# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/85d65ddf-f0a4-4329-bef6-78969835a668/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 BeTe / F-43m (216) / materials id 252](https://mdr.nims.go.jp/datasets/0b3f7f9e-b008-4a51-8bd9-e66fd61030e8) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:30:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.806452070000000 2.806452070000000 b 2.806452070000000 0.000000000000000 2.806452070000000 c 2.806452070000000 2.806452070000000 0.000000000000000Atomic positions (fractional): *1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 *2 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.612904140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.612904140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.612904140000000Atomic 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 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 2 6 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 2 7 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 2 8 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 11.225808280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.225808280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.225808280000001Atomic 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 Te 0.12500000000000 0.37500000000000 0.37500000000000 127.600 > 2 34 Te 0.62500000000000 0.37500000000000 0.37500000000000 127.600 > 2 35 Te 0.12500000000000 0.87500000000000 0.37500000000000 127.600 > 2 36 Te 0.62500000000000 0.87500000000000 0.37500000000000 127.600 > 2 37 Te 0.12500000000000 0.37500000000000 0.87500000000000 127.600 > 2 38 Te 0.62500000000000 0.37500000000000 0.87500000000000 127.600 > 2 39 Te 0.12500000000000 0.87500000000000 0.87500000000000 127.600 > 2 40 Te 0.62500000000000 0.87500000000000 0.87500000000000 127.600 > 2 41 Te 0.12500000000000 0.12500000000000 0.12500000000000 127.600 > 2 42 Te 0.62500000000000 0.12500000000000 0.12500000000000 127.600 > 2 43 Te 0.12500000000000 0.62500000000000 0.12500000000000 127.600 > 2 44 Te 0.62500000000000 0.62500000000000 0.12500000000000 127.600 > 2 45 Te 0.12500000000000 0.12500000000000 0.62500000000000 127.600 > 2 46 Te 0.62500000000000 0.12500000000000 0.62500000000000 127.600 > 2 47 Te 0.12500000000000 0.62500000000000 0.62500000000000 127.600 > 2 48 Te 0.62500000000000 0.62500000000000 0.62500000000000 127.600 > 2 49 Te 0.37500000000000 0.37500000000000 0.12500000000000 127.600 > 2 50 Te 0.87500000000000 0.37500000000000 0.12500000000000 127.600 > 2 51 Te 0.37500000000000 0.87500000000000 0.12500000000000 127.600 > 2 52 Te 0.87500000000000 0.87500000000000 0.12500000000000 127.600 > 2 53 Te 0.37500000000000 0.37500000000000 0.62500000000000 127.600 > 2 54 Te 0.87500000000000 0.37500000000000 0.62500000000000 127.600 > 2 55 Te 0.37500000000000 0.87500000000000 0.62500000000000 127.600 > 2 56 Te 0.87500000000000 0.87500000000000 0.62500000000000 127.600 > 2 57 Te 0.37500000000000 0.12500000000000 0.37500000000000 127.600 > 2 58 Te 0.87500000000000 0.12500000000000 0.37500000000000 127.600 > 2 59 Te 0.37500000000000 0.62500000000000 0.37500000000000 127.600 > 2 60 Te 0.87500000000000 0.62500000000000 0.37500000000000 127.600 > 2 61 Te 0.37500000000000 0.12500000000000 0.87500000000000 127.600 > 2 62 Te 0.87500000000000 0.12500000000000 0.87500000000000 127.600 > 2 63 Te 0.37500000000000 0.62500000000000 0.87500000000000 127.600 > 2 64 Te 0.87500000000000 0.62500000000000 0.87500000000000 127.600 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.5246379 0.0000000 0.0000000 0.0000000 7.5246379 0.0000000 0.0000000 0.0000000 7.5246379-------------------------- Born effective charges -------------------------- 1 Be 1.2881273 0.0000000 0.0000000 0.0000000 1.2881273 0.0000000 0.0000000 0.0000000 1.2881273 2 Te -1.2881273 0.0000000 0.0000000 0.0000000 -1.2881273 0.0000000 0.0000000 0.0000000 -1.2881273----------------------------------------------------------------------------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: 0.011Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013--------------------------------- 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 18:30:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:30:21]-------------------------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 2.806452070000000 2.806452070000000 b 2.806452070000000 0.000000000000000 2.806452070000000 c 2.806452070000000 2.806452070000000 0.000000000000000Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 11.225808280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.225808280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.225808280000001Atomic 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 Te 0.12500000000000 0.37500000000000 0.37500000000000 127.600 > 33 34 Te 0.62500000000000 0.37500000000000 0.37500000000000 127.600 > 33 35 Te 0.12500000000000 0.87500000000000 0.37500000000000 127.600 > 33 36 Te 0.62500000000000 0.87500000000000 0.37500000000000 127.600 > 33 37 Te 0.12500000000000 0.37500000000000 0.87500000000000 127.600 > 33 38 Te 0.62500000000000 0.37500000000000 0.87500000000000 127.600 > 33 39 Te 0.12500000000000 0.87500000000000 0.87500000000000 127.600 > 33 40 Te 0.62500000000000 0.87500000000000 0.87500000000000 127.600 > 33 41 Te 0.12500000000000 0.12500000000000 0.12500000000000 127.600 > 33 42 Te 0.62500000000000 0.12500000000000 0.12500000000000 127.600 > 33 43 Te 0.12500000000000 0.62500000000000 0.12500000000000 127.600 > 33 44 Te 0.62500000000000 0.62500000000000 0.12500000000000 127.600 > 33 45 Te 0.12500000000000 0.12500000000000 0.62500000000000 127.600 > 33 46 Te 0.62500000000000 0.12500000000000 0.62500000000000 127.600 > 33 47 Te 0.12500000000000 0.62500000000000 0.62500000000000 127.600 > 33 48 Te 0.62500000000000 0.62500000000000 0.62500000000000 127.600 > 33 49 Te 0.37500000000000 0.37500000000000 0.12500000000000 127.600 > 33 50 Te 0.87500000000000 0.37500000000000 0.12500000000000 127.600 > 33 51 Te 0.37500000000000 0.87500000000000 0.12500000000000 127.600 > 33 52 Te 0.87500000000000 0.87500000000000 0.12500000000000 127.600 > 33 53 Te 0.37500000000000 0.37500000000000 0.62500000000000 127.600 > 33 54 Te 