975 12.829 -2.784) 16.487 4.847 ( -13.029 9.383 -3.107) 16.354 6.826 ( -0.922 -16.914 -2.737) 17.159 7.320 ( 15.311 -1.156 1.979) 15.482 7.723 ( 2.192 -1.353 17.171) 17.363 8.365 ( 3.265 3.718 1.697) 5.231 9.039 ( -3.257 5.361 6.369) 8.940 9.558 ( 1.612 -6.732 -9.273) 11.572======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.147 ( -11.370 -10.768 -8.083) 17.622 3.744 ( 11.503 11.712 -1.469) 16.481 5.024 ( -12.273 -1.641 -1.728) 12.502 6.651 ( 0.858 -5.912 -3.088) 6.725 7.095 ( 18.394 -1.355 -1.789) 18.531 7.890 ( 0.043 -3.103 15.496) 15.804 8.390 ( 2.388 2.667 1.750) 3.985 9.032 ( 5.822 -8.384 -0.273) 10.211 9.562 ( -8.946 9.763 -1.631) 13.342======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.995 ( -4.283 -15.496 -5.626) 17.033 3.687 ( 13.622 3.938 -0.878) 14.207 5.045 ( -10.123 -13.093 -1.535) 16.622 6.597 ( 8.094 7.517 -1.228) 11.114 6.861 ( 11.998 -1.812 -2.162) 12.325 7.971 ( 2.856 -5.461 8.574) 10.559 8.412 ( 0.122 1.243 0.821) 1.495 8.840 ( 5.391 -9.738 -0.703) 11.153 9.824 ( -10.618 14.293 0.310) 17.808======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.780 ( 1.463 -17.936 0.000) 17.995 3.479 ( 15.852 -8.881 -0.000) 18.170 4.940 ( -1.407 -14.669 0.000) 14.737 6.521 ( 15.718 5.456 -0.000) 16.638 6.805 ( 0.422 5.790 -0.000) 5.805 7.886 ( 6.804 -7.574 0.000) 10.181 8.439 ( -2.381 0.305 0.000) 2.401 8.680 ( 3.587 -8.098 0.000) 8.857 10.123 ( -10.377 14.870 -0.000) 18.132======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.196 ( 0.000 7.685 6.725) 10.212 2.471 ( 0.000 28.494 7.816) 29.546 4.696 ( -0.000 -2.077 -12.456) 12.628 7.093 ( 0.000 -2.257 31.228) 31.310 7.585 ( -0.000 -10.323 7.651) 12.849 7.761 ( 0.000 4.392 7.618) 8.794 8.300 ( 0.000 2.086 -1.978) 2.875 8.334 ( 0.000 5.022 -1.359) 5.203 10.513 ( -0.000 -8.235 -11.284) 13.969======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( -9.837 7.666 3.370) 12.919 2.943 ( -3.660 33.508 5.233) 34.111 4.519 ( -0.725 -1.450 -13.545) 13.641 7.357 ( 0.047 -8.397 20.989) 22.607 7.533 ( -0.143 -12.657 8.793) 15.412 7.865 ( 6.193 4.010 7.275) 10.362 8.305 ( 1.815 3.829 -0.444) 4.260 8.443 ( -5.224 8.066 1.596) 9.742 10.243 ( 3.200 -10.776 -12.120) 16.530======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.660 ( -15.787 5.310 0.359) 16.660 3.399 ( 0.100 31.013 1.714) 31.060 4.409 ( -5.480 2.606 -9.990) 11.688 7.292 ( -0.797 -21.517 3.253) 21.776 7.583 ( 1.761 -4.896 12.133) 13.202 7.882 ( 10.845 1.922 8.903) 14.163 8.337 ( 3.428 5.715 1.257) 6.782 8.667 ( -8.312 9.007 4.723) 13.135 9.922 ( 4.849 -11.640 -11.533) 17.088======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( -18.325 0.273 -2.097) 18.446 3.642 ( 9.327 20.920 -2.223) 23.012 4.526 ( -13.009 11.546 -3.457) 17.734 7.043 ( -0.640 -24.064 -0.331) 24.074 7.541 ( 11.957 -3.314 2.518) 12.660 7.936 ( 3.187 -0.044 12.622) 13.018 8.380 ( 5.198 6.562 2.328) 8.689 8.920 ( -8.708 8.074 3.222) 12.304 9.611 ( 4.856 -10.616 -8.553) 14.472======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.024 ( -16.597 -7.211 -2.927) 18.331 3.696 ( 12.360 16.738 -1.483) 20.860 4.809 ( -13.856 10.040 -0.626) 17.122 6.775 ( -1.012 -20.027 -1.271) 20.093 7.333 ( 19.297 -1.959 0.016) 19.396 8.050 ( -2.029 -2.174 8.257) 8.776 8.417 ( 5.849 5.609 2.293) 8.422 9.082 ( -4.003 1.141 -1.843) 4.552 9.423 ( -0.413 -1.658 -1.837) 2.509======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.044 ( -10.781 -12.950 0.000) 16.851 3.725 ( 12.410 13.476 -0.000) 18.320 5.007 ( -12.452 -2.882 0.000) 12.781 6.611 ( -0.100 -6.836 0.000) 6.837 7.075 ( 20.654 -1.291 -0.000) 20.694 8.088 ( -1.377 -4.117 0.000) 4.341 8.420 ( 4.250 3.090 -0.000) 5.255 8.997 ( 3.552 -8.879 0.000) 9.563 9.555 ( -8.738 11.478 -0.000) 14.425======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.317 ( 0.000 4.615 3.691) 5.910 2.612 ( 0.000 27.682 4.392) 28.029 4.367 ( -0.000 -0.595 -13.542) 13.555 7.685 ( -0.000 -11.773 11.278) 16.303 7.746 ( 0.000 -6.966 7.359) 10.134 7.974 ( 0.000 3.204 14.415) 14.766 8.266 ( 0.000 2.739 -1.037) 2.929 8.351 ( 0.000 7.313 4.293) 8.480 10.215 ( -0.000 -7.162 -13.868) 15.609======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.461 ( -10.001 4.200 1.303) 10.925 3.029 ( -1.478 33.367 2.275) 33.477 4.236 ( -1.805 0.556 -9.390) 9.578 7.572 ( 0.549 -18.776 3.268) 19.067 7.750 ( -0.722 -6.124 4.661) 7.730 8.087 ( 8.750 2.097 9.155) 12.837 8.306 ( 0.891 5.681 0.221) 5.755 8.564 ( -5.526 6.911 9.355) 12.877 9.947 ( 2.550 -9.033 -12.281) 15.457======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.659 ( -16.020 1.879 -0.203) 16.131 3.414 ( 4.262 30.167 0.011) 30.466 4.245 ( -8.226 6.146 -3.657) 10.901 7.334 ( 0.684 -24.037 0.768) 24.059 7.708 ( 3.012 -6.033 1.418) 6.890 8.094 ( 7.983 2.633 5.685) 10.148 8.370 ( 3.893 8.368 1.068) 9.291 8.794 ( -7.051 4.608 4.809) 9.700 9.685 ( 3.475 -9.428 -7.041) 12.270======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.859 ( -18.283 -2.279 0.000) 18.425 3.611 ( 11.182 21.009 -0.000) 23.799 4.487 ( -14.025 13.778 0.000) 19.661 7.038 ( -0.092 -25.672 0.000) 25.672 7.562 ( 12.857 -4.097 -0.000) 13.494 8.097 ( 1.088 0.346 -0.000) 1.141 8.422 ( 6.177 8.621 -0.000) 10.606 8.953 ( -7.656 4.379 0.000) 8.820 9.500 ( 3.318 -8.283 0.000) 8.923======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.373 ( 0.000 2.903 1.148) 3.122 2.679 ( -0.000 27.193 1.427) 27.230 4.133 ( 0.000 0.350 -5.504) 5.515 7.786 ( 0.000 -10.884 1.609) 11.002 7.834 ( -0.000 -4.365 1.035) 4.486 8.201 ( -0.000 -0.106 2.556) 2.558 8.255 ( 