# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/95fd95fd-5f4c-4664-8a5f-c90b7829972c/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 BeS / F-43m (216) / materials id 422](https://mdr.nims.go.jp/datasets/993d1467-37e3-4b89-be30-c09ce5283dbc) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:31:33]-------------------------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 2.420334985000000 2.420334985000000 b 2.420334985000000 0.000000000000000 2.420334985000000 c 2.420334985000000 2.420334985000000 0.000000000000000Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 *2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.840669970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.840669970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.840669970000000Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 3 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 *5 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 2 6 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 2 7 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 2 8 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 9.681339940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.681339940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.681339940000001Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 6 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 7 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 8 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 9 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 10 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 11 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 12 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 17 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 25 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 26 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 27 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 28 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 29 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 30 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 31 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 1 *33 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 2 34 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 2 35 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 2 36 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 2 37 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 2 38 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 2 39 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 2 40 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 2 41 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 2 42 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 2 43 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 2 44 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 2 45 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 2 46 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 2 47 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 2 48 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 2 49 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 2 50 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 2 51 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 2 52 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 2 53 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 2 54 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 2 55 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 2 56 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 2 57 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 2 58 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 2 59 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 2 60 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 2 61 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 2 62 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 2 63 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 2 64 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.3733714 0.0000000 0.0000000 0.0000000 5.3733714 0.0000000 0.0000000 0.0000000 5.3733714-------------------------- Born effective charges -------------------------- 1 Be 1.5793289 0.0000000 0.0000000 0.0000000 1.5793289 0.0000000 0.0000000 0.0000000 1.5793289 2 S -1.5793289 0.0000000 0.0000000 0.0000000 -1.5793289 0.0000000 0.0000000 0.0000000 -1.5793289----------------------------------------------------------------------------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: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 42Number of blocks in projector: 42Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 26Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 16Use standard eigh solver.Tree of FC basis block matrices:- (42, 40), data: False|-- (16, 16), data: True|-- (26, 24), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.002Solver_block: 80 / 80 - Time: 0.008Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 42Number of blocks in projector: 42Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 26Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 16Use standard eigh solver.Tree of FC basis block matrices:- (42, 40), data: False|-- (16, 16), data: True|-- (26, 24), 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 2026-01-07 18:31:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:31:36]-------------------------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 2.420334985000000 2.420334985000000 b 2.420334985000000 0.000000000000000 2.420334985000000 c 2.420334985000000 2.420334985000000 0.000000000000000Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 9.681339940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.681339940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.681339940000001Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 6 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 7 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 8 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 9 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 10 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 11 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 12 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 17 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 25 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 26 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 27 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 28 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 29 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 30 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 31 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 1 33 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 33 34 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 33 35 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 33 36 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 33 37 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 33 38 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 33 39 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 33 40 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 33 41 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 33 42 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 33 43 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 33 44 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 33 45 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 33 46 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 33 47 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 33 48 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 33 49 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 33 50 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 33 51 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 33 52 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 33 53 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 33 54 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 33 55 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 33 56 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 33 57 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 33 58 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 33 59 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 33 60 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 33 61 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 33 62 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 33 63 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 33 64 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.3733714 0.0000000 0.0000000 0.0000000 5.3733714 0.0000000 0.0000000 0.0000000 5.3733714-------------------------- Born effective charges -------------------------- 1 Be 1.5793289 0.0000000 0.0000000 0.0000000 1.5793289 0.0000000 0.0000000 0.0000000 1.5793289 2 S -1.5793289 0.0000000 0.0000000 0.0000000 -1.5793289 0.0000000 0.0000000 0.0000000 -1.5793289----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000014 (xyz) 0.00000014 (xyz) 0.00000014 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:31:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:31:37]-------------------------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 2.420334985000000 2.420334985000000 b 2.420334985000000 0.000000000000000 2.420334985000000 c 2.420334985000000 2.420334985000000 0.000000000000000Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 9.681339940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.681339940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.681339940000001Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.00000000000000 9.012 > 1 3 Be 0.00000000000000 0.50000000000000 0.00000000000000 9.012 > 1 4 Be 0.50000000000000 0.50000000000000 0.00000000000000 9.012 > 1 5 Be 0.00000000000000 0.00000000000000 0.50000000000000 9.012 > 1 6 Be 0.50000000000000 0.00000000000000 0.50000000000000 9.012 > 1 7 Be 0.00000000000000 0.50000000000000 0.50000000000000 9.012 > 1 8 Be 0.50000000000000 0.50000000000000 0.50000000000000 9.012 > 1 9 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 1 10 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 1 11 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 1 12 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 1 13 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 14 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 15 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 16 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 17 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 18 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 19 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 20 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 1 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 1 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 1 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 1 25 Be 0.25000000000000 0.25000000000000 0.00000000000000 9.012 > 1 26 Be 0.75000000000000 0.25000000000000 0.00000000000000 