# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/48d048f2-39d2-4916-a593-f915dd852757/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 CuCl / F-43m (216) / materials id 22914](https://mdr.nims.go.jp/datasets/9b68670f-ab65-4fc6-8044-6c5e39a350ae) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:13:33]-------------------------Compiled with OpenMP support (max 48 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 2.637363845000000 2.637363845000000 b 2.637363845000000 0.000000000000000 2.637363845000000 c 2.637363845000000 2.637363845000000 0.000000000000000Atomic positions (fractional): *1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 *2 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.274727690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.274727690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.274727690000000Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 3 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 4 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 *5 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 2 6 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 2 7 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 2 8 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 10.549455379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.549455379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.549455379999999Atomic positions (fractional): *1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 *33 Cu 0.12500000000000 0.12500000000000 0.37500000000000 63.546 > 2 34 Cu 0.62500000000000 0.12500000000000 0.37500000000000 63.546 > 2 35 Cu 0.12500000000000 0.62500000000000 0.37500000000000 63.546 > 2 36 Cu 0.62500000000000 0.62500000000000 0.37500000000000 63.546 > 2 37 Cu 0.12500000000000 0.12500000000000 0.87500000000000 63.546 > 2 38 Cu 0.62500000000000 0.12500000000000 0.87500000000000 63.546 > 2 39 Cu 0.12500000000000 0.62500000000000 0.87500000000000 63.546 > 2 40 Cu 0.62500000000000 0.62500000000000 0.87500000000000 63.546 > 2 41 Cu 0.12500000000000 0.37500000000000 0.12500000000000 63.546 > 2 42 Cu 0.62500000000000 0.37500000000000 0.12500000000000 63.546 > 2 43 Cu 0.12500000000000 0.87500000000000 0.12500000000000 63.546 > 2 44 Cu 0.62500000000000 0.87500000000000 0.12500000000000 63.546 > 2 45 Cu 0.12500000000000 0.37500000000000 0.62500000000000 63.546 > 2 46 Cu 0.62500000000000 0.37500000000000 0.62500000000000 63.546 > 2 47 Cu 0.12500000000000 0.87500000000000 0.62500000000000 63.546 > 2 48 Cu 0.62500000000000 0.87500000000000 0.62500000000000 63.546 > 2 49 Cu 0.37500000000000 0.12500000000000 0.12500000000000 63.546 > 2 50 Cu 0.87500000000000 0.12500000000000 0.12500000000000 63.546 > 2 51 Cu 0.37500000000000 0.62500000000000 0.12500000000000 63.546 > 2 52 Cu 0.87500000000000 0.62500000000000 0.12500000000000 63.546 > 2 53 Cu 0.37500000000000 0.12500000000000 0.62500000000000 63.546 > 2 54 Cu 0.87500000000000 0.12500000000000 0.62500000000000 63.546 > 2 55 Cu 0.37500000000000 0.62500000000000 0.62500000000000 63.546 > 2 56 Cu 0.87500000000000 0.62500000000000 0.62500000000000 63.546 > 2 57 Cu 0.37500000000000 0.37500000000000 0.37500000000000 63.546 > 2 58 Cu 0.87500000000000 0.37500000000000 0.37500000000000 63.546 > 2 59 Cu 0.37500000000000 0.87500000000000 0.37500000000000 63.546 > 2 60 Cu 0.87500000000000 0.87500000000000 0.37500000000000 63.546 > 2 61 Cu 0.37500000000000 0.37500000000000 0.87500000000000 63.546 > 2 62 Cu 0.87500000000000 0.37500000000000 0.87500000000000 63.546 > 2 63 Cu 0.37500000000000 0.87500000000000 0.87500000000000 63.546 > 2 64 Cu 0.87500000000000 0.87500000000000 0.87500000000000 63.546 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.7599825 0.0000000 0.0000000 0.0000000 5.7599825 0.0000000 0.0000000 0.0000000 5.7599825-------------------------- Born effective charges -------------------------- 1 Cl -1.0718354 0.0000000 0.0000000 0.0000000 -1.0718354 0.0000000 0.0000000 0.0000000 -1.0718354 2 Cu 1.0718354 0.0000000 0.0000000 0.0000000 1.0718354 0.0000000 0.0000000 0.0000000 1.0718354----------------------------------------------------------------------------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: 0.007Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.009--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:13:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:13:35]-------------------------Compiled with OpenMP support (max 48 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 2.637363845000000 2.637363845000000 b 2.637363845000000 0.000000000000000 2.637363845000000 c 2.637363845000000 2.637363845000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 10.549455379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.549455379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.549455379999999Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 Cu 0.12500000000000 0.12500000000000 0.37500000000000 63.546 > 33 34 Cu 0.62500000000000 0.12500000000000 0.37500000000000 63.546 > 33 35 Cu 0.12500000000000 0.62500000000000 0.37500000000000 63.546 > 33 36 Cu 0.62500000000000 0.62500000000000 0.37500000000000 63.546 > 33 37 Cu 0.12500000000000 0.12500000000000 0.87500000000000 63.546 > 33 38 Cu 0.62500000000000 0.12500000000000 0.87500000000000 63.546 > 33 39 Cu 0.12500000000000 0.62500000000000 0.87500000000000 63.546 > 33 40 Cu 0.62500000000000 0.62500000000000 0.87500000000000 63.546 > 33 41 Cu 0.12500000000000 0.37500000000000 0.12500000000000 63.546 > 33 42 Cu 0.62500000000000 0.37500000000000 0.12500000000000 63.546 > 33 43 Cu 0.12500000000000 0.87500000000000 0.12500000000000 63.546 > 33 44 Cu 0.62500000000000 0.87500000000000 0.12500000000000 63.546 > 33 45 Cu 0.12500000000000 0.37500000000000 0.62500000000000 63.546 > 33 46 Cu 0.62500000000000 0.37500000000000 0.62500000000000 63.546 > 33 47 Cu 0.12500000000000 0.87500000000000 0.62500000000000 63.546 > 33 48 Cu 0.62500000000000 0.87500000000000 0.62500000000000 63.546 > 33 49 Cu 0.37500000000000 0.12500000000000 0.12500000000000 63.546 > 33 50 Cu 0.87500000000000 0.12500000000000 0.12500000000000 63.546 > 33 51 Cu 0.37500000000000 0.62500000000000 0.12500000000000 63.546 > 33 52 Cu 0.87500000000000 0.62500000000000 0.12500000000000 63.546 > 33 53 Cu 0.37500000000000 0.12500000000000 0.62500000000000 63.546 > 33 54 Cu 0.87500000000000 0.12500000000000 0.62500000000000 63.546 > 33 55 Cu 0.37500000000000 0.62500000000000 0.62500000000000 63.546 > 33 56 Cu 0.87500000000000 0.62500000000000 0.62500000000000 63.546 > 33 57 Cu 0.37500000000000 0.37500000000000 0.37500000000000 63.546 > 33 58 Cu 0.87500000000000 0.37500000000000 0.37500000000000 63.546 > 33 59 Cu 0.37500000000000 0.87500000000000 0.37500000000000 63.546 > 33 60 Cu 0.87500000000000 0.87500000000000 0.37500000000000 63.546 > 33 61 Cu 0.37500000000000 0.37500000000000 0.87500000000000 63.546 > 33 62 Cu 0.87500000000000 0.37500000000000 0.87500000000000 63.546 > 33 63 Cu 0.37500000000000 0.87500000000000 0.87500000000000 63.546 > 33 64 Cu 0.87500000000000 0.87500000000000 0.87500000000000 63.546 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.7599825 0.0000000 0.0000000 0.0000000 5.7599825 0.0000000 0.0000000 0.0000000 5.7599825-------------------------- Born effective charges -------------------------- 1 Cl -1.0718354 0.0000000 0.0000000 0.0000000 -1.0718354 0.0000000 0.0000000 0.0000000 -1.0718354 2 Cu 1.0718354 0.0000000 0.0000000 0.0000000 1.0718354 0.0000000 0.0000000 0.0000000 1.0718354----------------------------------------------------------------------------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: 0.00000013 (yxz) 0.00000013 (yxz) 0.00000013 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:13:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:13:36]-------------------------Compiled with OpenMP support (max 48 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 2.637363845000000 2.637363845000000 b 2.637363845000000 0.000000000000000 2.637363845000000 c 2.637363845000000 2.637363845000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 2 