# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/0cfbf688-6220-440e-8997-873a9bf5962f/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 KF / Fm-3m (225) / materials id 463](https://mdr.nims.go.jp/datasets/d16940fd-85c9-401e-b13b-b52ffc5f8f9d) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:31:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.684118995000000 2.684118995000000 b 2.684118995000000 0.000000000000000 2.684118995000000 c 2.684118995000000 2.684118995000000 0.000000000000000Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 *2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.368237990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.368237990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.368237990000000Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 3 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 6 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 7 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 10.736475980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.736475980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.736475980000000Atomic positions (fractional): *1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 *33 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 34 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 35 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 36 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 37 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 38 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 39 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 40 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 41 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 2 42 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 2 43 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 2 44 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 2 45 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 2 46 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 2 47 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 2 48 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 2 49 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 2 50 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 2 51 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 2 52 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 2 53 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 2 54 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 2 55 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 2 56 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 2 57 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 2 58 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 2 59 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 2 60 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 2 61 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 2 62 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 2 63 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 2 64 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.0006396 0.0000000 0.0000000 0.0000000 2.0006396 0.0000000 0.0000000 0.0000000 2.0006396-------------------------- Born effective charges -------------------------- 1 F -1.1410513 0.0000000 0.0000000 0.0000000 -1.1410513 0.0000000 0.0000000 0.0000000 -1.1410513 2 K 1.1410513 0.0000000 0.0000000 0.0000000 1.1410513 0.0000000 0.0000000 0.0000000 1.1410513----------------------------------------------------------------------------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: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:31:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:31:51]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.684118995000000 2.684118995000000 b 2.684118995000000 0.000000000000000 2.684118995000000 c 2.684118995000000 2.684118995000000 0.000000000000000Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098-------------------------------- supercell ---------------------------------Lattice vectors: a 10.736475980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.736475980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.736475980000000Atomic positions (fractional): 1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 33 38 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 33 39 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 33 40 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 33 41 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 33 42 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 33 43 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 33 44 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 33 45 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 33 46 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 33 47 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 33 48 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 33 49 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 33 50 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 33 51 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 33 52 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 33 53 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 33 54 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 33 55 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 33 56 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 33 57 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 33 58 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 33 59 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 33 60 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 33 61 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 33 62 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 33 63 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 33 64 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.0006396 0.0000000 0.0000000 0.0000000 2.0006396 0.0000000 0.0000000 0.0000000 2.0006396-------------------------- Born effective charges -------------------------- 1 F -1.1410513 0.0000000 0.0000000 0.0000000 -1.1410513 0.0000000 0.0000000 0.0000000 -1.1410513 2 K 1.1410513 0.0000000 0.0000000 0.0000000 1.1410513 0.0000000 0.0000000 0.0000000 1.1410513----------------------------------------------------------------------------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: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:31:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:31:53]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.684118995000000 2.684118995000000 b 2.684118995000000 0.000000000000000 2.684118995000000 c 2.684118995000000 2.684118995000000 0.000000000000000Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098-------------------------------- supercell ---------------------------------Lattice vectors: a 10.736475980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.736475980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.736475980000000Atomic positions (fractional): 1 F 0.25000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.75000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.25000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.75000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.25000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.75000000000000 0.00000000000000 0.50000000000000 18.998 > 1 7 F 0.25000000000000 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.75000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 10 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 11 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 12 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 13 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 14 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 15 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 16 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 17 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 1 18 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 1 19 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 1 20 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 