9.012 > 1 27 Be 0.25000000000000 0.75000000000000 0.00000000000000 9.012 > 1 28 Be 0.75000000000000 0.75000000000000 0.00000000000000 9.012 > 1 29 Be 0.25000000000000 0.25000000000000 0.50000000000000 9.012 > 1 30 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 > 1 31 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 > 1 32 Be 0.75000000000000 0.75000000000000 0.50000000000000 9.012 > 1 33 S 0.12500000000000 0.37500000000000 0.37500000000000 32.065 > 33 34 S 0.62500000000000 0.37500000000000 0.37500000000000 32.065 > 33 35 S 0.12500000000000 0.87500000000000 0.37500000000000 32.065 > 33 36 S 0.62500000000000 0.87500000000000 0.37500000000000 32.065 > 33 37 S 0.12500000000000 0.37500000000000 0.87500000000000 32.065 > 33 38 S 0.62500000000000 0.37500000000000 0.87500000000000 32.065 > 33 39 S 0.12500000000000 0.87500000000000 0.87500000000000 32.065 > 33 40 S 0.62500000000000 0.87500000000000 0.87500000000000 32.065 > 33 41 S 0.12500000000000 0.12500000000000 0.12500000000000 32.065 > 33 42 S 0.62500000000000 0.12500000000000 0.12500000000000 32.065 > 33 43 S 0.12500000000000 0.62500000000000 0.12500000000000 32.065 > 33 44 S 0.62500000000000 0.62500000000000 0.12500000000000 32.065 > 33 45 S 0.12500000000000 0.12500000000000 0.62500000000000 32.065 > 33 46 S 0.62500000000000 0.12500000000000 0.62500000000000 32.065 > 33 47 S 0.12500000000000 0.62500000000000 0.62500000000000 32.065 > 33 48 S 0.62500000000000 0.62500000000000 0.62500000000000 32.065 > 33 49 S 0.37500000000000 0.37500000000000 0.12500000000000 32.065 > 33 50 S 0.87500000000000 0.37500000000000 0.12500000000000 32.065 > 33 51 S 0.37500000000000 0.87500000000000 0.12500000000000 32.065 > 33 52 S 0.87500000000000 0.87500000000000 0.12500000000000 32.065 > 33 53 S 0.37500000000000 0.37500000000000 0.62500000000000 32.065 > 33 54 S 0.87500000000000 0.37500000000000 0.62500000000000 32.065 > 33 55 S 0.37500000000000 0.87500000000000 0.62500000000000 32.065 > 33 56 S 0.87500000000000 0.87500000000000 0.62500000000000 32.065 > 33 57 S 0.37500000000000 0.12500000000000 0.37500000000000 32.065 > 33 58 S 0.87500000000000 0.12500000000000 0.37500000000000 32.065 > 33 59 S 0.37500000000000 0.62500000000000 0.37500000000000 32.065 > 33 60 S 0.87500000000000 0.62500000000000 0.37500000000000 32.065 > 33 61 S 0.37500000000000 0.12500000000000 0.87500000000000 32.065 > 33 62 S 0.87500000000000 0.12500000000000 0.87500000000000 32.065 > 33 63 S 0.37500000000000 0.62500000000000 0.87500000000000 32.065 > 33 64 S 0.87500000000000 0.62500000000000 0.87500000000000 32.065 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.3733714 0.0000000 0.0000000 0.0000000 5.3733714 0.0000000 0.0000000 0.0000000 5.3733714-------------------------- Born effective charges -------------------------- 1 Be 1.5793289 0.0000000 0.0000000 0.0000000 1.5793289 0.0000000 0.0000000 0.0000000 1.5793289 2 S -1.5793289 0.0000000 0.0000000 0.0000000 -1.5793289 0.0000000 0.0000000 0.0000000 -1.5793289----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000014 (xyz) 0.00000014 (xyz) 0.00000014 (xyz)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 ... [ 18 18 18 ]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: 1.36, Number of G-points: 307, Lambda: 0.33Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/195) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 195Calculating 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 17.331 ( 0.000 0.000 -0.000) 0.000 17.331 ( 0.000 0.000 -0.000) 0.000 17.331 ( -0.000 0.000 0.000) 0.000======================= Grid point 1 (2/195) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( -28.092 28.092 28.092) 48.657 0.985 ( -28.092 28.092 28.092) 48.657 1.813 ( -52.261 52.261 52.261) 90.519 17.314 ( 0.980 -0.980 -0.980) 1.698 17.314 ( 0.980 -0.980 -0.980) 1.698 20.023 ( 3.319 -3.319 -3.319) 5.749======================= Grid point 2 (3/195) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.918 ( -25.870 25.870 25.870) 44.809 1.918 ( -25.870 25.870 25.870) 44.809 3.585 ( -50.521 50.521 50.521) 87.505 17.264 ( 1.897 -1.897 -1.897) 3.286 17.264 ( 1.897 -1.897 -1.897) 3.286 19.860 ( 6.046 -6.046 -6.046) 10.472======================= Grid point 3 (4/195) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.752 ( -22.404 22.404 22.404) 38.806 2.752 ( -22.404 22.404 22.404) 38.806 5.278 ( -47.560 47.560 47.560) 82.377 17.185 ( 2.605 -2.605 -2.605) 4.512 17.185 ( 2.605 -2.605 -2.605) 4.512 19.619 ( 7.721 -7.721 -7.721) 13.373======================= Grid point 4 (5/195) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.450 ( -18.071 18.071 18.071) 31.301 3.450 ( -18.071 18.071 18.071) 31.301 6.845 ( -43.265 43.265 43.265) 74.938 17.089 ( 2.906 -2.906 -2.906) 5.034 17.089 ( 2.906 -2.906 -2.906) 5.034 19.343 ( 8.133 -8.133 -8.133) 14.087======================= Grid point 5 (6/195) =======================q-point: ( 0.28 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.992 ( -13.400 13.400 13.400) 23.210 3.992 ( -13.400 13.400 13.400) 23.210 8.240 ( -37.479 37.479 37.479) 64.916 16.991 ( 2.694 -2.694 -2.694) 4.667 16.991 ( 2.694 -2.694 -2.694) 4.667 19.073 ( 7.377 -7.377 -7.377) 12.777======================= Grid point 6 (7/195) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.376 ( -8.977 8.977 8.977) 15.548 4.376 ( -8.977 8.977 8.977) 15.548 9.407 ( -30.077 30.077 30.077) 52.096 16.908 ( 2.069 -2.069 -2.069) 3.584 16.908 ( 2.069 -2.069 -2.069) 3.584 18.844 ( 5.800 -5.800 -5.800) 10.045======================= Grid point 7 (8/195) =======================q-point: ( 0.39 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 570Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.619 ( -5.254 5.254 5.254) 9.100 4.619 ( -5.254 5.254 5.254) 9.100 10.293 ( -21.107 21.107 21.107) 36.559 16.851 ( 1.289 -1.289 -1.289) 2.233 16.851 ( 1.289 -1.289 -1.289) 2.233 18.677 ( 3.848 -3.848 -3.848) 6.665======================= Grid point 8 (9/195) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.747 ( -2.354 2.354 2.354) 4.078 4.747 ( -2.354 2.354 2.354) 4.078 10.846 ( -10.893 10.893 10.893) 18.867 16.819 ( 0.584 -0.584 -0.584) 1.012 16.819 ( 0.584 -0.584 -0.584) 1.012 18.579 ( 1.876 -1.876 -1.876) 3.249======================= Grid point 9 (10/195) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.787 ( -0.000 0.000 0.000) 0.000 4.787 ( -0.000 0.000 0.000) 0.000 11.035 ( -0.000 0.000 0.000) 0.000 16.809 ( -0.000 0.000 0.000) 0.000 16.809 ( -0.000 0.000 0.000) 0.000 18.547 ( -0.000 0.000 0.000) 0.000======================= Grid point 20 (11/195) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( -0.000 0.000 55.797) 55.797 1.298 ( -0.000 0.000 55.797) 55.797 1.861 ( -0.000 0.000 80.402) 80.402 17.269 ( 0.000 -0.000 -5.262) 5.262 17.269 ( 0.000 -0.000 -5.262) 5.262 20.075 ( 0.000 -0.000 -0.573) 0.573======================= Grid point 21 (12/195) =======================q-point: ( 0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.963 ( -5.327 5.327 52.242) 52.783 2.047 ( -9.753 9.753 50.043) 51.909 3.236 ( -35.033 35.033 67.408) 83.656 17.196 ( -0.033 0.033 -7.468) 7.468 17.237 ( -2.440 2.440 -6.813) 7.637 19.973 ( 7.031 -7.031 -1.420) 10.044======================= Grid point 22 (13/195) =======================q-point: ( 0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.704 ( -9.529 9.529 45.054) 47.026 2.830 ( -11.288 11.288 42.719) 45.604 4.836 ( -41.055 41.055 56.729) 81.174 17.103 ( -0.149 0.149 -8.939) 8.941 17.206 ( -1.155 1.155 -6.121) 6.336 19.746 ( 9.760 -9.760 -3.674) 14.284======================= Grid point 23 (14/195) =======================q-point: ( 0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.401 ( -8.860 8.860 38.742) 40.718 3.523 ( -9.564 9.564 35.595) 38.078 6.387 ( -41.099 41.099 48.054) 75.416 17.002 ( -0.354 0.354 -9.456) 9.469 17.148 ( 0.774 -0.774 -4.569) 4.699 19.458 ( 10.182 -10.182 -5.964) 15.586======================= Grid point 24 (15/195) =======================q-point: ( 0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.985 ( -5.751 5.751 33.454) 34.429 4.076 ( -6.399 6.399 28.760) 30.150 7.805 ( -38.169 38.169 39.632) 66.966 16.907 ( -0.704 0.704 -9.015) 9.069 17.069 ( 2.256 -2.256 -2.939) 4.338 19.158 ( 8.864 -8.864 -7.567) 14.642======================= Grid point 25 (16/195) =======================q-point: ( 0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.430 ( -1.710 1.710 29.152) 29.252 4.476 ( -2.845 2.845 22.534) 22.891 9.029 ( -32.847 32.847 30.759) 55.714 16.831 ( -1.185 1.185 -7.891) 8.067 16.983 ( 2.839 -2.839 -1.642) 4.337 18.890 ( 6.380 -6.380 -8.265) 12.236======================= Grid point 26 (17/195) =======================q-point: ( 0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.731 ( 0.387 -0.387 17.244) 17.253 4.737 ( 2.306 -2.306 25.939) 26.143 9.999 ( -25.347 25.347 21.138) 41.614 16.781 ( -1.690 1.690 -6.517) 6.941 16.906 ( 2.522 -2.522 -0.840) 3.665 18.682 ( 3.430 -3.430 -8.161) 9.494======================= Grid point 27 (18/195) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.863 ( 2.942 -2.942 12.920) 13.573 4.928 ( 5.800 -5.800 23.827) 25.199 10.661 ( -16.027 16.027 10.754) 25.087 16.758 ( -2.105 2.105 -5.221) 6.010 16.850 ( 1.690 -1.690 -0.477) 2.438 18.547 ( 0.559 -0.559 -7.469) 7.510======================= Grid point 28 (19/195) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.899 ( 4.867 -4.867 9.194) 11.485 5.026 ( 8.773 -8.773 22.581) 25.766 10.971 ( -5.520 5.520 -0.117) 7.807 16.757 ( -2.414 2.414 -4.030) 5.281 16.817 ( 0.767 -0.767 -0.426) 1.165 18.484 ( -1.977 1.977 -6.227) 6.826======================= Grid point 29 (20/195) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.853 ( 6.539 -6.539 5.463) 10.741 5.046 ( 11.649 -11.649 21.740) 27.277 10.908 ( 5.395 -5.395 -10.956) 13.351 16.777 ( -2.697 2.697 -2.712) 4.680 16.804 ( -0.124 0.124 -0.476) 0.507 18.494 ( -4.142 4.142 -4.387) 7.318======================= Grid point 30 (21/195) =======================q-point: (-0.39 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.720 ( 8.469 -8.469 1.210) 12.038 4.986 ( 15.013 -15.013 20.787) 29.713 10.477 ( 15.961 -15.961 -21.067) 30.876 16.813 ( -1.036 1.036 -0.342) 1.504 16.820 ( -3.021 3.021 -1.045) 4.398 18.574 ( -6.074 6.074 -2.096) 8.843======================= Grid point 31 (22/195) =======================q-point: (-0.33 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.484 ( 11.065 -11.065 -3.685) 16.077 4.825 ( 19.296 -19.296 19.367) 33.463 9.705 ( 25.569 -25.569 -29.651) 46.763 16.845 ( -1.959 1.959 -0.067) 2.771 16.892 ( -3.317 3.317 0.904) 4.778 18.725 ( -7.907 7.907 0.382) 11.189======================= Grid point 32 (23/195) =======================q-point: (-0.28 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.121 ( 14.460 -14.460 -8.784) 22.256 4.535 ( 24.529 -24.529 17.433) 38.823 8.641 ( 33.911 -33.911 -35.966) 59.946 16.900 ( -2.874 2.874 -0.138) 4.067 16.991 ( -3.386 3.386 2.693) 5.493 18.943 ( -9.446 9.446 2.815) 13.652======================= Grid point 33 (24/195) =======================q-point: (-0.22 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.616 ( 18.503 -18.503 -13.131) 