0.87500000000000 0.37500000000000 0.62500000000000 127.600 > 33 55 Te 0.37500000000000 0.87500000000000 0.62500000000000 127.600 > 33 56 Te 0.87500000000000 0.87500000000000 0.62500000000000 127.600 > 33 57 Te 0.37500000000000 0.12500000000000 0.37500000000000 127.600 > 33 58 Te 0.87500000000000 0.12500000000000 0.37500000000000 127.600 > 33 59 Te 0.37500000000000 0.62500000000000 0.37500000000000 127.600 > 33 60 Te 0.87500000000000 0.62500000000000 0.37500000000000 127.600 > 33 61 Te 0.37500000000000 0.12500000000000 0.87500000000000 127.600 > 33 62 Te 0.87500000000000 0.12500000000000 0.87500000000000 127.600 > 33 63 Te 0.37500000000000 0.62500000000000 0.87500000000000 127.600 > 33 64 Te 0.87500000000000 0.62500000000000 0.87500000000000 127.600 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.5246379 0.0000000 0.0000000 0.0000000 7.5246379 0.0000000 0.0000000 0.0000000 7.5246379-------------------------- Born effective charges -------------------------- 1 Be 1.2881273 0.0000000 0.0000000 0.0000000 1.2881273 0.0000000 0.0000000 0.0000000 1.2881273 2 Te -1.2881273 0.0000000 0.0000000 0.0000000 -1.2881273 0.0000000 0.0000000 0.0000000 -1.2881273----------------------------------------------------------------------------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: -0.00000008 (xyz) -0.00000008 (xyz) -0.00000008 (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 18:30:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:30:23]-------------------------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 2.806452070000000 2.806452070000000 b 2.806452070000000 0.000000000000000 2.806452070000000 c 2.806452070000000 2.806452070000000 0.000000000000000Atomic positions (fractional): 1 Be 0.00000000000000 0.00000000000000 0.00000000000000 9.012 2 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 11.225808280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.225808280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.225808280000001Atomic 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 Te 0.12500000000000 0.37500000000000 0.37500000000000 127.600 > 33 34 Te 0.62500000000000 0.37500000000000 0.37500000000000 127.600 > 33 35 Te 0.12500000000000 0.87500000000000 0.37500000000000 127.600 > 33 36 Te 0.62500000000000 0.87500000000000 0.37500000000000 127.600 > 33 37 Te 0.12500000000000 0.37500000000000 0.87500000000000 127.600 > 33 38 Te 0.62500000000000 0.37500000000000 0.87500000000000 127.600 > 33 39 Te 0.12500000000000 0.87500000000000 0.87500000000000 127.600 > 33 40 Te 0.62500000000000 0.87500000000000 0.87500000000000 127.600 > 33 41 Te 0.12500000000000 0.12500000000000 0.12500000000000 127.600 > 33 42 Te 0.62500000000000 0.12500000000000 0.12500000000000 127.600 > 33 43 Te 0.12500000000000 0.62500000000000 0.12500000000000 127.600 > 33 44 Te 0.62500000000000 0.62500000000000 0.12500000000000 127.600 > 33 45 Te 0.12500000000000 0.12500000000000 0.62500000000000 127.600 > 33 46 Te 0.62500000000000 0.12500000000000 0.62500000000000 127.600 > 33 47 Te 0.12500000000000 0.62500000000000 0.62500000000000 127.600 > 33 48 Te 0.62500000000000 0.62500000000000 0.62500000000000 127.600 > 33 49 Te 0.37500000000000 0.37500000000000 0.12500000000000 127.600 > 33 50 Te 0.87500000000000 0.37500000000000 0.12500000000000 127.600 > 33 51 Te 0.37500000000000 0.87500000000000 0.12500000000000 127.600 > 33 52 Te 0.87500000000000 0.87500000000000 0.12500000000000 127.600 > 33 53 Te 0.37500000000000 0.37500000000000 0.62500000000000 127.600 > 33 54 Te 0.87500000000000 0.37500000000000 0.62500000000000 127.600 > 33 55 Te 0.37500000000000 0.87500000000000 0.62500000000000 127.600 > 33 56 Te 0.87500000000000 0.87500000000000 0.62500000000000 127.600 > 33 57 Te 0.37500000000000 0.12500000000000 0.37500000000000 127.600 > 33 58 Te 0.87500000000000 0.12500000000000 0.37500000000000 127.600 > 33 59 Te 0.37500000000000 0.62500000000000 0.37500000000000 127.600 > 33 60 Te 0.87500000000000 0.62500000000000 0.37500000000000 127.600 > 33 61 Te 0.37500000000000 0.12500000000000 0.87500000000000 127.600 > 33 62 Te 0.87500000000000 0.12500000000000 0.87500000000000 127.600 > 33 63 Te 0.37500000000000 0.62500000000000 0.87500000000000 127.600 > 33 64 Te 0.87500000000000 0.62500000000000 0.87500000000000 127.600 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.5246379 0.0000000 0.0000000 0.0000000 7.5246379 0.0000000 0.0000000 0.0000000 7.5246379-------------------------- Born effective charges -------------------------- 1 Be 1.2881273 0.0000000 0.0000000 0.0000000 1.2881273 0.0000000 0.0000000 0.0000000 1.2881273 2 Te -1.2881273 0.0000000 0.0000000 0.0000000 -1.2881273 0.0000000 0.0000000 0.0000000 -1.2881273----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000008 (xyz) -0.00000008 (xyz) -0.00000008 (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 ... [ 15 15 15 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.17, Number of G-points: 307, Lambda: 0.34Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/120) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 14.177 ( -0.000 0.000 0.000) 0.000 14.177 ( 0.000 0.000 0.000) 0.000 14.177 ( 0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/120) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( -14.471 14.471 14.471) 25.064 0.531 ( -14.471 14.471 14.471) 25.064 0.996 ( -27.569 27.569 27.569) 47.751 14.154 ( 1.245 -1.245 -1.245) 2.157 14.154 ( 1.245 -1.245 -1.245) 2.157 15.040 ( 1.727 -1.727 -1.727) 2.992======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( -12.586 12.586 12.586) 21.800 1.017 ( -12.586 12.586 12.586) 21.800 1.950 ( -25.772 25.772 25.772) 44.638 14.092 ( 2.136 -2.136 -2.136) 3.699 14.092 ( 2.136 -2.136 -2.136) 3.699 14.965 ( 2.150 -2.150 -2.150) 3.724======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( -9.782 9.782 9.782) 16.942 1.417 ( -9.782 9.782 9.782) 16.942 2.817 ( -22.687 22.687 22.687) 39.296 14.010 ( 2.364 -2.364 -2.364) 4.095 14.010 ( 2.364 -2.364 -2.364) 4.095 14.909 ( 0.706 -0.706 -0.706) 1.223======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( -6.599 6.599 6.599) 11.430 1.709 ( -6.599 6.599 6.599) 11.430 3.553 ( -18.396 18.396 18.396) 31.862 13.932 ( 1.867 -1.867 -1.867) 3.233 