0.000 2.362 0.092) 2.364 8.601 ( -0.000 4.635 11.769) 12.648 9.917 ( 0.000 -5.777 -9.265) 10.919======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.475 ( -10.013 2.881 0.000) 10.419 3.055 ( -0.546 33.155 -0.000) 33.159 4.121 ( -2.360 1.507 0.000) 2.800 7.608 ( 1.564 -18.758 0.000) 18.823 7.792 ( -1.687 -6.321 0.000) 6.542 8.186 ( 8.010 3.379 -0.000) 8.694 8.309 ( 0.123 6.027 -0.000) 6.028 8.733 ( -3.322 3.103 0.000) 4.546 9.769 ( 1.944 -7.702 0.000) 7.943======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.356 ( 0.000 17.618 5.104) 18.343 2.996 ( 0.000 30.536 13.058) 33.211 4.745 ( 0.000 1.772 6.184) 6.433 6.544 ( 0.000 1.928 14.804) 14.929 7.087 ( -0.000 -14.807 6.063) 16.000 7.706 ( 0.000 7.539 8.926) 11.683 8.416 ( -0.000 2.044 -3.440) 4.001 8.504 ( 0.000 6.690 -0.028) 6.690 10.467 ( -0.000 -13.909 -8.574) 16.339======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.630 ( -7.463 15.448 0.689) 17.170 3.483 ( -1.761 22.841 12.982) 26.331 4.772 ( -2.115 5.186 -8.037) 9.796 6.792 ( -1.206 0.867 21.982) 22.032 6.963 ( -1.683 -17.112 3.169) 17.484 7.836 ( 6.982 6.087 5.889) 10.976 8.399 ( 1.334 2.053 -1.500) 2.872 8.617 ( -1.712 8.828 2.129) 9.241 10.176 ( 1.810 -15.144 -9.771) 18.114======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( -12.109 11.290 -3.840) 16.995 3.817 ( 1.296 8.914 10.293) 13.678 4.791 ( -5.615 11.787 -11.670) 17.511 6.810 ( -3.041 -16.050 -0.037) 16.336 7.073 ( -1.383 0.188 21.421) 21.466 7.817 ( 13.590 3.246 2.797) 14.249 8.400 ( 2.356 1.822 1.136) 3.188 8.800 ( -2.837 10.220 5.275) 11.846 9.858 ( 2.281 -14.304 -10.432) 17.850======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.058 ( -12.806 4.469 -8.974) 16.264 3.916 ( 4.219 0.487 5.684) 7.096 4.882 ( -7.335 7.584 -8.420) 13.499 6.688 ( -3.937 -7.185 -3.108) 8.763 7.303 ( 1.213 -0.112 15.507) 15.555 7.698 ( 15.604 0.984 4.734) 16.336 8.406 ( 3.176 0.706 2.801) 4.293 9.012 ( -0.704 7.396 6.549) 9.904 9.581 ( -0.860 -8.759 -9.459) 12.920======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.434 ( 0.000 12.088 1.953) 12.245 3.252 ( 0.000 34.493 8.723) 35.579 4.637 ( -0.000 -2.042 -11.527) 11.707 7.037 ( 0.000 -2.757 21.450) 21.627 7.245 ( -0.000 -17.255 9.075) 19.496 7.881 ( 0.000 5.310 6.293) 8.234 8.366 ( 0.000 3.284 -0.495) 3.321 8.505 ( 0.000 9.377 0.381) 9.385 10.246 ( -0.000 -14.097 -10.487) 17.570======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.612 ( -7.947 9.374 -1.811) 12.421 3.726 ( 1.451 28.433 7.626) 29.474 4.505 ( -3.617 2.561 -12.343) 13.114 6.998 ( -1.369 -20.306 1.589) 20.415 7.339 ( -0.391 -3.825 19.667) 20.039 7.952 ( 7.993 3.122 5.609) 10.251 8.411 ( 1.915 4.443 2.264) 5.342 8.667 ( -4.414 10.960 2.185) 12.016 9.937 ( 2.074 -14.772 -10.734) 