1 21 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 22 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 23 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 24 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 25 F 0.00000000000000 0.25000000000000 0.00000000000000 18.998 > 1 26 F 0.50000000000000 0.25000000000000 0.00000000000000 18.998 > 1 27 F 0.00000000000000 0.75000000000000 0.00000000000000 18.998 > 1 28 F 0.50000000000000 0.75000000000000 0.00000000000000 18.998 > 1 29 F 0.00000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.50000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.00000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.50000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 33 34 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 33 35 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 33 36 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 33 37 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 33 38 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 33 39 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 33 40 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 33 41 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 33 42 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 33 43 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 33 44 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 33 45 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 33 46 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 33 47 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 33 48 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 33 49 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 33 50 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 33 51 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 33 52 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 33 53 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 33 54 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 33 55 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 33 56 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 33 57 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 33 58 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 33 59 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 33 60 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 33 61 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 33 62 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 33 63 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 33 64 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.0006396 0.0000000 0.0000000 0.0000000 2.0006396 0.0000000 0.0000000 0.0000000 2.0006396-------------------------- Born effective charges -------------------------- 1 F -1.1410513 0.0000000 0.0000000 0.0000000 -1.1410513 0.0000000 0.0000000 0.0000000 -1.1410513 2 K 1.1410513 0.0000000 0.0000000 0.0000000 1.1410513 0.0000000 0.0000000 0.0000000 1.1410513----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 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: 1.23, Number of G-points: 307, Lambda: 0.18Running 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: 0.00e+00 1.64e-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 5.617 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.617 ( 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: 0.00e+00 1.64e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( -17.270 17.270 17.270) 29.913 0.608 ( -17.270 17.270 17.270) 29.913 0.938 ( -26.721 26.721 26.721) 46.283 5.596 ( 1.178 -1.178 -1.178) 2.040 5.596 ( 1.178 -1.178 -1.178) 2.040 9.425 ( 2.743 -2.743 -2.743) 4.751======================= Grid point 2 (3/145) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( -16.687 16.687 16.687) 28.903 1.202 ( -16.687 16.687 16.687) 28.903 1.862 ( -26.158 26.158 26.158) 45.308 5.539 ( 1.963 -1.963 -1.963) 3.399 5.539 ( 1.963 -1.963 -1.963) 3.399 9.286 ( 5.125 -5.125 -5.125) 8.876======================= Grid point 3 (4/145) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( -15.659 15.659 15.659) 27.122 1.768 ( -15.659 15.659 15.659) 27.122 2.760 ( -25.168 25.168 25.168) 43.592 5.465 ( 2.230 -2.230 -2.230) 3.862 5.465 ( 2.230 -2.230 -2.230) 3.862 9.074 ( 6.973 -6.973 -6.973) 12.077======================= Grid point 4 (5/145) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.290 ( -14.126 14.126 14.126) 24.467 2.290 ( -14.126 14.126 14.126) 24.467 3.614 ( -23.663 23.663 23.663) 40.985 5.387 ( 2.172 -2.172 -2.172) 3.762 5.387 ( 2.172 -2.172 -2.172) 3.762 8.805 ( 8.335 -8.335 -8.335) 14.436======================= Grid point 5 (6/145) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.748 ( -12.005 12.005 12.005) 20.793 2.748 ( -12.005 12.005 12.005) 20.793 4.405 ( -21.456 21.456 21.456) 37.162 5.313 ( 2.059 -2.059 -2.059) 3.567 5.313 ( 2.059 -2.059 -2.059) 3.567 8.496 ( 9.284 -9.284 -9.284) 16.080======================= Grid point 6 (7/145) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.119 ( -9.097 9.097 9.097) 15.756 3.119 ( -9.097 9.097 9.097) 15.756 5.099 ( -18.010 18.010 18.010) 31.194 5.244 ( 1.894 -1.894 -1.894) 3.280 5.244 ( 1.894 -1.894 -1.894) 3.280 8.165 ( 9.474 -9.474 -9.474) 16.410======================= Grid point 7 (8/145) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.371 ( -5.081 5.081 5.081) 8.801 3.371 ( -5.081 5.081 5.081) 8.801 5.186 ( 1.287 -1.287 -1.287) 2.230 5.186 ( 1.287 -1.287 -1.287) 2.230 5.630 ( -11.685 11.685 11.685) 20.238 7.861 ( 7.269 -7.269 -7.269) 12.591======================= Grid point 8 (9/145) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.461 ( -0.000 0.000 0.000) 0.000 3.461 ( -0.000 0.000 0.000) 0.000 5.162 ( -0.000 0.000 0.000) 0.000 5.162 ( -0.000 0.000 0.000) 0.000 5.849 ( -0.000 0.000 0.000) 0.000 7.720 ( -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: 0.00e+00 1.64e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.530 ( 0.000 -0.000 22.396) 22.396 0.530 ( 0.000 -0.000 22.396) 22.396 1.251 ( 0.000 -0.000 52.601) 52.601 5.626 ( 0.000 -0.000 0.788) 0.788 5.626 ( 0.000 -0.000 0.788) 0.788 9.363 ( -0.000 0.000 -9.490) 9.490======================= Grid point 19 (11/145) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( -13.029 13.029 17.712) 25.558 1.039 ( -17.768 17.768 17.722) 30.748 1.936 ( -7.638 7.638 47.625) 48.835 5.576 ( 4.131 -4.131 0.622) 5.875 5.616 ( 1.838 -1.838 1.236) 2.878 9.233 ( 0.017 -0.017 -13.388) 13.388======================= Grid point 20 (12/145) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( -15.891 15.891 13.842) 26.394 1.664 ( -17.588 17.588 17.456) 30.387 2.690 ( -12.896 12.896 39.975) 43.939 5.475 ( 4.227 -4.227 -0.655) 6.013 5.574 ( 3.166 -3.166 1.849) 4.844 9.045 ( 1.698 -1.698 -15.478) 15.663======================= Grid point 21 (13/145) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.001 ( -16.090 16.090 11.122) 25.327 2.247 ( -14.227 14.227 18.738) 27.494 3.455 ( -16.568 16.568 32.001) 39.661 5.373 ( 3.272 -3.272 -1.616) 4.902 5.515 ( 3.964 -3.964 2.418) 6.105 8.798 ( 3.352 -3.352 -16.572) 17.236======================= Grid point 22 (14/145) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.481 ( -14.991 14.991 8.852) 22.974 2.754 ( -10.264 10.264 18.983) 23.897 4.195 ( -18.476 18.476 24.490) 35.812 5.288 ( 2.296 -2.296 -1.705) 3.667 5.447 ( 4.433 -4.433 2.619) 6.794 8.507 ( 4.701 -4.701 -17.099) 18.346======================= Grid point 23 (15/145) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.898 ( -12.804 12.804 6.735) 19.319 3.158 ( -6.191 6.191 17.031) 19.150 4.867 ( -18.094 18.094 16.190) 30.280 5.232 ( 1.382 -1.382 0.439) 2.003 5.369 ( 4.685 -4.685 2.280) 7.007 8.187 ( 5.533 -5.533 -16.981) 18.697======================= Grid point 24 (16/145) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.224 ( -9.319 9.319 4.566) 13.948 3.426 ( -1.920 1.920 12.189) 12.488 5.165 ( -0.801 0.801 -0.504) 1.240 5.284 ( 4.456 -4.456 1.533) 6.486 5.462 ( -13.270 13.270 11.757) 22.146 7.872 ( 4.777 -4.777 -15.163) 16.600======================= Grid point 25 (17/145) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.424 ( -4.186 