# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/7c237635-f5e0-489a-819a-b86c6499f6c9/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 YbS / Fm-3m (225) / materials id 1820](https://mdr.nims.go.jp/datasets/f5707dc7-406c-455e-8ebc-c2f041df5298) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 18:58:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.777132884999999 2.777132884999999 b 2.777132884999999 0.000000000000000 2.777132884999999 c 2.777132884999999 2.777132884999999 0.000000000000000Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.554265769999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.554265769999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.554265769999998Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 3 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 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 11.108531539999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.108531539999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.108531539999996Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 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 ---------------------------- 5.5145084 0.0000000 0.0000000 0.0000000 5.5145084 0.0000000 0.0000000 0.0000000 5.5145084-------------------------- Born effective charges -------------------------- 1 S -2.4433681 0.0000000 0.0000000 0.0000000 -2.4433681 0.0000000 0.0000000 0.0000000 -2.4433681 2 Yb 2.4433681 0.0000000 0.0000000 0.0000000 2.4433681 0.0000000 0.0000000 0.0000000 2.4433681----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 33Number of blocks in projector: 33Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 28Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 3Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 2Use standard eigh solver.Tree of FC basis block matrices:- (33, 31), data: False|-- (2, 2), data: True|-- (3, 3), data: True|-- (28, 26), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192Permutation basis: 852/852Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 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 18:58:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:58:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.777132884999999 2.777132884999999 b 2.777132884999999 0.000000000000000 2.777132884999999 c 2.777132884999999 2.777132884999999 0.000000000000000Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054-------------------------------- supercell ---------------------------------Lattice vectors: a 11.108531539999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.108531539999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.108531539999996Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 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 ---------------------------- 5.5145084 0.0000000 0.0000000 0.0000000 5.5145084 0.0000000 0.0000000 0.0000000 5.5145084-------------------------- Born effective charges -------------------------- 1 S -2.4433681 0.0000000 0.0000000 0.0000000 -2.4433681 0.0000000 0.0000000 0.0000000 -2.4433681 2 Yb 2.4433681 0.0000000 0.0000000 0.0000000 2.4433681 0.0000000 0.0000000 0.0000000 2.4433681----------------------------------------------------------------------------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 (zzz) -0.00000002 (zzz) -0.00000002 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:58:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 18:58:53]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.777132884999999 2.777132884999999 b 2.777132884999999 0.000000000000000 2.777132884999999 c 2.777132884999999 2.777132884999999 0.000000000000000Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054-------------------------------- supercell ---------------------------------Lattice vectors: a 11.108531539999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.108531539999996 0.000000000000000 c 0.000000000000000 0.000000000000000 11.108531539999996Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 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 ---------------------------- 5.5145084 0.0000000 0.0000000 0.0000000 5.5145084 0.0000000 0.0000000 0.0000000 5.5145084-------------------------- Born effective charges -------------------------- 1 S -2.4433681 0.0000000 0.0000000 0.0000000 -2.4433681 0.0000000 0.0000000 0.0000000 -2.4433681 2 Yb 2.4433681 0.0000000 0.0000000 0.0000000 2.4433681 0.0000000 0.0000000 0.0000000 2.4433681----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 16 16 16 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.19, Number of G-points: 307, Lambda: 0.29Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/145) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 145Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/145) =======================q-point: ( 0.06 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( -15.119 15.119 15.119) 26.187 0.520 ( -15.119 15.119 15.119) 26.187 0.770 ( -22.577 22.577 22.577) 39.104 6.047 ( -1.077 1.077 1.077) 1.866 6.047 ( -1.077 1.077 1.077) 1.866 8.793 ( 1.129 -1.129 -1.129) 1.956======================= Grid point 2 (3/145) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( -13.945 13.945 13.945) 24.154 1.012 ( -13.945 13.945 13.945) 24.154 1.517 ( -21.551 21.551 21.551) 37.327 6.104 ( -2.293 2.293 2.293) 3.972 6.104 ( -2.293 2.293 2.293) 3.972 8.740 ( 1.949 -1.949 -1.949) 3.375======================= Grid point 3 (4/145) =======================q-point: ( 0.19 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( -12.277 12.277 12.277) 21.264 1.456 ( -12.277 12.277 12.277) 21.264 2.218 ( -19.891 19.891 19.891) 34.453 6.201 ( -3.459 3.459 3.459) 5.992 6.201 ( -3.459 3.459 3.459) 5.992 8.666 ( 2.358 -2.358 -2.358) 4.085======================= Grid point 4 (5/145) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.839 ( -10.381 10.381 10.381) 17.981 1.839 ( -10.381 10.381 10.381) 17.981 2.853 ( -17.608 17.608 17.608) 30.498 6.331 ( -4.114 4.114 4.114) 7.126 6.331 ( -4.114 4.114 4.114) 7.126 8.584 ( 2.472 -2.472 -2.472) 4.281======================= Grid point 5 (6/145) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.155 ( -8.331 8.331 8.331) 14.430 2.155 ( -8.331 8.331 8.331) 14.430 3.399 ( -14.607 14.607 14.607) 25.300 6.470 ( -3.922 3.922 3.922) 6.794 6.470 ( -3.922 3.922 3.922) 6.794 8.501 ( 2.407 -2.407 -2.407) 4.169======================= Grid point 6 (7/145) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 417Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.398 ( -5.977 5.977 5.977) 10.352 2.398 ( -5.977 5.977 5.977) 10.352 3.829 ( -10.692 10.692 10.692) 18.518 6.587 ( -2.952 2.952 2.952) 5.113 6.587 ( -2.952 2.952 2.952) 5.113 8.425 ( 2.077 -2.077 -2.077) 3.597======================= Grid point 7 (8/145) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 408Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( -3.167 3.167 3.167) 5.486 2.553 ( -3.167 3.167 3.167) 5.486 4.109 ( -5.732 5.732 5.732) 9.928 6.664 ( -1.544 1.544 1.544) 2.675 6.664 ( -1.544 1.544 1.544) 2.675 8.367 ( 1.266 -1.266 -1.266) 2.193======================= Grid point 8 (9/145) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 213Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.607 ( -0.000 0.000 0.000) 0.000 2.607 ( -0.000 0.000 0.000) 0.000 4.207 ( -0.000 0.000 0.000) 0.000 6.690 ( -0.000 0.000 0.000) 0.000 6.690 ( -0.000 0.000 0.000) 0.000 8.345 ( -0.000 0.000 0.000) 0.000======================= Grid point 18 (10/145) =======================q-point: ( 0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.451 ( 0.000 -0.000 19.565) 19.565 0.451 ( 0.000 -0.000 19.565) 19.565 1.039 ( 0.000 -0.000 44.621) 44.621 6.068 ( 0.000 -0.000 3.348) 3.348 6.068 ( 0.000 -0.000 3.348) 3.348 8.764 ( -0.000 0.000 -4.345) 4.345======================= Grid point 19 (11/145) =======================q-point: ( 0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.807 ( -11.233 11.233 15.016) 21.860 0.871 ( -14.952 14.952 14.722) 25.765 1.588 ( -5.915 5.915 39.391) 40.270 6.108 ( 0.053 -0.053 4.609) 4.609 6.123 ( -0.831 0.831 4.732) 4.876 8.711 ( -0.330 0.330 -6.032) 6.050======================= Grid point 20 (12/145) =======================q-point: ( 0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.233 ( -12.999 12.999 11.189) 21.521 1.363 ( -14.189 14.189 13.093) 23.960 2.170 ( -9.970 9.970 31.574) 34.579 6.179 ( -1.499 1.499 5.381) 5.784 6.212 ( -1.816 1.816 5.851) 6.390 8.642 ( -0.002 0.002 -6.706) 6.706======================= Grid point 21 (13/145) =======================q-point: ( 0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( -12.349 12.349 8.592) 19.463 1.791 ( -10.884 10.884 12.668) 19.935 2.736 ( -12.536 12.536 23.512) 29.447 6.294 ( -2.856 2.856 5.957) 7.198 6.333 ( -2.613 2.613 6.413) 7.402 8.563 ( 0.206 -0.206 -6.805) 6.811======================= Grid point 22 (14/145) =======================q-point: ( 0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.978 ( -10.781 10.781 6.659) 16.637 2.136 ( -7.673 7.673 11.537) 15.839 3.252 ( -13.220 13.220 16.214) 24.747 6.433 ( -3.231 3.231 6.135) 7.650 6.466 ( -2.773 2.773 6.155) 7.298 8.482 ( 0.267 -0.267 -6.615) 6.625======================= Grid point 23 (15/145) =======================q-point: ( 0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.263 ( -8.595 8.595 5.012) 13.147 2.395 ( -4.884 4.884 9.196) 11.501 3.684 ( -11.959 11.959 9.618) 19.456 6.567 ( -2.502 2.502 5.794) 6.789 6.587 ( -2.142 2.142 5.100) 5.932 8.404 ( 0.149 -0.149 -6.156) 6.160======================= Grid point 24 (16/145) =======================q-point: ( 0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.473 ( -5.733 5.733 3.349) 8.772 2.560 ( -2.243 2.243 5.654) 6.483 3.994 ( -8.822 8.822 3.376) 12.925 6.669 ( -1.014 1.014 5.068) 5.267 6.671 ( -0.946 0.946 3.528) 3.772 8.341 ( -0.352 0.352 -5.266) 5.290======================= Grid point 25 (17/145) =======================q-point: ( 0.50 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.591 ( -2.217 2.217 1.572) 3.508 2.620 ( 0.411 -0.411 1.237) 1.367 4.146 ( -4.076 4.076 -2.506) 6.285 6.706 ( 0.472 -0.472 1.732) 1.856 6.723 ( 0.793 -0.793 4.115) 4.265 8.307 ( -1.357 1.357 -3.919) 4.363======================= Grid point 26 (18/145) =======================q-point: (-0.44 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.569 ( 2.944 -2.944 -3.456) 5.411 2.606 ( 1.647 -1.647 -0.159) 2.335 4.117 ( 1.594 -1.594 -7.471) 7.804 6.689 ( 1.896 -1.896 -0.125) 2.684 6.725 ( 2.629 -2.629 2.979) 4.764 8.316 ( -2.578 2.578 -2.486) 4.413======================= Grid point 27 (19/145) =======================q-point: (-0.38 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.413 ( 5.123 -5.123 -7.830) 10.668 2.516 ( 5.401 -5.401 -1.578) 7.800 3.912 ( 7.295 -7.295 -10.813) 14.945 6.619 ( 3.201 -3.201 -1.905) 4.912 6.673 ( 4.315 -4.315 1.757) 6.350 8.364 ( -3.514 3.514 -1.456) 5.178======================= Grid point 28 (20/145) =======================q-point: (-0.31 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.168 ( 6.882 -6.882 -11.589) 15.133 2.332 ( 8.750 -8.750 -2.542) 12.633 3.557 ( 12.475 -12.475 -12.224) 21.464 6.506 ( 4.165 -4.165 -3.300) 6.752 6.574 ( 5.609 -5.609 0.759) 7.969 8.435 ( -3.963 3.963 -0.939) 5.683======================= Grid point 29 (21/145) =======================q-point: (-0.25 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.847 ( 8.400 -8.400 -14.652) 18.863 2.069 ( 11.718 -11.718 -3.081) 16.855 3.087 ( 17.062 -17.062 -11.798) 26.859 6.366 ( 4.457 -4.457 -3.865) 7.393 6.445 ( 6.203 -6.203 0.344) 8.778 8.517 ( -4.070 4.070 -0.699) 5.798======================= Grid point 30 (22/145) =======================q-point: (-0.19 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.464 ( 9.985 -9.985 -16.508) 21.724 1.738 ( 14.493 -14.493 -3.208) 20.746 2.533 ( 21.165 -21.165 -9.730) 31.474 6.229 ( 3.915 -3.915 -3.327) 6.459 6.312 ( 5.920 -5.920 0.527) 8.388 8.601 ( -3.962 3.962 -0.516) 5.626======================= Grid point 31 (23/145) =======================q-point: (-0.12 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( 11.951 -11.951 -14.698) 22.399 1.348 ( 17.134 -17.134 -2.584) 24.368 1.925 ( 24.781 -24.781 -6.068) 35.567 6.123 ( 2.797 -2.797 -1.861) 4.372 6.196 ( 4.884 -4.884 0.723) 6.945 8.682 ( -3.545 3.545 -0.314) 5.023======================= Grid point 32 (24/145) =======================q-point: (-0.06 0.06 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 13.911 -13.911 0.000) 19.673 0.919 ( 19.306 -19.306 0.000) 27.303 1.296 ( 27.523 -27.523 0.000) 38.923 6.063 ( 1.624 -1.624 0.000) 2.297 6.108 ( 3.415 -3.415 0.000) 4.830 8.751 ( -2.658 2.658 -0.000) 3.758======================= Grid point 35 (25/145) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.871 ( 0.000 -0.000 17.582) 17.582 0.871 ( 0.000 -0.000 17.582) 17.582 1.975 ( 0.000 -0.000 37.919) 37.919 6.171 ( 0.000 -0.000 5.561) 5.561 6.171 ( 0.000 -0.000 5.561) 5.561 8.620 ( -0.000 0.000 -8.264) 8.264======================= Grid point 36 (26/145) =======================q-point: ( 0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( -7.233 7.233 14.709) 17.916 1.204 ( -11.429 11.429 14.463) 21.689 2.405 ( -2.764 2.764 32.154) 32.390 6.235 ( -0.025 0.025 6.380) 6.380 6.248 ( -1.005 1.005 6.135) 6.298 8.532 ( -1.037 1.037 -9.654) 9.765======================= Grid point 37 (27/145) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.491 ( -9.782 9.782 11.347) 17.892 1.643 ( -13.486 13.486 11.873) 22.466 2.815 ( -5.279 5.279 24.453) 25.567 6.326 ( -1.293 1.293 7.187) 7.416 6.353 ( -2.003 2.003 6.389) 6.989 8.448 ( -1.483 1.483 -10.218) 10.431======================= Grid point 38 (28/145) =======================q-point: ( 0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( -9.992 9.992 8.692) 16.590 2.051 ( -11.094 11.094 10.570) 18.918 3.191 ( -8.008 8.008 15.838) 19.470 6.452 ( -2.323 2.323 7.749) 8.416 6.477 ( -2.540 2.540 6.143) 7.116 8.369 ( -1.646 1.646 -10.167) 10.430======================= Grid point 39 (29/145) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.130 ( -8.957 8.957 6.603) 14.285 2.368 ( -7.094 7.094 9.153) 13.580 3.527 ( -10.005 10.005 7.503) 16.015 6.595 ( -2.234 2.234 7.945) 8.550 6.598 ( -2.274 2.274 5.342) 6.236 8.295 ( -1.768 1.768 -9.712) 10.029======================= Grid point 40 (30/145) =======================q-point: ( 0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.374 ( -6.983 6.983 4.749) 10.958 2.571 ( -3.078 3.078 6.416) 7.753 3.800 ( -9.962 9.962 0.436) 14.095 6.692 ( -1.239 1.239 4.138) 4.493 6.722 ( -1.025 1.025 7.775) 7.909 8.233 ( -2.098 2.098 -8.816) 9.302======================= Grid point 41 (31/145) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.544 ( -4.150 4.150 2.924) 6.557 2.650 ( 0.394 -0.394 2.268) 2.336 3.973 ( -7.397 7.397 -4.966) 11.580 6.742 ( 0.265 -0.265 2.743) 2.769 6.809 ( 0.868 -0.868 7.223) 7.326 8.196 ( -2.833 2.833 -7.401) 8.416======================= Grid point 42 (32/145) =======================q-point: (-0.44 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.606 ( 3.281 -3.281 -2.451) 5.248 2.622 ( -0.675 0.675 1.185) 1.522 4.013 ( -2.821 2.821 -8.513) 9.401 6.740 ( 1.923 -1.923 1.279) 3.005 6.842 ( 2.961 -2.961 6.170) 7.457 8.197 ( -3.843 3.843 -5.657) 7.845======================= Grid point 43 (33/145) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.453 ( 5.632 -5.632 -6.682) 10.396 2.601 ( 3.023 -3.023 -0.226) 4.282 3.908 ( 2.741 -2.741 -9.989) 10.715 6.685 ( 3.515 -3.515 -0.177) 4.973 6.814 ( 4.859 -4.859 4.652) 8.297 8.240 ( -4.670 4.670 -4.032) 7.738======================= Grid point 44 (34/145) =======================q-point: (-0.31 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.211 ( 7.579 -7.579 -9.606) 14.393 2.485 ( 6.538 -6.538 -1.103) 9.312 3.672 ( 8.368 -8.368 -9.438) 15.137 6.581 ( 4.796 -4.796 -1.390) 6.923 6.731 ( 6.265 -6.265 3.034) 9.366 8.311 ( -5.020 5.020 -2.811) 7.636======================= Grid point 45 (35/145) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.904 ( 9.378 -9.378 -10.522) 16.929 2.287 ( 9.702 -9.702 -1.396) 13.792 3.329 ( 13.579 -13.579 -7.288) 20.540 6.445 ( 5.429 -5.429 -1.931) 7.917 6.607 ( 6.955 -6.955 1.747) 9.990 8.398 ( -4.984 4.984 -1.874) 7.293======================= Grid point 46 (36/145) =======================q-point: (-0.19 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 11.209 -11.209 -8.155) 17.827 2.021 ( 12.574 -12.574 -1.103) 17.816 2.905 ( 18.214 -18.214 -4.080) 26.079 6.304 ( 5.163 -5.163 -1.444) 7.442 6.465 ( 6.827 -6.827 0.859) 9.693 8.492 ( -4.747 4.747 -0.948) 6.780======================= Grid point 47 (37/145) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.240 ( 12.664 -12.664 0.000) 17.910 1.701 ( 15.176 -15.176 0.000) 21.462 2.425 ( 22.134 -22.134 0.000) 31.302 6.190 ( 4.118 -4.118 0.000) 5.824 6.325 ( 6.037 -6.037 0.000) 8.537 8.589 ( -4.316 4.316 -0.000) 6.104======================= Grid point 52 (38/145) =======================q-point: ( 0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 0.000 -0.000 14.849) 14.849 1.237 ( 0.000 -0.000 14.849) 14.849 2.717 ( 0.000 -0.000 27.420) 27.420 6.305 ( 0.000 -0.000 6.065) 6.065 6.305 ( 0.000 -0.000 6.065) 6.065 8.400 ( -0.000 0.000 -11.004) 11.004======================= Grid point 53 (39/145) =======================q-point: ( 0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( -5.197 5.197 12.577) 14.567 1.509 ( -9.396 9.396 12.488) 18.236 3.004 ( -1.305 1.305 20.523) 20.606 6.380 ( -0.771 0.771 6.242) 6.337 6.386 ( -1.197 1.197 5.817) 6.058 8.289 ( -1.336 1.336 -11.587) 11.740======================= Grid point 54 (40/145) =======================q-point: ( 0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( -7.721 7.721 9.914) 14.748 1.893 ( -12.478 12.478 10.238) 20.402 3.235 ( -2.859 2.859 12.481) 13.120 6.487 ( -2.169 2.169 6.922) 7.572 6.488 ( -2.210 2.210 5.374) 6.216 8.198 ( -2.150 2.150 -11.653) 12.043======================= Grid point 55 (41/145) =======================q-point: ( 0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.014 ( -8.310 8.310 7.612) 14.002 2.268 ( -10.730 10.730 8.748) 17.516 3.419 ( -5.331 5.331 4.143) 8.603 6.600 ( -2.560 2.560 4.680) 5.917 6.629 ( -2.889 2.889 7.732) 8.745 8.121 ( -2.602 2.602 -11.393) 11.972======================= Grid point 56 (42/145) =======================q-point: ( 0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.269 ( -7.527 7.527 5.637) 12.045 2.549 ( -5.956 5.956 6.876) 10.874 3.576 ( -8.133 8.133 -3.099) 11.912 6.701 ( -2.025 2.025 3.784) 4.746 6.781 ( -2.255 2.255 8.443) 9.025 8.059 ( -3.071 3.071 -10.861) 11.697======================= Grid point 57 (43/145) =======================q-point: ( 0.50 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.472 ( -5.628 5.628 3.808) 8.824 2.680 ( -0.667 0.667 3.180) 3.317 3.713 ( -9.135 9.135 -7.473) 14.924 6.770 ( -0.730 0.730 2.799) 2.984 6.909 ( -0.350 0.350 8.774) 8.788 8.020 ( -3.900 3.900 -9.878) 11.313======================= Grid point 58 (44/145) =======================q-point: (-0.44 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.602 ( -2.834 2.834 2.104) 4.526 2.657 ( 3.192 -3.192 -1.609) 4.793 3.804 ( -6.845 6.845 -8.849) 13.116 6.793 ( 1.021 -1.021 1.787) 2.297 6.985 ( 2.277 -2.277 8.140) 8.754 8.018 ( -5.061 5.061 -8.136) 10.836======================= Grid point 60 (45/145) =======================q-point: (-0.38 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.514 ( 5.761 -5.761 -5.330) 9.736 2.644 ( 0.495 -0.495 0.707) 0.995 3.811 ( -2.191 2.191 -8.271) 8.832 6.763 ( 2.910 -2.910 0.764) 4.186 6.986 ( 4.758 -4.758 6.238) 9.175 8.065 ( -5.946 5.946 -5.725) 10.173======================= Grid point 61 (46/145) =======================q-point: (-0.31 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.292 ( 7.717 -7.717 -6.643) 12.777 2.596 ( 3.924 -3.924 -0.160) 5.552 3.716 ( 3.337 -3.337 -6.346) 7.908 6.681 ( 4.608 -4.608 -0.125) 6.517 6.915 ( 6.452 -6.452 3.756) 9.868 8.151 ( -6.095 6.095 -3.366) 9.253======================= Grid point 62 (47/145) =======================q-point: (-0.25 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( 9.423 -9.423 -4.989) 14.230 2.468 ( 7.142 -7.142 -0.396) 10.108 3.522 ( 8.828 -8.828 -3.470) 12.958 6.560 ( 5.719 -5.719 -0.511) 8.103 6.788 ( 7.271 -7.271 1.561) 10.400 8.258 ( -5.733 5.733 -1.484) 8.242======================= Grid point 63 (48/145) =======================q-point: (-0.19 0.19 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.770 ( 10.803 -10.803 0.000) 15.277 2.271 ( 10.040 -10.040 0.000) 14.198 3.246 ( 13.880 -13.880 0.000) 19.629 6.423 ( 5.906 -5.906 0.000) 8.353 6.631 ( 7.326 -7.326 0.000) 10.361 8.373 ( -5.250 5.250 -0.000) 7.425======================= Grid point 70 (49/145) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.537 ( 0.000 -0.000 11.825) 11.825 1.537 ( 0.000 -0.000 11.825) 11.825 3.189 ( 0.000 -0.000 14.246) 14.246 6.433 ( 0.000 -0.000 5.067) 5.067 6.433 ( 0.000 -0.000 5.067) 5.067 8.142 ( -0.000 0.000 -11.534) 11.534======================= Grid point 71 (50/145) =======================q-point: ( 0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.710 ( -4.134 4.134 9.900) 11.497 1.762 ( -8.369 8.369 9.893) 15.426 3.314 ( -0.439 0.439 7.010) 7.037 6.501 ( -1.374 1.374 4.319) 4.737 6.507 ( -1.843 1.843 4.856) 5.511 8.029 ( -1.188 1.188 -10.999) 11.126======================= Grid point 72 (51/145) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( -6.518 6.518 7.770) 12.056 2.100 ( -11.898 11.898 8.110) 18.679 3.371 ( -1.379 1.379 -0.252) 1.967 6.589 ( -2.420 2.420 3.588) 4.958 6.629 ( -3.757 3.757 5.551) 7.684 7.943 ( -1.852 1.852 -10.522) 10.843======================= Grid point 73 (52/145) =======================q-point: ( 0.44 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.166 ( -7.229 7.229 5.822) 11.764 2.443 ( -10.291 10.291 6.839) 16.080 3.384 ( -3.738 3.738 -6.693) 8.529 6.685 ( -2.682 2.682 2.867) 4.755 6.794 ( -4.464 4.464 6.819) 9.293 7.873 ( -2.334 2.334 -10.328) 10.843======================= Grid point 74 (53/145) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.379 ( -6.520 6.520 4.047) 10.069 2.676 ( -3.927 3.927 4.459) 7.122 3.414 ( -7.947 7.947 -10.213) 15.187 6.768 ( -2.010 2.010 2.182) 3.583 6.970 ( -3.300 3.300 8.378) 9.590 7.818 ( -3.254 3.254 -10.381) 11.356======================= Grid point 75 (54/145) =======================q-point: ( 0.56 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.543 ( -4.653 4.653 