# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/2b8d9265-612d-44d1-ae97-246ecbb62d63/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 YbSe / Fm-3m (225) / materials id 286](https://mdr.nims.go.jp/datasets/61dc2199-be93-4e37-bd31-ec7089ac44c4) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:30:33]-------------------------Compiled with OpenMP support (max 48 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.898646630000000 2.898646630000000 b 2.898646630000000 0.000000000000000 2.898646630000000 c 2.898646630000000 2.898646630000000 0.000000000000000Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.797293260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.797293260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.797293260000000Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 3 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 *5 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 2 6 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 2 7 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 2 8 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 2-------------------------------- super cell --------------------------------Lattice vectors: a 11.594586520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.594586520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594586520000000Atomic positions (fractional): *1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 1 *33 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 2 34 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 2 35 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 2 36 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 2 37 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 2 38 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 2 39 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 2 40 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 2 41 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 2 42 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 2 43 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 2 44 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 2 45 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 2 46 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 2 47 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 2 48 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 2 49 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 2 50 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 2 51 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 2 52 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 2 53 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 2 54 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 2 55 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 2 56 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 2 57 Yb 0.00000000000000 0.25000000000000 0.00000000000000 173.054 > 2 58 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 2 59 Yb 0.00000000000000 0.75000000000000 0.00000000000000 173.054 > 2 60 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 2 61 Yb 0.00000000000000 0.25000000000000 0.50000000000000 173.054 > 2 62 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 2 63 Yb 0.00000000000000 0.75000000000000 0.50000000000000 173.054 > 2 64 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 2----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1521523 0.0000000 0.0000000 0.0000000 6.1521523 0.0000000 0.0000000 0.0000000 6.1521523-------------------------- Born effective charges -------------------------- 1 Se -2.4344928 0.0000000 0.0000000 0.0000000 -2.4344928 0.0000000 0.0000000 0.0000000 -2.4344928 2 Yb 2.4344928 0.0000000 0.0000000 0.0000000 2.4344928 0.0000000 0.0000000 0.0000000 2.4344928----------------------------------------------------------------------------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: 0.005Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 18:30:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:30:36]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: 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 2.898646630000000 2.898646630000000 b 2.898646630000000 0.000000000000000 2.898646630000000 c 2.898646630000000 2.898646630000000 0.000000000000000Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054-------------------------------- supercell ---------------------------------Lattice vectors: a 11.594586520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.594586520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594586520000000Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 33 34 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 33 35 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 33 36 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 33 37 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 33 38 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 33 39 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 33 40 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 33 41 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 33 42 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 33 43 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 33 44 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 33 45 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 33 46 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 33 47 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 33 48 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 33 49 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 33 50 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 33 51 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 33 52 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 33 53 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 33 54 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 33 55 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 33 56 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 33 57 Yb 0.00000000000000 0.25000000000000 0.00000000000000 173.054 > 33 58 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 33 59 Yb 0.00000000000000 0.75000000000000 0.00000000000000 173.054 > 33 60 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 33 61 Yb 0.00000000000000 0.25000000000000 0.50000000000000 173.054 > 33 62 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 33 63 Yb 0.00000000000000 0.75000000000000 0.50000000000000 173.054 > 33 64 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1521523 0.0000000 0.0000000 0.0000000 6.1521523 0.0000000 0.0000000 0.0000000 6.1521523-------------------------- Born effective charges -------------------------- 1 Se -2.4344928 0.0000000 0.0000000 0.0000000 -2.4344928 0.0000000 0.0000000 0.0000000 -2.4344928 2 Yb 2.4344928 0.0000000 0.0000000 0.0000000 2.4344928 0.0000000 0.0000000 0.0000000 2.4344928----------------------------------------------------------------------------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: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:30:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:30:37]-------------------------Compiled with OpenMP support (max 48 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.898646630000000 2.898646630000000 b 2.898646630000000 0.000000000000000 2.898646630000000 c 2.898646630000000 