13.932 ( 1.867 -1.867 -1.867) 3.233 14.929 ( -1.926 1.926 1.926) 3.337======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.891 ( -3.718 3.718 3.718) 6.439 1.891 ( -3.718 3.718 3.718) 6.439 4.119 ( -13.287 13.287 13.287) 23.013 13.881 ( 0.983 -0.983 -0.983) 1.703 13.881 ( 0.983 -0.983 -0.983) 1.703 15.040 ( -4.043 4.043 4.043) 7.003======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.984 ( -1.651 1.651 1.651) 2.859 1.984 ( -1.651 1.651 1.651) 2.859 4.496 ( -7.910 7.910 7.910) 13.701 13.860 ( 0.266 -0.266 -0.266) 0.461 13.860 ( 0.266 -0.266 -0.266) 0.461 15.192 ( -4.044 4.044 4.044) 7.004======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( -0.431 0.431 0.431) 0.747 2.019 ( -0.431 0.431 0.431) 0.747 4.683 ( -2.611 2.611 2.611) 4.523 13.857 ( 0.009 -0.009 -0.009) 0.016 13.857 ( 0.009 -0.009 -0.009) 0.016 15.300 ( -1.685 1.685 1.685) 2.919======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.696 ( 0.000 -0.000 28.650) 28.650 0.696 ( 0.000 -0.000 28.650) 28.650 1.039 ( 0.000 -0.000 42.926) 42.926 14.100 ( -0.000 0.000 -6.223) 6.223 14.100 ( -0.000 0.000 -6.223) 6.223 15.115 ( 0.000 -0.000 3.593) 3.593======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( -2.853 2.853 26.748) 27.051 1.086 ( -4.559 4.559 24.920) 25.741 1.771 ( -17.368 17.368 34.829) 42.619 14.013 ( -0.106 0.106 -8.404) 8.405 14.057 ( -2.718 2.718 -7.934) 8.816 15.085 ( 5.798 -5.798 5.017) 9.612======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( -3.523 3.523 23.251) 23.779 1.466 ( -4.478 4.478 19.970) 20.950 2.591 ( -19.942 19.942 27.043) 39.073 13.915 ( -0.604 0.604 -9.175) 9.215 14.027 ( -1.869 1.869 -6.412) 6.935 14.996 ( 6.018 -6.018 4.682) 9.713======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.756 ( -1.518 1.518 20.041) 20.155 1.761 ( -2.672 2.672 15.168) 15.632 3.334 ( -18.566 18.566 20.192) 33.122 13.832 ( -1.431 1.431 -8.552) 8.788 13.993 ( -0.013 0.013 -3.064) 3.064 14.936 ( 2.428 -2.428 3.169) 4.673======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.953 ( -0.461 0.461 11.078) 11.097 1.980 ( 1.319 -1.319 17.397) 17.496 3.938 ( -15.076 15.076 13.751) 25.370 13.783 ( -2.346 2.346 -7.110) 7.846 13.954 ( 1.641 -1.641 -0.270) 2.336 14.967 ( -2.691 2.691 1.250) 4.006======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.053 ( 1.369 -1.369 8.154) 8.381 2.112 ( 3.860 -3.860 15.570) 16.500 4.370 ( -10.440 10.440 7.739) 16.670 13.772 ( -2.972 2.972 -5.654) 7.045 13.912 ( 1.897 -1.897 0.572) 2.743 15.076 ( -5.832 5.832 -1.088) 8.320======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.091 ( 2.529 -2.529 6.329) 7.270 2.177 ( 5.616 -5.616 14.623) 16.641 4.616 ( -5.384 5.384 2.180) 7.921 13.784 ( -3.077 3.077 -4.611) 6.341 13.879 ( 1.220 -1.220 0.084) 1.727 15.187 ( -5.639 5.639 -4.440) 9.127======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.089 ( 3.245 -3.245 4.943) 6.745 2.200 ( 6.773 -6.773 14.262) 17.180 4.678 ( -0.238 0.238 -3.082) 3.100 13.805 ( -2.804 2.804 -3.730) 5.444 13.856 ( 0.547 -0.547 -0.597) 0.978 15.218 ( -3.160 3.160 -8.174) 9.316======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.052 ( 4.049 -4.049 3.162) 6.541 2.193 ( 8.007 -8.007 13.954) 17.971 4.554 ( 5.003 -5.003 -8.230) 10.854 13.831 ( -2.539 2.539 -2.410) 4.324 13.840 ( 0.061 -0.061 -0.679) 0.684 15.146 ( -0.458 0.458 -10.616) 10.635======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.964 ( 5.453 -5.453 0.538) 7.730 2.143 ( 10.025 -10.025 13.210) 19.378 4.244 ( 10.403 -10.403 -13.167) 19.744 13.840 ( -0.476 0.476 -0.109) 0.682 13.873 ( -2.515 2.515 -0.422) 3.582 15.012 ( 0.607 -0.607 -10.345) 10.381======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.797 ( 7.647 -7.647 -2.621) 11.128 2.020 ( 13.077 -13.077 11.825) 21.951 3.750 ( 15.836 -15.836 -17.223) 28.252 13.861 ( -1.262 1.262 0.143) 1.791 13.942 ( -2.580 2.580 1.663) 4.009 14.901 ( -0.444 0.444 -7.030) 7.058======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.535 ( 10.433 -10.433 -5.244) 15.659 1.795 ( 16.726 -16.726 9.855) 25.625 3.093 ( 21.021 -21.021 -19.031) 35.298 13.902 ( -2.482 2.482 -0.790) 3.598 14.029 ( -2.378 2.378 2.794) 4.373 14.879 ( -2.227 2.227 -2.051) 3.759======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.184 ( 13.393 -13.393 -5.565) 19.741 1.459 ( 19.907 -19.907 6.955) 28.999 2.321 ( 25.875 -25.875 -15.938) 39.913 13.961 ( -3.860 3.860 -1.693) 5.715 14.111 ( -1.767 1.767 2.222) 3.343 14.943 ( -2.968 2.968 1.311) 4.398======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.793 ( 15.761 -15.761 0.000) 22.290 1.014 ( 21.220 -21.220 0.000) 30.009 1.537 ( 30.264 -30.264 0.000) 42.800 14.048 ( -4.347 4.347 0.000) 6.147 14.158 ( -0.958 0.958 0.000) 1.354 15.021 ( -2.270 2.270 0.000) 3.210======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 0.000 -0.000 25.703) 25.703 1.346 ( 0.000 -0.000 25.703) 25.703 2.021 ( 0.000 -0.000 39.429) 39.429 13.897 ( -0.000 0.000 -10.417) 10.417 13.897 ( -0.000 0.000 -10.417) 10.417 15.241 ( 0.000 -0.000 6.948) 6.948======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.655 ( -1.385 1.385 22.427) 22.513 1.674 ( -2.341 2.341 24.406) 24.630 2.587 ( -9.449 9.449 33.180) 35.770 13.776 ( -0.703 0.703 -11.033) 11.078 13.823 ( -4.266 4.266 -11.070) 12.607 15.249 ( 6.527 -6.527 8.429) 12.501======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( -0.704 0.704 18.073) 18.101 2.010 ( -1.346 1.346 23.651) 23.727 3.204 ( -13.119 13.119 24.199) 30.492 13.677 ( -1.809 1.809 -10.394) 10.705 13.826 ( -6.136 6.136 -9.747) 13.050 15.158 ( 8.968 -8.968 8.413) 15.219======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( 0.878 -0.878 14.092) 14.146 2.283 ( 1.834 -1.834 22.923) 23.069 3.761 ( -13.448 13.448 15.633) 24.618 13.618 ( -3.041 3.041 -9.103) 10.067 13.868 ( -5.496 5.496 -7.154) 10.564 15.050 ( 6.818 -6.818 6.002) 11.357======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.221 ( 2.520 -2.520 11.226) 11.778 2.466 ( 5.214 -5.214 22.222) 23.413 4.200 ( -11.284 11.284 8.277) 17.977 13.603 ( -4.054 4.054 -7.889) 9.752 13.898 ( -2.702 2.702 -4.662) 6.028 14.995 ( 1.379 -1.379 1.285) 2.335======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.267 ( 3.817 -3.817 9.477) 10.907 2.570 ( 7.800 -7.800 21.779) 24.413 4.485 ( -7.495 7.495 