# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ad870ce3-1672-43b9-a418-c256274be66d/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 LiRhO2 / Fd-3m (227) / materials id 14476](https://mdr.nims.go.jp/datasets/8636bc3a-3605-430c-8e5e-3b44dd505ce3) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 00:39:49]-------------------------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 4.227458350000000 4.227458350000000 b 4.227458350000000 0.000000000000000 4.227458350000000 c 4.227458350000000 4.227458350000000 0.000000000000000Atomic positions (fractional): *1 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 2 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 3 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 4 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 *5 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 6 O 0.86713980326548 0.86713980326548 0.39858059020356 15.999 7 O 0.38286019673452 0.85141940979644 0.38286019673452 15.999 8 O 0.85141940979644 0.38286019673452 0.38286019673452 15.999 9 O 0.38286019673452 0.38286019673452 0.85141940979644 15.999 10 O 0.39858059020356 0.86713980326548 0.86713980326548 15.999 11 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 12 O 0.86713980326548 0.39858059020356 0.86713980326548 15.999 *13 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 14 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 15 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 16 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.454916700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.454916700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.454916700000000Atomic positions (fractional): *1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 3 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 7 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 11 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 *17 O 0.38286019673452 0.88286019673452 0.88286019673452 15.999 > 5 18 O 0.13286019673452 0.13286019673452 0.86713980326548 15.999 > 6 19 O 0.11713980326548 0.88286019673452 0.61713980326548 15.999 > 7 20 O 0.88286019673452 0.11713980326548 0.61713980326548 15.999 > 8 21 O 0.61713980326548 0.11713980326548 0.88286019673452 15.999 > 9 22 O 0.36713980326548 0.13286019673452 0.63286019673452 15.999 > 10 23 O 0.36713980326548 0.36713980326548 0.86713980326548 15.999 > 11 24 O 0.13286019673452 0.36713980326548 0.63286019673452 15.999 > 12 25 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 > 5 26 O 0.13286019673452 0.63286019673452 0.36713980326548 15.999 > 6 27 O 0.11713980326548 0.38286019673452 0.11713980326548 15.999 > 7 28 O 0.88286019673452 0.61713980326548 0.11713980326548 15.999 > 8 29 O 0.61713980326548 0.61713980326548 0.38286019673452 15.999 > 9 30 O 0.36713980326548 0.63286019673452 0.13286019673452 15.999 > 10 31 O 0.36713980326548 0.86713980326548 0.36713980326548 15.999 > 11 32 O 0.13286019673452 0.86713980326548 0.13286019673452 15.999 > 12 33 O 0.88286019673452 0.88286019673452 0.38286019673452 15.999 > 5 34 O 0.63286019673452 0.13286019673452 0.36713980326548 15.999 > 6 35 O 0.61713980326548 0.88286019673452 0.11713980326548 15.999 > 7 36 O 0.38286019673452 0.11713980326548 0.11713980326548 15.999 > 8 37 O 0.11713980326548 0.11713980326548 0.38286019673452 15.999 > 9 38 O 0.86713980326548 0.13286019673452 0.13286019673452 15.999 > 10 39 O 0.86713980326548 0.36713980326548 0.36713980326548 15.999 > 11 40 O 0.63286019673452 0.36713980326548 0.13286019673452 15.999 > 12 41 O 0.88286019673452 0.38286019673452 0.88286019673452 15.999 > 5 42 O 0.63286019673452 0.63286019673452 0.86713980326548 15.999 > 6 43 O 0.61713980326548 0.38286019673452 0.61713980326548 15.999 > 7 44 O 0.38286019673452 0.61713980326548 0.61713980326548 15.999 > 8 45 O 0.11713980326548 0.61713980326548 0.88286019673452 15.999 > 9 46 O 0.86713980326548 0.63286019673452 0.63286019673452 15.999 > 10 47 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 > 11 48 O 0.63286019673452 0.86713980326548 0.63286019673452 15.999 > 12 *49 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 13 50 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 14 51 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 15 52 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 16 53 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 13 54 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 14 55 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 15 56 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 16 57 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 13 58 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 14 59 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 15 60 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 16 61 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 13 62 