# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/9e113d43-8ef6-488e-9b41-3d553d65ef7a/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 Zn(GaO2)2 / Fd-3m (227) / materials id 5794](https://mdr.nims.go.jp/datasets/4e1e4fa4-a40a-4b97-b222-c426b072ee94) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 21:02:19]-------------------------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: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.175817520000000 4.175817520000000 b 4.175817520000000 0.000000000000000 4.175817520000000 c 4.175817520000000 4.175817520000000 0.000000000000000Atomic positions (fractional): *1 O 0.36360202051417 0.36360202051417 0.90919393845749 15.999 2 O 0.34080606154251 0.88639797948583 0.88639797948583 15.999 3 O 0.88639797948583 0.34080606154251 0.88639797948583 15.999 4 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 5 O 0.36360202051417 0.90919393845749 0.36360202051417 15.999 6 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 7 O 0.88639797948583 0.88639797948583 0.34080606154251 15.999 8 O 0.90919393845749 0.36360202051417 0.36360202051417 15.999 *9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 *11 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 13 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 14 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.351635040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.351635040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.351635040000000Atomic positions (fractional): *1 O 0.63639797948583 0.13639797948583 0.86360202051417 15.999 > 1 2 O 0.38639797948583 0.11360202051417 0.61360202051417 15.999 > 2 3 O 0.11360202051417 0.38639797948583 0.61360202051417 15.999 > 3 4 O 0.38639797948583 0.38639797948583 0.88639797948583 15.999 > 4 5 O 0.13639797948583 0.86360202051417 0.63639797948583 15.999 > 5 6 O 0.36360202051417 0.86360202051417 0.86360202051417 15.999 > 6 7 O 0.11360202051417 0.11360202051417 0.88639797948583 15.999 > 7 8 O 0.86360202051417 0.13639797948583 0.63639797948583 15.999 > 8 9 O 0.63639797948583 0.63639797948583 0.36360202051417 15.999 > 1 10 O 0.38639797948583 0.61360202051417 0.11360202051417 15.999 > 2 11 O 0.11360202051417 0.88639797948583 0.11360202051417 15.999 > 3 12 O 0.38639797948583 0.88639797948583 0.38639797948583 15.999 > 4 13 O 0.13639797948583 0.36360202051417 0.13639797948583 15.999 > 5 14 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 > 6 15 O 0.11360202051417 0.61360202051417 0.38639797948583 15.999 > 7 16 O 0.86360202051417 0.63639797948583 0.13639797948583 15.999 > 8 17 O 0.13639797948583 0.13639797948583 0.36360202051417 15.999 > 1 18 O 0.88639797948583 0.11360202051417 0.11360202051417 15.999 > 2 19 O 0.61360202051417 0.38639797948583 0.11360202051417 15.999 > 3 20 O 0.88639797948583 0.38639797948583 0.38639797948583 15.999 > 4 21 O 0.63639797948583 0.86360202051417 0.13639797948583 15.999 > 5 22 O 0.86360202051417 0.86360202051417 0.36360202051417 15.999 > 6 23 O 0.61360202051417 0.11360202051417 0.38639797948583 15.999 > 7 24 O 0.36360202051417 0.13639797948583 0.13639797948583 15.999 > 8 25 O 0.13639797948583 0.63639797948583 0.86360202051417 15.999 > 1 26 O 0.88639797948583 0.61360202051417 0.61360202051417 15.999 > 2 27 O 0.61360202051417 0.88639797948583 0.61360202051417 15.999 > 3 28 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 > 4 29 O 0.63639797948583 0.36360202051417 0.63639797948583 15.999 > 5 30 O 0.86360202051417 0.36360202051417 0.86360202051417 15.999 > 6 31 O 0.61360202051417 0.61360202051417 0.88639797948583 15.999 > 7 32 O 0.36360202051417 0.63639797948583 0.63639797948583 15.999 > 8 *33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 10 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 10 *41 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 11 42 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 12 43 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 13 44 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 14 45 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 11 46 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 12 47 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 13 48 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 14 49 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 11 50 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 12 51 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 13 52 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 14 53 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 11 54 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 12 55 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 13 56 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 8.351635040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.351635040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.351635040000000Atomic positions (fractional): *1 O 0.63639797948583 0.13639797948583 0.86360202051417 15.999 > 1 2 O 0.38639797948583 0.11360202051417 0.61360202051417 15.999 > 2 3 O 0.11360202051417 0.38639797948583 0.61360202051417 15.999 > 3 4 O 0.38639797948583 0.38639797948583 0.88639797948583 15.999 > 4 5 O 0.13639797948583 0.86360202051417 0.63639797948583 15.999 > 5 6 O 0.36360202051417 0.86360202051417 0.86360202051417 15.999 > 6 7 O 0.11360202051417 0.11360202051417 0.88639797948583 15.999 > 7 8 O 0.86360202051417 0.13639797948583 0.63639797948583 15.999 > 8 9 O 0.63639797948583 0.63639797948583 0.36360202051417 15.999 > 1 10 O 0.38639797948583 0.61360202051417 0.11360202051417 15.999 > 2 11 O 0.11360202051417 0.88639797948583 0.11360202051417 15.999 > 3 12 O 0.38639797948583 0.88639797948583 0.38639797948583 15.999 > 4 13 O 0.13639797948583 0.36360202051417 0.13639797948583 15.999 > 5 14 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 > 6 15 O 0.11360202051417 0.61360202051417 0.38639797948583 15.999 > 7 16 O 0.86360202051417 0.63639797948583 0.13639797948583 15.999 > 8 17 O 0.13639797948583 0.13639797948583 0.36360202051417 15.999 > 1 18 O 0.88639797948583 0.11360202051417 0.11360202051417 15.999 > 2 19 O 0.61360202051417 0.38639797948583 0.11360202051417 15.999 > 3 20 O 0.88639797948583 0.38639797948583 0.38639797948583 15.999 > 4 21 O 0.63639797948583 0.86360202051417 0.13639797948583 15.999 > 5 22 O 0.86360202051417 0.86360202051417 0.36360202051417 15.999 > 6 23 O 0.61360202051417 0.11360202051417 0.38639797948583 15.999 > 7 24 O 0.36360202051417 0.13639797948583 0.13639797948583 15.999 > 8 25 O 0.13639797948583 0.63639797948583 0.86360202051417 15.999 > 1 26 O 0.88639797948583 0.61360202051417 0.61360202051417 15.999 > 2 27 O 0.61360202051417 0.88639797948583 0.61360202051417 15.999 > 3 28 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 > 4 29 O 0.63639797948583 0.36360202051417 0.63639797948583 15.999 > 5 30 O 0.86360202051417 0.36360202051417 0.86360202051417 15.999 > 6 31 O 0.61360202051417 0.61360202051417 0.88639797948583 15.999 > 7 32 O 0.36360202051417 0.63639797948583 0.63639797948583 15.999 > 8 *33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 10 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 10 *41 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 11 42 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 12 43 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 13 44 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 14 45 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 11 46 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 12 47 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 13 48 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 14 49 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 11 50 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 12 51 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 13 52 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 14 53 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 11 54 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 12 55 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 13 56 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.1888409 0.0000000 0.0000000 0.0000000 4.1888409 0.0000000 0.0000000 0.0000000 4.1888409-------------------------- Born effective charges -------------------------- 1 O -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 2 O -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 3 O -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 4 O -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 5 O -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 6 O -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 7 O -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 8 O -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 9 Zn 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 10 Zn 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 11 Ga 3.0620933 -0.2846752 -0.2846752 -0.2846752 3.0620933 0.2846752 -0.2846752 0.2846752 3.0620933 12 Ga 3.0620933 0.2846752 -0.2846752 0.2846752 3.0620933 -0.2846752 -0.2846752 -0.2846752 3.0620933 13 Ga 3.0620933 0.2846752 0.2846752 0.2846752 3.0620933 0.2846752 0.2846752 0.2846752 3.0620933 14 Ga 3.0620933 -0.2846752 0.2846752 -0.2846752 3.0620933 -0.2846752 0.2846752 -0.2846752 3.0620933----------------------------------------------------------------------------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: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), data: True-----Solver_atoms: 1 -- 56 / 56Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.016Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.018--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), 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 21:02:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 21:02:22]-------------------------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): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.175817520000000 4.175817520000000 b 4.175817520000000 0.000000000000000 4.175817520000000 c 4.175817520000000 4.175817520000000 0.000000000000000Atomic positions (fractional): 1 O 0.36360202051417 0.36360202051417 0.90919393845749 15.999 2 O 0.34080606154251 0.88639797948583 0.88639797948583 15.999 3 O 0.88639797948583 0.34080606154251 0.88639797948583 15.999 4 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 5 O 0.36360202051417 0.90919393845749 0.36360202051417 15.999 6 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 7 O 0.88639797948583 0.88639797948583 0.34080606154251 15.999 8 O 0.90919393845749 0.36360202051417 0.36360202051417 15.999 9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 11 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 13 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 14 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723-------------------------------- supercell ---------------------------------Lattice vectors: a 8.351635040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.351635040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.351635040000000Atomic positions (fractional): 1 O 0.63639797948583 0.13639797948583 0.86360202051417 15.999 > 1 2 O 0.38639797948583 0.11360202051417 0.61360202051417 15.999 > 2 3 O 0.11360202051417 0.38639797948583 0.61360202051417 15.999 > 3 4 O 0.38639797948583 0.38639797948583 0.88639797948583 15.999 > 4 5 O 0.13639797948583 0.86360202051417 0.63639797948583 15.999 > 5 6 O 0.36360202051417 0.86360202051417 0.86360202051417 15.999 > 6 7 O 0.11360202051417 0.11360202051417 0.88639797948583 15.999 > 7 8 O 0.86360202051417 0.13639797948583 0.63639797948583 15.999 > 8 9 O 0.63639797948583 0.63639797948583 0.36360202051417 15.999 > 1 10 O 0.38639797948583 0.61360202051417 0.11360202051417 15.999 > 2 11 O 0.11360202051417 0.88639797948583 0.11360202051417 15.999 > 3 12 O 0.38639797948583 0.88639797948583 0.38639797948583 15.999 > 4 13 O 0.13639797948583 0.36360202051417 0.13639797948583 15.999 > 5 14 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 > 6 15 O 0.11360202051417 0.61360202051417 0.38639797948583 15.999 > 7 16 O 0.86360202051417 0.63639797948583 0.13639797948583 15.999 > 8 17 O 0.13639797948583 0.13639797948583 0.36360202051417 15.999 > 1 18 O 0.88639797948583 0.11360202051417 0.11360202051417 15.999 > 2 19 O 0.61360202051417 0.38639797948583 0.11360202051417 15.999 > 3 20 O 0.88639797948583 0.38639797948583 0.38639797948583 15.999 > 4 21 O 0.63639797948583 0.86360202051417 0.13639797948583 15.999 > 5 22 O 0.86360202051417 0.86360202051417 0.36360202051417 15.999 > 6 23 O 0.61360202051417 0.11360202051417 0.38639797948583 15.999 > 7 24 O 0.36360202051417 0.13639797948583 0.13639797948583 15.999 > 8 25 O 0.13639797948583 0.63639797948583 0.86360202051417 15.999 > 1 26 O 0.88639797948583 0.61360202051417 0.61360202051417 15.999 > 2 27 O 0.61360202051417 0.88639797948583 0.61360202051417 15.999 > 3 28 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 > 4 29 O 0.63639797948583 0.36360202051417 