4.186 2.227) 6.325 3.520 ( 2.479 -2.479 4.742) 5.897 5.185 ( -0.020 0.020 3.445) 3.445 5.205 ( 3.181 -3.181 0.676) 4.548 5.781 ( -5.897 5.897 0.705) 8.369 7.663 ( -0.327 0.327 -9.134) 9.146======================= Grid point 26 (18/145) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.424 ( 6.337 -6.337 -3.087) 9.479 3.460 ( 2.277 -2.277 -0.114) 3.222 5.160 ( 0.815 -0.815 -0.152) 1.163 5.247 ( 0.068 -0.068 6.763) 6.764 5.710 ( 6.352 -6.352 -11.009) 14.209 7.712 ( -8.468 8.468 -0.916) 12.011======================= Grid point 27 (19/145) =======================q-point: (-0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.167 ( 9.192 -9.192 -9.375) 16.027 3.319 ( 8.524 -8.524 -2.033) 12.225 5.163 ( -1.518 1.518 -1.006) 2.371 5.250 ( 10.733 -10.733 -12.882) 19.908 5.368 ( 4.621 -4.621 4.741) 8.074 7.978 ( -12.303 12.303 2.481) 17.575======================= Grid point 28 (20/145) =======================q-point: (-0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.790 ( 11.200 -11.200 -14.033) 21.162 3.029 ( 13.399 -13.399 -3.342) 19.242 4.656 ( 19.646 -19.646 -18.569) 33.418 5.202 ( -3.030 3.030 -1.696) 4.608 5.433 ( 1.470 -1.470 9.897) 10.113 8.305 ( -12.765 12.765 2.679) 18.250======================= Grid point 29 (21/145) =======================q-point: (-0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.328 ( 12.669 -12.669 -17.375) 24.958 2.630 ( 16.972 -16.972 -4.093) 24.349 3.941 ( 23.714 -23.714 -17.013) 37.605 5.262 ( -3.948 3.948 -1.861) 5.886 5.510 ( 1.668 -1.668 9.531) 9.819 8.622 ( -12.031 12.031 1.975) 17.129======================= Grid point 30 (22/145) =======================q-point: (-0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( 13.886 -13.886 -19.004) 27.328 2.153 ( 19.618 -19.618 -4.199) 28.060 3.167 ( 27.225 -27.225 -13.555) 40.819 5.342 ( -4.481 4.481 -1.427) 6.495 5.576 ( 1.566 -1.566 8.265) 8.557 8.906 ( -10.747 10.747 1.092) 15.238======================= Grid point 31 (23/145) =======================q-point: (-0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 15.246 -15.246 -16.507) 27.154 1.627 ( 21.580 -21.580 -3.238) 30.689 2.367 ( 30.379 -30.379 -8.213) 43.740 5.435 ( -4.449 4.449 -0.680) 6.328 5.625 ( 1.228 -1.228 5.423) 5.695 9.144 ( -8.882 8.882 0.299) 12.564======================= Grid point 32 (24/145) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.760 ( 16.550 -16.550 0.000) 23.405 1.086 ( 22.862 -22.862 0.000) 32.332 1.577 ( 32.809 -32.809 0.000) 46.398 5.526 ( -3.606 3.606 0.000) 5.100 5.636 ( 0.804 -0.804 0.000) 1.137 9.323 ( -6.311 6.311 0.000) 8.925======================= Grid point 35 (25/145) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( 0.000 -0.000 20.886) 20.886 1.035 ( 0.000 -0.000 20.886) 20.886 2.425 ( 0.000 -0.000 47.715) 47.715 5.652 ( 0.000 -0.000 1.399) 1.399 5.652 ( 0.000 -0.000 1.399) 1.399 9.036 ( -0.000 0.000 -18.461) 18.461======================= Grid point 36 (26/145) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( -8.628 8.628 18.072) 21.806 1.461 ( -14.658 14.658 18.109) 27.526 3.004 ( -3.814 3.814 43.114) 43.450 5.605 ( 4.957 -4.957 1.695) 7.213 5.651 ( 1.597 -1.597 1.730) 2.845 8.818 ( -1.410 1.410 -22.030) 22.120======================= Grid point 37 (27/145) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.817 ( -12.246 12.246 14.542) 22.614 2.059 ( -18.256 18.256 16.571) 30.679 3.592 ( -6.873 6.873 36.275) 37.555 5.490 ( 6.069 -6.069 1.649) 8.740 5.622 ( 2.793 -2.793 2.145) 4.495 8.582 ( -1.201 1.201 -23.868) 23.928======================= Grid point 38 (28/145) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.268 ( -13.230 13.230 11.508) 21.966 2.661 ( -16.096 16.096 16.960) 28.387 4.161 ( -9.981 9.981 27.373) 30.798 5.378 ( 5.045 -5.045 1.842) 7.369 5.572 ( 3.698 -3.698 2.381) 5.747 8.317 ( -0.138 0.138 -24.316) 24.317======================= Grid point 39 (29/145) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.690 ( -12.619 12.619 8.897) 19.940 3.178 ( -10.572 10.572 17.422) 22.958 4.683 ( -12.644 12.644 15.934) 23.950 5.313 ( 3.061 -3.061 4.166) 6.008 5.504 ( 4.467 -4.467 2.222) 6.696 8.025 ( 1.016 -1.016 -23.763) 23.807======================= Grid point 40 (30/145) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.054 ( -10.658 10.658 6.497) 16.414 3.535 ( -3.357 3.357 15.156) 15.883 5.061 ( -9.067 9.067 2.027) 12.981 5.386 ( -3.509 3.509 10.518) 11.630 5.416 ( 5.029 -5.029 1.690) 7.310 7.728 ( 1.323 -1.323 -21.776) 21.856======================= Grid point 41 (31/145) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.327 ( -7.196 7.196 4.129) 10.982 3.673 ( 3.494 -3.494 8.750) 10.049 5.207 ( -3.149 3.149 3.513) 5.672 5.314 ( 4.969 -4.969 1.012) 7.099 5.631 ( -7.044 7.044 2.941) 10.386 7.492 ( -1.406 1.406 -16.666) 16.784======================= Grid point 42 (32/145) =======================q-point: (-0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.472 ( -2.054 2.054 1.798) 3.416 3.587 ( 8.412 -8.412 1.146) 11.951 5.218 ( 3.756 -3.756 0.386) 5.326 5.323 ( -1.372 1.372 6.770) 7.042 5.680 ( 1.172 -1.172 -7.313) 7.499 7.457 ( -8.555 8.555 -8.447) 14.756======================= Grid point 43 (33/145) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.328 ( 11.605 -11.605 -4.800) 17.099 3.457 ( 4.191 -4.191 -0.163) 5.929 5.156 ( 1.522 -1.522 -0.213) 2.163 5.316 ( 6.461 -6.461 -10.815) 14.158 5.531 ( 3.755 -3.755 6.414) 8.327 7.664 ( -13.917 13.917 -3.350) 19.965======================= Grid point 44 (34/145) =======================q-point: (-0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.950 ( 13.822 -13.822 -8.721) 21.404 3.279 ( 10.076 -10.076 -1.388) 14.318 4.872 ( 15.456 -15.456 -15.065) 26.547 5.142 ( -0.737 0.737 -0.787) 1.306 5.595 ( 1.905 -1.905 10.636) 10.972 7.980 ( -15.213 15.213 -1.817) 21.590======================= Grid point 45 (35/145) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.494 ( 15.495 -15.495 -10.382) 24.249 2.968 ( 14.710 -14.710 -1.828) 20.883 4.294 ( 20.500 -20.500 -11.481) 31.181 5.169 ( -2.467 2.467 -1.025) 3.637 5.663 ( 2.027 -2.027 8.609) 9.074 8.312 ( -14.600 14.600 -1.264) 20.686======================= Grid point 46 (36/145) =======================q-point: (-0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( 16.772 -16.772 -8.441) 25.176 2.564 ( 18.112 -18.112 -1.466) 25.656 3.662 ( 24.670 -24.670 -6.257) 35.446 5.232 ( -3.745 3.745 -0.702) 5.342 5.698 ( 1.855 -1.855 5.106) 5.740 8.625 ( -13.201 13.201 -0.685) 18.682======================= Grid point 47 (37/145) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.548 ( 17.271 -17.271 0.000) 24.425 2.103 ( 20.445 -20.445 0.000) 28.913 3.008 ( 28.162 -28.162 0.000) 39.827 5.325 ( -4.497 4.497 0.000) 6.360 5.690 ( 1.513 -1.513 0.000) 2.139 8.907 ( -11.302 11.302 0.000) 15.984======================= Grid point 52 (38/145) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 0.000 -0.000 18.523) 18.523 1.496 ( 0.000 -0.000 18.523) 18.523 3.454 ( 0.000 -0.000 40.285) 40.285 5.689 ( 0.000 -0.000 1.716) 1.716 5.689 ( 0.000 -0.000 1.716) 1.716 8.513 ( -0.000 0.000 -26.153) 26.153======================= Grid point 53 (39/145) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( -6.333 6.333 16.183) 18.496 1.866 ( -13.071 13.071 16.432) 24.733 3.918 ( -1.867 1.867 35.031) 35.130 5.649 ( 4.792 -4.792 2.000) 7.065 5.693 ( 1.365 -1.365 1.856) 2.678 8.223 ( -2.485 2.485 -28.655) 28.870======================= Grid point 54 (40/145) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.142 ( -9.778 9.778 13.154) 19.086 2.429 ( -18.498 18.498 15.019) 30.165 4.342 ( -2.968 2.968 27.524) 27.842 5.542 ( 6.111 -6.111 2.724) 9.062 5.670 ( 2.505 -2.505 1.981) 4.059 7.956 ( -3.415 3.415 -29.328) 29.723======================= Grid point 55 (41/145) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.525 ( -11.069 11.069 10.297) 18.737 3.036 ( -17.723 17.723 15.087) 29.255 4.681 ( -3.817 3.817 16.357) 17.225 5.459 ( 4.377 -4.377 5.346) 8.179 5.623 ( 3.556 -3.556 1.879) 5.368 7.694 ( -2.948 2.948 -28.408) 28.712======================= Grid point 56 (42/145) =======================q-point: ( 0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.886 ( -10.722 