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 10.549455379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.549455379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.549455379999999Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 1 18 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 1 19 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.25000000000000 35.453 > 1 21 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 1 22 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 1 23 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 1 24 Cl 0.50000000000000 0.50000000000000 0.75000000000000 35.453 > 1 25 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 1 26 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 1 27 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 1 28 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 1 29 Cl 0.00000000000000 0.25000000000000 0.50000000000000 35.453 > 1 30 Cl 0.50000000000000 0.25000000000000 0.50000000000000 35.453 > 1 31 Cl 0.00000000000000 0.75000000000000 0.50000000000000 35.453 > 1 32 Cl 0.50000000000000 0.75000000000000 0.50000000000000 35.453 > 1 33 Cu 0.12500000000000 0.12500000000000 0.37500000000000 63.546 > 33 34 Cu 0.62500000000000 0.12500000000000 0.37500000000000 63.546 > 33 35 Cu 0.12500000000000 0.62500000000000 0.37500000000000 63.546 > 33 36 Cu 0.62500000000000 0.62500000000000 0.37500000000000 63.546 > 33 37 Cu 0.12500000000000 0.12500000000000 0.87500000000000 63.546 > 33 38 Cu 0.62500000000000 0.12500000000000 0.87500000000000 63.546 > 33 39 Cu 0.12500000000000 0.62500000000000 0.87500000000000 63.546 > 33 40 Cu 0.62500000000000 0.62500000000000 0.87500000000000 63.546 > 33 41 Cu 0.12500000000000 0.37500000000000 0.12500000000000 63.546 > 33 42 Cu 0.62500000000000 0.37500000000000 0.12500000000000 63.546 > 33 43 Cu 0.12500000000000 0.87500000000000 0.12500000000000 63.546 > 33 44 Cu 0.62500000000000 0.87500000000000 0.12500000000000 63.546 > 33 45 Cu 0.12500000000000 0.37500000000000 0.62500000000000 63.546 > 33 46 Cu 0.62500000000000 0.37500000000000 0.62500000000000 63.546 > 33 47 Cu 0.12500000000000 0.87500000000000 0.62500000000000 63.546 > 33 48 Cu 0.62500000000000 0.87500000000000 0.62500000000000 63.546 > 33 49 Cu 0.37500000000000 0.12500000000000 0.12500000000000 63.546 > 33 50 Cu 0.87500000000000 0.12500000000000 0.12500000000000 63.546 > 33 51 Cu 0.37500000000000 0.62500000000000 0.12500000000000 63.546 > 33 52 Cu 0.87500000000000 0.62500000000000 0.12500000000000 63.546 > 33 53 Cu 0.37500000000000 0.12500000000000 0.62500000000000 63.546 > 33 54 Cu 0.87500000000000 0.12500000000000 0.62500000000000 63.546 > 33 55 Cu 0.37500000000000 0.62500000000000 0.62500000000000 63.546 > 33 56 Cu 0.87500000000000 0.62500000000000 0.62500000000000 63.546 > 33 57 Cu 0.37500000000000 0.37500000000000 0.37500000000000 63.546 > 33 58 Cu 0.87500000000000 0.37500000000000 0.37500000000000 63.546 > 33 59 Cu 0.37500000000000 0.87500000000000 0.37500000000000 63.546 > 33 60 Cu 0.87500000000000 0.87500000000000 0.37500000000000 63.546 > 33 61 Cu 0.37500000000000 0.37500000000000 0.87500000000000 63.546 > 33 62 Cu 0.87500000000000 0.37500000000000 0.87500000000000 63.546 > 33 63 Cu 0.37500000000000 0.87500000000000 0.87500000000000 63.546 > 33 64 Cu 0.87500000000000 0.87500000000000 0.87500000000000 63.546 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.7599825 0.0000000 0.0000000 0.0000000 5.7599825 0.0000000 0.0000000 0.0000000 5.7599825-------------------------- Born effective charges -------------------------- 1 Cl -1.0718354 0.0000000 0.0000000 0.0000000 -1.0718354 0.0000000 0.0000000 0.0000000 -1.0718354 2 Cu 1.0718354 0.0000000 0.0000000 0.0000000 1.0718354 0.0000000 0.0000000 0.0000000 1.0718354----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000013 (yxz) 0.00000013 (yxz) 0.00000013 (yzx)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 16 16 16 ]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: 1.25, Number of G-points: 307, Lambda: 0.31Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/145) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 145Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.161 ( -0.000 0.000 -0.000) 0.000 5.161 ( -0.000 -0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/145) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.332 ( -8.859 8.859 8.859) 15.344 0.332 ( -8.859 8.859 8.859) 15.344 0.909 ( -24.561 24.561 24.561) 42.541 5.220 ( -3.226 3.226 3.226) 5.587 5.220 ( -3.226 3.226 3.226) 5.587 6.174 ( -4.180 4.180 4.180) 7.240======================= Grid point 2 (3/145) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( -6.958 6.958 6.958) 12.051 0.616 ( -6.958 6.958 6.958) 12.051 1.715 ( -20.438 20.438 20.438) 35.399 5.379 ( -5.549 5.549 5.549) 9.611 5.379 ( -5.549 5.549 5.549) 9.611 6.393 ( -8.084 8.084 8.084) 14.002======================= Grid point 3 (4/145) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( -4.571 4.571 4.571) 7.918 0.821 ( -4.571 4.571 4.571) 7.918 2.348 ( -15.145 15.145 15.145) 26.232 5.597 ( -6.458 6.458 6.458) 11.185 5.597 ( -6.458 6.458 6.458) 11.185 6.736 ( -10.905 10.905 10.905) 18.887======================= Grid point 4 (5/145) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( -2.324 2.324 2.324) 4.025 0.943 ( -2.324 2.324 2.324) 4.025 2.797 ( -10.284 10.284 10.284) 17.812 5.822 ( -6.018 6.018 6.018) 10.424 5.822 ( -6.018 6.018 6.018) 10.424 7.144 ( -11.725 11.725 11.725) 20.308======================= Grid point 5 (6/145) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -0.621 0.621 0.621) 1.076 0.993 ( -0.621 0.621 0.621) 1.076 3.094 ( -6.597 6.597 6.597) 11.426 6.015 ( -4.708 4.708 4.708) 8.155 6.015 ( -4.708 4.708 4.708) 8.155 7.544 ( -10.414 10.414 10.414) 18.037======================= Grid point 6 (7/145) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 0.310 -0.310 -0.310) 0.537 0.996 ( 0.310 -0.310 -0.310) 0.537 3.279 ( -3.930 3.930 3.930) 6.808 6.153 ( -3.077 3.077 3.077) 5.330 6.153 ( -3.077 3.077 3.077) 5.330 7.867 ( -7.581 7.581 7.581) 13.130======================= Grid point 7 (8/145) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( 0.431 -0.431 -0.431) 0.747 0.981 ( 0.431 -0.431 -0.431) 0.747 3.380 ( -1.849 1.849 1.849) 3.202 6.234 ( -1.482 1.482 1.482) 2.567 6.234 ( -1.482 1.482 1.482) 2.567 8.073 ( -3.944 3.944 3.944) 6.832======================= Grid point 8 (9/145) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( -0.000 0.000 0.000) 0.000 0.972 ( -0.000 0.000 0.000) 0.000 3.413 ( -0.000 0.000 0.000) 0.000 6.260 ( -0.000 0.000 0.000) 0.000 6.260 ( -0.000 0.000 0.000) 0.000 8.144 ( -0.000 0.000 0.000) 0.000======================= Grid point 18 (10/145) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.395 ( 0.000 -0.000 15.511) 15.511 0.395 ( 0.000 -0.000 15.511) 15.511 0.959 ( 0.000 -0.000 39.152) 39.152 5.268 ( 0.000 -0.000 8.817) 8.817 5.268 ( 0.000 -0.000 8.817) 8.817 6.163 ( 0.000 -0.000 5.345) 5.345======================= Grid point 19 (11/145) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.613 ( -3.508 3.508 11.915) 12.907 0.693 ( -4.820 4.820 13.158) 14.818 1.557 ( -13.023 13.023 30.003) 35.204 5.392 ( -0.505 0.505 11.724) 11.745 5.420 ( -2.120 2.120 12.093) 12.459 6.318 ( -5.917 5.917 8.124) 11.662======================= Grid point 20 (12/145) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( -3.269 3.269 8.087) 9.315 0.901 ( -0.403 0.403 12.233) 12.246 2.187 ( -14.043 14.043 20.149) 28.291 5.568 ( -2.296 2.296 11.999) 12.431 5.639 ( -3.107 3.107 13.601) 14.293 6.619 ( -9.620 9.620 10.861) 17.408======================= Grid point 21 (13/145) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( -1.814 1.814 5.158) 5.761 1.013 ( 1.601 -1.601 9.268) 9.540 2.681 ( -10.703 10.703 13.582) 20.337 5.772 ( -3.220 3.220 10.760) 11.684 5.872 ( -2.829 2.829 13.290) 13.879 7.009 ( -11.367 11.367 11.968) 20.041======================= Grid point 22 (14/145) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( -0.154 0.154 3.179) 3.186 1.053 ( 2.605 -2.605 6.211) 7.221 3.024 ( -7.026 7.026 9.357) 13.648 5.966 ( -3.053 3.053 