2.898646630000000 0.000000000000000Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054-------------------------------- supercell ---------------------------------Lattice vectors: a 11.594586520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.594586520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594586520000000Atomic positions (fractional): 1 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 1 2 Se 0.50000000000000 0.00000000000000 0.00000000000000 78.960 > 1 3 Se 0.00000000000000 0.50000000000000 0.00000000000000 78.960 > 1 4 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 1 5 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 1 6 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 1 7 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 1 8 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 1 9 Se 0.00000000000000 0.25000000000000 0.25000000000000 78.960 > 1 10 Se 0.50000000000000 0.25000000000000 0.25000000000000 78.960 > 1 11 Se 0.00000000000000 0.75000000000000 0.25000000000000 78.960 > 1 12 Se 0.50000000000000 0.75000000000000 0.25000000000000 78.960 > 1 13 Se 0.00000000000000 0.25000000000000 0.75000000000000 78.960 > 1 14 Se 0.50000000000000 0.25000000000000 0.75000000000000 78.960 > 1 15 Se 0.00000000000000 0.75000000000000 0.75000000000000 78.960 > 1 16 Se 0.50000000000000 0.75000000000000 0.75000000000000 78.960 > 1 17 Se 0.25000000000000 0.00000000000000 0.25000000000000 78.960 > 1 18 Se 0.75000000000000 0.00000000000000 0.25000000000000 78.960 > 1 19 Se 0.25000000000000 0.50000000000000 0.25000000000000 78.960 > 1 20 Se 0.75000000000000 0.50000000000000 0.25000000000000 78.960 > 1 21 Se 0.25000000000000 0.00000000000000 0.75000000000000 78.960 > 1 22 Se 0.75000000000000 0.00000000000000 0.75000000000000 78.960 > 1 23 Se 0.25000000000000 0.50000000000000 0.75000000000000 78.960 > 1 24 Se 0.75000000000000 0.50000000000000 0.75000000000000 78.960 > 1 25 Se 0.25000000000000 0.25000000000000 0.00000000000000 78.960 > 1 26 Se 0.75000000000000 0.25000000000000 0.00000000000000 78.960 > 1 27 Se 0.25000000000000 0.75000000000000 0.00000000000000 78.960 > 1 28 Se 0.75000000000000 0.75000000000000 0.00000000000000 78.960 > 1 29 Se 0.25000000000000 0.25000000000000 0.50000000000000 78.960 > 1 30 Se 0.75000000000000 0.25000000000000 0.50000000000000 78.960 > 1 31 Se 0.25000000000000 0.75000000000000 0.50000000000000 78.960 > 1 32 Se 0.75000000000000 0.75000000000000 0.50000000000000 78.960 > 1 33 Yb 0.25000000000000 0.00000000000000 0.00000000000000 173.054 > 33 34 Yb 0.75000000000000 0.00000000000000 0.00000000000000 173.054 > 33 35 Yb 0.25000000000000 0.50000000000000 0.00000000000000 173.054 > 33 36 Yb 0.75000000000000 0.50000000000000 0.00000000000000 173.054 > 33 37 Yb 0.25000000000000 0.00000000000000 0.50000000000000 173.054 > 33 38 Yb 0.75000000000000 0.00000000000000 0.50000000000000 173.054 > 33 39 Yb 0.25000000000000 0.50000000000000 0.50000000000000 173.054 > 33 40 Yb 0.75000000000000 0.50000000000000 0.50000000000000 173.054 > 33 41 Yb 0.25000000000000 0.25000000000000 0.25000000000000 173.054 > 33 42 Yb 0.75000000000000 0.25000000000000 0.25000000000000 173.054 > 33 43 Yb 0.25000000000000 0.75000000000000 0.25000000000000 173.054 > 33 44 Yb 0.75000000000000 0.75000000000000 0.25000000000000 173.054 > 33 45 Yb 0.25000000000000 0.25000000000000 0.75000000000000 173.054 > 33 46 Yb 0.75000000000000 0.25000000000000 0.75000000000000 173.054 > 33 47 Yb 0.25000000000000 0.75000000000000 0.75000000000000 173.054 > 33 48 Yb 0.75000000000000 0.75000000000000 0.75000000000000 173.054 > 33 49 Yb 0.00000000000000 0.00000000000000 0.25000000000000 173.054 > 33 50 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 33 51 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 33 52 Yb 0.50000000000000 0.50000000000000 0.25000000000000 173.054 > 33 53 Yb 0.00000000000000 0.00000000000000 0.75000000000000 173.054 > 33 54 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 33 55 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 33 56 Yb 0.50000000000000 0.50000000000000 0.75000000000000 173.054 > 33 57 Yb 0.00000000000000 0.25000000000000 0.00000000000000 173.054 > 33 58 Yb 0.50000000000000 0.25000000000000 0.00000000000000 173.054 > 33 59 Yb 0.00000000000000 0.75000000000000 0.00000000000000 173.054 > 33 60 Yb 0.50000000000000 0.75000000000000 0.00000000000000 173.054 > 33 61 Yb 0.00000000000000 0.25000000000000 0.50000000000000 173.054 > 33 62 Yb 0.50000000000000 0.25000000000000 0.50000000000000 173.054 > 33 63 Yb 0.00000000000000 0.75000000000000 0.50000000000000 173.054 > 33 64 Yb 0.50000000000000 0.75000000000000 0.50000000000000 173.054 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1521523 0.0000000 0.0000000 0.0000000 6.1521523 0.0000000 0.0000000 0.0000000 6.1521523-------------------------- Born effective charges -------------------------- 1 Se -2.4344928 0.0000000 0.0000000 0.0000000 -2.4344928 0.0000000 0.0000000 0.0000000 -2.4344928 2 Yb 2.4344928 0.0000000 0.0000000 0.0000000 2.4344928 0.0000000 0.0000000 0.0000000 2.4344928----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx)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 ... [ 15 15 15 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.14, Number of G-points: 307, Lambda: 0.29Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/120) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/120) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.466 ( -13.337 13.337 13.337) 23.100 0.466 ( -13.337 13.337 13.337) 23.100 0.685 ( -19.682 19.682 19.682) 34.090 4.089 ( 0.207 -0.207 -0.207) 0.359 4.089 ( 0.207 -0.207 -0.207) 0.359 5.710 ( 1.393 -1.393 -1.393) 2.413======================= Grid point 2 (3/120) =======================q-point: ( 0.13 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.915 ( -12.573 12.573 12.573) 21.777 0.915 ( -12.573 12.573 12.573) 21.777 1.353 ( -18.977 18.977 18.977) 32.869 4.081 ( 0.212 -0.212 -0.212) 0.366 4.081 ( 0.212 -0.212 -0.212) 0.366 5.641 ( 2.521 -2.521 -2.521) 4.366======================= Grid point 3 (4/120) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( -11.481 11.481 11.481) 19.886 1.330 ( -11.481 11.481 11.481) 19.886 1.989 ( -17.849 17.849 17.849) 30.915 4.076 ( 0.082 -0.082 -0.082) 0.143 4.076 ( 0.082 -0.082 -0.082) 0.143 5.539 ( 3.337 -3.337 -3.337) 5.780======================= Grid point 4 (5/120) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.704 ( -10.157 10.157 10.157) 17.593 1.704 ( -10.157 10.157 10.157) 17.593 2.579 ( -16.291 16.291 16.291) 28.217 4.073 ( 0.106 -0.106 -0.106) 0.183 4.073 ( 0.106 -0.106 -0.106) 0.183 5.412 ( 4.013 -4.013 -4.013) 6.951======================= Grid point 5 (6/120) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.027 ( -8.443 8.443 8.443) 14.623 2.027 ( -8.443 8.443 8.443) 14.623 3.106 ( -14.138 14.138 14.138) 24.489 4.065 ( 0.406 -0.406 -0.406) 0.703 4.065 ( 0.406 -0.406 -0.406) 0.703 5.263 ( 4.645 -4.645 -4.645) 8.045======================= Grid point 6 (7/120) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.277 ( -5.898 5.898 5.898) 10.215 2.277 ( -5.898 5.898 5.898) 10.215 3.542 ( -10.792 10.792 10.792) 18.692 4.046 ( 0.659 -0.659 -0.659) 1.141 4.046 ( 0.659 -0.659 -0.659) 1.141 5.098 ( 4.743 -4.743 -4.743) 8.216======================= Grid point 7 (8/120) =======================q-point: ( 