10.722 7.728) 17.019 3.561 ( -11.042 11.042 15.374) 21.914 4.894 ( -5.542 5.542 2.644) 8.272 5.486 ( 0.914 -0.914 9.760) 9.845 5.548 ( 4.550 -4.550 1.499) 6.607 7.435 ( -2.253 2.253 -25.970) 26.164======================= Grid point 57 (43/145) =======================q-point: ( 0.50 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.193 ( -8.870 8.870 5.346) 13.635 3.852 ( 0.451 -0.451 11.779) 11.797 5.058 ( -9.247 9.247 -2.215) 13.264 5.447 ( 5.269 -5.269 0.983) 7.516 5.604 ( -1.004 1.004 7.997) 8.122 7.215 ( -3.172 3.172 -21.300) 21.768======================= Grid point 58 (44/145) =======================q-point: (-0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.412 ( -5.419 5.419 3.093) 8.264 3.826 ( 8.884 -8.884 4.400) 13.312 5.253 ( -8.044 8.044 -2.074) 11.564 5.331 ( 5.259 -5.259 0.525) 7.455 5.675 ( 1.117 -1.117 3.935) 4.240 7.129 ( -7.998 7.998 -14.100) 18.076======================= Grid point 60 (45/145) =======================q-point: (-0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.506 ( -0.407 0.407 1.147) 1.283 3.583 ( 12.926 -12.926 -1.168) 18.318 5.224 ( 4.108 -4.108 0.169) 5.812 5.283 ( 0.879 -0.879 -10.105) 10.181 5.694 ( 2.410 -2.410 9.091) 9.709 7.267 ( -14.197 14.197 -7.779) 21.532======================= Grid point 61 (46/145) =======================q-point: (-0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.220 ( 15.320 -15.320 -4.011) 22.034 3.453 ( 5.454 -5.454 -0.117) 7.714 5.019 ( 9.878 -9.878 -10.614) 17.544 5.152 ( 2.009 -2.009 -0.150) 2.845 5.758 ( 2.035 -2.035 9.118) 9.561 7.569 ( -16.844 16.844 -4.141) 24.179======================= Grid point 62 (47/145) =======================q-point: (-0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.794 ( 16.904 -16.904 -3.917) 24.225 3.256 ( 10.906 -10.906 -0.492) 15.431 4.618 ( 15.849 -15.849 -5.888) 23.174 5.129 ( -0.275 0.275 -0.299) 0.490 5.793 ( 2.166 -2.166 5.064) 5.918 7.928 ( -16.587 16.587 -1.751) 23.523======================= Grid point 63 (48/145) =======================q-point: (-0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.363 ( 17.597 -17.597 0.000) 24.886 2.946 ( 15.178 -15.178 0.000) 21.466 4.156 ( 20.675 -20.675 0.000) 29.239 5.157 ( -2.256 2.256 0.000) 3.190 5.774 ( 2.035 -2.035 0.000) 2.878 8.289 ( -15.128 15.128 0.000) 21.394======================= Grid point 70 (49/145) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.893 ( 0.000 -0.000 15.492) 15.492 1.893 ( 0.000 -0.000 15.492) 15.492 4.287 ( 0.000 -0.000 31.013) 31.013 5.730 ( 0.000 -0.000 1.714) 1.714 5.730 ( 0.000 -0.000 1.714) 1.714 7.838 ( -0.000 0.000 -31.227) 31.227======================= Grid point 71 (50/145) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( -5.046 5.046 13.284) 15.079 2.218 ( -12.558 12.558 13.630) 22.387 4.619 ( -0.162 0.162 24.831) 24.832 5.696 ( 4.187 -4.187 2.070) 6.272 5.735 ( 1.219 -1.219 1.658) 2.392 7.511 ( -3.420 3.420 -31.613) 31.981======================= Grid point 72 (51/145) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.421 ( -8.215 8.215 10.614) 15.736 2.750 ( -19.177 19.177 12.380) 29.813 4.847 ( 1.253 -1.253 15.155) 15.258 5.623 ( 4.379 -4.379 4.529) 7.672 5.711 ( 2.378 -2.378 1.518) 3.690 7.254 ( -4.981 4.981 -29.865) 30.684======================= Grid point 73 (52/145) =======================q-point: ( 0.44 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.740 ( -9.606 9.606 8.027) 15.779 3.356 ( -19.618 19.618 12.273) 30.337 4.899 ( 2.675 -2.675 2.717) 4.658 5.630 ( 1.789 -1.789 8.784) 9.141 5.658 ( 3.554 -3.554 1.205) 5.168 7.040 ( -4.813 4.813 -26.591) 27.448======================= Grid point 74 (53/145) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.043 ( -9.387 9.387 5.655) 14.429 3.887 ( -11.527 11.527 12.530) 20.561 4.850 ( -2.019 2.019 -5.778) 6.445 5.574 ( 4.655 -4.655 0.792) 6.631 5.712 ( 0.818 -0.818 9.153) 9.226 6.865 ( -4.762 4.762 -22.065) 23.070======================= Grid point 75 (54/145) =======================q-point: ( 0.56 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.297 ( -7.596 7.596 3.495) 11.296 4.076 ( 5.692 -5.692 7.383) 10.923 4.947 ( -12.166 12.166 -6.987) 18.570 5.463 ( 5.398 -5.398 0.432) 7.647 5.788 ( 1.449 -1.449 8.398) 8.644 6.771 ( -7.118 7.118 -16.472) 19.305======================= Grid point 76 (55/145) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.467 ( -4.237 4.237 1.646) 6.214 3.887 ( 12.852 -12.852 1.184) 18.214 5.114 ( -6.855 6.855 -7.182) 12.065 5.339 ( 5.376 -5.376 0.198) 7.606 5.851 ( 1.861 -1.861 9.110) 9.483 6.842 ( -12.764 12.764 -10.288) 20.777======================= Grid point 77 (56/145) =======================q-point: (-0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.524 ( 0.489 -0.489 0.391) 0.794 3.553 ( 15.411 -15.411 -0.958) 21.816 5.078 ( 2.962 -2.962 -5.265) 6.728 5.226 ( 4.268 -4.268 0.044) 6.036 5.895 ( 2.178 -2.178 5.745) 6.519 7.117 ( -17.310 17.310 -4.116) 24.824======================= Grid point 78 (57/145) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.168 ( 16.744 -16.744 0.000) 23.680 3.452 ( 5.894 -5.894 0.000) 8.335 4.888 ( 10.185 -10.185 0.000) 14.403 5.150 ( 2.184 -2.184 0.000) 3.088 5.876 ( 2.308 -2.308 0.000) 3.263 7.512 ( -17.926 17.926 0.000) 25.352======================= Grid point 87 (58/145) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.213 ( 0.000 -0.000 11.978) 11.978 2.213 ( 0.000 -0.000 11.978) 11.978 4.884 ( 0.000 -0.000 19.840) 19.840 5.767 ( 0.000 -0.000 1.452) 1.452 5.767 ( 0.000 -0.000 1.452) 1.452 7.099 ( -0.000 0.000 -30.994) 30.994======================= Grid point 88 (59/145) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.393 ( -4.314 4.314 9.813) 11.555 2.496 ( -12.613 12.613 10.161) 20.529 5.050 ( 2.150 -2.150 11.406) 11.805 5.749 ( 2.531 -2.531 2.647) 4.452 5.769 ( 1.179 -1.179 1.252) 2.085 6.806 ( -3.926 3.926 -27.282) 27.842======================= Grid point 89 (60/145) =======================q-point: ( 0.44 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( -7.288 7.288 7.397) 12.686 2.999 ( -20.161 20.161 8.865) 29.858 5.027 ( 5.483 -5.483 0.675) 7.784 5.740 ( 2.395 -2.395 0.961) 3.521 5.757 ( 1.117 -1.117 6.472) 6.662 6.628 ( -5.118 5.118 -22.372) 23.514======================= Grid point 90 (61/145) =======================q-point: ( 0.50 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.893 ( -8.728 8.728 5.075) 13.347 3.599 ( -21.834 21.834 8.400) 32.000 4.852 ( 6.259 -6.259 -5.484) 10.412 5.679 ( 3.635 -3.635 0.608) 5.176 5.829 ( 0.301 -0.301 7.835) 7.847 6.509 ( -4.833 4.833 -18.197) 19.438======================= Grid point 91 (62/145) =======================q-point: ( 0.56 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.145 ( -8.603 8.603 2.979) 12.525 4.145 ( -12.953 12.953 9.737) 20.746 4.656 ( 0.550 -0.550 -9.866) 9.896 5.586 ( 4.742 -4.742 0.302) 6.714 5.914 ( 0.627 -0.627 8.493) 8.540 6.434 ( -5.622 5.622 -14.864) 16.857======================= Grid point 92 (63/145) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.352 ( -6.933 6.933 1.213) 9.879 4.195 ( 11.352 -11.352 2.773) 16.291 4.791 ( -15.001 15.001 -4.594) 21.706 5.469 ( 5.447 -5.447 0.110) 7.704 5.988 ( 1.614 -1.614 7.368) 7.713 6.459 ( -9.781 9.781 -9.402) 16.725======================= Grid point 93 (64/145) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.487 ( -3.822 3.822 0.000) 5.405 3.898 ( 14.332 -14.332 0.000) 20.269 5.018 ( -5.947 5.947 0.000) 8.411 5.341 ( 5.403 -5.403 0.000) 7.641 5.984 ( 2.315 -2.315 0.000) 3.274 6.702 ( -15.243 15.243 0.000) 21.557======================= Grid point 104 (65/145) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( 0.000 -0.000 8.142) 8.142 2.448 ( 0.000 -0.000 8.142) 8.142 5.176 ( 0.000 -0.000 4.193) 4.193 5.796 ( 0.000 -0.000 1.027) 1.027 5.796 ( 0.000 -0.000 1.027) 1.027 6.479 ( -0.000 0.000 -19.884) 19.884======================= Grid point 105 (66/145) =======================q-point: ( 0.44 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.578 ( -3.919 3.919 6.007) 8.173 2.688 ( -12.884 12.884 6.267) 19.268 5.125 ( 3.916 -3.916 -4.232) 6.970 5.792 ( 1.209 -1.209 0.758) 1.871 5.816 ( -0.648 0.648 2.468) 2.633 6.330 ( -2.303 2.303 -12.281) 