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 14 63 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 15 64 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 8.454916700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.454916700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.454916700000000Atomic positions (fractional): *1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 3 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 7 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 11 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 *17 O 0.38286019673452 0.88286019673452 0.88286019673452 15.999 > 5 18 O 0.13286019673452 0.13286019673452 0.86713980326548 15.999 > 6 19 O 0.11713980326548 0.88286019673452 0.61713980326548 15.999 > 7 20 O 0.88286019673452 0.11713980326548 0.61713980326548 15.999 > 8 21 O 0.61713980326548 0.11713980326548 0.88286019673452 15.999 > 9 22 O 0.36713980326548 0.13286019673452 0.63286019673452 15.999 > 10 23 O 0.36713980326548 0.36713980326548 0.86713980326548 15.999 > 11 24 O 0.13286019673452 0.36713980326548 0.63286019673452 15.999 > 12 25 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 > 5 26 O 0.13286019673452 0.63286019673452 0.36713980326548 15.999 > 6 27 O 0.11713980326548 0.38286019673452 0.11713980326548 15.999 > 7 28 O 0.88286019673452 0.61713980326548 0.11713980326548 15.999 > 8 29 O 0.61713980326548 0.61713980326548 0.38286019673452 15.999 > 9 30 O 0.36713980326548 0.63286019673452 0.13286019673452 15.999 > 10 31 O 0.36713980326548 0.86713980326548 0.36713980326548 15.999 > 11 32 O 0.13286019673452 0.86713980326548 0.13286019673452 15.999 > 12 33 O 0.88286019673452 0.88286019673452 0.38286019673452 15.999 > 5 34 O 0.63286019673452 0.13286019673452 0.36713980326548 15.999 > 6 35 O 0.61713980326548 0.88286019673452 0.11713980326548 15.999 > 7 36 O 0.38286019673452 0.11713980326548 0.11713980326548 15.999 > 8 37 O 0.11713980326548 0.11713980326548 0.38286019673452 15.999 > 9 38 O 0.86713980326548 0.13286019673452 0.13286019673452 15.999 > 10 39 O 0.86713980326548 0.36713980326548 0.36713980326548 15.999 > 11 40 O 0.63286019673452 0.36713980326548 0.13286019673452 15.999 > 12 41 O 0.88286019673452 0.38286019673452 0.88286019673452 15.999 > 5 42 O 0.63286019673452 0.63286019673452 0.86713980326548 15.999 > 6 43 O 0.61713980326548 0.38286019673452 0.61713980326548 15.999 > 7 44 O 0.38286019673452 0.61713980326548 0.61713980326548 15.999 > 8 45 O 0.11713980326548 0.61713980326548 0.88286019673452 15.999 > 9 46 O 0.86713980326548 0.63286019673452 0.63286019673452 15.999 > 10 47 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 > 11 48 O 0.63286019673452 0.86713980326548 0.63286019673452 15.999 > 12 *49 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 13 50 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 14 51 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 15 52 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 16 53 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 13 54 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 14 55 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 15 56 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 16 57 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 13 58 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 14 59 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 15 60 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 16 61 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 13 62 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 14 63 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 15 64 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.1557684 0.0000000 0.0000000 0.0000000 7.1557684 0.0000000 0.0000000 0.0000000 7.1557684-------------------------- Born effective charges -------------------------- 1 Li 1.4121493 0.2058539 0.2058539 0.2058539 1.4121493 -0.2058539 0.2058539 -0.2058539 1.4121493 2 Li 1.4121493 0.2058539 -0.2058539 0.2058539 1.4121493 0.2058539 -0.2058539 0.2058539 1.4121493 3 Li 1.4121493 -0.2058539 -0.2058539 -0.2058539 1.4121493 -0.2058539 -0.2058539 -0.2058539 1.4121493 4 Li 1.4121493 -0.2058539 0.2058539 -0.2058539 1.4121493 0.2058539 0.2058539 0.2058539 1.4121493 5 O -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 6 O -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 7 O -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 8 O -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 9 O -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 10 O -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 11 O -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 12 O -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 13 Rh 2.6412484 -0.6578893 0.6578893 -0.6578893 2.6412484 -0.6578893 0.6578893 -0.6578893 2.6412484 14 Rh 2.6412484 0.6578893 0.6578893 0.6578893 2.6412484 