2.054) 10.797 13.618 ( -4.609 4.609 -7.099) 9.638 13.886 ( -0.380 0.380 -3.241) 3.285 15.002 ( -3.058 3.058 -4.534) 6.266======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.269 ( 4.794 -4.794 8.184) 10.627 2.621 ( 9.438 -9.438 21.594) 25.386 4.601 ( -2.874 2.874 -3.442) 5.326 13.649 ( -4.772 4.772 -6.422) 9.316 13.852 ( 0.059 -0.059 -2.576) 2.577 15.006 ( -4.013 4.013 -9.795) 11.321======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.232 ( 5.751 -5.751 6.511) 10.419 2.638 ( 10.602 -10.602 21.317) 26.062 4.539 ( 2.119 -2.119 -8.515) 9.027 13.694 ( -4.831 4.831 -5.205) 8.589 13.830 ( -0.353 0.353 -1.407) 1.493 14.951 ( -2.860 2.860 -13.138) 13.746======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.145 ( 7.021 -7.021 4.062) 10.728 2.619 ( 12.043 -12.043 20.351) 26.537 4.299 ( 7.293 -7.293 -12.933) 16.542 13.759 ( -4.957 4.957 -3.170) 7.693 13.838 ( -0.576 0.576 0.732) 1.094 14.843 ( -1.934 1.934 -13.555) 13.829======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 8.754 -8.754 1.249) 12.443 2.537 ( 14.264 -14.264 17.818) 26.915 3.893 ( 12.496 -12.496 -15.391) 23.435 13.854 ( -4.954 4.954 -0.899) 7.063 13.867 ( -0.062 0.062 2.235) 2.237 14.750 ( -2.821 2.821 -10.321) 11.065======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.759 ( 10.803 -10.803 -0.708) 15.295 2.347 ( 17.041 -17.041 11.839) 26.850 3.361 ( 17.571 -17.571 -12.630) 27.875 13.883 ( 0.320 -0.320 1.115) 1.204 13.966 ( -4.434 4.434 0.450) 6.287 14.753 ( -4.657 4.657 -4.123) 7.770======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( 12.702 -12.702 0.000) 17.963 1.988 ( 19.312 -19.312 0.000) 27.312 2.800 ( 22.406 -22.406 0.000) 31.687 13.894 ( -1.199 1.199 0.000) 1.696 14.063 ( -3.261 3.261 0.000) 4.612 14.851 ( -4.815 4.815 0.000) 6.809======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.903 ( 0.000 -0.000 20.947) 20.947 1.903 ( 0.000 -0.000 20.947) 20.947 2.896 ( 0.000 -0.000 33.956) 33.956 13.632 ( -0.000 0.000 -11.373) 11.373 13.632 ( -0.000 0.000 -11.373) 11.373 15.440 ( 0.000 -0.000 9.611) 9.611======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.134 ( 0.117 -0.117 17.574) 17.575 2.192 ( -4.100 4.100 18.936) 19.804 3.323 ( -3.857 3.857 28.378) 28.897 13.514 ( -1.169 1.169 -10.494) 10.624 13.559 ( -4.755 4.755 -10.655) 12.600 15.474 ( 6.867 -6.867 10.289) 14.148======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.307 ( 1.081 -1.081 14.021) 14.104 2.518 ( -3.912 3.912 18.620) 19.425 3.731 ( -6.062 6.062 20.026) 21.783 13.441 ( -2.472 2.472 -9.105) 9.753 13.590 ( -7.647 7.647 -9.667) 14.505 15.375 ( 10.941 -10.941 9.485) 18.148======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.417 ( 2.293 -2.293 11.327) 11.782 2.797 ( -0.155 0.155 19.662) 19.664 4.078 ( -7.358 7.358 11.159) 15.258 13.413 ( -3.621 3.621 -7.937) 9.446 13.670 ( -7.988 7.988 -9.122) 14.520 15.204 ( 10.971 -10.971 6.666) 16.887======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.472 ( 3.449 -3.449 9.663) 10.824 2.989 ( 4.295 -4.295 21.026) 21.886 4.335 ( -6.856 6.856 3.287) 10.238 13.420 ( -4.453 4.453 -7.282) 9.627 13.734 ( -6.095 6.095 -8.786) 12.309 15.033 ( 7.481 -7.481 1.891) 10.747======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.485 ( 4.555 -4.555 8.432) 10.611 3.100 ( 7.704 -7.704 21.993) 24.544 4.470 ( -4.306 4.306 -3.242) 6.898 13.449 ( -5.029 5.029 -6.774) 9.822 13.752 ( -3.928 3.928 -7.623) 9.432 14.896 ( 3.246 -3.246 -3.806) 5.963======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.454 ( 5.750 -5.750 6.824) 10.615 3.151 ( 9.912 -9.912 22.089) 26.162 4.456 ( -0.368 0.368 -8.616) 8.632 13.500 ( -5.559 5.559 -5.706) 9.714 13.757 ( -3.195 3.195 -5.032) 6.763 14.778 ( 0.780 -0.780 -8.276) 8.350======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.369 ( 7.122 -7.122 4.464) 11.017 3.151 ( 11.565 -11.565 20.339) 26.100 4.285 ( 4.178 -4.178 -12.206) 13.561 13.581 ( -6.113 6.113 -3.737) 9.419 13.797 ( -3.286 3.286 -1.231) 4.807 14.662 ( -0.210 0.210 -9.780) 9.785======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.219 ( 8.611 -8.611 1.787) 12.309 3.066 ( 13.367 -13.367 14.097) 23.582 3.986 ( 8.810 -8.810 -10.915) 16.564 13.701 ( -6.393 6.393 -1.426) 9.153 13.872 ( -2.264 2.264 1.501) 3.536 14.577 ( -1.745 1.745 -7.075) 7.493======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.007 ( 9.978 -9.978 0.000) 14.110 2.815 ( 15.400 -15.400 0.000) 21.779 3.648 ( 13.338 -13.338 0.000) 18.862 13.842 ( -5.901 5.901 0.000) 8.345 13.907 ( 0.260 -0.260 0.000) 0.368 14.607 ( -4.441 4.441 0.000) 6.281======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.331 ( 0.000 -0.000 14.975) 14.975 2.331 ( 0.000 -0.000 14.975) 14.975 3.623 ( 0.000 -0.000 27.063) 27.063 13.381 ( -0.000 0.000 -9.290) 9.290 13.381 ( -0.000 0.000 -9.290) 9.290 15.687 ( 0.000 -0.000 10.902) 10.902======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.483 ( 0.611 -0.611 11.843) 11.874 2.566 ( -5.821 5.821 12.546) 15.005 3.923 ( -0.303 0.303 22.037) 22.041 13.296 ( -1.244 1.244 -7.640) 7.840 13.335 ( -4.399 4.399 -8.002) 10.136 15.725 ( 7.457 -7.457 10.502) 14.883======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.585 ( 1.350 -1.350 9.335) 9.528 2.880 ( -7.805 7.805 11.830) 16.180 4.152 ( -0.229 0.229 15.376) 15.379 13.256 ( -2.302 2.302 -6.334) 7.122 13.380 ( -6.873 6.873 -7.843) 12.489 15.595 ( 12.703 -12.703 8.731) 19.974======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.644 ( 2.132 -2.132 7.752) 8.318 3.191 ( -5.376 5.376 13.145) 15.186 4.300 ( -0.680 0.680 7.767) 7.827 13.250 ( -3.128 3.128 -5.646) 7.173 13.454 ( -7.283 7.283 -8.634) 13.440 15.354 ( 14.214 -14.214 5.672) 20.887======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.668 ( 3.110 -3.110 6.564) 7.901 3.433 ( -0.409 0.409 15.810) 15.820 4.367 ( -1.068 1.068 -0.309) 1.542 13.269 ( -3.873 3.873 -5.179) 7.538 13.514 ( -6.544 6.544 -8.859) 12.811 15.079 ( 12.207 -12.207 1.865) 17.364======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.648 ( 4.424 -4.424 4.982) 7.998 3.582 ( 4.829 -4.829 17.866) 19.127 4.338 ( -0.411 0.411 -7.564) 7.586 13.314 ( -4.756 4.756 -4.193) 7.925 13.566 ( -6.028 6.028 -6.894) 10.964 14.833 ( 8.522 -8.522 -1.542) 12.150======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.571 ( 