9.103) 10.075 6.075 ( -1.637 1.637 11.595) 11.824 7.415 ( -10.943 10.943 10.873) 18.913======================= Grid point 23 (15/145) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.042 ( 1.164 -1.164 2.018) 2.604 1.046 ( 2.835 -2.835 4.087) 5.725 3.247 ( -4.001 4.001 6.627) 8.714 6.127 ( -2.038 2.038 7.771) 8.289 6.219 ( -0.103 0.103 9.097) 9.098 7.765 ( -8.763 8.763 8.092) 14.801======================= Grid point 24 (16/145) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( 1.784 -1.784 1.456) 2.913 1.026 ( 2.395 -2.395 3.350) 4.764 3.378 ( -1.591 1.591 4.623) 5.141 6.245 ( -0.503 0.503 7.064) 7.100 6.295 ( 1.291 -1.291 6.266) 6.526 8.010 ( -5.510 5.510 4.421) 8.959======================= Grid point 25 (17/145) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 1.579 -1.579 1.205) 2.537 1.020 ( 1.648 -1.648 3.959) 4.594 3.435 ( 0.454 -0.454 2.803) 2.875 6.309 ( 2.335 -2.335 3.378) 4.724 6.318 ( 1.349 -1.349 6.858) 7.119 8.126 ( -1.741 1.741 0.433) 2.501======================= Grid point 26 (18/145) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.984 ( 0.818 -0.818 0.939) 1.490 1.042 ( 1.223 -1.223 5.344) 5.617 3.424 ( 2.342 -2.342 0.842) 3.417 6.267 ( 3.113 -3.113 0.575) 4.440 6.342 ( 3.462 -3.462 6.771) 8.356 8.102 ( 2.182 -2.182 -3.523) 4.684======================= Grid point 27 (19/145) =======================q-point: (-0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 0.155 -0.155 0.404) 0.459 1.082 ( 1.654 -1.654 6.792) 7.184 3.342 ( 4.262 -4.262 -1.494) 6.209 6.176 ( 3.866 -3.866 -2.013) 5.826 6.311 ( 5.812 -5.812 6.424) 10.432 7.941 ( 5.975 -5.975 -7.141) 11.063======================= Grid point 28 (20/145) =======================q-point: (-0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( 0.253 -0.253 -0.473) 0.594 1.115 ( 3.119 -3.119 7.956) 9.097 3.181 ( 6.511 -6.511 -4.451) 10.228 6.037 ( 4.767 -4.767 -4.138) 7.910 6.216 ( 8.248 -8.248 5.677) 12.973 7.657 ( 9.237 -9.237 -9.948) 16.419======================= Grid point 29 (21/145) =======================q-point: (-0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( 1.426 -1.426 -1.574) 2.558 1.115 ( 5.510 -5.510 8.942) 11.861 2.919 ( 9.551 -9.551 -8.211) 15.807 5.855 ( 5.733 -5.733 -5.390) 9.736 6.056 ( 10.395 -10.395 4.666) 15.423 7.283 ( 11.349 -11.349 -11.218) 19.582======================= Grid point 30 (22/145) =======================q-point: (-0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( 3.607 -3.607 -2.570) 5.712 1.061 ( 8.558 -8.558 10.043) 15.728 2.522 ( 13.831 -13.831 -12.367) 23.141 5.645 ( 6.386 -6.386 -5.278) 10.460 5.841 ( 11.643 -11.643 3.534) 16.840 6.877 ( 11.643 -11.643 -10.111) 19.322======================= Grid point 31 (23/145) =======================q-point: (-0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( 6.449 -6.449 -2.692) 9.509 0.945 ( 11.640 -11.640 10.538) 19.546 1.968 ( 19.393 -19.393 -14.205) 30.887 5.440 ( 6.215 -6.215 -3.454) 9.444 5.600 ( 11.223 -11.223 2.056) 16.004 6.518 ( 10.005 -10.005 -6.152) 15.429======================= Grid point 32 (24/145) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.508 ( 9.182 -9.182 0.000) 12.985 0.730 ( 13.689 -13.689 0.000) 19.359 1.321 ( 25.154 -25.154 0.000) 35.573 5.284 ( 4.906 -4.906 0.000) 6.938 5.373 ( 8.612 -8.612 0.000) 12.179 6.275 ( 7.196 -7.196 0.000) 10.176======================= Grid point 35 (25/145) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.716 ( 0.000 -0.000 11.359) 11.359 0.716 ( 0.000 -0.000 11.359) 11.359 1.828 ( 0.000 -0.000 33.733) 33.733 5.560 ( 0.000 -0.000 15.241) 15.241 5.560 ( 0.000 -0.000 15.241) 15.241 6.348 ( 0.000 -0.000 10.090) 10.090======================= Grid point 36 (26/145) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( -1.583 1.583 8.377) 8.671 0.932 ( -5.951 5.951 7.481) 11.260 2.256 ( -4.492 4.492 27.749) 28.466 5.736 ( 0.994 -0.994 16.564) 16.623 5.768 ( -1.296 1.296 16.615) 16.715 6.558 ( -6.299 6.299 11.949) 14.905======================= Grid point 37 (27/145) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( -1.546 1.546 5.425) 5.849 1.110 ( -2.317 2.317 5.486) 6.391 2.670 ( -6.154 6.154 19.980) 21.794 5.908 ( 0.707 -0.707 15.964) 15.995 5.998 ( -1.437 1.437 16.171) 16.298 6.902 ( -9.716 9.716 12.715) 18.721======================= Grid point 38 (28/145) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( -0.662 0.662 3.311) 3.441 1.179 ( 1.148 -1.148 4.338) 4.632 3.008 ( -5.353 5.353 13.915) 15.841 6.078 ( 0.301 -0.301 14.586) 14.592 6.205 ( -0.533 0.533 14.352) 14.371 7.291 ( -10.484 10.484 11.500) 18.764======================= Grid point 39 (29/145) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( 0.491 -0.491 2.110) 2.221 1.173 ( 2.876 -2.876 3.409) 5.307 3.254 ( -3.491 3.491 9.966) 11.122 6.236 ( 0.419 -0.419 13.363) 13.376 6.356 ( 0.995 -0.995 11.756) 11.840 7.648 ( -9.257 9.257 8.581) 15.653======================= Grid point 40 (30/145) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( 1.480 -1.480 1.630) 2.653 1.138 ( 3.016 -3.016 3.059) 5.249 3.413 ( -1.420 1.420 7.328) 7.598 6.372 ( 1.148 -1.148 12.671) 12.775 6.435 ( 2.644 -2.644 8.875) 9.630 7.919 ( -6.697 6.697 4.740) 10.592======================= Grid point 41 (31/145) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 1.985 -1.985 1.562) 3.213 1.115 ( 2.028 -2.028 3.556) 4.568 3.497 ( 0.624 -0.624 5.233) 5.306 6.443 ( 4.038 -4.038 5.998) 8.281 6.479 ( 2.419 -2.419 12.429) 12.891 8.071 ( -3.371 3.371 0.611) 4.807======================= Grid point 42 (32/145) =======================q-point: (-0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.034 ( 1.887 -1.887 1.544) 3.083 1.131 ( 0.748 -0.748 4.762) 4.878 3.508 ( 2.638 -2.638 3.190) 4.908 6.389 ( 5.043 -5.043 3.268) 7.844 6.548 ( 4.178 -4.178 12.257) 13.607 8.091 ( 0.312 -0.312 -3.403) 3.431======================= Grid point 43 (33/145) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 1.395 -1.395 1.273) 2.348 1.188 ( 0.134 -0.134 6.228) 6.231 3.446 ( 4.696 -4.696 0.927) 6.706 6.285 ( 5.749 -5.749 0.814) 8.170 6.567 ( 6.367 -6.367 11.723) 14.782 7.977 ( 4.043 -4.043 -6.928) 8.983======================= Grid point 44 (34/145) =======================q-point: (-0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( 1.033 -1.033 0.652) 1.599 1.262 ( 0.680 -0.680 7.490) 7.552 3.305 ( 6.969 -6.969 -1.658) 9.994 6.139 ( 6.336 -6.336 -1.134) 9.032 6.520 ( 8.813 -8.813 10.511) 16.304 7.742 ( 7.490 -7.490 -9.368) 14.141======================= Grid point 45 (35/145) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( 1.345 -1.345 -0.126) 1.907 1.322 ( 2.293 -2.293 8.058) 8.686 3.072 ( 9.777 -9.777 -4.284) 14.476 5.961 ( 6.890 -6.890 -2.192) 9.988 6.395 ( 11.140 -11.140 8.337) 17.824 7.414 ( 10.192 -10.192 -9.696) 17.371======================= Grid point 46 (36/145) =======================q-point: (-0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( 2.587 -2.587 -0.595) 3.707 1.332 ( 4.577 -4.577 6.728) 9.337 2.738 ( 13.441 -13.441 -5.374) 19.753 5.767 ( 7.274 -7.274 -1.915) 10.464 6.189 ( 12.765 -12.765 4.706) 18.655 7.053 ( 11.611 -11.611 -6.558) 17.681======================= Grid point 47 (37/145) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( 4.558 -4.558 0.000) 6.446 1.239 ( 7.450 -7.450 0.000) 10.535 2.329 ( 17.477 -17.477 0.000) 24.716 5.581 ( 7.156 -7.156 0.000) 10.120 5.908 ( 12.985 -12.985 0.000) 18.364 6.735 ( 11.469 -11.469 0.000) 16.220======================= Grid point 52 (38/145) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -0.000 6.705) 6.705 0.929 ( 0.000 -0.000 6.705) 6.705 2.541 ( 0.000 -0.000 26.228) 26.228 5.960 ( 0.000 -0.000 17.912) 17.912 5.960 ( 0.000 -0.000 17.912) 17.912 6.630 ( 0.000 -0.000 13.393) 13.393======================= Grid point 53 (39/145) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -0.864 0.864 4.423) 4.589 1.060 ( -4.557 4.557 3.509) 7.338 2.842 ( -1.294 1.294 21.457) 21.534 6.147 ( 1.866 -1.866 17.629) 17.826 6.178 ( -0.419 0.419 17.443) 17.454 6.868 ( -5.931 5.931 13.820) 16.166======================= Grid point 54 (40/145) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( -0.943 0.943 2.542) 2.871 