0.6578893 0.6578893 0.6578893 2.6412484 15 Rh 2.6412484 -0.6578893 -0.6578893 -0.6578893 2.6412484 0.6578893 -0.6578893 0.6578893 2.6412484 16 Rh 2.6412484 0.6578893 -0.6578893 0.6578893 2.6412484 -0.6578893 -0.6578893 -0.6578893 2.6412484----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 192/192Permutation basis: 5880/5880Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 134Number of blocks in projector: 134Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 58Use standard eigh solver.Tree of FC basis block matrices:- (134, 128), data: False|-- (58, 55), data: True|-- (76, 73), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.033Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.035--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192Permutation basis: 5880/5880Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 134Number of blocks in projector: 134Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 58Use standard eigh solver.Tree of FC basis block matrices:- (134, 128), data: False|-- (58, 55), data: True|-- (76, 73), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-08 00:39:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:39:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [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 4.227458350000000 4.227458350000000 b 4.227458350000000 0.000000000000000 4.227458350000000 c 4.227458350000000 4.227458350000000 0.000000000000000Atomic positions (fractional): 1 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 2 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 3 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 4 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 5 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 6 O 0.86713980326548 0.86713980326548 0.39858059020356 15.999 7 O 0.38286019673452 0.85141940979644 0.38286019673452 15.999 8 O 0.85141940979644 0.38286019673452 0.38286019673452 15.999 9 O 0.38286019673452 0.38286019673452 0.85141940979644 15.999 10 O 0.39858059020356 0.86713980326548 0.86713980326548 15.999 11 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 12 O 0.86713980326548 0.39858059020356 0.86713980326548 15.999 13 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 14 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 15 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 16 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906-------------------------------- supercell ---------------------------------Lattice vectors: a 8.454916700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.454916700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.454916700000000Atomic positions (fractional): 1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 3 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 7 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 11 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 17 O 0.38286019673452 0.88286019673452 0.88286019673452 15.999 > 17 18 O 0.13286019673452 0.13286019673452 0.86713980326548 15.999 > 18 19 O 0.11713980326548 0.88286019673452 0.61713980326548 15.999 > 19 20 O 0.88286019673452 0.11713980326548 0.61713980326548 15.999 > 20 21 O 0.61713980326548 0.11713980326548 0.88286019673452 15.999 > 21 22 O 0.36713980326548 0.13286019673452 0.63286019673452 15.999 > 22 23 O 0.36713980326548 0.36713980326548 0.86713980326548 15.999 > 23 24 O 0.13286019673452 0.36713980326548 0.63286019673452 15.999 > 24 25 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 > 17 26 O 0.13286019673452 0.63286019673452 0.36713980326548 15.999 > 18 27 O 0.11713980326548 0.38286019673452 0.11713980326548 15.999 > 19 28 O 0.88286019673452 0.61713980326548 0.11713980326548 15.999 > 20 29 O 0.61713980326548 0.61713980326548 0.38286019673452 15.999 > 21 30 O 0.36713980326548 0.63286019673452 0.13286019673452 15.999 > 22 31 O 0.36713980326548 0.86713980326548 0.36713980326548 15.999 > 23 32 O 0.13286019673452 0.86713980326548 0.13286019673452 15.999 > 24 33 O 0.88286019673452 0.88286019673452 0.38286019673452 15.999 > 17 34 O 0.63286019673452 0.13286019673452 0.36713980326548 15.999 > 18 35 O 0.61713980326548 0.88286019673452 0.11713980326548 15.999 > 19 36 O 0.38286019673452 0.11713980326548 0.11713980326548 15.999 > 20 37 O 0.11713980326548 0.11713980326548 0.38286019673452 15.999 > 21 38 O 0.86713980326548 0.13286019673452 0.13286019673452 15.999 > 22 39 O 0.86713980326548 0.36713980326548 0.36713980326548 15.999 > 23 40 O 0.63286019673452 0.36713980326548 0.13286019673452 15.999 > 24 41 O 0.88286019673452 0.38286019673452 0.88286019673452 15.999 > 17 42 O 0.63286019673452 0.63286019673452 0.86713980326548 15.999 > 18 43 O 0.61713980326548 0.38286019673452 0.61713980326548 15.999 > 19 44 O 0.38286019673452 0.61713980326548 0.61713980326548 15.999 > 20 45 O 0.11713980326548 0.61713980326548 0.88286019673452 