18.377======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.774 ( -12.187 4.348 -5.162) 13.931 3.966 ( 8.043 12.104 2.297) 14.713 4.572 ( -9.945 12.990 -5.798) 17.357 6.774 ( -2.471 -19.640 -2.036) 19.899 7.488 ( 0.316 -2.580 10.394) 10.714 7.928 ( 13.162 1.518 9.099) 16.073 8.464 ( 4.077 3.986 3.836) 6.872 8.897 ( -7.392 10.574 2.573) 13.156 9.622 ( 2.686 -13.151 -9.490) 16.438======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.857 ( -11.991 -2.585 -7.161) 14.204 3.983 ( 8.235 7.693 0.732) 11.293 4.762 ( -9.057 3.229 -2.288) 9.884 6.600 ( -3.517 -8.394 -3.426) 9.725 7.477 ( 9.249 -1.549 1.335) 9.472 7.943 ( 8.023 0.182 13.067) 15.334 8.491 ( 5.252 1.964 3.967) 6.869 9.070 ( -3.742 0.490 -2.530) 4.544 9.421 ( -2.293 -0.854 -3.061) 3.918======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.830 ( -8.524 -9.084 -5.548) 13.636 3.977 ( 9.964 5.284 1.203) 11.342 4.772 ( -10.550 -14.151 -2.245) 17.793 6.608 ( -3.015 8.167 -2.102) 8.956 7.303 ( 18.327 -0.264 -0.317) 18.331 8.007 ( 2.771 -1.783 8.314) 8.943 8.477 ( 4.758 -0.559 2.265) 5.299 8.933 ( 2.157 -10.965 -3.853) 11.821 9.594 ( -9.094 13.402 0.909) 16.221======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.736 ( -4.135 -13.332 0.000) 13.958 3.832 ( 13.629 -9.168 -0.000) 16.425 4.725 ( -13.419 -12.794 0.000) 18.541 6.770 ( -0.322 16.332 -0.000) 16.335 7.057 ( 22.877 0.222 -0.000) 22.879 7.993 ( 2.927 -4.290 0.000) 5.193 8.431 ( 2.149 -1.727 -0.000) 2.757 8.751 ( 2.397 -11.201 0.000) 11.455 9.887 ( -9.969 15.801 -0.000) 18.683======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.457 ( 0.000 6.976 0.238) 6.980 3.404 ( -0.000 37.098 4.527) 37.374 4.344 ( 0.000 -1.174 -11.788) 11.846 7.280 ( -0.000 -22.183 4.234) 22.584 7.580 ( -0.000 -6.243 11.427) 13.021 8.061 ( -0.000 3.669 10.733) 11.343 8.380 ( 0.000 6.252 0.860) 6.311 8.544 ( -0.000 9.232 3.792) 9.980 9.979 ( 0.000 -12.625 -12.081) 17.474======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.563 ( -7.878 4.232 -1.943) 9.151 3.838 ( 6.398 30.955 2.228) 31.688 4.272 ( -7.634 4.686 -6.736) 11.208 7.024 ( -0.579 -26.043 0.708) 26.059 7.609 ( -1.061 -5.088 4.207) 6.687 8.166 ( 10.744 3.550 11.020) 15.795 8.475 ( 1.206 7.321 2.554) 7.847 8.725 ( -6.297 7.450 2.899) 10.177 9.688 ( 1.633 -12.568 -9.888) 16.075======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.678 ( -11.682 -0.259 -2.437) 11.936 3.965 ( 10.497 13.394 -0.910) 17.041 4.511 ( -11.308 15.983 -0.608) 19.588 6.736 ( -1.650 -23.241 -0.912) 23.318 7.582 ( 1.723 -4.090 0.689) 4.491 8.172 ( 12.907 3.283 7.530) 15.299 8.556 ( 4.761 5.532 3.389) 8.047 8.905 ( -9.556 5.063 -1.377) 10.902 9.451 ( 1.372 -9.111 -4.226) 10.136======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.767 ( -11.469 -5.248 0.000) 