12.705======================= Grid point 106 (67/145) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.762 ( -6.808 6.808 3.790) 10.347 3.157 ( -21.086 21.086 4.665) 30.183 4.940 ( 6.056 -6.056 -6.039) 10.480 5.757 ( 2.469 -2.469 0.448) 3.521 5.884 ( -1.906 1.906 3.731) 4.603 6.261 ( -1.928 1.928 -9.082) 9.483======================= Grid point 107 (68/145) =======================q-point: ( 0.56 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.973 ( -8.322 8.322 1.734) 11.897 3.737 ( -23.962 23.962 3.188) 34.036 4.720 ( 7.778 -7.778 -4.062) 11.726 5.688 ( 3.709 -3.709 0.176) 5.248 5.990 ( -2.487 2.487 6.020) 6.972 6.197 ( -1.571 1.571 -8.982) 9.252======================= Grid point 108 (69/145) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.180 ( -8.345 8.345 0.000) 11.802 4.310 ( -22.419 22.419 0.000) 31.706 4.480 ( 10.424 -10.424 0.000) 14.742 5.590 ( 4.776 -4.776 0.000) 6.754 6.087 ( 2.039 -2.039 0.000) 2.883 6.190 ( -7.439 7.439 0.000) 10.521======================= Grid point 123 (70/145) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.591 ( 0.000 -0.000 4.115) 4.115 2.591 ( 0.000 -0.000 4.115) 4.115 5.096 ( -0.000 0.000 -7.908) 7.908 5.814 ( 0.000 -0.000 0.525) 0.525 5.814 ( 0.000 -0.000 0.525) 0.525 6.225 ( -0.000 0.000 -3.591) 3.591======================= Grid point 124 (71/145) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.671 ( -3.747 3.747 2.021) 5.672 2.786 ( -13.103 13.103 2.119) 18.651 4.978 ( 2.961 -2.961 -5.071) 6.576 5.804 ( 1.248 -1.248 0.252) 1.783 5.846 ( -2.228 2.228 0.346) 3.169 6.198 ( 0.391 -0.391 -1.371) 1.478======================= Grid point 125 (72/145) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.806 ( -6.661 6.661 0.000) 9.420 3.212 ( -21.490 21.490 0.000) 30.392 4.852 ( 5.428 -5.428 0.000) 7.676 5.762 ( 2.507 -2.507 0.000) 3.546 5.924 ( -4.186 4.186 0.000) 5.920 6.167 ( 1.307 -1.307 0.000) 1.849======================= Grid point 143 (73/145) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.639 ( 0.000 -0.000 0.000) 0.000 2.639 ( 0.000 -0.000 0.000) 0.000 4.979 ( 0.000 -0.000 0.000) 0.000 5.820 ( 0.000 -0.000 0.000) 0.000 5.820 ( 0.000 -0.000 0.000) 0.000 6.199 ( 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: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.191 ( 0.000 12.288 19.279) 22.863 1.486 ( 0.000 29.829 15.545) 33.636 2.547 ( 0.000 11.307 43.963) 45.394 5.500 ( -0.000 -9.703 0.667) 9.726 5.662 ( 0.000 0.849 1.429) 1.662 9.047 ( -0.000 -1.154 -16.944) 16.984======================= Grid point 305 (75/145) =======================q-point: ( 0.25 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( -11.167 14.091 16.974) 24.726 2.029 ( -4.556 27.171 15.050) 31.393 3.201 ( -5.291 13.870 37.368) 40.209 5.391 ( -0.172 -9.628 0.234) 9.632 5.661 ( 5.133 1.256 1.794) 5.580 8.815 ( -0.617 -3.286 -18.976) 19.268======================= Grid point 306 (76/145) =======================q-point: ( 0.31 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.134 ( -13.280 14.938 14.065) 24.440 2.556 ( -6.304 20.941 15.847) 27.007 3.853 ( -10.092 15.732 29.430) 34.864 5.294 ( -0.607 -8.014 0.129) 8.038 5.621 ( 8.085 1.380 2.137) 8.476 8.545 ( -0.629 -5.383 -19.998) 20.719======================= Grid point 307 (77/145) =======================q-point: ( 0.38 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.604 ( -11.772 15.193 11.092) 22.191 3.017 ( -5.744 13.237 16.317) 21.782 4.477 ( -14.096 16.549 20.627) 29.967 5.226 ( -0.901 -5.982 1.063) 6.142 5.557 ( 9.641 1.126 2.201) 9.953 8.242 ( -0.329 -7.088 -20.276) 21.481======================= Grid point 308 (78/145) =======================q-point: ( 0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.010 ( -8.758 14.343 8.039) 18.629 3.363 ( -3.465 5.356 14.685) 16.011 5.009 ( -13.490 13.529 7.489) 20.521 5.224 ( -3.320 -2.445 7.018) 8.140 5.478 ( 10.003 1.013 2.294) 10.313 7.923 ( -0.315 -7.920 -19.521) 21.069======================= Grid point 309 (79/145) =======================q-point: ( 0.50 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.316 ( -4.714 11.344 4.602) 13.119 3.552 ( 0.072 -1.315 10.180) 10.265 5.167 ( -1.678 1.394 2.280) 3.156 5.340 ( 5.986 -0.795 0.931) 6.110 5.561 ( -9.540 8.220 6.896) 14.357 7.636 ( -2.233 -6.299 -16.275) 17.593======================= Grid point 310 (80/145) =======================q-point: (-0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.453 ( -0.042 0.000 -0.042) 0.059 3.589 ( 4.845 -0.000 4.845) 6.852 5.231 ( 2.859 -0.000 2.859) 4.043 5.260 ( 2.973 0.000 2.973) 4.205 5.730 ( -4.254 0.000 -4.254) 6.016 7.506 ( -8.812 0.000 -8.812) 12.462======================= Grid point 322 (81/145) =======================q-point: ( 0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.630 ( 0.000 10.864 18.074) 21.088 1.848 ( 0.000 25.777 15.325) 29.988 3.515 ( 0.000 5.563 38.393) 38.794 5.535 ( -0.000 -11.089 2.039) 11.275 5.700 ( 0.000 0.917 1.754) 1.979 8.554 ( -0.000 1.970 -25.038) 25.115======================= Grid point 323 (82/145) =======================q-point: ( 0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.020 ( -6.736 13.885 15.689) 22.007 2.367 ( -7.152 25.671 14.066) 30.133 4.013 ( -2.989 6.690 31.417) 32.260 5.425 ( 0.311 -11.201 2.375) 11.454 5.705 ( 4.718 1.315 1.940) 5.268 8.281 ( -1.671 0.884 -26.425) 26.492======================= Grid point 324 (83/145) =======================q-point: ( 0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.445 ( -7.921 15.512 12.454) 21.411 2.911 ( -10.550 20.047 14.692) 27.000 4.462 ( -6.073 7.835 21.673) 23.833 5.338 ( -0.020 -8.759 3.697) 9.507 5.671 ( 7.702 1.318 2.063) 8.082 7.997 ( -2.534 -1.014 -26.473) 26.613======================= Grid point 325 (84/145) =======================q-point: ( 0.44 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.842 ( -7.079 15.490 9.275) 19.393 3.387 ( -8.762 10.799 15.387) 20.740 4.826 ( -8.960 8.743 8.228) 14.981 5.329 ( -1.373 -4.827 7.805) 9.279 5.608 ( 9.417 1.016 2.140) 9.710 7.703 ( -2.926 -2.748 -25.245) 25.562======================= Grid point 326 (85/145) =======================q-point: ( 0.50 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.176 ( -5.227 13.423 6.286) 15.717 3.689 ( -2.566 0.275 12.947) 13.201 5.063 ( -8.795 7.831 -0.247) 11.779 5.411 ( -0.475 -2.494 5.225) 5.809 5.558 ( 5.506 2.535 5.317) 8.064 7.429 ( -4.033 -2.910 -21.996) 22.551======================= Grid point 327 (86/145) =======================q-point: ( 0.56 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.407 ( -2.467 7.925 3.351) 8.951 3.753 ( 4.634 -5.834 6.681) 10.007 5.241 ( -6.540 5.591 1.875) 8.806 5.344 ( 6.365 -3.574 0.097) 7.301 5.647 ( -1.788 1.682 1.940) 3.129 7.258 ( -8.325 0.758 -15.465) 17.580======================= Grid point 328 (87/145) =======================q-point: (-0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.453 ( 1.859 -6.962 0.236) 7.210 3.654 ( 9.887 -0.742 0.715) 9.940 5.212 ( 2.625 -5.031 -3.405) 6.617 5.370 ( -0.656 2.203 0.498) 2.352 5.629 ( 3.642 -2.991 1.414) 4.920 7.309 ( -15.703 6.981 -8.172) 19.029======================= Grid point 329 (88/145) =======================q-point: (-0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.217 ( 8.845 -16.170 -3.581) 18.776 3.523 ( 11.210 -1.713 -2.277) 11.567 5.056 ( 1.075 -9.637 -8.762) 13.069 5.269 ( 9.728 0.376 -4.290) 10.638 5.643 ( 2.291 -1.881 10.245) 10.665 7.556 ( -20.534 9.826 -4.441) 23.193======================= Grid point 330 (89/145) =======================q-point: (-0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.833 ( 13.201 -17.197 -5.966) 22.486 3.277 ( 12.513 -10.955 -3.356) 16.967 4.715 ( 13.518 -13.348 -9.626) 21.297 5.187 ( 4.565 4.007 -0.774) 6.123 5.711 ( 2.043 -1.968 8.665) 9.117 7.879 ( -22.082 9.329 -2.731) 24.127======================= Grid point 331 (90/145) =======================q-point: (-0.19 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.391 ( 16.039 -17.214 -5.430) 24.146 2.913 ( 12.992 -19.417 -2.555) 23.502 4.250 ( 23.703 -13.820 -4.992) 27.888 5.209 ( 1.596 6.557 -0.422) 6.762 5.744 ( 2.033 -1.953 4.940) 5.687 8.211 ( -21.953 7.471 -1.360) 23.229======================= Grid