6.005 -6.005 2.647) 8.895 3.617 ( 9.191 -9.191 14.946) 19.807 4.215 ( 1.442 -1.442 -9.979) 10.185 13.400 ( -5.786 5.786 -2.293) 8.498 13.651 ( -6.191 6.191 -2.914) 9.228 14.644 ( 5.057 -5.057 -2.821) 7.688======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.425 ( 7.547 -7.547 0.000) 10.673 3.462 ( 11.926 -11.926 0.000) 16.866 4.075 ( 4.709 -4.709 0.000) 6.660 13.534 ( -6.552 6.552 0.000) 9.266 13.781 ( -5.544 5.544 0.000) 7.840 14.538 ( 1.955 -1.955 0.000) 2.764======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.614 ( 0.000 -0.000 8.974) 8.974 2.614 ( 0.000 -0.000 8.974) 8.974 4.176 ( 0.000 -0.000 19.424) 19.424 13.202 ( -0.000 0.000 -5.716) 5.716 13.202 ( -0.000 0.000 -5.716) 5.716 15.942 ( 0.000 -0.000 10.186) 10.186======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.700 ( 0.432 -0.432 6.584) 6.612 2.793 ( -7.017 7.017 6.789) 12.024 4.364 ( 1.558 -1.558 14.962) 15.123 13.156 ( -0.928 0.928 -4.210) 4.410 13.184 ( -3.249 3.249 -4.699) 6.572 15.957 ( 8.127 -8.127 8.687) 14.406======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( 0.765 -0.765 5.052) 5.166 3.087 ( -10.794 10.794 5.824) 16.338 4.455 ( 3.214 -3.214 9.933) 10.923 13.141 ( -1.575 1.575 -3.400) 4.065 13.225 ( -4.785 4.785 -5.061) 8.450 15.775 ( 14.123 -14.123 6.213) 20.917======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.783 ( 1.376 -1.376 3.896) 4.355 3.417 ( -10.546 10.546 6.010) 16.080 4.447 ( 4.626 -4.626 4.463) 7.919 13.149 ( -2.229 2.229 -2.874) 4.265 13.283 ( -5.252 5.252 -5.351) 9.154 15.462 ( 16.288 -16.288 3.285) 23.268======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.775 ( 2.568 -2.568 2.331) 4.315 3.708 ( -7.183 7.183 6.452) 12.034 4.342 ( 5.793 -5.793 -1.123) 8.269 13.183 ( -3.205 3.205 -1.881) 4.907 13.355 ( -5.692 5.692 -3.740) 8.876 15.112 ( 14.564 -14.564 0.777) 20.612======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.709 ( 4.266 -4.266 0.000) 6.033 3.857 ( 0.669 -0.669 0.000) 0.946 4.188 ( 3.932 -3.932 0.000) 5.561 13.263 ( -4.546 4.546 0.000) 6.428 13.476 ( -6.436 6.436 0.000) 9.102 14.816 ( 10.323 -10.323 0.000) 14.599======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.768 ( 0.000 -0.000 4.231) 4.231 2.768 ( 0.000 -0.000 4.231) 4.231 4.545 ( 0.000 -0.000 11.596) 11.596 13.106 ( -0.000 0.000 -2.540) 2.540 13.106 ( -0.000 0.000 -2.540) 2.540 16.153 ( 0.000 -0.000 7.270) 7.270======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.807 ( 0.019 -0.019 2.704) 2.704 2.902 ( -7.666 7.666 2.695) 11.171 4.632 ( 2.275 -2.275 7.549) 8.206 13.089 ( -0.497 0.497 -1.619) 1.765 13.106 ( -1.951 1.951 -1.980) 3.396 16.122 ( 8.627 -8.627 4.938) 13.162======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.831 ( 0.166 -0.166 1.556) 1.574 3.172 ( -12.215 12.215 1.643) 17.352 4.616 ( 4.538 -4.538 3.466) 7.293 13.090 ( -0.947 0.947 -1.022) 1.685 13.144 ( -3.052 3.052 -1.748) 4.657 15.878 ( 14.913 -14.913 2.259) 21.210======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.829 ( 0.988 -0.988 0.000) 1.397 3.486 ( -12.547 12.547 0.000) 17.743 4.502 ( 6.520 -6.520 0.000) 9.221 13.114 ( -1.797 1.797 0.000) 2.541 13.217 ( -4.220 4.220 0.000) 5.969 15.502 ( 17.003 -17.003 0.000) 24.046======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.829 ( 0.000 -0.000 1.156) 1.156 2.829 ( 0.000 -0.000 1.156) 1.156 4.728 ( 0.000 -0.000 3.845) 3.845 13.071 ( -0.000 0.000 -0.631) 0.631 13.071 ( -0.000 0.000 -0.631) 0.631 16.274 ( 0.000 -0.000 2.639) 2.639======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.838 ( -0.183 0.183 0.000) 0.259 2.933 ( -7.865 7.865 0.000) 11.123 4.721 ( 2.431 -2.431 0.000) 3.438 13.071 ( -0.302 0.302 0.000) 0.428 13.084 ( -1.383 1.383 0.000) 1.956 16.182 ( 8.808 -8.808 0.000) 12.457======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( 0.000 0.726 24.289) 24.300 1.555 ( 0.000 15.621 22.887) 27.710 2.292 ( 0.000 19.003 32.057) 37.266 13.901 ( -0.000 0.200 -7.779) 7.781 13.996 ( -0.000 6.274 -10.997) 12.661 15.082 ( -0.000 -11.351 6.240) 12.953======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( -3.123 1.187 20.767) 21.034 1.949 ( 8.236 15.527 20.422) 26.944 2.934 ( -12.272 17.604 25.029) 32.969 13.827 ( 0.858 2.982 -7.947) 8.532 13.950 ( -2.485 4.904 -9.666) 11.120 14.992 ( 1.601 -13.064 6.072) 14.494======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( -1.915 0.295 17.121) 17.230 2.216 ( 12.935 12.212 18.275) 25.503 3.557 ( -15.811 15.286 17.619) 28.180 13.758 ( 0.434 4.447 -9.378) 10.388 13.941 ( -2.399 1.995 -4.437) 5.424 14.909 ( -1.828 -10.216 4.084) 11.152======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( 1.140 -0.462 13.736) 13.791 2.375 ( 15.244 8.027 16.762) 24.037 4.069 ( -14.348 11.777 10.868) 21.510 13.708 ( -2.139 4.083 -9.058) 10.163 13.931 ( -0.096 -1.325 -0.652) 1.480 14.906 ( -7.504 -4.331 0.634) 8.688======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.175 ( 4.364 -0.596 10.980) 11.830 2.454 ( 16.220 4.240 16.189) 23.306 4.425 ( -10.527 7.350 4.833) 13.718 13.690 ( -4.592 2.967 -8.035) 9.719 13.900 ( 0.816 -2.715 0.655) 2.910 14.980 ( -10.850 -0.244 -3.359) 11.361======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.219 ( 6.912 -0.250 8.888) 11.262 2.484 ( 16.413 1.277 16.247) 23.129 4.606 ( -5.766 2.486 -0.642) 6.312 13.690 ( -6.173 1.152 -7.138) 9.507 13.873 ( 0.644 -1.307 0.656) 1.598 15.049 ( -10.436 0.388 -7.402) 12.800======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.868 ( 0.000 -2.015 21.978) 22.070 2.063 ( 0.000 12.411 19.395) 23.027 3.024 ( 0.000 9.914 29.066) 30.710 13.678 ( -0.000 3.629 -11.441) 12.003 13.719 ( -0.000 6.682 -10.505) 12.450 15.273 ( -0.000 -13.207 9.362) 16.189======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.102 ( -0.559 -1.603 19.242) 19.317 2.402 ( 4.777 12.286 17.322) 21.767 3.490 ( -7.477 9.601 21.526) 24.727 13.580 ( -0.255 3.861 -11.611) 12.239 13.737 ( -4.062 9.275 -8.235) 13.051 15.178 ( 3.135 -16.815 8.893) 19.278======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.283 ( 2.466 -1.085 15.704) 15.933 2.649 ( 8.546 7.544 17.828) 21.161 3.922 ( -10.960 9.280 13.095) 19.435 13.512 ( -3.222 3.279 -10.328) 11.305 13.811 ( -3.580 9.319 -6.630) 11.984 15.038 ( 1.781 -15.909 6.208) 17.170======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( 