29.277 4.094 ( 30.289 -30.289 15.259) 45.472 7.343 ( 41.027 -41.027 -39.378) 70.122 16.971 ( -3.773 3.773 -0.892) 5.409 17.103 ( -3.044 3.044 3.721) 5.690 19.215 ( -10.189 10.189 4.806) 15.190======================= Grid point 34 (25/195) =======================q-point: (-0.17 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.975 ( 22.897 -22.897 -15.321) 35.823 3.497 ( 35.805 -35.805 13.224) 52.334 5.875 ( 47.250 -47.250 -38.870) 77.305 17.050 ( -4.508 4.508 -1.963) 6.671 17.208 ( -2.301 2.301 3.572) 4.832 19.508 ( -9.719 9.719 5.640) 14.856======================= Grid point 35 (26/195) =======================q-point: (-0.11 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 27.316 -27.316 -12.992) 40.757 2.763 ( 39.961 -39.961 10.702) 57.518 4.311 ( 53.218 -53.218 -30.958) 81.380 17.132 ( -4.763 4.763 -2.231) 7.096 17.285 ( -1.386 1.386 2.226) 2.967 19.773 ( -8.021 8.021 4.395) 12.165======================= Grid point 36 (27/195) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.468 ( 30.804 -30.804 0.000) 43.564 1.902 ( 41.282 -41.282 0.000) 58.381 2.805 ( 58.910 -58.910 0.000) 83.311 17.221 ( -4.204 4.204 0.000) 5.946 17.321 ( -0.606 0.606 0.000) 0.857 19.958 ( -5.459 5.459 0.000) 7.720======================= Grid point 39 (28/195) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.544 ( -0.000 0.000 52.390) 52.390 2.544 ( -0.000 0.000 52.390) 52.390 3.676 ( -0.000 0.000 77.410) 77.410 17.096 ( 0.000 -0.000 -9.586) 9.586 17.096 ( 0.000 -0.000 -9.586) 9.586 20.056 ( 0.000 -0.000 -1.047) 1.047======================= Grid point 40 (29/195) =======================q-point: ( 0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.162 ( -2.485 2.485 50.819) 50.940 3.182 ( -4.334 4.334 47.961) 48.351 4.810 ( -21.800 21.800 68.635) 75.241 16.981 ( -0.344 0.344 -10.974) 10.985 17.028 ( -3.897 3.897 -10.981) 12.287 19.944 ( 8.097 -8.097 -1.252) 11.520======================= Grid point 41 (30/195) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.805 ( -3.134 3.134 48.702) 48.904 3.807 ( -4.823 4.823 41.512) 42.069 6.141 ( -30.360 30.360 56.245) 70.760 16.865 ( -0.885 0.885 -11.488) 11.556 17.004 ( -4.664 4.664 -10.884) 12.726 19.682 ( 12.423 -12.423 -2.133) 17.698======================= Grid point 42 (31/195) =======================q-point: ( 0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.339 ( -3.074 3.074 34.762) 35.033 4.399 ( -0.827 0.827 46.062) 46.077 7.452 ( -32.898 32.898 44.281) 64.229 16.762 ( -1.566 1.566 -11.162) 11.379 16.984 ( -3.577 3.577 -9.354) 10.635 19.348 ( 13.311 -13.311 -3.794) 19.204======================= Grid point 43 (32/195) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.740 ( -0.247 0.247 28.551) 28.553 4.888 ( 3.035 -3.035 43.361) 43.572 8.641 ( -31.605 31.605 32.889) 55.492 16.684 ( -2.320 2.320 -10.252) 10.764 16.952 ( -1.877 1.877 -7.098) 7.579 19.004 ( 11.430 -11.430 -5.848) 17.190======================= Grid point 44 (33/195) =======================q-point: ( 0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.007 ( 2.816 -2.816 23.353) 23.690 5.254 ( 7.243 -7.243 40.973) 42.234 9.635 ( -27.149 27.149 21.821) 44.161 16.634 ( -3.043 3.043 -9.139) 10.101 16.908 ( -0.389 0.389 -4.868) 4.898 18.703 ( 7.682 -7.682 -7.829) 13.391======================= Grid point 45 (34/195) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.153 ( 5.602 -5.602 19.212) 20.782 5.502 ( 11.036 -11.036 39.140) 42.137 10.368 ( -19.929 19.929 10.852) 30.201 16.612 ( -3.648 3.648 -8.095) 9.600 16.861 ( 0.375 -0.375 -3.253) 3.296 18.479 ( 3.216 -3.216 -9.175) 10.240======================= Grid point 46 (35/195) =======================q-point: ( 0.50 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.197 ( 7.951 -7.951 15.724) 19.331 5.653 ( 14.159 -14.159 37.860) 42.829 10.783 ( -10.590 10.590 -0.094) 14.977 16.615 ( -4.146 4.146 -7.105) 9.211 16.819 ( 0.361 -0.361 -2.487) 2.539 18.348 ( -1.033 1.033 -9.320) 9.434======================= Grid point 47 (36/195) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.152 ( 10.001 -10.001 12.245) 18.708 5.725 ( 16.849 -16.849 36.886) 43.914 10.843 ( -0.096 0.096 -10.830) 10.831 16.640 ( -4.625 4.625 -5.900) 8.809 16.790 ( -0.205 0.205 -2.177) 2.196 18.312 ( -4.544 4.544 -8.122) 10.357======================= Grid point 48 (37/195) =======================q-point: (-0.39 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.017 ( 12.058 -12.058 8.253) 18.945 5.725 ( 19.667 -19.667 35.807) 45.341 10.541 ( 10.511 -10.511 -20.769) 25.541 16.694 ( -5.146 5.146 -4.223) 8.413 16.783 ( -1.060 1.060 -1.467) 2.097 18.366 ( -7.208 7.208 -6.155) 11.908======================= Grid point 49 (38/195) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.783 ( 14.426 -14.426 3.689) 20.732 5.637 ( 23.173 -23.173 34.152) 47.331 9.897 ( 20.376 -20.376 -28.863) 40.785 16.781 ( -5.606 5.606 -2.129) 8.209 16.806 ( -1.733 1.733 -0.173) 2.457 18.499 ( -9.399 9.399 -4.001) 13.881======================= Grid point 50 (39/195) =======================q-point: (-0.28 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.436 ( 17.258 -17.258 -0.867) 24.421 5.434 ( 27.572 -27.572 31.393) 50.060 8.964 ( 29.067 -29.067 -33.723) 53.169 16.853 ( -1.913 1.913 0.771) 2.814 16.900 ( -5.743 5.743 -0.091) 8.123 18.705 ( -11.401 11.401 -1.711) 16.214======================= Grid point 51 (40/195) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.972 ( 20.492 -20.492 -4.228) 29.287 5.080 ( 32.485 -32.485 26.596) 53.083 7.816 ( 36.663 -36.663 -33.435) 61.694 16.906 ( -1.971 1.971 0.557) 2.842 17.035 ( -5.297 5.297 1.206) 7.587 18.978 ( -12.774 12.774 0.502) 18.072======================= Grid point 52 (41/195) =======================q-point: (-0.17 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.408 ( 23.852 -23.852 -4.713) 34.059 4.540 ( 36.867 -36.867 17.286) 54.929 6.552 ( 43.607 -43.607 -24.196) 66.247 16.957 ( -2.501 2.501 -0.256) 3.547 17.161 ( -4.224 4.224 1.259) 6.105 19.288 ( -12.754 12.754 1.558) 18.104======================= Grid point 53 (42/195) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.792 ( 26.706 -26.706 0.000) 37.768 3.766 ( 39.488 -39.488 0.000) 55.844 5.322 ( 49.968 -49.968 0.000) 70.666 17.023 ( -3.604 3.604 0.000) 5.097 17.250 ( -2.780 2.780 0.000) 3.931 19.576 ( -11.047 11.047 0.000) 15.623======================= Grid point 58 (43/195) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.687 ( -0.000 0.000 46.840) 46.840 3.687 ( -0.000 0.000 46.840) 46.840 5.398 ( -0.000 0.000 72.332) 72.332 16.842 ( 0.000 -0.000 -12.205) 12.205 16.842 ( 0.000 -0.000 -12.205) 12.205 20.028 ( 0.000 -0.000 -1.359) 1.359======================= Grid point 59 (44/195) =======================q-point: ( 0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.223 ( -1.537 1.537 42.294) 42.349 4.262 ( -4.236 4.236 44.558) 44.959 6.349 ( -12.310 12.310 64.793) 67.091 16.707 ( -0.689 0.689 -12.568) 12.606 16.751 ( -4.253 4.253 -12.767) 14.112 19.914 ( 8.227 -8.227 -1.362) 11.714======================= Grid point 60 (45/195) =======================q-point: ( 0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.707 ( -0.959 0.959 36.456) 36.482 4.877 ( -4.452 4.452 43.818) 44.268 7.392 ( -19.243 19.243 52.312) 58.967 16.590 ( -1.565 1.565 -12.167) 12.367 16.730 ( -6.286 6.286 -12.493) 15.333 19.640 ( 13.594 -13.594 -1.668) 19.297======================= Grid point 61 (46/195) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.094 ( 0.929 -0.929 30.672) 30.700 5.445 ( -0.733 0.733 43.948) 43.960 8.403 ( -22.954 22.954 38.381) 50.268 16.502 ( -2.498 2.498 -11.285) 11.825 16.742 ( -6.373 6.373 -11.251) 14.415 19.275 ( 15.545 -15.545 -2.753) 22.156======================= Grid point 62 (47/195) =======================q-point: ( 0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.367 ( 3.429 -3.429 25.716) 26.170 5.907 ( 4.665 -4.665 44.218) 44.708 9.304 ( -23.442 23.442 24.772) 41.384 16.446 ( -3.372 3.372 -10.285) 11.336 16.757 ( -5.266 5.266 -9.484) 12.058 18.886 ( 14.222 -14.222 -4.549) 20.621======================= Grid point 63 (48/195) =======================q-point: ( 0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.530 ( 6.067 -6.067 21.778) 23.408 6.246 ( 9.998 -9.998 44.275) 46.478 10.025 ( -20.395 20.395 12.161) 31.301 16.419 ( -4.124 4.124 -9.404) 11.065 16.762 ( -3.713 3.713 -7.833) 9.431 18.537 ( 10.253 -10.253 -6.484) 15.884======================= Grid point 64 (49/195) =======================q-point: ( 0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.592 ( 8.622 -8.622 18.501) 22.158 6.471 ( 14.426 -14.426 44.047) 48.543 10.497 ( -13.956 13.956 0.507) 19.743 16.418 ( -4.792 4.792 -8.588) 10.940 16.748 ( -2.426 2.426 -6.768) 7.588 18.281 ( 4.771 -4.771 -7.605) 10.166======================= Grid point 65 (50/195) =======================q-point: (-0.44 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.560 ( 11.071 -11.071 15.243) 21.852 6.601 ( 17.859 -17.859 43.440) 50.249 10.661 ( -4.998 4.998 -10.369) 12.550 16.443 ( -5.493 5.493 -7.527) 10.816 16.723 ( -1.981 1.981 -6.034) 6.653 18.149 ( -0.766 0.766 -7.307) 7.387======================= Grid point 67 (51/195) =======================q-point: (-0.39 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.432 ( 13.488 -13.488 11.477) 22.261 6.649 ( 20.731 -20.731 42.128) 51.325 10.484 ( 5.067 -5.067 -20.100) 21.339 16.500 ( -6.289 6.289 -5.918) 10.683 16.711 ( -2.526 2.526 -4.549) 5.784 18.143 ( -5.142 5.142 -6.136) 9.515======================= Grid point 68 (52/195) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.201 ( 15.939 -15.939 7.161) 23.651 6.610 ( 23.687 -23.687 39.377) 51.698 9.979 ( 14.851 -14.851 -27.262) 34.413 16.598 ( -7.057 7.057 -3.785) 10.673 16.740 ( -3.270 3.270 -2.011) 5.043 18.236 ( -8.302 8.302 -4.820) 12.692======================= Grid point 69 (53/195) =======================q-point: (-0.28 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.864 ( 18.413 -18.413 2.919) 26.204 6.450 ( 27.184 -27.184 33.595) 51.054 9.205 ( 23.549 -23.549 -29.192) 44.287 16.735 ( -7.468 7.468 -1.616) 10.684 16.806 ( -3.090 3.090 0.176) 4.373 18.411 ( -11.015 11.015 -3.194) 15.902======================= Grid point 70 (54/195) =======================q-point: (-0.22 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.429 ( 20.785 -20.785 -0.011) 29.394 6.105 ( 31.097 -31.097 21.349) 48.886 8.273 ( 31.119 -31.119 -21.405) 48.938 16.872 ( -2.047 2.047 0.630) 2.962 16.895 ( -7.163 7.163 -0.158) 10.131 18.667 ( -13.316 13.316 -1.145) 18.867======================= Grid point 71 (55/195) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.924 ( 22.781 -22.781 0.000) 32.218 5.478 ( 34.638 -34.638 0.000) 48.985 7.345 ( 37.902 -37.902 0.000) 53.601 16.915 ( -1.518 1.518 0.000) 2.147 17.048 ( -6.007 6.007 0.000) 8.495 18.981 ( -14.135 14.135 0.000) 19.989======================= Grid point 78 (56/195) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.680 ( -0.000 0.000 39.417) 39.417 4.680 ( -0.000 0.000 39.417) 39.417 6.980 ( -0.000 0.000 65.081) 65.081 16.552 ( 0.000 -0.000 -12.699) 12.699 16.552 ( 0.000 -0.000 -12.699) 12.699 19.995 ( 0.000 -0.000 -1.488) 