point 332 (91/145) =======================q-point: (-0.12 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.959 ( 17.544 -16.504 -0.000) 24.087 2.480 ( 13.613 -25.156 0.000) 28.603 3.736 ( 31.519 -13.959 -0.000) 34.472 5.285 ( 0.598 8.759 -0.000) 8.779 5.730 ( 1.865 -1.640 -0.000) 2.483 8.528 ( -20.910 5.287 0.000) 21.568======================= Grid point 339 (92/145) =======================q-point: ( 0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 0.000 10.557 15.449) 18.712 2.189 ( 0.000 22.519 13.797) 26.410 4.309 ( 0.000 2.013 29.360) 29.429 5.588 ( -0.000 -10.499 2.418) 10.774 5.741 ( 0.000 0.997 1.755) 2.019 7.903 ( -0.000 4.183 -30.292) 30.579======================= Grid point 340 (93/145) =======================q-point: ( 0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.356 ( -3.193 14.026 13.009) 19.395 2.679 ( -9.969 23.959 12.608) 28.851 4.629 ( -0.950 0.916 20.813) 20.854 5.498 ( 0.224 -9.893 4.021) 10.681 5.749 ( 4.431 1.398 1.761) 4.969 7.614 ( -2.646 3.757 -30.085) 30.434======================= Grid point 341 (94/145) =======================q-point: ( 0.44 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.707 ( -4.160 15.457 9.970) 18.858 3.235 ( -14.411 19.769 12.978) 27.693 4.816 ( -1.584 -0.584 8.252) 8.423 5.474 ( -0.645 -5.947 7.876) 9.890 5.716 ( 7.382 1.398 1.880) 7.745 7.348 ( -4.306 2.026 -28.226) 28.625======================= Grid point 342 (95/145) =======================q-point: ( 0.50 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.034 ( -4.178 14.750 7.138) 16.910 3.724 ( -10.930 9.472 13.335) 19.673 4.882 ( -4.820 2.729 -2.276) 5.989 5.524 ( 0.446 -3.994 6.673) 7.790 5.672 ( 7.112 1.455 4.282) 8.428 7.110 ( -5.491 0.744 -24.601) 25.217======================= Grid point 343 (96/145) =======================q-point: ( 0.56 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.303 ( -3.134 11.873 4.614) 13.118 3.950 ( 0.531 -4.792 9.285) 10.462 5.003 ( -11.577 9.327 -5.393) 15.815 5.473 ( 6.241 -3.864 1.408) 7.474 5.707 ( 2.322 0.057 7.002) 7.377 6.944 ( -7.959 2.036 -18.908) 20.615======================= Grid point 344 (97/145) =======================q-point: (-0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.476 ( -0.856 5.803 2.625) 6.426 3.856 ( 9.173 -10.374 2.265) 14.032 5.144 ( -9.459 1.384 -8.291) 12.654 5.383 ( 6.366 0.159 1.680) 6.586 5.751 ( 2.490 -1.715 7.705) 8.277 6.934 ( -13.654 6.764 -12.275) 19.567======================= Grid point 345 (98/145) =======================q-point: (-0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.474 ( 5.434 -10.941 1.739) 12.339 3.626 ( 10.706 -2.904 -2.868) 11.457 5.060 ( -2.938 -8.325 -7.610) 11.655 5.327 ( 8.642 2.134 -1.221) 8.985 5.804 ( 1.958 -2.054 9.011) 9.447 7.129 ( -19.919 10.976 -6.785) 23.734======================= Grid point 346 (99/145) =======================q-point: (-0.25 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.158 ( 14.028 -17.917 -1.337) 22.795 3.469 ( 8.181 -5.807 -1.683) 10.173 4.873 ( 4.334 -10.454 -4.720) 12.262 5.226 ( 8.888 1.893 -0.551) 9.104 5.842 ( 2.016 -2.325 5.244) 6.080 7.461 ( -22.804 11.450 -2.742) 25.664======================= Grid point 347 (100/145) =======================q-point: (-0.19 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.758 ( 16.056 -18.092 0.000) 24.189 3.233 ( 10.391 -14.062 0.000) 17.485 4.600 ( 15.219 -11.907 -0.000) 19.323 5.178 ( 4.424 3.955 -0.000) 5.934 5.822 ( 2.066 -2.243 0.000) 3.050 7.839 ( -23.004 9.706 0.000) 24.968======================= Grid point 356 (101/145) =======================q-point: ( 0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.343 ( 0.000 10.679 12.079) 16.123 2.482 ( 0.000 20.724 11.201) 23.557 4.862 ( 0.000 -1.954 17.507) 17.616 5.650 ( -0.000 -8.319 3.142) 8.893 5.780 ( 0.000 1.078 1.490) 1.839 7.182 ( -0.000 5.653 -30.476) 30.996======================= Grid point 357 (102/145) =======================q-point: ( 0.44 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.621 ( -0.631 14.193 9.664) 17.182 2.945 ( -12.517 23.323 10.061) 28.317 4.951 ( 1.291 -5.948 6.569) 8.955 5.623 ( -0.338 -5.621 6.638) 8.705 5.787 ( 4.062 1.492 1.549) 4.596 6.929 ( -3.391 5.090 -27.361) 28.036======================= Grid point 358 (103/145) =======================q-point: ( 0.50 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.906 ( -1.866 15.194 6.985) 16.826 3.506 ( -17.661 20.654 10.076) 28.983 4.870 ( 1.971 -6.704 -2.589) 7.452 5.652 ( 1.401 -3.524 5.488) 6.671 5.775 ( 4.600 1.310 4.192) 6.360 6.737 ( -5.494 3.370 -23.075) 23.958======================= Grid point 359 (104/145) =======================q-point: ( 0.56 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.171 ( -2.474 14.103 4.579) 15.033 4.004 ( -12.416 8.960 10.738) 18.701 4.748 ( -2.844 0.122 -8.713) 9.166 5.602 ( 6.066 -3.036 1.227) 6.893 5.822 ( 1.680 -0.284 7.626) 7.814 6.604 ( -7.134 3.030 -18.288) 19.863======================= Grid point 360 (105/145) =======================q-point: (-0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.388 ( -1.805 11.213 2.586) 11.647 4.119 ( 5.792 -10.705 5.198) 13.235 4.830 ( -14.960 9.667 -8.024) 19.535 5.498 ( 7.424 -2.358 0.769) 7.827 5.889 ( 1.418 -1.426 8.501) 8.735 6.567 ( -10.606 5.674 -13.382) 17.993======================= Grid point 362 (106/145) =======================q-point: (-0.31 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.525 ( 0.381 6.583 1.292) 6.720 3.874 ( 11.753 -15.334 -0.127) 19.320 4.972 ( -10.092 -0.610 -4.614) 11.113 5.404 ( 8.344 0.671 0.319) 8.377 5.941 ( 1.720 -2.283 6.239) 6.862 6.703 ( -17.152 10.537 -6.505) 21.155======================= Grid point 363 (107/145) =======================q-point: (-0.25 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.525 ( 13.709 -17.453 0.000) 22.194 3.556 ( 3.767 0.928 -0.000) 3.880 4.960 ( -2.898 -7.997 0.000) 8.506 5.316 ( 9.750 1.723 -0.000) 9.901 5.927 ( 2.027 -2.575 0.000) 3.277 7.038 ( -21.771 12.598 0.000) 25.153======================= Grid point 374 (108/145) =======================q-point: ( 0.44 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.581 ( 0.000 10.924 8.265) 13.698 2.705 ( 0.000 20.002 7.881) 21.498 5.094 ( -0.000 -6.758 2.156) 7.094 5.741 ( 0.000 -3.594 4.444) 5.715 5.809 ( 0.000 1.145 1.056) 1.557 6.555 ( -0.000 5.190 -21.531) 22.148======================= Grid point 375 (109/145) =======================q-point: ( 0.50 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.803 ( 0.960 14.327 5.950) 15.543 3.141 ( -14.442 23.554 6.553) 28.396 4.963 ( 2.621 -9.211 -4.200) 10.457 5.757 ( 2.329 -1.744 3.293) 4.394 5.836 ( 0.205 1.176 3.231) 3.445 6.407 ( -2.986 3.458 -16.302) 16.930======================= Grid point 376 (110/145) =======================q-point: ( 0.56 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.030 ( -0.631 15.042 3.616) 15.483 3.695 ( -20.438 22.593 5.937) 31.039 4.751 ( 4.262 -9.381 -6.129) 11.988 5.709 ( 5.566 -1.742 0.686) 5.872 5.911 ( -1.174 0.508 6.167) 6.298 6.313 ( -4.435 2.173 -13.210) 14.102======================= Grid point 377 (111/145) =======================q-point: ( 0.62 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.244 ( -1.630 13.891 1.599) 14.077 4.229 ( -16.361 12.738 8.358) 22.356 4.520 ( 1.485 -5.551 -9.319) 10.948 5.616 ( 6.854 -2.350 0.236) 7.249 6.008 ( -0.287 -0.720 8.208) 8.245 6.261 ( -6.981 3.712 -11.359) 13.840======================= Grid point 378 (112/145) =======================q-point: (-0.31 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.419 ( -1.284 11.243 -0.000) 11.316 4.184 ( 10.106 -14.813 0.000) 17.932 4.718 ( -18.233 10.913 0.000) 21.250 5.507 ( 7.770 -1.674 -0.000) 7.948 6.032 ( 1.748 -2.612 0.000) 3.143 6.371 ( -12.637 8.116 0.000) 15.018======================= Grid point 391 (113/145) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.726 ( 0.000 11.130 4.193) 11.894 2.845 ( 0.000 19.867 4.077) 20.281 5.012 ( -0.000 -6.801 -6.586) 9.467 5.819 ( 0.000 0.153 1.593) 1.601 5.828 ( 0.000 1.190 0.541) 1.307 6.237 ( -0.000 0.877 -6.201) 6.262======================= Grid point 392 (114/145) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.896 ( 1.708 14.415 