0.47 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.420 ( -2.178 2.178 2.178) 3.773 2.420 ( -2.178 2.178 2.178) 3.773 3.818 ( -4.562 4.562 4.562) 7.901 4.026 ( 0.355 -0.355 -0.355) 0.615 4.026 ( 0.355 -0.355 -0.355) 0.615 4.962 ( 2.481 -2.481 -2.481) 4.296======================= Grid point 16 (9/120) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( 0.000 -0.000 16.854) 16.854 0.398 ( 0.000 -0.000 16.854) 16.854 0.933 ( 0.000 -0.000 39.484) 39.484 4.112 ( 0.000 -0.000 1.633) 1.633 4.112 ( 0.000 -0.000 1.633) 1.633 5.664 ( -0.000 0.000 -6.024) 6.024======================= Grid point 17 (10/120) =======================q-point: ( 0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( -10.191 10.191 12.842) 19.304 0.778 ( -13.688 13.688 12.653) 23.126 1.430 ( -4.981 4.981 35.483) 36.175 4.100 ( 2.165 -2.165 1.907) 3.607 4.127 ( 0.660 -0.660 2.310) 2.491 5.595 ( -0.808 0.808 -8.268) 8.347======================= Grid point 18 (11/120) =======================q-point: ( 0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( -12.134 12.134 9.564) 19.645 1.237 ( -13.570 13.570 11.529) 22.388 1.959 ( -8.417 8.417 29.264) 31.592 4.073 ( 1.689 -1.689 1.334) 2.736 4.136 ( 1.079 -1.079 2.882) 3.261 5.506 ( -0.118 0.118 -9.019) 9.021======================= Grid point 19 (12/120) =======================q-point: ( 0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( -12.073 12.073 7.403) 18.610 1.655 ( -11.018 11.018 11.715) 19.494 2.481 ( -10.900 10.900 22.374) 27.170 4.056 ( 0.915 -0.915 0.885) 1.567 4.143 ( 1.429 -1.429 3.125) 3.722 5.394 ( 0.793 -0.793 -9.051) 9.121======================= Grid point 20 (13/120) =======================q-point: ( 0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( -11.115 11.115 5.802) 16.755 2.008 ( -8.098 8.098 11.150) 15.983 2.966 ( -12.186 12.186 15.368) 23.091 4.050 ( 0.628 -0.628 1.049) 1.374 4.139 ( 1.942 -1.942 2.845) 3.954 5.262 ( 1.811 -1.811 -8.723) 9.091======================= Grid point 21 (14/120) =======================q-point: ( 0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.123 ( -9.191 9.191 4.336) 13.702 2.275 ( -5.023 5.023 8.579) 11.139 3.381 ( -11.916 11.916 7.810) 18.573 4.053 ( 0.825 -0.825 2.602) 2.852 4.117 ( 2.501 -2.501 2.127) 4.127 5.113 ( 2.702 -2.702 -7.825) 8.708======================= Grid point 22 (15/120) =======================q-point: ( 0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.340 ( -5.840 5.840 2.640) 8.671 2.423 ( -1.606 1.606 3.382) 4.074 3.669 ( -9.025 9.025 -0.685) 12.781 4.076 ( 2.544 -2.544 1.286) 3.821 4.077 ( 1.174 -1.174 5.538) 5.782 4.974 ( 2.210 -2.210 -5.308) 6.159======================= Grid point 23 (16/120) =======================q-point: (-0.47 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.420 ( 1.809 -1.809 -3.376) 4.236 2.439 ( -0.940 0.940 0.681) 1.494 3.761 ( -2.534 2.534 -7.136) 7.986 4.037 ( 1.607 -1.607 0.534) 2.334 4.108 ( 2.207 -2.207 6.010) 6.772 4.925 ( -1.530 1.530 -0.733) 2.284======================= Grid point 24 (17/120) =======================q-point: (-0.40 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.271 ( 4.478 -4.478 -9.303) 11.254 2.395 ( 4.459 -4.459 -1.078) 6.397 3.612 ( 6.073 -6.073 -10.932) 13.903 4.018 ( 0.227 -0.227 -0.272) 0.420 4.128 ( 1.971 -1.971 6.315) 6.903 5.016 ( -5.178 5.178 1.520) 7.478======================= Grid point 25 (18/120) =======================q-point: (-0.33 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.015 ( 6.234 -6.234 -13.289) 15.948 2.220 ( 8.879 -8.879 -2.200) 12.748 3.265 ( 12.121 -12.121 -11.672) 20.738 4.016 ( -0.631 0.631 -1.177) 1.478 4.156 ( 2.076 -2.076 6.296) 6.947 5.166 ( -6.233 6.233 0.963) 8.867======================= Grid point 26 (19/120) =======================q-point: (-0.27 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.689 ( 7.480 -7.480 -15.602) 18.851 1.949 ( 11.982 -11.982 -2.727) 17.163 2.807 ( 16.176 -16.176 -10.685) 25.249 4.017 ( -0.948 0.948 -1.781) 2.229 4.172 ( 2.584 -2.584 5.728) 6.795 5.315 ( -6.121 6.121 -0.021) 8.656======================= Grid point 27 (20/120) =======================q-point: (-0.20 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 8.709 -8.709 -16.352) 20.471 1.614 ( 14.238 -14.238 -2.808) 20.330 2.286 ( 19.407 -19.407 -8.553) 28.747 4.021 ( -1.163 1.163 -1.696) 2.363 4.171 ( 2.731 -2.731 4.833) 6.187 5.446 ( -5.627 5.627 -0.595) 7.980======================= Grid point 28 (21/120) =======================q-point: (-0.13 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( 10.322 -10.322 -13.825) 20.105 1.235 ( 16.064 -16.064 -2.231) 22.827 1.726 ( 22.155 -22.155 -5.251) 31.769 4.034 ( -1.355 1.355 -0.973) 2.150 4.159 ( 2.372 -2.372 3.204) 4.639 5.559 ( -4.802 4.802 -0.622) 6.819======================= Grid point 29 (22/120) =======================q-point: (-0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.564 ( 12.019 -12.019 0.000) 16.998 0.833 ( 17.454 -17.454 0.000) 24.684 1.158 ( 24.224 -24.224 0.000) 34.258 4.059 ( -1.269 1.269 0.000) 1.795 4.132 ( 1.675 -1.675 0.000) 2.369 5.652 ( -3.486 3.486 0.000) 4.931======================= Grid point 32 (23/120) =======================q-point: ( 0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 0.000 -0.000 15.016) 15.016 0.766 ( 0.000 -0.000 15.016) 15.016 1.791 ( 0.000 -0.000 34.637) 34.637 4.163 ( 0.000 -0.000 2.626) 2.626 4.163 ( 0.000 -0.000 2.626) 2.626 5.462 ( -0.000 0.000 -11.354) 11.354======================= Grid point 33 (24/120) =======================q-point: ( 0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( -6.764 6.764 12.455) 15.704 1.069 ( -10.810 10.810 12.291) 19.616 2.195 ( -2.341 2.341 30.091) 30.273 4.158 ( 2.681 -2.681 2.868) 4.754 4.188 ( 0.509 -0.509 2.859) 2.948 5.346 ( -1.957 1.957 -12.939) 13.232======================= Grid point 34 (25/120) =======================q-point: ( 0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( -9.486 9.486 9.574) 16.481 1.486 ( -13.408 13.408 10.203) 21.532 2.580 ( -4.277 4.277 23.278) 24.051 4.126 ( 2.744 -2.744 3.021) 4.918 4.205 ( 0.910 -0.910 2.949) 3.217 5.247 ( -2.191 2.191 -12.894) 13.261======================= Grid point 35 (26/120) =======================q-point: ( 0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( -10.188 10.188 7.379) 16.188 1.894 ( -11.883 11.883 9.310) 19.212 2.921 ( -6.505 6.505 14.200) 16.919 4.111 ( 1.913 -1.913 3.919) 4.762 4.212 ( 1.451 -1.451 2.746) 3.429 5.147 ( -1.358 1.358 -11.705) 11.862======================= Grid point 36 (27/120) =======================q-point: ( 0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.963 ( -9.616 9.616 5.640) 14.722 2.226 ( -7.874 7.874 7.888) 13.646 3.202 ( -8.894 8.894 3.848) 13.154 4.131 ( 1.330 -1.330 6.085) 6.369 4.198 ( 2.242 -2.242 2.234) 3.878 5.040 ( -0.135 0.135 -9.749) 9.751======================= Grid point 37 (28/120) =======================q-point: ( 0.47 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.220 ( -7.707 7.707 3.950) 11.593 2.416 ( -2.637 2.637 3.481) 5.101 3.419 ( -10.024 10.024 -3.903) 14.703 4.160 ( 2.981 -2.981 1.599) 4.508 4.185 ( 1.255 -1.255 7.842) 8.041 4.936 ( 0.574 -0.574 -6.856) 6.904======================= Grid point 38 (29/120) =======================q-point: ( 0.53 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.395 ( -4.196 4.196 2.099) 6.294 2.423 ( 1.820 -1.820 -3.482) 4.330 3.563 ( -7.417 7.417 -6.963) 12.589 