# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b3117342-de25-4986-82ac-004608b8701b/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 SrO / Fm-3m (225) / materials id 2472](https://mdr.nims.go.jp/datasets/7e0b1d91-1dec-42fb-989f-bbdcccaa8b10) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:10:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.566993035000000 2.566993035000000 b 2.566993035000000 0.000000000000000 2.566993035000000 c 2.566993035000000 2.566993035000000 0.000000000000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.133986070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.133986070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.133986070000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 6 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 7 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 10.267972139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.267972139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.267972139999999Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 2 34 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 2 35 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 2 36 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 2 37 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 2 38 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 2 39 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 2 40 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 2 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 2 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 2 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 2 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 2 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 2 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 2 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 2 50 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 2 51 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 2 52 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 2 53 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 2 54 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 2 55 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 2 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 2 57 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 2 58 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 2 59 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 2 60 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 2 61 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 2 62 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 2 63 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 2 64 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.8831539 0.0000000 0.0000000 0.0000000 3.8831539 0.0000000 0.0000000 0.0000000 3.8831539-------------------------- Born effective charges -------------------------- 1 O -2.4586419 0.0000000 0.0000000 0.0000000 -2.4586419 0.0000000 0.0000000 0.0000000 -2.4586419 2 Sr 2.4586419 0.0000000 0.0000000 0.0000000 2.4586419 0.0000000 0.0000000 0.0000000 2.4586419----------------------------------------------------------------------------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 19:10:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:10:21]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.566993035000000 2.566993035000000 b 2.566993035000000 0.000000000000000 2.566993035000000 c 2.566993035000000 2.566993035000000 0.000000000000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620-------------------------------- supercell ---------------------------------Lattice vectors: a 10.267972139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.267972139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.267972139999999Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 33 50 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 33 51 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 33 52 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 33 53 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 33 54 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 33 55 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 33 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 33 57 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 33 58 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 33 59 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 33 60 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 33 61 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 33 62 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 33 63 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 33 64 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.8831539 0.0000000 0.0000000 0.0000000 3.8831539 0.0000000 0.0000000 0.0000000 3.8831539-------------------------- Born effective charges -------------------------- 1 O -2.4586419 0.0000000 0.0000000 0.0000000 -2.4586419 0.0000000 0.0000000 0.0000000 -2.4586419 2 Sr 2.4586419 0.0000000 0.0000000 0.0000000 2.4586419 0.0000000 0.0000000 0.0000000 2.4586419----------------------------------------------------------------------------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: -0.00000003 (zyy) -0.00000003 (zyy) -0.00000003 (zyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:10:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:10:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.566993035000000 2.566993035000000 b 2.566993035000000 0.000000000000000 2.566993035000000 c 2.566993035000000 2.566993035000000 0.000000000000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620-------------------------------- supercell ---------------------------------Lattice vectors: a 10.267972139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.267972139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.267972139999999Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 Sr 0.25000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.75000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.25000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.75000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.25000000000000 0.00000000000000 0.50000000000000 87.620 > 33 38 Sr 0.75000000000000 0.00000000000000 0.50000000000000 87.620 > 33 39 Sr 0.25000000000000 0.50000000000000 0.50000000000000 87.620 > 33 40 Sr 0.75000000000000 0.50000000000000 0.50000000000000 87.620 > 33 41 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 33 42 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 33 43 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 33 44 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 33 45 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 33 46 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 33 47 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 33 48 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 33 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 33 50 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 33 51 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 33 52 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 33 53 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 33 54 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 33 55 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 33 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 33 57 Sr 0.00000000000000 0.25000000000000 0.00000000000000 87.620 > 33 58 Sr 0.50000000000000 0.25000000000000 0.00000000000000 87.620 > 33 59 Sr 0.00000000000000 0.75000000000000 0.00000000000000 87.620 > 33 60 Sr 0.50000000000000 0.75000000000000 0.00000000000000 87.620 > 33 61 Sr 0.00000000000000 0.25000000000000 0.50000000000000 87.620 > 33 62 Sr 0.50000000000000 0.25000000000000 0.50000000000000 87.620 > 33 63 Sr 0.00000000000000 0.75000000000000 0.50000000000000 87.620 > 33 64 Sr 0.50000000000000 0.75000000000000 0.50000000000000 87.620 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.8831539 0.0000000 0.0000000 0.0000000 3.8831539 0.0000000 0.0000000 0.0000000 3.8831539-------------------------- Born effective charges -------------------------- 1 O -2.4586419 0.0000000 0.0000000 0.0000000 -2.4586419 0.0000000 0.0000000 0.0000000 -2.4586419 2 Sr 2.4586419 0.0000000 0.0000000 0.0000000 2.4586419 0.0000000 0.0000000 0.0000000 2.4586419----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000003 (zyy) -0.00000003 (zyy) -0.00000003 (zyy)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 ... [ 17 17 17 ]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: 1.28, Number of G-points: 307, Lambda: 0.26Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/165) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/165) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.658 ( -18.790 18.790 18.790) 32.545 0.658 ( -18.790 18.790 18.790) 32.545 1.175 ( -33.932 33.932 33.932) 58.771 6.195 ( -2.204 2.204 2.204) 3.818 6.195 ( -2.204 2.204 2.204) 3.818 13.679 ( 2.545 -2.545 -2.545) 4.408======================= Grid point 2 (3/165) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( -17.159 17.159 17.159) 29.720 1.279 ( -17.159 17.159 17.159) 29.720 2.323 ( -32.728 32.728 32.728) 56.686 6.319 ( -5.172 5.172 5.172) 8.958 6.319 ( -5.172 5.172 5.172) 8.958 13.557 ( 4.411 -4.411 -4.411) 7.640======================= Grid point 3 (4/165) =======================q-point: ( 0.18 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.827 ( -14.610 14.610 14.610) 25.305 1.827 ( -14.610 14.610 14.610) 25.305 3.415 ( -30.657 30.657 30.657) 53.099 6.558 ( -8.716 8.716 8.716) 15.096 6.558 ( -8.716 8.716 8.716) 15.096 13.388 ( 5.265 -5.265 -5.265) 9.119======================= Grid point 4 (5/165) =======================q-point: ( 0.24 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.279 ( -11.676 11.676 11.676) 20.224 2.279 ( -11.676 11.676 11.676) 20.224 4.420 ( -27.637 27.637 27.637) 47.868 6.911 ( -11.566 11.566 11.566) 20.033 6.911 ( -11.566 11.566 11.566) 20.033 13.205 ( 5.223 -5.223 -5.223) 9.046======================= Grid point 5 (6/165) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.632 ( -8.901 8.901 8.901) 15.416 2.632 ( -8.901 8.901 8.901) 15.416 5.303 ( -23.563 23.563 23.563) 40.812 7.329 ( -12.378 12.378 12.378) 21.439 7.329 ( -12.378 12.378 12.378) 21.439 13.035 ( 4.641 -4.641 -4.641) 8.038======================= Grid point 6 (7/165) =======================q-point: ( 0.35 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.894 ( -6.381 6.381 6.381) 11.052 2.894 ( -6.381 6.381 6.381) 11.052 6.026 ( -18.303 18.303 18.303) 31.701 7.733 ( -10.752 10.752 10.752) 18.624 7.733 ( -10.752 10.752 10.752) 18.624 12.890 ( 3.763 -3.763 -3.763) 6.518======================= Grid point 7 (8/165) =======================q-point: ( 0.41 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.071 ( -3.907 3.907 3.907) 6.767 3.071 ( -3.907 3.907 3.907) 6.767 6.547 ( -11.754 11.754 11.754) 20.359 8.046 ( -7.192 7.192 7.192) 12.456 8.046 ( -7.192 7.192 7.192) 12.456 12.780 ( 2.556 -2.556 -2.556) 4.428======================= Grid point 8 (9/165) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 489Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.161 ( -1.325 1.325 1.325) 2.295 3.161 ( -1.325 1.325 1.325) 2.295 6.821 ( -4.076 4.076 4.076) 7.060 8.215 ( -2.514 2.514 2.514) 4.354 8.215 ( -2.514 2.514 2.514) 4.354 12.719 ( 0.925 -0.925 -0.925) 1.602======================= Grid point 18 (10/165) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.739 ( 0.000 -0.000 31.623) 31.623 0.739 ( 0.000 -0.000 31.623) 31.623 1.366 ( 0.000 -0.000 57.919) 57.919 6.219 ( 0.000 -0.000 5.075) 5.075 6.219 ( 0.000 -0.000 5.075) 5.075 13.648 ( -0.000 0.000 -6.692) 6.692======================= Grid point 19 (11/165) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.213 ( -9.595 9.595 26.929) 30.155 1.232 ( -10.301 10.301 27.329) 30.969 2.212 ( -16.885 16.885 49.210) 54.697 6.304 ( -1.807 1.807 7.403) 7.831 6.315 ( -2.381 2.381 7.393) 8.123 13.539 ( 1.218 -1.218 -9.752) 9.903======================= Grid point 20 (12/165) =======================q-point: ( 0.18 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( -11.140 11.140 21.901) 26.979 1.768 ( -10.426 10.426 23.521) 27.760 3.188 ( -23.080 23.080 39.586) 51.307 6.490 ( -5.940 5.940 10.000) 13.060 6.506 ( -5.726 5.726 9.832) 12.737 13.377 ( 2.071 -2.071 -11.635) 11.998======================= Grid point 21 (13/165) =======================q-point: ( 0.24 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.207 ( -9.799 9.799 17.708) 22.486 2.233 ( -8.237 8.237 20.124) 23.252 4.149 ( -24.757 24.757 31.569) 47.142 6.803 ( -9.302 9.302 11.723) 17.621 6.805 ( -9.940 9.940 12.628) 18.897 13.188 ( 2.023 -2.023 -12.622) 12.942======================= Grid point 22 (14/165) =======================q-point: ( 0.29 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.588 ( -7.484 7.484 14.117) 17.643 2.606 ( -5.768 5.768 17.116) 18.961 5.029 ( -23.722 23.722 24.320) 41.436 7.185 ( -11.601 11.601 12.154) 20.417 7.214 ( -11.860 11.860 14.059) 21.886 13.002 ( 1.231 -1.231 -13.169) 13.284======================= Grid point 23 (15/165) =======================q-point: ( 0.35 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.875 ( -5.073 5.073 10.907) 13.055 2.893 ( -3.461 3.461 14.657) 15.452 5.778 ( -20.608 20.608 17.018) 33.749 7.588 ( -11.535 11.535 10.779) 19.552 7.641 ( -10.907 10.907 13.516) 20.509 12.834 ( -0.039 0.039 -13.542) 13.543======================= Grid point 24 (16/165) =======================q-point: ( 0.41 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.071 ( -2.752 2.752 7.782) 8.701 3.102 ( -1.120 1.120 12.565) 12.664 6.347 ( -15.701 15.701 9.163) 24.021 7.936 ( -9.041 9.041 7.964) 15.063 7.997 ( -7.471 7.471 10.998) 15.251 12.698 ( -1.710 1.710 -13.505) 13.720======================= Grid point 25 (17/165) =======================q-point: ( 0.47 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.179 ( -0.435 0.435 4.567) 4.609 3.231 ( 1.485 -1.485 10.600) 10.806 6.693 ( -9.241 9.241 0.837) 13.096 8.168 ( -4.735 4.735 4.340) 7.980 8.217 ( -2.573 2.573 6.641) 7.573 12.610 ( -3.739 3.739 -12.421) 13.500======================= Grid point 26 (18/165) =======================q-point: (-0.47 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.196 ( 1.906 -1.906 1.339) 3.010 3.275 ( 4.366 -4.366 8.665) 10.640 6.782 ( -1.666 1.666 -7.231) 7.605 8.244 ( 0.575 -0.575 0.425) 0.917 8.260 ( 2.544 -2.544 0.723) 3.670 12.590 ( -5.753 5.753 -9.970) 12.868======================= Grid point 27 (19/165) =======================q-point: (-0.41 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.123 ( 4.193 -4.193 -1.649) 6.155 3.229 ( 7.365 -7.365 6.743) 12.407 6.606 ( 6.279 -6.279 -14.145) 16.701 8.121 ( 6.848 -6.848 -5.602) 11.188 8.150 ( 6.062 -6.062 -3.390) 9.219 12.643 ( -7.147 7.147 -6.745) 12.152======================= Grid point 28 (20/165) =======================q-point: (-0.35 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.968 ( 6.398 -6.398 -4.140) 9.950 3.092 ( 10.312 -10.312 4.719) 15.327 6.181 ( 13.767 -13.767 -19.331) 27.436 7.833 ( 9.908 -9.908 -10.461) 17.486 7.896 ( 10.813 -10.813 -6.643) 16.673 12.756 ( -7.738 7.738 -3.698) 11.552======================= Grid point 29 (21/165) =======================q-point: (-0.29 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.737 ( 8.698 -8.698 -6.013) 13.692 2.863 ( 13.176 -13.176 2.310) 18.776 5.547 ( 20.336 -20.336 -22.454) 36.487 7.450 ( 11.577 -11.577 -12.346) 20.506 7.521 ( 13.806 -13.806 -8.671) 21.364 12.907 ( -7.872 7.872 -1.305) 11.209======================= Grid point 30 (22/165) =======================q-point: (-0.24 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.431 ( 11.457 -11.457 -7.242) 17.748 2.539 ( 16.028 -16.028 -0.687) 22.678 4.750 ( 26.034 -26.034 -23.151) 43.492 7.045 ( 11.619 -11.619 -10.791) 19.658 7.092 ( 14.184 -14.184 -8.785) 21.899 13.083 ( -7.875 7.875 0.360) 11.143======================= Grid point 31 (23/165) =======================q-point: (-0.18 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 14.910 -14.910 -7.602) 22.415 2.113 ( 18.823 -18.823 -3.768) 26.885 3.839 ( 31.154 -31.154 -20.865) 48.749 6.692 ( 10.081 -10.081 -6.719) 15.761 6.698 ( 11.872 -11.872 -6.798) 18.113 13.272 ( -7.669 7.669 1.202) 10.912======================= Grid point 32 (24/165) =======================q-point: (-0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( 18.728 -18.728 -6.115) 27.182 1.599 ( 21.272 -21.272 -5.064) 30.506 2.863 ( 35.919 -35.919 -14.385) 52.795 6.410 ( 8.037 -8.037 -3.448) 11.878 6.437 ( 7.654 -7.654 -2.346) 11.076 13.454 ( -6.867 6.867 1.062) 9.770======================= Grid point 33 (25/165) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( 22.763 -22.763 0.000) 32.192 1.067 ( 21.880 -21.880 0.000) 30.943 1.898 ( 39.802 -39.802 0.000) 56.288 6.249 ( 4.426 -4.426 0.000) 6.260 6.280 ( 5.168 -5.168 0.000) 7.309 13.600 ( -5.165 5.165 0.000) 7.304======================= Grid point 36 (26/165) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( 0.000 -0.000 29.018) 29.018 1.437 ( 0.000 -0.000 29.018) 29.018 2.620 ( 0.000 -0.000 50.926) 50.926 6.378 ( 0.000 -0.000 8.428) 8.428 6.378 ( 0.000 -0.000 8.428) 8.428 13.410 ( -0.000 0.000 -14.264) 14.264======================= Grid point 37 (27/165) =======================q-point: ( 0.18 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.824 ( -5.395 5.395 25.779) 26.885 1.852 ( -7.182 7.182 26.227) 28.125 3.292 ( -10.060 10.060 43.795) 46.048 6.509 ( -2.747 2.747 9.919) 10.652 6.515 ( -3.144 3.144 9.567) 10.549 13.225 ( -0.071 0.071 -17.889) 17.889======================= Grid point 38 (28/165) =======================q-point: ( 0.24 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.241 ( -6.857 6.857 21.465) 23.554 2.314 ( -7.518 7.518 23.623) 25.905 4.049 ( -16.358 16.358 34.387) 41.445 6.746 ( -6.913 6.913 10.663) 14.466 6.748 ( -7.339 7.339 11.853) 15.755 13.011 ( -0.618 0.618 -20.498) 20.517======================= Grid point 39 (29/165) =======================q-point: ( 0.29 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.614 ( -6.037 6.037 17.368) 19.353 2.719 ( -4.958 4.958 21.745) 22.848 4.806 ( -19.581 19.581 25.027) 37.325 7.070 ( -10.149 10.149 11.041) 18.108 7.109 ( -11.107 11.107 13.365) 20.624 12.790 ( -1.682 1.682 -22.422) 22.548======================= Grid point 40 (30/165) =======================q-point: ( 0.35 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.910 ( -4.232 4.232 13.703) 14.952 3.040 ( -2.135 2.135 20.248) 20.472 5.498 ( -19.723 19.723 16.093) 32.202 7.445 ( -11.520 11.520 10.174) 19.207 7.536 ( -11.987 11.987 13.762) 21.835 12.579 ( -3.228 3.228 -23.980) 24.410======================= Grid point 41 (31/165) =======================q-point: ( 0.41 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.120 ( -2.117 2.117 10.315) 10.741 3.283 ( 0.459 -0.459 18.910) 18.921 6.059 ( -17.170 17.170 7.275) 25.349 7.807 ( -10.434 10.434 8.120) 16.842 7.942 ( -9.514 9.514 12.634) 18.456 12.395 ( -5.314 5.314 -24.806) 25.919======================= Grid point 42 (32/165) =======================q-point: ( 0.47 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.243 ( 0.115 -0.115 7.018) 7.020 3.452 ( 3.096 -3.096 17.549) 18.087 6.436 ( -12.512 12.512 -1.354) 17.747 8.089 ( -7.131 7.131 5.321) 11.402 8.233 ( -4.372 4.372 9.272) 11.145 12.267 ( -7.994 7.994 -23.708) 26.265======================= Grid point 43 (33/165) =======================q-point: ( 0.53 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.276 ( 2.401 -2.401 3.816) 5.108 3.541 ( 5.972 -5.972 16.069) 18.153 6.593 ( -6.333 6.333 -9.174) 12.821 8.243 ( -2.255 2.255 2.225) 3.888 8.336 ( 1.814 -1.814 3.220) 4.117 12.230 ( -10.687 10.687 -19.719) 24.845======================= Grid point 44 (34/165) =======================q-point: (-0.41 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.222 ( 4.633 -4.633 0.924) 6.616 3.544 ( 9.059 -9.059 14.399) 19.273 6.515 ( 0.781 -0.781 -15.433) 15.473 8.227 ( 6.975 -6.975 -3.915) 10.613 8.238 ( 3.425 -3.425 -0.840) 4.916 12.303 ( -12.201 12.201 -13.846) 22.124======================= Grid point 45 (35/165) =======================q-point: (-0.35 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.088 ( 6.707 -6.707 -1.373) 9.584 3.454 ( 12.211 -12.211 12.327) 21.217 6.210 ( 8.162 -8.162 -19.441) 22.610 7.950 ( 10.117 -10.117 -9.146) 16.981 8.069 ( 9.017 -9.017 -3.503) 13.225 12.458 ( -12.123 12.123 -8.319) 19.056======================= Grid point 46 (36/165) =======================q-point: (-0.29 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.887 ( 8.677 -8.677 -2.858) 12.599 3.264 ( 15.289 -15.289 9.451) 23.597 5.709 ( 15.182 -15.182 -20.422) 29.631 7.581 ( 11.551 -11.551 -10.717) 19.538 7.757 ( 13.456 -13.456 -5.192) 19.725 12.655 ( -11.176 11.176 -4.273) 16.373======================= Grid point 47 (37/165) =======================q-point: (-0.24 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.627 ( 10.819 -10.819 -3.385) 15.670 2.967 ( 18.158 -18.158 5.550) 26.272 5.065 ( 21.603 -21.603 -17.612) 35.264 7.199 ( 11.676 -11.676 -8.642) 18.637 7.356 ( 15.651 -15.651 -5.240) 22.746 12.867 ( -10.165 10.165 -1.673) 14.473======================= Grid point 48 (38/165) =======================q-point: (-0.18 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( 13.462 -13.462 -2.685) 19.227 2.562 ( 20.532 -20.532 1.492) 29.075 4.335 ( 27.534 -27.534 -10.713) 40.385 6.865 ( 10.705 -10.705 -4.276) 15.731 6.949 ( 14.980 -14.980 -3.328) 21.444 13.080 ( -9.324 9.324 -0.270) 13.189======================= Grid point 49 (39/165) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.953 ( 16.488 -16.488 0.000) 23.318 2.078 ( 21.893 -21.893 0.000) 30.961 3.577 ( 32.767 -32.767 0.000) 46.339 6.614 ( 9.162 -9.162 0.000) 12.956 6.618 ( 11.920 -11.920 0.000) 16.857 13.283 ( -8.366 8.366 0.000) 11.832======================= Grid point 54 (40/165) =======================q-point: ( 0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.062 ( 0.000 -0.000 25.414) 25.414 2.062 ( 0.000 -0.000 25.414) 25.414 3.677 ( 0.000 -0.000 40.954) 40.954 6.585 ( 0.000 -0.000 9.158) 9.158 6.585 ( 0.000 -0.000 9.158) 9.158 12.986 ( -0.000 0.000 -22.953) 22.953======================= Grid point 55 (41/165) =======================q-point: ( 0.24 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.380 ( -3.234 3.234 22.576) 23.035 2.419 ( -6.151 6.151 23.155) 24.735 4.187 ( -6.459 6.459 33.994) 35.200 6.733 ( -3.966 3.966 8.995) 10.600 6.736 ( -4.316 4.316 9.512) 11.302 12.712 ( -1.245 1.245 -26.985) 27.042======================= Grid point 56 (42/165) =======================q-point: ( 0.29 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.706 ( -4.125 4.125 18.944) 19.822 2.835 ( -6.997 6.997 21.587) 23.747 4.735 ( -11.492 11.492 25.181) 29.970 6.973 ( -8.042 8.042 8.815) 14.389 7.010 ( -9.455 9.455 10.709) 17.131 12.430 ( -2.873 2.873 -30.186) 30.459======================= Grid point 57 (43/165) =======================q-point: ( 0.35 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.990 ( -3.355 3.355 15.311) 16.029 3.213 ( -4.406 4.406 21.093) 21.994 5.276 ( -14.850 14.850 15.753) 26.253 7.292 ( -10.917 10.917 8.129) 17.448 7.401 ( -12.756 12.756 11.950) 21.638 12.156 ( -4.768 4.768 -32.809) 33.495======================= Grid point 58 (44/165) =======================q-point: ( 0.41 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.205 ( -1.715 1.715 11.871) 12.116 3.516 ( -1.031 1.031 21.039) 21.090 5.755 ( -15.463 15.463 6.349) 22.771 7.640 ( -11.564 11.564 6.743) 17.690 7.838 ( -12.358 12.358 12.501) 21.488 11.905 ( -7.250 7.250 -34.503) 35.995======================= Grid point 59 (45/165) =======================q-point: ( 0.47 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.339 ( 0.312 -0.312 8.581) 8.593 3.742 ( 2.270 -2.270 20.875) 21.121 6.111 ( -13.366 13.366 -2.523) 19.069 7.955 ( -9.742 9.742 4.850) 14.606 8.213 ( -7.754 7.754 10.894) 15.457 11.716 ( -10.866 10.866 -33.610) 36.956======================= Grid point 60 (46/165) =======================q-point: ( 0.53 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.387 ( 2.498 -2.498 5.452) 6.496 3.889 ( 5.577 -5.577 20.301) 21.780 6.299 ( -9.245 9.245 -10.175) 16.566 8.181 ( -5.821 5.821 2.747) 8.678 8.405 ( -0.294 0.294 5.327) 5.343 11.657 ( -15.174 15.174 -27.936) 35.227======================= Grid point 61 (47/165) =======================q-point: (-0.41 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.351 ( 4.665 -4.665 2.665) 7.115 3.948 ( 8.994 -8.994 19.033) 22.892 6.299 ( -3.754 3.754 -15.830) 16.697 8.274 ( -0.451 0.451 0.664) 0.921 8.345 ( 6.453 -6.453 -2.442) 9.446 11.772 ( -17.734 17.734 -18.706) 31.288======================= Grid point 62 (48/165) =======================q-point: (-0.35 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.238 ( 6.645 -6.645 0.501) 9.412 3.908 ( 12.456 -12.456 16.549) 24.170 6.113 ( 2.538 -2.538 -18.489) 18.834 8.087 ( 10.242 -10.242 -7.506) 16.313 8.213 ( 5.531 -5.531 -1.143) 7.906 12.014 ( -17.269 17.269 -10.372) 26.533======================= Grid point 63 (49/165) =======================q-point: (-0.29 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.063 ( 8.368 -8.368 -0.789) 11.860 3.751 ( 15.743 -15.743 12.137) 25.357 5.773 ( 9.086 -9.086 -16.802) 21.152 7.740 ( 11.730 -11.730 -7.943) 18.392 8.001 ( 11.075 -11.075 -2.223) 15.820 12.301 ( -15.101 15.101 -4.848) 21.900======================= Grid point 64 (50/165) =======================q-point: (-0.24 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.842 ( 9.941 -9.941 -1.024) 14.096 3.461 ( 18.485 -18.485 5.836) 26.785 5.332 ( 15.578 -15.578 -10.098) 24.235 7.391 ( 11.965 -11.965 -4.801) 17.589 7.672 ( 14.998 -14.998 -1.970) 21.302 12.585 ( -12.743 12.743 -1.630) 18.095======================= Grid point 65 (51/165) =======================q-point: (-0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.588 ( 11.613 -11.613 0.000) 16.423 3.046 ( 20.223 -20.223 0.000) 28.600 4.842 ( 21.910 -21.910 0.000) 30.985 7.093 ( 11.462 -11.462 0.000) 16.210 7.294 ( 16.349 -16.349 0.000) 23.121 12.846 ( -10.848 10.848 0.000) 15.341======================= Grid point 72 (52/165) =======================q-point: ( 0.24 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.598 ( 0.000 -0.000 21.320) 21.320 2.598 ( 0.000 -0.000 21.320) 21.320 4.489 ( 0.000 -0.000 29.914) 29.914 6.780 ( 0.000 -0.000 7.537) 7.537 6.780 ( 0.000 -0.000 7.537) 7.537 12.357 ( -0.000 0.000 -31.813) 31.813======================= Grid point 73 (53/165) =======================q-point: ( 0.29 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.853 ( -1.976 1.976 18.674) 18.882 2.908 ( -6.227 6.227 19.375) 21.282 4.844 ( -3.979 3.979 23.463) 24.128 6.913 ( -4.666 4.666 6.499) 9.262 6.930 ( -6.116 6.116 7.189) 11.247 11.993 ( -1.990 1.990 -35.425) 35.537======================= Grid point 74 (54/165) =======================q-point: ( 0.35 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.102 ( -2.384 2.384 15.496) 15.858 3.296 ( -8.033 8.033 18.562) 21.763 5.200 ( -7.393 7.393 15.531) 18.722 7.140 ( -8.937 8.937 5.616) 13.831 7.229 ( -12.077 12.077 8.346) 19.009 11.639 ( -4.078 4.078 -38.291) 38.723======================= Grid