15.999 > 21 46 O 0.86713980326548 0.63286019673452 0.63286019673452 15.999 > 22 47 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 > 23 48 O 0.63286019673452 0.86713980326548 0.63286019673452 15.999 > 24 49 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 49 50 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 50 51 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 51 52 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 52 53 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 49 54 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 50 55 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 51 56 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 52 57 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 49 58 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 50 59 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 51 60 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 52 61 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 49 62 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 50 63 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 51 64 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 52----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.1557684 0.0000000 0.0000000 0.0000000 7.1557684 0.0000000 0.0000000 0.0000000 7.1557684-------------------------- Born effective charges -------------------------- 1 Li 1.4121493 0.2058539 0.2058539 0.2058539 1.4121493 -0.2058539 0.2058539 -0.2058539 1.4121493 2 Li 1.4121493 0.2058539 -0.2058539 0.2058539 1.4121493 0.2058539 -0.2058539 0.2058539 1.4121493 3 Li 1.4121493 -0.2058539 -0.2058539 -0.2058539 1.4121493 -0.2058539 -0.2058539 -0.2058539 1.4121493 4 Li 1.4121493 -0.2058539 0.2058539 -0.2058539 1.4121493 0.2058539 0.2058539 0.2058539 1.4121493 5 O -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 6 O -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 7 O -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 8 O -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 9 O -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 10 O -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 11 O -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 12 O -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 13 Rh 2.6412484 -0.6578893 0.6578893 -0.6578893 2.6412484 -0.6578893 0.6578893 -0.6578893 2.6412484 14 Rh 2.6412484 0.6578893 0.6578893 0.6578893 2.6412484 0.6578893 0.6578893 0.6578893 2.6412484 15 Rh 2.6412484 -0.6578893 -0.6578893 -0.6578893 2.6412484 0.6578893 -0.6578893 0.6578893 2.6412484 16 Rh 2.6412484 0.6578893 -0.6578893 0.6578893 2.6412484 -0.6578893 -0.6578893 -0.6578893 2.6412484----------------------------------------------------------------------------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[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 49, 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: -0.00000009 (xxx) -0.00000009 (xxx) -0.00000009 (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 2026-01-08 00:39:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 00:39:55]-------------------------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 4.227458350000000 4.227458350000000 b 4.227458350000000 0.000000000000000 4.227458350000000 c 4.227458350000000 4.227458350000000 0.000000000000000Atomic positions (fractional): 1 Li 0.62500000000000 0.12500000000000 0.12500000000000 6.941 2 Li 0.12500000000000 0.62500000000000 0.12500000000000 6.941 3 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 4 Li 0.12500000000000 0.12500000000000 0.62500000000000 6.941 5 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 6 O 0.86713980326548 0.86713980326548 0.39858059020356 15.999 7 O 0.38286019673452 0.85141940979644 0.38286019673452 15.999 8 O 0.85141940979644 0.38286019673452 0.38286019673452 15.999 9 O 0.38286019673452 0.38286019673452 0.85141940979644 15.999 10 O 0.39858059020356 0.86713980326548 0.86713980326548 15.999 11 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 12 O 0.86713980326548 0.39858059020356 0.86713980326548 15.999 13 Rh 0.62500000000000 0.12500000000000 0.62500000000000 102.906 14 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 15 Rh 0.12500000000000 0.62500000000000 0.62500000000000 102.906 16 Rh 0.62500000000000 0.62500000000000 0.12500000000000 102.906-------------------------------- supercell ---------------------------------Lattice vectors: a 8.454916700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.454916700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.454916700000000Atomic positions (fractional): 1 Li 0.12500000000000 0.87500000000000 0.87500000000000 6.941 > 1 2 Li 0.37500000000000 0.62500000000000 0.87500000000000 6.941 > 2 3 Li 0.12500000000000 0.62500000000000 0.62500000000000 6.941 > 3 4 Li 0.37500000000000 0.87500000000000 0.62500000000000 6.941 > 4 5 Li 0.12500000000000 0.37500000000000 0.37500000000000 6.941 > 1 6 Li 0.37500000000000 0.12500000000000 0.37500000000000 6.941 > 2 7 Li 0.12500000000000 0.12500000000000 0.12500000000000 6.941 > 3 8 Li 0.37500000000000 0.37500000000000 0.12500000000000 6.941 > 4 9 Li 0.62500000000000 0.87500000000000 0.37500000000000 6.941 > 1 10 Li 0.87500000000000 0.62500000000000 0.37500000000000 6.941 > 2 11 Li 0.62500000000000 0.62500000000000 0.12500000000000 6.941 > 3 12 Li 0.87500000000000 0.87500000000000 0.12500000000000 6.941 > 4 13 Li 0.62500000000000 0.37500000000000 0.87500000000000 6.941 > 1 14 Li 0.87500000000000 0.12500000000000 0.87500000000000 6.941 > 2 15 Li 0.62500000000000 0.12500000000000 0.62500000000000 6.941 > 3 16 Li 0.87500000000000 0.37500000000000 0.62500000000000 6.941 > 4 17 O 0.38286019673452 0.88286019673452 0.88286019673452 15.999 > 17 18 O 0.13286019673452 0.13286019673452 0.86713980326548 15.999 > 18 19 O 0.11713980326548 0.88286019673452 0.61713980326548 15.999 > 19 20 O 0.88286019673452 0.11713980326548 0.61713980326548 15.999 > 20 21 O 0.61713980326548 0.11713980326548 0.88286019673452 15.999 > 21 22 O 0.36713980326548 0.13286019673452 0.63286019673452 15.999 > 22 23 O 0.36713980326548 0.36713980326548 0.86713980326548 15.999 > 23 24 O 0.13286019673452 0.36713980326548 0.63286019673452 15.999 > 24 25 O 0.38286019673452 0.38286019673452 0.38286019673452 15.999 > 17 26 O 0.13286019673452 0.63286019673452 0.36713980326548 15.999 > 18 27 O 0.11713980326548 0.38286019673452 0.11713980326548 15.999 > 19 28 O 0.88286019673452 0.61713980326548 0.11713980326548 15.999 > 20 29 O 0.61713980326548 0.61713980326548 0.38286019673452 15.999 > 21 30 O 0.36713980326548 0.63286019673452 0.13286019673452 15.999 > 22 31 O 0.36713980326548 0.86713980326548 0.36713980326548 15.999 > 23 32 O 0.13286019673452 0.86713980326548 0.13286019673452 15.999 > 24 33 O 0.88286019673452 0.88286019673452 0.38286019673452 15.999 > 17 34 O 0.63286019673452 0.13286019673452 0.36713980326548 15.999 > 18 35 O 0.61713980326548 0.88286019673452 0.11713980326548 15.999 > 19 36 O 0.38286019673452 0.11713980326548 0.11713980326548 15.999 > 20 37 O 0.11713980326548 0.11713980326548 0.38286019673452 15.999 > 21 38 O 0.86713980326548 0.13286019673452 0.13286019673452 15.999 > 22 39 O 0.86713980326548 0.36713980326548 0.36713980326548 15.999 > 23 40 O 0.63286019673452 0.36713980326548 0.13286019673452 15.999 > 24 41 O 0.88286019673452 0.38286019673452 0.88286019673452 15.999 > 17 42 O 0.63286019673452 0.63286019673452 0.86713980326548 15.999 > 18 43 O 0.61713980326548 0.38286019673452 0.61713980326548 15.999 > 19 44 O 0.38286019673452 0.61713980326548 0.61713980326548 15.999 > 20 45 O 0.11713980326548 0.61713980326548 0.88286019673452 15.999 > 21 46 O 0.86713980326548 0.63286019673452 0.63286019673452 15.999 > 22 47 O 0.86713980326548 0.86713980326548 0.86713980326548 15.999 > 23 48 O 0.63286019673452 0.86713980326548 0.63286019673452 15.999 > 24 49 Rh 0.37500000000000 0.12500000000000 0.87500000000000 102.906 > 49 50 Rh 0.12500000000000 0.12500000000000 0.62500000000000 102.906 > 50 51 Rh 0.62500000000000 0.87500000000000 0.87500000000000 102.906 > 51 52 Rh 0.87500000000000 0.87500000000000 0.62500000000000 102.906 > 52 53 Rh 0.37500000000000 0.62500000000000 0.37500000000000 102.906 > 49 54 Rh 0.12500000000000 0.62500000000000 0.12500000000000 102.906 > 50 55 Rh 0.62500000000000 0.37500000000000 0.37500000000000 102.906 > 51 56 Rh 0.87500000000000 0.37500000000000 0.12500000000000 102.906 > 52 57 Rh 0.87500000000000 0.12500000000000 0.37500000000000 102.906 > 49 58 Rh 0.62500000000000 0.12500000000000 0.12500000000000 102.906 > 50 59 Rh 0.12500000000000 0.87500000000000 0.37500000000000 102.906 > 51 60 Rh 0.37500000000000 0.87500000000000 0.12500000000000 102.906 > 52 61 Rh 0.87500000000000 0.62500000000000 0.87500000000000 102.906 > 49 62 Rh 0.62500000000000 0.62500000000000 0.62500000000000 102.906 > 50 63 Rh 0.12500000000000 0.37500000000000 0.87500000000000 102.906 > 51 64 Rh 0.37500000000000 0.37500000000000 0.62500000000000 102.906 > 52----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.1557684 0.0000000 0.0000000 0.0000000 7.1557684 0.0000000 0.0000000 0.0000000 7.1557684-------------------------- Born effective charges -------------------------- 1 Li 1.4121493 0.2058539 0.2058539 0.2058539 1.4121493 -0.2058539 0.2058539 -0.2058539 1.4121493 2 Li 1.4121493 0.2058539 -0.2058539 0.2058539 1.4121493 0.2058539 -0.2058539 0.2058539 1.4121493 3 Li 1.4121493 -0.2058539 -0.2058539 -0.2058539 1.4121493 -0.2058539 -0.2058539 -0.2058539 1.4121493 4 Li 1.4121493 -0.2058539 0.2058539 -0.2058539 1.4121493 0.2058539 0.2058539 0.2058539 1.4121493 5 O -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 6 O -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 7 O -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 8 O -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 9 O -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 10 O -2.0266989 -0.2316757 -0.2316757 -0.2316757 -2.0266989 0.2316757 -0.2316757 0.2316757 -2.0266989 11 O -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 0.2316757 0.2316757 0.2316757 -2.0266989 12 O -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 -0.2316757 0.2316757 -0.2316757 -2.0266989 13 Rh 2.6412484 -0.6578893 0.6578893 -0.6578893 2.6412484 -0.6578893 0.6578893 -0.6578893 2.6412484 14 Rh 2.6412484 0.6578893 0.6578893 0.6578893 2.6412484 0.6578893 0.6578893 0.6578893 2.6412484 15 Rh 2.6412484 -0.6578893 -0.6578893 -0.6578893 2.6412484 0.6578893 -0.6578893 0.6578893 2.6412484 16 Rh 2.6412484 0.6578893 -0.6578893 0.6578893 2.6412484 -0.6578893 -0.6578893 -0.6578893 2.6412484----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000009 (xxx) -0.00000009 (xxx) -0.00000009 (xxx)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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: 0.78, Number of G-points: 307, Lambda: 0.22Running 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.008 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 -0.000) 0.000 4.008 ( 0.000 0.000 -0.000) 0.000 4.966 ( 0.000 0.000 -0.000) 0.000 4.966 ( 0.000 -0.000 -0.000) 0.000 4.966 ( -0.000 0.000 0.000) 0.000 6.478 ( -0.000 0.000 -0.000) 0.000 6.478 ( -0.000 0.000 -0.000) 0.000 6.478 ( -0.000 0.000 -0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 -0.000) 0.000 7.528 ( -0.000 0.000 -0.000) 0.000 7.528 ( -0.000 0.000 0.000) 0.000 8.685 ( -0.000 0.000 -0.000) 0.000 8.685 ( 0.000 -0.000 0.000) 0.000 8.685 ( -0.000 -0.000 -0.000) 0.000 9.127 ( -0.000 0.000 0.000) 0.000 9.201 ( -0.000 0.000 0.000) 0.000 9.201 ( 0.000 -0.000 -0.000) 0.000 11.528 ( 0.000 0.000 -0.000) 0.000 12.057 ( -0.000 0.000 0.000) 0.000 12.057 ( 0.000 0.000 -0.000) 0.000 12.057 ( 0.000 -0.000 -0.000) 0.000 13.260 ( 0.000 0.000 -0.000) 0.000 13.260 ( -0.000 -0.000 -0.000) 0.000 13.260 ( 0.000 0.000 0.000) 0.000 13.262 ( 0.000 -0.000 0.000) 0.000 13.262 ( 0.000 0.000 -0.000) 0.000 13.549 ( 0.000 0.000 0.000) 0.000 13.549 ( -0.000 0.000 -0.000) 0.000 13.549 ( 0.000 -0.000 -0.000) 0.000 13.653 ( 0.000 0.000 -0.000) 0.000 13.653 ( -0.000 0.000 0.000) 0.000 13.932 ( -0.000 0.000 0.000) 0.000 13.932 ( -0.000 0.000 -0.000) 0.000 13.932 ( 0.000 0.000 0.000) 0.000 15.165 ( -0.000 0.000 -0.000) 0.000 15.165 ( -0.000 -0.000 -0.000) 0.000 15.165 ( -0.000 0.000 0.000) 0.000 15.358 ( -0.000 0.000 0.000) 0.000 15.590 ( 0.000 0.000 -0.000) 0.000 15.653 ( 0.000 -0.000 0.000) 0.000 15.653 ( 0.000 -0.000 0.000) 0.000 15.653 ( 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( -13.087 13.087 13.087) 22.667 0.446 ( -13.087 13.087 13.087) 22.667 1.198 ( -33.439 33.439 33.439) 57.919 3.981 ( 1.580 -1.580 -1.580) 2.736 3.981 ( 1.580 -1.580 -1.580) 2.736 4.930 ( 1.972 -1.972 -1.972) 3.416 4.961 ( 0.375 -0.375 -0.375) 0.650 4.961 ( 0.375 -0.375 -0.375) 0.650 5.276 ( -6.118 6.118 6.118) 10.597 6.486 ( -0.501 0.501 0.501) 0.868 6.513 ( -2.007 2.007 2.007) 3.476 6.513 ( -2.007 2.007 2.007) 3.476 7.466 ( 3.227 -3.227 -3.227) 5.589 7.466 ( 3.227 -3.227 -3.227) 5.589 7.511 ( 0.508 -0.508 -0.508) 0.879 7.511 ( 0.508 -0.508 -0.508) 0.879 7.856 ( 1.619 -1.619 -1.619) 2.805 8.597 ( 4.559 -4.559 -4.559) 7.897 8.597 ( 4.559 -4.559 -4.559) 7.897 9.075 ( 2.899 -2.899 -2.899) 5.022 9.104 ( 5.165 -5.165 -5.165) 8.946 9.104 ( 5.165 -5.165 -5.165) 8.946 9.991 ( 2.085 -2.085 -2.085) 3.611 11.356 ( 8.841 -8.841 -8.841) 15.312 12.067 ( -0.719 0.719 0.719) 1.245 12.067 ( -0.719 0.719 0.719) 1.245 12.132 ( -3.826 3.826 3.826) 6.628 13.227 ( 1.512 -1.512 -1.512) 2.618 13.236 ( 1.066 -1.066 -1.066) 1.846 13.236 ( 1.066 -1.066 -1.066) 1.846 13.304 ( -2.103 2.103 2.103) 3.642 13.304 ( -2.103 2.103 2.103) 3.642 13.472 ( 3.583 -3.583 -3.583) 6.206 13.472 ( 3.583 -3.583 -3.583) 6.206 13.744 ( -4.737 4.737 4.737) 8.204 13.744 ( -4.737 4.737 4.737) 8.204 13.993 ( 1.054 -1.054 -1.054) 1.826 14.041 ( -5.603 5.603 5.603) 9.705 14.050 ( -5.741 5.741 5.741) 9.944 14.050 ( -5.741 5.741 5.741) 9.944 15.151 ( 0.765 -0.765 -0.765) 1.325 15.151 ( 0.765 -0.765 -0.765) 1.325 15.338 ( 1.114 -1.114 -1.114) 1.930 15.513 ( 4.186 -4.186 -4.186) 7.250 15.665 ( -0.651 0.651 0.651) 1.128 15.665 ( -0.651 0.651 0.651) 1.128 15.762 ( -5.802 5.802 5.802) 10.050 17.939 ( 2.530 -2.530 -2.530) 4.382======================= Grid point 2 (3/47) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( -15.170 15.170 15.170) 26.276 0.945 ( -15.170 15.170 15.170) 26.276 2.360 ( -31.893 31.893 31.893) 55.240 3.892 ( 3.510 -3.510 -3.510) 6.080 3.892 ( 3.510 -3.510 -3.510) 6.080 4.834 ( 3.289 -3.289 -3.289) 5.696 4.929 ( 1.692 -1.692 -1.692) 2.930 4.929 ( 1.692 -1.692 -1.692) 2.930 5.577 ( -10.404 10.404 10.404) 18.020 6.514 ( -1.031 