0.63639797948583 15.999 > 5 30 O 0.86360202051417 0.36360202051417 0.86360202051417 15.999 > 6 31 O 0.61360202051417 0.61360202051417 0.88639797948583 15.999 > 7 32 O 0.36360202051417 0.63639797948583 0.63639797948583 15.999 > 8 33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 34 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 34 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 34 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 34 41 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 41 42 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 42 43 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 43 44 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 44 45 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 41 46 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 42 47 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 43 48 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 44 49 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 41 50 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 42 51 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 43 52 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 44 53 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 41 54 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 42 55 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 43 56 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 44----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.1888409 0.0000000 0.0000000 0.0000000 4.1888409 0.0000000 0.0000000 0.0000000 4.1888409-------------------------- Born effective charges -------------------------- 1 O -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 2 O -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 3 O -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 4 O -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 5 O -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 6 O -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 7 O -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 8 O -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 9 Zn 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 10 Zn 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 11 Ga 3.0620933 -0.2846752 -0.2846752 -0.2846752 3.0620933 0.2846752 -0.2846752 0.2846752 3.0620933 12 Ga 3.0620933 0.2846752 -0.2846752 0.2846752 3.0620933 -0.2846752 -0.2846752 -0.2846752 3.0620933 13 Ga 3.0620933 0.2846752 0.2846752 0.2846752 3.0620933 0.2846752 0.2846752 0.2846752 3.0620933 14 Ga 3.0620933 -0.2846752 0.2846752 -0.2846752 3.0620933 -0.2846752 0.2846752 -0.2846752 3.0620933----------------------------------------------------------------------------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]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx)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 21:02:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 21:02:24]-------------------------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): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.175817520000000 4.175817520000000 b 4.175817520000000 0.000000000000000 4.175817520000000 c 4.175817520000000 4.175817520000000 0.000000000000000Atomic positions (fractional): 1 O 0.36360202051417 0.36360202051417 0.90919393845749 15.999 2 O 0.34080606154251 0.88639797948583 0.88639797948583 15.999 3 O 0.88639797948583 0.34080606154251 0.88639797948583 15.999 4 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 5 O 0.36360202051417 0.90919393845749 0.36360202051417 15.999 6 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 7 O 0.88639797948583 0.88639797948583 0.34080606154251 15.999 8 O 0.90919393845749 0.36360202051417 0.36360202051417 15.999 9 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 11 Ga 0.62500000000000 0.12500000000000 0.12500000000000 69.723 12 Ga 0.12500000000000 0.12500000000000 0.62500000000000 69.723 13 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 14 Ga 0.12500000000000 0.62500000000000 0.12500000000000 69.723-------------------------------- supercell ---------------------------------Lattice vectors: a 8.351635040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.351635040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.351635040000000Atomic positions (fractional): 1 O 0.63639797948583 0.13639797948583 0.86360202051417 15.999 > 1 2 O 0.38639797948583 0.11360202051417 0.61360202051417 15.999 > 2 3 O 0.11360202051417 0.38639797948583 0.61360202051417 15.999 > 3 4 O 0.38639797948583 0.38639797948583 0.88639797948583 15.999 > 4 5 O 0.13639797948583 0.86360202051417 0.63639797948583 15.999 > 5 6 O 0.36360202051417 0.86360202051417 0.86360202051417 15.999 > 6 7 O 0.11360202051417 0.11360202051417 0.88639797948583 15.999 > 7 8 O 0.86360202051417 0.13639797948583 0.63639797948583 15.999 > 8 9 O 0.63639797948583 0.63639797948583 0.36360202051417 15.999 > 1 10 O 0.38639797948583 0.61360202051417 0.11360202051417 15.999 > 2 11 O 0.11360202051417 0.88639797948583 0.11360202051417 15.999 > 3 12 O 0.38639797948583 0.88639797948583 0.38639797948583 15.999 > 4 13 O 0.13639797948583 0.36360202051417 0.13639797948583 15.999 > 5 14 O 0.36360202051417 0.36360202051417 0.36360202051417 15.999 > 6 15 O 0.11360202051417 0.61360202051417 0.38639797948583 15.999 > 7 16 O 0.86360202051417 0.63639797948583 0.13639797948583 15.999 > 8 17 O 0.13639797948583 0.13639797948583 0.36360202051417 15.999 > 1 18 O 0.88639797948583 0.11360202051417 0.11360202051417 15.999 > 2 19 O 0.61360202051417 0.38639797948583 0.11360202051417 15.999 > 3 20 O 0.88639797948583 0.38639797948583 0.38639797948583 15.999 > 4 21 O 0.63639797948583 0.86360202051417 0.13639797948583 15.999 > 5 22 O 0.86360202051417 0.86360202051417 0.36360202051417 15.999 > 6 23 O 0.61360202051417 0.11360202051417 0.38639797948583 15.999 > 7 24 O 0.36360202051417 0.13639797948583 0.13639797948583 15.999 > 8 25 O 0.13639797948583 0.63639797948583 0.86360202051417 15.999 > 1 26 O 0.88639797948583 0.61360202051417 0.61360202051417 15.999 > 2 27 O 0.61360202051417 0.88639797948583 0.61360202051417 15.999 > 3 28 O 0.88639797948583 0.88639797948583 0.88639797948583 15.999 > 4 29 O 0.63639797948583 0.36360202051417 0.63639797948583 15.999 > 5 30 O 0.86360202051417 0.36360202051417 0.86360202051417 15.999 > 6 31 O 0.61360202051417 0.61360202051417 0.88639797948583 15.999 > 7 32 O 0.36360202051417 0.63639797948583 0.63639797948583 15.999 > 8 33 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 33 34 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 34 35 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 33 36 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 34 37 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 33 38 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 34 39 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 33 40 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 34 41 Ga 0.12500000000000 0.87500000000000 0.87500000000000 69.723 > 41 42 Ga 0.37500000000000 0.87500000000000 0.62500000000000 69.723 > 42 43 Ga 0.12500000000000 0.62500000000000 0.62500000000000 69.723 > 43 44 Ga 0.37500000000000 0.62500000000000 0.87500000000000 69.723 > 44 45 Ga 0.12500000000000 0.37500000000000 0.37500000000000 69.723 > 41 46 Ga 0.37500000000000 0.37500000000000 0.12500000000000 69.723 > 42 47 Ga 0.12500000000000 0.12500000000000 0.12500000000000 69.723 > 43 48 Ga 0.37500000000000 0.12500000000000 0.37500000000000 69.723 > 44 49 Ga 0.62500000000000 0.87500000000000 0.37500000000000 69.723 > 41 50 Ga 0.87500000000000 0.87500000000000 0.12500000000000 69.723 > 42 51 Ga 0.62500000000000 0.62500000000000 0.12500000000000 69.723 > 43 52 Ga 0.87500000000000 0.62500000000000 0.37500000000000 69.723 > 44 53 Ga 0.62500000000000 0.37500000000000 0.87500000000000 69.723 > 41 54 Ga 0.87500000000000 0.37500000000000 0.62500000000000 69.723 > 42 55 Ga 0.62500000000000 0.12500000000000 0.62500000000000 69.723 > 43 56 Ga 0.87500000000000 0.12500000000000 0.87500000000000 69.723 > 44----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.1888409 0.0000000 0.0000000 0.0000000 4.1888409 0.0000000 0.0000000 0.0000000 4.1888409-------------------------- Born effective charges -------------------------- 1 O -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 2 O -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 3 O -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 4 O -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 5 O -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 0.1251226 -0.1251226 0.1251226 -2.0914624 6 O -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 -0.1251226 -0.1251226 -0.1251226 -2.0914624 7 O -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 8 O -2.0914624 0.1251226 0.1251226 0.1251226 -2.0914624 -0.1251226 0.1251226 -0.1251226 -2.0914624 9 Zn 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 10 Zn 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 0.0000000 0.0000000 0.0000000 2.2416631 11 Ga 3.0620933 -0.2846752 -0.2846752 -0.2846752 3.0620933 0.2846752 -0.2846752 0.2846752 3.0620933 12 Ga 3.0620933 0.2846752 -0.2846752 0.2846752 3.0620933 -0.2846752 -0.2846752 -0.2846752 3.0620933 13 Ga 3.0620933 0.2846752 0.2846752 0.2846752 3.0620933 0.2846752 0.2846752 0.2846752 3.0620933 14 Ga 3.0620933 -0.2846752 0.2846752 -0.2846752 3.0620933 -0.2846752 0.2846752 -0.2846752 3.0620933----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 10 ]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: 0.79, Number of G-points: 307, Lambda: 0.17Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/47) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 47Calculating 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 3.774 ( -0.000 -0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.774 ( -0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 -0.000) 0.000 5.045 ( -0.000 0.000 -0.000) 0.000 5.045 ( 0.000 0.000 -0.000) 0.000 5.353 ( 0.000 -0.000 0.000) 0.000 5.353 ( -0.000 0.000 -0.000) 0.000 5.353 ( 0.000 0.000 -0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 -0.000) 0.000 9.571 ( 0.000 -0.000 -0.000) 0.000 9.571 ( 0.000 -0.000 -0.000) 0.000 9.571 ( 0.000 -0.000 0.000) 0.000 9.662 ( 0.000 0.000 -0.000) 0.000 9.662 ( 0.000 -0.000 -0.000) 0.000 9.662 ( 0.000 0.000 -0.000) 0.000 10.570 ( -0.000 0.000 0.000) 0.000 10.570 ( -0.000 -0.000 0.000) 0.000 11.414 ( -0.000 -0.000 0.000) 0.000 11.414 ( 0.000 -0.000 0.000) 0.000 11.414 ( 0.000 -0.000 0.000) 0.000 11.743 ( 0.000 0.000 -0.000) 0.000 12.144 ( 0.000 -0.000 0.000) 0.000 12.144 ( -0.000 0.000 0.000) 0.000 12.144 ( 0.000 0.000 0.000) 0.000 13.526 ( -0.000 0.000 0.000) 0.000 13.526 ( 0.000 -0.000 0.000) 0.000 13.526 ( -0.000 0.000 -0.000) 0.000 15.870 ( 0.000 0.000 0.000) 0.000 15.870 ( 0.000 -0.000 0.000) 0.000 16.279 ( -0.000 0.000 0.000) 0.000 16.279 ( 0.000 0.000 -0.000) 0.000 16.279 ( -0.000 0.000 -0.000) 0.000 17.438 ( 0.000 -0.000 0.000) 0.000 17.438 ( 0.000 0.000 0.000) 0.000 17.438 ( 0.000 -0.000 0.000) 0.000 20.124 ( -0.000 0.000 0.000) 0.000 20.461 ( -0.000 0.000 -0.000) 0.000======================= Grid point 1 (2/47) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.710 ( -19.308 19.308 19.308) 33.442 0.710 ( -19.308 19.308 19.308) 33.442 1.510 ( -41.403 41.403 41.403) 71.712 3.756 ( 0.963 -0.963 -0.963) 1.668 3.835 ( -2.943 2.943 2.943) 5.097 3.835 ( -2.943 2.943 2.943) 5.097 5.074 ( -1.722 1.722 1.722) 2.982 5.074 ( -1.722 1.722 1.722) 2.982 5.174 ( -4.085 4.085 4.085) 7.075 5.227 ( 5.842 -5.842 -5.842) 10.118 5.227 ( 5.842 -5.842 -5.842) 10.118 5.344 ( 0.383 -0.383 -0.383) 0.663 6.371 ( -5.936 5.936 5.936) 10.281 6.371 ( -5.936 5.936 5.936) 10.281 9.567 ( 2.503 -2.503 -2.503) 4.335 9.567 ( 2.503 -2.503 -2.503) 4.335 9.658 ( -4.679 4.679 4.679) 8.105 9.662 ( -1.920 1.920 1.920) 3.326 9.662 ( -1.920 1.920 1.920) 3.326 9.820 ( 5.800 -5.800 -5.800) 10.046 10.622 ( -3.009 3.009 3.009) 5.212 10.622 ( -3.009 3.009 3.009) 5.212 11.431 ( -0.931 0.931 0.931) 1.613 11.431 ( -0.931 0.931 0.931) 1.613 11.636 ( 5.728 -5.728 -5.728) 9.921 12.117 ( 1.528 -1.528 -1.528) 2.647 12.214 ( -3.736 3.736 3.736) 6.470 12.214 ( -3.736 3.736 3.736) 6.470 13.592 ( -3.458 3.458 3.458) 5.990 13.594 ( -3.690 3.690 3.690) 6.390 13.594 ( -3.690 3.690 3.690) 6.390 15.172 ( -4.239 4.239 4.239) 7.343 15.833 ( 2.098 -2.098 -2.098) 3.633 15.833 ( 2.098 -2.098 -2.098) 3.633 16.273 ( 0.174 -0.174 -0.174) 0.302 16.273 ( 0.174 -0.174 -0.174) 0.302 17.411 ( 1.539 -1.539 -1.539) 2.665 17.411 ( 1.539 -1.539 -1.539) 2.665 17.501 ( -3.375 3.375 3.375) 5.845 19.303 ( -0.352 0.352 0.352) 0.610 20.107 ( 0.843 -0.843 -0.843) 1.460 20.457 ( 0.201 -0.201 -0.201) 0.348======================= Grid point 2 (3/47) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.373 ( -17.403 17.403 17.403) 30.143 1.373 ( -17.403 17.403 17.403) 30.143 2.948 ( -38.185 38.185 38.185) 66.138 3.710 ( 1.487 -1.487 -1.487) 2.576 3.925 ( -1.022 1.022 1.022) 1.770 3.925 ( -1.022 1.022 1.022) 1.770 5.005 ( 5.409 -5.409 -5.409) 9.368 5.005 ( 5.409 -5.409 -5.409) 9.368 5.197 ( -5.068 5.068 5.068) 8.779 5.197 ( -5.068 5.068 5.068) 8.779 5.282 ( 0.286 -0.286 -0.286) 0.495 5.425 ( -7.014 7.014 7.014) 12.148 6.607 ( -6.695 6.695 6.695) 11.595 6.607 ( -6.695 6.695 6.695) 11.595 9.410 ( 5.603 -5.603 -5.603) 9.704 9.410 ( 5.603 -5.603 -5.603) 9.704 9.508 ( 11.549 -11.549 -11.549) 20.004 9.746 ( -1.714 1.714 1.714) 2.969 9.746 ( -1.714 1.714 1.714) 2.969 9.892 ( -8.045 8.045 8.045) 13.934 10.804 ( -7.251 7.251 7.251) 12.560 10.804 ( -7.251 7.251 7.251) 12.560 11.362 ( 8.999 -8.999 -8.999) 15.586 11.479 ( -1.722 1.722 1.722) 2.982 11.479 ( -1.722 1.722 1.722) 2.982 12.034 ( 3.054 -3.054 -3.054) 5.290 12.391 ( -5.702 5.702 5.702) 9.876 12.391 ( -5.702 5.702 5.702) 9.876 13.751 ( -5.011 5.011 5.011) 8.680 13.783 ( -6.694 6.694 6.694) 11.594 13.783 ( -6.694 6.694 6.694) 11.594 15.388 ( -7.520 7.520 7.520) 13.026 15.712 ( 4.716 -4.716 -4.716) 8.169 15.712 ( 4.716 -4.716 -4.716) 8.169 16.281 ( -0.842 0.842 0.842) 1.458 16.281 ( -0.842 0.842 0.842) 1.458 17.325 ( 3.242 -3.242 -3.242) 5.615 17.325 ( 3.242 -3.242 -3.242) 5.615 17.667 ( -5.625 5.625 5.625) 9.742 19.306 ( 0.510 -0.510 -0.510) 0.884 20.075 ( 0.674 -0.674 -0.674) 1.167 20.443 ( 0.635 -0.635 -0.635) 1.099======================= Grid point 3 (4/47) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.950 ( -14.609 14.609 14.609) 25.304 1.950 ( -14.609 14.609 14.609) 25.304 3.656 ( 1.411 -1.411 -1.411) 2.444 3.863 ( 4.346 -4.346 -4.346) 7.528 3.863 ( 4.346 -4.346 -4.346) 7.528 4.194 ( -29.561 29.561 29.561) 51.201 4.860 ( 2.655 -2.655 -2.655) 4.599 4.860 ( 2.655 -2.655 -2.655) 4.599 5.266 ( -0.532 0.532 0.532) 0.922 5.444 ( -8.141 8.141 8.141) 14.101 5.444 ( -8.141 8.141 8.141) 14.101 5.754 ( -11.193 11.193 11.193) 19.387 6.831 ( -5.633 5.633 5.633) 9.756 6.831 ( -5.633 5.633 5.633) 9.756 8.993 ( 17.031 -17.031 -17.031) 29.499 9.180 ( 6.980 -6.980 -6.980) 12.089 9.180 ( 6.980 -6.980 -6.980) 12.089 9.767 ( 0.263 -0.263 -0.263) 0.456 9.767 ( 0.263 -0.263 -0.263) 0.456 10.209 ( -9.158 9.158 9.158) 15.862 11.031 ( 8.818 -8.818 -8.818) 15.273 11.117 ( -9.332 9.332 9.332) 16.164 11.117 ( -9.332 9.332 9.332) 16.164 11.551 ( -2.253 2.253 2.253) 3.903 11.551 ( -2.253 2.253 2.253) 3.903 11.900 ( 4.287 -4.287 -4.287) 7.426 12.595 ( -5.305 5.305 5.305) 9.189 12.595 ( -5.305 5.305 5.305) 9.189 13.928 ( -4.564 4.564 4.564) 7.905 14.056 ( -8.211 8.211 8.211) 14.223 14.056 ( -8.211 8.211 8.211) 14.223 15.498 ( 6.993 -6.993 -6.993) 12.112 15.498 ( 6.993 -6.993 -6.993) 12.112 15.681 ( -8.260 8.260 8.260) 14.307 16.345 ( -2.809 2.809 2.809) 4.866 16.345 ( -2.809 2.809 2.809) 4.866 17.178 ( 4.931 -4.931 -4.931) 8.540 17.178 ( 4.931 -4.931 -4.931) 8.540 17.887 ( -6.380 6.380 6.380) 11.050 19.248 ( 2.792 -2.792 -2.792) 4.835 20.076 ( -0.878 0.878 0.878) 1.521 20.409 ( 1.327 -1.327 -1.327) 2.298======================= Grid point 4 (5/47) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.404 ( -10.190 10.190 10.190) 17.649 2.404 ( -10.190 10.190 10.190) 17.649 3.614 ( 0.839 -0.839 -0.839) 1.452 3.659 ( 6.043 -6.043 -6.043) 10.467 3.659 ( 6.043 -6.043 -6.043) 10.467 4.799 ( 0.945 -0.945 -0.945) 1.638 4.799 ( 0.945 -0.945 -0.945) 1.638 4.867 ( -6.868 6.868 6.868) 11.895 5.418 ( -7.507 7.507 7.507) 13.003 5.721 ( -6.314 6.314 6.314) 10.937 5.721 ( -6.314 6.314 6.314) 10.937 6.283 ( -18.628 18.628 18.628) 32.265 7.002 ( -3.704 3.704 3.704) 6.416 7.002 ( -3.704 3.704 3.704) 6.416 8.308 ( 20.271 -20.271 -20.271) 35.110 8.940 ( 5.738 -5.738 -5.738) 9.938 8.940 ( 5.738 -5.738 -5.738) 9.938 9.751 ( 0.456 -0.456 -0.456) 0.789 9.751 ( 0.456 -0.456 -0.456) 0.789 10.511 ( -6.991 6.991 6.991) 12.108 10.768 ( 5.395 -5.395 -5.395) 9.345 11.398 ( -5.343 5.343 5.343) 9.254 11.398 ( -5.343 5.343 5.343) 9.254 11.641 ( -2.667 2.667 2.667) 4.619 11.641 ( -2.667 2.667 2.667) 4.619 11.743 ( 4.036 -4.036 -4.036) 6.990 12.751 ( -3.187 3.187 3.187) 5.519 12.751 ( -3.187 3.187 3.187) 5.519 14.062 ( -2.670 2.670 2.670) 4.625 14.347 ( -7.439 7.439 7.439) 12.885 14.347 ( -7.439 7.439 7.439) 12.885 15.233 ( 7.188 -7.188 -7.188) 12.451 15.233 ( 7.188 -7.188 -7.188) 12.451 15.938 ( -5.461 5.461 5.461) 9.459 16.482 ( -4.585 4.585 4.585) 7.941 16.482 ( -4.585 4.585 4.585) 7.941 16.980 ( 5.797 -5.797 -5.797) 10.040 16.980 ( 5.797 -5.797 -5.797) 10.040 18.102 ( -5.135 5.135 5.135) 8.894 19.120 ( 3.749 -3.749 -3.749) 6.493 20.135 ( -2.146 2.146 2.146) 3.718 20.349 ( 1.940 -1.940 -1.940) 3.361======================= Grid point 5 (6/47) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.611 ( -0.000 0.000 0.000) 0.000 2.611 ( -0.000 0.000 0.000) 0.000 3.524 ( -0.000 0.000 0.000) 0.000 3.524 ( -0.000 0.000 0.000) 0.000 3.599 ( -0.000 0.000 0.000) 0.000 4.783 ( -0.000 0.000 0.000) 0.000 4.783 ( -0.000 0.000 0.000) 0.000 4.946 ( -0.000 0.000 0.000) 0.000 5.576 ( -0.000 0.000 0.000) 0.000 5.842 ( -0.000 0.000 0.000) 0.000 5.842 ( -0.000 0.000 0.000) 0.000 6.806 ( 0.000 -0.000 -0.000) 0.000 7.074 ( -0.000 0.000 0.000) 0.000 7.074 ( -0.000 0.000 0.000) 0.000 7.778 ( -0.000 0.000 0.000) 0.000 8.825 ( -0.000 0.000 0.000) 0.000 8.825 ( -0.000 0.000 0.000) 0.000 9.742 ( -0.000 0.000 0.000) 0.000 9.742 ( -0.000 0.000 0.000) 0.000 10.650 ( -0.000 0.000 0.000) 0.000 10.668 ( -0.000 0.000 0.000) 0.000 11.487 ( -0.000 0.000 0.000) 0.000 11.487 ( -0.000 0.000 0.000) 0.000 11.658 ( -0.000 0.000 0.000) 0.000 11.702 ( -0.000 0.000 0.000) 0.000 11.702 ( -0.000 0.000 0.000) 0.000 12.810 ( -0.000 0.000 0.000) 0.000 12.810 ( -0.000 0.000 0.000) 0.000 14.111 ( -0.000 0.000 0.000) 0.000 14.513 ( -0.000 0.000 0.000) 0.000 14.513 ( -0.000 0.000 0.000) 0.000 15.070 ( 0.000 -0.000 -0.000) 0.000 15.070 ( 0.000 -0.000 -0.000) 0.000 16.041 ( -0.000 0.000 0.000) 0.000 16.611 ( -0.000 0.000 0.000) 0.000 16.611 ( -0.000 0.000 0.000) 0.000 16.828 ( -0.000 0.000 0.000) 0.000 16.828 ( -0.000 0.000 0.000) 0.000 18.207 ( -0.000 0.000 0.000) 0.000 19.039 ( 0.000 -0.000 -0.000) 0.000 20.193 ( 0.000 -0.000 -0.000) 0.000 20.296 ( -0.000 0.000 0.000) 0.000======================= Grid point 12 (7/47) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( 0.000 -0.000 39.732) 39.732 0.977 ( 0.000 -0.000 39.732) 39.732 1.570 ( 0.000 -0.000 64.474) 64.474 3.803 ( 0.000 -0.000 1.917) 1.917 3.803 ( 0.000 -0.000 1.917) 1.917 3.860 ( 0.000 -0.000 7.047) 7.047 5.055 ( -0.000 0.000 -17.835) 17.835 5.110 ( 0.000 -0.000 5.572) 5.572 5.110 ( 0.000 -0.000 5.572) 5.572 5.148 ( 0.000 -0.000 4.140) 4.140 5.352 ( 0.000 -0.000 0.114) 0.114 5.352 ( 0.000 -0.000 0.114) 0.114 6.203 ( -0.000 0.000 -3.533) 3.533 6.543 ( 0.000 -0.000 17.867) 17.867 9.571 ( -0.000 0.000 -6.085) 6.085 9.571 ( -0.000 0.000 -6.085) 6.085 9.589 ( 0.000 -0.000 1.473) 1.473 9.712 ( 0.000 -0.000 9.479) 9.479 9.712 ( 0.000 -0.000 9.479) 9.479 9.811 ( -0.000 0.000 -8.721) 8.721 10.491 ( -0.000 0.000 -5.881) 5.881 10.797 ( 0.000 -0.000 18.057) 18.057 11.440 ( 0.000 -0.000 2.415) 2.415 11.440 ( 0.000 -0.000 2.415) 2.415 11.597 ( -0.000 0.000 -11.901) 11.901 12.127 ( -0.000 0.000 -1.502) 1.502 12.127 ( -0.000 0.000 -1.502) 1.502 12.321 ( 0.000 -0.000 13.918) 13.918 13.638 ( 0.000 -0.000 9.356) 9.356 13.638 ( 0.000 -0.000 9.356) 9.356 13.671 ( 0.000 -0.000 11.656) 11.656 15.171 ( 0.000 -0.000 6.271) 6.271 15.810 ( -0.000 0.000 -4.969) 4.969 15.837 ( -0.000 0.000 -2.619) 2.619 16.259 ( -0.000 0.000 -1.508) 1.508 16.259 ( -0.000 0.000 -1.508) 1.508 17.415 ( -0.000 0.000 -2.132) 2.132 17.415 ( -0.000 0.000 -2.132) 2.132 17.496 ( 0.000 -0.000 4.745) 4.745 19.254 ( -0.000 0.000 -3.347) 3.347 20.100 ( -0.000 0.000 -1.955) 1.955 20.455 ( -0.000 0.000 -0.651) 0.651======================= Grid point 13 (8/47) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.417 ( -1.334 1.334 37.227) 37.275 1.511 ( -5.576 5.576 34.961) 35.840 2.691 ( -25.993 25.993 52.308) 63.933 3.781 ( 2.928 -2.928 2.190) 4.684 3.871 ( -3.139 3.139 1.581) 4.712 3.972 ( -0.176 0.176 6.708) 6.712 4.844 ( 0.125 -0.125 -15.244) 15.245 5.137 ( 0.730 -0.730 4.839) 4.948 5.176 ( 3.470 -3.470 1.446) 5.116 5.270 ( -2.032 2.032 1.573) 3.277 5.291 ( 2.148 -2.148 9.320) 9.802 5.418 ( -4.042 4.042 8.251) 10.038 6.287 ( -9.851 9.851 -4.998) 14.800 6.768 ( -1.456 1.456 15.776) 15.910 9.420 ( 3.819 -3.819 -10.968) 12.225 9.428 ( 3.212 -3.212 -10.056) 11.034 9.607 ( 6.675 -6.675 -10.638) 14.222 9.669 ( -4.024 4.024 1.559) 5.901 9.842 ( 1.057 -1.057 11.179) 11.279 9.876 ( -2.377 2.377 11.929) 12.393 10.505 ( -7.474 7.474 -5.582) 11.954 11.038 ( 0.571 -0.571 24.213) 24.227 11.364 ( 4.211 -4.211 -15.127) 16.256 11.485 ( -0.583 0.583 3.992) 4.077 11.508 ( -1.013 1.013 4.216) 4.453 12.071 ( 2.485 -2.485 -2.695) 4.429 12.175 ( -5.844 5.844 -2.443) 8.618 12.538 ( -1.489 1.489 17.979) 18.101 13.712 ( 1.367 -1.367 10.932) 11.101 13.813 ( -2.872 2.872 13.744) 14.331 13.895 ( -2.083 2.083 16.554) 16.814 15.329 ( -5.135 5.135 8.786) 11.399 15.703 ( 2.650 -2.650 -7.935) 8.775 15.770 ( 2.530 -2.530 -3.695) 5.144 16.253 ( -1.049 1.049 -1.448) 2.073 16.253 ( -1.171 1.171 -1.159) 2.022 17.341 ( 2.541 -2.541 -3.964) 5.350 17.356 ( 1.938 -1.938 -4.035) 4.878 17.622 ( -4.047 4.047 6.439) 8.615 19.248 ( -2.600 2.600 -4.558) 5.856 20.064 ( 0.436 -0.436 -2.688) 2.757 20.440 ( 0.205 -0.205 -1.534) 1.561======================= Grid point 14 (9/47) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.920 ( -5.570 5.570 31.351) 32.326 2.039 ( -6.196 6.196 28.700) 30.008 3.730 ( 3.312 -3.312 1.937) 5.069 3.811 ( -14.007 14.007 16.119) 25.539 3.966 ( 5.405 -5.405 2.129) 7.934 4.005 ( -11.614 11.614 22.522) 27.875 4.727 ( -3.010 3.010 -9.128) 10.072 5.010 ( 6.768 -6.768 -0.504) 9.585 5.203 ( -2.397 2.397 2.393) 4.149 5.308 ( -2.401 2.401 0.993) 3.537 5.512 ( -4.171 4.171 15.386) 16.478 5.711 ( -7.356 7.356 15.151) 18.378 6.501 ( -12.231 12.231 -4.232) 17.807 6.974 ( -1.619 1.619 11.986) 12.203 9.089 ( 9.858 -9.858 -19.345) 23.845 9.194 ( 4.380 -4.380 -12.993) 14.394 9.292 ( 8.648 -8.648 -8.281) 14.770 9.758 ( -1.107 1.107 1.563) 2.212 9.901 ( 4.453 -4.453 9.970) 11.793 10.114 ( -7.006 7.006 9.536) 13.751 10.718 ( -13.610 13.610 -2.624) 19.426 11.044 ( 5.244 -5.244 -16.723) 18.294 11.352 ( -0.856 0.856 24.691) 24.721 11.560 ( -0.969 0.969 5.194) 5.372 11.588 ( 0.159 -0.159 6.601) 6.605 11.948 ( 4.089 -4.089 -4.488) 7.320 12.338 ( -9.269 9.269 -0.936) 13.142 12.792 ( -0.336 0.336 19.485) 19.491 13.851 ( -2.493 2.493 9.531) 10.162 14.089 ( -4.444 4.444 16.689) 17.833 14.133 ( -0.706 0.706 16.742) 16.771 15.495 ( 5.011 -5.011 -10.969) 13.059 15.598 ( -6.320 6.320 8.404) 12.268 15.625 ( 4.576 -4.576 -2.947) 7.111 16.288 ( -2.838 2.838 0.246) 4.021 16.298 ( -3.086 3.086 0.356) 4.379 17.207 ( 3.639 -3.639 -5.978) 7.888 17.224 ( 3.758 -3.758 -6.507) 8.402 17.822 ( -5.560 5.560 7.091) 10.589 19.235 ( -0.627 0.627 -5.177) 5.252 20.034 ( -1.065 1.065 -2.667) 3.063 20.405 ( 0.551 -0.551 -2.822) 2.928======================= Grid point 15 (10/47) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.403 ( -5.132 5.132 26.907) 27.869 2.473 ( -4.310 4.310 21.496) 22.343 3.664 ( 3.236 -3.236 -0.920) 4.667 3.784 ( 6.563 -6.563 -0.772) 9.313 3.801 ( 8.662 -8.662 2.150) 12.437 4.730 ( -7.236 7.236 5.252) 11.502 4.761 ( -7.479 7.479 5.293) 11.827 4.879 ( 4.058 -4.058 0.046) 5.740 5.346 ( -6.576 6.576 7.134) 11.721 5.477 ( -9.413 9.413 2.801) 13.603 5.760 ( -3.073 3.073 8.329) 9.395 6.146 ( -12.656 12.656 20.074) 26.895 6.771 ( -11.299 11.299 2.116) 16.119 7.115 ( -0.161 0.161 7.008) 7.011 8.503 ( 16.813 -16.813 -22.664) 32.848 8.932 ( 3.509 -3.509 -13.548) 14.428 9.012 ( 6.806 -6.806 -7.101) 11.961 9.772 ( 0.958 -0.958 1.633) 2.121 9.890 ( 5.763 -5.763 9.661) 12.639 10.416 ( -8.463 8.463 7.826) 14.301 10.749 ( 2.976 -2.976 -14.411) 15.013 11.037 ( -14.650 14.650 -2.788) 20.906 11.563 ( 2.776 -2.776 9.824) 10.579 11.648 ( -0.817 0.817 5.268) 5.393 11.685 ( -0.931 0.931 9.282) 9.375 11.779 ( 4.349 -4.349 -5.862) 8.497 12.589 ( -8.404 8.404 6.733) 13.660 12.987 ( 3.465 -3.465 17.951) 18.608 14.036 ( -3.445 3.445 8.198) 9.536 14.320 ( -0.966 0.966 11.413) 11.494 14.395 ( -3.739 3.739 16.325) 17.160 15.226 ( 5.322 -5.322 -11.341) 13.611 15.396 ( 8.116 -8.116 -4.859) 12.464 15.883 ( -5.998 5.998 8.380) 11.924 16.405 ( -5.072 5.072 3.345) 7.914 16.410 ( -5.031 5.031 1.725) 7.322 17.026 ( 4.682 -4.682 -7.228) 9.802 17.027 ( 4.847 -4.847 -8.651) 11.038 18.040 ( -5.445 5.445 6.181) 9.875 19.148 ( 2.290 -2.290 -5.286) 6.199 20.061 ( -3.444 3.444 -2.083) 5.298 20.346 ( 0.907 -0.907 -4.044) 4.243======================= Grid point 16 (11/47) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.700 ( 2.536 -2.536 8.951) 9.643 2.768 ( 0.978 -0.978 22.369) 22.412 3.549 ( 2.436 -2.436 -0.808) 3.538 3.619 ( 6.112 -6.112 2.546) 9.011 3.699 ( 4.804 -4.804 6.764) 9.587 4.786 ( -0.839 0.839 1.037) 1.575 4.808 ( 2.083 -2.083 -0.011) 2.946 4.914 ( -1.899 1.899 -1.052) 2.884 5.565 ( -4.376 4.376 2.099) 6.535 5.723 ( -6.334 6.334 1.530) 9.087 5.815 ( 0.248 -0.248 -4.943) 4.955 6.741 ( -11.771 11.771 14.754) 22.244 