point 75 (55/165) =======================q-point: ( 0.41 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.308 ( -1.512 1.512 12.244) 12.429 3.676 ( -5.864 5.864 19.158) 20.876 5.529 ( -10.029 10.029 6.595) 15.642 7.437 ( -11.545 11.545 4.603) 16.964 7.655 ( -15.034 15.034 10.363) 23.653 11.308 ( -6.544 6.544 -40.419) 41.464======================= Grid point 76 (56/165) =======================q-point: ( 0.47 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.447 ( 0.126 -0.126 9.072) 9.074 3.994 ( -1.950 1.950 20.478) 20.663 5.795 ( -10.841 10.841 -2.555) 15.543 7.755 ( -11.729 11.729 3.426) 16.938 8.112 ( -12.635 12.635 11.660) 21.336 11.034 ( -10.680 10.680 -40.398) 43.129======================= Grid point 77 (57/165) =======================q-point: ( 0.53 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.508 ( 2.125 -2.125 6.065) 6.768 4.230 ( 2.460 -2.460 21.527) 21.806 5.956 ( -9.651 9.651 -10.633) 17.302 8.034 ( -9.428 9.428 2.199) 13.514 8.435 ( -4.134 4.134 8.454) 10.278 10.917 ( -17.563 17.563 -34.354) 42.393======================= Grid point 78 (58/165) =======================q-point: (-0.41 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.489 ( 4.199 -4.199 3.401) 6.843 4.368 ( 7.006 -7.006 21.115) 23.324 5.991 ( -6.815 6.815 -16.067) 18.737 8.222 ( -5.067 5.067 1.017) 7.237 8.467 ( 5.301 -5.301 0.233) 7.501 11.070 ( -23.149 23.149 -21.548) 39.193======================= Grid point 79 (59/165) =======================q-point: (-0.35 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.397 ( 6.115 -6.115 1.346) 8.751 4.382 ( 11.405 -11.405 17.533) 23.823 5.909 ( -2.662 2.662 -16.689) 17.108 8.249 ( 10.120 -10.120 -4.784) 15.090 8.280 ( 0.627 -0.627 0.007) 0.887 11.432 ( -23.114 23.114 -10.208) 34.245======================= Grid point 80 (60/165) =======================q-point: (-0.29 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.245 ( 7.708 -7.708 0.152) 10.902 4.235 ( 15.066 -15.066 9.576) 23.359 5.748 ( 2.669 -2.669 -10.620) 11.271 7.940 ( 11.763 -11.763 -4.012) 17.113 8.193 ( 6.655 -6.655 -0.509) 9.425 11.853 ( -19.867 19.867 -3.529) 28.317======================= Grid point 81 (61/165) =======================q-point: (-0.24 0.24 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.054 ( 8.947 -8.947 0.000) 12.654 3.914 ( 17.435 -17.435 0.000) 24.656 5.554 ( 8.972 -8.972 0.000) 12.688 7.640 ( 12.139 -12.139 0.000) 17.167 7.974 ( 11.817 -11.817 0.000) 16.711 12.246 ( -16.034 16.034 0.000) 22.676======================= Grid point 90 (62/165) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.037 ( 0.000 -0.000 16.952) 16.952 3.037 ( 0.000 -0.000 16.952) 16.952 5.053 ( 0.000 -0.000 19.569) 19.569 6.921 ( 0.000 -0.000 4.703) 4.703 6.921 ( 0.000 -0.000 4.703) 4.703 11.544 ( -0.000 0.000 -38.439) 38.439======================= Grid point 91 (63/165) =======================q-point: ( 0.35 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.233 ( -1.219 1.219 14.387) 14.490 3.304 ( -6.992 6.992 15.161) 18.101 5.271 ( -1.943 1.943 14.126) 14.391 7.026 ( -5.163 5.163 3.468) 8.084 7.062 ( -8.138 8.138 4.406) 12.323 11.117 ( -1.963 1.963 -40.087) 40.183======================= Grid point 92 (64/165) =======================q-point: ( 0.41 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.412 ( -1.288 1.288 11.476) 11.620 3.680 ( -10.180 10.180 14.745) 20.608 5.459 ( -3.471 3.471 7.446) 8.918 7.232 ( -9.555 9.555 2.568) 13.754 7.397 ( -15.372 15.372 6.470) 22.682 10.716 ( -3.688 3.688 -41.063) 41.393======================= Grid point 93 (65/165) =======================q-point: ( 0.47 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.546 ( -0.299 0.299 8.507) 8.517 4.082 ( -9.094 9.094 16.074) 20.585 5.594 ( -4.666 4.666 -0.510) 6.619 7.509 ( -12.016 12.016 1.837) 17.093 7.888 ( -18.081 18.081 10.373) 27.594 10.355 ( -6.488 6.488 -41.333) 42.339======================= Grid point 94 (66/165) =======================q-point: ( 0.53 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.616 ( 1.351 -1.351 5.653) 5.967 4.448 ( -4.967 4.967 18.918) 20.180 5.654 ( -5.492 5.492 -9.266) 12.091 7.806 ( -11.941 11.941 1.223) 16.932 8.389 ( -11.488 11.488 12.968) 20.787 10.117 ( -14.384 14.384 -38.132) 43.219======================= Grid point 95 (67/165) =======================q-point: ( 0.59 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.613 ( 3.253 -3.253 3.115) 5.555 4.723 ( 1.725 -1.725 21.362) 21.501 5.640 ( -6.617 6.617 -16.566) 19.026 8.065 ( -9.347 9.347 0.683) 13.236 8.597 ( 3.252 -3.252 5.462) 7.140 10.235 ( -26.883 26.883 -23.034) 44.452======================= Grid point 96 (68/165) =======================q-point: (-0.35 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.541 ( 5.085 -5.085 1.148) 7.282 4.815 ( 9.615 -9.615 15.383) 20.532 5.616 ( -7.451 7.451 -13.986) 17.511 8.235 ( -4.740 4.740 0.210) 6.707 8.444 ( 9.885 -9.885 -1.212) 14.032 10.729 ( -29.025 29.025 -7.592) 41.744======================= Grid point 97 (69/165) =======================q-point: (-0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.412 ( 6.612 -6.612 0.000) 9.351 4.628 ( 13.597 -13.597 0.000) 19.229 5.670 ( -3.636 3.636 0.000) 5.143 8.184 ( 11.401 -11.401 0.000) 16.123 8.280 ( 0.985 -0.985 0.000) 1.393 11.315 ( -25.024 25.024 0.000) 35.389======================= Grid point 108 (70/165) =======================q-point: ( 0.35 0.35 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.373 ( 0.000 -0.000 12.348) 12.348 3.373 ( 0.000 -0.000 12.348) 12.348 5.400 ( 0.000 -0.000 11.128) 11.128 6.996 ( 0.000 -0.000 2.010) 2.010 6.996 ( 0.000 -0.000 2.010) 2.010 10.640 ( -0.000 0.000 -39.199) 39.199======================= Grid point 109 (71/165) =======================q-point: ( 0.41 0.35 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.510 ( -0.773 0.773 9.795) 9.856 3.599 ( -8.117 8.117 10.521) 15.571 5.509 ( -0.177 0.177 7.043) 7.048 7.077 ( -5.462 5.462 1.146) 7.809 7.138 ( -10.541 10.541 2.378) 15.096 10.215 ( -0.910 0.910 -36.990) 37.012======================= Grid point 110 (72/165) =======================q-point: ( 0.47 0.35 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.625 ( -0.636 0.636 7.052) 7.109 3.964 ( -12.949 12.949 9.887) 20.811 5.562 ( 0.293 -0.293 2.149) 2.189 7.267 ( -9.924 9.924 0.671) 14.051 7.536 ( -19.816 19.816 5.796) 28.617 9.830 ( -1.132 1.132 -34.413) 34.451======================= Grid point 111 (73/165) =======================q-point: ( 0.53 0.35 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.694 ( 0.404 -0.404 4.351) 4.388 4.395 ( -13.988 13.988 10.597) 22.441 5.537 ( 1.420 -1.420 -3.526) 4.058 7.532 ( -12.315 12.315 0.419) 17.420 8.148 ( -23.279 23.279 12.428) 35.189 9.487 ( -3.057 3.057 -32.511) 32.797======================= Grid point 112 (74/165) =======================q-point: ( 0.59 0.35 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.703 ( 1.970 -1.970 1.915) 3.381 4.833 ( -12.239 12.239 12.944) 21.614 5.410 ( 2.911 -2.911 -9.992) 10.807 7.821 ( -12.090 12.090 0.236) 17.099 8.729 ( -4.215 4.215 16.445) 17.492 9.354 ( -22.925 22.925 -26.563) 41.914======================= Grid point 113 (75/165) =======================q-point: (-0.35 0.35 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.649 ( 3.637 -3.637 0.000) 5.144 5.153 ( 9.305 -9.305 0.000) 13.159 5.263 ( -13.425 13.425 0.000) 18.986 8.072 ( -9.342 9.342 0.000) 13.212 8.666 ( 9.415 -9.415 0.000) 13.315 9.954 ( -33.705 33.705 0.000) 47.666======================= Grid point 126 (76/165) =======================q-point: ( 0.41 0.41 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.601 ( 0.000 -0.000 7.521) 7.521 3.601 ( 0.000 -0.000 7.521) 7.521 5.582 ( 0.000 -0.000 5.110) 5.110 7.021 ( 0.000 -0.000 0.389) 0.389 7.021 ( 0.000 -0.000 0.389) 0.389 9.821 ( -0.000 0.000 -30.466) 30.466======================= Grid point 127 (77/165) =======================q-point: ( 0.47 0.41 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.680 ( -0.537 0.537 4.964) 5.022 3.783 ( -9.167 9.167 5.431) 14.056 5.614 ( 1.149 -1.149 2.537) 3.013 7.089 ( -5.610 5.610 0.098) 7.934 7.179 ( -13.223 13.223 1.267) 18.743 9.505 ( 1.021 -1.021 -23.107) 23.152======================= Grid point 128 (78/165) =======================q-point: ( 0.53 0.41 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.733 ( -0.329 0.329 2.379) 2.424 4.121 ( -15.193 15.193 3.585) 21.784 5.583 ( 2.985 -2.985 0.137) 4.224 7.273 ( -10.094 10.094 0.043) 14.275 7.651 ( -25.161 25.161 3.457) 35.751 9.239 ( 3.300 -3.300 -14.702) 15.425======================= Grid point 129 (79/165) =======================q-point: (-0.41 -0.59 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.744 ( 0.636 -0.636 0.000) 0.900 4.526 ( -17.415 17.415 0.000) 24.629 5.485 ( 5.232 -5.232 0.000) 7.400 7.536 ( -12.418 12.418 0.000) 17.561 8.365 ( -33.219 33.219 0.000) 46.979 9.030 ( 6.306 -6.306 0.000) 8.918======================= Grid point 145 (80/165) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.716 ( 0.000 -0.000 2.527) 2.527 3.716 ( 0.000 -0.000 2.527) 2.527 5.652 ( 0.000 -0.000 1.356) 1.356 7.023 ( -0.000 0.000 -0.040) 0.040 7.023 ( -0.000 