12.613 3.986 ( 8.916 10.885 -0.000) 14.070 4.742 ( -8.956 1.404 0.000) 9.066 6.557 ( -3.239 -9.282 0.000) 9.830 7.482 ( 9.919 -2.210 -0.000) 10.163 8.121 ( 7.951 1.098 -0.000) 8.026 8.555 ( 6.061 1.694 -0.000) 6.294 8.994 ( -4.542 -4.177 0.000) 6.171 9.403 ( -3.999 4.071 -0.000) 5.707======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.456 ( 0.000 3.829 -0.168) 3.833 3.472 ( -0.000 37.973 1.373) 37.998 4.143 ( -0.000 0.449 -4.692) 4.713 7.342 ( -0.000 -25.385 1.326) 25.420 7.698 ( -0.000 -6.326 1.291) 6.456 8.291 ( -0.000 6.402 6.251) 8.948 8.379 ( 0.000 7.825 -1.112) 7.904 8.693 ( -0.000 2.938 6.732) 7.345 9.725 ( 0.000 -10.376 -7.780) 12.969======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( -7.753 2.174 0.000) 8.052 3.856 ( 9.179 29.606 -0.000) 30.996 4.197 ( -10.129 8.091 0.000) 12.964 7.032 ( -0.169 -27.964 0.000) 27.965 7.643 ( -1.117 -5.666 0.000) 5.775 8.313 ( 12.790 6.457 -0.000) 14.327 8.508 ( -1.253 9.837 -0.000) 9.917 8.776 ( -5.694 0.544 0.000) 5.720 9.549 ( 0.945 -10.430 0.000) 10.473======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.623 ( 0.000 6.876 -4.910) 8.450 4.084 ( -0.000 8.877 7.243) 11.458 4.433 ( -0.000 17.339 -9.855) 19.944 6.741 ( -0.000 -20.711 -1.471) 20.764 7.479 ( -0.000 -2.125 10.376) 10.591 8.122 ( -0.000 1.301 10.563) 10.643 8.514 ( 0.000 4.440 3.911) 5.917 8.784 ( 0.000 10.988 0.176) 10.989 9.656 ( 0.000 -14.188 -9.711) 17.193======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.645 ( -5.126 2.571 -6.438) 8.622 4.113 ( 2.771 -1.273 1.807) 3.545 4.622 ( -2.907 12.897 -2.204) 13.403 6.531 ( -1.786 -9.975 -2.884) 10.536 7.539 ( -0.241 -0.612 2.781) 2.857 8.214 ( 10.050 0.119 13.741) 17.025 8.590 ( 2.529 2.124 4.287) 5.412 8.913 ( -6.690 6.616 -4.405) 10.389 9.417 ( 0.525 -8.116 -5.418) 9.773======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.533 ( 0.000 2.525 -2.235) 3.372 4.140 ( 0.000 0.629 -1.117) 1.282 4.327 ( -0.000 29.918 -0.125) 29.919 6.715 ( -0.000 -24.639 -0.612) 24.647 7.578 ( -0.000 -3.410 0.789) 3.501 8.432 ( -0.000 4.326 12.434) 13.165 8.575 ( 0.000 7.360 0.422) 7.372 8.748 ( 0.000 2.672 -3.032) 4.041 9.467 ( -0.000 -10.402 -5.200) 11.630======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 9.55e-07 8.24e-05 6.61e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.564 ( -4.890 -0.050 0.000) 4.890 4.120 ( 2.622 2.192 -0.000) 3.417 4.611 ( -2.417 11.016 -0.000) 11.278 6.495 ( -1.576 -11.057 0.000) 11.169 7.555 ( -0.192 -1.544 0.000) 1.556 8.441 ( 16.056 3.485 -0.000) 16.430 8.663 ( 2.531 0.552 -0.000) 2.590 8.789 ( -12.176 1.046 0.000) 12.221 9.356 ( -0.685 -3.294 0.000) 3.364=================== 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 3/30375 10.0 4210.146 4210.146 4210.146 -0.000 