1.031 1.031) 1.786 6.620 ( -3.972 3.972 3.972) 6.880 6.620 ( -3.972 3.972 3.972) 6.880 7.281 ( 7.153 -7.153 -7.153) 12.389 7.281 ( 7.153 -7.153 -7.153) 12.389 7.489 ( 0.740 -0.740 -0.740) 1.281 7.489 ( 0.740 -0.740 -0.740) 1.281 7.751 ( 4.540 -4.540 -4.540) 7.864 8.406 ( 5.513 -5.513 -5.513) 9.549 8.406 ( 5.513 -5.513 -5.513) 9.549 8.866 ( 7.743 -7.743 -7.743) 13.412 8.866 ( 7.743 -7.743 -7.743) 13.412 8.920 ( 5.866 -5.866 -5.866) 10.160 9.899 ( 2.746 -2.746 -2.746) 4.757 10.968 ( 12.111 -12.111 -12.111) 20.976 12.117 ( -2.152 2.152 2.152) 3.727 12.117 ( -2.152 2.152 2.152) 3.727 12.312 ( -6.248 6.248 6.248) 10.822 13.178 ( 1.030 -1.030 -1.030) 1.784 13.201 ( 1.059 -1.059 -1.059) 1.835 13.201 ( 1.059 -1.059 -1.059) 1.835 13.313 ( 3.762 -3.762 -3.762) 6.515 13.313 ( 3.762 -3.762 -3.762) 6.515 13.405 ( -2.082 2.082 2.082) 3.607 13.405 ( -2.082 2.082 2.082) 3.607 13.937 ( 2.134 -2.134 -2.134) 3.696 13.956 ( -6.800 6.800 6.800) 11.778 13.956 ( -6.800 6.800 6.800) 11.778 14.284 ( -7.507 7.507 7.507) 13.002 14.287 ( -7.093 7.093 7.093) 12.286 14.287 ( -7.093 7.093 7.093) 12.286 15.113 ( 1.375 -1.375 -1.375) 2.382 15.113 ( 1.375 -1.375 -1.375) 2.382 15.267 ( 4.355 -4.355 -4.355) 7.544 15.320 ( 4.906 -4.906 -4.906) 8.497 15.693 ( -0.849 0.849 0.849) 1.471 15.693 ( -0.849 0.849 0.849) 1.471 16.032 ( -8.945 8.945 8.945) 15.494 17.809 ( 4.713 -4.713 -4.713) 8.163======================= Grid point 3 (4/47) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.526 ( -17.435 17.435 17.435) 30.199 1.526 ( -17.435 17.435 17.435) 30.199 3.440 ( -28.549 28.549 28.549) 49.449 3.727 ( 5.935 -5.935 -5.935) 10.279 3.727 ( 5.935 -5.935 -5.935) 10.279 4.712 ( 3.347 -3.347 -3.347) 5.797 4.824 ( 4.266 -4.266 -4.266) 7.388 4.824 ( 4.266 -4.266 -4.266) 7.388 5.979 ( -11.703 11.703 11.703) 20.271 6.556 ( -1.228 1.228 1.228) 2.126 6.788 ( -5.063 5.063 5.063) 8.769 6.788 ( -5.063 5.063 5.063) 8.769 6.993 ( 7.914 -7.914 -7.914) 13.707 6.993 ( 7.914 -7.914 -7.914) 13.707 7.457 ( 1.166 -1.166 -1.166) 2.019 7.457 ( 1.166 -1.166 -1.166) 2.019 7.515 ( 8.856 -8.856 -8.856) 15.340 8.237 ( 4.041 -4.041 -4.041) 6.999 8.237 ( 4.041 -4.041 -4.041) 6.999 8.591 ( 7.195 -7.195 -7.195) 12.462 8.591 ( 7.195 -7.195 -7.195) 12.462 8.666 ( 8.133 -8.133 -8.133) 14.087 9.819 ( 1.519 -1.519 -1.519) 2.631 10.552 ( 10.731 -10.731 -10.731) 18.587 12.223 ( -3.799 3.799 3.799) 6.580 12.223 ( -3.799 3.799 3.799) 6.580 12.577 ( -8.658 8.658 8.658) 14.997 13.085 ( 5.430 -5.430 -5.430) 9.406 13.085 ( 5.430 -5.430 -5.430) 9.406 13.156 ( 0.272 -0.272 -0.272) 0.471 13.248 ( -0.351 0.351 0.351) 0.609 13.248 ( -0.351 0.351 0.351) 0.609 13.477 ( -1.562 1.562 1.562) 2.705 13.477 ( -1.562 1.562 1.562) 2.705 13.834 ( 3.868 -3.868 -3.868) 6.699 14.202 ( -6.717 6.717 6.717) 11.635 14.202 ( -6.717 6.717 6.717) 11.635 14.523 ( -5.831 5.831 5.831) 10.099 14.523 ( -5.831 5.831 5.831) 10.099 14.540 ( -6.587 6.587 6.587) 11.408 15.003 ( 8.251 -8.251 -8.251) 14.291 15.058 ( 1.635 -1.635 -1.635) 2.832 15.058 ( 1.635 -1.635 -1.635) 2.832 15.226 ( 2.026 -2.026 -2.026) 3.509 15.719 ( -0.576 0.576 0.576) 0.998 15.719 ( -0.576 0.576 0.576) 0.998 16.368 ( -9.679 9.679 9.679) 16.765 17.612 ( 6.328 -6.328 -6.328) 10.960======================= Grid point 4 (5/47) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.153 ( -17.054 17.054 17.054) 29.538 2.153 ( -17.054 17.054 17.054) 29.538 3.460 ( 9.067 -9.067 -9.067) 15.704 3.460 ( 9.067 -9.067 -9.067) 15.704 4.333 ( -20.482 20.482 20.482) 35.476 4.613 ( 2.077 -2.077 -2.077) 3.597 4.650 ( 4.753 -4.753 -4.753) 8.233 4.650 ( 4.753 -4.753 -4.753) 8.233 6.358 ( -8.794 8.794 8.794) 15.232 6.594 ( -0.829 0.829 0.829) 1.436 6.722 ( 4.950 -4.950 -4.950) 8.574 6.722 ( 4.950 -4.950 -4.950) 8.574 7.026 ( -6.330 6.330 6.330) 10.964 7.026 ( -6.330 6.330 6.330) 10.964 7.150 ( 10.579 -10.579 -10.579) 18.323 7.392 ( 2.777 -2.777 -2.777) 4.810 7.392 ( 2.777 -2.777 -2.777) 4.810 8.104 ( 3.360 -3.360 -3.360) 5.820 8.104 ( 3.360 -3.360 -3.360) 5.820 8.383 ( 7.004 -7.004 -7.004) 12.130 8.397 ( 3.371 -3.371 -3.371) 5.839 8.397 ( 3.371 -3.371 -3.371) 5.839 9.799 ( -0.335 0.335 0.335) 0.580 10.239 ( 6.624 -6.624 -6.624) 11.473 12.380 ( -4.878 4.878 4.878) 8.449 12.380 ( -4.878 4.878 4.878) 8.449 12.876 ( 5.981 -5.981 -5.981) 10.360 12.876 ( 5.981 -5.981 -5.981) 10.360 12.916 ( -10.189 10.189 10.189) 17.647 13.154 ( -0.044 0.044 0.044) 0.077 13.280 ( -1.081 1.081 1.081) 1.873 13.280 ( -1.081 1.081 1.081) 1.873 13.511 ( -0.408 0.408 0.408) 0.707 13.511 ( -0.408 0.408 0.408) 0.707 13.645 ( 6.912 -6.912 -6.912) 11.971 14.411 ( -4.770 4.770 4.770) 8.263 14.411 ( -4.770 4.770 4.770) 8.263 14.675 ( -2.514 2.514 2.514) 4.354 14.675 ( -2.514 2.514 2.514) 4.354 14.729 ( -3.784 3.784 3.784) 6.554 14.748 ( 5.430 -5.430 -5.430) 9.405 15.008 ( 0.991 -0.991 -0.991) 1.717 15.008 ( 0.991 -0.991 -0.991) 1.717 15.165 ( 1.301 -1.301 -1.301) 2.253 