5.955 -0.473 12.669) 14.007 2.806 ( 11.112 1.995 19.057) 22.150 4.264 ( -10.551 7.599 5.612) 14.162 13.487 ( -5.849 2.633 -9.027) 11.073 13.865 ( -1.030 6.432 -5.086) 8.264 14.927 ( -2.870 -10.767 1.140) 11.201======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.438 ( 8.638 -0.161 10.554) 13.639 2.893 ( 12.734 -2.304 19.995) 23.817 4.474 ( -7.545 4.340 -0.640) 8.728 13.492 ( -7.573 1.815 -8.224) 11.326 13.871 ( 1.273 3.817 -3.321) 5.217 14.872 ( -6.748 -4.998 -5.028) 9.787======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.436 ( 10.621 -0.204 8.710) 13.737 2.930 ( 13.503 -5.361 20.368) 25.018 4.526 ( -3.149 0.139 -6.001) 6.779 13.510 ( -8.828 0.487 -7.592) 11.654 13.866 ( 2.135 3.968 -1.308) 4.692 14.830 ( -7.082 -1.367 -9.894) 12.245======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.385 ( 12.425 -0.538 6.385) 13.980 2.929 ( 13.725 -8.033 19.831) 25.420 4.410 ( 2.015 -4.240 -10.457) 11.462 13.536 ( -10.323 -1.190 -6.232) 12.117 13.890 ( 2.182 4.646 0.837) 5.201 14.771 ( -4.517 1.840 -11.705) 12.681======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.275 ( 14.433 -1.144 3.471) 14.889 2.876 ( 13.980 -11.098 17.510) 25.004 4.136 ( 7.855 -8.111 -12.913) 17.153 13.586 ( -12.198 -2.700 -3.596) 13.000 13.928 ( 1.182 1.772 1.451) 2.578 14.726 ( -0.329 7.830 -9.234) 12.111======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.096 ( 16.654 -1.931 0.795) 16.784 2.730 ( 14.834 -14.564 11.406) 23.712 3.744 ( 14.366 -11.071 -10.450) 20.932 13.677 ( -13.519 -3.913 -0.550) 14.084 13.921 ( -1.255 -3.772 -0.428) 3.999 14.766 ( 3.860 15.110 -3.456) 15.974======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.861 ( 18.846 -2.383 -0.000) 18.996 2.425 ( 16.926 -16.796 -0.000) 23.845 3.318 ( 20.688 -13.894 -0.000) 24.920 13.782 ( -11.348 -4.577 0.000) 12.236 13.889 ( -5.868 -5.752 0.000) 8.216 14.887 ( 5.967 17.018 -0.000) 18.034======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.331 ( 0.000 -0.203 16.702) 16.703 2.461 ( 0.000 10.314 13.987) 17.379 3.657 ( 0.000 2.957 23.943) 24.125 13.407 ( -0.000 2.056 -10.278) 10.481 13.496 ( 0.000 9.097 -8.636) 12.543 15.510 ( -0.000 -14.291 10.349) 17.645======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.500 ( 3.630 1.136 13.951) 14.460 2.761 ( -2.368 10.301 12.829) 16.622 3.950 ( -2.879 2.279 17.156) 17.545 13.329 ( -2.515 1.736 -8.887) 9.398 13.544 ( -2.457 12.143 -8.026) 14.761 15.395 ( 4.357 -19.358 9.014) 21.793======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.604 ( 6.909 2.062 11.090) 13.228 3.042 ( -0.312 5.860 14.763) 15.887 4.184 ( -5.098 2.614 9.127) 10.776 13.296 ( -4.956 1.411 -7.519) 9.115 13.629 ( -2.607 12.787 -8.387) 15.513 15.186 ( 4.874 -20.417 6.054) 21.846======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.653 ( 9.093 2.122 9.192) 13.103 3.248 ( 3.948 0.083 17.376) 17.819 4.343 ( -5.742 2.609 1.206) 6.422 13.297 ( -6.606 1.144 -6.767) 9.526 13.700 ( -0.971 12.049 -8.237) 14.628 14.961 ( 2.118 -17.458 1.700) 17.668======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.657 ( 10.814 1.530 7.529) 13.265 3.366 ( 7.510 -5.006 19.074) 21.102 4.400 ( -4.035 1.099 -5.510) 6.918 13.316 ( -7.952 0.568 -6.272) 10.144 13.751 ( 1.269 11.820 -6.084) 13.354 14.772 ( -1.363 -12.305 -3.039) 12.747======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.608 ( 12.475 0.518 5.346) 13.582 3.405 ( 9.504 -9.084 18.512) 22.706 4.330 ( -0.319 -1.508 -10.004) 10.121 13.353 ( -9.763 -0.459 -5.115) 11.032 13.819 ( 2.784 12.223 -2.172) 12.723 14.630 ( -2.976 -6.538 -6.167) 9.468======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.496 ( 14.158 -0.658 2.565) 14.404 3.351 ( 10.416 -12.624 13.036) 20.923 4.148 ( 4.750 -4.132 -9.372) 11.290 13.423 ( -12.181 -1.577 -2.695) 12.575 13.912 ( 2.771 8.973 0.761) 9.422 14.553 ( -1.699 1.594 -5.394) 5.875======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.319 ( 15.652 -1.675 -0.000) 15.742 3.139 ( 11.658 -14.904 0.000) 18.922 3.931 ( 10.173 -7.004 -0.000) 12.351 13.540 ( -14.127 -2.627 0.000) 14.369 13.951 ( 0.893 0.117 -0.000) 0.901 14.604 ( 1.774 12.245 -0.000) 12.373======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.655 ( 0.000 2.967 10.635) 11.041 2.726 ( 0.000 9.044 8.462) 12.385 4.153 ( 0.000 -1.628 17.763) 17.837 13.210 ( -0.000 0.634 -6.242) 6.274 13.313 ( 0.000 8.991 -6.640) 11.177 15.750 ( -0.000 -15.619 9.534) 18.299======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( 6.921 4.706 8.089) 11.639 3.008 ( -8.692 10.440 7.943) 15.736 4.301 ( 0.319 -3.237 12.330) 12.752 13.167 ( -2.550 0.416 -4.854) 5.499 13.364 ( -1.285 11.203 -6.903) 13.222 15.593 ( 5.341 -21.597 7.415) 23.451======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.810 ( 8.519 4.793 6.372) 11.668 3.328 ( -7.941 8.706 9.035) 14.849 4.362 ( 0.491 -3.998 5.967) 7.199 13.159 ( -4.086 0.350 -4.080) 5.785 13.435 ( -1.254 12.371 -7.406) 14.473 15.314 ( 7.051 -23.616 4.452) 25.045======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.821 ( 9.820 4.000 4.848) 11.659 3.597 ( -3.813 3.765 11.288) 12.496 4.336 ( 0.556 -3.975 -1.316) 4.224 13.173 ( -5.330 0.210 -3.572) 6.419 13.516 ( -0.109 13.990 -6.333) 15.357 15.000 ( 5.329 -21.570 1.317) 22.258======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.781 ( 11.347 2.560 2.740) 11.951 3.756 ( 1.802 -3.913 12.107) 12.851 4.233 ( 0.647 -2.489 -7.223) 7.667 13.210 ( -7.202 -0.250 -2.408) 7.598 13.630 ( 1.492 16.401 -3.099) 16.758 14.728 ( 1.897 -16.745 -0.807) 16.872======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.674 ( 12.959 0.831 -0.000) 12.986 3.691 ( 7.078 -11.667 0.000) 13.646 4.148 ( 1.598 -0.661 -0.000) 1.729 13.288 ( -9.875 -0.879 0.000) 9.914 13.789 ( 2.870 16.575 -0.000) 16.822 14.556 ( -1.119 -9.650 0.000) 9.714======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.842 ( 0.000 5.734 5.320) 7.822 2.873 ( 0.000 8.549 4.126) 9.493 4.496 ( 0.000 -3.962 10.959) 11.653 13.106 ( -0.000 0.019 -2.694) 2.695 13.185 ( 0.000 6.640 -4.084) 7.795 15.948 ( -0.000 -16.809 6.783) 18.126======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.895 ( 7.765 6.803 3.499) 10.900 3.143 ( -11.520 11.780 3.535) 16.852 4.529 ( 1.861 -6.185 6.607) 9.240 13.091 ( -1.591 -0.041 -1.796) 2.400 