0.000 0.000 3/30375 20.0 1762.181 1762.181 1762.181 -0.000 0.000 0.000 3/30375 30.0 773.236 773.236 773.236 -0.000 0.000 0.000 3/30375 40.0 447.067 447.067 447.067 -0.000 0.000 0.000 3/30375 50.0 297.512 297.512 297.512 -0.000 0.000 0.000 3/30375 60.0 213.043 213.043 213.043 -0.000 0.000 0.000 3/30375 70.0 161.265 161.265 161.265 -0.000 0.000 0.000 3/30375 80.0 127.768 127.768 127.768 -0.000 0.000 0.000 3/30375 90.0 105.029 105.029 105.029 -0.000 0.000 0.000 3/30375 100.0 88.903 88.903 88.903 -0.000 0.000 0.000 3/30375 110.0 77.017 77.017 77.017 -0.000 0.000 0.000 3/30375 120.0 67.957 67.957 67.957 -0.000 0.000 0.000 3/30375 130.0 60.849 60.849 60.849 -0.000 0.000 0.000 3/30375 140.0 55.134 55.134 55.134 -0.000 0.000 0.000 3/30375 150.0 50.443 50.443 50.443 -0.000 0.000 0.000 3/30375 160.0 46.522 46.522 46.522 -0.000 0.000 0.000 3/30375 170.0 43.196 43.196 43.196 -0.000 0.000 0.000 3/30375 180.0 40.337 40.337 40.337 -0.000 0.000 0.000 3/30375 190.0 37.851 37.851 37.851 -0.000 0.000 0.000 3/30375 200.0 35.668 35.668 35.668 -0.000 0.000 0.000 3/30375 210.0 33.735 33.735 33.735 -0.000 0.000 0.000 3/30375 220.0 32.010 32.010 32.010 -0.000 0.000 0.000 3/30375 230.0 30.461 30.461 30.461 -0.000 0.000 0.000 3/30375 240.0 29.061 29.061 29.061 -0.000 0.000 0.000 3/30375 250.0 27.789 27.789 27.789 -0.000 0.000 0.000 3/30375 260.0 26.627 26.627 26.627 -0.000 0.000 0.000 3/30375 270.0 25.563 25.563 25.563 -0.000 0.000 0.000 3/30375 280.0 24.583 24.583 24.583 -0.000 0.000 0.000 3/30375 290.0 23.678 23.678 23.678 -0.000 0.000 0.000 3/30375 300.0 22.840 22.840 22.840 -0.000 0.000 0.000 3/30375 310.0 22.060 22.060 22.060 -0.000 0.000 0.000 3/30375 320.0 21.333 21.333 21.333 -0.000 0.000 0.000 3/30375 330.0 20.654 20.654 20.654 -0.000 0.000 0.000 3/30375 340.0 20.018 20.018 20.018 -0.000 0.000 0.000 3/30375 350.0 19.421 19.421 19.421 -0.000 0.000 0.000 3/30375 360.0 18.859 18.859 18.859 -0.000 0.000 0.000 3/30375 370.0 18.330 18.330 18.330 -0.000 0.000 0.000 3/30375 380.0 17.830 17.830 17.830 -0.000 0.000 0.000 3/30375 390.0 17.357 17.357 17.357 -0.000 0.000 0.000 3/30375 400.0 16.909 16.909 16.909 -0.000 0.000 0.000 3/30375 410.0 16.484 16.484 16.484 -0.000 0.000 0.000 3/30375 420.0 16.080 16.080 16.080 -0.000 0.000 0.000 3/30375 430.0 15.696 15.696 15.696 -0.000 0.000 0.000 3/30375 440.0 15.330 15.330 15.330 -0.000 0.000 0.000 3/30375 450.0 14.981 14.981 14.981 -0.000 0.000 0.000 3/30375 460.0 14.648 14.648 14.648 -0.000 0.000 0.000 3/30375 470.0 14.329 14.329 14.329 -0.000 0.000 0.000 3/30375 480.0 14.024 14.024 14.024 -0.000 0.000 0.000 3/30375 490.0 13.732 13.732 13.732 -0.000 0.000 0.000 3/30375 500.0 13.453 13.453 13.453 -0.000 0.000 0.000 3/30375 510.0 13.184 13.184 13.184 -0.000 0.000 0.000 3/30375 