7.057 ( -5.728 5.728 8.743) 11.919 7.119 ( 3.443 -3.443 -1.374) 5.059 7.858 ( 12.049 -12.049 -13.745) 21.893 8.752 ( -1.258 1.258 -9.600) 9.764 8.833 ( 2.336 -2.336 -2.540) 4.168 9.769 ( 1.004 -1.004 2.159) 2.584 9.870 ( 5.456 -5.456 9.662) 12.365 10.588 ( -1.866 1.866 -9.219) 9.590 10.641 ( -2.821 2.821 3.850) 5.544 11.317 ( -11.596 11.596 -3.456) 16.760 11.512 ( 3.754 -3.754 -3.990) 6.641 11.624 ( 1.456 -1.456 -4.977) 5.387 11.724 ( 0.101 -0.101 3.994) 3.996 11.764 ( 2.029 -2.029 5.131) 5.878 12.855 ( -2.694 2.694 12.813) 13.367 13.024 ( 8.925 -8.925 12.190) 17.547 14.167 ( 1.057 -1.057 6.929) 7.088 14.472 ( -3.993 3.993 4.521) 7.233 14.562 ( 2.506 -2.506 3.043) 4.671 15.074 ( -0.551 0.551 1.962) 2.111 15.149 ( 7.192 -7.192 -3.444) 10.738 16.048 ( -1.185 1.185 3.530) 3.908 16.551 ( -4.265 4.265 -0.781) 6.081 16.587 ( -4.365 4.365 4.861) 7.857 16.823 ( 2.447 -2.447 -6.503) 7.367 16.833 ( 3.186 -3.186 -6.045) 7.540 18.192 ( -2.022 2.022 2.162) 3.585 19.046 ( 1.195 -1.195 -1.999) 2.618 20.124 ( -3.496 3.496 -3.393) 5.997 20.280 ( 0.157 -0.157 -3.222) 3.229======================= Grid point 17 (12/47) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.530 ( 11.687 -11.687 -5.417) 17.393 2.796 ( 14.939 -14.939 13.921) 25.301 3.615 ( -3.410 3.410 6.504) 8.097 3.650 ( -2.406 2.406 9.888) 10.457 3.694 ( 2.467 -2.467 6.894) 7.727 4.772 ( 0.667 -0.667 -0.585) 1.111 4.811 ( -1.105 1.105 -0.267) 1.585 4.897 ( 1.866 -1.866 -3.905) 4.713 5.552 ( 6.585 -6.585 -0.245) 9.315 5.652 ( 3.298 -3.298 -13.512) 14.294 5.788 ( -0.016 0.016 -4.239) 4.239 6.563 ( 19.195 -19.195 -13.291) 30.225 6.915 ( 4.518 -4.518 -12.304) 13.864 7.193 ( 3.136 -3.136 7.820) 8.990 8.059 ( -18.559 18.559 17.192) 31.376 8.798 ( -8.153 8.153 -1.967) 11.697 8.860 ( -4.414 4.414 2.191) 6.616 9.780 ( 0.578 -0.578 2.864) 2.979 9.862 ( 4.840 -4.840 9.396) 11.625 10.595 ( 5.972 -5.972 -4.086) 9.382 10.626 ( -7.302 7.302 -3.087) 10.779 11.295 ( 4.597 -4.597 -14.896) 16.253 11.494 ( -3.067 3.067 0.597) 4.379 11.624 ( -6.262 6.262 -2.475) 9.195 11.725 ( 3.241 -3.241 1.643) 4.869 11.732 ( 4.433 -4.433 3.530) 7.195 12.856 ( 12.059 -12.059 3.234) 17.357 12.974 ( 4.910 -4.910 10.656) 12.719 14.135 ( 5.263 -5.263 0.847) 7.490 14.389 ( 6.745 -6.745 -7.343) 12.038 14.550 ( 4.107 -4.107 4.313) 7.234 15.068 ( -4.204 4.204 -0.068) 5.946 15.260 ( -4.386 4.386 12.824) 14.246 16.011 ( 4.594 -4.594 -2.534) 6.974 16.476 ( 2.459 -2.459 -9.309) 9.937 16.548 ( 4.815 -4.815 -4.580) 8.207 16.880 ( -6.288 6.288 2.641) 9.276 16.906 ( -6.442 6.442 5.445) 10.613 18.157 ( 3.840 -3.840 -3.587) 6.508 19.080 ( -2.972 2.972 3.170) 5.264 20.102 ( -0.432 0.432 -6.584) 6.612 20.302 ( -2.808 2.808 0.098) 3.972======================= Grid point 18 (13/47) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.097 ( 15.647 -15.647 -10.199) 24.366 2.473 ( 22.443 -22.443 9.806) 33.219 3.708 ( 1.363 -1.363 6.197) 6.489 3.810 ( -4.005 4.005 4.877) 7.474 3.858 ( -2.950 2.950 8.989) 9.910 4.550 ( 21.042 -21.042 -16.253) 33.908 4.761 ( -1.201 1.201 -1.872) 2.528 4.848 ( -3.526 3.526 -1.904) 5.338 5.345 ( 7.625 -7.625 2.757) 11.130 5.386 ( 4.266 -4.266 -13.376) 14.674 5.612 ( 7.273 -7.273 -7.361) 12.648 6.043 ( 15.710 -15.710 -0.011) 22.217 6.649 ( 1.837 -1.837 -17.369) 17.562 7.117 ( 8.590 -8.590 4.545) 12.971 8.727 ( -19.292 19.292 13.203) 30.310 9.038 ( -10.112 10.112 2.523) 14.522 9.064 ( -8.721 8.721 4.321) 13.068 9.809 ( 0.343 -0.343 3.609) 3.641 9.855 ( 4.574 -4.574 7.624) 9.999 10.323 ( 9.423 -9.423 -7.870) 15.476 10.844 ( -11.023 11.023 0.988) 15.620 10.971 ( 4.625 -4.625 -17.958) 19.113 11.459 ( 7.834 -7.834 1.879) 11.237 11.613 ( 4.928 -4.928 -0.233) 6.974 11.652 ( 5.145 -5.145 2.681) 7.754 11.808 ( -7.607 7.607 1.335) 10.840 12.579 ( 9.366 -9.366 -4.427) 13.966 12.886 ( 9.871 -9.871 5.528) 15.015 13.962 ( 6.250 -6.250 -5.172) 10.240 14.126 ( 7.810 -7.810 -6.709) 12.923 14.404 ( 12.769 -12.769 7.863) 19.695 15.287 ( -10.858 10.858 1.383) 15.417 15.512 ( -4.133 4.133 10.744) 12.231 15.793 ( 8.345 -8.345 -6.330) 13.392 16.328 ( 1.135 -1.135 -6.868) 7.053 16.389 ( 3.669 -3.669 -3.724) 6.387 17.072 ( -6.588 6.588 2.354) 9.609 17.125 ( -5.670 5.670 5.473) 9.708 17.972 ( 6.405 -6.405 -4.944) 10.319 19.205 ( -3.241 3.241 2.968) 5.461 20.040 ( -0.833 0.833 -4.912) 5.052 20.372 ( -2.497 2.497 0.320) 3.545======================= Grid point 19 (14/47) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.566 ( 18.440 -18.440 -9.439) 27.734 1.988 ( 26.321 -26.321 7.209) 37.915 3.512 ( 35.917 -35.917 -20.087) 54.622 3.751 ( 0.824 -0.824 5.369) 5.494 3.890 ( -0.534 0.534 -1.808) 1.960 4.023 ( 3.988 -3.988 4.974) 7.520 4.812 ( -5.527 5.527 -1.692) 7.998 4.952 ( -6.820 6.820 -1.191) 9.718 5.177 ( 2.957 -2.957 -6.105) 7.399 5.268 ( 3.719 -3.719 2.627) 5.879 5.368 ( 5.801 -5.801 -4.331) 9.277 5.715 ( 15.479 -15.479 5.731) 22.628 6.441 ( -0.081 0.081 -13.456) 13.456 6.918 ( 11.027 -11.027 2.067) 15.731 9.226 ( -13.201 13.201 3.288) 18.956 9.293 ( -8.248 8.248 2.379) 11.905 9.368 ( -11.049 11.049 6.608) 16.965 9.806 ( 4.966 -4.966 2.648) 7.505 9.832 ( 1.972 -1.972 3.597) 4.551 10.004 ( 8.981 -8.981 -6.966) 14.486 10.681 ( 2.914 -2.914 -11.634) 12.342 11.162 ( -12.314 12.314 2.268) 17.561 11.175 ( 15.069 -15.069 1.256) 21.348 11.529 ( 2.832 -2.832 0.044) 4.005 11.561 ( 4.356 -4.356 1.652) 6.378 11.985 ( -5.001 5.001 2.527) 7.510 12.335 ( 5.172 -5.172 -6.564) 9.828 12.667 ( 11.377 -11.377 1.730) 16.183 13.751 ( 5.383 -5.383 -5.232) 9.237 13.872 ( 7.720 -7.720 -3.966) 11.616 14.155 ( 14.916 -14.916 6.516) 22.078 15.506 ( 8.904 -8.904 -5.282) 13.655 15.553 ( -9.373 9.373 1.133) 13.304 15.698 ( -3.356 3.356 5.089) 6.959 16.265 ( -0.364 0.364 -2.510) 2.562 16.292 ( 1.694 -1.694 -1.773) 2.981 17.237 ( -5.307 5.307 1.092) 7.584 17.293 ( -3.921 3.921 3.129) 6.367 17.761 ( 6.706 -6.706 -3.296) 10.041 19.278 ( -1.339 1.339 0.097) 1.896 20.036 ( -1.951 1.951 -1.604) 3.192 20.423 ( -1.487 1.487 0.157) 2.108======================= Grid point 20 (15/47) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 20.684 -20.684 0.000) 29.252 1.383 ( 28.151 -28.151 0.000) 39.812 2.357 ( 46.195 -46.195 0.000) 65.329 3.781 ( 0.384 -0.384 0.000) 0.542 3.833 ( 1.906 -1.906 0.000) 2.695 3.946 ( 4.952 -4.952 0.000) 7.003 4.991 ( -9.602 9.602 0.000) 13.579 5.089 ( 1.779 -1.779 0.000) 2.516 5.120 ( -5.694 5.694 0.000) 8.053 5.176 ( 3.002 -3.002 0.000) 4.246 5.249 ( 3.746 -3.746 0.000) 5.297 5.459 ( 8.163 -8.163 0.000) 11.544 6.336 ( 1.831 -1.831 0.000) 2.590 6.651 ( 11.922 -11.922 0.000) 16.861 9.480 ( -5.999 5.999 0.000) 8.484 9.481 ( -7.198 7.198 0.000) 10.180 9.673 ( -9.695 9.695 0.000) 13.711 9.698 ( 4.140 -4.140 0.000) 5.855 9.749 ( 7.130 -7.130 0.000) 10.084 9.785 ( 4.919 -4.919 0.000) 6.957 10.572 ( 0.692 -0.692 0.000) 0.978 10.852 ( 11.665 -11.665 0.000) 16.497 11.429 ( -5.179 5.179 0.000) 7.324 11.466 ( 2.294 -2.294 0.000) 3.245 11.513 ( -2.490 2.490 0.000) 3.521 12.097 ( -2.547 2.547 0.000) 3.602 12.194 ( 2.556 -2.556 0.000) 3.614 12.414 ( 9.987 -9.987 0.000) 14.123 13.607 ( 3.564 -3.564 0.000) 5.040 13.679 ( 6.044 -6.044 0.000) 8.547 13.859 ( 12.725 -12.725 0.000) 17.996 15.277 ( 7.099 -7.099 0.000) 10.040 15.744 ( -5.847 5.847 0.000) 8.269 15.798 ( -2.666 2.666 0.000) 3.770 16.262 ( 0.091 -0.091 0.000) 0.129 16.267 ( -0.553 0.553 0.000) 0.782 17.351 ( -3.623 3.623 0.000) 5.123 17.386 ( -2.314 2.314 0.000) 3.272 17.589 ( 5.662 -5.662 0.000) 8.007 19.291 ( -0.287 0.287 0.000) 0.405 20.078 ( -1.843 1.843 0.000) 2.606 20.449 ( -0.657 0.657 0.000) 0.929======================= Grid point 23 (16/47) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.879 ( 0.000 -0.000 35.089) 35.089 1.879 ( 0.000 -0.000 35.089) 35.089 3.061 ( 0.000 -0.000 59.422) 59.422 3.833 ( 0.000 -0.000 0.064) 0.064 3.833 ( 0.000 -0.000 0.064) 0.064 4.099 ( 0.000 -0.000 12.590) 12.590 4.693 ( -0.000 0.000 -10.637) 10.637 5.235 ( 0.000 -0.000 0.693) 0.693 5.235 ( 0.000 -0.000 0.693) 0.693 5.280 ( 0.000 -0.000 6.373) 6.373 5.457 ( 0.000 -0.000 13.049) 13.049 5.457 ( 0.000 -0.000 13.049) 13.049 6.077 ( -0.000 0.000 -7.033) 7.033 6.913 ( 0.000 -0.000 11.413) 11.413 9.311 ( -0.000 0.000 -15.458) 15.458 9.311 ( -0.000 0.000 -15.458) 15.458 9.543 ( -0.000 0.000 -12.798) 12.798 9.640 ( 0.000 -0.000 2.725) 2.725 10.036 ( 0.000 -0.000 16.438) 16.438 10.036 ( 0.000 -0.000 16.438) 16.438 10.329 ( -0.000 0.000 -7.014) 7.014 11.194 ( -0.000 0.000 -21.222) 21.222 11.390 ( 0.000 -0.000 30.452) 30.452 11.538 ( 0.000 -0.000 5.721) 5.721 11.538 ( 0.000 -0.000 5.721) 5.721 12.066 ( -0.000 0.000 -3.788) 3.788 12.066 ( -0.000 0.000 -3.788) 3.788 12.757 ( 0.000 -0.000 21.426) 21.426 13.975 ( 0.000 -0.000 18.680) 18.680 13.975 ( 0.000 -0.000 18.680) 18.680 14.041 ( 0.000 -0.000 17.657) 17.657 15.381 ( 0.000 -0.000 10.759) 10.759 15.632 ( -0.000 0.000 -9.845) 9.845 15.754 ( -0.000 0.000 -3.873) 3.873 16.215 ( -0.000 0.000 -1.961) 1.961 16.215 ( -0.000 0.000 -1.961) 1.961 17.317 ( -0.000 0.000 -6.549) 6.549 17.317 ( -0.000 0.000 -6.549) 6.549 17.655 ( 0.000 -0.000 8.261) 8.261 19.139 ( -0.000 0.000 -6.222) 6.222 20.034 ( -0.000 0.000 -3.387) 3.387 20.417 ( -0.000 0.000 -2.842) 2.842======================= Grid point 24 (17/47) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.282 ( -0.385 0.385 33.701) 33.705 2.305 ( -2.067 2.067 30.580) 30.719 3.793 ( -4.436 4.436 17.214) 18.321 3.802 ( 1.863 -1.863 -0.957) 2.803 4.004 ( -12.608 12.608 30.069) 34.958 4.193 ( 5.541 -5.541 12.026) 14.353 4.594 ( 0.047 -0.047 -4.873) 4.873 5.146 ( 5.526 -5.526 -2.646) 8.250 5.245 ( -1.860 1.860 -1.327) 2.947 5.301 ( 3.085 -3.085 6.961) 8.215 5.638 ( -0.195 0.195 15.944) 15.947 5.745 ( -5.832 5.832 18.359) 20.127 6.160 ( -11.905 11.905 -3.598) 17.216 7.040 ( -1.764 1.764 6.203) 6.685 9.034 ( 5.416 -5.416 -20.524) 21.907 9.076 ( 1.889 -1.889 -19.066) 19.252 9.335 ( 4.528 -4.528 -11.349) 13.031 9.726 ( -3.399 3.399 2.996) 5.664 10.149 ( 1.140 -1.140 6.608) 6.802 10.184 ( 4.626 -4.626 16.695) 17.931 10.437 ( -9.618 9.618 3.802) 14.123 10.892 ( 2.190 -2.190 -23.188) 23.394 11.610 ( -0.177 0.177 11.998) 12.000 11.618 ( -0.371 0.371 6.578) 6.599 11.732 ( 2.820 -2.820 19.080) 19.493 11.976 ( 2.829 -2.829 -5.437) 6.750 12.137 ( -8.604 8.604 3.743) 12.730 13.034 ( -0.533 0.533 22.748) 22.761 14.082 ( 5.933 -5.933 18.684) 20.482 14.247 ( -1.855 1.855 22.207) 22.362 14.325 ( -1.603 1.603 17.879) 18.022 15.459 ( 3.263 -3.263 -12.291) 13.128 15.577 ( -4.674 4.674 11.321) 13.110 15.677 ( 2.925 -2.925 -3.164) 5.207 16.221 ( -2.266 2.266 -0.926) 3.335 16.222 ( -2.363 2.363 -1.376) 3.614 17.192 ( 2.142 -2.142 -8.969) 9.467 17.197 ( 1.924 -1.924 -9.641) 10.018 17.806 ( -3.401 3.401 8.843) 10.066 19.101 ( -3.087 3.087 -7.584) 8.750 19.987 ( 0.201 -0.201 -3.459) 3.470 20.370 ( 0.213 -0.213 -4.472) 4.482======================= Grid point 25 (18/47) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.683 ( -1.592 1.592 24.183) 24.287 2.708 ( -1.761 1.761 32.316) 32.412 3.722 ( 3.118 -3.118 -2.490) 5.064 3.893 ( 0.537 -0.537 1.830) 1.981 4.120 ( 10.923 -10.923 10.437) 18.643 4.602 ( -4.746 4.746 -0.600) 6.739 4.680 ( -7.860 7.860 17.602) 20.818 4.985 ( 5.102 -5.102 -1.226) 7.319 5.297 ( -2.075 2.075 0.141) 2.938 5.414 ( -4.897 4.897 15.615) 17.082 5.773 ( -1.172 1.172 1.997) 2.596 6.139 ( -8.150 8.150 20.687) 23.681 6.531 ( -14.365 14.365 10.521) 22.878 7.138 ( -2.231 2.231 1.309) 3.416 8.558 ( 11.467 -11.467 -24.623) 29.484 8.789 ( 1.733 -1.733 -20.456) 20.602 9.089 ( 6.219 -6.219 -6.826) 11.133 9.812 ( -0.360 0.360 2.587) 2.637 10.220 ( 8.003 -8.003 15.245) 18.986 10.285 ( -8.201 8.201 3.444) 12.098 10.578 ( 0.980 -0.980 -20.921) 20.966 10.744 ( -9.765 9.765 6.157) 15.120 11.707 ( -0.379 0.379 6.322) 6.345 11.733 ( 4.769 -4.769 1.285) 6.865 11.767 ( -1.603 1.603 8.325) 8.628 11.808 ( 4.431 -4.431 -7.235) 9.571 12.538 ( -9.057 9.057 21.550) 25.069 13.294 ( 1.909 -1.909 21.857) 22.023 14.175 ( 3.076 -3.076 15.013) 15.630 14.496 ( 2.636 -2.636 12.839) 13.370 14.563 ( -1.391 1.391 21.922) 22.010 15.205 ( 4.519 -4.519 -12.503) 14.041 15.515 ( 6.605 -6.605 -3.543) 9.991 15.854 ( -5.904 5.904 10.530) 13.438 16.296 ( -4.682 4.682 -0.638) 6.652 16.319 ( -5.156 5.156 2.778) 7.803 16.999 ( 3.280 -3.280 -12.367) 13.209 17.014 ( 2.802 -2.802 -10.504) 11.226 18.006 ( -4.290 4.290 8.361) 10.330 19.072 ( -1.997 1.997 -8.146) 8.622 19.961 ( -1.619 1.619 -3.009) 3.781 20.300 ( 0.359 -0.359 -5.907) 5.929======================= Grid point 26 (19/47) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.914 ( 3.126 -3.126 13.948) 14.632 3.116 ( -0.269 0.269 30.402) 30.404 3.609 ( 3.131 -3.131 -1.079) 4.557 3.833 ( 6.856 -6.856 4.450) 10.668 3.979 ( 9.900 -9.900 9.759) 17.066 4.728 ( -4.364 4.364 -1.247) 6.297 4.846 ( -2.580 2.580 0.034) 3.649 4.882 ( 3.567 -3.567 1.122) 5.168 5.363 ( -6.197 6.197 -4.815) 10.000 5.738 ( 0.351 -0.351 -9.070) 9.084 5.764 ( -2.303 2.303 17.909) 18.203 6.650 ( -12.073 12.073 19.523) 25.936 7.016 ( -10.438 10.438 17.108) 22.596 7.150 ( 0.773 -0.773 -3.784) 3.939 7.951 ( 12.779 -12.779 -21.975) 28.451 8.544 ( -1.845 1.845 -18.415) 18.599 8.900 ( 5.255 -5.255 -1.101) 7.513 9.826 ( 1.099 -1.099 2.380) 2.843 10.179 ( 6.759 -6.759 8.595) 12.854 10.391 ( -1.232 1.232 -9.781) 9.935 10.567 ( -9.358 9.358 4.401) 13.946 11.017 ( -8.730 8.730 1.774) 12.472 11.555 ( 5.908 -5.908 -8.617) 12.002 11.610 ( 3.332 -3.332 -7.621) 8.960 11.785 ( 0.084 -0.084 5.145) 5.146 11.876 ( 0.505 -0.505 6.508) 6.547 12.986 ( -4.401 4.401 23.122) 23.945 13.421 ( 8.175 -8.175 17.537) 21.005 14.293 ( -0.624 0.624 9.532) 9.573 14.520 ( 4.564 -4.564 6.291) 9.013 14.688 ( 5.561 -5.561 0.069) 7.864 15.103 ( -1.802 1.802 8.886) 9.245 15.293 ( 7.916 -7.916 -2.855) 11.553 16.066 ( -2.405 2.405 6.385) 7.234 16.410 ( -5.324 5.324 -2.695) 7.998 16.521 ( -6.613 6.613 6.075) 11.152 16.774 ( 2.211 -2.211 -11.305) 11.729 16.816 ( 3.004 -3.004 -10.262) 11.106 18.181 ( -2.385 2.385 5.517) 6.466 19.014 ( -0.924 0.924 -5.355) 5.512 19.987 ( -3.276 3.276 -3.829) 6.011 20.225 ( -0.330 0.330 -5.448) 5.467======================= Grid point 27 (20/47) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.802 ( 12.553 -12.553 0.576) 17.762 3.357 ( 11.085 -11.085 23.535) 28.278 3.626 ( -1.914 1.914 5.608) 6.227 3.763 ( 1.931 -1.931 8.848) 9.260 3.893 ( 6.245 -6.245 7.723) 11.732 4.722 ( -1.527 1.527 -7.851) 8.142 4.828 ( 3.148 -3.148 2.518) 5.114 4.901 ( 0.108 -0.108 0.309) 0.345 5.479 ( -8.730 8.730 -6.987) 14.186 5.558 ( 2.571 -2.571 -13.779) 14.251 5.901 ( 5.949 -5.949 13.530) 15.933 6.844 ( 16.220 -16.220 -11.186) 25.521 6.884 ( 2.728 -2.728 -9.505) 10.258 7.344 ( -0.526 0.526 12.602) 12.624 7.837 ( -13.658 13.658 8.723) 21.194 8.504 ( -10.198 10.198 -10.098) 17.606 8.824 ( 0.894 -0.894 1.195) 1.740 9.831 ( 0.754 -0.754 2.443) 2.666 10.146 ( 4.779 -4.779 9.158) 11.382 10.388 ( -4.988 4.988 -3.320) 7.796 10.703 ( 3.355 -3.355 1.513) 4.980 11.243 ( -12.187 12.187 -2.498) 17.414 11.257 ( 6.908 -6.908 -14.584) 17.554 11.520 ( -1.434 1.434 -3.326) 3.896 11.817 ( 1.784 -1.784 3.207) 4.081 11.893 ( 3.739 -3.739 4.894) 7.204 13.235 ( 3.696 -3.696 15.332) 16.199 13.292 ( 15.894 -15.894 9.181) 24.281 14.348 ( 8.579 -8.579 6.195) 13.623 14.471 ( 6.373 -6.373 -6.558) 11.146 14.529 ( -6.744 6.744 0.191) 9.540 15.112 ( 5.840 -5.840 1.405) 8.378 15.345 ( -2.735 2.735 16.280) 16.733 16.093 ( 3.385 -3.385 -0.113) 4.788 16.375 ( 0.129 -0.129 -12.512) 12.513 16.597 ( 3.924 -3.924 -5.340) 7.702 16.749 ( -5.729 5.729 -0.328) 8.108 16.797 ( -7.499 7.499 4.212) 11.412 18.209 ( 2.754 -2.754 -0.406) 3.916 19.039 ( -3.375 3.375 1.237) 4.931 19.983 ( -1.695 1.695 -6.968) 7.369 20.222 ( -3.050 3.050 -1.535) 4.578======================= Grid point 28 (21/47) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.419 ( 16.884 -16.884 -2.854) 24.048 3.140 ( 21.120 -21.120 10.732) 31.738 3.761 ( -3.287 3.287 4.049) 6.164 3.855 ( 3.322 -3.322 4.709) 6.652 3.927 ( -1.684 1.684 10.203) 10.477 4.676 ( -3.357 3.357 -7.872) 9.193 4.777 ( 3.032 -3.032 1.070) 4.419 4.785 ( 8.370 -8.370 -4.687) 12.731 5.333 ( 3.212 -3.212 -9.878) 10.872 5.545 ( -0.194 0.194 -2.252) 2.268 5.798 ( 15.041 -15.041 7.306) 22.491 6.310 ( 8.069 -8.069 -8.390) 14.164 6.616 ( 10.892 -10.892 -8.722) 17.701 7.351 ( 6.717 -6.717 4.014) 10.312 8.397 ( -19.517 19.517 8.567) 28.900 8.754 ( -14.131 14.131 -1.256) 20.023 8.898 ( -6.202 6.202 0.692) 8.798 9.850 ( -0.017 0.017 2.162) 2.162 10.125 ( 7.411 -7.411 9.719) 14.294 10.497 ( 10.608 -10.608 -2.935) 15.286 10.560 ( -11.294 11.294 -1.234) 16.020 10.915 ( 6.550 -6.550 -13.256) 16.172 11.517 ( -5.240 5.240 1.349) 7.533 11.562 ( -8.606 8.606 -2.351) 12.395 11.761 ( 5.180 -5.180 1.002) 7.394 11.823 ( 5.675 -5.675 2.645) 8.451 12.926 ( 18.591 -18.591 1.864) 26.357 13.188 ( 9.525 -9.525 5.408) 14.516 14.127 ( 10.352 -10.352 -0.789) 14.662 14.251 ( 7.232 -7.232 -3.290) 10.743 14.697 ( 0.414 -0.414 5.036) 5.070 15.081 ( -3.707 3.707 1.286) 5.398 15.565 ( -1.853 1.853 9.947) 10.286 15.927 ( 7.654 -7.654 -3.515) 11.381 16.239 ( -0.658 0.658 -8.352) 8.404 16.441 ( 4.192 -4.192 -3.027) 6.657 16.924 ( -7.365 7.365 0.917) 10.456 17.028 ( -7.049 7.049 3.395) 10.531 18.077 ( 5.929 -5.929 -2.210) 8.672 19.162 ( -3.676 3.676 2.646) 5.833 19.942 ( -1.690 1.690 -4.878) 5.432 20.300 ( -3.582 3.582 -0.143) 5.068======================= Grid point 29 (22/47) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.967 ( 18.683 -18.683 0.000) 26.422 2.656 ( 24.519 -24.519 0.000) 34.675 3.826 ( 1.744 -1.744 0.000) 2.466 3.852 ( -1.948 1.948 0.000) 2.755 3.955 ( 6.500 -6.500 0.000) 9.192 4.352 ( 21.758 -21.758 0.000) 30.771 4.733 ( -0.002 0.002 0.000) 0.002 4.759 ( -6.834 6.834 0.000) 9.665 5.203 ( 2.754 -2.754 0.000) 3.895 5.461 ( 5.733 -5.733 0.000) 8.108 5.470 ( 10.399 -10.399 0.000) 14.707 6.176 ( 17.620 -17.620 0.000) 24.919 6.299 ( -3.077 3.077 0.000) 4.351 7.176 ( 9.346 -9.346 0.000) 13.217 8.890 ( -16.950 16.950 0.000) 23.971 9.068 ( -11.721 11.721 0.000) 16.576 9.122 ( -11.325 11.325 0.000) 16.015 9.873 ( -0.311 0.311 0.000) 0.440 9.997 ( 7.957 -7.957 0.000) 11.254 10.205 ( 11.206 -11.206 0.000) 15.847 10.691 ( 4.529 -4.529 0.000) 6.404 10.860 ( -13.315 13.315 0.000) 18.830 11.482 ( 7.460 -7.460 0.000) 10.550 11.614 ( 5.390 -5.390 0.000) 7.623 11.697 ( 5.791 -5.791 0.000) 8.190 11.820 ( -9.687 9.687 0.000) 13.699 12.529 ( 13.742 -13.742 0.000) 19.435 12.958 ( 11.544 -11.544 0.000) 16.325 13.889 ( 8.379 -8.379 0.000) 11.850 14.044 ( 8.272 -8.272 0.000) 11.698 14.546 ( 12.895 -12.895 0.000) 18.236 15.303 ( -11.404 11.404 0.000) 16.128 15.667 ( -2.176 2.176 0.000) 3.077 15.693 ( 9.245 -9.245 0.000) 13.075 16.221 ( -1.395 1.395 0.000) 1.973 16.335 ( 3.041 -3.041 0.000) 4.301 17.100 ( -6.659 6.659 0.000) 9.418 17.200 ( -5.533 5.533 0.000) 7.825 17.905 ( 6.863 -6.863 0.000) 9.706 19.245 ( -1.981 1.981 0.000) 2.801 19.966 ( -2.502 2.502 0.000) 3.539 20.375 ( -2.628 2.628 0.000) 3.717======================= Grid point 34 (23/47) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.637 ( 0.000 -0.000 27.889) 27.889 2.637 ( 0.000 -0.000 27.889) 27.889 3.802 ( -0.000 0.000 -2.457) 2.457 3.802 ( -0.000 0.000 -2.457) 2.457 4.372 ( 0.000 -0.000 48.478) 48.478 4.444 ( 0.000 -0.000 15.823) 15.823 4.587 ( 0.000 -0.000 1.884) 1.884 5.179 ( -0.000 0.000 -3.970) 3.970 5.179 ( -0.000 0.000 -3.970) 3.970 5.434 ( 0.000 -0.000 6.662) 6.662 5.867 ( -0.000 0.000 -10.409) 10.409 5.930 ( 0.000 -0.000 24.500) 24.500 5.930 ( 0.000 -0.000 24.500) 24.500 7.051 ( -0.000 0.000 -0.173) 0.173 8.840 ( -0.000 0.000 -23.411) 23.411 8.840 ( -0.000 0.000 -23.411) 23.411 9.255 ( -0.000 0.000 -9.786) 9.786 9.717 ( 0.000 -0.000 3.628) 3.628 10.170 ( -0.000 0.000 -6.156) 6.156 10.461 ( 0.000 -0.000 18.392) 18.392 10.461 ( 0.000 -0.000 18.392) 18.392 10.611 ( -0.000 0.000 -26.746) 26.746 11.693 ( 0.000 -0.000 6.565) 6.565 11.693 ( 0.000 -0.000 6.565) 6.565 11.937 ( -0.000 0.000 -7.030) 7.030 11.937 ( -0.000 0.000 -7.030) 7.030 12.201 ( 0.000 -0.000 36.142) 36.142 13.311 ( 0.000 -0.000 24.249) 24.249 14.397 ( 0.000 -0.000 8.636) 8.636 14.520 ( 0.000 -0.000 26.361) 26.361 14.520 ( 0.000 -0.000 26.361) 26.361 15.340 ( -0.000 0.000 -14.492) 14.492 15.658 ( 0.000 -0.000 11.692) 11.692 15.702 ( 0.000 -0.000 1.155) 1.155 16.172 ( -0.000 0.000 -1.627) 1.627 16.172 ( -0.000 0.000 -1.627) 1.627 17.083 ( -0.000 0.000 -13.211) 13.211 17.083 ( -0.000 0.000 -13.211) 13.211 17.882 ( 0.000 -0.000 10.533) 10.533 18.960 ( -0.000 0.000 -8.650) 8.650 19.951 ( -0.000 0.000 -3.147) 3.147 20.309 ( -0.000 0.000 -6.116) 6.116======================= Grid point 35 (24/47) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.948 ( -0.193 0.193 22.700) 22.702 2.995 ( -3.525 3.525 25.356) 25.842 3.746 ( 1.680 -1.680 -3.310) 4.074 3.826 ( -4.455 4.455 -2.184) 6.668 4.523 ( 9.048 -9.048 14.488) 19.330 4.617 ( 1.837 -1.837 6.788) 7.268 4.828 ( 2.173 -2.173 18.756) 19.006 5.074 ( 3.763 -3.763 -2.599) 5.923 5.216 ( -4.466 4.466 0.378) 6.327 5.555 ( -2.383 2.383 18.638) 18.940 5.728 ( 0.031 -0.031 -8.585) 8.586 6.275 ( -3.043 3.043 25.117) 25.483 6.399 ( -11.602 11.602 23.079) 28.317 7.048 ( -2.682 2.682 -5.633) 6.791 8.467 ( 6.266 -6.266 -26.162) 27.622 8.537 ( 0.456 -0.456 -25.294) 25.303 9.133 ( 2.764 -2.764 -3.757) 5.422 9.806 ( -2.726 2.726 3.578) 5.260 10.132 ( -3.518 3.518 -3.981) 6.372 10.278 ( 0.450 -0.450 -26.142) 26.150 10.616 ( 5.057 -5.057 17.525) 18.928 10.728 ( -3.804 3.804 15.938) 16.822 11.771 ( -0.328 0.328 5.643) 5.662 11.791 ( -0.347 0.347 1.910) 1.972 11.803 ( 1.598 -1.598 -3.782) 4.406 11.805 ( 3.032 -3.032 -8.836) 9.821 12.702 ( -5.016 5.016 33.690) 34.429 13.598 ( 0.638 -0.638 23.839) 23.856 14.392 ( 3.213 -3.213 0.701) 4.597 14.788 ( 4.654 -4.654 23.708) 24.604 14.843 ( 0.771 -0.771 25.099) 25.123 15.127 ( 1.897 -1.897 -13.733) 13.993 15.661 ( 6.283 -6.283 2.694) 9.285 15.853 ( -4.614 4.614 10.579) 12.430 16.188 ( -2.843 2.843 -1.607) 4.330 16.222 ( -4.971 4.971 1.209) 7.133 16.886 ( 1.510 -1.510 -16.142) 16.283 16.898 ( 0.554 -0.554 -15.448) 15.468 18.043 ( -2.289 2.289 10.907) 11.377 18.890 ( -3.040 3.040 -9.959) 10.848 19.917 ( 0.052 -0.052 -1.838) 1.839 20.226 ( 0.142 -0.142 -7.313) 7.316======================= Grid point 36 (25/47) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.157 ( 2.558 -2.558 14.552) 14.995 3.395 ( -4.594 4.594 23.816) 24.687 3.656 ( 2.215 -2.215 -2.387) 3.938 3.930 ( -3.890 3.890 0.262) 5.507 4.377 ( 13.306 -13.306 8.763) 20.758 4.656 ( 1.273 -1.273 4.240) 4.606 4.840 ( 1.627 -1.627 1.451) 2.720 4.998 ( 3.282 -3.282 3.806) 6.003 5.225 ( -0.521 0.521 -6.475) 6.517 5.615 ( -0.163 0.163 -11.825) 11.828 5.975 ( -3.601 3.601 26.876) 27.355 6.669 ( -5.936 5.936 21.231) 22.831 6.983 ( -12.459 12.459 23.955) 29.737 7.039 ( -4.021 4.021 -8.481) 10.211 7.940 ( 10.494 -10.494 -25.863) 29.819 8.240 ( -1.405 1.405 -24.763) 24.842 9.046 ( 4.964 -4.964 3.973) 8.066 9.869 ( 0.287 -0.287 1.896) 1.939 10.006 ( -3.129 3.129 -22.202) 22.639 10.298 ( -12.316 12.316 -0.980) 17.445 10.659 ( 8.192 -8.192 16.902) 20.491 10.989 ( -3.050 3.050 12.710) 13.422 11.579 ( 5.743 -5.743 -10.911) 13.602 11.594 ( 4.299 -4.299 -10.416) 12.061 11.839 ( -0.330 0.330 4.094) 4.120 11.919 ( -2.377 2.377 4.508) 5.623 13.199 ( -3.938 3.938 29.228) 29.754 13.810 ( 5.066 -5.066 20.598) 21.808 14.299 ( 0.143 -0.143 -7.619) 7.622 14.763 ( 5.923 -5.923 -12.641) 15.164 14.861 ( 10.094 -10.094 18.236) 23.159 15.245 ( -1.606 1.606 22.368) 22.483 15.477 ( 9.163 -9.163 -0.014) 12.958 16.079 ( -3.734 3.734 7.770) 9.395 16.248 ( -4.208 4.208 -4.612) 7.529 16.416 ( -7.434 7.434 4.479) 11.427 16.656 ( 0.920 -0.920 -14.482) 14.540 16.710 ( 0.039 -0.039 -13.878) 13.878 18.223 ( -1.568 1.568 9.430) 9.687 18.858 ( -4.343 4.343 -9.303) 11.148 19.911 ( -0.635 0.635 -0.767) 1.181 20.140 ( -0.503 0.503 -6.804) 6.842======================= Grid point 37 (26/47) =======================q-point: (-0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.107 ( 10.426 -10.426 2.934) 15.033 3.641 ( -1.116 1.116 2.334) 2.818 3.748 ( -2.513 2.513 18.849) 19.182 3.943 ( 5.619 -5.619 3.265) 8.591 4.162 ( 10.260 -10.260 4.100) 15.079 4.595 ( 0.696 -0.696 -7.938) 7.999 4.914 ( -1.467 1.467 5.779) 6.140 4.977 ( 4.356 -4.356 6.375) 8.864 5.177 ( -6.088 6.088 -9.131) 12.550 5.452 ( 1.446 -1.446 -11.480) 11.661 6.259 ( 4.398 -4.398 22.805) 23.638 6.775 ( 1.752 -1.752 -15.628) 15.823 7.104 ( 8.023 -8.023 4.775) 12.310 7.480 ( -3.811 3.811 19.218) 19.959 7.570 ( -9.014 9.014 -7.777) 14.932 8.081 ( -10.301 10.301 -18.789) 23.775 8.954 ( 6.917 -6.917 3.713) 10.464 9.869 ( 0.725 -0.725 1.005) 1.436 9.956 ( -9.446 9.446 -10.393) 16.926 10.623 ( -12.847 12.847 0.748) 18.184 10.634 ( 9.251 -9.251 13.409) 18.734 11.119 ( 2.661 -2.661 5.283) 6.486 11.274 ( 7.734 -7.734 -11.672) 15.996 11.426 ( -1.521 1.521 -6.643) 6.982 11.877 ( 0.465 -0.465 2.098) 2.199 11.991 ( 0.306 -0.306 2.611) 2.647 13.509 ( 3.082 -3.082 16.558) 17.122 13.777 ( 14.202 -14.202 10.303) 22.573 14.281 ( -7.980 7.980 -6.882) 13.218 14.509 ( 3.668 -3.668 -7.915) 9.463 14.724 ( 13.902 -13.902 6.931) 20.847 15.290 ( 6.713 -6.713 1.934) 9.689 15.522 ( -0.181 0.181 18.124) 18.125 16.165 ( 1.731 -1.731 1.626) 2.938 16.199 ( -1.310 1.310 -13.373) 13.501 16.584 ( 0.270 -0.270 -6.513) 6.524 16.601 ( -5.046 5.046 -2.445) 7.544 16.652 ( -8.010 8.010 3.270) 11.791 18.288 ( 2.684 -2.684 2.830) 4.735 18.915 ( -6.568 6.568 -2.416) 9.597 19.901 ( 0.104 -0.104 -2.542) 2.547 20.124 ( -3.085 3.085 -2.376) 4.967======================= Grid point 39 (27/47) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.798 ( 15.377 -15.377 0.000) 21.746 3.672 ( 16.798 -16.798 0.000) 23.756 3.712 ( -2.778 2.778 0.000) 3.928 3.956 ( -2.615 2.615 0.000) 3.697 3.994 ( 6.067 -6.067 0.000) 8.580 4.541 ( -1.934 1.934 0.000) 2.735 4.901 ( 5.332 -5.332 0.000) 7.541 4.903 ( 3.686 -3.686 0.000) 5.213 5.329 ( 2.202 -2.202 0.000) 3.114 5.367 ( -10.823 10.823 0.000) 15.306 6.335 ( 6.508 -6.508 0.000) 9.204 6.345 ( 16.776 -16.776 0.000) 23.725 6.838 ( 10.279 -10.279 0.000) 14.536 7.528 ( 5.412 -5.412 0.000) 7.654 7.978 ( -19.619 19.619 0.000) 27.745 8.355 ( -17.362 17.362 0.000) 24.554 8.849 ( 