2.011) 14.654 3.245 ( -15.523 24.039 2.302) 28.708 4.844 ( 2.747 -8.344 -3.896) 9.609 5.787 ( 4.669 -0.377 0.248) 4.691 5.901 ( -4.728 2.314 1.386) 5.443 6.181 ( -0.129 -0.970 -3.903) 4.024======================= Grid point 393 (115/145) =======================q-point: (-0.38 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.072 ( -0.235 15.015 -0.000) 15.017 3.768 ( -21.917 24.100 -0.000) 32.576 4.664 ( 5.363 -10.595 0.000) 11.875 5.715 ( 5.855 -1.556 -0.000) 6.058 6.022 ( -7.021 4.138 0.000) 8.150 6.125 ( 1.135 -2.289 0.000) 2.555======================= Grid point 410 (116/145) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.775 ( 0.000 11.209 0.000) 11.209 2.893 ( 0.000 19.890 0.000) 19.890 4.915 ( -0.000 -5.442 0.000) 5.442 5.830 ( 0.000 0.776 0.000) 0.776 5.834 ( 0.000 1.206 0.000) 1.206 6.183 ( -0.000 -1.380 0.000) 1.380======================= Grid point 608 (117/145) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.348 ( 0.000 16.571 15.577) 22.743 2.774 ( 0.000 24.560 11.854) 27.271 4.394 ( 0.000 5.760 23.819) 24.505 5.336 ( -0.000 -9.528 3.703) 10.222 5.774 ( 0.000 1.792 1.876) 2.595 7.958 ( -0.000 -0.701 -27.429) 27.438======================= Grid point 609 (118/145) =======================q-point: ( 0.44 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.736 ( -2.065 17.850 13.408) 22.420 3.196 ( -5.607 18.067 11.490) 22.133 4.687 ( -2.905 4.836 12.475) 13.691 5.309 ( -0.397 -5.718 7.217) 9.216 5.790 ( 4.844 2.076 1.871) 5.592 7.630 ( -2.304 -3.019 -27.121) 27.386======================= Grid point 610 (119/145) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.100 ( -1.150 17.534 9.745) 20.093 3.563 ( -7.102 7.267 11.989) 15.715 4.872 ( -6.197 6.019 0.889) 8.685 5.377 ( -1.052 -2.623 9.978) 10.371 5.757 ( 8.396 1.978 1.960) 8.846 7.318 ( -4.770 -4.833 -25.064) 25.967======================= Grid point 611 (120/145) =======================q-point: ( 0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.379 ( 0.450 13.313 5.590) 14.446 3.779 ( -2.522 -2.236 10.120) 10.666 5.029 ( -9.922 8.072 -3.713) 13.319 5.445 ( 1.574 -3.226 5.252) 6.361 5.710 ( 7.369 1.758 3.611) 8.392 7.068 ( -7.949 -4.200 -20.293) 22.195======================= Grid point 612 (121/145) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1034Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.495 ( 2.236 0.000 2.236) 3.163 3.830 ( 4.708 -0.000 4.708) 6.658 5.145 ( -9.054 0.000 -9.054) 12.804 5.413 ( 4.745 0.000 4.745) 6.710 5.708 ( 4.173 0.000 4.173) 5.901 6.966 ( -13.380 0.000 -13.380) 18.922======================= Grid point 626 (122/145) =======================q-point: ( 0.44 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.675 ( 0.000 16.998 12.438) 21.063 3.032 ( 0.000 23.443 10.212) 25.570 4.800 ( 0.000 -2.616 10.491) 10.813 5.466 ( 0.000 -6.307 7.641) 9.908 5.815 ( 0.000 1.947 1.603) 2.522 7.287 ( -0.000 2.215 -29.117) 29.201======================= Grid point 627 (123/145) =======================q-point: ( 0.50 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.009 ( 1.284 18.255 9.923) 20.818 3.448 ( -9.312 17.114 10.053) 21.924 4.824 ( -0.863 -3.262 0.297) 3.387 5.522 ( -0.151 -3.203 9.717) 10.232 5.830 ( 4.593 2.185 1.610) 5.335 6.994 ( -3.408 -0.148 -26.359) 26.578======================= Grid point 628 (124/145) =======================q-point: ( 0.56 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.290 ( 2.261 16.773 6.665) 18.190 3.828 ( -9.865 5.036 10.588) 15.322 4.802 ( -4.898 2.297 -6.531) 8.481 5.576 ( 2.250 -3.206 6.397) 7.501 5.811 ( 6.090 1.694 3.074) 7.029 6.764 ( -6.988 -1.150 -21.442) 22.581======================= Grid point 629 (125/145) =======================q-point: ( 0.62 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.492 ( 2.665 11.319 4.206) 12.366 3.976 ( 0.336 -6.820 6.634) 9.520 4.864 ( -12.356 5.567 -9.961) 16.820 5.540 ( 6.400 -1.859 3.268) 7.423 5.818 ( 3.601 -0.112 5.805) 6.832 6.648 ( -10.905 0.850 -15.440) 18.922======================= Grid point 630 (126/145) =======================q-point: (-0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.569 ( 4.058 -0.980 4.173) 5.903 3.861 ( 8.307 -6.103 -1.961) 10.493 4.907 ( -10.400 -3.151 -8.990) 14.103 5.503 ( 6.837 2.563 2.309) 7.658 5.852 ( 2.186 -1.732 7.524) 8.025 6.691 ( -16.798 4.693 -9.954) 20.082======================= Grid point 631 (127/145) =======================q-point: (-0.25 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.433 ( 9.494 -16.915 3.592) 19.727 3.662 ( 8.546 -2.024 -5.853) 10.554 4.858 ( -4.627 -5.676 -3.886) 8.290 5.457 ( 9.355 2.717 0.074) 9.742 5.885 ( 1.672 -2.454 5.301) 6.076 6.912 ( -23.100 6.717 -4.356) 24.448======================= Grid point 632 (128/145) =======================q-point: (-0.19 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.099 ( 13.032 -18.750 0.000) 22.834 3.455 ( 8.843 -11.186 0.000) 14.259 4.800 ( 2.290 -3.761 0.000) 4.403 5.366 ( 10.481 2.742 -0.000) 10.833 5.867 ( 1.784 -2.463 0.000) 3.041 7.253 ( -26.329 5.441 0.000) 26.885======================= Grid point 643 (129/145) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.922 ( 0.000 17.487 8.621) 19.497 3.243 ( 0.000 23.180 7.791) 24.454 4.897 ( -0.000 -8.923 -1.178) 9.000 5.664 ( 0.000 -2.928 8.208) 8.715 5.848 ( 0.000 2.081 1.142) 2.373 6.660 ( -0.000 2.938 -23.345) 23.529======================= Grid point 644 (130/145) =======================q-point: ( 0.56 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.196 ( 3.730 18.468 6.137) 19.815 3.657 ( -12.575 17.902 7.690) 23.189 4.746 ( 0.709 -7.970 -6.112) 10.069 5.709 ( 2.401 -2.465 5.677) 6.639 5.872 ( 2.145 1.925 2.318) 3.699 6.461 ( -4.131 0.783 -18.388) 18.863======================= Grid point 645 (131/145) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.411 ( 4.124 16.611 3.660) 17.502 4.059 ( -11.464 4.437 9.488) 15.528 4.585 ( -3.655 -1.771 -11.321) 12.027 5.670 ( 6.836 -1.575 2.048) 7.308 5.915 ( 0.830 0.041 5.913) 5.971 6.351 ( -7.715 1.051 -13.982) 16.003======================= Grid point 646 (132/145) =======================q-point: (-0.31 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.569 ( 3.959 12.632 2.030) 13.393 4.086 ( 5.955 -14.648 2.686) 16.039 4.644 ( -16.601 5.586 -6.504) 18.684 5.593 ( 7.980 0.697 1.129) 8.089 5.973 ( 0.942 -2.001 6.390) 6.762 6.356 ( -12.383 4.129 -8.950) 15.827======================= Grid point 647 (133/145) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.651 ( 4.852 7.166 -0.000) 8.654 3.799 ( 9.655 -18.046 0.000) 20.466 4.796 ( -11.225 -2.490 0.000) 11.498 5.527 ( 8.289 2.789 -0.000) 8.746 5.968 ( 1.490 -2.830 0.000) 3.198 6.553 ( -18.721 6.969 0.000) 19.976======================= Grid point 660 (134/145) =======================q-point: ( 0.56 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.074 ( 0.000 17.853 4.406) 18.389 3.388 ( -0.000 23.874 4.423) 24.281 4.803 ( -0.000 -10.552 -5.314) 11.814 5.809 ( 0.000 -1.123 3.863) 4.023 5.868 ( -0.000 2.171 0.588) 2.249 6.255 ( -0.000 0.427 -10.878) 10.887======================= Grid point 661 (135/145) =======================q-point: ( 0.62 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.292 ( 4.894 18.663 2.103) 19.409 3.792 ( -14.974 20.681 3.422) 25.761 4.601 ( 2.315 -12.096 -4.505) 13.113 5.779 ( 6.786 -0.395 0.959) 6.865 5.947 ( -4.904 1.670 3.579) 6.297 6.156 ( -1.854 -1.149 -7.834) 8.132======================= Grid point 662 (136/145) =======================q-point: (-0.31 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.455 ( 4.728 16.894 -0.000) 17.543 4.246 ( -20.235 15.467 0.000) 25.469 4.363 ( 5.214 -15.106 0.000) 15.981 5.692 ( 8.037 -0.275 -0.000) 8.042 6.064 ( 0.945 -2.850 0.000) 3.003 6.114 ( -9.762 3.712 0.000) 10.444======================= Grid point 679 (137/145) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 589Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.125 ( 0.000 17.988 0.000) 17.988 3.441 ( 0.000 24.505 0.000) 24.505 4.727 ( -0.000 -10.644 0.000) 10.644 5.848 ( 0.000 0.571 0.000) 0.571 5.875 ( 0.000 2.203 0.000) 2.203 6.138 ( -0.000 -2.391 0.000) 2.391======================= Grid point 913 (138/145) =======================q-point: ( 0.56 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.358 ( 0.000 19.362 9.127) 21.405 3.650 ( -0.000 9.239 8.016) 12.232 4.753 ( -0.000 -1.793 -5.656) 5.933 5.598 ( 0.000 -2.914 8.739) 9.212 5.904 ( 0.000 2.660 1.286) 2.955 6.668 ( -0.000 -2.431 -22.631) 22.761======================= Grid point 914 (139/145) =======================q-point: ( 0.62 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.612 ( 7.355 14.738 6.238) 17.613 3.861 ( -8.653 0.806 8.499) 12.156 4.666 ( -3.909 0.900 -11.641) 12.313 5.643 ( 2.087 -3.004 6.755) 7.682 5.922 ( 4.217 2.272 1.606) 5.053 6.438 ( -6.092 -2.580 -16.851) 18.104======================= Grid point 915 (140/145) =======================q-point: (-0.31 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.687 ( 6.153 0.000 6.153) 8.702 3.986 ( 1.964 -0.000 1.964) 2.777 4.619 ( -12.197 -0.000 -12.197) 17.249 5.648 ( 5.094 0.000 5.094) 7.205 5.916 ( 3.634 0.000 3.634) 5.140 6.363 ( -11.456 0.000 -11.456) 16.201======================= Grid point 931 (141/145) =======================q-point: ( 0.62 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.520 ( 0.000 19.786 4.692) 20.335 3.828 ( -0.000 10.899 7.053) 12.982 4.565 ( -0.000 -8.247 -9.274) 12.411 5.766 ( 0.000 -2.420 5.814) 6.298 5.926 ( -0.000 2.798 0.668) 2.877 6.245 ( -0.000 -1.374 -13.184) 13.255======================= Grid point 932 (142/145) =======================q-point: ( 0.69 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.721 ( 8.520 16.783 2.718) 19.017 4.071 ( -8.673 -1.366 10.141) 13.414 4.356 ( -4.176 -4.535 -13.631) 14.960 5.768 ( 6.205 -0.426 3.367) 7.072 5.977 ( -0.942 0.753 3.848) 4.033 6.133 ( -5.980 -0.662 -9.708) 11.421======================= Grid point 933 (143/145) =======================q-point: (-0.25 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.803 ( 8.650 11.108 -0.000) 14.079 3.970 ( 4.980 -18.435 0.000) 19.096 4.458 ( -16.610 3.687 0.000) 17.014 5.711 ( 7.620 1.917 -0.000) 7.857 5.995 ( 0.786 -3.020 0.000) 3.121 6.193 ( -12.286 2.993 0.000) 12.645======================= Grid point 948 (144/145) =======================q-point: (-0.31 -0.50 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.575 ( 0.000 19.938 0.000) 19.938 3.932 ( 0.000 16.010 0.000) 16.010 4.424 ( -0.000 -15.203 0.000) 15.203 5.852 ( -0.000 -0.182 0.000) 0.182 5.934 ( 0.000 2.849 0.000) 2.849 6.075 ( -0.000 -2.943 0.000) 2.943======================= Grid point 1216 (145/145) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 1.64e-04 Number of triplets: 299Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.028 ( -0.000 -18.571 0.000) 18.571 4.028 ( 0.000 18.571 0.000) 18.571 4.127 ( 0.000 -0.000 -0.000) 0.000 5.848 ( 0.000 -0.000 0.000) 0.000 6.004 ( -0.000 -3.092 0.000) 3.092 6.004 ( 0.000 3.092 0.000) 3.092=================== 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 1009.929 1009.929 1009.929 -0.000 0.000 0.000 3/24576 20.0 360.309 360.309 360.309 -0.000 0.000 0.000 3/24576 30.0 166.364 166.364 166.364 -0.000 0.000 0.000 3/24576 40.0 95.673 95.673 95.673 -0.000 0.000 0.000 3/24576 50.0 65.305 65.305 65.305 -0.000 0.000 0.000 3/24576 60.0 49.361 49.361 49.361 -0.000 0.000 0.000 3/24576 70.0 39.706 39.706 39.706 -0.000 0.000 0.000 3/24576 80.0 33.272 33.272 33.272 -0.000 0.000 0.000 3/24576 90.0 28.690 28.690 28.690 -0.000 0.000 0.000 3/24576 100.0 25.260 25.260 25.260 -0.000 0.000 0.000 3/24576 110.0 22.594 22.594 22.594 -0.000 0.000 0.000 3/24576 120.0 20.460 20.460 20.460 -0.000 0.000 0.000 3/24576 130.0 18.710 18.710 18.710 -0.000 0.000 0.000 3/24576 140.0 17.248 17.248 17.248 -0.000 0.000 0.000 3/24576 150.0 16.006 16.006 16.006 -0.000 0.000 0.000 3/24576 160.0 14.937 14.937 14.937 -0.000 0.000 0.000 3/24576 170.0 14.007 14.007 14.007 -0.000 0.000 0.000 3/24576 180.0 13.189 13.189 13.189 -0.000 0.000 0.000 3/24576 190.0 12.464 12.464 12.464 -0.000 0.000 0.000 3/24576 200.0 11.817 11.817 11.817 -0.000 0.000 0.000 3/24576 210.0 11.235 11.235 11.235 -0.000 0.000 0.000 3/24576 220.0 10.710 10.710 10.710 -0.000 0.000 0.000 3/24576 230.0 10.232 10.232 10.232 -0.000 0.000 0.000 3/24576 240.0 9.796 9.796 9.796 -0.000 0.000 0.000 3/24576 250.0 9.396 9.396 9.396 -0.000 0.000 0.000 3/24576 260.0 9.028 9.028 9.028 -0.000 0.000 0.000 3/24576 270.0 8.688 8.688 8.688 -0.000 0.000 0.000 3/24576 280.0 8.373 8.373 8.373 -0.000 0.000 0.000 3/24576 290.0 8.081 8.081 8.081 -0.000 0.000 0.000 3/24576 300.0 7.808 7.808 7.808 -0.000 0.000 0.000 3/24576 310.0 7.554 7.554 7.554 -0.000 0.000 0.000 3/24576 320.0 7.316 7.316 7.316 -0.000 0.000 0.000 3/24576 330.0 7.092 7.092 7.092 -0.000 0.000 0.000 3/24576 340.0 6.882 6.882 6.882 -0.000 0.000 0.000 3/24576 350.0 6.684 6.684 6.684 -0.000 0.000 0.000 3/24576 360.0 6.498 6.498 6.498 -0.000 0.000 0.000 3/24576 370.0 6.321 6.321 6.321 -0.000 0.000 0.000 3/24576 380.0 6.154 6.154 6.154 -0.000 0.000 0.000 3/24576 390.0 5.996 5.996 5.996 -0.000 0.000 0.000 3/24576 400.0 5.846 5.846 5.846 -0.000 0.000 0.000 3/24576 410.0 5.703 5.703 5.703 -0.000 0.000 0.000 3/24576 420.0 5.566 5.566 5.566 -0.000 0.000 0.000 3/24576 430.0 5.437 5.437 5.437 -0.000 0.000 0.000 3/24576 440.0 5.313 5.313 5.313 -0.000 0.000 0.000 3/24576 450.0 5.195 5.195 5.195 -0.000 0.000 0.000 3/24576 460.0 5.082 5.082 5.082 -0.000 0.000 0.000 3/24576 470.0 4.974 4.974 4.974 -0.000 0.000 0.000 3/24576 480.0 4.870 4.870 4.870 -0.000 0.000 0.000 3/24576 490.0 4.770 4.770 4.770 -0.000 0.000 0.000 3/24576 500.0 4.675 4.675 4.675 -0.000 0.000 0.000 3/24576 510.0 4.583 4.583 4.583 -0.000 0.000 0.000 3/24576 520.0 4.495 4.495 4.495 -0.000 0.000 0.000 3/24576 530.0 4.411 4.411 4.411 -0.000 0.000 0.000 3/24576 540.0 4.329 4.329 4.329 -0.000 0.000 0.000 3/24576 550.0 4.250 4.250 4.250 -0.000 0.000 0.000 3/24576 560.0 4.174 4.174 4.174 -0.000 0.000 0.000 3/24576 570.0 4.101 4.101 4.101 -0.000 0.000 0.000 3/24576 580.0 4.031 4.031 4.031 -0.000 0.000 0.000 3/24576 590.0 3.962 3.962 3.962 -0.000 0.000 0.000 3/24576 600.0 3.896 3.896 3.896 -0.000 0.000 0.000 3/24576 610.0 3.833 3.833 3.833 -0.000 0.000 0.000 3/24576 620.0 3.771 3.771 3.771 -0.000 0.000 0.000 3/24576 630.0 3.711 3.711 3.711 -0.000 0.000 0.000 3/24576 640.0 3.653 3.653 3.653 -0.000 0.000 0.000 3/24576 650.0 3.597 3.597 3.597 -0.000 0.000 0.000 3/24576 660.0 3.543 3.543 3.543 -0.000 0.000 0.000 3/24576 670.0 3.490 3.490 3.490 -0.000 0.000 0.000 3/24576 680.0 3.439 3.439 3.439 -0.000 0.000 0.000 3/24576 690.0 3.389 3.389 3.389 -0.000 0.000 0.000 3/24576 700.0 3.341 3.341 3.341 -0.000 0.000 0.000 3/24576 710.0 3.294 3.294 3.294 -0.000 0.000 0.000 3/24576 720.0 3.248 3.248 3.248 -0.000 0.000 0.000 3/24576 730.0 3.204 3.204 3.204 -0.000 0.000 0.000 3/24576 740.0 3.161 3.161 3.161 -0.000 0.000 0.000 3/24576 750.0 3.118 3.118 3.118 -0.000 0.000 0.000 3/24576 760.0 3.078 3.078 3.078 -0.000 0.000 0.000 3/24576 770.0 3.038 3.038 3.038 -0.000 0.000 0.000 3/24576 780.0 2.999 2.999 2.999 -0.000 0.000 0.000 3/24576 790.0 2.961 2.961 2.961 -0.000 0.000 0.000 3/24576 800.0 2.924 2.924 2.924 -0.000 0.000 0.000 3/24576 810.0 2.888 2.888 2.888 -0.000 0.000 0.000 3/24576 820.0 2.853 2.853 2.853 -0.000 0.000 0.000 3/24576 830.0 2.819 2.819 2.819 -0.000 0.000 0.000 3/24576 840.0 2.785 2.785 2.785 -0.000 0.000 0.000 3/24576 850.0 2.752 2.752 2.752 -0.000 0.000 0.000 3/24576 860.0 2.720 2.720 2.720 -0.000 0.000 0.000 3/24576 870.0 2.689 2.689 2.689 -0.000 0.000 0.000 3/24576 880.0 2.659 2.659 2.659 -0.000 0.000 0.000 3/24576 890.0 2.629 2.629 2.629 -0.000 0.000 0.000 3/24576 900.0 2.600 2.600 2.600 -0.000 0.000 0.000 3/24576 910.0 2.571 2.571 2.571 -0.000 0.000 0.000 3/24576 920.0 2.543 2.543 2.543 -0.000 0.000 0.000 3/24576 930.0 2.516 2.516 2.516 -0.000 0.000 0.000 3/24576 940.0 2.490 2.490 2.490 -0.000 0.000 0.000 3/24576 950.0 2.463 2.463 2.463 -0.000 0.000 0.000 3/24576 960.0 2.438 2.438 2.438 -0.000 0.000 0.000 3/24576 970.0 2.413 2.413 2.413 -0.000 0.000 0.000 3/24576 980.0 2.388 2.388 2.388 -0.000 0.000 0.000 3/24576 990.0 2.364 2.364 2.364 -0.000 0.000 0.000 3/24576 1000.0 2.341 2.341 2.341 -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 2026-01-07 18:31:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|