0.000 -0.040) 0.040 9.322 ( -0.000 0.000 -11.664) 11.664======================= Grid point 146 (81/165) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 729Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.737 ( -0.463 0.463 0.000) 0.655 3.845 ( -9.611 9.611 0.000) 13.593 5.641 ( 1.661 -1.661 0.000) 2.349 7.089 ( -5.652 5.652 0.000) 7.993 7.194 ( -14.676 14.676 0.000) 20.754 9.229 ( 2.240 -2.240 0.000) 3.168======================= Grid point 330 (82/165) =======================q-point: ( 0.18 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.612 ( 0.000 12.851 24.598) 27.753 1.631 ( 0.000 15.643 26.183) 30.500 2.903 ( 0.000 23.370 44.440) 50.211 6.422 ( 0.000 4.776 9.956) 11.042 6.442 ( 0.000 5.446 8.613) 10.190 13.395 ( -0.000 -2.038 -12.908) 13.068======================= Grid point 331 (83/165) =======================q-point: ( 0.24 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.036 ( -3.883 11.057 20.787) 23.863 2.125 ( -2.286 16.517 23.585) 28.884 3.713 ( -11.000 24.900 36.286) 45.362 6.644 ( -3.490 8.278 10.181) 13.577 6.656 ( -3.523 9.740 12.413) 16.166 13.207 ( 0.101 -2.430 -15.024) 15.220======================= Grid point 332 (84/165) =======================q-point: ( 0.29 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.416 ( -5.298 7.918 17.223) 19.682 2.576 ( 0.512 15.217 20.896) 25.854 4.531 ( -17.773 23.817 27.985) 40.820 6.941 ( -8.311 10.325 11.193) 17.348 7.008 ( -6.318 14.054 14.369) 21.069 13.001 ( -0.686 -2.326 -16.456) 16.634======================= Grid point 333 (85/165) =======================q-point: ( 0.35 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.731 ( -5.069 5.120 14.269) 15.985 2.934 ( 4.181 12.934 18.211) 22.725 5.287 ( -20.739 20.863 20.007) 35.576 7.314 ( -11.459 11.426 11.363) 19.773 7.426 ( -7.584 14.977 14.438) 22.143 12.797 ( -2.375 -2.015 -17.639) 17.912======================= Grid point 334 (86/165) =======================q-point: ( 0.41 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.977 ( -3.734 3.075 11.597) 12.566 3.195 ( 7.131 10.001 15.754) 19.976 5.923 ( -20.284 16.333 11.986) 28.669 7.702 ( -11.250 11.138 10.086) 18.770 7.826 ( -6.899 12.111 12.730) 18.876 12.609 ( -5.020 -1.703 -18.612) 19.352======================= Grid point 335 (87/165) =======================q-point: ( 0.47 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.150 ( -1.428 1.592 8.702) 8.961 3.364 ( 9.194 6.433 13.669) 17.686 6.384 ( -16.999 10.441 3.723) 20.293 8.032 ( -7.476 9.293 7.181) 13.922 8.131 ( -4.526 6.515 9.694) 12.526 12.454 ( -8.733 -1.274 -18.709) 20.686======================= Grid point 336 (88/165) =======================q-point: ( 0.53 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.242 ( 1.732 0.478 5.322) 5.617 3.446 ( 10.684 2.242 12.031) 16.246 6.626 ( -11.499 3.593 -4.363) 12.813 8.227 ( -1.895 4.445 2.873) 5.622 8.290 ( -0.386 1.153 5.319) 5.457 12.363 ( -13.153 -0.497 -16.926) 21.441======================= Grid point 348 (89/165) =======================q-point: ( 0.24 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( 0.000 7.544 23.339) 24.528 2.214 ( 0.000 12.557 24.255) 27.313 3.852 ( 0.000 14.919 37.503) 40.362 6.654 ( 0.000 5.902 9.429) 11.123 6.673 ( 0.000 7.785 11.316) 13.736 13.000 ( -0.000 0.821 -21.735) 21.750======================= Grid point 349 (90/165) =======================q-point: ( 0.29 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.509 ( -2.194 6.317 20.188) 21.267 2.652 ( -1.707 14.031 22.004) 26.153 4.469 ( -8.274 17.258 28.970) 34.721 6.874 ( -4.994 8.708 9.627) 13.909 6.952 ( -3.309 13.270 12.722) 18.679 12.753 ( -1.040 1.755 -24.690) 24.775======================= Grid point 350 (91/165) =======================q-point: ( 0.35 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.814 ( -2.972 4.215 17.102) 17.863 3.051 ( 1.416 12.417 20.346) 23.878 5.084 ( -14.625 17.652 19.874) 30.339 7.184 ( -9.740 10.839 9.658) 17.482 7.329 ( -5.984 16.260 13.313) 21.851 12.503 ( -2.783 2.667 -27.113) 27.386======================= Grid point 351 (92/165) =======================q-point: ( 0.41 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.062 ( -2.214 2.425 14.135) 14.511 3.364 ( 5.214 9.298 19.105) 21.878 5.643 ( -17.738 15.943 10.849) 26.202 7.548 ( -11.632 11.793 8.855) 18.783 7.740 ( -7.186 14.863 12.861) 20.928 12.262 ( -5.433 3.466 -29.050) 29.756======================= Grid point 352 (93/165) =======================q-point: ( 0.47 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.241 ( -0.133 1.193 10.954) 11.019 3.585 ( 7.942 5.292 18.184) 20.537 6.084 ( -17.250 12.307 2.079) 21.292 7.898 ( -9.689 11.098 6.873) 16.257 8.101 ( -6.280 9.413 11.181) 15.908 12.052 ( -9.488 4.309 -29.614) 31.394======================= Grid point 353 (94/165) =======================q-point: ( 0.53 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.339 ( 2.863 0.214 7.466) 7.999 3.722 ( 9.750 0.750 17.428) 19.984 6.354 ( -13.844 7.235 -5.997) 16.732 8.158 ( -5.102 7.787 3.970) 10.121 8.329 ( -2.458 2.273 7.132) 7.879 11.918 ( -15.093 5.352 -27.047) 31.432======================= Grid point 354 (95/165) =======================q-point: (-0.41 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.350 ( 6.124 -0.864 4.021) 7.377 3.777 ( 11.384 -3.908 16.494) 20.419 6.424 ( -8.350 1.316 -12.697) 15.254 8.267 ( -0.013 0.371 0.715) 0.805 8.361 ( 3.542 -2.601 0.445) 4.417 11.914 ( -20.616 6.097 -20.718) 29.857======================= Grid point 355 (96/165) =======================q-point: (-0.35 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.274 ( 9.092 -2.136 1.106) 9.405 3.747 ( 13.315 -8.339 14.945) 21.684 6.286 ( -1.432 -4.877 -17.301) 18.032 8.143 ( 6.241 -9.899 -5.897) 13.104 8.250 ( 7.082 -3.743 -2.341) 8.345 12.046 ( -23.469 5.784 -13.173) 27.527======================= Grid point 356 (97/165) =======================q-point: (-0.29 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.123 ( 11.578 -3.513 -0.933) 12.136 3.620 ( 15.555 -12.374 12.282) 23.365 5.958 ( 6.266 -10.761 -18.887) 22.623 7.826 ( 9.494 -12.122 -9.696) 18.196 8.034 ( 10.694 -10.352 -3.624) 15.319 12.261 ( -23.312 4.630 -7.218) 24.840======================= Grid point 357 (98/165) =======================q-point: (-0.24 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.911 ( 13.734 -4.996 -1.917) 14.740 3.384 ( 17.895 -15.854 8.122) 25.250 5.481 ( 14.178 -15.868 -16.416) 26.875 7.457 ( 10.538 -12.537 -8.894) 18.636 7.698 ( 13.807 -15.120 -4.023) 20.867 12.507 ( -21.620 3.449 -3.373) 22.151======================= Grid point 358 (99/165) =======================q-point: (-0.18 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.653 ( 15.909 -6.769 -1.708) 17.373 3.033 ( 20.110 -18.372 3.124) 27.417 4.914 ( 22.087 -20.062 -9.674) 31.367 7.114 ( 10.587 -11.742 -4.934) 16.562 7.304 ( 15.290 -16.518 -2.801) 22.682 12.753 ( -19.583 2.752 -1.100) 19.806======================= Grid point 359 (100/165) =======================q-point: (-0.12 0.18 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.356 ( 18.367 -8.928 -0.000) 20.422 2.589 ( 22.068 -19.065 -0.000) 29.163 4.309 ( 29.772 -23.283 -0.000) 37.795 6.841 ( 10.219 -10.046 -0.000) 14.330 6.933 ( 14.727 -14.348 -0.000) 20.561 12.990 ( -17.495 2.525 0.000) 17.676======================= Grid point 366 (101/165) =======================q-point: ( 0.29 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.670 ( 0.000 5.108 20.610) 21.234 2.732 ( 0.000 11.137 20.787) 23.582 4.599 ( 0.000 9.570 27.528) 29.144 6.856 ( 0.000 6.508 7.873) 10.214 6.918 ( 0.000 11.510 9.711) 15.059 12.395 ( -0.000 3.032 -31.041) 31.188======================= Grid point 367 (102/165) =======================q-point: ( 0.35 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.949 ( -0.109 4.629 17.968) 18.555 3.124 ( -3.112 12.601 19.132) 23.119 5.025 ( -5.995 11.351 19.448) 23.303 7.070 ( -6.180 9.545 7.247) 13.484 7.219 ( -3.604 16.904 10.387) 20.165 12.075 ( -1.918 4.711 -34.300) 34.676======================= Grid point 368 (103/165) =======================q-point: ( 0.41 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.185 ( 0.248 3.529 14.994) 15.405 3.501 ( -0.964 10.332 18.794) 21.468 5.432 ( -11.274 12.009 10.524) 19.547 7.372 ( -10.613 11.760 6.608) 17.164 7.609 ( -6.724 18.228 11.073) 22.362 11.764 ( -4.441 6.171 -36.910) 37.685======================= Grid point 369 (104/165) =======================q-point: ( 0.47 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.362 ( 1.797 2.385 11.813) 12.185 3.804 ( 2.589 6.103 19.245) 20.355 5.783 ( -14.097 11.054 1.459) 17.974 7.712 ( -11.266 12.553 5.391) 17.707 8.016 ( -8.033 14.131 11.302) 19.798 11.484 ( -8.386 7.852 -38.059) 39.755======================= Grid point 370 (105/165) =======================q-point: ( 0.53 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.465 ( 4.225 1.210 8.463) 9.536 4.022 ( 5.740 1.117 19.779) 20.626 6.026 ( -13.743 8.475 -6.836) 17.534 8.017 ( -8.451 10.991 3.592) 14.322 8.334 ( -5.332 5.725 9.027) 11.945 11.293 ( -14.949 10.329 -35.260) 39.666======================= Grid point 371 (106/165) =======================q-point: ( 0.59 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.485 ( 6.938 -0.152 5.223) 8.686 4.150 ( 8.498 -4.009 19.666) 21.796 6.127 ( -10.730 4.673 -13.358) 17.760 8.221 ( -3.884 6.343 1.683) 7.625 8.439 ( 1.290 -3.246 2.218) 4.138 11.285 ( -22.956 12.526 -26.337) 37.115======================= Grid point 372 (107/165) =======================q-point: (-0.35 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.424 ( 9.454 -1.653 2.484) 9.913 4.181 ( 11.222 -8.981 18.047) 23.071 6.074 ( -5.772 0.119 -16.958) 17.914 8.257 ( 3.156 -6.819 -2.214) 7.833 8.320 ( 5.100 -2.662 -2.687) 6.350 11.486 ( -27.685 12.005 -15.258) 33.813======================= Grid point 373 (108/165) =======================q-point: (-0.29 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.293 ( 11.540 -3.098 0.573) 11.962 4.093 ( 13.934 -13.524 13.900) 23.880 5.884 ( 0.530 -4.774 -16.091) 16.793 7.980 ( 8.963 -13.021 -6.913) 17.253 8.206 ( 7.025 -6.244 -1.385) 9.501 11.806 ( -27.814 9.248 -7.213) 30.185======================= Grid point 374 (109/165) =======================q-point: (-0.24 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.108 ( 13.192 -4.368 -0.302) 13.900 3.864 ( 16.404 -17.092 7.028) 24.711 5.601 ( 7.631 -9.817 -9.794) 15.828 7.646 ( 10.009 -13.607 -4.723) 17.540 7.975 ( 11.304 -12.443 -1.352) 16.865 12.147 ( -25.514 6.190 -2.533) 26.376======================= Grid point 375 (110/165) =======================q-point: (-0.18 0.24 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.889 ( 14.575 -5.536 -0.000) 15.591 3.494 ( 18.475 -18.905 0.000) 26.433 5.272 ( 15.022 -15.036 0.000) 21.254 7.347 ( 10.330 -13.033 0.000) 16.631 7.651 ( 14.290 -16.124 0.000) 21.545 12.467 ( -22.552 3.937 0.000) 22.893======================= Grid point 384 (111/165) =======================q-point: ( 0.35 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.104 ( 0.000 4.706 17.151) 17.784 3.162 ( 0.000 10.443 16.694) 19.692 5.114 ( 0.000 5.448 17.617) 18.440 7.005 ( 0.000 7.210 5.069) 8.814 7.108 ( 0.000 15.215 6.824) 16.675 11.592 ( -0.000 4.012 -38.451) 38.660======================= Grid point 385 (112/165) =======================q-point: ( 0.41 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.323 ( 2.741 5.095 14.559) 15.666 3.525 ( -6.366 11.895 15.741) 20.732 5.365 ( -3.786 6.119 10.502) 12.731 7.202 ( -6.924 10.527 4.217) 13.287 7.426 ( -4.608 20.568 7.805) 22.476 11.206 ( -2.219 5.678 -40.672) 41.126======================= Grid point 386 (113/165) =======================q-point: ( 0.47 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.491 ( 3.840 4.373 11.500) 12.888 3.908 ( -5.626 9.685 16.606) 20.030 5.575 ( -7.377 6.320 2.297) 9.982 7.487 ( -10.835 12.852 3.451) 17.161 7.845 ( -8.728 20.169 9.876) 24.094 10.848 ( -5.261 7.607 -41.952) 42.959======================= Grid point 387 (114/165) =======================q-point: ( 0.53 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.594 ( 5.527 3.085 8.329) 10.462 4.240 ( -1.990 4.958 18.664) 19.413 5.723 ( -9.734 6.003 -6.357) 13.084 7.800 ( -10.760 13.280 2.452) 17.267 8.269 ( -8.839 12.393 11.203) 18.900 10.570 ( -11.442 11.633 -40.242) 43.425======================= Grid point 388 (115/165) =======================q-point: ( 0.59 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.623 ( 7.576 1.454 5.280) 9.348 4.485 ( 2.747 -1.216 20.490) 20.709 5.786 ( -10.294 5.254 -13.767) 17.975 8.072 ( -7.810 10.911 1.395) 13.490 8.511 ( -1.549 -0.780 6.413) 6.643 10.518 ( -22.514 18.010 -30.271) 41.804======================= Grid point 389 (116/165) =======================q-point: (-0.35 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.576 ( 9.566 -0.326 2.682) 9.941 4.604 ( 7.717 -7.948 19.116) 22.094 5.771 ( -8.917 4.006 -16.660) 19.316 8.245 ( -3.283 5.668 0.564) 6.575 8.437 ( 5.906 -9.756 -1.718) 11.534 10.794 ( -30.717 19.513 -15.148) 39.417======================= Grid point 390 (117/165) =======================q-point: (-0.29 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.463 ( 11.218 -2.002 0.846) 11.426 4.545 ( 11.799 -13.594 11.152) 21.175 5.719 ( -5.123 1.323 -11.147) 12.339 8.174 ( 8.448 -13.350 -3.000) 16.081 8.290 ( 2.195 -0.506 -0.402) 2.288 11.250 ( -31.751 15.486 -5.154) 35.700======================= Grid point 391 (118/165) =======================q-point: (-0.24 0.29 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.300 ( 12.413 -3.373 -0.000) 12.863 4.281 ( 14.428 -16.522 0.000) 21.935 5.668 ( 0.898 -3.656 0.000) 3.765 7.890 ( 9.530 -14.054 0.000) 16.980 8.190 ( 7.120 -7.185 0.000) 10.115 11.723 ( -29.218 10.394 0.000) 31.011======================= Grid point 402 (119/165) =======================q-point: ( 0.41 0.35 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.452 ( 0.000 5.692 13.082) 14.267 3.494 ( 0.000 10.089 12.221) 15.848 5.420 ( 0.000 1.871 9.448) 9.631 7.089 ( 0.000 7.921 2.352) 8.262 7.234 ( 0.000 19.072 4.311) 19.553 10.675 ( -0.000 3.196 -40.250) 40.376======================= Grid point 403 (120/165) =======================q-point: ( 0.47 0.35 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.609 ( 5.771 6.489 10.186) 13.385 3.842 ( -10.604 12.232 11.803) 20.034 5.523 ( -1.466 1.135 3.796) 4.224 7.268 ( -7.203 11.473 1.751) 13.660 7.588 ( -6.496 24.909 6.637) 26.584 10.267 ( -1.643 3.960 -39.740) 39.971======================= Grid point 404 (121/165) =======================q-point: ( 0.53 0.35 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.706 ( 6.723 5.415 7.174) 11.224 4.252 ( -11.504 11.457 13.097) 20.860 5.560 ( -2.573 0.159 -2.975) 3.937 7.538 ( -10.681 13.780 1.260) 17.480 8.082 ( -11.825 22.989 11.359) 28.238 9.905 ( -4.707 6.390 -38.740) 39.545======================= Grid point 405 (122/165) =======================q-point: ( 0.59 0.35 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.739 ( 7.980 3.646 4.284) 9.764 4.649 ( -8.447 7.387 16.505) 19.958 5.514 ( -3.632 -0.176 -11.031) 11.614 7.834 ( -10.425 13.783 0.759) 17.298 8.552 ( -7.050 7.516 13.943) 17.338 9.711 ( -16.022 17.301 -33.226) 40.743======================= Grid point 406 (123/165) =======================q-point: (-0.35 0.35 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.705 ( 9.334 1.605 1.792) 9.639 4.952 ( 0.802 -2.862 19.894) 20.115 5.415 ( -8.170 4.076 -17.922) 20.114 8.090 ( -7.563 10.950 0.320) 13.312 8.621 ( 5.313 -9.941 2.760) 11.605 10.005 ( -31.560 27.464 -12.506) 43.666======================= Grid point 407 (124/165) =======================q-point: (-0.29 0.35 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.607 ( 10.473 -0.369 -0.000) 10.480 4.899 ( 9.927 -12.854 0.000) 16.241 5.503 ( -10.773 7.311 0.000) 13.020 8.251 ( -3.109 5.802 -0.000) 6.583 8.407 ( 8.005 -13.090 0.000) 15.344 10.620 ( -34.015 22.572 0.000) 40.823======================= Grid point 420 (125/165) =======================q-point: ( 0.47 0.41 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.699 ( 0.000 7.348 8.337) 11.113 3.720 ( 0.000 9.907 7.461) 12.402 5.567 ( 0.000 -1.166 3.857) 4.029 7.121 ( 0.000 8.516 0.638) 8.540 7.315 ( 0.000 23.637 2.961) 23.822 9.821 ( -0.000 0.234 -32.453) 32.454======================= Grid point 421 (126/165) =======================q-point: ( 0.53 0.41 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.786 ( 7.878 7.645 5.215) 12.153 4.056 ( -14.266 13.651 6.669) 20.841 5.564 ( 0.712 -3.167 0.363) 3.266 7.291 ( -7.193 12.164 0.433) 14.138 7.739 ( -9.368 31.324 6.285) 33.293 9.471 ( 0.199 -1.325 -27.525) 27.558======================= Grid point 422 (127/165) =======================q-point: ( 0.59 0.41 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.816 ( 8.255 6.023 2.433) 10.505 4.479 ( -17.240 15.172 5.742) 23.672 5.482 ( 2.528 -5.751 -2.646) 6.816 7.554 ( -10.506 14.304 0.249) 17.749 8.373 ( -17.972 31.603 12.678) 38.502 9.157 ( -0.062 -1.715 -23.572) 23.635======================= Grid point 423 (128/165) =======================q-point: (-0.35 -0.59 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.789 ( 8.824 3.848 -0.000) 9.627 4.901 ( -17.763 14.791 0.000) 23.115 5.324 ( 5.548 -8.832 0.000) 10.429 7.842 ( -10.315 13.969 -0.000) 17.364 8.838 ( 5.588 -10.485 0.000) 11.881 9.193 ( -29.681 35.454 -0.000) 46.238======================= Grid point 439 (129/165) =======================q-point: ( 0.53 0.47 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.828 ( 0.000 8.669 2.893) 9.139 3.834 ( -0.000 9.826 2.509) 10.142 5.617 ( -0.000 -3.065 0.874) 3.188 7.127 ( 0.000 8.860 0.052) 8.860 7.369 ( -0.000 28.212 1.445) 28.249 9.279 ( -0.000 -3.723 -12.995) 13.518======================= Grid point 440 (130/165) =======================q-point: (-0.41 -0.53 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.846 ( 8.585 8.055 -0.000) 11.772 4.135 ( -15.777 14.597 0.000) 21.494 5.564 ( 1.721 -5.062 0.000) 5.347 7.295 ( -7.150 12.418 -0.000) 14.330 7.829 ( -11.667 36.975 -0.000) 38.772 9.127 ( 2.101 -6.697 0.000) 7.019======================= Grid point 661 (131/165) =======================q-point: ( 0.35 0.24 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.782 ( 0.000 4.398 18.609) 19.122 3.070 ( 0.000 