2.098 -2.098 0.000) 2.967 9.864 ( 0.256 -0.256 0.000) 0.362 10.159 ( -10.230 10.230 0.000) 14.467 10.511 ( 7.611 -7.611 0.000) 10.763 10.720 ( 6.953 -6.953 0.000) 9.833 10.997 ( 7.821 -7.821 0.000) 11.060 11.211 ( -12.100 12.100 0.000) 17.112 11.478 ( -3.430 3.430 0.000) 4.850 11.858 ( 2.326 -2.326 0.000) 3.289 11.957 ( 3.779 -3.779 0.000) 5.344 13.413 ( 19.470 -19.470 0.000) 27.535 13.446 ( 8.365 -8.365 0.000) 11.829 14.376 ( 4.758 -4.758 0.000) 6.729 14.418 ( 13.593 -13.593 0.000) 19.224 14.514 ( -12.365 12.365 0.000) 17.487 15.168 ( 5.492 -5.492 0.000) 7.767 15.630 ( 0.652 -0.652 0.000) 0.923 16.070 ( 5.760 -5.760 0.000) 8.146 16.138 ( -1.917 1.917 0.000) 2.711 16.513 ( 2.981 -2.981 0.000) 4.216 16.750 ( -7.322 7.322 0.000) 10.355 16.866 ( -8.022 8.022 0.000) 11.344 18.199 ( 5.093 -5.093 0.000) 7.203 19.066 ( -5.815 5.815 0.000) 8.224 19.881 ( -0.595 0.595 0.000) 0.841 20.204 ( -4.106 4.106 0.000) 5.807======================= Grid point 46 (28/47) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.198 ( 0.000 -0.000 18.629) 18.629 3.198 ( 0.000 -0.000 18.629) 18.629 3.720 ( -0.000 0.000 -4.445) 4.445 3.720 ( -0.000 0.000 -4.445) 4.445 4.756 ( 0.000 -0.000 11.073) 11.073 4.838 ( 0.000 -0.000 16.720) 16.720 5.077 ( -0.000 0.000 -3.896) 3.896 5.077 ( -0.000 0.000 -3.896) 3.896 5.137 ( 0.000 -0.000 8.415) 8.415 5.581 ( -0.000 0.000 -13.438) 13.438 5.771 ( 0.000 -0.000 27.184) 27.184 6.570 ( 0.000 -0.000 27.621) 27.621 6.570 ( 0.000 -0.000 27.621) 27.621 6.901 ( -0.000 0.000 -12.445) 12.445 8.225 ( -0.000 0.000 -26.759) 26.759 8.225 ( -0.000 0.000 -26.759) 26.759 9.151 ( 0.000 -0.000 2.511) 2.511 9.811 ( 0.000 -0.000 4.201) 4.201 9.958 ( -0.000 0.000 -26.662) 26.662 10.035 ( -0.000 0.000 -5.227) 5.227 10.886 ( 0.000 -0.000 16.355) 16.355 10.886 ( 0.000 -0.000 16.355) 16.355 11.731 ( -0.000 0.000 -9.840) 9.840 11.731 ( -0.000 0.000 -9.840) 9.840 11.825 ( 0.000 -0.000 4.028) 4.028 11.825 ( 0.000 -0.000 4.028) 4.028 13.065 ( 0.000 -0.000 34.953) 34.953 13.895 ( 0.000 -0.000 24.151) 24.151 14.337 ( -0.000 0.000 -13.446) 13.446 14.942 ( -0.000 0.000 -18.687) 18.687 15.194 ( 0.000 -0.000 28.530) 28.530 15.194 ( 0.000 -0.000 28.530) 28.530 15.838 ( 0.000 -0.000 8.320) 8.320 15.899 ( 0.000 -0.000 7.500) 7.500 16.131 ( -0.000 0.000 -2.331) 2.331 16.131 ( -0.000 0.000 -2.331) 2.331 16.693 ( -0.000 0.000 -18.373) 18.373 16.693 ( -0.000 0.000 -18.373) 18.373 18.153 ( 0.000 -0.000 12.011) 12.011 18.726 ( -0.000 0.000 -10.812) 10.812 19.908 ( 0.000 -0.000 0.095) 0.095 20.136 ( -0.000 0.000 -7.790) 7.790======================= Grid point 47 (29/47) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.370 ( 1.730 -1.730 11.825) 12.076 3.480 ( -6.544 6.544 14.897) 17.538 3.649 ( 0.736 -0.736 -4.626) 4.741 3.730 ( -5.974 5.974 -6.248) 10.508 4.786 ( 13.149 -13.149 4.721) 19.185 4.861 ( 4.372 -4.372 11.071) 12.681 4.941 ( 5.012 -5.012 0.452) 7.102 5.113 ( 0.073 -0.073 8.175) 8.176 5.143 ( 0.497 -0.497 -8.089) 8.119 5.443 ( -1.762 1.762 -13.203) 13.436 6.199 ( -4.942 4.942 28.229) 29.081 6.769 ( -3.834 3.834 -17.393) 18.219 6.879 ( -0.644 0.644 21.907) 21.925 7.006 ( -9.480 9.480 23.490) 27.047 7.845 ( 6.131 -6.131 -22.524) 24.135 7.920 ( -0.088 0.088 -23.403) 23.404 9.215 ( 1.755 -1.755 10.818) 11.099 9.668 ( -1.667 1.667 -22.828) 22.949 9.889 ( -0.803 0.803 2.933) 3.145 10.037 ( -6.537 6.537 -3.221) 9.790 11.003 ( 4.736 -4.736 12.528) 14.206 11.090 ( -2.207 2.207 12.380) 12.767 11.569 ( 3.678 -3.678 -9.519) 10.848 11.570 ( 3.691 -3.691 -9.182) 10.562 11.867 ( -0.372 0.372 2.126) 2.191 11.894 ( -2.432 2.432 2.159) 4.060 13.492 ( -1.801 1.801 30.686) 30.792 14.125 ( -0.275 0.275 -20.351) 20.355 14.155 ( 2.334 -2.334 22.311) 22.554 14.670 ( 2.806 -2.806 -19.392) 19.793 15.359 ( 10.972 -10.972 19.504) 24.924 15.519 ( -0.072 0.072 23.763) 23.763 15.724 ( 10.865 -10.865 0.362) 15.370 16.057 ( -5.444 5.444 5.908) 9.705 16.108 ( -1.666 1.666 -7.120) 7.499 16.263 ( -8.799 8.799 1.127) 12.494 16.489 ( -0.387 0.387 -12.837) 12.849 16.506 ( -1.674 1.674 -13.993) 14.192 18.321 ( -1.178 1.178 11.844) 11.961 18.630 ( -3.395 3.395 -11.420) 12.388 19.922 ( 0.237 -0.237 2.515) 2.537 20.047 ( -0.227 0.227 -6.829) 6.836======================= Grid point 48 (30/47) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.339 ( 6.695 -6.695 0.000) 9.469 3.625 ( -0.916 0.916 0.000) 1.295 3.758 ( -4.996 4.996 0.000) 7.066 3.880 ( -10.417 10.417 0.000) 14.732 4.477 ( 13.679 -13.679 0.000) 19.345 4.689 ( 9.411 -9.411 0.000) 13.309 4.993 ( -0.611 0.611 0.000) 0.864 5.006 ( 1.345 -1.345 0.000) 1.903 5.135 ( 3.790 -3.790 0.000) 5.360 5.378 ( -0.738 0.738 0.000) 1.044 6.531 ( -2.530 2.530 0.000) 3.578 6.643 ( 1.988 -1.988 0.000) 2.811 7.159 ( -11.389 11.389 0.000) 16.107 7.465 ( 11.817 -11.817 0.000) 16.711 7.511 ( -16.243 16.243 0.000) 22.972 7.707 ( 2.216 -2.216 0.000) 3.133 9.182 ( 8.189 -8.189 0.000) 11.581 9.642 ( -9.097 9.097 0.000) 12.865 9.893 ( 0.786 -0.786 0.000) 1.111 10.281 ( -13.698 13.698 0.000) 19.372 10.939 ( 7.804 -7.804 0.000) 11.036 11.267 ( -4.460 4.460 0.000) 6.307 11.349 ( 7.700 -7.700 0.000) 10.889 11.372 ( 6.838 -6.838 0.000) 9.670 11.890 ( -0.327 0.327 0.000) 0.463 11.974 ( -2.602 2.602 0.000) 3.680 13.739 ( 3.852 -3.852 0.000) 5.448 14.008 ( -7.415 7.415 0.000) 10.486 14.176 ( 11.341 -11.341 0.000) 16.039 14.475 ( -0.143 0.143 0.000) 0.202 15.142 ( 15.632 -15.632 0.000) 22.107 15.479 ( 8.584 -8.584 0.000) 12.140 15.685 ( 0.982 -0.982 0.000) 1.389 16.055 ( -1.358 1.358 0.000) 1.921 16.193 ( -1.369 1.369 0.000) 1.936 16.461 ( -5.934 5.934 0.000) 8.392 16.471 ( -3.719 3.719 0.000) 5.259 16.503 ( -5.796 5.796 0.000) 8.197 18.383 ( 2.625 -2.625 0.000) 3.712 18.700 ( -8.452 8.452 0.000) 11.953 19.918 ( 1.685 -1.685 0.000) 2.383 20.034 ( -2.582 2.582 0.000) 3.652======================= Grid point 60 (31/47) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.486 ( -0.000 0.000 -0.000) 0.000 3.486 ( -0.000 0.000 -0.000) 0.000 3.607 ( 0.000 -0.000 0.000) 0.000 3.607 ( 0.000 -0.000 0.000) 0.000 5.024 ( 0.000 -0.000 0.000) 0.000 5.024 ( 0.000 -0.000 0.000) 0.000 5.040 ( -0.000 0.000 -10.752) 10.752 5.040 ( 0.000 -0.000 10.752) 10.752 5.230 ( -0.000 0.000 -15.726) 15.726 5.230 ( 0.000 -0.000 15.726) 15.726 6.454 ( -0.000 0.000 -24.831) 24.831 6.454 ( 0.000 -0.000 24.831) 24.831 7.049 ( -0.000 0.000 -0.000) 0.000 7.049 ( -0.000 0.000 -0.000) 0.000 7.757 ( 0.000 -0.000 0.000) 0.000 7.757 ( 0.000 -0.000 0.000) 0.000 9.403 ( -0.000 0.000 -18.083) 18.083 9.403 ( 0.000 -0.000 18.083) 18.083 9.917 ( -0.000 0.000 -4.636) 4.636 9.917 ( 0.000 -0.000 4.636) 4.636 11.143 ( -0.000 0.000 -0.000) 0.000 11.143 ( -0.000 0.000 -0.000) 0.000 11.553 ( 0.000 -0.000 0.000) 0.000 11.553 ( 0.000 -0.000 0.000) 0.000 11.875 ( 0.000 -0.000 0.000) 0.000 11.875 ( 0.000 -0.000 0.000) 0.000 13.827 ( -0.000 0.000 -27.661) 27.661 13.827 ( 0.000 -0.000 27.661) 27.661 14.452 ( -0.000 0.000 -22.076) 22.076 14.452 ( 0.000 -0.000 22.076) 22.076 15.703 ( -0.000 0.000 -0.000) 0.000 15.703 ( -0.000 0.000 -0.000) 0.000 15.976 ( -0.000 0.000 -1.624) 1.624 15.976 ( 0.000 -0.000 1.624) 1.624 16.021 ( 0.000 -0.000 0.000) 0.000 16.021 ( 0.000 -0.000 0.000) 0.000 16.392 ( -0.000 0.000 -0.000) 0.000 16.392 ( -0.000 0.000 -0.000) 0.000 18.448 ( -0.000 0.000 -12.255) 12.255 18.448 ( 0.000 -0.000 12.255) 12.255 19.972 ( -0.000 0.000 -5.210) 5.210 19.972 ( 0.000 -0.000 5.210) 5.210======================= Grid point 132 (32/47) =======================q-point: ( 0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( 0.000 -2.107 35.091) 35.154 2.118 ( 0.000 18.375 31.015) 36.050 3.475 ( 0.000 26.666 42.723) 50.362 3.846 ( 0.000 0.125 6.123) 6.124 3.861 ( 0.000 1.361 0.061) 1.362 4.077 ( 0.000 1.283 6.935) 7.053 4.682 ( -0.000 0.179 -10.520) 10.522 5.076 ( -0.000 -14.269 -1.603) 14.359 5.185 ( 0.000 -1.578 5.369) 5.596 5.309 ( 0.000 4.014 2.059) 4.511 5.373 ( 0.000 0.826 13.003) 13.029 5.744 ( 0.000 17.550 15.550) 23.448 6.261 ( 0.000 7.636 -5.738) 9.552 6.971 ( 0.000 5.737 11.219) 12.601 9.203 ( -0.000 -8.933 -16.077) 18.392 9.246 ( -0.000 -5.168 -14.886) 15.758 9.413 ( -0.000 -10.034 -11.036) 14.915 9.756 ( 0.000 9.068 2.578) 9.428 9.941 ( 0.000 -4.661 8.251) 9.477 10.065 ( 0.000 2.603 16.557) 16.760 10.502 ( 0.000 10.143 -3.552) 10.747 11.105 ( -0.000 -7.134 -18.666) 19.982 11.350 ( 0.000 1.189 24.965) 24.994 11.572 ( 0.000 0.316 6.897) 6.904 11.584 ( 0.000 3.525 5.573) 6.594 12.001 ( -0.000 -5.273 -5.496) 7.616 12.212 ( 0.000 11.384 0.709) 11.406 12.794 ( 0.000 3.387 19.999) 20.283 13.856 ( 0.000 -4.998 16.384) 17.129 13.929 ( 0.000 0.906 14.298) 14.327 14.240 ( 0.000 11.733 18.168) 21.627 15.489 ( 0.000 7.443 10.409) 12.797 15.544 ( -0.000 -7.607 -10.563) 13.017 15.716 ( -0.000 -2.046 -3.951) 4.449 16.233 ( -0.000 0.555 -1.871) 1.951 16.261 ( 0.000 3.054 -0.051) 3.054 17.240 ( -0.000 -5.151 -6.223) 8.079 17.289 ( -0.000 -2.261 -6.264) 6.660 17.746 ( 0.000 6.146 7.458) 9.663 19.214 ( -0.000 4.005 -5.651) 6.926 20.016 ( -0.000 -1.509 -3.165) 3.507 20.410 ( -0.000 -0.636 -2.850) 2.920======================= Grid point 133 (33/47) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.195 ( -5.420 1.241 30.627) 31.127 2.639 ( 8.170 19.165 26.580) 33.772 3.785 ( 5.398 0.934 0.549) 5.506 3.867 ( 0.033 -1.437 0.609) 1.561 4.011 ( 5.504 -5.863 6.887) 10.587 4.438 ( -8.681 18.787 26.477) 33.606 4.635 ( -4.512 4.143 -5.227) 8.053 4.903 ( -1.095 -11.079 -1.211) 11.199 5.259 ( -4.023 1.495 3.187) 5.346 5.409 ( 5.109 9.740 9.425) 14.485 5.595 ( -7.751 0.492 11.316) 13.725 6.083 ( 6.536 14.387 13.648) 20.880 6.405 ( -16.309 7.215 1.935) 17.938 7.154 ( 1.587 7.886 6.667) 10.447 8.803 ( 7.315 -13.761 -21.256) 26.357 8.972 ( 0.007 -6.383 -17.814) 18.924 9.142 ( 3.333 -10.713 -8.388) 14.009 9.858 ( 5.760 5.040 2.672) 8.107 9.994 ( -1.391 -3.119 8.454) 9.118 10.287 ( 1.168 7.051 13.137) 14.955 10.685 ( -11.837 10.244 -0.296) 15.657 10.787 ( 0.170 -6.284 -18.056) 19.119 11.609 ( 1.033 -3.574 14.365) 14.839 11.644 ( 0.080 2.552 7.112) 7.557 11.700 ( 1.140 4.030 6.809) 7.994 11.825 ( 0.243 -9.298 -8.284) 12.455 12.471 ( -1.926 17.639 10.070) 20.403 13.065 ( 2.074 2.397 20.104) 20.353 14.005 ( 1.096 0.133 15.213) 15.253 14.159 ( -6.492 -0.800 14.900) 16.272 14.537 ( 7.141 9.961 15.958) 20.121 15.288 ( 0.877 -10.088 -12.118) 15.792 15.607 ( 6.854 -1.901 -3.860) 8.093 15.741 ( -4.748 7.565 10.331) 13.656 16.246 ( -5.167 0.346 -0.854) 5.248 16.333 ( -2.247 4.922 1.930) 5.745 17.079 ( 1.020 -5.832 -8.415) 10.289 17.147 ( 3.204 -3.195 -8.558) 9.681 17.931 ( -2.819 6.160 7.571) 10.160 19.181 ( 0.564 2.016 -6.407) 6.740 19.975 ( -2.624 -0.895 -2.925) 4.030 20.355 ( 0.090 -1.246 -4.345) 4.521======================= Grid point 134 (34/47) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.620 ( -4.614 1.882 25.208) 25.696 3.009 ( 13.460 15.260 21.125) 29.331 3.690 ( 8.089 -0.709 -2.352) 8.454 3.796 ( 6.738 -4.834 1.816) 8.489 3.895 ( 10.177 -6.381 7.634) 14.233 4.731 ( -5.254 4.507 -0.171) 6.924 4.793 ( -3.520 -2.758 -0.942) 4.571 4.857 ( -2.798 1.620 4.042) 5.176 5.394 ( -8.292 6.727 -1.799) 10.828 5.638 ( -0.208 3.587 11.350) 11.905 5.753 ( -1.678 2.479 2.689) 4.024 6.445 ( -10.190 15.380 19.406) 26.777 6.778 ( -14.165 6.537 10.543) 18.829 7.256 ( 5.764 6.438 1.776) 8.822 8.216 ( 14.069 -16.200 -22.513) 31.100 8.697 ( -3.048 -5.796 -17.211) 18.415 8.914 ( 3.442 -7.222 -3.512) 8.737 9.849 ( 5.239 0.577 3.247) 6.191 10.044 ( 6.986 -1.532 9.789) 12.123 10.503 ( -4.681 -0.770 -10.724) 11.727 10.560 ( -1.707 6.231 4.106) 7.655 10.997 ( -14.112 11.671 -0.116) 18.313 11.544 ( 0.304 -11.119 -7.856) 13.618 11.644 ( -0.668 -7.150 -0.096) 7.182 11.756 ( 2.458 3.059 5.052) 6.396 11.818 ( 1.993 2.276 7.381) 7.976 12.855 ( 1.698 16.538 15.932) 23.026 13.247 ( 8.026 -1.507 17.944) 19.714 14.188 ( 0.981 4.034 12.243) 12.928 14.378 ( -4.903 -0.720 10.440) 11.557 14.659 ( 6.630 -0.585 5.669) 8.743 15.070 ( 0.347 -3.416 -3.298) 4.762 15.410 ( 12.671 -2.797 -4.113) 13.612 15.988 ( -3.769 5.124 7.587) 9.901 16.352 ( -10.225 1.408 0.506) 10.334 16.478 ( -4.598 6.062 4.157) 8.669 16.883 ( 1.784 -5.368 -9.643) 11.180 16.941 ( 4.879 -4.312 -9.507) 11.523 18.121 ( -3.145 4.596 6.064) 8.233 19.092 ( 2.195 -0.759 -5.857) 6.301 19.995 ( -6.000 0.728 -2.696) 6.618 20.279 ( -0.187 -1.560 -5.130) 5.365======================= Grid point 135 (35/47) =======================q-point: (-0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.855 ( 9.844 0.000 9.844) 13.921 3.142 ( 16.012 -0.000 16.013) 22.645 3.612 ( 5.031 0.000 5.031) 7.114 3.695 ( 5.311 0.000 5.311) 7.511 3.849 ( 8.979 0.000 8.979) 12.699 4.773 ( -1.818 0.000 -1.818) 2.570 4.806 ( -0.610 -0.000 -0.610) 0.863 4.896 ( -0.425 0.000 -0.425) 0.601 5.512 ( -7.579 0.000 -7.579) 10.718 5.664 ( -6.943 0.000 -6.943) 9.819 5.820 ( 8.231 0.000 8.231) 11.640 6.874 ( 3.050 -0.000 3.050) 4.313 7.080 ( 0.166 -0.000 0.166) 0.235 7.174 ( 2.224 0.000 2.224) 3.145 7.768 ( -1.233 0.000 -1.233) 1.743 8.561 ( -10.990 0.000 -10.990) 15.542 8.827 ( 1.534 0.000 1.534) 2.169 9.840 ( 4.122 0.000 4.122) 5.830 