1.488======================= Grid point 79 (57/195) =======================q-point: ( 0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.109 ( -0.016 0.016 34.642) 34.642 5.192 ( -6.609 6.609 36.249) 37.434 7.761 ( -5.477 5.477 57.764) 58.281 16.420 ( -0.941 0.941 -12.072) 12.146 16.459 ( -4.177 4.177 -12.297) 13.642 19.881 ( 8.177 -8.177 -1.444) 11.654======================= Grid point 80 (58/195) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.466 ( 1.059 -1.059 29.431) 29.469 5.789 ( -8.879 8.879 35.220) 37.391 8.525 ( -8.816 8.816 45.985) 47.645 16.321 ( -1.938 1.938 -11.035) 11.370 16.450 ( -6.669 6.669 -11.603) 14.952 19.602 ( 14.154 -14.154 -1.645) 20.084======================= Grid point 81 (59/195) =======================q-point: ( 0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.733 ( 2.802 -2.802 24.772) 25.087 6.376 ( -5.822 5.822 36.424) 37.343 9.209 ( -11.722 11.722 31.791) 35.853 16.255 ( -2.852 2.852 -9.969) 10.754 16.486 ( -7.360 7.360 -10.743) 14.958 19.216 ( 16.980 -16.980 -2.398) 24.133======================= Grid point 82 (60/195) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.907 ( 4.929 -4.929 21.014) 22.140 6.872 ( 0.542 -0.542 38.906) 38.914 9.782 ( -13.445 13.445 17.092) 25.567 16.221 ( -3.636 3.636 -9.104) 10.455 16.530 ( -6.711 6.711 -10.123) 13.876 18.793 ( 16.320 -16.320 -3.453) 23.336======================= Grid point 83 (61/195) =======================q-point: ( 0.50 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.989 ( 7.319 -7.319 17.880) 20.660 7.238 ( 7.578 -7.578 41.242) 42.611 10.200 ( -12.265 12.265 3.343) 17.664 16.212 ( -4.368 4.368 -8.357) 10.392 16.555 ( -5.453 5.453 -9.914) 12.561 18.414 ( 12.439 -12.439 -4.123) 18.069======================= Grid point 84 (62/195) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.979 ( 9.935 -9.935 14.753) 20.372 7.474 ( 13.586 -13.586 42.341) 46.497 10.398 ( -7.337 7.337 -8.833) 13.627 16.231 ( -5.201 5.201 -7.387) 10.424 16.555 ( -4.479 4.479 -9.503) 11.421 18.147 ( 6.480 -6.480 -3.921) 9.967======================= Grid point 85 (63/195) =======================q-point: (-0.39 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.869 ( 12.701 -12.701 11.110) 21.120 7.589 ( 18.196 -18.196 41.327) 48.684 10.320 ( 0.446 -0.446 -18.761) 18.772 16.285 ( -6.228 6.228 -5.847) 10.572 16.557 ( -4.578 4.578 -7.630) 10.007 18.029 ( 0.429 -0.429 -3.271) 3.327======================= Grid point 86 (64/195) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.649 ( 15.452 -15.452 6.917) 22.921 7.580 ( 21.875 -21.875 36.496) 47.843 9.958 ( 9.169 -9.169 -24.018) 27.295 16.386 ( -7.327 7.327 -3.728) 11.012 16.603 ( -5.423 5.423 -4.154) 8.721 18.042 ( -4.313 4.313 -2.696) 6.669======================= Grid point 87 (65/195) =======================q-point: (-0.28 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.320 ( 17.925 -17.925 2.807) 25.505 7.395 ( 25.221 -25.221 23.766) 42.860 9.391 ( 17.352 -17.352 -19.211) 31.165 16.534 ( -8.121 8.121 -1.514) 11.585 16.703 ( -5.463 5.463 -0.967) 7.786 18.158 ( -8.044 8.044 -1.754) 11.510======================= Grid point 88 (66/195) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.900 ( 19.809 -19.809 0.000) 28.015 6.924 ( 28.375 -28.375 0.000) 40.128 8.785 ( 24.655 -24.655 0.000) 34.868 16.715 ( -8.151 8.151 0.000) 11.528 16.809 ( -3.864 3.864 0.000) 5.465 18.371 ( -11.351 11.351 0.000) 16.053======================= Grid point 97 (67/195) =======================q-point: ( 0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.486 ( -0.000 0.000 30.679) 30.679 5.486 ( -0.000 0.000 30.679) 30.679 8.369 ( -0.000 0.000 55.620) 55.620 16.275 ( 0.000 -0.000 -11.157) 11.157 16.275 ( 0.000 -0.000 -11.157) 11.157 19.961 ( 0.000 -0.000 -1.450) 1.450======================= Grid point 98 (68/195) =======================q-point: ( 0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.805 ( 0.619 -0.619 25.959) 25.974 5.918 ( -8.708 8.708 26.942) 29.623 8.981 ( -0.687 0.687 48.192) 48.202 16.166 ( -0.993 0.993 -9.851) 9.951 16.200 ( -3.856 3.856 -10.050) 11.434 19.848 ( 8.205 -8.205 -1.406) 11.689======================= Grid point 99 (69/195) =======================q-point: ( 0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.052 ( 1.660 -1.660 21.555) 21.682 6.483 ( -13.733 13.733 25.145) 31.771 9.488 ( -0.414 0.414 37.660) 37.664 16.094 ( -1.865 1.865 -8.588) 8.984 16.209 ( -6.216 6.216 -9.270) 12.775 19.565 ( 14.586 -14.586 -1.564) 20.687======================= Grid point 100 (70/195) =======================q-point: ( 0.44 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.224 ( 3.074 -3.074 17.933) 18.452 7.093 ( -13.293 13.293 25.766) 31.894 9.863 ( -0.838 0.838 25.121) 25.149 16.052 ( -2.579 2.579 -7.607) 8.436 16.257 ( -6.845 6.845 -9.065) 13.262 19.166 ( 17.891 -17.891 -1.910) 25.374======================= Grid point 101 (71/195) =======================q-point: ( 0.50 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.321 ( 4.953 -4.953 14.889) 16.455 7.655 ( -7.934 7.934 28.576) 30.700 10.103 ( -1.843 1.843 11.202) 11.501 16.036 ( -3.247 3.247 -6.814) 8.217 16.303 ( -6.227 6.227 -9.330) 12.829 18.730 ( 17.424 -17.424 -2.060) 24.728======================= Grid point 102 (72/195) =======================q-point: ( 0.56 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.334 ( 7.386 -7.386 11.828) 15.780 8.093 ( 0.412 -0.412 32.098) 32.103 10.196 ( -1.977 1.977 -3.091) 4.168 16.047 ( -4.071 4.071 -5.845) 8.205 16.328 ( -5.338 5.338 -9.177) 11.883 18.348 ( 13.380 -13.380 -1.700) 18.999======================= Grid point 103 (73/195) =======================q-point: (-0.39 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.248 ( 10.291 -10.291 8.232) 16.720 8.359 ( 9.336 -9.336 33.041) 35.582 10.114 ( 0.149 -0.149 -14.837) 14.839 16.093 ( -5.194 5.194 -4.326) 8.525 16.351 ( -5.266 5.266 -7.277) 10.413 18.093 ( 7.283 -7.283 -1.124) 10.360======================= Grid point 104 (74/195) =======================q-point: (-0.33 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.047 ( 13.355 -13.355 4.077) 19.321 8.397 ( 17.090 -17.090 24.553) 34.453 9.870 ( 4.435 -4.435 -16.514) 17.665 16.190 ( -6.527 6.527 -2.219) 9.494 16.418 ( -6.194 6.194 -3.525) 9.443 17.986 ( 1.255 -1.255 -0.729) 1.918======================= Grid point 105 (75/195) =======================q-point: (-0.28 0.28 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.731 ( 16.083 -16.083 0.000) 22.745 8.092 ( 22.307 -22.307 0.000) 31.546 9.592 ( 10.485 -10.485 0.000) 14.829 16.341 ( -7.682 7.682 0.000) 10.863 16.551 ( -6.742 6.742 0.000) 9.534 18.012 ( -3.769 3.769 0.000) 5.330======================= Grid point 116 (76/195) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.085 ( -0.000 0.000 21.551) 21.551 6.085 ( -0.000 0.000 21.551) 21.551 9.517 ( -0.000 0.000 44.032) 44.032 16.051 ( 0.000 -0.000 -8.255) 8.255 16.051 ( 0.000 -0.000 -8.255) 8.255 19.929 ( 0.000 -0.000 -1.266) 1.266======================= Grid point 117 (77/195) =======================q-point: ( 0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.301 ( 0.618 -0.618 17.303) 17.325 6.430 ( -10.269 10.269 17.763) 22.944 9.956 ( 2.337 -2.337 36.447) 36.597 15.975 ( -0.821 0.821 -6.747) 6.846 16.004 ( -3.298 3.298 -6.966) 8.384 19.818 ( 8.323 -8.323 -1.185) 11.830======================= Grid point 118 (78/195) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.456 ( 1.343 -1.343 13.754) 13.885 6.946 ( -17.477 17.477 15.394) 29.118 10.238 ( 5.035 -5.035 27.269) 28.183 15.930 ( -1.427 1.427 -5.588) 5.942 16.028 ( -5.110 5.110 -6.480) 9.707 19.533 ( 14.925 -14.925 -1.189) 21.140======================= Grid point 119 (79/195) =======================q-point: ( 0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.554 ( 2.504 -2.504 10.757) 11.325 7.554 ( -19.846 19.846 14.536) 31.607 10.352 ( 7.156 -7.156 17.139) 19.904 15.910 ( -1.958 1.958 -4.683) 5.440 16.076 ( -5.382 5.382 -6.517) 10.020 19.131 ( 18.329 -18.329 -1.114) 25.945======================= Grid point 120 (80/195) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.582 ( 4.417 -4.417 7.728) 9.937 8.156 ( -17.208 17.208 14.772) 28.468 10.303 ( 8.747 -8.747 6.190) 13.833 15.915 ( -2.659 2.659 -3.652) 5.243 16.121 ( -4.868 4.868 -6.042) 9.160 18.698 ( 17.728 -17.728 -0.793) 25.084======================= Grid point 121 (81/195) =======================q-point: (-0.39 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.520 ( 7.134 -7.134 4.149) 10.909 8.642 ( -9.631 9.631 13.690) 19.312 10.102 ( 9.437 -9.437 -3.506) 13.799 15.954 ( -3.730 3.730 -2.110) 5.681 16.170 ( -4.686 4.686 -3.863) 7.671 18.327 ( 13.536 -13.536 -0.353) 19.146======================= Grid point 123 (82/195) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.344 ( 10.326 -10.326 0.000) 14.604 8.814 ( 4.539 -4.539 0.000) 6.419 9.871 ( 6.023 -6.023 0.000) 8.518 16.042 ( -5.139 5.139 0.000) 7.267 16.262 ( -5.424 5.424 0.000) 7.671 18.082 ( 7.462 -7.462 0.000) 10.553======================= Grid point 136 (83/195) =======================q-point: ( 0.39 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 475Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.481 ( -0.000 0.000 13.116) 13.116 6.481 ( -0.000 0.000 13.116) 13.116 10.376 ( -0.000 0.000 30.565) 30.565 15.899 ( 0.000 -0.000 -5.017) 5.017 15.899 ( 0.000 -0.000 -5.017) 5.017 19.904 ( 0.000 -0.000 -0.948) 0.948======================= Grid point 137 (84/195) =======================q-point: ( 0.44 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.607 ( 0.297 -0.297 9.581) 9.590 6.743 ( -11.241 11.241 9.714) 18.630 10.640 ( 3.853 -3.853 22.836) 23.478 15.856 ( -0.533 0.533 -3.690) 3.766 15.880 ( -2.547 2.547 -3.935) 5.335 19.795 ( 8.436 -8.436 -0.785) 11.956======================= Grid point 138 (85/195) =======================q-point: ( 0.50 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.688 ( 0.752 -0.752 6.590) 6.676 7.201 ( -19.625 19.625 7.075) 28.642 10.722 ( 7.642 -7.642 14.552) 18.126 15.836 ( -0.929 0.929 -2.669) 2.975 15.913 ( -3.808 3.808 -3.446) 6.394 19.512 ( 15.094 -15.094 -0.609) 21.355======================= Grid point 139 (86/195) =======================q-point: ( 0.56 0.39 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.718 ( 1.934 -1.934 3.573) 4.499 7.771 ( -23.331 23.331 4.571) 33.311 10.627 ( 10.975 -10.975 6.265) 16.738 15.839 ( -1.464 1.464 -1.570) 2.599 15.970 ( -4.083 4.083 -2.483) 6.285 19.114 ( 18.438 -18.438 -0.337) 26.077======================= Grid point 140 (87/195) =======================q-point: (-0.39 -0.61 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 864Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.671 ( 4.129 -4.129 0.000) 5.839 8.326 ( -21.315 21.315 0.000) 30.144 10.377 ( 13.175 -13.175 0.000) 18.632 15.872 ( -2.387 2.387 0.000) 3.376 16.048 ( -4.170 4.170 0.000) 5.898 18.690 ( 17.742 -17.742 0.000) 25.091======================= Grid point 157 (88/195) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 480Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.698 ( -0.000 0.000 6.027) 6.027 6.698 ( -0.000 0.000 6.027) 6.027 10.909 ( -0.000 0.000 15.672) 15.672 15.817 ( 0.000 -0.000 -2.238) 2.238 15.817 ( 0.000 -0.000 -2.238) 2.238 19.887 ( 0.000 -0.000 -0.512) 0.512======================= Grid point 158 (89/195) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.750 ( 0.013 -0.013 3.020) 3.021 6.887 ( -11.689 11.689 3.035) 16.807 10.994 ( 4.352 -4.352 7.801) 9.937 15.801 ( -0.317 0.317 -1.138) 1.224 15.821 ( -1.942 1.942 -1.259) 3.021 19.783 ( 8.487 -8.487 -0.273) 12.005======================= Grid point 159 (90/195) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 865Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.763 ( 0.474 -0.474 0.000) 0.671 7.280 ( -20.299 20.299 0.000) 28.708 10.891 ( 8.324 -8.324 0.000) 11.772 15.806 ( -0.713 0.713 0.000) 1.008 15.873 ( -3.200 3.200 0.000) 4.525 19.505 ( 15.133 -15.133 0.000) 21.401======================= Grid point 179 (91/195) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.766 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 11.090 ( -0.000 0.000 0.000) 0.000 15.792 ( -0.000 0.000 0.000) 0.000 15.792 ( -0.000 0.000 0.000) 0.000 19.881 ( -0.000 0.000 0.000) 0.000======================= Grid point 378 (92/195) =======================q-point: ( 0.17 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.459 ( -0.000 1.536 49.164) 49.188 2.935 ( -0.000 30.346 46.578) 55.591 4.250 ( -0.000 41.095 65.040) 76.935 17.080 ( 0.000 -1.480 -7.921) 8.058 17.196 ( 0.000 6.029 -9.336) 11.114 19.875 ( 0.000 -13.199 -2.280) 13.394======================= Grid point 379 (93/195) =======================q-point: ( 0.22 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.083 ( -8.611 3.794 43.228) 44.240 3.732 ( 12.861 31.967 42.952) 55.065 5.574 ( -24.502 40.342 55.705) 73.013 16.984 ( -0.669 -0.230 -8.092) 8.123 17.149 ( -0.281 4.532 -9.731) 10.738 19.638 ( 4.518 -16.315 -3.996) 17.394======================= Grid point 380 (94/195) =======================q-point: ( 0.28 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.697 ( -9.946 2.960 37.403) 38.815 4.364 ( 19.485 28.953 38.736) 52.139 6.951 ( -33.784 37.878 45.734) 68.321 16.899 ( 0.168 1.528 -8.732) 8.866 17.085 ( -0.532 1.312 -7.919) 8.045 19.328 ( 5.513 -16.779 -5.859) 18.608======================= Grid point 381 (95/195) =======================q-point: ( 0.33 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.221 ( -7.327 1.094 32.041) 32.886 4.839 ( 23.316 23.749 34.187) 47.712 8.234 ( -35.093 33.873 36.050) 60.651 16.816 ( 0.123 2.619 -9.359) 9.720 17.012 ( -0.171 -1.723 -5.013) 5.304 19.011 ( 4.075 -14.860 -7.462) 17.120======================= Grid point 382 (96/195) =======================q-point: ( 0.39 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.621 ( -2.743 -0.627 27.095) 27.241 5.164 ( 25.832 17.786 30.361) 43.651 9.336 ( -31.699 28.019 26.237) 49.783 16.745 ( -1.255 2.701 -9.253) 9.720 16.937 ( 0.345 -3.491 -2.468) 4.290 18.736 ( 1.358 -11.304 -8.553) 14.240======================= Grid point 383 (97/195) =======================q-point: ( 0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.893 ( 2.531 -1.495 22.433) 22.625 5.361 ( 27.282 11.782 27.962) 40.804 10.185 ( -24.979 20.173 15.995) 35.871 16.697 ( -3.103 2.205 -8.441) 9.260 16.872 ( 0.360 -3.688 -0.876) 3.808 18.530 ( -1.723 -7.266 -8.995) 11.691======================= Grid point 384 (98/195) =======================q-point: ( 0.50 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.048 ( 7.822 -1.198 17.794) 19.474 5.460 ( 27.699 5.892 27.135) 39.221 10.722 ( -15.927 10.591 5.301) 19.848 16.672 ( -4.735 1.307 -7.327) 8.821 16.828 ( 0.085 -2.355 -0.146) 2.361 18.404 ( -4.676 -3.495 -8.595) 10.391======================= Grid point 385 (99/195) =======================q-point: (-0.44 0.11 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.098 ( 12.931 0.000 12.931) 18.287 5.490 ( 27.377 -0.000 27.377) 38.717 10.906 ( -5.543 0.000 -5.543) 7.839 16.665 ( -6.098 0.000 -6.098) 8.623 16.813 ( -0.003 0.000 -0.003) 0.004 18.361 ( -7.118 0.000 -7.118) 10.066======================= Grid point 398 (100/195) =======================q-point: ( 0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.587 ( -0.000 -5.411 47.821) 48.126 3.981 ( -0.000 23.856 43.732) 49.815 5.738 ( -0.000 26.548 63.871) 69.168 16.864 ( 0.000 1.681 -10.793) 10.923 16.931 ( 0.000 6.646 -12.988) 14.590 19.835 ( 0.000 -15.668 -1.463) 15.736======================= Grid point 399 (101/195) =======================q-point: ( 0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.100 ( -5.967 -4.637 43.863) 44.509 4.689 ( 10.742 26.191 39.837) 48.871 6.833 ( -17.219 27.609 53.392) 62.526 16.758 ( 1.043 3.289 -11.628) 12.129 16.886 ( -3.780 6.507 -12.107) 14.256 19.572 ( 5.371 -20.101 -2.088) 20.911======================= Grid point 400 (102/195) =======================q-point: ( 0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.592 ( -5.511 -4.876 38.857) 39.548 5.246 ( 18.316 22.447 37.725) 47.566 7.951 ( -26.272 27.700 40.987) 56.013 16.654 ( -0.122 3.504 -12.144) 12.640 16.877 ( -3.923 5.497 -9.732) 11.846 19.226 ( 7.249 -21.025 -3.407) 22.499======================= Grid point 401 (103/195) =======================q-point: ( 0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.991 ( -1.212 -4.855 33.242) 33.616 5.655 ( 22.559 15.459 36.886) 45.918 8.980 ( -28.559 25.945 28.676) 48.074 16.569 ( -2.401 2.970 -11.559) 12.174 16.871 ( -2.408 3.867 -7.254) 8.566 18.867 ( 6.124 -18.654 -5.376) 20.356======================= Grid point 402 (104/195) =======================q-point: ( 0.44 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.268 ( 4.753 -4.176 27.564) 28.281 5.938 ( 24.641 7.461 37.049) 45.116 9.833 ( -25.849 21.564 16.909) 37.671 16.514 ( -4.627 2.435 -10.410) 11.649 16.852 ( -0.877 2.029 -5.068) 5.529 18.551 ( 2.903 -13.848 -7.534) 16.030======================= Grid point 403 (105/195) =======================q-point: ( 0.50 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.422 ( 10.751 -3.238 22.380) 25.039 6.120 ( 25.575 0.035 37.639) 45.506 10.433 ( -19.397 14.409 5.604) 24.804 16.490 ( -6.293 2.057 -9.233) 11.361 16.824 ( 0.032 0.997 -3.506) 3.645 18.320 ( -1.282 -7.964 -8.974) 12.067======================= Grid point 404 (106/195) =======================q-point: ( 0.56 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.464 ( 15.965 -2.589 17.749) 24.012 6.222 ( 26.039 -6.132 38.042) 46.507 10.721 ( -10.389 5.097 -5.314) 12.734 16.491 ( -7.587 1.528 -8.201) 11.276 16.799 ( 0.473 1.508 -2.628) 3.066 18.197 ( -5.311 -2.102 -8.808) 10.498======================= Grid point 405 (107/195) =======================q-point: (-0.39 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.405 ( 20.353 -2.507 13.236) 24.407 6.256 ( 26.495 -11.298 37.843) 47.557 10.661 ( -0.046 -5.080 -15.552) 16.360 16.510 ( -9.047 0.562 -7.085) 11.505 16.793 ( 0.601 3.251 -1.827) 3.777 18.191 ( -8.103 3.319 -7.109) 11.278======================= Grid point 406 (108/195) =======================q-point: (-0.33 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.242 ( 24.252 -3.046 8.464) 25.866 6.219 ( 27.394 -16.185 36.672) 48.551 10.255 ( 10.653 -14.625 -24.183) 30.203 16.552 ( -10.859 -0.605 -5.398) 12.142 16.820 ( 0.174 4.658 -0.689) 4.712 18.290 ( -9.068 8.516 -4.744) 13.314======================= Grid point 407 (109/195) =======================q-point: (-0.28 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.970 ( 28.004 -4.131 3.595) 28.535 6.087 ( 29.132 -21.383 33.954) 49.586 9.545 ( 21.173 -22.429 -29.647) 42.782 16.625 ( -12.493 -1.685 -2.892) 12.933 16.874 ( -1.050 4.126 -0.041) 4.258 18.481 ( -8.596 13.881 -2.213) 16.476======================= Grid point 408 (110/195) =======================q-point: (-0.22 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.588 ( 31.802 -5.524 -0.501) 32.282 5.823 ( 31.781 -26.924 28.477) 50.456 8.604 ( 31.416 -28.166 -29.738) 51.620 16.729 ( -12.651 -2.677 -0.200) 12.933 16.931 ( -3.556 1.839 -0.620) 4.051 18.751 ( -7.495 18.742 0.157) 20.186======================= Grid point 409 (111/195) =======================q-point: (-0.17 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.111 ( 35.700 -6.717 -2.346) 36.402 5.373 ( 34.967 -31.938 17.691) 50.554 7.536 ( 41.426 -32.359 -20.905) 56.571 16.834 ( -9.648 -2.855 0.975) 10.109 16.990 ( -8.311 -1.149 -1.132) 8.467 19.074 ( -6.310 21.358 1.353) 22.311======================= Grid point 410 (112/195) =======================q-point: (-0.11 0.17 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.581 ( 39.642 -6.727 0.000) 40.209 4.674 ( 38.598 -34.299 0.000) 51.636 6.483 ( 50.340 -36.324 0.000) 62.077 16.905 ( -7.073 -1.555 -0.000) 7.242 17.072 ( -11.433 -3.837 -0.000) 12.060 19.394 ( -5.152 20.546 0.000) 21.182======================= Grid point 417 (113/195) =======================q-point: ( 0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.619 ( -0.000 -4.533 41.569) 41.816 4.916 ( -0.000 19.545 37.356) 42.161 7.154 ( -0.000 14.538 58.959) 60.725 16.587 ( 0.000 2.751 -13.114) 13.399 16.636 ( 0.000 6.758 -12.189) 13.937 19.803 ( 0.000 -16.083 -1.394) 16.144======================= Grid point 418 (114/195) =======================q-point: ( 0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.049 ( -2.077 -3.867 38.049) 38.301 5.539 ( 4.372 21.651 33.887) 40.451 8.003 ( -10.021 15.254 48.197) 51.537 16.467 ( -0.492 2.771 -12.976) 13.278 16.619 ( -3.394 9.035 -11.102) 14.711 19.530 ( 5.967 -21.382 -1.706) 22.264======================= Grid point 419 (115/195) =======================q-point: ( 0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.423 ( 1.762 -2.666 32.738) 32.894 6.081 ( 8.166 16.406 34.615) 39.167 8.820 ( -16.969 16.447 34.651) 41.942 16.371 ( -2.712 2.296 -11.836) 12.358 16.649 ( -3.637 9.632 -10.054) 14.390 19.158 ( 8.729 -23.327 -2.713) 25.054======================= Grid point 420 (116/195) =======================q-point: ( 0.44 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.691 ( 7.434 -1.446 27.205) 28.239 6.516 ( 12.116 7.567 37.329) 39.969 9.545 ( -20.000 16.692 20.622) 33.225 16.311 ( -4.756 2.007 -10.409) 11.618 16.683 ( -2.765 8.709 -8.979) 12.811 18.756 ( 8.174 -21.765 -4.319) 23.647======================= Grid point 421 (117/195) =======================q-point: ( 0.50 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.846 ( 12.739 -1.013 22.503) 25.878 6.833 ( 16.083 -1.160 39.782) 42.925 10.112 ( -18.619 14.158 7.537) 24.575 16.286 ( -6.177 2.030 -9.175) 11.246 16.702 ( -1.515 7.231 -8.025) 10.908 18.395 ( 4.768 -17.098 -5.836) 18.685======================= Grid point 422 (118/195) =======================q-point: ( 0.56 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.894 ( 17.268 -1.463 18.471) 25.328 7.037 ( 19.400 -8.300 41.069) 46.173 10.446 ( -13.100 8.222 -4.275) 16.047 16.287 ( -7.255 2.035 -8.231) 11.159 16.702 ( -0.243 6.467 -7.128) 9.628 18.139 ( -0.327 -10.317 -6.326) 12.106======================= Grid point 423 (119/195) =======================q-point: (-0.39 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.840 ( 21.213 -2.567 14.456) 25.798 7.143 ( 21.770 -13.936 40.905) 48.388 10.487 ( -4.578 -0.142 -14.701) 15.398 16.309 ( -8.676 1.539 -7.317) 11.453 16.702 ( 