2.425) 7.013 2.710 ( 2.425 -2.425 -0.524) 3.469 3.515 ( -9.864 9.864 -8.705) 16.443 6.819 ( -0.547 0.547 1.526) 1.711 7.112 ( -0.043 0.043 9.125) 9.125 7.797 ( -5.239 5.239 -9.819) 12.301======================= Grid point 76 (55/145) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.590 ( 5.443 -5.443 -3.637) 8.513 2.638 ( -1.968 1.968 1.083) 2.986 3.628 ( -6.902 6.902 -5.892) 11.401 6.823 ( 1.393 -1.393 0.860) 2.150 7.160 ( 3.929 -3.929 6.859) 8.827 7.844 ( -7.338 7.338 -6.777) 12.394======================= Grid point 77 (56/145) =======================q-point: (-0.31 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( 7.204 -7.204 -3.201) 10.679 2.654 ( 1.121 -1.121 0.230) 1.602 3.678 ( -1.924 1.924 -3.114) 4.135 6.775 ( 3.403 -3.403 0.252) 4.819 7.097 ( 6.204 -6.204 2.935) 9.251 7.963 ( -7.548 7.548 -2.727) 11.018======================= Grid point 78 (57/145) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.207 ( 8.564 -8.564 0.000) 12.111 2.595 ( 4.236 -4.236 0.000) 5.991 3.642 ( 3.517 -3.517 0.000) 4.974 6.680 ( 4.994 -4.994 0.000) 7.063 6.961 ( 7.092 -7.092 0.000) 10.030 8.109 ( -6.658 6.658 -0.000) 9.416======================= Grid point 87 (58/145) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.769 ( 0.000 -0.000 8.772) 8.772 1.769 ( 0.000 -0.000 8.772) 8.772 3.356 ( 0.000 -0.000 0.843) 0.843 6.528 ( 0.000 -0.000 3.325) 3.325 6.528 ( 0.000 -0.000 3.325) 3.325 7.902 ( -0.000 0.000 -9.428) 9.428======================= Grid point 88 (59/145) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.901 ( -3.592 3.592 7.078) 8.712 1.953 ( -7.939 7.939 7.141) 13.306 3.331 ( 0.091 -0.091 -4.778) 4.780 6.578 ( -1.520 1.520 2.512) 3.306 6.596 ( -3.038 3.038 3.040) 5.263 7.811 ( -0.579 0.579 -8.104) 8.145======================= Grid point 89 (60/145) =======================q-point: ( 0.44 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.080 ( -5.867 5.867 5.301) 9.846 2.257 ( -11.829 11.829 5.871) 17.729 3.253 ( -0.331 0.331 -9.118) 9.130 6.650 ( -2.613 2.613 1.873) 4.144 6.734 ( -5.764 5.764 3.766) 8.980 7.739 ( -0.639 0.639 -7.458) 7.513======================= Grid point 90 (61/145) =======================q-point: ( 0.50 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.273 ( -6.598 6.598 3.626) 10.011 2.579 ( -10.006 10.006 5.411) 15.150 3.161 ( -2.781 2.781 -11.883) 12.517 6.732 ( -2.850 2.850 1.368) 4.257 6.932 ( -7.021 7.021 5.352) 11.280 7.669 ( -0.641 0.641 -7.646) 7.700======================= Grid point 91 (62/145) =======================q-point: ( 0.56 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.448 ( -5.919 5.919 2.099) 8.629 2.749 ( 0.072 -0.072 2.004) 2.007 3.179 ( -10.569 10.569 -9.030) 17.463 6.802 ( -2.100 2.100 0.930) 3.112 7.156 ( -5.667 5.667 7.963) 11.298 7.598 ( -1.714 1.714 -9.008) 9.328======================= Grid point 92 (63/145) =======================q-point: (-0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.579 ( -4.142 4.142 0.827) 5.916 2.677 ( 4.796 -4.796 -1.499) 6.947 3.374 ( -10.980 10.980 -3.263) 15.867 6.841 ( -0.521 0.521 0.472) 0.875 7.310 ( 1.881 -1.881 7.743) 8.187 7.588 ( -7.750 7.750 -7.961) 13.547======================= Grid point 93 (64/145) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.540 ( 6.233 -6.233 0.000) 8.814 2.650 ( -1.667 1.667 -0.000) 2.357 3.560 ( -6.918 6.918 -0.000) 9.784 6.833 ( 1.500 -1.500 0.000) 2.121 7.250 ( 5.591 -5.591 0.000) 7.907 7.755 ( -9.224 9.224 -0.000) 13.045======================= Grid point 104 (65/145) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 349Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.933 ( 0.000 -0.000 5.786) 5.786 1.933 ( 0.000 -0.000 5.786) 5.786 3.259 ( -0.000 0.000 -8.234) 8.234 6.583 ( 0.000 -0.000 1.676) 1.676 6.583 ( 0.000 -0.000 1.676) 1.676 7.728 ( -0.000 0.000 -5.884) 5.884======================= Grid point 105 (66/145) =======================q-point: ( 0.44 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( -3.335 3.335 4.239) 6.342 2.083 ( -7.929 7.929 4.386) 12.040 3.151 ( 0.500 -0.500 -9.766) 9.791 6.617 ( -1.624 1.624 1.097) 2.545 6.646 ( -4.069 4.069 1.467) 5.939 7.670 ( 0.197 -0.197 -4.498) 4.506======================= Grid point 106 (67/145) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.170 ( -5.556 5.556 2.681) 8.301 2.365 ( -12.501 12.501 3.620) 18.046 3.025 ( 0.877 -0.877 -9.414) 9.495 6.678 ( -2.755 2.755 0.702) 3.958 6.798 ( -7.654 7.654 1.893) 10.989 7.612 ( 0.883 -0.883 -3.745) 3.947======================= Grid point 107 (68/145) =======================q-point: ( 0.56 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.328 ( -6.308 6.308 1.229) 9.005 2.697 ( -11.515 11.515 5.107) 17.067 2.911 ( -0.666 0.666 -8.915) 8.964 6.750 ( -2.970 2.970 0.378) 4.217 7.024 ( -10.022 10.022 2.400) 14.375 7.542 ( 1.948 -1.948 -3.171) 4.200======================= Grid point 108 (69/145) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 621Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.472 ( -5.718 5.718 -0.000) 8.086 2.770 ( 4.029 -4.029 0.000) 5.697 3.069 ( -14.050 14.050 -0.000) 19.869 6.812 ( -2.152 2.152 -0.000) 3.043 7.286 ( -11.197 11.197 -0.000) 15.835 7.456 ( 3.529 -3.529 0.000) 4.991======================= Grid point 123 (70/145) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 344Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( 0.000 -0.000 2.872) 2.872 2.030 ( 0.000 -0.000 2.872) 2.872 3.054 ( -0.000 0.000 -8.357) 8.357 6.608 ( 0.000 -0.000 0.594) 0.594 6.608 ( 0.000 -0.000 0.594) 0.594 7.634 ( -0.000 0.000 -2.611) 2.611======================= Grid point 124 (71/145) =======================q-point: ( 0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.092 ( -3.236 3.236 1.411) 4.790 2.150 ( -8.182 8.182 1.532) 11.672 2.967 ( 0.907 -0.907 -4.996) 5.158 6.632 ( -1.679 1.679 0.275) 2.390 6.666 ( -4.655 4.655 0.404) 6.596 7.605 ( 0.708 -0.708 -1.384) 1.708======================= Grid point 125 (72/145) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 620Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.200 ( -5.464 5.464 -0.000) 7.727 2.410 ( -13.442 13.442 -0.000) 19.009 2.905 ( 1.981 -1.981 0.000) 2.802 6.685 ( -2.807 2.807 -0.000) 3.970 6.819 ( -8.480 8.480 -0.000) 11.993 7.570 ( 1.608 -1.608 0.000) 2.274======================= Grid point 143 (73/145) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.062 ( 0.000 -0.000 0.000) 0.000 2.062 ( 0.000 -0.000 0.000) 0.000 2.949 ( 0.000 -0.000 0.000) 0.000 6.614 ( 0.000 -0.000 0.000) 0.000 6.614 ( 0.000 -0.000 0.000) 0.000 7.606 ( 0.000 -0.000 0.000) 0.000======================= Grid point 304 (74/145) =======================q-point: ( 0.19 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.984 ( 0.000 9.215 15.678) 18.186 1.236 ( 0.000 24.414 12.509) 27.432 2.066 ( 0.000 8.994 34.771) 35.915 6.151 ( 0.000 -0.515 5.667) 5.690 6.213 ( 0.000 3.607 5.686) 6.733 8.633 ( -0.000 0.130 -7.492) 7.493======================= Grid point 305 (75/145) =======================q-point: ( 0.25 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( -10.422 9.634 12.931) 19.200 1.645 ( -2.888 20.878 11.196) 23.866 2.554 ( -3.775 11.272 27.533) 29.989 6.232 ( -1.677 1.133 6.434) 6.745 6.327 ( 0.627 5.164 6.412) 8.256 8.548 ( -0.827 -0.386 -8.107) 8.158======================= Grid point 306 (76/145) =======================q-point: ( 0.31 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( -12.669 9.136 10.141) 18.622 2.010 ( -3.687 15.342 10.449) 18.925 3.016 ( -7.105 12.504 19.587) 24.300 6.354 ( -2.809 