1.183 ( -3.035 3.035 1.103) 4.432 3.106 ( -1.999 1.999 16.364) 16.606 6.301 ( 2.193 -2.193 16.783) 17.067 6.380 ( 0.118 -0.118 15.625) 15.626 7.203 ( -8.545 8.545 12.296) 17.241======================= Grid point 55 (41/145) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.110 ( -0.430 0.430 1.434) 1.557 1.227 ( -0.264 0.264 0.199) 0.423 3.321 ( -1.934 1.934 12.106) 12.411 6.445 ( 2.031 -2.031 16.079) 16.333 6.534 ( 1.410 -1.410 13.041) 13.193 7.538 ( -8.634 8.634 9.030) 15.186======================= Grid point 56 (42/145) =======================q-point: ( 0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 0.393 -0.393 1.045) 1.183 1.213 ( 1.372 -1.372 0.215) 1.952 3.482 ( -1.046 1.046 8.920) 9.042 6.584 ( 2.161 -2.161 15.745) 16.039 6.619 ( 3.084 -3.084 10.188) 11.082 7.810 ( -7.128 7.128 4.839) 11.182======================= Grid point 57 (43/145) =======================q-point: ( 0.50 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.118 ( 1.214 -1.214 1.108) 2.043 1.183 ( 1.358 -1.358 0.867) 2.107 3.581 ( 0.419 -0.419 6.480) 6.507 6.629 ( 4.740 -4.740 7.366) 9.960 6.712 ( 2.843 -2.843 15.659) 16.166 7.982 ( -4.606 4.606 0.419) 6.528======================= Grid point 58 (44/145) =======================q-point: (-0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( 1.754 -1.754 1.275) 2.789 1.181 ( 0.100 -0.100 1.966) 1.971 3.614 ( 2.249 -2.249 4.380) 5.413 6.572 ( 6.085 -6.085 4.726) 9.817 6.815 ( 4.150 -4.150 15.415) 16.494 8.035 ( -1.489 1.489 -3.729) 4.282======================= Grid point 60 (45/145) =======================q-point: (-0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 1.876 -1.876 1.239) 2.928 1.227 ( -1.369 1.369 3.145) 3.693 3.576 ( 4.338 -4.338 2.369) 6.576 6.458 ( 6.995 -6.995 2.389) 10.177 6.873 ( 6.050 -6.050 14.451) 16.793 7.965 ( 1.881 -1.881 -7.048) 7.533======================= Grid point 61 (46/145) =======================q-point: (-0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( 1.684 -1.684 0.864) 2.533 1.312 ( -2.005 2.005 3.836) 4.770 3.463 ( 6.659 -6.659 0.446) 9.428 6.302 ( 7.506 -7.506 0.576) 10.630 6.862 ( 8.359 -8.359 12.034) 16.869 7.786 ( 5.180 -5.180 -8.515) 11.233======================= Grid point 62 (47/145) =======================q-point: (-0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.008 ( 1.522 -1.522 0.300) 2.173 1.398 ( -1.327 1.327 3.235) 3.740 3.272 ( 9.216 -9.216 -0.881) 13.064 6.121 ( 7.716 -7.716 -0.358) 10.918 6.752 ( 10.656 -10.656 7.117) 16.665 7.535 ( 8.097 -8.097 -6.363) 13.100======================= Grid point 63 (48/145) =======================q-point: (-0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( 1.779 -1.779 0.000) 2.516 1.430 ( 0.779 -0.779 0.000) 1.101 3.013 ( 11.790 -11.790 0.000) 16.673 5.935 ( 7.667 -7.667 0.000) 10.843 6.521 ( 12.291 -12.291 0.000) 17.383 7.274 ( 10.362 -10.362 0.000) 14.654======================= Grid point 70 (49/145) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( 0.000 -0.000 2.803) 2.803 1.040 ( 0.000 -0.000 2.803) 2.803 3.070 ( 0.000 -0.000 18.495) 18.495 6.380 ( 0.000 -0.000 17.043) 17.043 6.380 ( 0.000 -0.000 17.043) 17.043 6.964 ( 0.000 -0.000 14.389) 14.389======================= Grid point 71 (50/145) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.073 ( -0.710 0.710 1.307) 1.648 1.107 ( -3.228 3.228 0.616) 4.607 3.270 ( -0.277 0.277 14.811) 14.816 6.550 ( 1.859 -1.859 16.016) 16.230 6.571 ( 0.296 -0.296 15.337) 15.343 7.192 ( -4.772 4.772 13.050) 14.692======================= Grid point 72 (51/145) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( -0.992 0.992 0.395) 1.458 1.179 ( -2.769 2.769 -1.105) 4.068 3.435 ( -0.571 0.571 11.450) 11.478 6.688 ( 2.088 -2.088 15.610) 15.886 6.721 ( 1.275 -1.275 12.870) 12.996 7.466 ( -6.473 6.473 9.565) 13.240======================= Grid point 73 (52/145) =======================q-point: ( 0.44 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( -0.749 0.749 0.139) 1.069 1.207 ( -1.000 1.000 -1.579) 2.120 3.568 ( -0.573 0.573 8.588) 8.626 6.811 ( 2.758 -2.758 10.121) 10.847 6.826 ( 1.955 -1.955 15.729) 15.970 7.706 ( -6.258 6.258 4.935) 10.133======================= Grid point 74 (53/145) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( -0.089 0.089 0.322) 0.346 1.198 ( 0.106 -0.106 -1.123) 1.133 3.663 ( 0.057 -0.057 6.203) 6.204 6.829 ( 4.464 -4.464 7.394) 9.723 6.965 ( 2.228 -2.228 16.032) 16.339 7.869 ( -4.892 4.892 0.023) 6.918======================= Grid point 75 (54/145) =======================q-point: ( 0.56 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( 0.734 -0.734 0.609) 1.204 1.189 ( -0.191 0.191 -0.194) 0.333 3.709 ( 1.336 -1.336 4.171) 4.579 6.776 ( 6.074 -6.074 4.848) 9.864 7.093 ( 3.215 -3.215 15.937) 16.573 7.934 ( -2.786 2.786 -4.462) 5.952======================= Grid point 76 (55/145) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 1.431 -1.431 0.704) 2.142 1.212 ( -1.556 1.556 0.736) 2.320 3.695 ( 3.129 -3.129 2.370) 5.020 6.660 ( 7.312 -7.312 2.606) 10.664 7.179 ( 4.984 -4.984 14.415) 16.046 7.898 ( -0.282 0.282 -7.440) 7.451======================= Grid point 77 (56/145) =======================q-point: (-0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.089 ( 1.787 -1.787 0.467) 2.570 1.277 ( -2.883 2.883 1.059) 4.213 3.615 ( 5.257 -5.257 0.838) 7.482 6.497 ( 8.007 -8.007 0.878) 11.358 7.180 ( 7.295 -7.295 9.391) 13.950 7.786 ( 2.368 -2.368 -6.494) 7.307======================= Grid point 78 (57/145) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( 1.763 -1.763 0.000) 2.493 1.359 ( -3.038 3.038 0.000) 4.296 3.468 ( 7.461 -7.461 0.000) 10.552 6.309 ( 8.122 -8.122 0.000) 11.486 7.039 ( 9.361 -9.361 0.000) 13.239 7.654 ( 5.254 -5.254 0.000) 7.430======================= Grid point 87 (58/145) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 0.000 -0.000 0.124) 0.124 1.072 ( 0.000 -0.000 0.124) 0.124 3.427 ( 0.000 -0.000 11.913) 11.913 6.749 ( 0.000 -0.000 13.807) 13.807 6.749 ( 0.000 -0.000 13.807) 13.807 7.292 ( 0.000 -0.000 12.862) 12.862======================= Grid point 88 (59/145) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( -0.842 0.842 -0.588) 1.328 1.099 ( -2.381 2.381 -1.056) 3.529 3.552 ( -0.080 0.080 9.211) 9.212 6.892 ( 0.769 -0.769 11.522) 11.573 6.892 ( 0.739 -0.739 12.578) 12.622 7.470 ( -2.909 2.909 10.192) 10.991======================= Grid point 89 (60/145) =======================q-point: ( 0.44 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.098 ( -1.355 1.355 -0.691) 2.037 1.142 ( -2.418 2.418 -1.789) 3.860 3.651 ( -0.257 0.257 6.905) 6.915 6.981 ( 1.981 -1.981 8.927) 9.357 7.026 ( 0.370 -0.370 12.634) 12.645 7.646 ( -3.700 3.700 5.591) 7.658======================= Grid point 90 (61/145) =======================q-point: ( 0.50 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( -1.253 1.253 -0.372) 1.811 1.166 ( -1.329 1.329 -1.647) 2.499 3.727 ( -0.196 0.196 4.878) 4.885 7.007 ( 3.529 -3.529 6.320) 8.053 7.175 ( 0.186 -0.186 13.350) 13.353 7.767 ( -3.398 3.398 0.176) 4.809======================= Grid point 91 (62/145) =======================q-point: ( 0.56 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( -0.577 0.577 0.021) 0.816 1.172 ( -0.624 0.624 -0.939) 1.289 3.773 ( 0.426 -0.426 3.050) 3.109 6.963 ( 5.202 -5.202 3.864) 8.309 7.326 ( 0.986 -0.986 13.991) 14.060 7.808 ( -2.616 2.616 -5.180) 6.366======================= Grid point 92 (63/145) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( 0.392 -0.392 0.190) 0.586 1.183 ( -1.025 1.025 -0.187) 1.462 3.775 ( 1.674 -1.674 1.401) 2.751 6.854 ( 6.703 -6.703 1.689) 9.628 7.438 ( 3.368 -3.368 12.023) 12.932 7.779 ( -2.014 2.014 -7.851) 8.352======================= Grid point 93 (64/145) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.129 ( 1.289 -1.289 0.000) 1.824 1.220 ( -2.170 2.170 0.000) 3.069 3.724 ( 3.398 -3.398 0.000) 4.806 6.691 ( 7.717 -7.717 0.000) 10.913 7.403 ( 6.028 -6.028 0.000) 8.524 7.760 ( -0.685 0.685 0.000) 0.969======================= Grid point 104 (65/145) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( -0.000 0.000 -1.156) 1.156 1.057 ( -0.000 0.000 -1.156) 1.156 3.647 ( 0.000 -0.000 6.878) 6.878 7.026 ( 0.000 -0.000 9.432) 9.432 7.026 ( 0.000 -0.000 9.432) 9.432 7.558 ( 0.000 -0.000 9.417) 9.417======================= Grid point 105 (66/145) =======================q-point: ( 0.44 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( -1.079 1.079 -1.142) 1.906 1.067 ( -1.960 1.960 -1.411) 3.110 3.717 ( -0.115 0.115 4.900) 4.902 7.112 ( 1.025 -1.025 7.006) 7.154 7.137 ( -1.014 1.014 7.970) 8.098 7.667 ( -0.840 0.840 6.292) 6.403======================= Grid point 106 (67/145) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( -1.743 1.743 -0.702) 2.563 1.104 ( -2.246 2.246 -1.267) 3.420 3.769 ( -0.254 0.254 3.176) 3.197 7.141 ( 2.327 -2.327 4.520) 5.591 7.271 ( -2.525 2.525 7.613) 8.409 7.733 ( -0.433 0.433 1.881) 1.978======================= Grid point 107 (68/145) =======================q-point: ( 0.56 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.115 ( -1.613 1.613 -0.213) 2.291 1.137 ( -1.479 1.479 -0.670) 2.196 3.803 ( -0.129 0.129 1.556) 1.566 7.107 ( 3.859 -3.859 2.139) 5.861 7.434 ( -3.490 3.490 7.479) 8.961 7.726 ( 0.623 -0.623 -2.781) 2.917======================= Grid point 108 (69/145) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.144 ( -0.777 0.777 0.000) 1.098 1.160 ( -0.862 0.862 0.000) 1.219 3.809 ( 0.505 -0.505 0.000) 0.715 7.009 ( 5.427 -5.427 0.000) 7.675 7.585 ( -1.800 1.800 0.000) 2.546 7.655 ( 0.436 -0.436 0.000) 0.616======================= Grid point 123 (70/145) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( -0.000 0.000 -1.050) 1.050 1.028 ( -0.000 0.000 -1.050) 1.050 3.763 ( 0.000 -0.000 3.100) 3.100 7.194 ( 0.000 -0.000 4.723) 4.723 7.194 ( 0.000 -0.000 4.723) 4.723 7.730 ( 0.000 -0.000 4.914) 4.914======================= Grid point 124 (71/145) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.034 ( -1.258 1.258 -0.540) 1.860 1.041 ( -1.812 1.812 -0.628) 2.638 3.792 ( -0.163 0.163 1.522) 1.539 7.222 ( 1.128 -1.128 2.335) 2.828 7.264 ( -2.361 2.361 2.725) 4.310 7.766 ( 0.581 -0.581 2.104) 2.259======================= Grid point 125 (72/145) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( -1.908 1.908 0.000) 2.698 1.088 ( -2.207 2.207 0.000) 3.122 3.806 ( -0.274 0.274 0.000) 0.388 7.194 ( 2.426 -2.426 0.000) 3.431 7.366 ( -4.457 4.457 0.000) 6.303 7.751 ( 1.566 -1.566 0.000) 2.214======================= Grid point 143 (73/145) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( 0.000 -0.000 0.000) 0.000 1.015 ( 0.000 -0.000 0.000) 0.000 3.799 ( 0.000 -0.000 0.000) 0.000 7.250 ( 0.000 -0.000 0.000) 0.000 7.250 ( 0.000 -0.000 0.000) 0.000 7.788 ( 0.000 -0.000 0.000) 0.000======================= Grid point 304 (74/145) =======================q-point: ( 0.19 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.747 ( 0.000 2.579 9.703) 10.040 0.969 ( 0.000 14.740 7.339) 16.466 1.972 ( 0.000 11.557 27.873) 30.174 5.513 ( 0.000 -1.218 13.447) 13.502 5.655 ( 0.000 7.809 14.658) 16.609 6.483 ( 0.000 9.428 10.457) 14.079======================= Grid point 305 (75/145) =======================q-point: ( 0.25 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( -1.915 1.059 6.787) 7.131 1.155 ( 5.797 9.927 5.767) 12.861 2.446 ( -7.119 10.815 20.467) 24.219 5.682 ( -2.513 -0.195 13.338) 13.574 5.919 ( 3.332 9.533 15.167) 18.222 6.781 ( -6.423 11.082 12.038) 17.577======================= Grid point 306 (76/145) =======================q-point: ( 0.31 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( -1.809 -0.964 4.645) 5.077 1.222 ( 7.944 5.642 4.433) 10.704 2.852 ( -6.851 8.721 14.097) 17.936 5.872 ( -3.420 0.472 12.236) 12.714 6.150 ( 5.808 9.149 13.983) 17.691 7.158 ( -9.930 11.201 11.839) 19.085======================= Grid point 307 (77/145) =======================q-point: ( 0.38 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( -0.902 -2.382 3.419) 4.263 1.217 ( 8.095 2.832 2.808) 9.024 3.148 ( -4.262 6.278 9.914) 12.485 6.055 ( -2.935 0.655 10.891) 11.299 6.324 ( 7.447 7.409 11.830) 15.821 7.535 ( -10.238 9.744 9.751) 17.171======================= Grid point 308 (78/145) =======================q-point: ( 0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 0.163 -2.578 2.864) 3.857 1.174 ( 7.255 1.061 1.806) 7.551 3.342 ( -1.505 4.035 7.149) 8.346 6.211 ( -1.469 0.421 9.741) 9.860 6.428 ( 8.649 5.146 9.351) 13.738 7.844 ( -8.352 7.070 6.417) 12.685======================= Grid point 309 (79/145) =======================q-point: ( 0.50 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 0.928 -1.582 2.514) 3.112 1.124 ( 5.861 0.173 2.081) 6.222 3.453 ( 0.920 1.982 5.023) 5.478 6.327 ( 0.725 -0.071 8.516) 8.548 6.466 ( 9.319 2.858 7.307) 12.182 8.043 ( -5.215 3.685 2.527) 6.868======================= Grid point 310 (80/145) =======================q-point: (-0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 1.696 0.000 1.696) 2.398 1.100 ( 3.892 0.000 3.892) 5.505 3.489 ( 3.040 0.000 3.040) 4.300 6.379 ( 4.820 0.000 4.820) 6.817 6.464 ( 8.069 0.000 8.069) 11.412 8.111 ( -1.458 0.000 -1.458) 2.062======================= Grid point 322 (81/145) =======================q-point: ( 0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.940 ( 0.000 0.644 6.430) 6.462 1.096 ( 0.000 11.238 3.595) 11.799 2.591 ( 0.000 4.415 23.751) 24.158 5.882 ( 0.000 -4.470 16.940) 17.520 6.038 ( 0.000 6.383 17.073) 18.227 6.765 ( 0.000 9.572 13.042) 16.178======================= Grid point 323 (82/145) =======================q-point: ( 0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( -1.228 -0.200 4.451) 4.622 1.231 ( 1.713 7.924 1.130) 8.185 2.910 ( -2.406 4.678 18.208) 18.953 6.038 ( -1.585 -4.057 16.160) 16.736 6.293 ( 4.252 7.386 15.901) 18.040 7.077 ( -6.099 10.255 12.596) 17.350======================= Grid point 324 (83/145) =======================q-point: ( 0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( -1.090 -1.297 3.071) 3.508 1.273 ( 3.874 3.811 0.272) 5.441 3.181 ( -2.463 4.349 13.257) 14.168 6.200 ( -1.838 -3.313 15.002) 15.473 6.484 ( 7.329 6.606 13.824) 16.984 7.424 ( -8.898 9.411 10.301) 16.548======================= Grid point 325 (84/145) =======================q-point: ( 0.44 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( -0.409 -2.105 2.194) 3.068 1.251 ( 4.881 1.205 0.352) 5.040 3.383 ( -1.161 3.237 9.634) 10.229 6.353 ( -1.091 -2.862 13.852) 14.187 6.603 ( 9.303 4.799 11.526) 15.570 7.733 ( -8.644 7.479 6.725) 13.262======================= Grid point 326 (85/145) =======================q-point: ( 0.50 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.081 ( 0.211 -2.249 1.447) 2.683 1.209 ( 4.781 0.253 1.415) 4.993 3.513 ( 0.641 1.636 6.983) 7.201 6.479 ( 0.751 -2.878 12.068) 12.429 6.656 ( 10.254 2.649 10.136) 14.659 7.953 ( -6.493 4.764 2.603) 8.463======================= Grid point 327 (86/145) =======================q-point: ( 0.56 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 0.515 -1.625 1.045) 1.999 1.186 ( 3.838 0.439 2.901) 4.831 3.572 ( 2.595 -0.231 4.798) 5.460 6.529 ( 5.522 -2.448 7.216) 9.410 6.686 ( 8.297 -0.339 12.067) 14.648 8.056 ( -3.296 1.582 -1.534) 3.965======================= Grid point 328 (87/145) =======================q-point: (-0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( 1.361 -0.528 1.107) 1.832 1.202 ( 1.751 0.912 4.080) 4.533 3.559 ( 4.667 -2.222 2.734) 5.847 6.470 ( 9.326 -2.136 3.079) 10.051 6.728 ( 7.332 -3.346 13.251) 15.510 8.031 ( 0.417 -1.767 -5.272) 5.576======================= Grid point 329 (88/145) =======================q-point: (-0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( 2.458 0.551 0.883) 2.670 1.259 ( -0.328 0.685 5.001) 5.058 3.473 ( 6.986 -4.232 0.648) 8.194 6.345 ( 10.743 -2.272 0.720) 11.005 6.731 ( 8.895 -5.850 12.348) 16.304 7.883 ( 4.268 -4.997 -8.061) 10.400======================= Grid point 330 (89/145) =======================q-point: (-0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( 3.105 1.047 0.268) 3.288 1.331 ( -1.051 -0.775 5.282) 5.441 3.308 ( 9.829 -6.189 -1.302) 11.688 6.185 ( 11.623 -2.186 -0.727) 11.849 6.663 ( 11.178 -8.220 10.016) 17.112 7.631 ( 7.861 -7.804 -8.912) 14.217======================= Grid point 331 (90/145) =======================q-point: (-0.19 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.001 ( 3.762 0.692 -0.252) 3.834 1.375 ( -0.551 -3.593 4.041) 5.436 3.063 ( 13.532 -7.978 -2.251) 15.869 6.007 ( 12.455 -1.756 -1.077) 12.624 6.504 ( 13.408 -10.034 5.767) 17.712 7.320 ( 10.672 -9.904 -6.329) 15.876======================= Grid point 332 (91/145) =======================q-point: (-0.12 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( 4.958 -0.301 -0.000) 4.967 1.335 ( 1.186 -7.452 0.000) 7.546 2.756 ( 17.828 -9.368 -0.000) 20.139 5.830 ( 13.158 -0.947 -0.000) 13.192 6.245 ( 14.953 -10.620 -0.000) 18.340 7.018 ( 12.144 -11.083 -0.000) 16.441======================= Grid point 339 (92/145) =======================q-point: ( 0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 0.000 0.613 2.943) 3.006 1.146 ( 0.000 7.621 0.840) 7.667 3.083 ( 0.000 1.360 17.666) 17.718 6.290 ( 0.000 -5.807 17.065) 18.026 6.439 ( 0.000 4.795 16.254) 16.946 7.082 ( 0.000 8.299 13.267) 15.648======================= Grid point 340 (93/145) =======================q-point: ( 0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( -0.762 0.286 1.539) 1.740 1.229 ( 0.084 5.838 -0.888) 5.906 3.291 ( -0.629 1.750 13.748) 13.873 6.426 ( -1.007 -5.520 16.233) 17.175 6.653 ( 4.610 5.377 14.187) 15.857 7.359 ( -5.180 8.123 10.827) 14.493======================= Grid point 341 (94/145) =======================q-point: ( 0.44 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( -0.983 -0.578 0.439) 1.222 1.260 ( 1.786 3.286 -0.886) 3.843 3.463 ( -0.561 1.841 10.295) 10.474 6.564 ( -0.926 -4.837 15.270) 16.044 6.793 ( 7.820 4.492 12.138) 15.122 7.632 ( -7.263 6.910 6.939) 12.192======================= Grid point 342 (95/145) =======================q-point: ( 0.50 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( -1.069 -1.760 -0.271) 2.077 1.254 ( 3.356 2.111 0.224) 3.971 3.589 ( 0.227 1.192 7.496) 7.593 6.684 ( 0.831 -4.327 13.073) 13.795 6.871 ( 8.984 2.601 11.534) 14.849 7.844 ( -6.746 5.063 2.436) 8.780======================= Grid point 343 (96/145) =======================q-point: ( 0.56 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.092 ( -1.252 -2.322 -0.213) 2.647 1.244 ( 4.033 2.122 1.330) 4.747 3.660 ( 1.585 -0.133 5.219) 5.456 6.725 ( 5.888 -3.467 7.909) 10.452 6.939 ( 6.797 -0.487 13.976) 15.548 7.961 ( -4.635 2.713 -2.002) 5.732======================= Grid point 344 (97/145) =======================q-point: (-0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( -1.103 -1.825 0.404) 2.170 1.246 ( 3.233 2.484 1.931) 4.511 3.670 ( 3.392 -1.888 3.257) 5.067 6.660 ( 9.552 -3.384 4.039) 10.909 7.016 ( 6.058 -3.257 14.763) 16.287 7.969 ( -1.631 0.067 -5.750) 5.977======================= Grid point 345 (98/145) =======================q-point: (-0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( 0.526 -0.886 0.673) 1.230 1.278 ( 0.398 2.615 2.236) 3.464 3.611 ( 5.613 -3.819 1.515) 6.956 6.527 ( 11.140 -3.658 1.701) 11.848 7.051 ( 7.456 -5.713 12.946) 15.995 7.870 ( 1.779 -2.618 -7.777) 8.397======================= Grid point 346 (99/145) =======================q-point: (-0.25 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 2.293 -0.025 0.364) 2.322 1.344 ( -2.219 1.779 1.901) 3.421 3.482 ( 8.250 -5.669 0.183) 10.012 6.358 ( 11.906 -3.532 0.298) 12.422 6.996 ( 9.637 -8.057 7.969) 14.876 7.695 ( 5.210 -5.179 -6.146) 9.578======================= Grid point 347 (100/145) =======================q-point: (-0.19 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.034 ( 3.166 0.498 -0.000) 3.205 1.398 ( -2.697 -0.406 0.000) 2.727 3.290 ( 11.150 -7.139 -0.000) 13.239 6.176 ( 12.302 -2.872 -0.000) 12.633 6.811 ( 11.809 -9.639 -0.000) 15.244 7.499 ( 8.328 -7.694 -0.000) 11.338======================= Grid point 356 (101/145) =======================q-point: ( 0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 0.000 0.791 -0.008) 0.791 1.147 ( 0.000 5.541 -0.547) 5.568 3.430 ( 0.000 0.395 11.761) 11.768 6.673 ( 0.000 -5.249 14.950) 15.845 6.791 ( 0.000 3.470 13.219) 13.667 7.375 ( 0.000 5.912 11.081) 12.559======================= Grid point 357 (102/145) =======================q-point: ( 0.44 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.092 ( -1.230 0.280 -1.020) 1.622 1.205 ( 0.185 5.408 -0.967) 5.497 3.560 ( -0.155 0.715 9.004) 9.034 6.790 ( -0.602 -4.779 14.114) 14.913 6.954 ( 3.928 3.808 11.102) 12.377 7.576 ( -3.724 5.212 7.287) 9.702======================= Grid point 358 (103/145) =======================q-point: ( 0.50 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( -2.113 -0.950 -1.334) 2.674 1.243 ( 1.961 4.687 -0.534) 5.109 3.663 ( -0.047 0.746 6.581) 6.623 6.895 ( 1.186 -3.893 11.757) 12.441 7.064 ( 5.249 2.563 11.064) 12.511 7.744 ( -5.131 4.083 2.429) 6.992======================= Grid point 359 (104/145) =======================q-point: ( 0.56 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( -2.502 -2.104 -0.976) 3.411 1.260 ( 3.591 4.277 0.159) 5.587 3.731 ( 0.585 0.130 4.480) 4.520 6.925 ( 5.869 -3.019 7.052) 9.658 7.172 ( 3.606 -0.051 13.569) 14.041 7.843 ( -4.656 2.769 -2.583) 6.001======================= Grid point 360 (105/145) =======================q-point: (-0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( -2.688 -2.335 -0.282) 3.571 1.267 ( 4.243 4.064 0.587) 5.904 3.754 ( 1.833 -1.112 2.664) 3.419 6.859 ( 9.091 -3.405 3.630) 10.364 7.283 ( 3.698 -2.511 14.080) 14.773 7.858 ( -3.055 1.362 -6.607) 7.405======================= Grid point 362 (106/145) =======================q-point: (-0.31 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.089 ( -2.134 -1.807 0.154) 2.800 1.275 ( 3.123 3.921 0.609) 5.050 3.722 ( 3.660 -2.736 1.118) 4.705 6.724 ( 10.823 -4.067 1.376) 11.643 7.334 ( 5.549 -5.189 10.206) 12.723 7.804 ( -0.872 -0.035 -6.765) 6.821======================= Grid point 363 (107/145) =======================q-point: (-0.25 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.087 ( 0.209 -0.989 0.000) 1.011 1.305 ( -0.107 3.374 -0.000) 3.376 3.629 ( 5.925 -4.398 -0.000) 7.379 6.548 ( 11.686 -4.191 -0.000) 12.414 7.244 ( 7.736 -7.244 -0.000) 10.598 7.741 ( 2.012 -2.194 0.000) 2.977======================= Grid point 374 (108/145) =======================q-point: ( 0.44 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( -0.000 0.358 -1.462) 1.505 1.128 ( 0.000 5.348 -1.037) 5.448 3.649 ( 0.000 0.241 6.917) 6.921 6.985 ( 0.000 -3.023 11.158) 11.560 7.057 ( 0.000 2.541 9.056) 9.406 7.596 ( 0.000 2.813 7.493) 8.003======================= Grid point 375 (109/145) =======================q-point: ( 0.50 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( -1.935 -0.237 -1.524) 2.475 1.183 ( 0.724 6.266 -0.857) 6.366 3.723 ( -0.099 0.443 4.918) 4.938 7.072 ( 1.604 -2.093 9.123) 9.497 7.181 ( 0.275 2.646 8.158) 8.581 7.700 ( -1.744 1.745 3.250) 4.080======================= Grid point 376 (110/145) =======================q-point: ( 0.56 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( -2.948 -1.249 -1.019) 3.360 1.232 ( 2.384 6.116 -0.410) 6.577 3.777 ( 0.005 0.337 3.109) 3.128 7.094 ( 5.450 -1.616 5.158) 7.675 7.323 ( -1.336 1.758 10.087) 10.326 7.747 ( -2.159 0.753 -1.930) 2.992======================= Grid point 377 (111/145) =======================q-point: ( 0.62 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -3.185 -2.072 -0.381) 3.819 1.261 ( 3.816 5.516 -0.013) 6.707 3.801 ( 0.614 -0.300 1.459) 1.611 7.032 ( 8.039 -2.458 2.168) 8.682 7.478 ( -0.448 -0.031 11.447) 11.456 7.723 ( -2.159 0.577 -7.283) 7.618======================= Grid point 378 (112/145) =======================q-point: (-0.31 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.081 ( -3.138 -2.229 0.000) 3.849 1.273 ( 4.338 4.756 -0.000) 6.438 3.786 ( 1.864 -1.417 -0.000) 2.342 6.902 ( 9.777 -3.532 -0.000) 10.395 7.523 ( 3.969 -4.618 0.000) 6.089 7.708 ( -3.550 2.536 0.000) 4.363======================= Grid point 391 (113/145) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( -0.000 0.011 -1.157) 1.157 1.103 ( 0.000 5.754 -0.891) 5.823 3.766 ( 0.000 0.287 3.145) 3.158 7.191 ( 0.000 -0.229 6.037) 6.041 7.218 ( 0.000 1.994 4.533) 4.952 7.728 ( 0.000 -0.183 3.612) 3.617======================= Grid point 392 (114/145) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.030 ( -2.223 -0.388 -0.616) 2.339 1.167 ( 0.931 6.898 -0.404) 6.972 3.799 ( -0.123 0.394 1.544) 1.598 7.210 ( 4.674 0.036 2.721) 5.408 7.331 ( -4.768 3.144 3.766) 6.841 7.740 ( 0.386 -1.603 0.504) 1.725======================= Grid point 393 (115/145) =======================q-point: (-0.38 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -3.163 -1.240 0.000) 3.397 1.226 ( 2.492 6.612 -0.000) 7.066 3.813 ( -0.010 0.233 -0.000) 0.234 7.153 ( 6.559 -1.091 -0.000) 6.649 7.472 ( -6.085 4.337 0.000) 7.472 7.698 ( 1.622 -2.876 0.000) 3.302======================= Grid point 410 (116/145) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( -0.000 -0.050 0.000) 0.050 1.091 ( 0.000 5.935 0.000) 5.935 3.803 ( 0.000 0.317 0.000) 0.317 7.264 ( 0.000 1.156 0.000) 1.156 7.271 ( 0.000 1.781 0.000) 1.781 7.770 ( -0.000 -1.532 0.000) 1.532======================= Grid point 608 (117/145) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( 0.000 -0.563 3.385) 3.432 1.322 ( 0.000 5.932 -1.699) 6.170 3.149 ( 0.000 4.451 14.986) 15.633 6.177 ( 0.000 -2.828 15.648) 15.901 6.596 ( 0.000 8.165 14.276) 16.446 7.297 ( 0.000 9.140 11.055) 14.344======================= Grid point 609 (118/145) =======================q-point: ( 0.44 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( -0.139 -0.940 2.228) 2.422 1.336 ( 1.989 2.605 -1.931) 3.804 3.362 ( -0.526 4.204 11.356) 12.120 6.336 ( -0.383 -1.647 14.924) 15.019 6.809 ( 6.250 7.478 12.058) 15.504 7.546 ( -5.697 7.301 8.107) 12.308======================= Grid point 610 (119/145) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.085 ( 0.106 -1.081 0.740) 1.315 1.307 ( 3.116 0.420 -0.182) 3.149 3.524 ( 0.278 3.284 8.196) 8.834 6.494 ( 0.481 -0.873 14.004) 14.039 6.915 ( 10.520 5.604 9.942) 15.522 7.777 ( -7.716 5.160 4.281) 10.222======================= Grid point 611 (120/145) =======================q-point: ( 0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 0.076 -0.819 -0.477) 0.951 1.280 ( 3.506 -0.197 2.146) 4.115 3.625 ( 1.737 1.788 5.640) 6.167 6.625 ( 2.763 -0.517 12.140) 12.461 6.940 ( 12.122 3.118 8.883) 15.349 7.937 ( -6.531 2.695 0.208) 7.068======================= Grid point 612 (121/145) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1034Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( -0.425 0.000 -0.425) 0.601 1.271 ( 3.341 0.000 3.341) 4.726 3.658 ( 3.532 0.000 3.532) 4.995 6.683 ( 7.539 0.000 7.539) 10.662 6.934 ( 10.556 -0.000 10.556) 14.928 7.994 ( -3.585 0.000 -3.585) 5.070======================= Grid point 626 (122/145) =======================q-point: ( 0.44 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 0.000 0.029 0.052) 0.060 1.282 ( 0.000 4.812 -1.222) 4.965 3.456 ( 0.000 2.007 10.815) 11.000 6.553 ( 0.000 -4.109 15.741) 16.268 6.907 ( 0.000 6.068 11.694) 13.175 7.526 ( 0.000 6.326 8.070) 10.254======================= Grid point 627 (123/145) =======================q-point: ( 0.50 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.088 ( -0.466 -0.573 -1.294) 1.490 1.313 ( 1.359 3.115 0.093) 3.399 3.592 ( 0.039 2.005 7.971) 8.219 6.695 ( 0.230 -2.824 15.016) 15.281 7.065 ( 5.753 5.383 9.478) 12.325 7.693 ( -4.688 4.385 4.174) 7.657======================= Grid point 628 (124/145) =======================q-point: ( 0.56 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( -0.760 -1.113 -1.574) 2.072 1.329 ( 2.738 2.144 1.459) 3.771 3.688 ( 0.718 1.315 5.493) 5.694 6.823 ( 2.415 -1.962 13.008) 13.375 7.134 ( 8.659 3.274 8.795) 12.769 7.826 ( -6.207 2.694 -0.219) 6.770======================= Grid point 629 (125/145) =======================q-point: ( 0.62 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( -1.194 -0.950 -0.925) 1.784 1.335 ( 3.548 1.743 2.055) 4.455 3.733 ( 1.955 0.033 3.451) 3.966 6.874 ( 7.583 -1.141 7.961) 11.054 7.171 ( 7.371 -0.008 10.996) 13.238 7.889 ( -4.929 1.029 -4.247) 6.588======================= Grid point 630 (126/145) =======================q-point: (-0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -1.736 -0.252 -0.198) 1.766 1.336 ( 3.441 1.499 1.949) 4.229 3.722 ( 3.709 -1.516 1.806) 4.395 6.808 ( 11.981 -0.796 3.268) 12.444 7.213 ( 6.299 -3.249 11.891) 13.843 7.867 ( -2.114 -0.656 -6.765) 7.118======================= Grid point 631 (127/145) =======================q-point: (-0.25 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( -1.387 0.287 0.066) 1.418 1.338 ( 1.851 1.014 1.296) 2.477 3.652 ( 5.974 -2.948 0.580) 6.687 6.668 ( 13.842 -0.608 0.907) 13.885 7.201 ( 7.546 -5.850 7.975) 12.441 7.775 ( 1.393 -2.397 -5.686) 6.326======================= Grid point 632 (128/145) =======================q-point: (-0.19 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( 0.431 0.586 -0.000) 0.727 1.346 ( -0.816 -0.360 0.000) 0.892 3.527 ( 8.657 -3.897 -0.000) 9.493 6.500 ( 14.602 0.185 -0.000) 14.603 7.068 ( 9.721 -7.341 -0.000) 12.181 7.659 ( 5.008 -4.662 -0.000) 6.842======================= Grid point 643 (129/145) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( -0.000 -0.092 -1.921) 1.923 1.268 ( 0.000 5.603 -0.244) 5.608 3.662 ( 0.000 0.965 6.658) 6.728 6.906 ( 0.000 -3.176 13.704) 14.067 7.142 ( 0.000 4.533 8.049) 9.237 7.670 ( 0.000 3.066 4.008) 5.046======================= Grid point 644 (130/145) =======================q-point: ( 0.56 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( -0.935 -0.638 -1.675) 2.021 1.323 ( 1.472 4.894 0.428) 5.129 3.739 ( 0.123 0.872 4.510) 4.596 7.023 ( 2.082 -1.866 11.951) 12.274 7.258 ( 2.868 3.749 6.980) 8.426 7.739 ( -3.166 1.346 -0.276) 3.451======================= Grid point 645 (131/145) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( -1.367 -0.974 -0.893) 1.901 1.357 ( 2.948 4.002 0.796) 5.034 3.784 ( 0.713 0.220 2.652) 2.755 7.065 ( 7.529 -0.797 6.702) 10.111 7.353 ( 2.212 0.808 9.907) 10.183 7.765 ( -4.282 0.623 -4.919) 6.552======================= Grid point 646 (132/145) =======================q-point: (-0.31 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( -1.771 -0.816 -0.242) 1.965 1.368 ( 3.768 3.104 0.682) 4.929 3.787 ( 1.905 -0.863 1.132) 2.378 6.992 ( 11.363 -0.845 2.308) 11.626 7.437 ( 3.080 -2.995 9.970) 10.856 7.746 ( -3.845 0.988 -7.009) 8.056======================= Grid point 647 (133/145) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( -2.133 -0.308 0.000) 2.155 1.359 ( 3.517 2.160 -0.000) 4.128 3.744 ( 3.716 -2.050 -0.000) 4.244 6.846 ( 13.106 -1.112 -0.000) 13.153 7.399 ( 5.302 -5.634 0.000) 7.736 7.744 ( -1.789 0.423 0.000) 1.838======================= Grid point 660 (134/145) =======================q-point: ( 0.56 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( -0.000 -0.211 -1.244) 1.262 1.262 ( -0.000 6.801 -0.277) 6.807 3.776 ( -0.000 0.561 3.091) 3.141 7.182 ( 0.000 -0.543 9.014) 9.030 7.285 ( -0.000 3.594 4.008) 5.383 7.720 ( -0.000 -0.524 0.435) 0.681======================= Grid point 661 (135/145) =======================q-point: ( 0.62 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.020 ( -1.116 -0.470 -0.547) 1.328 1.329 ( 1.584 6.076 0.073) 6.280 3.809 ( 0.097 0.392 1.435) 1.490 7.219 ( 7.213 0.608 4.028) 8.283 7.407 ( -4.911 3.122 5.047) 7.703 7.694 ( -0.388 -2.152 -2.614) 3.408======================= Grid point 662 (136/145) =======================q-point: (-0.31 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( -1.512 -0.814 0.000) 1.717 1.366 ( 3.048 4.713 -0.000) 5.613 3.815 ( 0.672 -0.130 -0.000) 0.685 7.141 ( 10.060 -0.012 -0.000) 10.060 7.553 ( -4.027 1.260 0.000) 4.219 7.629 ( -0.456 -1.694 0.000) 1.754======================= Grid point 679 (137/145) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 589Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( -0.000 -0.149 0.000) 0.149 1.258 ( 0.000 7.267 0.000) 7.267 3.812 ( 0.000 0.454 0.000) 0.454 7.299 ( 0.000 1.633 0.000) 1.633 7.331 ( 0.000 3.209 0.000) 3.209 7.717 ( -0.000 -2.852 0.000) 2.852======================= Grid point 913 (138/145) =======================q-point: ( 0.56 