17.445 19.646) 26.274 4.904 ( 0.000 15.942 21.667) 26.900 7.064 ( 0.000 11.199 8.844) 14.270 7.260 ( 0.000 17.104 13.337) 21.689 12.469 ( -0.000 2.621 -28.060) 28.182======================= Grid point 662 (132/165) =======================q-point: ( 0.41 0.24 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.031 ( -0.543 2.896 16.805) 17.062 3.469 ( 2.989 16.804 17.778) 24.645 5.324 ( -8.266 13.618 13.471) 20.862 7.335 ( -5.525 13.056 8.430) 16.494 7.628 ( -2.501 17.391 12.749) 21.708 12.173 ( -2.025 2.786 -30.951) 31.142======================= Grid point 663 (133/165) =======================q-point: ( 0.47 0.24 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.242 ( 0.214 1.810 14.714) 14.827 3.778 ( 7.858 13.459 16.429) 22.645 5.702 ( -14.384 10.602 5.072) 18.575 7.669 ( -8.963 13.700 7.758) 18.117 7.982 ( -3.691 13.389 10.997) 17.715 11.875 ( -5.407 2.190 -33.096) 33.606======================= Grid point 664 (134/165) =======================q-point: ( 0.53 0.24 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.399 ( 2.221 0.980 12.071) 12.313 3.974 ( 11.678 8.596 15.440) 21.182 5.995 ( -16.412 6.802 -2.886) 17.998 8.004 ( -8.070 12.569 5.931) 16.071 8.250 ( -3.539 6.123 8.247) 10.864 11.605 ( -11.179 1.191 -33.086) 34.944======================= Grid point 665 (135/165) =======================q-point: ( 0.59 0.24 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.484 ( 5.271 0.305 8.794) 10.257 4.066 ( 13.718 2.952 14.682) 20.310 6.155 ( -14.481 2.348 -9.664) 17.567 8.237 ( -2.728 6.877 2.366) 7.767 8.381 ( -1.487 -0.186 3.799) 4.084 11.430 ( -19.872 0.327 -28.657) 34.874======================= Grid point 679 (136/165) =======================q-point: ( 0.41 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.198 ( 0.000 2.926 17.445) 17.688 3.480 ( 0.000 16.498 16.068) 23.029 5.295 ( 0.000 9.686 12.516) 15.826 7.236 ( 0.000 12.514 6.118) 13.929 7.533 ( 0.000 19.755 10.419) 22.334 11.713 ( -0.000 5.883 -37.490) 37.948======================= Grid point 680 (137/165) =======================q-point: ( 0.47 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.409 ( 1.658 2.118 15.884) 16.110 3.842 ( 0.662 15.424 14.727) 21.336 5.531 ( -6.434 7.608 4.755) 11.040 7.494 ( -5.919 14.501 5.452) 16.585 7.888 ( -2.828 17.770 10.155) 20.661 11.354 ( -2.803 6.314 -39.709) 40.306======================= Grid point 681 (138/165) =======================q-point: ( 0.53 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.567 ( 4.138 1.848 13.236) 13.990 4.138 ( 4.035 10.598 15.085) 18.872 5.720 ( -11.568 5.572 -3.307) 13.259 7.809 ( -8.554 14.844 4.526) 17.720 8.211 ( -4.344 10.663 9.261) 14.776 11.027 ( -7.720 6.570 -39.681) 40.955======================= Grid point 682 (139/165) =======================q-point: ( 0.59 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.654 ( 7.292 1.596 9.772) 12.297 4.334 ( 7.398 3.731 16.122) 18.126 5.838 ( -13.508 3.515 -10.458) 17.441 8.101 ( -6.351 12.427 2.761) 14.226 8.411 ( -2.931 0.560 5.814) 6.535 10.811 ( -16.727 7.185 -34.281) 38.815======================= Grid point 683 (140/165) =======================q-point: (-0.35 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.658 ( 10.537 1.076 6.109) 12.228 4.421 ( 9.822 -3.724 16.122) 19.242 5.866 ( -11.886 1.272 -14.932) 19.127 8.269 ( -1.122 3.614 0.763) 3.860 8.408 ( 1.695 -5.186 -1.423) 5.638 10.823 ( -28.047 6.873 -22.332) 36.505======================= Grid point 684 (141/165) =======================q-point: (-0.29 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.580 ( 13.235 0.252 2.990) 13.571 4.386 ( 11.650 -10.612 13.123) 20.507 5.803 ( -7.336 -1.310 -14.725) 16.504 8.142 ( 5.136 -13.507 -4.904) 15.260 8.332 ( 4.201 -0.711 -1.883) 4.659 11.070 ( -34.881 4.340 -10.735) 36.753======================= Grid point 685 (142/165) =======================q-point: (-0.24 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.436 ( 15.114 -0.717 0.886) 15.157 4.205 ( 13.310 -15.730 6.689) 21.664 5.678 ( -0.830 -4.603 -8.914) 10.067 7.841 ( 6.992 -15.282 -4.549) 17.410 8.192 ( 7.863 -8.537 -1.314) 11.681 11.432 ( -36.033 1.056 -3.737) 36.241======================= Grid point 686 (143/165) =======================q-point: (-0.18 0.29 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.245 ( 16.231 -1.736 -0.000) 16.324 3.882 ( 15.276 -17.945 0.000) 23.566 5.518 ( 6.410 -8.883 0.000) 10.955 7.555 ( 7.687 -14.767 0.000) 16.648 7.939 ( 10.879 -14.729 0.000) 18.312 11.813 ( -34.122 -1.533 0.000) 34.156======================= Grid point 697 (144/165) =======================q-point: ( 0.47 0.35 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.572 ( 0.000 3.933 15.001) 15.508 3.801 ( 0.000 15.906 11.858) 19.840 5.488 ( 0.000 3.796 4.688) 6.032 7.344 ( 0.000 13.827 3.326) 14.222 7.745 ( 0.000 22.503 8.481) 24.048 10.789 ( -0.000 6.562 -41.942) 42.452======================= Grid point 698 (145/165) =======================q-point: ( 0.53 0.35 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.743 ( 5.952 4.196 12.796) 14.723 4.145 ( -4.912 14.085 11.703) 18.960 5.557 ( -3.960 1.529 -1.974) 4.682 7.587 ( -5.981 15.834 2.790) 17.154 8.112 ( -3.797 17.886 9.945) 20.814 10.405 ( -3.295 7.736 -41.723) 42.562======================= Grid point 699 (146/165) =======================q-point: ( 0.59 0.35 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.828 ( 9.642 4.357 9.103) 13.957 4.476 ( -3.464 8.184 14.525) 17.027 5.568 ( -7.593 0.360 -9.429) 12.112 7.882 ( -7.840 15.684 2.005) 17.649 8.426 ( -4.480 5.911 10.007) 12.456 10.127 ( -10.821 11.368 -37.089) 40.273======================= Grid point 700 (147/165) =======================q-point: ( 0.65 0.35 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.830 ( 12.287 3.615 5.332) 13.873 4.719 ( 1.826 -0.995 17.463) 17.586 5.534 ( -10.658 1.596 -15.637) 18.991 8.142 ( -5.334 12.369 1.007) 13.508 8.515 ( 0.929 -8.073 3.139) 8.712 10.133 ( -24.415 15.237 -22.615) 36.602======================= Grid point 701 (148/165) =======================q-point: (-0.29 0.35 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.754 ( 14.070 2.261 2.162) 14.414 4.770 ( 7.737 -11.341 12.088) 18.292 5.526 ( -11.276 4.007 -12.103) 17.020 8.287 ( 0.054 1.926 1.106) 2.222 8.345 ( 4.221 -10.023 -3.051) 11.296 10.471 ( -34.112 12.023 -7.803) 37.001======================= Grid point 702 (149/165) =======================q-point: (-0.24 0.35 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.615 ( 14.981 0.710 -0.000) 14.998 4.569 ( 10.620 -15.741 0.000) 18.989 5.598 ( -6.759 1.189 0.000) 6.862 8.073 ( 6.398 -15.849 0.000) 17.092 8.311 ( 3.751 -1.305 -0.000) 3.971 10.948 ( -37.005 6.111 0.000) 37.506======================= Grid point 715 (150/165) =======================q-point: ( 0.53 0.41 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.873 ( 0.000 6.732 10.894) 12.806 4.021 ( -0.000 15.530 7.257) 17.142 5.532 ( -0.000 -1.872 -0.179) 1.880 7.395 ( 0.000 14.920 1.345) 14.981 7.942 ( -0.000 26.598 9.068) 28.101 9.858 ( -0.000 3.829 -37.586) 37.780======================= Grid point 716 (151/165) =======================q-point: ( 0.59 0.41 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.975 ( 11.574 7.723 7.086) 15.614 4.376 ( -13.183 13.854 8.105) 20.771 5.472 ( -0.584 -4.801 -4.475) 6.589 7.629 ( -5.817 16.782 1.032) 17.791 8.377 ( -5.238 18.822 13.975) 24.021 9.511 ( -3.178 6.879 -34.955) 35.767======================= Grid point 717 (152/165) =======================q-point: ( 0.65 0.41 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.970 ( 13.641 6.661 3.182) 15.511 4.784 ( -13.977 10.658 10.676) 20.565 5.329 ( -0.065 -6.954 -9.343) 11.647 7.909 ( -7.338 16.151 0.522) 17.748 8.678 ( -0.259 -5.598 10.837) 12.200 9.419 ( -17.127 22.374 -21.802) 35.626======================= Grid point 718 (153/165) =======================q-point: (-0.29 0.41 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.892 ( 14.273 4.579 -0.000) 14.990 5.081 ( 5.967 -12.284 0.000) 13.656 5.190 ( -16.004 10.345 0.000) 19.057 8.153 ( -5.040 12.542 -0.000) 13.517 8.552 ( 4.634 -14.396 0.000) 15.123 9.861 ( -29.545 20.982 0.000) 36.237======================= Grid point 733 (154/165) =======================q-point: ( 0.59 0.47 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.051 ( 0.000 9.662 4.215) 10.542 4.132 ( -0.000 15.336 2.441) 15.530 5.512 ( -0.000 -6.121 -0.900) 6.186 7.413 ( 0.000 15.551 0.312) 15.554 8.156 ( -0.000 35.709 8.088) 36.614 9.167 ( -0.000 -5.020 -19.428) 20.066======================= Grid point 734 (155/165) =======================q-point: (-0.35 -0.53 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.057 ( 14.097 9.390 -0.000) 16.938 4.479 ( -17.874 14.973 0.000) 23.317 5.408 ( 1.832 -8.574 0.000) 8.768 7.640 ( -5.713 17.127 -0.000) 18.055 8.713 ( -10.806 36.602 -0.000) 38.163 8.923 ( 1.846 -11.071 0.000) 11.224======================= Grid point 991 (156/165) =======================q-point: ( 0.53 0.35 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.622 ( 0.000 0.591 16.328) 16.338 4.188 ( -0.000 17.213 11.297) 20.589 5.572 ( -0.000 2.977 -1.374) 3.279 7.697 ( 0.000 