4.103 ( 3.076 -3.076 1.042) 4.473 4.236 ( 2.093 -2.093 7.338) 7.912 4.876 ( -0.825 0.825 -3.177) 3.385======================= Grid point 39 (30/120) =======================q-point: (-0.40 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.270 ( 4.678 -4.678 -9.197) 11.329 2.451 ( 0.671 -0.671 0.333) 1.006 3.568 ( -0.213 0.213 -8.551) 8.556 4.050 ( 2.259 -2.259 0.516) 3.236 4.263 ( 2.582 -2.582 7.415) 8.266 4.909 ( -4.016 4.016 -1.272) 5.820======================= Grid point 40 (31/120) =======================q-point: (-0.33 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.016 ( 6.534 -6.534 -11.947) 15.103 2.373 ( 5.711 -5.711 -0.836) 8.120 3.379 ( 7.581 -7.581 -8.430) 13.639 4.014 ( 1.102 -1.102 -0.140) 1.564 4.293 ( 2.573 -2.573 7.604) 8.430 5.014 ( -6.288 6.288 -1.718) 9.057======================= Grid point 41 (32/120) =======================q-point: (-0.27 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 8.056 -8.056 -11.792) 16.397 2.180 ( 9.785 -9.785 -1.230) 13.892 3.050 ( 13.127 -13.127 -6.477) 19.662 3.994 ( 0.224 -0.224 -0.693) 0.762 4.309 ( 3.069 -3.069 6.152) 7.528 5.147 ( -7.056 7.056 -2.071) 10.192======================= Grid point 42 (33/120) =======================q-point: (-0.20 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.386 ( 9.610 -9.610 -8.388) 15.971 1.906 ( 12.726 -12.726 -0.977) 18.024 2.642 ( 17.142 -17.142 -3.605) 24.509 3.988 ( -0.434 0.434 -0.679) 0.915 4.291 ( 3.247 -3.247 3.489) 5.767 5.288 ( -6.833 6.833 -1.377) 9.761======================= Grid point 43 (34/120) =======================q-point: (-0.13 0.13 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( 10.904 -10.904 0.000) 15.420 1.581 ( 14.816 -14.816 0.000) 20.953 2.189 ( 20.208 -20.208 0.000) 28.578 4.000 ( -1.019 1.019 0.000) 1.441 4.240 ( 2.929 -2.929 0.000) 4.142 5.428 ( -6.039 6.039 0.000) 8.541======================= Grid point 48 (35/120) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 0.000 -0.000 12.417) 12.417 1.083 ( 0.000 -0.000 12.417) 12.417 2.498 ( 0.000 -0.000 26.136) 26.136 4.226 ( 0.000 -0.000 2.687) 2.687 4.226 ( 0.000 -0.000 2.687) 2.687 5.159 ( -0.000 0.000 -14.448) 14.448======================= Grid point 49 (36/120) =======================q-point: ( 0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.278 ( -5.100 5.100 10.368) 12.629 1.331 ( -9.231 9.231 10.313) 16.636 2.774 ( -0.912 0.912 19.321) 19.364 4.225 ( 2.342 -2.342 2.842) 4.364 4.251 ( 0.357 -0.357 2.486) 2.536 5.027 ( -2.678 2.678 -13.901) 14.407======================= Grid point 50 (37/120) =======================q-point: ( 0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( -7.904 7.904 8.117) 13.815 1.702 ( -12.867 12.867 8.449) 20.062 2.972 ( -1.655 1.655 9.611) 9.891 4.210 ( 2.103 -2.103 4.380) 5.294 4.266 ( 0.750 -0.750 2.211) 2.452 4.951 ( -3.260 3.260 -11.807) 12.675======================= Grid point 51 (38/120) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( -8.942 8.942 6.246) 14.104 2.084 ( -11.826 11.826 7.165) 18.195 3.075 ( -3.502 3.502 -1.275) 5.115 4.238 ( 1.135 -1.135 6.866) 7.051 4.265 ( 1.420 -1.420 1.813) 2.705 4.897 ( -2.387 2.387 -9.165) 9.767======================= Grid point 52 (39/120) =======================q-point: ( 0.47 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( -8.480 8.480 4.596) 12.843 2.366 ( -5.915 5.915 4.070) 9.303 3.139 ( -7.801 7.801 -8.161) 13.723 4.240 ( 2.342 -2.342 1.362) 3.582 4.304 ( 0.909 -0.909 7.928) 8.032 4.848 ( -1.268 1.268 -6.401) 6.647======================= Grid point 53 (40/120) =======================q-point: ( 0.53 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.300 ( -6.461 6.461 2.925) 9.593 2.420 ( 1.211 -1.211 -3.431) 3.834 3.269 ( -10.709 10.709 -7.378) 16.846 4.189 ( 3.136 -3.136 0.986) 4.544 4.365 ( 1.528 -1.528 7.339) 7.651 4.813 ( -1.002 1.002 -3.956) 4.202======================= Grid point 54 (41/120) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.274 ( 4.534 -4.534 -8.603) 10.730 2.434 ( -2.877 2.877 1.294) 4.269 3.406 ( -6.595 6.595 -5.829) 10.998 4.124 ( 3.294 -3.294 0.685) 4.708 4.405 ( 2.135 -2.135 7.299) 7.899 4.810 ( -2.309 2.309 -3.105) 4.507======================= Grid point 55 (42/120) =======================q-point: (-0.33 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.042 ( 6.320 -6.320 -9.126) 12.774 2.456 ( 1.755 -1.755 0.105) 2.485 3.407 ( 1.245 -1.245 -4.954) 5.258 4.060 ( 2.664 -2.664 0.322) 3.781 4.439 ( 2.448 -2.448 7.357) 8.131 4.852 ( -4.864 4.864 -3.503) 7.720======================= Grid point 56 (43/120) =======================q-point: (-0.27 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( 7.808 -7.808 -6.051) 12.592 2.359 ( 6.366 -6.366 -0.315) 9.008 3.247 ( 8.307 -8.307 -2.943) 12.111 4.011 ( 1.627 -1.627 -0.042) 2.302 4.444 ( 3.233 -3.233 4.393) 6.341 4.957 ( -7.019 7.019 -2.265) 10.182======================= Grid point 57 (44/120) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.557 ( 9.097 -9.097 0.000) 12.865 2.165 ( 10.099 -10.099 0.000) 14.282 2.976 ( 13.438 -13.438 0.000) 19.004 3.986 ( 0.556 -0.556 0.000) 0.787 4.391 ( 3.479 -3.479 0.000) 4.920 5.113 ( -7.426 7.426 0.000) 10.502======================= Grid point 64 (45/120) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 0.000 -0.000 9.500) 9.500 1.335 ( 0.000 -0.000 9.500) 9.500 2.951 ( 0.000 -0.000 12.027) 12.027 4.280 ( 0.000 -0.000 1.999) 1.999 4.280 ( 0.000 -0.000 1.999) 1.999 4.843 ( -0.000 0.000 -11.627) 11.627======================= Grid point 65 (46/120) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( -4.323 4.323 7.771) 9.887 1.539 ( -8.510 8.510 7.764) 14.322 3.031 ( 0.274 -0.274 2.090) 2.126 4.289 ( 0.905 -0.905 2.751) 3.034 4.298 ( 0.235 -0.235 1.581) 1.615 4.764 ( -2.384 2.384 -7.721) 8.425======================= Grid point 66 (47/120) =======================q-point: ( 0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.701 ( -7.108 7.108 6.015) 11.714 1.871 ( -12.607 12.607 6.275) 18.902 2.992 ( 0.051 -0.051 -7.296) 7.296 4.305 ( 0.617 -0.617 1.207) 1.489 4.323 ( -0.043 0.043 4.816) 4.816 4.751 ( -2.437 2.437 -4.881) 5.976======================= Grid point 67 (48/120) =======================q-point: ( 0.47 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.940 ( -8.235 8.235 4.452) 12.468 2.222 ( -11.067 11.067 4.851) 16.386 2.895 ( -2.728 2.728 -12.686) 13.259 4.295 ( 1.333 -1.333 0.876) 2.080 4.391 ( -0.464 0.464 5.489) 5.528 4.753 ( -1.616 1.616 -3.130) 3.876======================= Grid point 68 (49/120) =======================q-point: ( 0.53 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.169 ( -7.726 7.726 2.962) 11.321 2.394 ( -0.852 0.852 -2.070) 2.395 2.917 ( -11.369 11.369 -8.726) 18.294 4.262 ( 2.285 -2.285 0.629) 3.292 4.460 ( -0.046 0.046 5.244) 5.244 4.750 ( -0.853 0.853 -2.376) 2.665======================= Grid point 69 (50/120) =======================q-point: (-0.40 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.282 ( 4.003 -4.003 -6.972) 8.981 2.352 ( -5.623 5.623 1.531) 8.098 3.139 ( -11.695 11.695 -3.535) 16.913 4.206 ( 3.100 -3.100 0.452) 4.408 4.516 ( 0.556 -0.556 5.716) 5.770 4.736 ( -0.693 0.693 -3.150) 3.299======================= Grid point 70 (51/120) =======================q-point: (-0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.098 ( 5.583 -5.583 -4.957) 9.323 2.454 ( -2.146 2.146 0.429) 3.065 3.315 ( -5.787 5.787 -1.958) 8.415 4.134 ( 3.344 -3.344 0.241) 4.735 4.566 ( 1.567 -1.567 6.344) 6.720 4.719 ( -2.473 2.473 -4.643) 5.812======================= Grid point 71 (52/120) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.924 ( 6.845 -6.845 0.000) 9.681 2.457 ( 2.134 -2.134 0.000) 3.018 3.349 ( 1.761 -1.761 0.000) 2.490 4.064 ( 2.801 -2.801 0.000) 3.962 4.547 ( 3.206 -3.206 0.000) 4.533 4.790 ( -5.862 5.862 0.000) 8.291======================= Grid point 80 (53/120) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( 0.000 -0.000 6.588) 6.588 1.520 ( 0.000 -0.000 6.588) 6.588 3.011 ( -0.000 0.000 -6.482) 6.482 4.316 ( 0.000 -0.000 1.062) 1.062 4.316 ( 0.000 -0.000 1.062) 1.062 4.685 ( -0.000 0.000 -1.688) 1.688======================= Grid point 81 (54/120) =======================q-point: ( 0.40 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.635 ( -4.010 4.010 5.101) 7.628 1.687 ( -8.283 8.283 5.148) 12.795 2.890 ( 0.686 -0.686 -12.383) 12.421 4.324 ( 0.155 -0.155 0.692) 0.725 4.340 ( -1.145 1.145 1.352) 2.110 4.696 ( -0.642 0.642 1.127) 1.447======================= Grid point 82 (55/120) =======================q-point: ( 0.47 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.812 ( -6.777 6.777 3.660) 10.260 1.991 ( -12.707 12.707 4.144) 18.442 2.717 ( 0.476 -0.476 -14.236) 14.252 4.323 ( 0.519 -0.519 0.440) 0.856 4.397 ( -2.208 2.208 1.473) 3.452 4.724 ( -0.250 0.250 1.596) 1.634======================= Grid point 83 (56/120) =======================q-point: ( 0.53 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( -7.894 7.894 2.301) 11.399 2.309 ( -8.152 8.152 2.727) 11.847 2.587 ( -5.295 5.295 -11.980) 14.128 4.308 ( 1.238 -1.238 0.282) 1.773 4.468 ( -2.409 2.409 1.413) 3.689 4.738 ( 0.410 -0.410 0.930) 1.096======================= Grid point 84 (57/120) =======================q-point: ( 0.60 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.216 ( -7.347 7.347 1.017) 10.440 2.302 ( 3.222 -3.222 -3.714) 5.878 2.799 ( -14.838 14.838 -1.940) 21.073 4.271 ( 2.199 -2.199 0.167) 3.115 4.538 ( -2.230 2.230 1.622) 3.546 4.723 ( 1.222 -1.222 -0.362) 1.766======================= Grid point 85 (58/120) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.186 ( 4.576 -4.576 0.000) 6.471 2.369 ( -5.326 5.326 0.000) 7.532 3.101 ( -11.642 11.642 0.000) 16.464 4.211 ( 3.059 -3.059 0.000) 4.327 4.608 ( -2.640 2.640 0.000) 3.734 4.675 ( 2.276 -2.276 0.000) 3.218======================= Grid point 96 (59/120) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 0.000 -0.000 3.838) 3.838 1.639 ( 0.000 -0.000 3.838) 3.838 2.742 ( -0.000 0.000 -14.116) 14.116 4.331 ( 0.000 -0.000 0.358) 0.358 4.331 ( 0.000 -0.000 0.358) 0.358 4.720 ( 0.000 -0.000 3.211) 3.211======================= Grid point 97 (60/120) =======================q-point: ( 0.47 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( -3.917 3.917 2.512) 6.082 1.777 ( -8.399 8.399 2.635) 12.167 2.580 ( 0.709 -0.709 -12.034) 12.076 4.333 ( 0.112 -0.112 0.175) 0.236 4.355 ( -1.720 1.720 0.192) 2.440 4.754 ( 0.197 -0.197 2.699) 2.713======================= Grid point 98 (61/120) =======================q-point: ( 0.53 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.868 ( -6.675 6.675 1.226) 9.519 2.063 ( -13.601 13.601 1.987) 19.337 2.444 ( 1.273 -1.273 -7.484) 7.698 4.328 ( 0.466 -0.466 0.082) 0.664 4.410 ( -2.812 2.812 0.097) 3.978 4.768 ( 0.643 -0.643 1.344) 1.623======================= Grid point 99 (62/120) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.045 ( -7.794 7.794 0.000) 11.023 2.350 ( 2.587 -2.587 0.000) 3.659 2.426 ( -15.973 15.973 0.000) 22.589 4.311 ( 1.196 -1.196 0.000) 1.691 4.480 ( -3.084 3.084 0.000) 4.362 4.754 ( 1.182 -1.182 0.000) 1.672======================= Grid point 113 (63/120) =======================q-point: ( 0.47 0.47 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.698 ( 0.000 -0.000 1.256) 1.256 1.698 ( 0.000 -0.000 1.256) 1.256 2.478 ( -0.000 0.000 -6.868) 6.868 4.335 ( 0.000 -0.000 0.056) 0.056 4.335 ( 0.000 -0.000 0.056) 0.056 4.782 ( 0.000 -0.000 1.617) 1.617======================= Grid point 114 (64/120) =======================q-point: (-0.47 -0.53 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 512Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.751 ( -3.902 3.902 0.000) 5.518 1.808 ( -8.598 8.598 0.000) 12.159 2.428 ( 0.840 -0.840 0.000) 1.188 4.335 ( 0.099 -0.099 0.000) 0.140 4.356 ( -1.730 1.730 0.000) 2.447 4.788 ( 0.336 -0.336 0.000) 0.475======================= Grid point 262 (65/120) =======================q-point: ( 0.20 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( 0.000 8.049 13.409) 15.639 1.116 ( 0.000 23.301 10.792) 25.679 1.869 ( 0.000 7.512 32.012) 32.881 4.076 ( -0.000 -5.185 2.139) 5.609 4.184 ( 0.000 1.797 2.706) 3.248 5.489 ( -0.000 0.512 -10.148) 10.161======================= Grid point 263 (66/120) =======================q-point: ( 0.27 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.173 ( -10.228 8.435 11.004) 17.229 1.511 ( -2.670 21.127 9.912) 23.489 2.322 ( -3.199 9.456 26.079) 27.925 4.046 ( -0.620 -4.559 2.021) 5.025 4.223 ( 3.189 2.528 3.008) 5.061 5.376 ( -1.328 -0.740 -10.722) 10.829======================= Grid point 264 (67/120) =======================q-point: ( 0.33 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( -13.323 8.087 8.666) 17.832 1.878 ( -3.516 16.587 9.592) 19.480 2.752 ( -6.074 10.964 18.707) 22.518 4.034 ( -1.029 -3.488 2.209) 4.255 4.240 ( 5.149 2.710 3.033) 6.562 5.256 ( -1.746 -2.064 -10.431) 10.775======================= Grid point 265 (68/120) =======================q-point: ( 0.40 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.854 ( -13.147 7.545 6.782) 16.607 2.182 ( -3.099 11.023 8.474) 14.245 3.135 ( -8.554 11.525 10.277) 17.652 4.040 ( -0.929 -2.833 3.191) 4.367 4.235 ( 6.384 2.275 2.764) 7.319 5.128 ( -1.232 -3.116 -9.438) 10.015======================= Grid point 266 (69/120) =======================q-point: ( 0.47 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.143 ( -10.896 6.471 5.008) 13.626 2.384 ( -1.654 5.106 5.136) 7.428 3.436 ( -9.845 9.968 1.492) 14.089 4.062 ( -0.468 -2.768 4.604) 5.392 4.213 ( 6.885 1.827 2.941) 7.707 5.000 ( -0.293 -3.355 -7.462) 8.187======================= Grid point 267 (70/120) =======================q-point: ( 0.53 0.13 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.355 ( -6.572 4.248 2.946) 8.362 2.445 ( 0.564 -0.326 -0.560) 0.859 3.608 ( -8.898 4.366 -5.341) 11.259 4.079 ( 1.191 -1.807 3.362) 3.998 4.201 ( 5.773 1.185 4.748) 7.568 4.905 ( -0.671 -1.662 -4.001) 4.384======================= Grid point 278 (71/120) =======================q-point: ( 0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( 0.000 6.233 11.712) 13.267 1.358 ( 0.000 20.226 10.084) 22.601 2.534 ( 0.000 3.455 24.731) 24.971 4.138 ( -0.000 -5.938 3.060) 6.680 4.249 ( 0.000 1.980 2.792) 3.423 5.208 ( -0.000 2.801 -13.688) 13.971======================= Grid point 279 (72/120) =======================q-point: ( 0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( -7.953 7.267 9.548) 14.395 1.722 ( -3.289 20.225 8.539) 22.199 2.831 ( -1.712 4.531 16.731) 17.418 4.114 ( -0.428 -5.178 3.767) 6.418 4.290 ( 3.072 2.747 2.698) 4.926 5.095 ( -2.043 1.908 -12.837) 13.138======================= Grid point 280 (73/120) =======================q-point: ( 0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( -11.069 7.499 7.438) 15.300 2.074 ( -4.614 15.964 7.523) 18.241 3.057 ( -3.729 6.327 6.439) 9.767 4.121 ( -0.813 -3.890 5.376) 6.686 4.305 ( 5.121 2.815 2.615) 6.402 5.000 ( -2.751 0.388 -10.854) 11.204======================= Grid point 281 (74/120) =======================q-point: ( 0.47 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( -11.115 7.180 5.627) 14.379 2.341 ( -3.349 8.436 5.269) 10.495 3.219 ( -6.553 8.803 -3.109) 11.406 4.157 ( -0.565 -3.520 5.979) 6.961 4.302 ( 6.028 2.306 3.399) 7.294 4.917 ( -2.206 -0.729 -8.127) 8.452======================= Grid point 282 (75/120) =======================q-point: ( 0.53 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( -8.800 5.940 3.819) 11.283 2.443 ( -0.009 0.638 -0.391) 0.748 3.351 ( -9.282 8.712 -7.320) 14.685 4.166 ( 1.835 -3.071 3.176) 4.784 4.312 ( 4.656 0.927 5.902) 7.574 4.853 ( -1.557 -0.661 -5.013) 5.290======================= Grid point 283 (76/120) =======================q-point: (-0.40 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.358 ( 2.891 -3.852 -6.747) 8.289 2.410 ( -4.258 3.134 1.805) 5.587 3.441 ( -9.009 2.286 -7.752) 12.103 4.134 ( 3.887 -0.832 1.594) 4.282 4.336 ( 3.832 -1.104 6.519) 7.642 4.832 ( -2.624 0.878 -2.682) 3.854======================= Grid point 284 (77/120) =======================q-point: (-0.33 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( 5.142 -6.105 -10.255) 12.995 2.451 ( 1.039 -1.589 0.020) 1.899 3.413 ( -4.538 -5.830 -7.112) 10.255 4.097 ( 5.273 1.219 0.496) 5.435 4.355 ( 3.009 -2.241 7.241) 8.155 4.872 ( -5.458 2.800 -2.502) 6.625======================= Grid point 285 (78/120) =======================q-point: (-0.27 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.882 ( 6.877 -7.474 -10.254) 14.433 2.351 ( 5.454 -7.838 -1.099) 9.612 3.257 ( 3.189 -9.732 -5.316) 11.539 4.054 ( 5.040 1.742 -0.220) 5.337 4.375 ( 2.656 -3.059 6.547) 7.699 4.960 ( -8.429 3.736 -2.829) 9.644======================= Grid point 286 (79/120) =======================q-point: (-0.20 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( 8.627 -8.549 -6.963) 14.000 2.133 ( 7.844 -13.982 -1.129) 16.071 3.004 ( 12.084 -10.439 -2.782) 16.210 4.024 ( 3.577 2.397 -0.382) 4.322 4.364 ( 2.969 -3.538 3.708) 5.923 5.082 ( -10.340 3.248 -1.855) 10.996======================= Grid point 287 (80/120) =======================q-point: (-0.13 0.20 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( 10.331 -9.144 -0.000) 13.797 1.838 ( 8.963 -18.730 0.000) 20.764 2.684 ( 20.012 -10.080 -0.000) 22.407 4.021 ( 2.509 3.557 -0.000) 4.353 4.311 ( 3.080 -3.254 0.000) 4.480 5.225 ( -11.040 1.983 0.000) 11.216======================= Grid point 294 (81/120) =======================q-point: ( 0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( 0.000 5.320 9.140) 10.575 1.573 ( 0.000 18.031 8.415) 19.898 2.957 ( 0.000 0.845 10.809) 10.842 4.213 ( -0.000 -4.681 3.462) 5.822 4.306 ( 0.000 2.196 2.113) 3.047 4.900 ( -0.000 3.718 -11.873) 12.442======================= Grid point 295 (82/120) =======================q-point: ( 0.40 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( -6.810 6.551 7.305) 11.944 1.901 ( -3.666 19.019 6.909) 20.564 3.035 ( -0.548 1.286 0.372) 1.447 4.219 ( -0.660 -3.452 5.154) 6.239 4.344 ( 2.659 2.983 2.033) 4.484 4.833 ( -2.237 2.593 -8.925) 9.559======================= Grid point 296 (83/120) =======================q-point: ( 0.47 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.858 ( -9.875 7.000 5.583) 13.330 2.223 ( -5.019 14.310 5.404) 16.099 3.027 ( -2.296 4.040 -8.290) 9.504 4.253 ( -0.268 -2.693 4.691) 5.416 4.369 ( 3.565 2.768 3.463) 5.689 4.798 ( -2.745 1.151 -6.121) 6.806======================= Grid point 297 (84/120) =======================q-point: ( 0.53 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.109 ( -9.873 6.693 3.996) 12.579 2.412 ( -1.580 3.600 0.471) 3.960 3.044 ( -7.374 9.777 -10.067) 15.853 4.252 ( 2.044 -2.313 2.085) 3.725 4.411 ( 2.540 1.187 5.592) 6.255 4.777 ( -2.169 0.386 -3.979) 4.548======================= Grid point 298 (85/120) =======================q-point: ( 0.60 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.315 ( -7.110 4.827 2.020) 8.828 2.359 ( 2.391 -3.064 -6.238) 7.349 3.179 ( -11.054 8.697 -6.274) 15.401 4.211 ( 3.702 -1.768 1.156) 4.262 4.455 ( 2.310 -0.436 6.012) 6.455 4.764 ( -1.849 0.444 -3.122) 3.655======================= Grid point 299 (86/120) =======================q-point: (-0.33 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( 4.602 -5.785 -8.190) 11.032 2.441 ( -3.050 2.124 0.863) 3.816 3.298 ( -9.355 0.730 -4.259) 10.305 4.160 ( 5.001 -0.314 0.696) 5.059 4.490 ( 2.102 -1.754 6.637) 7.180 4.761 ( -2.921 1.511 -3.804) 5.029======================= Grid point 300 (87/120) =======================q-point: (-0.27 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.950 ( 6.101 -7.156 -5.472) 10.880 2.450 ( 1.688 -2.926 -0.071) 3.379 3.302 ( -3.862 -6.239 -2.417) 7.725 4.104 ( 5.867 0.758 0.157) 5.918 4.508 ( 2.297 -3.298 4.982) 6.401 4.797 ( -6.066 3.596 -3.175) 7.733======================= Grid point 301 (88/120) =======================q-point: (-0.20 0.27 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.750 ( 7.532 -8.183 0.000) 11.122 2.338 ( 5.438 -8.897 0.000) 10.427 3.196 ( 3.918 -9.366 0.000) 10.152 4.052 ( 5.203 1.362 -0.000) 5.378 4.464 ( 2.815 -3.904 0.000) 4.813 4.914 ( -9.018 4.157 0.000) 9.930======================= Grid point 310 (89/120) =======================q-point: ( 0.40 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.578 ( 0.000 4.824 6.394) 8.010 1.741 ( 0.000 16.998 6.229) 18.104 2.997 ( -0.000 -0.836 -6.842) 6.893 4.294 ( 0.000 -1.667 3.105) 3.524 4.344 ( 0.000 2.409 1.165) 2.675 4.716 ( -0.000 2.188 -3.484) 4.114======================= Grid point 311 (90/120) =======================q-point: ( 0.47 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.746 ( -6.399 6.116 4.856) 10.096 2.038 ( -3.865 18.269 4.985) 19.328 2.874 ( -0.017 0.047 -12.589) 12.589 4.314 ( 0.360 -0.851 2.322) 2.500 4.389 ( 0.103 3.023 1.843) 3.543 4.717 ( -1.076 0.911 -1.086) 1.780======================= Grid point 312 (91/120) =======================q-point: ( 0.53 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.962 ( -9.397 6.646 3.442) 12.013 2.319 ( -4.176 10.854 2.837) 11.971 2.753 ( -2.945 5.656 -13.373) 14.816 4.310 ( 1.786 -0.869 0.960) 2.206 4.453 ( -0.560 2.588 2.726) 3.800 4.727 ( -0.980 -0.092 -0.357) 1.047======================= Grid point 313 (92/120) =======================q-point: ( 0.60 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.179 ( -9.202 6.304 2.082) 11.347 2.350 ( 1.857 -2.598 -5.121) 6.035 2.856 ( -10.723 13.752 -4.924) 18.120 4.278 ( 2.922 -1.322 0.541) 3.253 4.517 ( -0.360 1.789 3.193) 3.678 4.724 ( -0.478 -0.783 -1.057) 1.399======================= Grid point 314 (93/120) =======================q-point: (-0.33 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.205 ( 3.696 -5.165 -4.573) 7.826 2.354 ( -6.591 4.812 0.784) 8.198 3.088 ( -11.895 8.129 -1.798) 14.519 4.228 ( 4.107 -1.144 0.336) 4.276 4.579 ( -0.238 0.851 4.439) 4.527 4.693 ( -0.163 -0.986 -3.164) 3.318======================= Grid point 315 (94/120) =======================q-point: (-0.27 0.33 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.060 ( 4.946 -6.328 0.000) 8.032 2.451 ( -2.623 1.676 0.000) 3.113 3.249 ( -9.285 0.133 0.000) 9.286 4.168 ( 5.293 -0.206 -0.000) 5.297 4.608 ( 2.067 -3.516 0.000) 4.079 4.677 ( -3.549 3.233 0.000) 4.800======================= Grid point 326 (95/120) =======================q-point: ( 0.47 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.694 ( 0.000 4.558 3.741) 5.896 1.858 ( 0.000 16.826 3.932) 17.279 2.727 ( -0.000 -1.081 -14.104) 14.145 4.337 ( 0.000 0.300 0.724) 0.784 4.362 ( 0.000 2.580 0.430) 2.616 4.720 ( 0.000 -0.014 2.511) 2.511======================= Grid point 327 (96/120) =======================q-point: ( 0.53 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( -6.348 5.883 2.414) 8.985 2.132 ( -4.106 18.294 3.294) 19.037 2.559 ( 0.188 -0.373 -12.618) 12.625 4.337 ( 1.226 0.200 0.271) 1.272 4.414 ( -1.882 3.383 0.420) 3.894 4.743 ( 0.094 -0.782 2.050) 2.196======================= Grid point 328 (97/120) =======================q-point: ( 0.60 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.015 ( -9.265 6.482 1.175) 11.368 2.346 ( 0.246 0.172 -0.514) 0.596 2.519 ( -7.461 15.541 -5.116) 17.982 4.320 ( 1.981 -0.437 0.133) 2.033 4.485 ( -2.282 3.562 0.443) 4.254 4.743 ( 0.540 -1.577 0.823) 1.859======================= Grid point 329 (98/120) =======================q-point: (-0.33 0.40 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.203 ( -8.991 6.227 0.000) 10.937 2.270 ( 2.725 -4.333 0.000) 5.119 2.807 ( -11.640 14.623 -0.000) 18.690 4.284 ( 2.976 -1.062 -0.000) 3.160 4.554 ( -2.127 3.252 -0.000) 3.886 4.714 ( 1.133 -2.391 0.000) 2.646======================= Grid point 342 (99/120) =======================q-point: ( 0.53 0.47 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.751 ( 0.000 4.440 1.227) 4.606 1.922 ( -0.000 17.366 1.507) 17.431 2.460 ( -0.000 -1.499 -7.049) 7.207 4.342 ( 0.000 0.493 0.024) 0.494 4.367 ( -0.000 2.676 0.082) 2.678 4.775 ( -0.000 -0.667 1.502) 1.643======================= Grid point 343 (100/120) =======================q-point: (-0.40 -0.53 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.857 ( -6.375 5.812 0.000) 8.627 2.181 ( -4.804 20.360 -0.000) 20.920 2.389 ( 0.859 -2.524 0.000) 2.667 4.339 ( 1.181 0.266 -0.000) 1.211 4.418 ( -2.027 3.547 -0.000) 4.086 4.771 ( 0.334 -1.196 0.000) 1.242======================= Grid point 523 (101/120) =======================q-point: ( 0.40 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.559 ( 0.000 8.052 8.350) 11.600 2.021 ( 0.000 18.305 7.104) 19.635 3.017 ( 0.000 5.105 7.543) 9.108 4.111 ( 0.000 -3.689 5.345) 6.495 4.375 ( 0.000 3.623 2.416) 4.355 4.957 ( -0.000 0.517 -11.236) 11.248======================= Grid point 524 (102/120) =======================q-point: ( 0.47 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.776 ( -6.168 7.798 6.702) 11.990 2.283 ( -1.401 12.335 5.323) 13.507 3.125 ( -1.854 6.858 -2.100) 7.408 4.148 ( -0.214 -2.645 6.631) 7.142 4.424 ( 3.645 3.786 2.230) 5.709 4.854 ( -2.351 -0.930 -8.466) 8.835======================= Grid point 525 (103/120) =======================q-point: ( 0.53 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.021 ( -9.263 6.939 5.113) 12.653 2.432 ( -0.662 3.777 1.368) 4.071 3.187 ( -4.633 8.327 -8.108) 12.512 4.191 ( 0.535 -2.468 5.617) 6.158 4.436 ( 5.481 2.802 2.892) 6.801 4.796 ( -3.221 -1.146 -5.274) 6.286======================= Grid point 526 (104/120) =======================q-point: ( 0.60 0.27 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.250 ( -8.813 5.493 3.430) 10.937 2.411 ( 1.483 -2.609 -4.642) 5.528 3.235 ( -7.587 4.221 -9.080) 12.563 4.204 ( 2.120 -1.294 3.483) 4.278 4.439 ( 4.980 1.032 4.237) 6.619 4.774 ( -2.765 -0.431 -3.163) 4.223======================= Grid point 539 (105/120) =======================q-point: ( 0.47 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( 0.000 7.382 5.938) 9.474 2.165 ( 0.000 16.887 5.341) 17.712 3.005 ( -0.000 2.519 -7.918) 8.309 4.248 ( 0.000 -2.177 5.671) 6.075 4.420 ( 0.000 3.973 1.433) 4.223 4.756 ( -0.000 0.805 -5.419) 5.478======================= Grid point 540 (106/120) =======================q-point: ( 0.53 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.904 ( -5.861 7.290 4.485) 10.373 2.374 ( -1.160 8.405 2.327) 8.798 2.945 ( -1.746 6.977 -11.707) 13.740 4.281 ( 0.571 -1.958 4.060) 4.543 4.471 ( 1.992 3.861 1.896) 4.740 4.724 ( -1.829 -0.451 -2.627) 3.233======================= Grid point 541 (107/120) =======================q-point: ( 0.60 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.116 ( -8.749 6.503 3.127) 11.341 2.397 ( 0.899 -1.817 -4.563) 4.993 2.974 ( -5.930 9.720 -8.228) 14.048 4.280 ( 2.082 -1.568 2.165) 3.388 4.511 ( 2.389 2.227 3.282) 4.630 4.718 ( -2.147 -0.626 -1.868) 2.914======================= Grid point 542 (108/120) =======================q-point: (-0.33 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 2.325 -4.917 -7.067) 8.917 2.314 ( -7.446 4.627 1.313) 8.864 3.067 ( -8.917 2.867 -4.850) 10.548 4.258 ( 3.300 -0.053 1.400) 3.585 4.540 ( 2.316 -0.086 4.382) 4.958 4.710 ( -1.856 -0.169 -2.811) 3.373======================= Grid point 543 (109/120) =======================q-point: (-0.27 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.068 ( 4.084 -6.675 -5.189) 9.389 2.432 ( -3.477 1.527 0.395) 3.818 3.120 ( -10.015 -5.057 -2.414) 11.476 4.234 ( 4.671 1.633 0.619) 4.986 4.553 ( 1.773 -2.888 4.372) 5.531 4.700 ( -2.417 1.312 -3.385) 4.362======================= Grid point 544 (110/120) =======================q-point: (-0.20 0.33 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.899 ( 5.419 -7.550 0.000) 9.294 2.423 ( 1.833 -5.208 0.000) 5.522 3.136 ( -8.198 -7.736 0.000) 11.272 4.197 ( 6.295 2.168 -0.000) 6.658 4.517 ( 1.767 -4.279 0.000) 4.629 4.742 ( -5.168 2.026 0.000) 5.551======================= Grid point 555 (111/120) =======================q-point: ( 0.53 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( 0.000 6.992 3.502) 7.820 2.266 ( -0.000 14.703 3.488) 15.112 2.728 ( -0.000 2.918 -14.047) 14.347 4.334 ( 0.000 -0.690 1.702) 1.836 4.443 ( -0.000 4.245 0.615) 4.290 4.714 ( -0.000 -0.665 0.985) 1.188======================= Grid point 556 (112/120) =======================q-point: ( 0.60 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( -5.831 6.995 2.240) 9.378 2.371 ( 0.203 -0.027 -2.838) 2.846 2.698 ( -3.083 13.177 -7.291) 15.372 4.331 ( 1.421 -0.808 0.820) 1.829 4.504 ( -0.567 4.194 0.829) 4.313 4.715 ( -0.231 -1.737 0.908) 1.974======================= Grid point 557 (113/120) =======================q-point: ( 0.67 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.164 ( -8.555 6.246 1.105) 10.650 2.269 ( 1.781 -4.806 -4.396) 6.752 2.858 ( -6.913 10.334 -2.117) 12.613 4.307 ( 2.590 -0.519 0.483) 2.685 4.567 ( -0.611 3.372 1.346) 3.682 4.695 ( 0.128 -2.557 -0.396) 2.591======================= Grid point 558 (114/120) =======================q-point: (-0.27 0.40 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( 2.941 -5.990 0.000) 6.673 2.332 ( -7.543 4.772 0.000) 8.926 3.013 ( -9.268 2.125 0.000) 9.508 4.273 ( 3.616 0.469 -0.000) 3.646 4.626 ( -1.096 2.972 -0.000) 3.168 4.643 ( 1.021 -3.720 0.000) 3.858======================= Grid point 571 (115/120) =======================q-point: ( 0.60 0.47 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.885 ( 0.000 6.813 1.152) 6.910 2.332 ( -0.000 8.637 2.705) 9.051 2.453 ( -0.000 8.224 -8.356) 11.725 4.349 ( 0.000 -0.053 0.107) 0.119 4.451 ( -0.000 4.395 0.148) 4.397 4.749 ( -0.000 -1.661 1.154) 