10.047 ( 8.965 -0.000 8.965) 12.679 10.415 ( -9.224 0.000 -9.224) 13.044 10.705 ( 3.469 -0.000 3.469) 4.905 11.269 ( -7.393 -0.000 -7.393) 10.456 11.296 ( -7.968 0.000 -7.968) 11.269 11.602 ( 0.183 0.000 0.183) 0.258 11.790 ( 3.375 0.000 3.375) 4.772 11.864 ( 4.925 0.000 4.925) 6.965 13.087 ( 9.726 -0.000 9.726) 13.755 13.269 ( 14.938 0.000 14.938) 21.125 14.310 ( 8.164 0.000 8.164) 11.546 14.520 ( -0.620 -0.000 -0.620) 0.878 14.532 ( -0.832 0.000 -0.832) 1.177 15.153 ( 4.800 0.000 4.800) 6.789 15.186 ( 4.907 -0.000 4.907) 6.939 16.093 ( 1.922 0.000 1.922) 2.719 16.464 ( -5.958 0.000 -5.958) 8.425 16.637 ( 0.544 0.000 0.544) 0.770 16.743 ( -3.474 0.000 -3.474) 4.913 16.758 ( -3.013 -0.000 -3.013) 4.261 18.215 ( 1.126 0.000 1.126) 1.593 19.025 ( -1.320 -0.000 -1.320) 1.867 20.033 ( -5.123 0.000 -5.123) 7.246 20.229 ( -2.681 0.000 -2.681) 3.791======================= Grid point 144 (36/47) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( 0.000 -3.774 31.110) 31.338 2.806 ( 0.000 13.256 25.548) 28.782 3.810 ( 0.000 1.826 -0.627) 1.931 3.844 ( 0.000 2.136 -1.239) 2.469 4.280 ( 0.000 -10.664 13.377) 17.107 4.544 ( 0.000 10.718 30.653) 32.472 4.559 ( -0.000 -0.965 0.600) 1.136 5.004 ( -0.000 -11.720 -4.344) 12.499 5.263 ( 0.000 1.897 0.829) 2.070 5.455 ( 0.000 8.963 12.463) 15.351 5.698 ( 0.000 -4.815 7.447) 8.868 6.182 ( 0.000 8.435 5.138) 9.876 6.189 ( 0.000 16.795 21.298) 27.123 7.121 ( 0.000 6.258 0.867) 6.318 8.725 ( -0.000 -9.326 -23.242) 25.043 8.783 ( -0.000 -4.512 -23.074) 23.511 9.170 ( -0.000 -6.772 -7.889) 10.397 9.828 ( 0.000 8.952 3.326) 9.550 10.114 ( -0.000 -5.469 3.392) 6.436 10.476 ( 0.000 0.618 10.427) 10.445 10.508 ( 0.000 5.447 6.479) 8.465 10.600 ( -0.000 -0.632 -16.338) 16.350 11.709 ( 0.000 1.653 7.317) 7.502 11.736 ( 0.000 3.301 6.370) 7.175 11.821 ( -0.000 -6.712 3.959) 7.793 11.831 ( -0.000 -8.470 -8.675) 12.124 12.434 ( 0.000 15.695 23.417) 28.190 13.319 ( 0.000 0.726 23.120) 23.131 14.288 ( 0.000 -3.901 12.018) 12.635 14.358 ( 0.000 -9.461 24.706) 26.456 14.684 ( 0.000 8.099 18.783) 20.455 15.250 ( -0.000 -7.571 -13.533) 15.507 15.640 ( -0.000 -2.657 -1.421) 3.013 15.755 ( 0.000 6.380 11.217) 12.904 16.190 ( -0.000 0.778 -1.564) 1.747 16.270 ( 0.000 6.261 1.105) 6.357 17.025 ( -0.000 -4.260 -12.044) 12.775 17.067 ( -0.000 -1.313 -12.395) 12.464 17.949 ( 0.000 4.875 9.549) 10.721 19.037 ( -0.000 5.064 -8.897) 10.237 19.939 ( -0.000 -0.969 -2.837) 2.998 20.304 ( -0.000 -0.555 -6.071) 6.096======================= Grid point 145 (37/47) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.913 ( -1.499 -1.407 27.402) 27.479 3.209 ( 5.021 12.672 20.258) 24.417 3.752 ( 7.485 2.033 -2.354) 8.105 3.901 ( -2.367 -0.049 1.680) 2.903 4.234 ( 8.239 -11.851 11.324) 18.346 4.605 ( -3.517 2.485 2.710) 5.088 4.798 ( 0.368 -3.409 0.584) 3.478 4.886 ( -4.291 -4.579 3.740) 7.306 5.277 ( -1.368 0.725 -2.499) 2.939 5.660 ( -4.199 -6.052 -6.631) 9.911 5.833 ( 6.954 16.963 23.360) 29.695 6.435 ( -5.971 8.027 20.457) 22.773 6.692 ( -10.897 10.566 18.351) 23.815 7.197 ( 1.533 9.440 -3.211) 10.089 8.239 ( 9.319 -12.313 -25.147) 29.510 8.467 ( -4.276 -4.947 -23.860) 24.740 9.017 ( 3.284 -6.186 -0.364) 7.013 9.927 ( 6.861 6.267 2.674) 9.669 10.179 ( -7.519 -3.108 2.066) 8.394 10.269 ( -4.688 0.187 -18.145) 18.742 10.573 ( 7.730 5.527 8.633) 12.838 10.832 ( -7.061 4.924 12.400) 15.096 11.570 ( -0.303 -13.426 -11.502) 17.682 11.725 ( 2.123 -4.805 -2.635) 5.877 11.814 ( 2.115 2.617 5.064) 6.080 11.869 ( -1.076 3.459 5.770) 6.812 12.925 ( -0.901 13.082 25.822) 28.961 13.571 ( 3.533 -1.333 21.314) 21.646 14.321 ( 2.166 -1.084 4.181) 4.831 14.563 ( -1.381 -7.959 20.646) 22.170 14.816 ( 4.130 -7.976 -1.845) 9.169 15.098 ( 1.515 2.295 6.994) 7.515 15.534 ( 9.303 -2.645 -1.905) 9.857 15.981 ( -3.873 5.167 9.167) 11.213 16.224 ( -7.366 0.460 -1.488) 7.529 16.400 ( -2.940 7.286 3.810) 8.731 16.815 ( 0.822 -3.804 -13.630) 14.174 16.882 ( 1.956 -1.276 -13.109) 13.315 18.131 ( -1.215 4.396 9.335) 10.389 18.987 ( -0.984 3.627 -9.569) 10.281 19.915 ( -1.971 -0.201 -1.640) 2.572 20.217 ( -0.237 -0.723 -6.908) 6.949======================= Grid point 146 (38/47) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.132 ( 11.384 0.083 13.089) 17.348 3.452 ( 2.704 0.040 16.167) 16.392 3.712 ( 5.718 6.640 5.249) 10.215 3.885 ( 5.552 -6.410 5.116) 9.904 4.120 ( 11.073 -6.493 8.830) 15.580 4.690 ( -1.332 2.247 -5.829) 6.387 4.782 ( -7.154 -2.979 3.043) 8.325 4.912 ( 1.021 -1.340 2.257) 2.816 5.277 ( -5.819 4.284 -7.697) 10.557 5.522 ( -5.824 -6.443 -11.880) 14.716 6.106 ( 12.707 4.222 20.497) 24.483 6.895 ( -1.665 10.342 11.799) 15.778 7.072 ( -8.322 1.768 7.507) 11.347 7.222 ( 1.257 0.788 2.556) 2.955 7.725 ( 4.823 -4.560 -15.517) 16.877 8.240 ( -11.115 -0.717 -20.256) 23.117 8.935 ( 6.804 -3.102 4.988) 8.989 9.929 ( 7.044 4.186 2.656) 8.613 10.063 ( -8.438 0.837 -14.430) 16.737 10.354 ( -2.900 -6.564 8.722) 11.294 10.728 ( 0.274 13.150 5.566) 14.282 11.055 ( -2.749 2.638 5.734) 6.884 11.262 ( -2.664 -14.918 -13.005) 19.969 11.597 ( 3.756 0.324 -5.395) 6.582 11.865 ( 2.564 1.205 3.839) 4.771 11.958 ( 1.211 0.717 4.164) 4.396 13.312 ( 3.836 4.340 19.873) 20.700 13.666 ( 12.510 -5.336 15.783) 20.835 14.348 ( -4.435 4.777 -3.392) 7.348 14.562 ( 1.095 -9.592 -8.990) 13.192 14.643 ( 10.071 -5.507 13.313) 17.578 15.299 ( -0.265 1.957 17.200) 17.313 15.342 ( 12.838 -2.401 -0.347) 13.066 16.135 ( -0.236 1.023 4.097) 4.229 16.294 ( -7.863 0.364 -7.271) 10.716 16.587 ( -6.416 4.773 3.073) 8.567 16.643 ( -2.625 0.649 -7.266) 7.753 16.698 ( 2.331 -1.581 -9.388) 9.801 18.264 ( 2.101 1.285 5.676) 6.187 18.945 ( -3.957 2.157 -5.777) 7.327 19.928 ( -2.457 0.504 -2.567) 3.589 20.151 ( -2.490 0.298 -4.805) 5.420======================= Grid point 147 (39/47) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.934 ( 24.327 -3.837 0.028) 24.628 3.534 ( 7.716 -12.263 11.259) 18.349 3.780 ( 7.746 1.239 5.781) 9.744 3.861 ( -1.682 0.458 7.247) 7.453 4.047 ( 10.229 2.119 5.621) 11.862 4.631 ( 0.376 3.038 -8.376) 8.918 4.794 ( -2.936 -7.651 1.052) 8.262 4.903 ( 2.140 -2.228 -0.047) 3.090 5.326 ( -4.899 -2.237 -4.855) 7.251 5.452 ( -7.162 9.224 -8.059) 14.189 6.150 ( 16.050 -7.405 18.748) 25.767 6.663 ( 19.564 -10.491 -21.512) 30.912 6.876 ( 11.001 -6.143 -1.923) 12.746 7.418 ( -2.133 -7.116 7.735) 10.724 7.905 ( -20.256 14.959 6.761) 26.072 8.313 ( -21.154 8.076 -8.057) 24.034 8.894 ( 5.573 2.399 2.680) 6.632 9.933 ( 6.534 4.949 2.622) 8.606 10.124 ( -12.386 3.662 -3.442) 13.367 10.344 ( -1.072 -9.894 4.105) 10.765 10.791 ( 10.923 -5.581 4.804) 13.173 10.987 ( 1.883 -10.141 -11.191) 15.219 11.221 ( -12.788 13.170 -1.562) 18.423 11.575 ( 1.858 7.291 -1.301) 7.636 11.865 ( 3.730 -1.118 2.015) 4.384 11.948 ( 4.162 -2.939 1.904) 5.439 13.290 ( 13.787 -15.790 5.406) 21.648 13.562 ( 18.654 -1.746 7.670) 20.244 14.374 ( 1.788 -4.926 -2.106) 5.648 14.503 ( 17.800 -3.353 1.877) 18.210 14.539 ( -9.554 12.021 -0.750) 15.374 15.184 ( 10.357 -3.497 2.875) 11.303 15.517 ( -1.978 -0.370 13.031) 13.185 16.092 ( 5.753 -4.039 -1.623) 7.214 16.217 ( -1.777 0.676 -10.838) 11.003 16.534 ( 3.260 -3.769 -3.959) 6.365 16.717 ( -9.651 4.347 -0.027) 10.585 16.814 ( -10.105 4.817 2.844) 11.550 18.225 ( 6.825 -3.126 0.041) 7.507 19.017 ( -8.071 1.523 0.238) 8.217 19.907 ( -0.927 0.419 -3.781) 3.915 20.186 ( -5.611 1.961 -0.914) 6.013======================= Grid point 148 (40/47) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.558 ( 28.318 -4.225 -0.000) 28.631 3.213 ( 20.413 -19.384 -0.000) 28.150 3.823 ( 0.775 4.158 -0.000) 4.230 3.884 ( 1.028 -3.509 0.000) 3.657 4.057 ( 6.109 6.399 -0.000) 8.847 4.594 ( -2.129 -1.390 0.000) 2.542 4.771 ( 10.656 -7.489 -0.000) 13.024 4.784 ( -1.596 2.406 -0.000) 2.887 5.274 ( 1.776 -1.253 -0.000) 2.173 5.581 ( 0.375 6.374 -0.000) 6.385 5.861 ( 21.932 -21.195 -0.000) 30.500 6.274 ( 5.943 -0.845 -0.000) 6.003 6.574 ( 15.812 -13.635 -0.000) 20.879 7.333 ( 2.800 -9.949 0.000) 10.335 8.414 ( -22.134 16.167 0.000) 27.410 8.639 ( -22.083 7.588 0.000) 23.350 8.961 ( -2.604 9.356 -0.000) 9.712 9.948 ( 6.223 6.601 -0.000) 9.072 10.111 ( 2.717 -12.966 0.000) 13.248 10.439 ( -14.253 3.649 0.000) 14.713 10.618 ( 13.956 -2.495 -0.000) 14.177 10.730 ( -0.211 -11.941 0.000) 11.943 11.548 ( -12.727 13.995 -0.000) 18.917 11.629 ( 4.478 7.623 -0.000) 8.841 11.791 ( 6.625 -3.202 -0.000) 7.358 11.846 ( 6.023 -5.024 -0.000) 7.843 12.883 ( 17.211 -21.258 0.000) 27.352 13.351 ( 19.780 -2.221 -0.000) 19.904 14.237 ( 19.781 -1.006 -0.000) 19.807 14.270 ( 8.246 -2.506 -0.000) 8.618 14.765 ( 0.635 5.062 -0.000) 5.102 15.090 ( -1.153 1.198 -0.000) 1.662 15.615 ( -2.009 -0.177 0.000) 2.017 15.916 ( 8.973 -6.796 -0.000) 11.256 16.182 ( -1.544 1.429 0.000) 2.104 16.413 ( 3.573 -5.226 0.000) 6.331 16.904 ( -10.080 5.693 0.000) 11.577 17.010 ( -10.401 3.906 0.000) 11.111 18.078 ( 7.822 -5.333 -0.000) 9.467 19.124 ( -7.773 -1.031 0.000) 7.841 19.908 ( -1.925 1.445 0.000) 2.407 20.276 ( -5.600 1.937 0.000) 5.925======================= Grid point 155 (41/47) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.218 ( 0.000 1.140 22.251) 22.280 3.313 ( 0.000 8.950 16.449) 18.726 3.748 ( -0.000 2.546 -4.023) 4.761 3.794 ( 0.000 5.242 -3.476) 6.290 4.598 ( -0.000 -14.317 11.759) 18.527 4.701 ( 0.000 -4.012 10.128) 10.894 4.887 ( -0.000 -11.305 -4.652) 12.224 4.971 ( 0.000 -3.898 8.876) 9.694 5.228 ( -0.000 0.072 -5.059) 5.059 5.573 ( -0.000 -3.261 -12.469) 12.888 5.975 ( 0.000 16.649 28.100) 32.662 6.627 ( 0.000 3.037 25.602) 25.781 6.737 ( 0.000 10.793 23.540) 25.897 7.006 ( -0.000 9.033 -10.350) 13.737 8.127 ( -0.000 -7.886 -25.576) 26.764 8.171 ( -0.000 -4.246 -27.085) 27.416 9.116 ( 0.000 -2.723 4.632) 5.374 9.910 ( 0.000 7.301 2.009) 7.572 9.962 ( -0.000 0.897 -23.801) 23.818 10.095 ( 0.000 4.084 -3.192) 5.183 10.793 ( 0.000 -6.274 14.699) 15.982 10.932 ( 0.000 3.587 16.144) 16.538 11.586 ( -0.000 -11.522 -10.853) 15.829 11.710 ( -0.000 -1.805 -9.005) 9.184 11.857 ( 0.000 2.438 4.200) 4.856 11.868 ( 0.000 3.344 3.899) 5.137 13.149 ( 0.000 6.689 31.685) 32.383 13.873 ( 0.000 -1.728 22.719) 22.785 14.309 ( -0.000 -1.794 -10.881) 11.028 14.835 ( -0.000 -8.532 -15.635) 17.811 14.984 ( 0.000 -12.425 25.867) 28.697 15.256 ( 0.000 3.757 22.628) 22.938 15.654 ( -0.000 -8.111 1.165) 8.194 16.001 ( 0.000 5.394 9.135) 10.609 16.143 ( -0.000 0.448 -3.565) 3.593 16.323 ( 0.000 9.716 3.121) 10.205 16.668 ( -0.000 -1.874 -17.053) 17.155 16.713 ( -0.000 1.483 -15.835) 15.904 18.204 ( 0.000 3.722 11.729) 12.306 18.793 ( -0.000 4.657 -11.383) 12.299 19.903 ( -0.000 -0.368 0.350) 0.508 20.133 ( -0.000 -0.323 -7.667) 7.674======================= Grid point 156 (42/47) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.401 ( 12.255 3.524 10.875) 16.759 3.604 ( -2.588 1.971 11.681) 12.126 3.706 ( 0.992 6.121 0.427) 6.216 3.897 ( -8.775 5.813 -3.536) 11.104 4.457 ( 11.907 -11.793 5.105) 17.518 4.672 ( 2.380 -6.826 -0.805) 7.273 4.833 ( -2.566 -4.368 9.011) 10.337 5.018 ( 0.532 -6.313 6.301) 8.936 5.124 ( -0.582 -0.046 -8.539) 8.559 5.382 ( -5.637 -6.670 -13.036) 15.691 6.433 ( 9.061 11.911 24.147) 28.409 6.917 ( 9.813 8.112 -7.814) 14.939 6.998 ( -10.380 6.911 17.401) 21.408 7.234 ( -13.106 6.752 19.257) 24.253 7.651 ( 8.996 -8.629 -21.970) 25.260 7.866 ( -7.897 -3.873 -24.984) 26.487 9.156 ( 7.570 -2.543 10.485) 13.180 9.722 ( -8.073 2.167 -19.001) 20.759 9.979 ( 8.124 6.546 1.109) 10.492 10.259 ( -13.863 9.557 0.407) 16.843 10.839 ( 5.082 -6.835 12.251) 14.921 11.136 ( -2.403 0.376 5.438) 5.957 11.310 ( 2.146 -13.141 -3.663) 13.809 11.546 ( 3.994 -0.282 -10.647) 11.375 11.908 ( 2.107 2.482 2.205) 3.932 11.966 ( -2.045 2.917 2.097) 4.134 13.564 ( 1.586 3.716 24.887) 25.213 14.050 ( 6.894 -5.867 17.341) 19.562 14.146 ( -3.191 1.850 -15.487) 15.920 14.533 ( -0.733 -8.307 -14.420) 16.658 15.060 ( 10.648 -10.469 16.490) 22.246 15.443 ( 1.090 -5.520 1.159) 5.745 15.578 ( 7.601 -0.254 15.983) 17.700 16.098 ( -6.339 -0.477 -10.089) 11.925 16.174 ( -1.007 2.203 6.268) 6.719 16.478 ( -3.432 -0.517 -11.346) 11.865 16.493 ( -3.473 7.972 2.457) 9.036 16.594 ( 0.042 3.695 -8.141) 8.940 18.370 ( 3.546 2.420 9.499) 10.425 18.743 ( -6.079 4.723 -9.600) 12.305 19.914 ( 0.772 -0.323 1.596) 1.802 20.055 ( -2.095 0.317 -5.608) 5.995======================= Grid point 157 (43/47) =======================q-point: (-0.30 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.251 ( 21.221 -1.441 -0.000) 21.270 3.671 ( 0.606 1.386 -0.000) 1.513 3.856 ( -5.119 2.356 0.000) 5.635 3.963 ( 2.763 -3.350 0.000) 4.343 4.231 ( 12.443 -5.018 -0.000) 13.417 4.569 ( 4.124 0.777 -0.000) 4.197 4.878 ( -5.269 -11.110 0.000) 12.296 4.955 ( 0.840 -2.527 0.000) 2.663 5.154 ( -5.823 8.065 -0.000) 9.948 5.298 ( -6.053 -4.891 0.000) 7.782 6.637 ( 18.044 1.318 -0.000) 18.092 6.643 ( 10.868 1.974 -0.000) 11.046 7.144 ( 14.038 -12.790 -0.000) 18.991 7.480 ( -17.226 8.929 0.000) 19.403 7.594 ( -3.918 -2.345 0.000) 4.567 7.846 ( -23.707 10.895 0.000) 26.091 9.043 ( 12.875 -2.946 -0.000) 13.207 9.826 ( -16.380 5.991 0.000) 17.441 9.964 ( 7.765 