16.455 4.761) 17.130 8.159 ( -0.000 12.452 8.736) 15.211 10.940 ( -0.000 5.188 -40.842) 41.170======================= Grid point 992 (157/165) =======================q-point: ( 0.59 0.35 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.787 ( 3.456 -0.122 15.134) 15.524 4.473 ( 3.928 14.105 10.114) 17.795 5.575 ( -7.443 -0.365 -7.776) 10.770 7.967 ( -4.001 16.680 4.007) 17.615 8.351 ( -1.629 3.257 6.402) 7.366 10.557 ( -5.391 3.342 -38.620) 39.138======================= Grid point 993 (158/165) =======================q-point: ( 0.65 0.35 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.878 ( 7.816 -0.134 12.092) 14.399 4.635 ( 8.732 5.646 10.473) 14.758 5.565 ( -13.087 -0.782 -12.951) 18.429 8.223 ( -2.497 12.539 2.300) 12.991 8.402 ( -1.495 -5.491 1.795) 5.967 10.300 ( -16.022 1.198 -29.972) 34.007======================= Grid point 1009 (159/165) =======================q-point: ( 0.59 0.41 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.978 ( 0.000 2.214 14.286) 14.456 4.397 ( -0.000 16.680 6.897) 18.050 5.477 ( -0.000 -3.147 -6.223) 6.973 7.778 ( 0.000 17.832 2.376) 17.990 8.367 ( -0.000 8.885 10.121) 13.468 10.009 ( -0.000 8.233 -38.763) 39.627======================= Grid point 1010 (160/165) =======================q-point: ( 0.65 0.41 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.100 ( 9.145 2.656 11.142) 14.657 4.678 ( -4.058 12.174 8.105) 15.178 5.349 ( -4.350 -5.757 -11.038) 13.187 8.031 ( -3.311 17.606 1.719) 17.997 8.504 ( -0.897 -5.152 7.131) 8.843 9.756 ( -8.060 10.068 -28.981) 31.721======================= Grid point 1011 (161/165) =======================q-point: (-0.29 0.41 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 2457Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.091 ( 14.446 3.251 5.326) 15.736 4.888 ( 1.953 -3.765 11.751) 12.493 5.241 ( -11.862 1.585 -14.125) 18.514 8.260 ( -1.561 13.233 0.977) 13.361 8.417 ( 1.777 -14.296 -0.128) 14.406 9.801 ( -21.956 7.779 -11.803) 26.113======================= Grid point 1012 (162/165) =======================q-point: (-0.24 0.41 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.975 ( 16.031 2.238 -0.000) 16.186 4.765 ( 6.439 -15.144 0.000) 16.456 5.376 ( -12.052 5.991 0.000) 13.459 8.186 ( 3.528 -17.274 0.000) 17.630 8.379 ( 2.575 6.104 -0.000) 6.625 10.117 ( -33.215 1.649 0.000) 33.256======================= Grid point 1027 (163/165) =======================q-point: ( 0.65 0.47 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.236 ( 0.000 5.942 6.860) 9.075 4.503 ( -0.000 16.387 2.314) 16.550 5.337 ( -0.000 -9.070 -4.397) 10.079 7.812 ( 0.000 18.618 0.691) 18.630 8.657 ( -0.000 0.447 15.351) 15.357 9.236 ( -0.000 15.744 -26.951) 31.213======================= Grid point 1028 (164/165) =======================q-point: (-0.29 -0.53 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.239 ( 14.259 5.869 -0.000) 15.420 4.809 ( -15.228 13.634 0.000) 20.440 5.172 ( 1.980 -11.970 0.000) 12.133 8.050 ( -3.027 17.960 -0.000) 18.214 8.622 ( 1.506 -15.116 0.000) 15.191 9.375 ( -11.250 19.170 -0.000) 22.228======================= Grid point 1322 (165/165) =======================q-point: ( 0.71 0.47 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 6.10e-05 Number of triplets: 1305Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.307 ( 0.000 0.079 10.735) 10.735 4.864 ( -0.000 14.813 2.149) 14.968 5.099 ( -0.000 -11.627 -9.652) 15.112 8.238 ( 0.000 18.072 1.109) 18.106 8.434 ( -0.000 -14.888 1.867) 15.005 9.541 ( -0.000 4.797 -14.445) 15.221=================== 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 3/29478 10.0 5186.167 5186.167 5186.167 -0.000 -0.000 0.000 3/29478 20.0 2134.854 2134.854 2134.854 -0.000 -0.000 0.000 3/29478 30.0 749.511 749.511 749.511 -0.000 -0.000 0.000 3/29478 40.0 341.123 341.123 341.123 -0.000 -0.000 0.000 3/29478 50.0 194.681 194.681 194.681 -0.000 -0.000 0.000 3/29478 60.0 128.336 128.336 128.336 -0.000 -0.000 0.000 3/29478 70.0 92.975 92.975 92.975 -0.000 -0.000 0.000 3/29478 80.0 71.868 71.868 71.868 -0.000 -0.000 0.000 3/29478 90.0 58.180 58.180 58.180 -0.000 -0.000 0.000 3/29478 100.0 48.730 48.730 48.730 -0.000 -0.000 0.000 3/29478 110.0 41.878 41.878 41.878 -0.000 -0.000 0.000 3/29478 120.0 36.714 36.714 36.714 -0.000 -0.000 0.000 3/29478 130.0 32.696 32.696 32.696 -0.000 -0.000 0.000 3/29478 140.0 29.487 29.487 29.487 -0.000 -0.000 0.000 3/29478 150.0 26.869 26.869 26.869 -0.000 -0.000 0.000 3/29478 160.0 24.693 24.693 24.693 -0.000 -0.000 0.000 3/29478 170.0 22.855 22.855 22.855 -0.000 -0.000 0.000 3/29478 180.0 21.283 21.283 21.283 -0.000 -0.000 0.000 3/29478 190.0 19.922 19.922 19.922 -0.000 -0.000 0.000 3/29478 200.0 18.732 18.732 18.732 -0.000 -0.000 0.000 3/29478 210.0 17.681 17.681 17.681 -0.000 -0.000 0.000 3/29478 220.0 16.748 16.748 16.748 -0.000 -0.000 0.000 3/29478 230.0 15.912 15.912 15.912 -0.000 -0.000 0.000 3/29478 240.0 15.158 15.158 15.158 -0.000 -0.000 0.000 3/29478 250.0 14.476 14.476 14.476 -0.000 -0.000 0.000 3/29478 260.0 13.855 13.855 13.855 -0.000 -0.000 0.000 3/29478 270.0 13.286 13.286 13.286 -0.000 -0.000 0.000 3/29478 280.0 12.764 12.764 12.764 -0.000 -0.000 0.000 3/29478 290.0 12.283 12.283 12.283 -0.000 -0.000 0.000 3/29478 300.0 11.838 11.838 11.838 -0.000 -0.000 0.000 3/29478 310.0 11.425 11.425 11.425 -0.000 -0.000 0.000 3/29478 320.0 11.041 11.041 11.041 -0.000 -0.000 0.000 3/29478 330.0 10.683 10.683 10.683 -0.000 -0.000 0.000 3/29478 340.0 10.348 10.348 10.348 -0.000 -0.000 0.000 3/29478 350.0 10.033 10.033 10.033 -0.000 -0.000 0.000 3/29478 360.0 9.738 9.738 9.738 -0.000 -0.000 0.000 3/29478 370.0 9.460 9.460 9.460 -0.000 -0.000 0.000 3/29478 380.0 9.198 9.198 9.198 -0.000 -0.000 0.000 3/29478 390.0 8.950 8.950 8.950 -0.000 -0.000 0.000 3/29478 400.0 8.715 8.715 8.715 -0.000 -0.000 0.000 3/29478 410.0 8.493 8.493 8.493 -0.000 -0.000 0.000 3/29478 420.0 8.282 8.282 8.282 -0.000 -0.000 0.000 3/29478 430.0 8.082 8.082 8.082 -0.000 -0.000 0.000 3/29478 440.0 7.891 7.891 7.891 -0.000 -0.000 0.000 3/29478 450.0 7.709 7.709 7.709 -0.000 -0.000 0.000 3/29478 460.0 7.535 7.535 7.535 -0.000 -0.000 0.000 3/29478 470.0 7.369 7.369 7.369 -0.000 -0.000 0.000 3/29478 480.0 7.211 7.211 7.211 -0.000 -0.000 0.000 3/29478 490.0 7.059 7.059 7.059 -0.000 -0.000 0.000 3/29478 500.0 6.914 6.914 6.914 -0.000 -0.000 0.000 3/29478 510.0 6.774 6.774 6.774 -0.000 -0.000 0.000 3/29478 520.0 6.640 6.640 6.640 -0.000 -0.000 0.000 3/29478 530.0 6.511 6.511 6.511 -0.000 -0.000 0.000 3/29478 540.0 6.388 6.388 6.388 -0.000 -0.000 0.000 3/29478 550.0 6.269 6.269 6.269 -0.000 -0.000 0.000 3/29478 560.0 6.154 6.154 6.154 -0.000 -0.000 0.000 3/29478 570.0 6.044 6.044 6.044 -0.000 -0.000 0.000 3/29478 580.0 5.937 5.937 5.937 -0.000 -0.000 0.000 3/29478 590.0 5.834 5.834 5.834 -0.000 -0.000 0.000 3/29478 600.0 5.735 5.735 5.735 -0.000 -0.000 0.000 3/29478 610.0 5.639 5.639 5.639 -0.000 -0.000 0.000 3/29478 620.0 5.547 5.547 5.547 -0.000 -0.000 0.000 3/29478 630.0 5.457 5.457 5.457 -0.000 -0.000 0.000 3/29478 640.0 5.370 5.370 5.370 -0.000 -0.000 0.000 3/29478 650.0 5.286 5.286 5.286 -0.000 -0.000 0.000 3/29478 660.0 5.205 5.205 5.205 -0.000 -0.000 0.000 3/29478 670.0 5.126 5.126 5.126 -0.000 -0.000 0.000 3/29478 680.0 5.049 5.049 5.049 -0.000 -0.000 0.000 3/29478 690.0 4.975 4.975 4.975 -0.000 -0.000 0.000 3/29478 700.0 4.903 4.903 4.903 -0.000 -0.000 0.000 3/29478 710.0 4.833 4.833 4.833 -0.000 -0.000 0.000 3/29478 720.0 4.765 4.765 4.765 -0.000 -0.000 0.000 3/29478 730.0 4.698 4.698 4.698 -0.000 -0.000 0.000 3/29478 740.0 4.634 4.634 4.634 -0.000 -0.000 0.000 3/29478 750.0 4.571 4.571 4.571 -0.000 -0.000 0.000 3/29478 760.0 4.511 4.511 4.511 -0.000 -0.000 0.000 3/29478 770.0 4.451 4.451 4.451 -0.000 -0.000 0.000 3/29478 780.0 4.394 4.394 4.394 -0.000 -0.000 0.000 3/29478 790.0 4.337 4.337 4.337 -0.000 -0.000 0.000 3/29478 800.0 4.282 4.282 4.282 -0.000 -0.000 0.000 3/29478 810.0 4.229 4.229 4.229 -0.000 -0.000 0.000 3/29478 820.0 4.177 4.177 4.177 -0.000 -0.000 0.000 3/29478 830.0 4.126 4.126 4.126 -0.000 -0.000 0.000 3/29478 840.0 4.076 4.076 4.076 -0.000 -0.000 0.000 3/29478 850.0 4.028 4.028 4.028 -0.000 -0.000 0.000 3/29478 860.0 3.981 3.981 3.981 -0.000 -0.000 0.000 3/29478 870.0 3.935 3.935 3.935 -0.000 -0.000 0.000 3/29478 880.0 3.889 3.889 3.889 -0.000 -0.000 0.000 3/29478 890.0 3.845 3.845 3.845 -0.000 -0.000 0.000 3/29478 900.0 3.802 3.802 3.802 -0.000 -0.000 0.000 3/29478 910.0 3.760 3.760 3.760 -0.000 -0.000 0.000 3/29478 920.0 3.719 3.719 3.719 -0.000 -0.000 0.000 3/29478 930.0 3.679 3.679 3.679 -0.000 -0.000 0.000 3/29478 940.0 3.639 3.639 3.639 -0.000 -0.000 0.000 3/29478 950.0 3.600 3.600 3.600 -0.000 -0.000 0.000 3/29478 960.0 3.563 3.563 3.563 -0.000 -0.000 0.000 3/29478 970.0 3.526 3.526 3.526 -0.000 -0.000 0.000 3/29478 980.0 3.489 3.489 3.489 -0.000 -0.000 0.000 3/29478 990.0 3.454 3.454 3.454 -0.000 -0.000 0.000 3/29478 1000.0 3.419 3.419 3.419 -0.000 -0.000 0.000 3/29478Thermal conductivity related properties were written into "kappa-m171717.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:10:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|