0.644 7.209 -5.606) 9.155 18.027 ( -5.168 -2.845 -5.585) 8.124======================= Grid point 424 (120/195) =======================q-point: (-0.33 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.679 ( 24.786 -4.058 10.043) 27.049 7.155 ( 23.434 -18.785 38.774) 49.046 10.213 ( 5.443 -8.916 -22.677) 24.968 16.357 ( -10.914 0.598 -5.913) 12.427 16.734 ( 0.719 8.391 -3.045) 8.955 18.057 ( -7.926 4.356 -4.312) 10.020======================= Grid point 425 (121/195) =======================q-point: (-0.28 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.408 ( 28.068 -5.660 5.449) 29.147 7.052 ( 24.952 -23.561 33.174) 47.731 9.661 ( 15.830 -16.274 -25.547) 34.177 16.443 ( -13.573 -0.277 -3.642) 14.056 16.802 ( -0.018 7.444 -0.748) 7.482 18.201 ( -8.327 11.448 -2.788) 14.429======================= Grid point 426 (122/195) =======================q-point: (-0.22 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.034 ( 31.018 -7.031 1.607) 31.845 6.775 ( 26.915 -28.342 20.822) 44.286 8.934 ( 25.970 -21.724 -18.886) 38.769 16.576 ( -15.393 -1.101 -1.170) 15.477 16.873 ( -1.336 3.869 -0.018) 4.093 18.441 ( -7.513 18.021 -1.010) 19.550======================= Grid point 427 (123/195) =======================q-point: (-0.17 0.22 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.584 ( 33.567 -7.661 0.000) 34.430 6.227 ( 30.128 -31.745 -0.000) 43.765 8.188 ( 34.930 -26.593 0.000) 43.901 16.729 ( -14.543 -2.122 -0.000) 14.697 16.922 ( -3.688 0.281 -0.000) 3.698 18.751 ( -6.746 21.888 0.000) 22.903======================= Grid point 436 (124/195) =======================q-point: ( 0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.479 ( -0.000 -0.776 33.157) 33.167 5.682 ( -0.000 16.407 29.210) 33.502 8.424 ( -0.000 4.985 51.243) 51.485 16.294 ( 0.000 1.548 -11.770) 11.871 16.372 ( 0.000 7.987 -10.834) 13.460 19.770 ( 0.000 -16.166 -1.462) 16.232======================= Grid point 437 (125/195) =======================q-point: ( 0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.823 ( 3.960 1.227 29.085) 29.379 6.235 ( -5.214 18.472 26.638) 32.833 9.030 ( -3.836 4.104 40.918) 41.301 16.194 ( -1.873 1.435 -10.431) 10.695 16.375 ( -2.233 10.589 -10.115) 14.812 19.491 ( 6.318 -22.127 -1.738) 23.077======================= Grid point 438 (126/195) =======================q-point: ( 0.44 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.075 ( 9.053 2.748 23.973) 25.773 6.811 ( -5.699 14.529 28.405) 32.410 9.539 ( -7.172 4.593 27.949) 29.217 16.131 ( -3.534 1.494 -8.823) 9.622 16.419 ( -2.957 11.231 -9.887) 15.252 19.099 ( 9.592 -24.974 -2.400) 26.861======================= Grid point 439 (127/195) =======================q-point: ( 0.50 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.231 ( 13.162 2.841 19.746) 23.900 7.324 ( -0.907 6.865 32.047) 32.787 9.936 ( -9.674 5.675 13.693) 17.700 16.104 ( -4.511 1.885 -7.541) 8.987 16.464 ( -2.625 10.603 -9.912) 14.750 18.670 ( 9.275 -24.131 -3.078) 26.035======================= Grid point 440 (128/195) =======================q-point: ( 0.56 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.292 ( 16.777 1.764 16.133) 23.342 7.711 ( 6.013 -2.223 35.621) 36.194 10.191 ( -9.654 5.183 -0.286) 10.961 16.103 ( -5.190 2.314 -6.603) 8.712 16.493 ( -1.529 10.045 -9.745) 14.079 18.291 ( 5.604 -19.649 -3.177) 20.678======================= Grid point 441 (129/195) =======================q-point: (-0.39 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.253 ( 20.270 -0.130 12.422) 23.774 7.950 ( 12.280 -10.764 37.134) 40.566 10.250 ( -5.812 1.677 -12.327) 13.731 16.124 ( -6.323 2.211 -5.718) 8.807 16.516 ( -0.242 10.837 -8.305) 13.655 18.038 ( 0.058 -12.541 -2.630) 12.814======================= Grid point 443 (130/195) =======================q-point: (-0.33 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.105 ( 23.687 -2.463 8.213) 25.192 8.030 ( 16.753 -18.023 34.240) 42.164 10.076 ( 1.349 -3.917 -19.696) 20.127 16.170 ( -8.581 1.389 -4.454) 9.767 16.571 ( 0.540 12.666 -4.989) 13.624 17.943 ( -4.864 -4.428 -2.001) 6.875======================= Grid point 444 (131/195) =======================q-point: (-0.28 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.841 ( 26.824 -4.773 3.756) 27.503 7.915 ( 19.714 -23.977 22.687) 38.447 9.710 ( 10.231 -9.588 -16.859) 21.928 16.258 ( -11.790 0.523 -2.349) 12.033 16.676 ( 0.521 12.592 -1.533) 12.695 17.994 ( -7.424 3.968 -1.285) 8.515======================= Grid point 445 (132/195) =======================q-point: (-0.22 0.28 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.473 ( 29.354 -6.513 0.000) 30.068 7.512 ( 22.556 -27.696 -0.000) 35.719 9.291 ( 19.007 -15.238 0.000) 24.361 16.399 ( -14.618 -0.170 -0.000) 14.619 16.793 ( -0.220 8.783 0.000) 8.786 18.169 ( -7.804 12.270 0.000) 14.542======================= Grid point 456 (133/195) =======================q-point: ( 0.39 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.134 ( -0.000 3.752 23.832) 24.126 6.254 ( -0.000 14.198 20.601) 25.020 9.489 ( -0.000 -1.995 41.209) 41.257 16.061 ( 0.000 0.876 -8.363) 8.409 16.144 ( 0.000 7.859 -8.847) 11.834 19.737 ( 0.000 -16.405 -1.390) 16.464======================= Grid point 457 (134/195) =======================q-point: ( 0.44 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.378 ( 9.401 6.428 19.358) 22.459 6.757 ( -13.957 17.622 18.781) 29.293 9.868 ( 0.563 -4.587 31.850) 32.184 15.998 ( -1.602 1.222 -6.611) 6.911 16.159 ( -1.884 9.735 -8.579) 13.112 19.453 ( 6.532 -22.833 -1.530) 23.798======================= Grid point 458 (135/195) =======================q-point: ( 0.50 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.526 ( 12.558 6.693 15.406) 20.973 7.361 ( -16.395 17.615 19.202) 30.786 10.101 ( 1.005 -5.952 20.863) 21.718 15.970 ( -2.187 1.893 -5.289) 6.029 16.202 ( -2.779 9.935 -8.733) 13.517 19.051 ( 9.970 -26.106 -1.685) 27.996======================= Grid point 459 (136/195) =======================q-point: ( 0.56 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.596 ( 15.162 5.577 12.054) 20.156 7.944 ( -12.915 12.837 21.228) 27.968 10.188 ( 1.115 -6.207 8.436) 10.533 15.968 ( -2.423 2.674 -4.331) 5.637 16.245 ( -2.447 9.645 -8.652) 13.186 18.617 ( 9.541 -25.367 -1.537) 27.146======================= Grid point 460 (137/195) =======================q-point: ( 0.61 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.577 ( 18.068 3.425 8.518) 20.266 8.409 ( -5.455 3.602 23.584) 24.473 10.126 ( 1.484 -5.809 -4.431) 7.456 15.988 ( -3.121 2.997 -3.348) 5.471 16.288 ( -1.383 10.466 -7.221) 12.790 18.245 ( 5.616 -20.732 -1.036) 21.504======================= Grid point 461 (138/195) =======================q-point: (-0.33 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.449 ( 21.281 0.579 4.409) 21.741 8.652 ( 4.171 -9.023 20.438) 22.727 9.939 ( 2.530 -4.462 -11.616) 12.698 16.033 ( -5.053 2.327 -2.053) 5.929 16.367 ( -0.321 13.052 -3.760) 13.586 18.005 ( 0.068 -13.522 -0.539) 13.533======================= Grid point 462 (139/195) =======================q-point: (-0.28 0.33 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.201 ( 24.396 -2.404 0.000) 24.514 8.509 ( 13.359 -20.397 -0.000) 24.383 9.767 ( 5.069 -4.228 0.000) 6.601 16.117 ( -8.359 1.300 -0.000) 8.460 16.508 ( 0.408 14.861 0.000) 14.866 17.922 ( -4.722 -5.104 -0.000) 6.953======================= Grid point 475 (140/195) =======================q-point: ( 0.44 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.576 ( -0.000 7.728 14.794) 16.690 6.633 ( -0.000 12.892 12.640) 18.055 10.300 ( -0.000 -6.284 29.141) 29.810 15.912 ( 0.000 1.078 -4.766) 4.886 15.970 ( 0.000 6.106 -6.275) 8.755 19.708 ( 0.000 -16.713 -1.071) 16.748======================= Grid point 476 (141/195) =======================q-point: ( 0.50 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.720 ( 11.726 9.572 10.717) 18.547 7.097 ( -18.613 18.746 10.839) 28.554 10.476 ( 3.005 -9.895 20.723) 23.160 15.886 ( -0.288 1.921 -3.312) 3.840 15.989 ( -2.124 7.054 -6.060) 9.539 19.423 ( 6.636 -23.329 -0.981) 24.274======================= Grid point 477 (142/195) =======================q-point: ( 0.56 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.788 ( 13.359 8.849 7.504) 17.694 7.687 ( -22.220 21.589 9.288) 32.343 10.481 ( 5.906 -12.753 11.746) 18.316 15.883 ( -0.149 2.930 -2.387) 3.782 16.034 ( -2.901 7.163 -5.460) 9.463 19.023 ( 10.042 -26.618 -0.771) 28.460======================= Grid point 478 (143/195) =======================q-point: ( 0.61 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.782 ( 15.498 6.928 4.066) 17.456 8.275 ( -20.752 19.106 7.296) 29.136 10.322 ( 8.570 -14.712 3.097) 17.305 15.903 ( -0.505 3.664 -1.349) 3.937 16.097 ( -2.419 7.837 -3.628) 8.968 18.596 ( 9.471 -25.724 -0.398) 27.414======================= Grid point 479 (144/195) =======================q-point: (-0.33 0.39 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.675 ( 18.295 3.995 0.000) 18.726 8.702 ( -13.103 9.428 -0.000) 16.142 10.056 ( 9.097 -13.231 -0.000) 16.056 15.950 ( -2.030 3.382 0.000) 3.945 16.199 ( -1.421 10.254 0.000) 10.352 18.234 ( 5.523 -20.951 -0.000) 21.667======================= Grid point 494 (145/195) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.822 ( -0.000 10.392 6.945) 12.500 6.843 ( -0.000 12.261 5.815) 13.570 10.812 ( -0.000 -8.206 15.219) 17.291 15.836 ( 0.000 1.667 -1.956) 2.570 15.859 ( -0.000 3.750 -3.336) 5.020 19.689 ( 0.000 -16.908 -0.567) 16.918======================= Grid point 495 (146/195) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.881 ( 12.129 10.919 3.400) 16.670 7.260 ( -20.175 19.916 3.478) 28.562 10.801 ( 3.957 -12.077 7.288) 14.650 15.837 ( 1.067 2.779 -1.051) 3.157 15.892 ( -2.641 4.478 -2.168) 5.632 19.408 ( 6.662 -23.526 -0.322) 24.453======================= Grid point 496 (147/195) =======================q-point: (-0.39 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.874 ( 13.388 9.547 0.000) 16.444 7.793 ( -23.962 23.208 -0.000) 33.358 10.619 ( 7.433 -14.961 -0.000) 16.706 15.856 ( 0.798 3.580 0.000) 3.668 15.969 ( -2.993 5.613 0.000) 6.361 19.015 ( 10.028 -26.729 -0.000) 28.549======================= Grid point 515 (148/195) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.903 ( -0.000 11.621 0.000) 11.621 6.907 ( -0.000 11.785 0.000) 11.785 10.988 ( 0.000 -8.661 0.000) 8.661 15.817 ( -0.000 2.382 0.000) 2.382 15.818 ( -0.000 2.216 0.000) 2.216 19.682 ( 0.000 -16.962 0.000) 16.962======================= Grid point 754 (149/195) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.529 ( -0.000 -1.940 41.625) 41.670 5.505 ( -0.000 30.048 33.350) 44.890 7.603 ( -0.000 23.510 46.740) 52.319 16.662 ( 0.000 3.431 -13.983) 14.398 16.818 ( 0.000 7.762 -9.576) 12.327 19.313 ( 0.000 -24.906 -2.504) 25.031======================= Grid point 755 (150/195) =======================q-point: ( 0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.978 ( -0.134 -1.294 38.552) 38.574 6.121 ( 13.885 27.898 29.905) 43.190 8.431 ( -15.522 21.194 36.235) 44.756 16.532 ( -0.782 2.571 -14.585) 14.830 16.822 ( -1.365 7.125 -7.199) 10.220 18.967 ( 2.329 -25.842 -3.639) 26.200======================= Grid point 756 (151/195) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.367 ( 3.508 -1.302 34.722) 34.923 6.525 ( 23.730 21.760 29.234) 43.488 9.242 ( -23.389 19.306 24.020) 38.688 16.418 ( -3.272 1.677 -13.116) 13.621 16.831 ( -0.779 4.706 -5.434) 7.231 18.606 ( 1.748 -22.793 -5.619) 23.540======================= Grid point 757 (152/195) =======================q-point: ( 0.50 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.656 ( 8.941 -1.162 30.269) 31.583 6.766 ( 28.966 14.378 29.952) 44.078 9.926 ( -23.616 15.420 11.965) 30.637 16.347 ( -5.652 1.090 -11.005) 12.420 16.821 ( -0.226 1.812 -3.668) 4.097 18.294 ( -0.898 -16.555 -7.808) 18.326======================= Grid point 758 (153/195) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.829 ( 14.756 -0.684 25.427) 29.407 6.891 ( 31.229 7.048 31.041) 44.592 10.384 ( -18.385 8.701 0.618) 20.350 16.316 ( -7.202 0.636 -9.243) 11.735 16.801 ( -0.379 0.106 -2.109) 2.145 18.082 ( -4.418 -8.566 -8.801) 13.052======================= Grid point 759 (154/195) =======================q-point: (-0.39 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.886 ( 20.283 0.000 20.283) 28.685 6.929 ( 31.687 0.000 31.687) 44.812 10.545 ( -9.773 0.000 -9.773) 13.821 16.309 ( -8.138 0.000 -8.138) 11.508 16.791 ( -1.047 0.000 -1.047) 1.480 18.006 ( -7.514 -0.000 -7.514) 10.626======================= Grid point 774 (155/195) =======================q-point: ( 0.39 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.446 ( -0.000 -2.002 37.505) 37.559 6.190 ( -0.000 26.556 26.139) 37.262 8.609 ( -0.000 11.263 40.658) 42.189 16.338 ( 0.000 2.015 -13.114) 13.268 16.605 ( -0.000 11.253 -9.349) 14.630 19.262 ( 0.000 -26.741 -2.150) 26.828======================= Grid point 775 (156/195) =======================q-point: ( 0.44 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.830 ( 3.642 -0.814 34.721) 34.921 6.738 ( 5.828 24.590 23.798) 34.713 9.188 ( -9.176 9.649 29.544) 32.406 16.227 ( -2.098 1.366 -11.257) 11.532 16.641 ( -0.935 11.273 -8.669) 14.251 18.889 ( 3.067 -28.631 -3.266) 28.979======================= Grid point 776 (157/195) =======================q-point: ( 0.50 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.124 ( 10.056 0.595 30.036) 31.680 7.163 ( 11.625 16.722 26.320) 33.279 9.704 ( -15.091 9.324 16.366) 24.136 16.162 ( -4.130 1.085 -8.916) 9.886 16.677 ( -0.703 9.931 -8.033) 12.793 18.485 ( 2.845 -26.553 -4.815) 27.136======================= Grid point 777 (158/195) =======================q-point: ( 0.56 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.299 ( 16.567 1.833 24.746) 29.836 7.459 ( 16.561 6.557 30.119) 34.992 10.099 ( -15.940 7.517 3.346) 17.939 16.138 ( -5.349 1.040 -7.117) 8.963 16.700 ( -0.071 8.369 -6.942) 10.873 18.132 ( -0.293 -20.491 -5.975) 21.346======================= Grid point 778 (159/195) =======================q-point: ( 0.61 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.354 ( 22.264 2.346 19.511) 29.696 7.627 ( 19.897 -3.176 32.356) 38.117 10.294 ( -11.566 2.820 -8.061) 14.377 16.138 ( -5.975 0.766 -6.177) 8.628 16.717 ( 0.417 7.285 -5.116) 8.912 17.908 ( -4.909 -11.010 -5.889) 13.416======================= Grid point 779 (160/195) =======================q-point: (-0.33 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.290 ( 27.183 2.127 14.180) 30.733 7.672 ( 21.375 -11.837 31.725) 40.044 10.234 ( -3.293 -3.497 -16.551) 17.234 16.149 ( -6.898 0.158 -5.617) 8.897 16.745 ( 0.021 5.900 -2.659) 6.471 17.866 ( -8.410 0.601 -4.475) 9.545======================= Grid point 780 (161/195) =======================q-point: (-0.28 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.104 ( 31.437 1.451 8.648) 32.637 7.586 ( 21.406 -19.684 26.993) 39.677 9.925 ( 7.260 -8.880 -19.670) 22.770 16.179 ( -8.928 -0.337 -4.422) 9.969 16.786 ( -1.603 2.640 -0.732) 3.174 18.004 ( -8.836 12.346 -2.284) 15.353======================= Grid point 781 (162/195) =======================q-point: (-0.22 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.804 ( 34.890 0.657 3.469) 35.068 7.330 ( 21.311 -26.314 16.230) 37.550 9.449 ( 18.737 -12.293 -14.187) 26.523 16.252 ( -11.830 -0.758 -2.264) 12.068 16.817 ( -3.682 -1.958 -0.134) 4.173 18.280 ( -6.940 21.581 -0.311) 22.671======================= Grid point 782 (163/195) =======================q-point: (-0.17 0.28 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 5.410 ( 37.282 0.283 0.000) 37.283 6.846 ( 23.622 -29.618 -0.000) 37.885 8.926 ( 29.038 -15.691 0.000) 33.006 16.379 ( -14.304 -1.446 -0.000) 14.377 16.822 ( -5.381 -5.801 -0.000) 7.912 18.627 ( -4.813 26.247 0.000) 26.685======================= Grid point 793 (164/195) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.222 ( -0.000 3.066 29.659) 29.817 6.702 ( -0.000 23.941 18.529) 30.274 9.458 ( -0.000 0.061 33.056) 33.056 16.087 ( 0.000 1.208 -8.546) 8.631 16.386 ( -0.000 12.454 -9.650) 15.755 19.212 ( 0.000 -28.145 -2.121) 28.225======================= Grid point 794 (165/195) =======================q-point: ( 0.50 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.532 ( 10.414 5.496 25.806) 28.366 7.216 ( -6.105 22.036 17.981) 29.089 9.786 ( -3.223 -1.852 22.577) 22.881 16.028 ( -1.804 1.289 -6.145) 6.533 16.426 ( -0.780 12.838 -9.814) 16.179 18.819 ( 3.386 -30.929 -2.721) 31.232======================= Grid point 795 (166/195) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.707 ( 17.856 7.390 20.311) 28.036 7.723 ( -4.620 13.937 21.912) 26.376 10.004 ( -5.801 -1.945 10.079) 11.791 16.011 ( -2.662 1.580 -4.328) 5.321 16.470 ( -0.614 12.798 -9.631) 16.029 18.393 ( 3.097 -29.591 -3.102) 29.914======================= Grid point 796 (167/195) =======================q-point: ( 0.61 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.762 ( 22.961 7.448 15.308) 28.584 8.115 ( 1.553 2.517 25.860) 26.028 10.098 ( -6.416 -1.629 -2.869) 7.215 16.019 ( -2.900 1.612 -3.376) 4.733 16.518 ( 0.199 13.327 -8.209) 15.654 18.030 ( -0.591 -23.800 -2.880) 23.980======================= Grid point 797 (168/195) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2920Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.700 ( 27.183 6.126 10.322) 29.715 8.320 ( 7.883 -10.032 26.157) 29.102 10.044 ( -3.376 -1.997 -12.480) 13.082 16.034 ( -3.435 0.988 -2.961) 4.641 16.590 ( 0.930 13.817 -4.996) 14.722 17.817 ( -5.742 -13.830 -2.223) 15.139======================= Grid point 798 (169/195) =======================q-point: (-0.28 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.514 ( 30.818 4.080 5.049) 31.494 8.284 ( 12.083 -21.161 17.781) 30.165 9.863 ( 3.497 -3.049 -12.291) 13.138 16.060 ( -5.330 0.250 -2.025) 5.707 16.691 ( 0.552 10.906 -1.510) 11.024 17.801 ( -9.100 -0.324 -1.286) 9.196======================= Grid point 799 (170/195) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.206 ( 33.544 1.976 0.000) 33.602 7.951 ( 15.530 -27.065 -0.000) 31.204 9.646 ( 11.875 -6.195 0.000) 13.393 16.126 ( -8.595 -0.235 -0.000) 8.598 16.776 ( -1.433 4.095 0.000) 4.339 17.978 ( -8.862 13.392 0.000) 16.059======================= Grid point 812 (171/195) =======================q-point: ( 0.50 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.793 ( -0.000 9.902 19.891) 22.220 7.045 ( -0.000 22.229 11.476) 25.016 10.117 ( -0.000 -8.749 24.168) 25.703 15.944 ( 0.000 1.640 -4.060) 4.379 16.171 ( -0.000 11.116 -8.873) 14.224 19.168 ( 0.000 -29.273 -1.599) 29.317======================= Grid point 813 (172/195) =======================q-point: ( 0.56 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.996 ( 17.903 12.897 14.595) 26.455 7.562 ( -17.861 21.074 11.962) 30.103 10.221 ( 1.098 -11.445 15.094) 18.974 15.936 ( -0.548 2.241 -2.169) 3.166 16.206 ( -0.891 11.890 -8.819) 14.831 18.769 ( 3.430 -32.369 -1.567) 32.588======================= Grid point 814 (173/195) =======================q-point: ( 0.61 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.051 ( 22.418 12.774 9.805) 27.602 8.132 ( -17.377 15.850 12.855) 26.804 10.177 ( 2.407 -12.535 5.094) 13.743 15.952 ( -0.417 2.630 -1.167) 2.907 16.265 ( -0.725 13.205 -7.367) 15.138 18.344 ( 2.926 -31.086 -1.239) 31.248======================= Grid point 815 (174/195) =======================q-point: (-0.33 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.997 ( 25.694 10.695 5.122) 28.299 8.568 ( -11.021 4.666 11.551) 16.634 10.011 ( 3.599 -10.596 -3.181) 11.634 15.974 ( -0.595 2.102 -0.801) 2.327 16.367 ( 0.126 15.625 -3.908) 16.107 17.992 ( -0.990 -25.206 -0.695) 25.235======================= Grid point 817 (175/195) =======================q-point: (-0.28 0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.820 ( 28.666 7.532 0.000) 29.639 8.672 ( 0.326 -12.376 -0.000) 12.380 9.852 ( 2.963 -3.758 -0.000) 4.786 16.000 ( -2.138 1.053 -0.000) 2.383 16.527 ( 0.948 16.353 0.000) 16.381 17.794 ( -6.072 -14.868 -0.000) 16.060======================= Grid point 832 (176/195) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.136 ( 0.000 15.661 10.168) 18.673 7.234 ( -0.000 21.015 4.988) 21.599 10.551 ( -0.000 -13.934 13.203) 19.196 15.888 ( 0.000 2.698 -1.048) 2.894 15.996 ( -0.000 8.405 -5.940) 10.292 19.141 ( 0.000 -29.863 -0.776) 29.873======================= Grid point 833 (177/195) =======================q-point: ( 0.61 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.213 ( 21.388 16.853 4.539) 27.605 7.752 ( -23.610 21.746 4.263) 32.380 10.462 ( 3.229 -16.788 5.529) 17.968 15.914 ( 0.807 3.388 -0.076) 3.483 16.051 ( -1.348 10.074 -4.018) 10.929 18.746 ( 3.384 -32.905 -0.459) 33.081======================= Grid point 834 (178/195) =======================q-point: (-0.33 -0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.163 ( 23.566 14.524 0.000) 27.682 8.283 ( -22.055 17.891 -0.000) 28.399 10.237 ( 5.866 -17.217 -0.000) 18.189 15.942 ( 0.770 3.178 0.000) 3.270 16.172 ( -0.977 12.948 0.000) 12.984 18.331 ( 2.809 -31.447 -0.000) 31.572======================= Grid point 853 (179/195) =======================q-point: (-0.39 -0.50 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.268 ( -0.000 18.495 0.000) 18.495 7.274 ( -0.000 19.937 -0.000) 19.937 10.706 ( 0.000 -15.525 0.000) 15.525 15.884 ( -0.000 3.267 0.000) 3.267 15.918 ( -0.000 6.962 0.000) 6.962 19.132 ( 0.000 -30.013 0.000) 30.013======================= Grid point 1133 (180/195) =======================q-point: ( 0.50 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.248 ( -0.000 -0.833 34.798) 34.808 7.309 ( -0.000 28.029 16.694) 32.624 9.512 ( -0.000 4.644 21.981) 22.466 16.112 ( 0.000 0.925 -8.610) 8.659 16.669 ( -0.000 10.733 -7.962) 13.364 18.519 ( 0.000 -30.044 -4.505) 30.380======================= Grid point 1134 (181/195) =======================q-point: ( 0.56 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.585 ( 7.000 -1.036 32.096) 32.867 7.752 ( 7.597 24.084 15.462) 29.611 9.795 ( -8.311 2.334 11.562) 14.429 16.052 ( -1.937 0.776 -5.618) 5.993 16.698 ( -0.052 8.864 -6.694) 11.108 18.127 ( -0.121 -26.328 -6.035) 27.012======================= Grid point 1135 (182/195) =======================q-point: ( 0.61 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.793 ( 14.511 -0.641 27.258) 30.886 