6.175 -0.000) 9.921 10.493 ( -8.903 -5.023 0.000) 10.222 10.843 ( 1.633 8.526 -0.000) 8.681 11.025 ( -3.792 -14.660 0.000) 15.142 11.178 ( 9.837 -5.903 -0.000) 11.472 11.483 ( 1.067 7.498 -0.000) 7.573 11.915 ( 2.718 1.137 -0.000) 2.946 12.009 ( 0.399 -0.181 -0.000) 0.438 13.625 ( 10.066 -7.407 -0.000) 12.497 13.903 ( 17.352 -8.801 -0.000) 19.456 14.213 ( -12.437 9.283 0.000) 15.519 14.415 ( -3.102 -3.137 0.000) 4.412 14.838 ( 19.791 -8.296 -0.000) 21.459 15.344 ( 7.164 -2.043 -0.000) 7.450 15.638 ( 1.554 -3.307 0.000) 3.654 16.082 ( -4.168 1.710 0.000) 4.505 16.179 ( 3.605 -2.264 -0.000) 4.257 16.512 ( -6.858 1.673 0.000) 7.059 16.588 ( -2.201 2.261 -0.000) 3.156 16.662 ( -7.346 5.575 0.000) 9.222 18.348 ( 7.942 -1.182 -0.000) 8.030 18.861 ( -10.740 4.288 0.000) 11.565 19.893 ( 1.785 -0.429 -0.000) 1.836 20.087 ( -5.318 1.808 0.000) 5.617======================= Grid point 166 (44/47) =======================q-point: (-0.40 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.578 ( 0.000 6.818 -0.263) 6.823 3.578 ( 0.000 6.818 0.263) 6.823 3.653 ( 0.000 3.459 -4.105) 5.368 3.653 ( 0.000 3.459 4.105) 5.368 4.770 ( 0.000 -13.725 -3.141) 14.079 4.770 ( 0.000 -13.725 3.141) 14.079 5.008 ( -0.000 -2.605 -12.056) 12.335 5.008 ( 0.000 -2.605 12.056) 12.335 5.238 ( -0.000 -4.098 -13.814) 14.409 5.238 ( 0.000 -4.098 13.814) 14.409 6.603 ( -0.000 11.924 -22.005) 25.028 6.603 ( 0.000 11.924 22.005) 25.028 7.144 ( 0.000 6.326 -1.855) 6.593 7.144 ( 0.000 6.326 1.855) 6.593 7.673 ( 0.000 -6.821 -0.153) 6.823 7.673 ( 0.000 -6.821 0.153) 6.823 9.407 ( -0.000 0.303 -18.667) 18.670 9.407 ( 0.000 0.303 18.667) 18.670 10.006 ( 0.000 7.121 -3.150) 7.787 10.006 ( 0.000 7.121 3.150) 7.787 11.106 ( 0.000 -4.408 -7.234) 8.471 11.106 ( 0.000 -4.408 7.234) 8.471 11.472 ( -0.000 -4.770 -7.130) 8.578 11.472 ( 0.000 -4.770 7.130) 8.578 11.912 ( 0.000 2.876 -0.095) 2.877 11.912 ( 0.000 2.876 0.095) 2.877 13.850 ( -0.000 1.803 -25.509) 25.572 13.850 ( 0.000 1.803 25.509) 25.572 14.392 ( -0.000 -4.961 -20.262) 20.860 14.392 ( 0.000 -4.961 20.262) 20.860 15.476 ( 0.000 -12.865 -11.525) 17.273 15.476 ( 0.000 -12.865 11.525) 17.273 15.873 ( 0.000 -1.183 -18.366) 18.404 15.873 ( 0.000 -1.183 18.366) 18.404 16.253 ( 0.000 5.754 -12.315) 13.593 16.253 ( 0.000 5.754 12.315) 13.593 16.444 ( 0.000 5.405 -4.988) 7.355 16.444 ( 0.000 5.405 4.988) 7.355 18.501 ( 0.000 3.833 -12.481) 13.057 18.501 ( 0.000 3.833 12.481) 13.057 19.970 ( -0.000 -0.117 -5.137) 5.138 19.970 ( 0.000 -0.117 5.137) 5.138======================= Grid point 262 (45/47) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.235 ( 0.000 0.365 26.654) 26.656 3.566 ( -0.000 10.153 9.029) 13.587 3.834 ( -0.000 3.649 -4.028) 5.435 3.893 ( 0.000 1.975 2.628) 3.287 4.292 ( 0.000 -9.467 11.581) 14.958 4.660 ( 0.000 1.464 6.670) 6.829 4.672 ( 0.000 -4.274 -5.479) 6.949 4.917 ( -0.000 -0.076 3.707) 3.707 5.222 ( 0.000 0.991 -6.770) 6.842 5.399 ( 0.000 -10.332 -12.866) 16.501 6.426 ( 0.000 17.889 23.550) 29.574 6.662 ( 0.000 -0.117 23.286) 23.286 6.952 ( 0.000 6.086 15.958) 17.079 7.288 ( 0.000 12.699 -6.684) 14.351 7.869 ( 0.000 -13.148 -22.333) 25.916 8.042 ( -0.000 -6.307 -27.070) 27.795 9.044 ( 0.000 -2.448 9.958) 10.255 9.925 ( 0.000 -2.400 -21.253) 21.388 10.120 ( 0.000 -4.194 6.657) 7.868 10.198 ( 0.000 13.937 0.998) 13.973 10.746 ( 0.000 5.752 3.007) 6.490 11.038 ( 0.000 4.438 16.662) 17.243 11.229 ( 0.000 -16.715 -12.994) 21.172 11.635 ( 0.000 -4.750 -4.835) 6.778 11.913 ( 0.000 1.554 4.149) 4.430 11.959 ( 0.000 3.595 3.037) 4.706 13.371 ( 0.000 11.381 22.634) 25.334 13.829 ( 0.000 -1.041 19.092) 19.120 14.289 ( 0.000 0.597 -8.653) 8.673 14.559 ( 0.000 -12.901 -12.184) 17.745 14.776 ( 0.000 -3.352 23.488) 23.726 15.322 ( 0.000 1.248 13.714) 13.770 15.569 ( -0.000 0.940 -0.665) 1.151 16.107 ( 0.000 3.580 7.118) 7.967 16.128 ( 0.000 -1.637 -4.704) 4.980 16.497 ( 0.000 4.097 2.366) 4.731 16.620 ( -0.000 -1.689 -12.436) 12.550 16.734 ( 0.000 -0.535 -10.828) 10.841 18.297 ( 0.000 3.309 10.705) 11.205 18.887 ( 0.000 2.043 -11.676) 11.853 19.893 ( 0.000 -0.356 1.047) 1.106 20.119 ( 0.000 -0.880 -7.035) 7.090======================= Grid point 263 (46/47) =======================q-point: (-0.30 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.464 ( 14.048 0.000 14.048) 19.866 3.619 ( 5.803 0.000 5.803) 8.207 3.821 ( -1.249 0.000 -1.249) 1.767 3.946 ( -0.147 -0.000 -0.147) 0.208 4.301 ( 8.588 0.000 8.588) 12.146 4.613 ( -4.332 -0.000 -4.332) 6.126 4.752 ( 3.397 0.000 3.397) 4.805 4.932 ( 1.080 -0.000 1.080) 1.527 5.156 ( -5.252 0.000 -5.252) 7.428 5.240 ( -9.696 -0.000 -9.696) 13.712 6.605 ( 21.170 -0.000 21.170) 29.938 7.062 ( 1.338 0.000 1.338) 1.892 7.153 ( 5.992 -0.000 5.992) 8.475 7.211 ( 0.321 0.000 0.321) 0.454 7.554 ( -7.477 0.000 -7.477) 10.574 7.799 ( -19.782 0.000 -19.782) 27.976 9.121 ( 10.754 0.000 10.754) 15.209 9.750 ( -14.158 0.000 -14.158) 20.022 10.114 ( 6.669 0.000 6.669) 9.432 10.345 ( -0.876 -0.000 -0.876) 1.238 10.859 ( -1.756 -0.000 -1.756) 2.483 10.951 ( -5.422 0.000 -5.422) 7.668 11.203 ( 9.024 0.000 9.024) 12.762 11.547 ( -3.706 0.000 -3.706) 5.241 11.946 ( 2.603 0.000 2.603) 3.681 12.004 ( 0.571 0.000 0.571) 0.808 13.628 ( 12.336 -0.000 12.336) 17.445 13.951 ( 11.957 0.000 11.957) 16.909 14.203 ( -10.384 0.000 -10.384) 14.685 14.375 ( -5.768 0.000 -5.768) 8.158 14.931 ( 14.041 0.000 14.041) 19.856 15.381 ( -1.098 0.000 -1.098) 1.552 15.581 ( 11.586 0.000 11.586) 16.385 16.088 ( -8.696 0.000 -8.696) 12.299 16.197 ( 2.645 0.000 2.645) 3.740 16.471 ( -6.883 0.000 -6.883) 9.734 16.602 ( -1.682 0.000 -1.682) 2.378 16.634 ( -1.488 -0.000 -1.488) 2.105 18.405 ( 7.081 0.000 7.081) 10.014 18.806 ( -7.933 0.000 -7.933) 11.219 19.910 ( 1.025 0.000 1.025) 1.449 20.059 ( -4.050 0.000 -4.050) 5.727======================= Grid point 274 (47/47) =======================q-point: (-0.30 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.715 ( 0.000 2.670 -2.282) 3.512 3.715 ( 0.000 2.670 2.281) 3.512 3.766 ( 0.000 4.926 -12.247) 13.201 3.766 ( 0.000 4.926 12.247) 13.201 4.520 ( 0.000 -5.762 -5.988) 8.310 4.520 ( 0.000 -5.762 5.988) 8.310 4.925 ( -0.000 -3.521 -10.727) 11.290 4.925 ( 0.000 -3.521 10.727) 11.290 5.106 ( -0.000 -3.910 -7.769) 8.697 5.106 ( 0.000 -3.910 7.769) 8.697 6.930 ( -0.000 12.268 -15.734) 19.951 6.930 ( 0.000 12.268 15.734) 19.951 7.269 ( 0.000 2.795 -2.729) 3.906 7.269 ( 0.000 2.795 2.729) 3.906 7.463 ( 0.000 -8.734 -3.404) 9.374 7.463 ( 0.000 -8.734 3.404) 9.374 9.414 ( 0.000 0.183 -18.979) 18.980 9.414 ( 0.000 0.183 18.979) 18.980 10.212 ( 0.000 7.764 -0.197) 7.766 10.212 ( 0.000 7.764 0.197) 7.766 10.915 ( -0.000 -8.465 -10.723) 13.662 10.915 ( 0.000 -8.465 10.723) 13.662 11.414 ( 0.000 -0.381 -12.615) 12.621 11.414 ( 0.000 -0.381 12.615) 12.621 11.982 ( 0.000 2.027 -0.969) 2.247 11.982 ( 0.000 2.027 0.969) 2.247 13.907 ( 0.000 2.526 -20.392) 20.548 13.907 ( 0.000 2.526 20.392) 20.548 14.241 ( 0.000 -5.851 -14.667) 15.791 14.241 ( 0.000 -5.851 14.667) 15.791 15.262 ( 0.000 -4.327 -14.368) 15.005 15.262 ( 0.000 -4.327 14.368) 15.005 15.857 ( 0.000 -0.356 -16.671) 16.674 15.857 ( 0.000 -0.356 16.671) 16.674 16.304 ( 0.000 0.448 -10.133) 10.143 16.304 ( 0.000 0.448 10.133) 10.143 16.577 ( 0.000 3.495 -2.863) 4.518 16.577 ( 0.000 3.495 2.863) 4.518 18.585 ( 0.000 2.281 -12.429) 12.636 18.585 ( 0.000 2.281 12.429) 12.636 19.967 ( 0.000 -0.078 -4.870) 4.870 19.967 ( 0.000 -0.078 4.870) 4.870=================== 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 3/42000 10.0 2557.092 2557.092 2557.092 -0.000 -0.000 0.000 3/42000 20.0 2800.671 2800.671 2800.671 -0.000 -0.000 0.000 3/42000 30.0 1198.070 1198.070 1198.070 -0.000 -0.000 0.000 3/42000 40.0 633.971 633.971 633.971 -0.000 -0.000 0.000 3/42000 50.0 397.178 397.178 397.178 -0.000 -0.000 0.000 3/42000 60.0 275.393 275.393 275.393 -0.000 -0.000 0.000 3/42000 70.0 203.325 203.325 203.325 -0.000 -0.000 0.000 3/42000 80.0 156.706 156.706 156.706 -0.000 -0.000 0.000 3/42000 90.0 124.775 124.775 124.775 -0.000 -0.000 0.000 3/42000 100.0 102.006 102.006 102.006 -0.000 -0.000 0.000 3/42000 110.0 85.258 85.258 85.258 -0.000 -0.000 0.000 3/42000 120.0 72.616 72.616 72.616 -0.000 -0.000 0.000 3/42000 130.0 62.858 62.858 62.858 -0.000 -0.000 0.000 3/42000 140.0 55.176 55.176 55.176 -0.000 -0.000 0.000 3/42000 150.0 49.021 49.021 49.021 -0.000 -0.000 0.000 3/42000 160.0 44.011 44.011 44.011 -0.000 -0.000 0.000 3/42000 170.0 39.874 39.874 39.874 -0.000 -0.000 0.000 3/42000 180.0 36.415 36.415 36.415 -0.000 -0.000 0.000 3/42000 190.0 33.488 33.488 33.488 -0.000 -0.000 0.000 3/42000 200.0 30.985 30.985 30.985 -0.000 -0.000 0.000 3/42000 210.0 28.825 28.825 28.825 -0.000 -0.000 0.000 3/42000 220.0 26.945 26.945 26.945 -0.000 -0.000 0.000 3/42000 230.0 25.294 25.294 25.294 -0.000 -0.000 0.000 3/42000 240.0 23.836 23.836 23.836 -0.000 -0.000 0.000 3/42000 250.0 22.538 22.538 22.538 -0.000 -0.000 0.000 3/42000 260.0 21.377 21.377 21.377 -0.000 -0.000 0.000 3/42000 270.0 20.332 20.332 20.332 -0.000 -0.000 0.000 3/42000 280.0 19.387 19.387 19.387 -0.000 -0.000 0.000 3/42000 290.0 18.528 18.528 18.528 -0.000 -0.000 0.000 3/42000 300.0 17.744 17.744 17.744 -0.000 -0.000 0.000 3/42000 310.0 17.026 17.026 17.026 -0.000 -0.000 0.000 3/42000 320.0 16.366 16.366 16.366 -0.000 -0.000 0.000 3/42000 330.0 15.757 15.757 15.757 -0.000 -0.000 0.000 3/42000 340.0 15.193 15.193 15.193 -0.000 -0.000 0.000 3/42000 350.0 14.669 14.669 14.669 -0.000 -0.000 0.000 3/42000 360.0 14.182 14.182 14.182 -0.000 -0.000 0.000 3/42000 370.0 13.727 13.727 13.727 -0.000 -0.000 0.000 3/42000 380.0 13.302 13.302 13.302 -0.000 -0.000 0.000 3/42000 390.0 12.903 12.903 12.903 -0.000 -0.000 0.000 3/42000 400.0 12.529 12.529 12.529 -0.000 -0.000 0.000 3/42000 410.0 12.176 12.176 12.176 -0.000 -0.000 0.000 3/42000 420.0 11.843 11.843 11.843 -0.000 -0.000 0.000 3/42000 430.0 11.529 11.529 11.529 -0.000 -0.000 0.000 3/42000 440.0 11.232 11.232 11.232 -0.000 -0.000 0.000 3/42000 450.0 10.950 10.950 10.950 -0.000 -0.000 0.000 3/42000 460.0 10.682 10.682 10.682 -0.000 -0.000 0.000 3/42000 470.0 10.428 10.428 10.428 -0.000 -0.000 0.000 3/42000 480.0 10.186 10.186 10.186 -0.000 -0.000 0.000 3/42000 490.0 9.955 9.955 9.955 -0.000 -0.000 0.000 3/42000 500.0 9.735 9.735 9.735 -0.000 -0.000 0.000 3/42000 510.0 9.524 9.524 9.524 -0.000 -0.000 0.000 3/42000 520.0 9.323 9.323 9.323 -0.000 -0.000 0.000 3/42000 530.0 9.131 9.131 9.131 -0.000 -0.000 0.000 3/42000 540.0 8.946 8.946 8.946 -0.000 -0.000 0.000 3/42000 550.0 8.769 8.769 8.769 -0.000 -0.000 0.000 3/42000 560.0 8.600 8.600 8.600 -0.000 -0.000 0.000 3/42000 570.0 8.436 8.436 8.436 -0.000 -0.000 0.000 3/42000 580.0 8.279 8.279 8.279 -0.000 -0.000 0.000 3/42000 590.0 8.128 8.128 8.128 -0.000 -0.000 0.000 3/42000 600.0 7.983 7.983 7.983 -0.000 -0.000 0.000 3/42000 610.0 7.843 7.843 7.843 -0.000 -0.000 0.000 3/42000 620.0 7.707 7.707 7.707 -0.000 -0.000 0.000 3/42000 630.0 7.577 7.577 7.577 -0.000 -0.000 0.000 3/42000 640.0 7.451 7.451 7.451 -0.000 -0.000 0.000 3/42000 650.0 7.329 7.329 7.329 -0.000 -0.000 0.000 3/42000 660.0 7.211 7.211 7.211 -0.000 -0.000 0.000 3/42000 670.0 7.097 7.097 7.097 -0.000 -0.000 0.000 3/42000 680.0 6.987 6.987 6.987 -0.000 -0.000 0.000 3/42000 690.0 6.880 6.880 6.880 -0.000 -0.000 0.000 3/42000 700.0 6.776 6.776 6.776 -0.000 -0.000 0.000 3/42000 710.0 6.676 6.676 6.676 -0.000 -0.000 0.000 3/42000 720.0 6.578 6.578 6.578 -0.000 -0.000 0.000 3/42000 730.0 6.484 6.484 6.484 -0.000 -0.000 0.000 3/42000 740.0 6.392 6.392 6.392 -0.000 -0.000 0.000 3/42000 750.0 6.303 6.303 6.303 -0.000 -0.000 0.000 3/42000 760.0 6.216 6.216 6.216 -0.000 -0.000 0.000 3/42000 770.0 6.132 6.132 6.132 -0.000 -0.000 0.000 3/42000 780.0 6.050 6.050 6.050 -0.000 -0.000 0.000 3/42000 790.0 5.970 5.970 5.970 -0.000 -0.000 0.000 3/42000 800.0 5.892 5.892 5.892 -0.000 -0.000 0.000 3/42000 810.0 5.817 5.817 5.817 -0.000 -0.000 0.000 3/42000 820.0 5.743 5.743 5.743 -0.000 -0.000 0.000 3/42000 830.0 5.671 5.671 5.671 -0.000 -0.000 0.000 3/42000 840.0 5.601 5.601 5.601 -0.000 -0.000 0.000 3/42000 850.0 5.533 5.533 5.533 -0.000 -0.000 0.000 3/42000 860.0 5.466 5.466 5.466 -0.000 -0.000 0.000 3/42000 870.0 5.401 5.401 5.401 -0.000 -0.000 0.000 3/42000 880.0 5.338 5.338 5.338 -0.000 -0.000 0.000 3/42000 890.0 5.276 5.276 5.276 -0.000 -0.000 0.000 3/42000 900.0 5.215 5.215 5.215 -0.000 -0.000 0.000 3/42000 910.0 5.156 5.156 5.156 -0.000 -0.000 0.000 3/42000 920.0 5.098 5.098 5.098 -0.000 -0.000 0.000 3/42000 930.0 5.042 5.042 5.042 -0.000 -0.000 0.000 3/42000 940.0 4.987 4.987 4.987 -0.000 -0.000 0.000 3/42000 950.0 4.933 4.933 4.933 -0.000 -0.000 0.000 3/42000 960.0 4.880 4.880 4.880 -0.000 -0.000 0.000 3/42000 970.0 4.828 4.828 4.828 -0.000 -0.000 0.000 3/42000 980.0 4.778 4.778 4.778 -0.000 -0.000 0.000 3/42000 990.0 4.728 4.728 4.728 -0.000 -0.000 0.000 3/42000 1000.0 4.680 4.680 4.680 -0.000 -0.000 0.000 3/42000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 21:02:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|