2.469 6.860) 7.813 6.457 ( 0.811 6.093 6.718) 9.106 8.462 ( -1.462 -0.795 -8.210) 8.377======================= Grid point 307 (77/145) =======================q-point: ( 0.38 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.030 ( -11.450 8.366 7.827) 16.197 2.303 ( -3.270 9.896 9.238) 13.927 3.428 ( -9.653 12.030 11.940) 19.506 6.495 ( -2.895 2.750 6.680) 7.782 6.590 ( 1.284 6.071 6.453) 8.952 8.380 ( -1.969 -1.064 -7.998) 8.305======================= Grid point 308 (78/145) =======================q-point: ( 0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.309 ( -8.722 7.133 5.767) 12.657 2.510 ( -2.107 5.174 6.913) 8.889 3.762 ( -10.640 9.563 4.987) 15.150 6.621 ( -1.940 2.033 5.776) 6.423 6.702 ( 2.305 4.995 5.781) 7.981 8.305 ( -2.576 -1.113 -7.442) 7.953======================= Grid point 309 (79/145) =======================q-point: ( 0.50 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.510 ( -5.074 5.151 3.677) 8.111 2.618 ( -0.412 1.121 3.442) 3.644 3.983 ( -9.512 5.323 -1.167) 10.962 6.707 ( -0.228 0.933 4.153) 4.262 6.776 ( 3.526 2.900 5.065) 6.819 8.250 ( -3.566 -0.752 -6.402) 7.367======================= Grid point 310 (80/145) =======================q-point: (-0.44 0.12 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.609 ( 0.059 0.000 0.059) 0.083 2.627 ( 0.715 -0.000 0.715) 1.010 4.061 ( -6.203 0.000 -6.203) 8.772 6.738 ( 1.967 0.000 1.967) 2.782 6.801 ( 4.432 -0.000 4.432) 6.268 8.229 ( -4.967 0.000 -4.967) 7.025======================= Grid point 322 (81/145) =======================q-point: ( 0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( 0.000 7.038 14.002) 15.671 1.512 ( 0.000 20.355 11.882) 23.570 2.760 ( 0.000 4.285 25.972) 26.323 6.296 ( 0.000 -0.251 6.836) 6.841 6.350 ( 0.000 3.895 6.231) 7.348 8.426 ( -0.000 1.646 -10.658) 10.784======================= Grid point 323 (82/145) =======================q-point: ( 0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( -7.512 8.194 11.548) 16.029 1.882 ( -3.509 19.116 9.956) 21.837 3.079 ( -2.256 5.960 18.174) 19.259 6.391 ( -1.648 1.253 7.290) 7.578 6.472 ( 0.366 5.542 6.218) 8.337 8.330 ( -1.232 1.676 -10.961) 11.157======================= Grid point 324 (83/145) =======================q-point: ( 0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( -9.571 8.379 8.980) 15.571 2.225 ( -4.766 14.038 8.795) 17.238 3.354 ( -4.994 7.869 9.753) 13.490 6.518 ( -2.486 2.179 7.292) 8.007 6.604 ( 0.660 6.324 6.203) 8.883 8.244 ( -2.221 1.438 -10.827) 11.146======================= Grid point 325 (84/145) =======================q-point: ( 0.44 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.195 ( -8.720 7.878 6.729) 13.542 2.489 ( -3.772 7.640 7.290) 11.214 3.588 ( -7.875 8.926 1.887) 12.052 6.647 ( -1.948 2.136 6.344) 6.972 6.734 ( 1.207 5.652 6.495) 8.694 8.169 ( -3.135 1.190 -10.360) 10.889======================= Grid point 326 (85/145) =======================q-point: ( 0.50 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.427 ( -6.327 6.508 4.654) 10.200 2.638 ( -1.339 1.939 4.379) 4.973 3.769 ( -9.560 7.734 -4.205) 12.996 6.743 ( -0.192 1.562 4.560) 4.824 6.843 ( 2.051 3.269 7.018) 8.009 8.112 ( -4.289 1.211 -9.446) 10.444======================= Grid point 327 (86/145) =======================q-point: ( 0.56 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.581 ( -2.979 3.913 2.555) 5.542 2.661 ( 1.444 -2.017 0.248) 2.493 3.872 ( -8.837 4.049 -7.925) 12.542 6.786 ( 1.937 0.482 2.723) 3.377 6.911 ( 3.280 -0.052 6.916) 7.655 8.086 ( -5.789 1.637 -7.944) 9.964======================= Grid point 328 (87/145) =======================q-point: (-0.38 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.559 ( 3.758 -5.192 -4.061) 7.588 2.647 ( 1.002 0.916 0.702) 1.528 3.874 ( -5.538 -0.974 -9.301) 10.869 6.771 ( 3.929 -1.028 1.096) 4.207 6.920 ( 4.583 -3.329 5.809) 8.114 8.102 ( -7.273 2.161 -6.002) 9.674======================= Grid point 329 (88/145) =======================q-point: (-0.31 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.366 ( 6.191 -7.227 -7.269) 11.975 2.606 ( 4.257 -3.114 -0.621) 5.310 3.767 ( -0.271 -5.791 -8.608) 10.378 6.701 ( 5.595 -2.613 -0.271) 6.181 6.866 ( 5.630 -5.825 4.052) 9.058 8.159 ( -8.264 2.288 -4.108) 9.508======================= Grid point 330 (89/145) =======================q-point: (-0.25 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.105 ( 8.309 -8.708 -8.269) 14.603 2.470 ( 6.861 -7.775 -1.336) 10.455 3.562 ( 6.251 -9.326 -6.369) 12.908 6.586 ( 6.767 -3.751 -1.123) 7.818 6.759 ( 6.348 -7.178 2.306) 9.856 8.242 ( -8.684 1.938 -2.567) 9.261======================= Grid point 331 (90/145) =======================q-point: (-0.19 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( 10.415 -9.902 -6.245) 15.669 2.251 ( 8.616 -12.761 -1.201) 15.444 3.280 ( 13.483 -11.221 -3.315) 17.852 6.449 ( 7.270 -3.896 -1.079) 8.318 6.621 ( 6.702 -7.351 0.972) 9.995 8.338 ( -8.758 1.387 -1.249) 8.955======================= Grid point 332 (91/145) =======================q-point: (-0.12 0.19 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.526 ( 12.321 -10.518 0.000) 16.200 1.968 ( 9.877 -17.554 0.000) 20.142 2.937 ( 20.868 -11.714 0.000) 23.931 6.322 ( 7.084 -2.848 0.000) 7.635 6.471 ( 6.686 -6.550 0.000) 9.360 8.441 ( -8.617 0.852 -0.000) 8.659======================= Grid point 339 (92/145) =======================q-point: ( 0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 0.000 5.930 11.385) 12.837 1.762 ( 0.000 17.285 10.259) 20.100 3.207 ( 0.000 1.946 13.392) 13.533 6.445 ( 0.000 1.148 6.129) 6.236 6.482 ( 0.000 4.240 5.252) 6.750 8.170 ( -0.000 2.156 -11.658) 11.856======================= Grid point 340 (93/145) =======================q-point: ( 0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.836 ( -5.761 7.310 9.285) 13.147 2.091 ( -3.996 17.211 8.463) 19.591 3.349 ( -1.304 3.140 5.613) 6.562 6.545 ( -1.457 2.665 6.161) 6.869 6.599 ( -0.480 5.905 5.044) 7.781 8.073 ( -1.299 2.318 -11.404) 11.710======================= Grid point 341 (94/145) =======================q-point: ( 0.44 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.092 ( -7.586 7.735 7.117) 12.963 2.405 ( -5.478 12.447 7.169) 15.373 3.442 ( -3.593 5.261 -1.894) 6.646 6.663 ( -1.207 3.630 5.117) 6.389 6.740 ( -1.359 5.996 6.113) 8.670 7.993 ( -2.438 2.168 -11.104) 11.573======================= Grid point 342 (95/145) =======================q-point: ( 0.50 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.329 ( -6.908 7.225 5.121) 11.231 2.629 ( -3.465 5.066 5.150) 8.012 3.518 ( -7.068 7.525 -7.524) 12.775 6.761 ( -0.015 3.548 3.681) 5.113 6.892 ( -1.166 4.239 7.577) 8.761 7.928 ( -3.790 2.180 -10.756) 11.611======================= Grid point 343 (96/145) =======================q-point: ( 0.56 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.516 ( -4.733 5.601 3.241) 8.017 2.701 ( 0.542 -1.359 1.074) 1.815 3.603 ( -9.776 7.317 -9.330) 15.368 6.821 ( 1.494 2.303 2.484) 3.703 7.018 ( 0.587 0.967 8.289) 8.366 7.892 ( -5.732 2.810 -9.927) 11.803======================= Grid point 344 (97/145) =======================q-point: (-0.38 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.613 ( 1.491 -2.766 -1.383) 3.433 2.639 ( 0.566 0.727 -0.278) 0.962 3.677 ( -9.085 3.646 -8.227) 12.788 6.832 ( 3.194 0.352 1.430) 3.517 7.075 ( 3.032 -3.076 7.242) 8.432 7.905 ( -7.876 3.821 -7.791) 11.719======================= Grid point 345 (98/145) =======================q-point: (-0.31 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.447 ( 5.954 -7.180 -5.093) 10.628 2.657 ( 1.536 -0.450 0.243) 1.619 3.693 ( -5.303 -1.253 -5.988) 8.096 6.789 ( 4.882 -1.796 0.494) 5.225 7.043 ( 4.857 -6.238 4.578) 9.136 7.977 ( -9.085 4.044 -4.652) 10.979======================= Grid point 346 (99/145) =======================q-point: (-0.25 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.225 ( 7.814 -8.647 -3.998) 12.321 2.594 ( 4.371 -4.556 -0.289) 6.320 3.630 ( 0.290 -5.650 -3.156) 6.478 6.697 ( 6.288 -3.571 -0.113) 7.232 6.938 ( 5.850 -7.790 1.889) 9.923 8.086 ( -9.261 3.264 -1.927) 10.006======================= Grid point 347 (100/145) =======================q-point: (-0.19 0.25 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.000 ( 9.407 -9.679 0.000) 13.497 2.454 ( 6.700 -8.820 0.000) 11.076 3.490 ( 6.778 -8.973 0.000) 11.245 6.573 ( 7.129 -4.381 0.000) 8.368 6.788 ( 6.412 -8.028 0.000) 10.274 8.210 ( -9.047 2.218 -0.000) 9.314======================= Grid point 356 (101/145) =======================q-point: ( 0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.832 ( 0.000 5.318 8.529) 10.051 1.969 ( 0.000 15.565 8.055) 17.526 3.359 ( 0.000 0.567 0.335) 0.658 6.565 ( 0.000 3.057 4.469) 5.414 6.581 ( 0.000 4.596 3.503) 5.779 7.921 ( -0.000 1.621 -10.030) 10.161======================= Grid point 357 (102/145) =======================q-point: ( 0.44 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.017 ( -4.809 6.757 6.720) 10.675 2.260 ( -4.385 16.044 6.604) 17.895 3.341 ( -0.656 1.426 -5.709) 5.921 6.656 ( 0.209 4.930 3.482) 6.039 6.703 ( -3.186 6.164 4.280) 8.152 7.835 ( -0.905 1.442 -9.385) 9.538======================= Grid point 358 (103/145) =======================q-point: ( 0.50 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.228 ( -6.462 7.236 4.896) 10.867 2.548 ( -5.817 11.041 5.606) 13.681 3.293 ( -2.775 3.896 -10.339) 11.392 6.746 ( 0.288 5.379 2.482) 5.931 6.878 ( -4.548 6.434 5.886) 9.835 7.760 ( -1.774 1.163 -9.323) 9.561======================= Grid point 359 (104/145) =======================q-point: ( 0.56 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.423 ( -5.840 6.644 3.181) 9.400 2.719 ( -1.672 1.504 2.818) 3.606 3.295 ( -8.049 8.372 -10.815) 15.869 6.820 ( 0.906 4.502 1.737) 4.910 7.068 ( -3.754 4.380 7.889) 9.773 7.695 ( -3.413 1.682 -9.864) 10.572======================= Grid point 360 (105/145) =======================q-point: (-0.38 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.571 ( -3.830 4.860 1.659) 6.406 2.688 ( 3.102 -4.523 -1.802) 5.773 3.411 ( -11.249 8.122 -6.566) 15.350 6.860 ( 2.100 2.628 1.074) 3.531 7.209 ( 0.100 -1.048 8.464) 8.529 7.673 ( -7.113 4.441 -9.282) 12.509======================= Grid point 362 (106/145) =======================q-point: (-0.31 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.546 ( 5.234 -6.710 -2.426) 8.849 2.653 ( -1.129 2.258 0.448) 2.564 3.544 ( -9.431 3.628 -3.064) 10.559 6.853 ( 3.637 0.226 0.444) 3.671 7.212 ( 3.902 -6.164 3.979) 8.310 7.760 ( -10.025 6.414 -4.152) 12.605======================= Grid point 363 (107/145) =======================q-point: (-0.25 0.31 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.380 ( 6.709 -7.923 0.000) 10.382 2.659 ( 1.672 -1.058 0.000) 1.979 3.624 ( -5.178 -1.256 -0.000) 5.329 6.794 ( 5.163 -2.076 0.000) 5.564 7.100 ( 5.141 -7.680 0.000) 9.242 7.919 ( -9.928 5.069 -0.000) 11.147======================= Grid point 374 (108/145) =======================q-point: ( 0.44 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 0.000 4.974 5.654) 7.530 2.123 ( 0.000 14.900 5.637) 15.930 3.253 ( -0.000 -0.345 -8.622) 8.629 6.640 ( 0.000 4.909 1.818) 5.235 6.644 ( 0.000 5.039 2.635) 5.687 7.732 ( -0.000 0.287 -6.658) 6.664======================= Grid point 375 (109/145) =======================q-point: ( 0.50 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.138 ( -4.355 6.429 4.054) 8.760 2.388 ( -4.826 15.896 4.735) 17.274 3.139 ( -0.079 -0.032 -10.801) 10.801 6.709 ( 1.003 6.102 1.447) 6.351 6.786 ( -5.239 7.781 2.947) 9.832 7.661 ( -0.102 -0.519 -5.932) 5.956======================= Grid point 376 (110/145) =======================q-point: ( 0.56 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.311 ( -5.905 6.918 2.488) 9.430 2.665 ( -6.022 10.138 5.075) 12.837 3.032 ( -2.304 3.154 -11.584) 12.225 6.783 ( 0.698 6.091 0.958) 6.205 6.995 ( -7.517 8.927 4.211) 12.407 7.585 ( 0.015 -1.467 -5.948) 6.127======================= Grid point 377 (111/145) =======================q-point: ( 0.62 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.471 ( -5.346 6.307 1.076) 8.338 2.757 ( 2.123 -3.642 0.647) 4.265 3.102 ( -11.439 12.071 -4.987) 17.362 6.844 ( 1.139 4.868 0.498) 5.024 7.239 ( -7.763 7.514 6.704) 12.715 7.494 ( -0.471 -1.564 -7.368) 7.547======================= Grid point 378 (112/145) =======================q-point: (-0.31 0.38 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.590 ( -3.557 4.653 -0.000) 5.857 2.658 ( 4.250 -5.894 0.000) 7.266 3.336 ( -12.012 8.579 -0.000) 14.761 6.872 ( 2.232 2.715 -0.000) 3.515 7.350 ( 3.350 -5.895 0.000) 6.781 7.522 ( -11.009 9.160 -0.000) 14.321======================= Grid point 391 (113/145) =======================q-point: ( 0.50 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.086 ( 0.000 4.796 2.814) 5.560 2.222 ( 0.000 15.131 3.096) 15.444 3.038 ( -0.000 -1.286 -8.779) 8.873 6.667 ( 0.000 5.127 0.674) 5.171 6.686 ( 0.000 6.561 1.127) 6.657 7.622 ( -0.000 -1.065 -3.117) 3.294======================= Grid point 392 (114/145) =======================q-point: ( 0.56 0.44 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.199 ( -4.184 6.275 1.354) 7.662 2.471 ( -5.598 17.348 2.341) 18.378 2.929 ( 0.752 -2.236 -6.016) 6.462 6.728 ( 1.119 6.473 0.377) 6.580 6.831 ( -6.337 9.479 1.037) 11.449 7.572 ( 0.647 -2.285 -2.016) 3.115======================= Grid point 393 (115/145) =======================q-point: (-0.38 -0.56 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.339 ( -5.738 6.809 -0.000) 8.904 2.775 ( -10.285 16.622 -0.000) 19.546 2.839 ( 2.041 -3.901 0.000) 4.403 6.793 ( 0.773 6.290 -0.000) 6.338 7.047 ( -9.432 11.045 -0.000) 14.525 7.512 ( 1.570 -3.620 0.000) 3.946======================= Grid point 410 (116/145) =======================q-point: (-0.44 -0.50 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.118 ( 0.000 4.741 0.000) 4.741 2.258 ( 0.000 15.597 0.000) 15.597 2.927 ( -0.000 -1.962 0.000) 1.962 6.674 ( 0.000 5.205 0.000) 5.205 6.698 ( 0.000 7.132 0.000) 7.132 7.588 ( -0.000 -1.619 0.000) 1.619======================= Grid point 608 (117/145) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 0.000 9.175 10.415) 13.880 2.171 ( 0.000 16.487 8.275) 18.447 3.300 ( 0.000 6.686 10.650) 12.575 6.490 ( 0.000 2.905 7.515) 8.057 6.613 ( 0.000 7.145 5.747) 9.169 8.216 ( -0.000 1.359 -11.040) 11.124======================= Grid point 609 (118/145) =======================q-point: ( 0.44 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( -4.922 8.985 8.539) 13.337 2.424 ( -1.609 11.217 6.829) 13.231 3.469 ( -2.555 7.302 2.983) 8.291 6.616 ( -0.735 3.479 7.333) 8.150 6.758 ( 0.696 7.865 5.397) 9.565 8.112 ( -1.513 0.679 -10.886) 11.012======================= Grid point 610 (119/145) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.273 ( -6.500 8.095 6.530) 12.265 2.601 ( -1.543 5.037 4.877) 7.178 3.591 ( -5.564 6.851 -3.674) 9.560 6.737 ( -0.246 2.844 6.407) 7.014 6.890 ( 1.809 7.048 5.376) 9.047 8.021 ( -3.300 -0.056 -10.563) 11.067======================= Grid point 611 (120/145) =======================q-point: ( 0.56 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.486 ( -5.209 6.587 4.419) 9.489 2.675 ( -0.063 -0.383 1.824) 1.865 3.666 ( -8.307 4.336 -8.069) 12.367 6.821 ( 1.148 1.542 4.808) 5.178 6.988 ( 3.364 4.284 5.464) 7.715 7.953 ( -5.585 -0.361 -9.770) 11.259======================= Grid point 612 (121/145) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1034Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.612 ( 0.040 0.000 0.040) 0.057 2.651 ( 0.124 -0.000 0.124) 0.176 3.692 ( -9.507 0.000 -9.507) 13.444 6.851 ( 2.945 0.000 2.945) 4.165 7.025 ( 4.856 -0.000 4.856) 6.867 7.926 ( -8.044 0.000 -8.044) 11.376======================= Grid point 626 (122/145) =======================q-point: ( 0.44 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.991 ( 0.000 8.343 7.955) 11.528 2.341 ( 0.000 14.949 6.807) 16.426 3.404 ( 0.000 3.922 -1.296) 4.131 6.649 ( 0.000 4.068 6.531) 7.695 6.724 ( 0.000 7.737 3.970) 8.696 7.964 ( -0.000 1.782 -10.941) 11.086======================= Grid point 627 (123/145) =======================q-point: ( 0.50 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.191 ( -4.093 8.352 6.238) 11.199 2.560 ( -1.903 9.139 5.287) 10.729 3.416 ( -2.055 5.270 -7.202) 9.158 6.768 ( 0.467 4.394 5.916) 7.384 6.864 ( -1.002 7.985 4.221) 9.088 7.866 ( -1.523 0.901 -10.657) 10.803======================= Grid point 628 (124/145) =======================q-point: ( 0.56 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.397 ( -5.267 7.538 4.437) 10.210 2.688 ( -1.189 1.714 2.816) 3.504 3.421 ( -5.569 6.163 -10.354) 13.274 6.861 ( 1.892 3.956 4.248) 6.106 7.012 ( -0.973 5.598 5.751) 8.084 7.781 ( -3.680 0.360 -10.525) 11.155======================= Grid point 629 (125/145) =======================q-point: ( 0.62 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.565 ( -3.692 5.679 2.561) 7.242 2.683 ( 1.363 -3.654 -1.108) 4.055 3.454 ( -9.316 4.199 -9.360) 13.857 6.907 ( 3.389 2.504 2.695) 5.002 7.121 ( 1.048 0.721 6.423) 6.547 7.732 ( -6.946 1.164 -9.600) 11.906======================= Grid point 630 (126/145) =======================q-point: (-0.31 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.557 ( 3.801 -6.482 -3.545) 8.309 2.666 ( -0.731 2.885 0.606) 3.038 3.503 ( -10.445 -0.116 -6.248) 12.172 6.900 ( 4.904 0.405 1.375) 5.109 7.134 ( 3.276 -4.934 4.377) 7.364 7.759 ( -9.860 2.558 -6.252) 11.952======================= Grid point 631 (127/145) =======================q-point: (-0.25 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.378 ( 5.723 -8.060 -3.238) 10.401 2.669 ( 2.280 -1.337 -0.254) 2.655 3.536 ( -8.210 -3.902 -2.953) 9.557 6.838 ( 6.237 -1.760 0.353) 6.490 7.049 ( 4.035 -8.046 1.613) 9.145 7.857 ( -10.762 2.119 -2.469) 11.243======================= Grid point 632 (128/145) =======================q-point: (-0.19 0.31 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.188 ( 7.302 -8.897 0.000) 11.510 2.582 ( 4.783 -6.472 0.000) 8.048 3.528 ( -3.358 -6.167 0.000) 7.022 6.734 ( 7.075 -3.297 0.000) 7.805 6.913 ( 4.569 -8.687 0.000) 9.815 7.981 ( -10.853 0.643 -0.000) 10.872======================= Grid point 643 (129/145) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.140 ( 0.000 7.838 5.329) 9.478 2.477 ( 0.000 13.797 5.339) 14.794 3.267 ( -0.000 2.243 -9.936) 10.186 6.779 ( 0.000 6.139 4.973) 7.901 6.792 ( 0.000 8.243 2.186) 8.528 7.740 ( -0.000 0.371 -8.620) 8.628======================= Grid point 644 (130/145) =======================q-point: ( 0.56 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.304 ( -3.627 7.943 3.778) 9.514 2.665 ( -1.899 6.701 4.227) 8.147 3.186 ( -1.961 4.847 -11.979) 13.071 6.867 ( 3.286 7.106 2.690) 8.278 6.963 ( -4.948 7.416 4.687) 10.072 7.647 ( -0.964 -0.814 -8.503) 8.597======================= Grid point 645 (131/145) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2052Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.472 ( -4.533 7.117 2.229) 8.727 2.727 ( 0.493 -2.642 0.679) 2.772 3.189 ( -7.138 7.862 -8.715) 13.738 6.925 ( 3.829 5.850 1.681) 7.191 7.155 ( -4.611 4.521 6.886) 9.440 7.556 ( -2.982 -0.748 -9.260) 9.757======================= Grid point 646 (132/145) =======================q-point: (-0.31 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.603 ( -2.872 4.927 0.920) 5.777 2.641 ( 2.887 -5.893 -1.761) 6.795 3.301 ( -10.765 4.711 -3.563) 12.279 6.945 ( 4.699 3.506 0.789) 5.915 7.268 ( 0.834 -4.393 5.843) 7.358 7.537 ( -9.088 4.483 -6.930) 12.276======================= Grid point 647 (133/145) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1098Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.507 ( 4.560 -7.480 0.000) 8.760 2.673 ( -0.468 2.368 -0.000) 2.413 3.432 ( -10.847 -0.007 -0.000) 10.847 6.915 ( 5.624 0.688 0.000) 5.666 7.191 ( 3.053 -8.121 0.000) 8.676 7.680 ( -10.972 4.671 -0.000) 11.925======================= Grid point 660 (134/145) =======================q-point: ( 0.56 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.230 ( 0.000 7.565 2.666) 8.021 2.586 ( -0.000 13.979 4.425) 14.663 3.015 ( -0.000 0.369 -10.878) 10.884 6.826 ( 0.000 8.588 0.878) 8.632 6.870 ( -0.000 8.751 2.917) 9.225 7.586 ( -0.000 -2.157 -4.869) 5.325======================= Grid point 661 (135/145) =======================q-point: ( 0.62 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.361 ( -3.419 7.738 1.263) 8.553 2.763 ( -1.042 2.395 4.798) 5.462 2.936 ( -2.796 7.584 -9.071) 12.149 6.901 ( 3.847 8.340 0.648) 9.208 7.055 ( -7.194 9.418 2.728) 12.161 7.500 ( 0.358 -4.004 -3.888) 5.593======================= Grid point 662 (136/145) =======================q-point: (-0.31 0.44 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.497 ( -4.291 6.962 -0.000) 8.178 2.730 ( 2.148 -5.696 0.000) 6.087 3.085 ( -8.785 9.937 -0.000) 13.264 6.943 ( 4.298 6.445 -0.000) 7.747 7.281 ( -9.956 9.079 -0.000) 13.474 7.404 ( 1.488 -6.067 0.000) 6.247======================= Grid point 679 (137/145) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 589Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.260 ( 0.000 7.479 0.000) 7.479 2.657 ( 0.000 17.613 0.000) 17.613 2.862 ( -0.000 -3.860 0.000) 3.860 6.835 ( 0.000 8.710 0.000) 8.710 6.904 ( 0.000 10.211 0.000) 10.211 7.530 ( -0.000 -3.648 0.000) 3.648======================= Grid point 913 (138/145) =======================q-point: ( 0.56 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.326 ( 0.000 8.385 4.935) 9.730 2.671 ( -0.000 3.436 3.164) 4.671 3.360 ( -0.000 5.162 -10.620) 11.808 6.889 ( 0.000 3.132 6.648) 7.349 6.993 ( -0.000 9.221 2.642) 9.593 7.738 ( -0.000 -0.908 -10.420) 10.460======================= Grid point 914 (139/145) =======================q-point: ( 0.62 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( -2.663 7.634 3.454) 8.792 2.697 ( 0.125 -2.367 0.213) 2.380 3.306 ( -3.313 3.776 -10.703) 11.823 6.974 ( 2.087 1.552 5.660) 6.229 7.125 ( -0.358 7.271 3.106) 7.915 7.616 ( -2.852 -2.234 -10.313) 10.931======================= Grid point 915 (140/145) =======================q-point: (-0.31 0.38 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1032Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.611 ( -0.039 0.000 -0.039) 0.055 2.633 ( -0.754 -0.000 -0.754) 1.067 3.286 ( -7.511 0.000 -7.511) 10.623 7.003 ( 3.939 0.000 3.939) 5.570 7.197 ( 2.583 -0.000 2.583) 3.653 7.551 ( -8.101 0.000 -8.101) 11.457======================= Grid point 931 (141/145) =======================q-point: ( 0.62 