13.230 ( -0.567 8.462 -4.128) 9.432 15.734 ( 6.011 -23.135 4.227) 24.274======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.910 ( 8.554 6.179 2.067) 10.753 3.469 ( -11.979 11.880 2.868) 17.113 4.462 ( 3.767 -8.116 2.238) 9.223 13.097 ( -2.682 -0.026 -1.217) 2.946 13.305 ( -0.397 10.844 -3.009) 11.261 15.388 ( 8.195 -25.246 1.649) 26.594======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( 9.807 4.658 -0.000) 10.858 3.741 ( -8.861 7.926 0.000) 11.888 4.312 ( 5.140 -8.821 0.000) 10.209 13.130 ( -4.459 -0.108 0.000) 4.460 13.435 ( 0.333 14.228 -0.000) 14.232 15.016 ( 6.403 -22.872 0.000) 23.751======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.920 ( 0.000 7.184 1.483) 7.335 2.934 ( -0.000 8.559 1.214) 8.645 4.670 ( -0.000 -4.760 3.712) 6.036 13.070 ( 0.000 -0.094 -0.626) 0.633 13.120 ( -0.000 4.388 -1.387) 4.602 16.060 ( 0.000 -17.485 2.463) 17.658======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.935 ( 7.747 7.457 -0.000) 10.753 3.184 ( -12.163 12.448 -0.000) 17.404 4.608 ( 2.270 -7.010 0.000) 7.368 13.071 ( -1.048 -0.098 0.000) 1.052 13.179 ( -0.341 7.033 -0.000) 7.041 15.785 ( 6.250 -23.674 0.000) 24.485======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.317 ( 0.000 -0.775 18.700) 18.716 2.775 ( 0.000 15.099 12.356) 19.510 3.767 ( 0.000 6.200 16.957) 18.055 13.470 ( -0.000 3.011 -12.432) 12.791 13.764 ( 0.000 12.000 -5.949) 13.393 15.061 ( -0.000 -21.845 7.969) 23.253======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.506 ( 2.866 -0.645 16.936) 17.189 3.042 ( 6.872 12.901 11.385) 18.528 4.036 ( -6.741 4.713 10.249) 13.141 13.376 ( -2.754 2.099 -10.836) 11.376 13.846 ( -0.459 11.316 -5.143) 12.438 14.878 ( -1.094 -21.812 5.070) 22.420======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( 6.581 -0.367 14.569) 15.991 3.195 ( 11.810 7.775 12.904) 19.143 4.265 ( -9.179 3.646 3.098) 10.351 13.329 ( -5.475 1.295 -9.013) 10.625 13.904 ( 1.288 7.328 -3.336) 8.154 14.719 ( -5.358 -15.564 -0.090) 16.461======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.690 ( 9.721 -0.095 12.221) 15.616 3.262 ( 14.033 2.490 14.195) 20.115 4.397 ( -7.353 1.431 -2.939) 8.047 13.315 ( -7.043 0.464 -7.872) 10.573 13.916 ( 2.028 2.200 -0.132) 2.995 14.641 ( -8.081 -5.349 -5.771) 11.279======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.718 ( 0.000 1.556 14.598) 14.681 3.012 ( 0.000 14.186 7.666) 16.125 4.120 ( 0.000 -0.718 12.755) 12.775 13.231 ( -0.000 1.077 -7.517) 7.594 13.600 ( 0.000 14.327 -7.613) 16.224 15.246 ( -0.000 -25.379 7.358) 26.424======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.863 ( 6.651 2.589 12.472) 14.369 3.273 ( -1.084 11.784 8.162) 14.376 4.235 ( -2.608 -1.919 6.635) 7.383 13.179 ( -2.736 0.617 -5.790) 6.433 13.688 ( -0.178 15.233 -7.625) 17.036 14.994 ( 0.677 -26.969 4.541) 27.357======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.927 ( 10.665 3.467 9.730) 14.847 3.485 ( 2.247 4.889 11.151) 12.382 4.292 ( -4.236 -1.642 -0.542) 4.575 13.166 ( -4.387 0.260 -4.762) 6.480 13.784 ( 1.182 15.540 -5.966) 16.688 14.728 ( -1.856 -23.264 0.788) 23.352======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.925 ( 13.244 3.381 7.025) 15.369 3.589 ( 5.712 -3.551 12.638) 14.317 4.282 ( -3.318 -0.718 -6.316) 7.171 13.171 ( -5.374 -0.200 -4.115) 6.771 13.887 ( 2.615 13.010 -1.865) 13.400 14.530 ( -4.796 -13.169 -3.114) 14.357======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.856 ( 15.304 2.697 3.763) 15.989 3.556 ( 6.765 -11.349 8.843) 15.898 4.213 ( 0.876 0.159 -6.424) 6.486 13.196 ( -6.777 -0.735 -2.694) 7.330 13.956 ( 0.504 0.893 1.058) 1.473 14.490 ( -3.061 6.520 -3.757) 8.124======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.714 ( 16.762 1.655 -0.000) 16.843 3.366 ( 7.456 -14.956 0.000) 16.712 4.126 ( 6.294 -0.977 -0.000) 6.369 13.260 ( -8.984 -1.315 0.000) 9.080 13.921 ( -3.544 -9.415 0.000) 10.060 14.650 ( 2.090 20.790 -0.000) 20.895======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.995 ( 0.000 6.006 8.611) 10.499 3.147 ( -0.000 13.876 3.970) 14.433 4.372 ( -0.000 -6.003 8.322) 10.261 13.108 ( 0.000 0.133 -3.099) 3.102 13.423 ( -0.000 13.320 -6.818) 14.964 15.399 ( 0.000 -28.021 5.289) 28.516======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.081 ( 10.641 7.452 5.877) 14.258 3.428 ( -8.842 11.707 4.701) 15.405 4.356 ( 0.680 -7.753 3.521) 8.542 13.090 ( -1.661 0.006 -2.035) 2.627 13.519 ( 0.162 15.983 -5.799) 17.003 15.084 ( 1.756 -29.993 2.762) 30.171======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.081 ( 13.032 6.985 3.220) 15.133 3.692 ( -6.533 5.726 5.270) 10.161 4.261 ( 1.471 -7.459 -1.330) 7.718 13.095 ( -2.704 -0.159 -1.393) 3.046 13.667 ( 1.266 19.172 -2.963) 19.441 14.746 ( 0.010 -26.926 0.509) 26.931======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.010 ( 14.561 5.222 -0.000) 15.469 3.779 ( -0.062 -6.681 0.000) 6.682 4.169 ( 0.676 -0.875 0.000) 1.105 13.122 ( -4.272 -0.411 0.000) 4.292 13.859 ( 2.666 18.087 -0.000) 18.283 14.495 ( -3.420 -17.076 0.000) 17.415======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.128 ( -0.000 9.244 2.702) 9.631 3.208 ( 0.000 13.754 1.238) 13.809 4.508 ( -0.000 -8.675 2.982) 9.174 13.067 ( 0.000 -0.108 -0.660) 0.669 13.302 ( -0.000 11.551 -2.813) 11.888 15.487 ( 0.000 -29.399 1.943) 29.463======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.149 ( 11.948 9.367 -0.000) 15.182 3.486 ( -11.630 12.200 -0.000) 16.855 4.399 ( 1.919 -10.165 0.000) 10.345 13.068 ( -1.063 -0.130 0.000) 1.071 13.445 ( 0.292 15.843 -0.000) 15.846 15.118 ( 2.123 -30.956 0.000) 31.029======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.078 ( -0.000 0.251 13.137) 13.140 3.496 ( -0.000 14.630 3.621) 15.072 4.236 ( 0.000 -4.940 3.106) 5.836 13.113 ( 0.000 0.314 -3.663) 3.676 13.799 ( -0.000 16.995 -5.973) 18.014 14.703 ( -0.000 -27.901 2.228) 27.990======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.179 ( 6.608 -0.188 10.831) 12.690 3.671 ( 1.362 7.441 2.925) 8.110 4.205 ( -2.256 -3.460 -1.104) 4.275 13.091 ( -1.567 0.107 -2.381) 2.853 13.933 ( 1.104 12.430 -1.862) 12.617 14.437 ( -2.376 -16.880 -1.169) 17.086======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.306 ( -0.000 4.690 5.399) 7.151 3.544 ( 0.000 13.157 0.622) 