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -0.000 -0.548 -2.002) 2.076 1.362 ( -0.000 2.030 1.534) 2.544 3.696 ( -0.000 1.833 5.543) 5.838 6.850 ( 0.000 -1.393 14.546) 14.612 7.264 ( 0.000 5.606 6.696) 8.733 7.729 ( -0.000 1.680 0.814) 1.867======================= Grid point 914 (139/145) =======================q-point: ( 0.62 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.032 ( -0.312 -0.387 -1.504) 1.584 1.395 ( 1.340 0.956 2.277) 2.810 3.763 ( 0.607 1.101 3.402) 3.627 6.991 ( 2.316 -0.718 12.848) 13.075 7.352 ( 6.294 3.985 5.293) 9.139 7.757 ( -4.957 0.134 -2.857) 5.723======================= Grid point 915 (140/145) =======================q-point: (-0.31 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -0.755 0.000 -0.754) 1.067 1.406 ( 2.168 0.000 2.168) 3.066 3.786 ( 1.743 0.000 1.743) 2.465 7.056 ( 7.854 0.000 7.854) 11.107 7.362 ( 6.676 0.000 6.676) 9.441 7.773 ( -5.569 0.000 -5.569) 7.876======================= Grid point 931 (141/145) =======================q-point: ( 0.62 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.019 ( -0.000 -0.341 -1.043) 1.097 1.394 ( -0.000 3.870 0.903) 3.974 3.792 ( -0.000 0.692 2.610) 2.701 7.166 ( 0.000 -0.763 11.523) 11.548 7.383 ( -0.000 4.498 3.260) 5.555 7.700 ( -0.000 -1.238 -2.974) 3.221======================= Grid point 932 (142/145) =======================q-point: ( 0.69 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -0.443 -0.217 -0.369) 0.616 1.432 ( 1.453 2.339 0.791) 2.865 3.816 ( 0.552 0.162 1.077) 1.221 7.232 ( 7.647 0.344 6.065) 9.767 7.468 ( -0.687 1.690 5.069) 5.388 7.648 ( -3.193 -1.381 -5.754) 6.723======================= Grid point 933 (143/145) =======================q-point: (-0.25 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.015 ( -0.881 -0.056 0.000) 0.883 1.433 ( 2.286 0.660 -0.000) 2.379 3.807 ( 1.681 -0.532 -0.000) 1.763 7.149 ( 11.950 0.620 -0.000) 11.966 7.491 ( 2.240 -4.405 0.000) 4.942 7.659 ( -5.118 2.164 0.000) 5.557======================= Grid point 948 (144/145) =======================q-point: (-0.31 -0.50 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.008 ( -0.000 -0.158 0.000) 0.158 1.404 ( 0.000 4.591 0.000) 4.591 3.822 ( 0.000 0.324 0.000) 0.324 7.334 ( 0.000 1.154 0.000) 1.154 7.417 ( 0.000 3.866 0.000) 3.866 7.639 ( -0.000 -3.611 0.000) 3.611======================= Grid point 1216 (145/145) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 2.11e-04 Number of triplets: 299Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( 0.000 -0.000 0.000) 0.000 1.460 ( 0.000 -0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 -0.000 0.000) 0.000 7.486 ( 0.000 -0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000=================== 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 3/24576 10.0 109.740 109.740 109.740 -0.000 -0.000 0.000 3/24576 20.0 92.782 92.782 92.782 -0.000 -0.000 0.000 3/24576 30.0 68.643 68.643 68.643 -0.000 -0.000 0.000 3/24576 40.0 49.636 49.636 49.636 -0.000 -0.000 0.000 3/24576 50.0 35.321 35.321 35.321 -0.000 -0.000 0.000 3/24576 60.0 25.753 25.753 25.753 -0.000 -0.000 0.000 3/24576 70.0 19.569 19.569 19.569 -0.000 0.000 0.000 3/24576 80.0 15.498 15.498 15.498 -0.000 0.000 0.000 3/24576 90.0 12.719 12.719 12.719 -0.000 0.000 0.000 3/24576 100.0 10.746 10.746 10.746 -0.000 0.000 0.000 3/24576 110.0 9.292 9.292 9.292 -0.000 0.000 0.000 3/24576 120.0 8.184 8.184 8.184 -0.000 0.000 0.000 3/24576 130.0 7.316 7.316 7.316 -0.000 0.000 0.000 3/24576 140.0 6.619 6.619 6.619 -0.000 0.000 0.000 3/24576 150.0 6.047 6.047 6.047 -0.000 0.000 0.000 3/24576 160.0 5.570 5.570 5.570 -0.000 0.000 0.000 3/24576 170.0 5.166 5.166 5.166 -0.000 0.000 0.000 3/24576 180.0 4.819 4.819 4.819 -0.000 0.000 0.000 3/24576 190.0 4.518 4.518 4.518 -0.000 0.000 0.000 3/24576 200.0 4.254 4.254 4.254 -0.000 0.000 0.000 3/24576 210.0 4.020 4.020 4.020 -0.000 0.000 0.000 3/24576 220.0 3.812 3.812 3.812 -0.000 0.000 0.000 3/24576 230.0 3.626 3.626 3.626 -0.000 0.000 0.000 3/24576 240.0 3.457 3.457 3.457 -0.000 0.000 0.000 3/24576 250.0 3.305 3.305 3.305 -0.000 0.000 0.000 3/24576 260.0 3.165 3.165 3.165 -0.000 0.000 0.000 3/24576 270.0 3.038 3.038 3.038 -0.000 0.000 0.000 3/24576 280.0 2.920 2.920 2.920 -0.000 0.000 0.000 3/24576 290.0 2.812 2.812 2.812 -0.000 0.000 0.000 3/24576 300.0 2.712 2.712 2.712 -0.000 0.000 0.000 3/24576 310.0 2.619 2.619 2.619 -0.000 0.000 0.000 3/24576 320.0 2.532 2.532 2.532 -0.000 0.000 0.000 3/24576 330.0 2.451 2.451 2.451 -0.000 0.000 0.000 3/24576 340.0 2.375 2.375 2.375 -0.000 0.000 0.000 3/24576 350.0 2.304 2.304 2.304 -0.000 0.000 0.000 3/24576 360.0 2.237 2.237 2.237 -0.000 0.000 0.000 3/24576 370.0 2.174 2.174 2.174 -0.000 0.000 0.000 3/24576 380.0 2.115 2.115 2.115 -0.000 0.000 0.000 3/24576 390.0 2.059 2.059 2.059 -0.000 0.000 0.000 3/24576 400.0 2.006 2.006 2.006 -0.000 0.000 0.000 3/24576 410.0 1.955 1.955 1.955 -0.000 0.000 0.000 3/24576 420.0 1.907 1.907 1.907 -0.000 0.000 0.000 3/24576 430.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/24576 440.0 1.818 1.818 1.818 -0.000 0.000 0.000 3/24576 450.0 1.777 1.777 1.777 -0.000 0.000 0.000 3/24576 460.0 1.737 1.737 1.737 -0.000 0.000 0.000 3/24576 470.0 1.699 1.699 1.699 -0.000 0.000 0.000 3/24576 480.0 1.663 1.663 1.663 -0.000 0.000 0.000 3/24576 490.0 1.629 1.629 1.629 -0.000 0.000 0.000 3/24576 500.0 1.595 1.595 1.595 -0.000 0.000 0.000 3/24576 510.0 1.564 1.564 1.564 -0.000 0.000 0.000 3/24576 520.0 1.533 1.533 1.533 -0.000 0.000 0.000 3/24576 530.0 1.504 1.504 1.504 -0.000 0.000 0.000 3/24576 540.0 1.475 1.475 1.475 -0.000 0.000 0.000 3/24576 550.0 1.448 1.448 1.448 -0.000 0.000 0.000 3/24576 560.0 1.422 1.422 1.422 -0.000 0.000 0.000 3/24576 570.0 1.397 1.397 1.397 -0.000 0.000 0.000 3/24576 580.0 1.372 1.372 1.372 -0.000 0.000 0.000 3/24576 590.0 1.349 1.349 1.349 -0.000 0.000 0.000 3/24576 600.0 1.326 1.326 1.326 -0.000 0.000 0.000 3/24576 610.0 1.304 1.304 1.304 -0.000 0.000 0.000 3/24576 620.0 1.283 1.283 1.283 -0.000 0.000 0.000 3/24576 630.0 1.262 1.262 1.262 -0.000 0.000 0.000 3/24576 640.0 1.243 1.243 1.243 -0.000 0.000 0.000 3/24576 650.0 1.223 1.223 1.223 -0.000 0.000 0.000 3/24576 660.0 1.205 1.205 1.205 -0.000 0.000 0.000 3/24576 670.0 1.187 1.187 1.187 -0.000 0.000 0.000 3/24576 680.0 1.169 1.169 1.169 -0.000 0.000 0.000 3/24576 690.0 1.152 1.152 1.152 -0.000 0.000 0.000 3/24576 700.0 1.135 1.135 1.135 -0.000 0.000 0.000 3/24576 710.0 1.119 1.119 1.119 -0.000 0.000 0.000 3/24576 720.0 1.104 1.104 1.104 -0.000 0.000 0.000 3/24576 730.0 1.088 1.088 1.088 -0.000 0.000 0.000 3/24576 740.0 1.074 1.074 1.074 -0.000 0.000 0.000 3/24576 750.0 1.059 1.059 1.059 -0.000 0.000 0.000 3/24576 760.0 1.045 1.045 1.045 -0.000 0.000 0.000 3/24576 770.0 1.032 1.032 1.032 -0.000 0.000 0.000 3/24576 780.0 1.018 1.018 1.018 -0.000 0.000 0.000 3/24576 790.0 1.005 1.005 1.005 -0.000 0.000 0.000 3/24576 800.0 0.993 0.993 0.993 -0.000 0.000 0.000 3/24576 810.0 0.981 0.981 0.981 -0.000 0.000 0.000 3/24576 820.0 0.969 0.969 0.969 -0.000 0.000 0.000 3/24576 830.0 0.957 0.957 0.957 -0.000 0.000 0.000 3/24576 840.0 0.945 0.945 0.945 -0.000 0.000 0.000 3/24576 850.0 0.934 0.934 0.934 -0.000 0.000 0.000 3/24576 860.0 0.923 0.923 0.923 -0.000 0.000 0.000 3/24576 870.0 0.913 0.913 0.913 -0.000 0.000 0.000 3/24576 880.0 0.902 0.902 0.902 -0.000 0.000 0.000 3/24576 890.0 0.892 0.892 0.892 -0.000 0.000 0.000 3/24576 900.0 0.882 0.882 0.882 -0.000 0.000 0.000 3/24576 910.0 0.873 0.873 0.873 -0.000 0.000 0.000 3/24576 920.0 0.863 0.863 0.863 -0.000 0.000 0.000 3/24576 930.0 0.854 0.854 0.854 -0.000 0.000 0.000 3/24576 940.0 0.845 0.845 0.845 -0.000 0.000 0.000 3/24576 950.0 0.836 0.836 0.836 -0.000 0.000 0.000 3/24576 960.0 0.827 0.827 0.827 -0.000 0.000 0.000 3/24576 970.0 0.819 0.819 0.819 -0.000 0.000 0.000 3/24576 980.0 0.810 0.810 0.810 -0.000 0.000 0.000 3/24576 990.0 0.802 0.802 0.802 -0.000 0.000 0.000 3/24576 1000.0 0.794 0.794 0.794 -0.000 0.000 0.000 3/24576Thermal conductivity related properties were written into "kappa-m161616.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:13:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|