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1096Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.410 ( 0.000 8.096 2.480) 8.467 2.728 ( -0.000 -0.904 1.950) 2.149 3.110 ( -0.000 6.736 -9.998) 12.055 7.031 ( 0.000 4.584 5.737) 7.343 7.035 ( -0.000 9.571 1.126) 9.638 7.527 ( -0.000 -3.089 -7.967) 8.545======================= Grid point 932 (142/145) =======================q-point: ( 0.69 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 2048Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.534 ( -2.331 7.398 1.152) 7.842 2.685 ( 0.938 -5.855 -0.789) 5.982 3.122 ( -4.219 5.027 -4.517) 7.967 7.068 ( 6.263 5.296 2.113) 8.470 7.216 ( -5.710 4.190 5.340) 8.870 7.403 ( -2.121 -3.774 -8.190) 9.264======================= Grid point 933 (143/145) =======================q-point: (-0.25 0.44 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 1088Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.584 ( 2.299 -7.222 0.000) 7.579 2.641 ( -2.041 5.626 -0.000) 5.985 3.199 ( -8.315 0.166 -0.000) 8.317 7.053 ( 6.721 2.519 0.000) 7.178 7.240 ( 1.342 -8.393 0.000) 8.500 7.440 ( -10.097 5.064 -0.000) 11.296======================= Grid point 948 (144/145) =======================q-point: (-0.31 -0.50 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 580Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.438 ( 0.000 8.002 0.000) 8.002 2.754 ( -0.000 -5.631 0.000) 5.631 2.983 ( 0.000 10.426 -0.000) 10.426 7.047 ( 0.000 9.694 0.000) 9.694 7.112 ( 0.000 7.280 0.000) 7.280 7.420 ( -0.000 -6.122 0.000) 6.122======================= Grid point 1216 (145/145) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 8.55e-05 Number of triplets: 299Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.610 ( -0.000 -7.138 0.000) 7.138 2.610 ( 0.000 7.138 0.000) 7.138 3.102 ( 0.000 -0.000 -0.000) 0.000 7.198 ( -0.000 -0.000 0.000) 0.000 7.255 ( -0.000 -8.485 -0.000) 8.485 7.255 ( 0.000 8.485 0.000) 8.485=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24576 10.0 1590.034 1590.034 1590.034 -0.000 0.000 0.000 3/24576 20.0 508.758 508.758 508.758 -0.000 0.000 0.000 3/24576 30.0 255.992 255.992 255.992 -0.000 0.000 0.000 3/24576 40.0 179.957 179.957 179.957 -0.000 0.000 0.000 3/24576 50.0 141.576 141.576 141.576 -0.000 0.000 0.000 3/24576 60.0 116.327 116.327 116.327 -0.000 0.000 0.000 3/24576 70.0 98.259 98.259 98.259 -0.000 0.000 0.000 3/24576 80.0 84.905 84.905 84.905 -0.000 0.000 0.000 3/24576 90.0 74.782 74.782 74.782 -0.000 0.000 0.000 3/24576 100.0 66.918 66.918 66.918 -0.000 0.000 0.000 3/24576 110.0 60.660 60.660 60.660 -0.000 0.000 0.000 3/24576 120.0 55.570 55.570 55.570 -0.000 0.000 0.000 3/24576 130.0 51.349 51.349 51.349 -0.000 0.000 0.000 3/24576 140.0 47.789 47.789 47.789 -0.000 0.000 0.000 3/24576 150.0 44.742 44.742 44.742 -0.000 0.000 0.000 3/24576 160.0 42.101 42.101 42.101 -0.000 0.000 0.000 3/24576 170.0 39.787 39.787 39.787 -0.000 0.000 0.000 3/24576 180.0 37.740 37.740 37.740 -0.000 0.000 0.000 3/24576 190.0 35.914 35.914 35.914 -0.000 0.000 0.000 3/24576 200.0 34.274 34.274 34.274 -0.000 0.000 0.000 3/24576 210.0 32.791 32.791 32.791 -0.000 0.000 0.000 3/24576 220.0 31.442 31.442 31.442 -0.000 0.000 0.000 3/24576 230.0 30.209 30.209 30.209 -0.000 0.000 0.000 3/24576 240.0 29.077 29.077 29.077 -0.000 0.000 0.000 3/24576 250.0 28.034 28.034 28.034 -0.000 0.000 0.000 3/24576 260.0 27.068 27.068 27.068 -0.000 0.000 0.000 3/24576 270.0 26.172 26.172 26.172 -0.000 0.000 0.000 3/24576 280.0 25.337 25.337 25.337 -0.000 0.000 0.000 3/24576 290.0 24.557 24.557 24.557 -0.000 0.000 0.000 3/24576 300.0 23.827 23.827 23.827 -0.000 0.000 0.000 3/24576 310.0 23.141 23.141 23.141 -0.000 0.000 0.000 3/24576 320.0 22.497 22.497 22.497 -0.000 0.000 0.000 3/24576 330.0 21.889 21.889 21.889 -0.000 0.000 0.000 3/24576 340.0 21.315 21.315 21.315 -0.000 0.000 0.000 3/24576 350.0 20.772 20.772 20.772 -0.000 0.000 0.000 3/24576 360.0 20.257 20.257 20.257 -0.000 0.000 0.000 3/24576 370.0 19.769 19.769 19.769 -0.000 0.000 0.000 3/24576 380.0 19.304 19.304 19.304 -0.000 0.000 0.000 3/24576 390.0 18.862 18.862 18.862 -0.000 0.000 0.000 3/24576 400.0 18.441 18.441 18.441 -0.000 0.000 0.000 3/24576 410.0 18.039 18.039 18.039 -0.000 0.000 0.000 3/24576 420.0 17.655 17.655 17.655 -0.000 0.000 0.000 3/24576 430.0 17.287 17.287 17.287 -0.000 0.000 0.000 3/24576 440.0 16.935 16.935 16.935 -0.000 0.000 0.000 3/24576 450.0 16.598 16.598 16.598 -0.000 0.000 0.000 3/24576 460.0 16.274 16.274 16.274 -0.000 0.000 0.000 3/24576 470.0 15.964 15.964 15.964 -0.000 0.000 0.000 3/24576 480.0 15.665 15.665 15.665 -0.000 0.000 0.000 3/24576 490.0 15.378 15.378 15.378 -0.000 0.000 0.000 3/24576 500.0 15.101 15.101 15.101 -0.000 0.000 0.000 3/24576 510.0 14.834 14.834 14.834 -0.000 0.000 0.000 3/24576 520.0 14.577 14.577 14.577 -0.000 0.000 0.000 3/24576 530.0 14.329 14.329 14.329 -0.000 0.000 0.000 3/24576 540.0 14.090 14.090 14.090 -0.000 0.000 0.000 3/24576 550.0 13.859 13.859 13.859 -0.000 0.000 0.000 3/24576 560.0 13.635 13.635 13.635 -0.000 0.000 0.000 3/24576 570.0 13.419 13.419 13.419 -0.000 0.000 0.000 3/24576 580.0 13.209 13.209 13.209 -0.000 0.000 0.000 3/24576 590.0 13.007 13.007 13.007 -0.000 0.000 0.000 3/24576 600.0 12.810 12.810 12.810 -0.000 0.000 0.000 3/24576 610.0 12.620 12.620 12.620 -0.000 0.000 0.000 3/24576 620.0 12.435 12.435 12.435 -0.000 0.000 0.000 3/24576 630.0 12.256 12.256 12.256 -0.000 0.000 0.000 3/24576 640.0 12.082 12.082 12.082 -0.000 0.000 0.000 3/24576 650.0 11.913 11.913 11.913 -0.000 0.000 0.000 3/24576 660.0 11.748 11.748 11.748 -0.000 0.000 0.000 3/24576 670.0 11.589 11.589 11.589 -0.000 0.000 0.000 3/24576 680.0 11.433 11.433 11.433 -0.000 0.000 0.000 3/24576 690.0 11.282 11.282 11.282 -0.000 0.000 0.000 3/24576 700.0 11.135 11.135 11.135 -0.000 0.000 0.000 3/24576 710.0 10.992 10.992 10.992 -0.000 0.000 0.000 3/24576 720.0 10.853 10.853 10.853 -0.000 0.000 0.000 3/24576 730.0 10.717 10.717 10.717 -0.000 0.000 0.000 3/24576 740.0 10.584 10.584 10.584 -0.000 0.000 0.000 3/24576 750.0 10.455 10.455 10.455 -0.000 0.000 0.000 3/24576 760.0 10.329 10.329 10.329 -0.000 0.000 0.000 3/24576 770.0 10.206 10.206 10.206 -0.000 0.000 0.000 3/24576 780.0 10.086 10.086 10.086 -0.000 0.000 0.000 3/24576 790.0 9.969 9.969 9.969 -0.000 0.000 0.000 3/24576 800.0 9.854 9.854 9.854 -0.000 0.000 0.000 3/24576 810.0 9.743 9.743 9.743 -0.000 0.000 0.000 3/24576 820.0 9.633 9.633 9.633 -0.000 0.000 0.000 3/24576 830.0 9.527 9.527 9.527 -0.000 0.000 0.000 3/24576 840.0 9.422 9.422 9.422 -0.000 0.000 0.000 3/24576 850.0 9.320 9.320 9.320 -0.000 0.000 0.000 3/24576 860.0 9.220 9.220 9.220 -0.000 0.000 0.000 3/24576 870.0 9.123 9.123 9.123 -0.000 0.000 0.000 3/24576 880.0 9.027 9.027 9.027 -0.000 0.000 0.000 3/24576 890.0 8.934 8.934 8.934 -0.000 0.000 0.000 3/24576 900.0 8.842 8.842 8.842 -0.000 0.000 0.000 3/24576 910.0 8.752 8.752 8.752 -0.000 0.000 0.000 3/24576 920.0 8.664 8.664 8.664 -0.000 0.000 0.000 3/24576 930.0 8.578 8.578 8.578 -0.000 0.000 0.000 3/24576 940.0 8.494 8.494 8.494 -0.000 0.000 0.000 3/24576 950.0 8.411 8.411 8.411 -0.000 0.000 0.000 3/24576 960.0 8.330 8.330 8.330 -0.000 0.000 0.000 3/24576 970.0 8.250 8.250 8.250 -0.000 0.000 0.000 3/24576 980.0 8.172 8.172 8.172 -0.000 0.000 0.000 3/24576 990.0 8.096 8.096 8.096 -0.000 0.000 0.000 3/24576 1000.0 8.021 8.021 8.021 -0.000 0.000 0.000 3/24576Thermal conductivity related properties were written into "kappa-m161616.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 18:58:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|