13.172 4.282 ( -0.000 -9.349 0.906) 9.393 13.065 ( 0.000 -0.039 -0.776) 0.777 13.683 ( -0.000 20.085 -2.934) 20.298 14.744 ( -0.000 -31.007 0.988) 31.023======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 2.84e-04 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.319 ( 9.825 3.782 -0.000) 10.527 3.702 ( -4.903 3.101 0.000) 5.801 4.187 ( 0.565 -4.531 0.000) 4.566 13.066 ( -0.937 -0.066 0.000) 0.939 13.904 ( 1.026 18.068 -0.000) 18.097 14.426 ( -1.782 -21.343 0.000) 21.417=================== 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 3/20250 10.0 1192.612 1192.612 1192.612 -0.000 0.000 0.000 3/20250 20.0 742.573 742.573 742.573 -0.000 0.000 0.000 3/20250 30.0 460.308 460.308 460.308 -0.000 0.000 0.000 3/20250 40.0 336.738 336.738 336.738 -0.000 0.000 0.000 3/20250 50.0 272.740 272.740 272.740 -0.000 0.000 0.000 3/20250 60.0 235.243 235.243 235.243 -0.000 0.000 0.000 3/20250 70.0 210.375 210.375 210.375 -0.000 0.000 0.000 3/20250 80.0 192.087 192.087 192.087 -0.000 0.000 0.000 3/20250 90.0 177.601 177.601 177.601 -0.000 0.000 0.000 3/20250 100.0 165.587 165.587 165.587 -0.000 0.000 0.000 3/20250 110.0 155.364 155.364 155.364 -0.000 0.000 0.000 3/20250 120.0 146.545 146.545 146.545 -0.000 0.000 0.000 3/20250 130.0 138.876 138.876 138.876 -0.000 0.000 0.000 3/20250 140.0 132.165 132.165 132.165 -0.000 0.000 0.000 3/20250 150.0 126.259 126.259 126.259 -0.000 0.000 0.000 3/20250 160.0 121.028 121.028 121.028 -0.000 0.000 0.000 3/20250 170.0 116.368 116.368 116.368 -0.000 0.000 0.000 3/20250 180.0 112.189 112.189 112.189 -0.000 0.000 0.000 3/20250 190.0 108.419 108.419 108.419 -0.000 0.000 0.000 3/20250 200.0 104.999 104.999 104.999 -0.000 0.000 0.000 3/20250 210.0 101.877 101.877 101.877 -0.000 0.000 0.000 3/20250 220.0 99.014 99.014 99.014 -0.000 0.000 0.000 3/20250 230.0 96.376 96.376 96.376 -0.000 0.000 0.000 3/20250 240.0 93.933 93.933 93.933 -0.000 0.000 0.000 3/20250 250.0 91.663 91.663 91.663 -0.000 0.000 0.000 3/20250 260.0 89.545 89.545 89.545 -0.000 0.000 0.000 3/20250 270.0 87.563 87.563 87.563 -0.000 0.000 0.000 3/20250 280.0 85.702 85.702 85.702 -0.000 0.000 0.000 3/20250 290.0 83.950 83.950 83.950 -0.000 0.000 0.000 3/20250 300.0 82.295 82.295 82.295 -0.000 0.000 0.000 3/20250 310.0 80.729 80.729 80.729 -0.000 0.000 0.000 3/20250 320.0 79.244 79.244 79.244 -0.000 0.000 0.000 3/20250 330.0 77.833 77.833 77.833 -0.000 0.000 0.000 3/20250 340.0 76.489 76.489 76.489 -0.000 0.000 0.000 3/20250 350.0 75.207 75.207 75.207 -0.000 0.000 0.000 3/20250 360.0 73.982 73.982 73.982 -0.000 0.000 0.000 3/20250 370.0 72.810 72.810 72.810 -0.000 0.000 0.000 3/20250 380.0 71.687 71.687 71.687 -0.000 0.000 0.000 3/20250 390.0 70.609 70.609 70.609 -0.000 0.000 0.000 3/20250 400.0 69.574 69.574 69.574 -0.000 0.000 0.000 3/20250 410.0 68.578 68.578 68.578 -0.000 0.000 0.000 3/20250 420.0 67.619 67.619 67.619 -0.000 0.000 0.000 3/20250 430.0 66.695 66.695 66.695 -0.000 0.000 0.000 3/20250 440.0 65.802 65.802 65.802 -0.000 0.000 0.000 3/20250 450.0 64.941 64.941 64.941 -0.000 0.000 0.000 3/20250 460.0 64.108 64.108 64.108 -0.000 0.000 0.000 3/20250 470.0 63.303 63.303 63.303 -0.000 0.000 0.000 3/20250 480.0 62.523 62.523 62.523 -0.000 0.000 0.000 3/20250 490.0 61.767 61.767 61.767 -0.000 0.000 0.000 3/20250 500.0 61.034 61.034 61.034 -0.000 0.000 0.000 3/20250 510.0 60.323 60.323 60.323 -0.000 0.000 0.000 3/20250 520.0 59.632 59.632 59.632 -0.000 0.000 0.000 3/20250 530.0 58.962 58.962 58.962 -0.000 0.000 0.000 3/20250 540.0 58.309 58.309 58.309 -0.000 0.000 0.000 3/20250 550.0 57.675 57.675 57.675 -0.000 0.000 0.000 3/20250 560.0 57.058 57.058 57.058 -0.000 0.000 0.000 3/20250 570.0 56.457 56.457 56.457 -0.000 0.000 0.000 3/20250 580.0 55.872 55.872 55.872 -0.000 0.000 0.000 3/20250 590.0 55.301 55.301 55.301 -0.000 0.000 0.000 3/20250 600.0 54.744 54.744 54.744 -0.000 0.000 0.000 3/20250 610.0 54.202 54.202 54.202 -0.000 0.000 0.000 3/20250 620.0 53.672 53.672 53.672 -0.000 0.000 0.000 3/20250 630.0 53.154 53.154 53.154 -0.000 0.000 0.000 3/20250 640.0 52.649 52.649 52.649 -0.000 0.000 0.000 3/20250 650.0 52.155 52.155 52.155 -0.000 0.000 0.000 3/20250 660.0 51.673 51.673 51.673 -0.000 0.000 0.000 3/20250 670.0 51.201 51.201 51.201 -0.000 0.000 0.000 3/20250 680.0 50.739 50.739 50.739 -0.000 0.000 0.000 3/20250 690.0 50.288 50.288 50.288 -0.000 0.000 0.000 3/20250 700.0 49.846 49.846 49.846 -0.000 0.000 0.000 3/20250 710.0 49.413 49.413 49.413 -0.000 0.000 0.000 3/20250 720.0 48.989 48.989 48.989 -0.000 0.000 0.000 3/20250 730.0 48.573 48.573 48.573 -0.000 0.000 0.000 3/20250 740.0 48.166 48.166 48.166 -0.000 0.000 0.000 3/20250 750.0 47.767 47.767 47.767 -0.000 0.000 0.000 3/20250 760.0 47.376 47.376 47.376 -0.000 0.000 0.000 3/20250 770.0 46.992 46.992 46.992 -0.000 0.000 0.000 3/20250 780.0 46.616 46.616 46.616 -0.000 0.000 0.000 3/20250 790.0 46.246 46.246 46.246 -0.000 0.000 0.000 3/20250 800.0 45.884 45.884 45.884 -0.000 0.000 0.000 3/20250 810.0 45.528 45.528 45.528 -0.000 0.000 0.000 3/20250 820.0 45.178 45.178 45.178 -0.000 0.000 0.000 3/20250 830.0 44.835 44.835 44.835 -0.000 0.000 0.000 3/20250 840.0 44.497 44.497 44.497 -0.000 0.000 0.000 3/20250 850.0 44.166 44.166 44.166 -0.000 0.000 0.000 3/20250 860.0 43.840 43.840 43.840 -0.000 0.000 0.000 3/20250 870.0 43.520 43.520 43.520 -0.000 0.000 0.000 3/20250 880.0 43.205 43.205 43.205 -0.000 0.000 0.000 3/20250 890.0 42.896 42.896 42.896 -0.000 0.000 0.000 3/20250 900.0 42.591 42.591 42.591 -0.000 0.000 0.000 3/20250 910.0 42.292 42.292 42.292 -0.000 0.000 0.000 3/20250 920.0 41.997 41.997 41.997 -0.000 0.000 0.000 3/20250 930.0 41.707 41.707 41.707 -0.000 0.000 0.000 3/20250 940.0 41.422 41.422 41.422 -0.000 0.000 0.000 3/20250 950.0 41.141 41.141 41.141 -0.000 0.000 0.000 3/20250 960.0 40.864 40.864 40.864 -0.000 0.000 0.000 3/20250 970.0 40.592 40.592 40.592 -0.000 0.000 0.000 3/20250 980.0 40.323 40.323 40.323 -0.000 0.000 0.000 3/20250 990.0 40.059 40.059 40.059 -0.000 0.000 0.000 3/20250 1000.0 39.799 39.799 39.799 -0.000 0.000 0.000 3/20250Thermal conductivity related properties were written into "kappa-m151515.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:31:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|