8.032 ( 14.466 13.541 17.399) 26.370 10.005 ( -11.982 1.378 0.165) 12.062 16.037 ( -2.859 0.577 -3.635) 4.660 16.719 ( -0.125 5.545 -4.257) 6.991 17.816 ( -2.901 -16.230 -6.966) 17.898======================= Grid point 1136 (183/195) =======================q-point: (-0.33 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.863 ( 21.305 0.000 21.305) 30.129 8.126 ( 17.891 0.000 17.891) 25.301 10.086 ( -8.750 0.000 -8.750) 12.374 16.038 ( -3.015 0.000 -3.015) 4.264 16.728 ( -1.456 0.000 -1.456) 2.059 17.694 ( -6.028 -0.000 -6.028) 8.525======================= Grid point 1153 (184/195) =======================q-point: ( 0.56 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1548Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.968 ( 0.000 4.291 27.195) 27.531 7.615 ( -0.000 26.533 9.998) 28.354 9.938 ( -0.000 -6.211 15.191) 16.412 15.981 ( 0.000 1.440 -3.121) 3.438 16.463 ( -0.000 13.669 -9.633) 16.722 18.429 ( 0.000 -33.268 -3.146) 33.416======================= Grid point 1154 (185/195) =======================q-point: ( 0.61 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.226 ( 14.323 5.341 22.659) 27.333 8.042 ( -5.527 20.334 9.820) 23.247 9.992 ( -2.377 -7.672 5.941) 9.990 15.980 ( -0.704 1.484 -1.117) 1.986 16.521 ( 0.067 14.431 -8.117) 16.558 18.018 ( -0.342 -30.533 -3.323) 30.715======================= Grid point 1155 (186/195) =======================q-point: ( 0.67 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.297 ( 23.138 6.700 15.543) 28.668 8.374 ( -2.931 5.035 11.795) 13.155 9.962 ( -3.007 -5.227 -3.087) 6.774 15.994 ( -0.517 0.967 -0.585) 1.242 16.607 ( 0.451 13.600 -4.727) 14.405 17.701 ( -3.948 -20.792 -3.057) 21.383======================= Grid point 1156 (187/195) =======================q-point: (-0.28 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.209 ( 28.617 6.262 7.972) 30.360 8.453 ( 2.270 -13.609 8.786) 16.357 9.894 ( -0.188 0.309 -5.966) 5.977 15.998 ( -0.636 0.063 -0.722) 0.964 16.693 ( -0.468 5.916 -1.120) 6.039 17.602 ( -7.561 -1.657 -1.962) 7.985======================= Grid point 1157 (188/195) =======================q-point: (-0.22 0.39 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 6.967 ( 31.759 4.124 0.000) 32.026 8.218 ( 7.567 -24.788 -0.000) 25.917 9.844 ( 5.693 2.067 0.000) 6.057 16.005 ( -2.376 -0.523 -0.000) 2.433 16.717 ( -3.851 -4.389 -0.000) 5.839 17.782 ( -7.555 17.796 0.000) 19.333======================= Grid point 1172 (189/195) =======================q-point: ( 0.61 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.471 ( -0.000 11.937 16.291) 20.196 7.767 ( 0.000 24.374 3.122) 24.573 10.209 ( -0.000 -14.886 8.261) 17.025 15.950 ( 0.000 2.431 -0.029) 2.431 16.256 ( -0.000 14.310 -7.556) 16.182 18.378 ( 0.000 -34.974 -1.353) 35.001======================= Grid point 1173 (190/195) =======================q-point: ( 0.67 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 2916Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.585 ( 23.825 13.726 8.048) 28.650 8.199 ( -19.215 15.801 3.617) 25.139 10.079 ( 1.776 -14.939 1.814) 15.154 15.978 ( 0.400 2.019 0.357) 2.089 16.369 ( 0.016 17.140 -4.064) 17.616 17.971 ( -0.570 -32.445 -0.902) 32.462======================= Grid point 1174 (191/195) =======================q-point: (-0.28 0.44 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1539Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.478 ( 27.748 11.374 0.000) 29.989 8.522 ( -12.854 0.687 -0.000) 12.873 9.915 ( 2.325 -8.218 -0.000) 8.541 15.991 ( 0.615 1.044 0.000) 1.211 16.545 ( 0.548 16.825 0.000) 16.834 17.667 ( -4.382 -22.514 -0.000) 22.936======================= Grid point 1191 (192/195) =======================q-point: (-0.33 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.691 ( -0.000 16.833 0.000) 16.833 7.771 ( -0.000 22.056 0.000) 22.056 10.306 ( 0.000 -18.291 0.000) 18.291 15.956 ( -0.000 2.759 0.000) 2.759 16.159 ( -0.000 14.338 0.000) 14.338 18.363 ( 0.000 -35.417 0.000) 35.417======================= Grid point 1508 (193/195) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1550Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.619 ( -0.000 0.061 24.033) 24.033 8.288 ( -0.000 19.057 -1.605) 19.125 9.926 ( -0.000 -8.198 1.834) 8.401 15.991 ( 0.000 0.985 0.526) 1.117 16.612 ( -0.000 13.210 -4.549) 13.972 17.653 ( 0.000 -23.259 -3.542) 23.527======================= Grid point 1509 (194/195) =======================q-point: (-0.28 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 1467Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.757 ( 16.501 0.000 16.501) 23.336 8.399 ( -5.207 0.000 -5.207) 7.364 9.882 ( -0.472 -0.000 -0.472) 0.667 16.002 ( 0.411 0.000 0.411) 0.581 16.676 ( -0.667 0.000 -0.667) 0.943 17.480 ( -2.755 -0.000 -2.755) 3.896======================= Grid point 1528 (195/195) =======================q-point: (-0.28 -0.50 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.65e-04 Number of triplets: 819Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 7.975 ( -0.000 6.825 0.000) 6.825 8.195 ( -0.000 11.956 0.000) 11.956 9.944 ( 0.000 -10.498 0.000) 10.498 16.002 ( -0.000 1.063 0.000) 1.063 16.551 ( -0.000 16.843 0.000) 16.843 17.614 ( 0.000 -25.400 0.000) 25.400=================== 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 3/34992 10.0 2831.562 2831.562 2831.562 0.000 -0.000 -0.000 3/34992 20.0 5103.130 5103.130 5103.130 0.000 -0.000 -0.000 3/34992 30.0 3262.133 3262.133 3262.133 0.000 -0.000 -0.000 3/34992 40.0 2295.278 2295.278 2295.278 0.000 -0.000 -0.000 3/34992 50.0 1717.634 1717.634 1717.634 0.000 -0.000 -0.000 3/34992 60.0 1342.427 1342.427 1342.427 0.000 -0.000 -0.000 3/34992 70.0 1092.545 1092.545 1092.545 0.000 -0.000 -0.000 3/34992 80.0 919.369 919.369 919.369 0.000 -0.000 -0.000 3/34992 90.0 792.187 792.187 792.187 0.000 -0.000 -0.000 3/34992 100.0 693.395 693.395 693.395 0.000 -0.000 -0.000 3/34992 110.0 613.546 613.546 613.546 0.000 -0.000 -0.000 3/34992 120.0 547.503 547.503 547.503 0.000 -0.000 -0.000 3/34992 130.0 492.191 492.191 492.191 0.000 -0.000 -0.000 3/34992 140.0 445.513 445.513 445.513 0.000 -0.000 -0.000 3/34992 150.0 405.887 405.887 405.887 0.000 -0.000 -0.000 3/34992 160.0 372.057 372.057 372.057 0.000 -0.000 -0.000 3/34992 170.0 343.005 343.005 343.005 0.000 -0.000 -0.000 3/34992 180.0 317.904 317.904 317.904 0.000 -0.000 -0.000 3/34992 190.0 296.081 296.081 296.081 0.000 -0.000 -0.000 3/34992 200.0 276.989 276.989 276.989 0.000 -0.000 -0.000 3/34992 210.0 260.183 260.183 260.183 0.000 -0.000 -0.000 3/34992 220.0 245.301 245.301 245.301 0.000 -0.000 -0.000 3/34992 230.0 232.048 232.048 232.048 0.000 -0.000 -0.000 3/34992 240.0 220.180 220.180 220.180 0.000 -0.000 -0.000 3/34992 250.0 209.499 209.499 209.499 0.000 -0.000 -0.000 3/34992 260.0 199.840 199.840 199.840 0.000 -0.000 -0.000 3/34992 270.0 191.065 191.065 191.065 0.000 -0.000 -0.000 3/34992 280.0 183.060 183.060 183.060 0.000 -0.000 -0.000 3/34992 290.0 175.728 175.728 175.728 0.000 -0.000 -0.000 3/34992 300.0 168.988 168.988 168.988 0.000 -0.000 -0.000 3/34992 310.0 162.771 162.771 162.771 0.000 -0.000 -0.000 3/34992 320.0 157.018 157.018 157.018 0.000 -0.000 -0.000 3/34992 330.0 151.678 151.678 151.678 0.000 -0.000 -0.000 3/34992 340.0 146.709 146.709 146.709 0.000 -0.000 -0.000 3/34992 350.0 142.071 142.071 142.071 0.000 -0.000 -0.000 3/34992 360.0 137.732 137.732 137.732 0.000 -0.000 -0.000 3/34992 370.0 133.665 133.665 133.665 0.000 -0.000 -0.000 3/34992 380.0 129.843 129.843 129.843 0.000 -0.000 -0.000 3/34992 390.0 126.244 126.244 126.244 0.000 -0.000 -0.000 3/34992 400.0 122.850 122.850 122.850 0.000 -0.000 -0.000 3/34992 410.0 119.642 119.642 119.642 0.000 -0.000 -0.000 3/34992 420.0 116.605 116.605 116.605 0.000 -0.000 -0.000 3/34992 430.0 113.726 113.726 113.726 0.000 -0.000 -0.000 3/34992 440.0 110.993 110.993 110.993 0.000 -0.000 -0.000 3/34992 450.0 108.393 108.393 108.393 0.000 -0.000 -0.000 3/34992 460.0 105.918 105.918 105.918 0.000 -0.000 -0.000 3/34992 470.0 103.559 103.559 103.559 0.000 -0.000 -0.000 3/34992 480.0 101.306 101.306 101.306 0.000 -0.000 -0.000 3/34992 490.0 99.154 99.154 99.154 0.000 -0.000 -0.000 3/34992 500.0 97.095 97.095 97.095 0.000 -0.000 -0.000 3/34992 510.0 95.123 95.123 95.123 0.000 -0.000 -0.000 3/34992 520.0 93.233 93.233 93.233 0.000 -0.000 -0.000 3/34992 530.0 91.419 91.419 91.419 0.000 -0.000 -0.000 3/34992 540.0 89.677 89.677 89.677 0.000 -0.000 -0.000 3/34992 550.0 88.003 88.003 88.003 0.000 -0.000 -0.000 3/34992 560.0 86.392 86.392 86.392 0.000 -0.000 -0.000 3/34992 570.0 84.841 84.841 84.841 0.000 -0.000 -0.000 3/34992 580.0 83.347 83.347 83.347 0.000 -0.000 -0.000 3/34992 590.0 81.906 81.906 81.906 0.000 -0.000 -0.000 3/34992 600.0 80.515 80.515 80.515 0.000 -0.000 -0.000 3/34992 610.0 79.173 79.173 79.173 0.000 -0.000 -0.000 3/34992 620.0 77.876 77.876 77.876 0.000 -0.000 -0.000 3/34992 630.0 76.621 76.621 76.621 0.000 -0.000 -0.000 3/34992 640.0 75.408 75.408 75.408 0.000 -0.000 -0.000 3/34992 650.0 74.234 74.234 74.234 0.000 -0.000 -0.000 3/34992 660.0 73.097 73.097 73.097 0.000 -0.000 -0.000 3/34992 670.0 71.995 71.995 71.995 0.000 -0.000 -0.000 3/34992 680.0 70.926 70.926 70.926 0.000 -0.000 -0.000 3/34992 690.0 69.890 69.890 69.890 0.000 -0.000 -0.000 3/34992 700.0 68.884 68.884 68.884 0.000 -0.000 -0.000 3/34992 710.0 67.908 67.908 67.908 0.000 -0.000 -0.000 3/34992 720.0 66.959 66.959 66.959 0.000 -0.000 -0.000 3/34992 730.0 66.038 66.038 66.038 0.000 -0.000 -0.000 3/34992 740.0 65.141 65.141 65.141 0.000 -0.000 -0.000 3/34992 750.0 64.270 64.270 64.270 0.000 -0.000 -0.000 3/34992 760.0 63.422 63.422 63.422 0.000 -0.000 -0.000 3/34992 770.0 62.596 62.596 62.596 0.000 -0.000 -0.000 3/34992 780.0 61.792 61.792 61.792 0.000 -0.000 -0.000 3/34992 790.0 61.009 61.009 61.009 0.000 -0.000 -0.000 3/34992 800.0 60.246 60.246 60.246 0.000 -0.000 -0.000 3/34992 810.0 59.502 59.502 59.502 0.000 -0.000 -0.000 3/34992 820.0 58.777 58.777 58.777 0.000 -0.000 -0.000 3/34992 830.0 58.069 58.069 58.069 0.000 -0.000 -0.000 3/34992 840.0 57.379 57.379 57.379 0.000 -0.000 -0.000 3/34992 850.0 56.705 56.705 56.705 0.000 -0.000 -0.000 3/34992 860.0 56.047 56.047 56.047 0.000 -0.000 -0.000 3/34992 870.0 55.404 55.404 55.404 0.000 -0.000 -0.000 3/34992 880.0 54.776 54.776 54.776 0.000 -0.000 -0.000 3/34992 890.0 54.163 54.163 54.163 0.000 -0.000 -0.000 3/34992 900.0 53.563 53.563 53.563 0.000 -0.000 -0.000 3/34992 910.0 52.977 52.977 52.977 0.000 -0.000 -0.000 3/34992 920.0 52.403 52.403 52.403 0.000 -0.000 -0.000 3/34992 930.0 51.842 51.842 51.842 0.000 -0.000 -0.000 3/34992 940.0 51.293 51.293 51.293 0.000 -0.000 -0.000 3/34992 950.0 50.756 50.756 50.756 0.000 -0.000 -0.000 3/34992 960.0 50.230 50.230 50.230 0.000 -0.000 -0.000 3/34992 970.0 49.715 49.715 49.715 0.000 -0.000 -0.000 3/34992 980.0 49.211 49.211 49.211 0.000 -0.000 -0.000 3/34992 990.0 48.717 48.717 48.717 0.000 -0.000 -0.000 3/34992 1000.0 48.232 48.232 48.232 0.000 -0.000 -0.000 3/34992Thermal conductivity related properties were written into "kappa-m181818.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:33:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|