520.0 12.926 12.926 12.926 -0.000 0.000 0.000 3/30375 530.0 12.678 12.678 12.678 -0.000 0.000 0.000 3/30375 540.0 12.440 12.440 12.440 -0.000 0.000 0.000 3/30375 550.0 12.210 12.210 12.210 -0.000 0.000 0.000 3/30375 560.0 11.989 11.989 11.989 -0.000 0.000 0.000 3/30375 570.0 11.776 11.776 11.776 -0.000 0.000 0.000 3/30375 580.0 11.570 11.570 11.570 -0.000 0.000 0.000 3/30375 590.0 11.371 11.371 11.371 -0.000 0.000 0.000 3/30375 600.0 11.180 11.180 11.180 -0.000 0.000 0.000 3/30375 610.0 10.994 10.994 10.994 -0.000 0.000 0.000 3/30375 620.0 10.815 10.815 10.815 -0.000 0.000 0.000 3/30375 630.0 10.641 10.641 10.641 -0.000 0.000 0.000 3/30375 640.0 10.473 10.473 10.473 -0.000 0.000 0.000 3/30375 650.0 10.311 10.311 10.311 -0.000 0.000 0.000 3/30375 660.0 10.153 10.153 10.153 -0.000 0.000 0.000 3/30375 670.0 10.000 10.000 10.000 -0.000 0.000 0.000 3/30375 680.0 9.852 9.852 9.852 -0.000 0.000 0.000 3/30375 690.0 9.708 9.708 9.708 -0.000 0.000 0.000 3/30375 700.0 9.568 9.568 9.568 -0.000 0.000 0.000 3/30375 710.0 9.432 9.432 9.432 -0.000 0.000 0.000 3/30375 720.0 9.300 9.300 9.300 -0.000 0.000 0.000 3/30375 730.0 9.172 9.172 9.172 -0.000 0.000 0.000 3/30375 740.0 9.047 9.047 9.047 -0.000 0.000 0.000 3/30375 750.0 8.925 8.925 8.925 -0.000 0.000 0.000 3/30375 760.0 8.807 8.807 8.807 -0.000 0.000 0.000 3/30375 770.0 8.692 8.692 8.692 -0.000 0.000 0.000 3/30375 780.0 8.580 8.580 8.580 -0.000 0.000 0.000 3/30375 790.0 8.471 8.471 8.471 -0.000 0.000 0.000 3/30375 800.0 8.364 8.364 8.364 -0.000 0.000 0.000 3/30375 810.0 8.260 8.260 8.260 -0.000 0.000 0.000 3/30375 820.0 8.159 8.159 8.159 -0.000 0.000 0.000 3/30375 830.0 8.060 8.060 8.060 -0.000 0.000 0.000 3/30375 840.0 7.964 7.964 7.964 -0.000 0.000 0.000 3/30375 850.0 7.870 7.870 7.870 -0.000 0.000 0.000 3/30375 860.0 7.778 7.778 7.778 -0.000 0.000 0.000 3/30375 870.0 7.688 7.688 7.688 -0.000 0.000 0.000 3/30375 880.0 7.600 7.600 7.600 -0.000 0.000 0.000 3/30375 890.0 7.514 7.514 7.514 -0.000 0.000 0.000 3/30375 900.0 7.431 7.431 7.431 -0.000 0.000 0.000 3/30375 910.0 7.349 7.349 7.349 -0.000 0.000 0.000 3/30375 920.0 7.268 7.268 7.268 -0.000 0.000 0.000 3/30375 930.0 7.190 7.190 7.190 -0.000 0.000 0.000 3/30375 940.0 7.113 7.113 7.113 -0.000 0.000 0.000 3/30375 950.0 7.038 7.038 7.038 -0.000 0.000 0.000 3/30375 960.0 6.965 6.965 6.965 -0.000 0.000 0.000 3/30375 970.0 6.892 6.892 6.892 -0.000 0.000 0.000 3/30375 980.0 6.822 6.822 6.822 -0.000 0.000 0.000 3/30375 990.0 6.753 6.753 6.753 -0.000 0.000 0.000 3/30375 1000.0 6.685 6.685 6.685 -0.000 0.000 0.000 3/30375Thermal conductivity related properties were written into "kappa-m151515.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 17:43:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|