2.023======================= Grid point 572 (116/120) =======================q-point: (-0.33 -0.53 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.008 ( -5.874 6.903 -0.000) 9.064 2.312 ( 0.902 -4.217 0.000) 4.312 2.627 ( -3.785 16.533 -0.000) 16.960 4.338 ( 1.501 -0.372 -0.000) 1.547 4.512 ( -1.226 4.458 -0.000) 4.623 4.730 ( 0.322 -2.438 0.000) 2.459======================= Grid point 785 (117/120) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.998 ( 0.000 7.154 3.214) 7.843 2.406 ( -0.000 -0.814 -3.647) 3.737 2.908 ( -0.000 9.622 -9.133) 13.266 4.304 ( 0.000 -1.745 2.825) 3.321 4.546 ( -0.000 4.553 0.837) 4.629 4.685 ( -0.000 -1.963 -0.251) 1.979======================= Grid point 786 (118/120) =======================q-point: ( 0.67 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 1688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.138 ( -5.089 6.362 2.036) 8.397 2.296 ( 0.860 -4.925 -7.111) 8.692 2.931 ( -2.838 4.357 -5.399) 7.495 4.309 ( 1.110 -0.769 1.915) 2.343 4.592 ( 1.950 2.732 1.535) 3.691 4.668 ( -1.674 -1.740 -0.765) 2.533======================= Grid point 801 (119/120) =======================q-point: ( 0.67 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( 0.000 6.964 1.060) 7.044 2.290 ( 0.000 -4.720 -4.244) 6.347 2.780 ( -0.000 11.133 -2.257) 11.360 4.339 ( 0.000 -0.705 0.573) 0.909 4.558 ( -0.000 4.697 0.226) 4.703 4.696 ( -0.000 -2.978 0.579) 3.033======================= Grid point 802 (120/120) =======================q-point: (-0.27 0.47 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 8.55e-05 Number of triplets: 904Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.162 ( -5.151 6.285 -0.000) 8.126 2.196 ( 0.971 -5.825 0.000) 5.906 2.872 ( -2.915 3.669 -0.000) 4.687 4.330 ( 1.247 -0.107 -0.000) 1.252 4.613 ( -0.224 4.140 -0.000) 4.146 4.658 ( 0.287 -3.819 0.000) 3.829=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20250 10.0 1006.281 1006.281 1006.281 -0.000 -0.000 0.000 3/20250 20.0 330.640 330.640 330.640 -0.000 0.000 0.000 3/20250 30.0 166.902 166.902 166.902 -0.000 0.000 0.000 3/20250 40.0 106.042 106.042 106.042 -0.000 0.000 0.000 3/20250 50.0 76.514 76.514 76.514 -0.000 0.000 0.000 3/20250 60.0 59.788 59.788 59.788 -0.000 0.000 0.000 3/20250 70.0 49.186 49.186 49.186 -0.000 0.000 0.000 3/20250 80.0 41.894 41.894 41.894 -0.000 0.000 0.000 3/20250 90.0 36.567 36.567 36.567 -0.000 0.000 0.000 3/20250 100.0 32.498 32.498 32.498 -0.000 0.000 0.000 3/20250 110.0 29.282 29.282 29.282 -0.000 0.000 0.000 3/20250 120.0 26.670 26.670 26.670 -0.000 0.000 0.000 3/20250 130.0 24.504 24.504 24.504 -0.000 0.000 0.000 3/20250 140.0 22.676 22.676 22.676 -0.000 0.000 0.000 3/20250 150.0 21.110 21.110 21.110 -0.000 0.000 0.000 3/20250 160.0 19.754 19.754 19.754 -0.000 0.000 0.000 3/20250 170.0 18.566 18.566 18.566 -0.000 0.000 0.000 3/20250 180.0 17.517 17.517 17.517 -0.000 0.000 0.000 3/20250 190.0 16.582 16.582 16.582 -0.000 0.000 0.000 3/20250 200.0 15.745 15.745 15.745 -0.000 0.000 0.000 3/20250 210.0 14.990 14.990 14.990 -0.000 0.000 0.000 3/20250 220.0 14.305 14.305 14.305 -0.000 0.000 0.000 3/20250 230.0 13.681 13.681 13.681 -0.000 0.000 0.000 3/20250 240.0 13.110 13.110 13.110 -0.000 0.000 0.000 3/20250 250.0 12.586 12.586 12.586 -0.000 0.000 0.000 3/20250 260.0 12.103 12.103 12.103 -0.000 0.000 0.000 3/20250 270.0 11.656 11.656 11.656 -0.000 0.000 0.000 3/20250 280.0 11.241 11.241 11.241 -0.000 0.000 0.000 3/20250 290.0 10.855 10.855 10.855 -0.000 -0.000 0.000 3/20250 300.0 10.495 10.495 10.495 -0.000 -0.000 0.000 3/20250 310.0 10.158 10.158 10.158 -0.000 -0.000 0.000 3/20250 320.0 9.842 9.842 9.842 -0.000 -0.000 0.000 3/20250 330.0 9.546 9.546 9.546 -0.000 -0.000 0.000 3/20250 340.0 9.267 9.267 9.267 -0.000 -0.000 0.000 3/20250 350.0 9.004 9.004 9.004 -0.000 -0.000 0.000 3/20250 360.0 8.756 8.756 8.756 -0.000 -0.000 0.000 3/20250 370.0 8.521 8.521 8.521 -0.000 -0.000 0.000 3/20250 380.0 8.299 8.299 8.299 -0.000 -0.000 0.000 3/20250 390.0 8.088 8.088 8.088 -0.000 -0.000 0.000 3/20250 400.0 7.887 7.887 7.887 -0.000 -0.000 0.000 3/20250 410.0 7.697 7.697 7.697 -0.000 -0.000 0.000 3/20250 420.0 7.515 7.515 7.515 -0.000 -0.000 0.000 3/20250 430.0 7.342 7.342 7.342 -0.000 -0.000 0.000 3/20250 440.0 7.176 7.176 7.176 -0.000 -0.000 0.000 3/20250 450.0 7.018 7.018 7.018 -0.000 -0.000 0.000 3/20250 460.0 6.867 6.867 6.867 -0.000 -0.000 0.000 3/20250 470.0 6.722 6.722 6.722 -0.000 -0.000 0.000 3/20250 480.0 6.583 6.583 6.583 -0.000 -0.000 0.000 3/20250 490.0 6.450 6.450 6.450 -0.000 -0.000 0.000 3/20250 500.0 6.322 6.322 6.322 -0.000 -0.000 0.000 3/20250 510.0 6.199 6.199 6.199 -0.000 -0.000 0.000 3/20250 520.0 6.081 6.081 6.081 -0.000 -0.000 0.000 3/20250 530.0 5.967 5.967 5.967 -0.000 -0.000 0.000 3/20250 540.0 5.858 5.858 5.858 -0.000 -0.000 0.000 3/20250 550.0 5.752 5.752 5.752 -0.000 -0.000 0.000 3/20250 560.0 5.651 5.651 5.651 -0.000 -0.000 0.000 3/20250 570.0 5.552 5.552 5.552 -0.000 -0.000 0.000 3/20250 580.0 5.457 5.457 5.457 -0.000 -0.000 0.000 3/20250 590.0 5.366 5.366 5.366 -0.000 -0.000 0.000 3/20250 600.0 5.277 5.277 5.277 -0.000 -0.000 0.000 3/20250 610.0 5.191 5.191 5.191 -0.000 -0.000 0.000 3/20250 620.0 5.108 5.108 5.108 -0.000 -0.000 0.000 3/20250 630.0 5.028 5.028 5.028 -0.000 -0.000 0.000 3/20250 640.0 4.950 4.950 4.950 -0.000 -0.000 0.000 3/20250 650.0 4.875 4.875 4.875 -0.000 -0.000 0.000 3/20250 660.0 4.801 4.801 4.801 -0.000 -0.000 0.000 3/20250 670.0 4.730 4.730 4.730 -0.000 -0.000 0.000 3/20250 680.0 4.661 4.661 4.661 -0.000 -0.000 0.000 3/20250 690.0 4.594 4.594 4.594 -0.000 -0.000 0.000 3/20250 700.0 4.529 4.529 4.529 -0.000 -0.000 0.000 3/20250 710.0 4.466 4.466 4.466 -0.000 -0.000 0.000 3/20250 720.0 4.404 4.404 4.404 -0.000 -0.000 0.000 3/20250 730.0 4.345 4.345 4.345 -0.000 -0.000 0.000 3/20250 740.0 4.286 4.286 4.286 -0.000 -0.000 0.000 3/20250 750.0 4.230 4.230 4.230 -0.000 -0.000 0.000 3/20250 760.0 4.174 4.174 4.174 -0.000 -0.000 0.000 3/20250 770.0 4.121 4.121 4.121 -0.000 -0.000 0.000 3/20250 780.0 4.068 4.068 4.068 -0.000 -0.000 0.000 3/20250 790.0 4.017 4.017 4.017 -0.000 -0.000 0.000 3/20250 800.0 3.967 3.967 3.967 -0.000 -0.000 0.000 3/20250 810.0 3.919 3.919 3.919 -0.000 -0.000 0.000 3/20250 820.0 3.871 3.871 3.871 -0.000 -0.000 0.000 3/20250 830.0 3.825 3.825 3.825 -0.000 -0.000 0.000 3/20250 840.0 3.780 3.780 3.780 -0.000 -0.000 0.000 3/20250 850.0 3.736 3.736 3.736 -0.000 -0.000 0.000 3/20250 860.0 3.693 3.693 3.693 -0.000 -0.000 0.000 3/20250 870.0 3.650 3.650 3.650 -0.000 -0.000 0.000 3/20250 880.0 3.609 3.609 3.609 -0.000 -0.000 0.000 3/20250 890.0 3.569 3.569 3.569 -0.000 -0.000 0.000 3/20250 900.0 3.530 3.530 3.530 -0.000 -0.000 0.000 3/20250 910.0 3.491 3.491 3.491 -0.000 -0.000 0.000 3/20250 920.0 3.454 3.454 3.454 -0.000 -0.000 0.000 3/20250 930.0 3.417 3.417 3.417 -0.000 -0.000 0.000 3/20250 940.0 3.381 3.381 3.381 -0.000 -0.000 0.000 3/20250 950.0 3.345 3.345 3.345 -0.000 -0.000 0.000 3/20250 960.0 3.311 3.311 3.311 -0.000 -0.000 0.000 3/20250 970.0 3.277 3.277 3.277 -0.000 -0.000 0.000 3/20250 980.0 3.244 3.244 3.244 -0.000 -0.000 0.000 3/20250 990.0 3.211 3.211 3.211 -0.000 -0.000 0.000 3/20250 1000.0 3.179 3.179 3.179 -0.000 -0.000 0.000 3/20250Thermal conductivity related properties were written into "kappa-m151515.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:30:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|