15.733 ( -0.185 0.185 0.185) 0.321 15.733 ( -0.185 0.185 0.185) 0.321 16.701 ( -8.854 8.854 8.854) 15.336 17.370 ( 7.104 -7.104 -7.104) 12.305======================= Grid point 5 (6/47) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.559 ( 0.000 -0.000 -0.000) 0.000 2.559 ( 0.000 -0.000 -0.000) 0.000 3.204 ( -0.000 0.000 0.000) 0.000 3.204 ( -0.000 0.000 0.000) 0.000 4.554 ( -0.000 0.000 0.000) 0.000 4.554 ( -0.000 0.000 0.000) 0.000 4.574 ( -0.000 0.000 0.000) 0.000 4.740 ( 0.000 -0.000 -0.000) 0.000 6.531 ( 0.000 -0.000 -0.000) 0.000 6.609 ( -0.000 0.000 0.000) 0.000 6.631 ( -0.000 0.000 0.000) 0.000 6.631 ( -0.000 0.000 0.000) 0.000 6.918 ( -0.000 0.000 0.000) 0.000 7.239 ( -0.000 0.000 0.000) 0.000 7.239 ( -0.000 0.000 0.000) 0.000 7.250 ( 0.000 -0.000 -0.000) 0.000 7.250 ( 0.000 -0.000 -0.000) 0.000 8.035 ( 0.000 -0.000 -0.000) 0.000 8.035 ( 0.000 -0.000 -0.000) 0.000 8.243 ( -0.000 0.000 0.000) 0.000 8.342 ( -0.000 0.000 0.000) 0.000 8.342 ( -0.000 0.000 0.000) 0.000 9.816 ( -0.000 0.000 0.000) 0.000 10.111 ( -0.000 0.000 0.000) 0.000 12.511 ( -0.000 0.000 0.000) 0.000 12.511 ( -0.000 0.000 0.000) 0.000 12.725 ( 0.000 -0.000 -0.000) 0.000 12.725 ( 0.000 -0.000 -0.000) 0.000 13.155 ( -0.000 0.000 0.000) 0.000 13.206 ( -0.000 0.000 0.000) 0.000 13.303 ( 0.000 -0.000 -0.000) 0.000 13.303 ( 0.000 -0.000 -0.000) 0.000 13.416 ( -0.000 0.000 0.000) 0.000 13.515 ( -0.000 0.000 0.000) 0.000 13.515 ( -0.000 0.000 0.000) 0.000 14.506 ( -0.000 0.000 0.000) 0.000 14.506 ( -0.000 0.000 0.000) 0.000 14.649 ( -0.000 0.000 0.000) 0.000 14.710 ( -0.000 0.000 0.000) 0.000 14.710 ( -0.000 0.000 0.000) 0.000 14.797 ( -0.000 0.000 0.000) 0.000 14.992 ( -0.000 0.000 0.000) 0.000 14.992 ( -0.000 0.000 0.000) 0.000 15.140 ( -0.000 0.000 0.000) 0.000 15.735 ( -0.000 0.000 0.000) 0.000 15.735 ( -0.000 0.000 0.000) 0.000 16.924 ( -0.000 0.000 0.000) 0.000 17.179 ( 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.750 ( 0.000 -0.000 31.588) 31.588 0.750 ( 0.000 -0.000 31.588) 31.588 1.130 ( 0.000 -0.000 46.625) 46.625 4.036 ( 0.000 -0.000 1.761) 1.761 4.036 ( 0.000 -0.000 1.761) 1.761 4.921 ( -0.000 0.000 -3.437) 3.437 4.921 ( -0.000 0.000 -3.437) 3.437 5.007 ( 0.000 -0.000 3.485) 3.485 5.268 ( 0.000 -0.000 8.815) 8.815 6.501 ( 0.000 -0.000 2.113) 2.113 6.501 ( 0.000 -0.000 2.113) 2.113 6.540 ( 0.000 -0.000 5.235) 5.235 7.451 ( -0.000 0.000 -6.466) 6.466 7.465 ( -0.000 0.000 -4.747) 4.747 7.465 ( -0.000 0.000 -4.747) 4.747 7.497 ( -0.000 0.000 -2.893) 2.893 7.927 ( 0.000 -0.000 3.839) 3.839 8.546 ( -0.000 0.000 -10.669) 10.669 8.546 ( -0.000 0.000 -10.669) 10.669 8.970 ( -0.000 0.000 -15.928) 15.928 9.116 ( -0.000 0.000 -3.294) 3.294 9.118 ( -0.000 0.000 -6.893) 6.893 9.953 ( -0.000 0.000 -6.351) 6.351 11.306 ( -0.000 0.000 -16.885) 16.885 12.036 ( -0.000 0.000 -1.556) 1.556 12.036 ( -0.000 0.000 -1.556) 1.556 12.200 ( 0.000 -0.000 10.007) 10.007 13.119 ( -0.000 0.000 -8.572) 8.572 13.222 ( -0.000 0.000 -3.177) 3.177 13.311 ( 0.000 -0.000 2.913) 2.913 13.311 ( 0.000 -0.000 2.913) 2.913 13.377 ( 0.000 -0.000 9.651) 9.651 13.468 ( -0.000 0.000 -4.022) 4.022 13.468 ( -0.000 0.000 -4.022) 4.022 13.672 ( 0.000 -0.000 1.464) 1.464 13.826 ( 0.000 -0.000 11.166) 11.166 13.987 ( -0.000 0.000 -2.252) 2.252 14.000 ( 0.000 -0.000 5.357) 5.357 14.118 ( 0.000 -0.000 13.352) 13.352 14.118 ( 0.000 -0.000 13.352) 13.352 15.137 ( -0.000 0.000 -2.030) 2.030 15.137 ( -0.000 0.000 -2.030) 2.030 15.334 ( -0.000 0.000 -1.777) 1.777 15.488 ( -0.000 0.000 -8.298) 8.298 15.698 ( 0.000 -0.000 3.557) 3.557 15.698 ( 0.000 -0.000 3.557) 3.557 15.759 ( 0.000 -0.000 8.284) 8.284 17.924 ( -0.000 0.000 -5.071) 5.071======================= Grid point 13 (8/47) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.973 ( 5.208 -5.208 34.211) 34.995 1.164 ( -3.565 3.565 30.993) 31.400 2.050 ( -25.614 25.614 35.526) 50.737 4.002 ( 4.091 -4.091 -0.054) 5.785 4.004 ( 3.985 -3.985 4.370) 7.131 4.831 ( 2.111 -2.111 -6.932) 7.547 4.847 ( 2.306 -2.306 -4.155) 5.282 5.053 ( 0.941 -0.941 5.888) 6.036 5.500 ( -7.256 7.256 12.471) 16.150 6.532 ( 0.099 -0.099 3.488) 3.491 6.571 ( -2.858 2.858 4.245) 5.861 6.639 ( -1.791 1.791 7.600) 8.011 7.259 ( 5.384 -5.384 -12.860) 14.945 7.326 ( 3.951 -3.951 -11.725) 12.988 7.436 ( -1.751 1.751 -6.161) 6.640 7.471 ( -0.892 0.892 -3.381) 3.609 7.898 ( 6.023 -6.023 4.662) 9.710 8.383 ( 1.864 -1.864 -11.154) 11.461 8.401 ( 1.410 -1.410 -10.721) 10.904 8.737 ( 1.258 -1.258 -19.456) 19.537 8.958 ( 4.933 -4.933 -9.090) 11.458 9.023 ( 4.194 -4.194 -3.928) 7.114 9.859 ( 0.262 -0.262 -8.672) 8.680 10.994 ( 6.510 -6.510 -20.396) 22.378 12.043 ( -2.262 2.262 -1.149) 3.399 12.063 ( -3.515 3.515 -1.279) 5.133 12.338 ( -1.289 1.289 11.135) 11.283 13.045 ( -2.052 2.052 -7.922) 8.437 13.193 ( -1.077 1.077 -4.071) 4.346 13.278 ( 2.831 -2.831 -1.816) 4.396 13.320 ( -0.221 0.221 -4.702) 4.712 13.388 ( 3.811 -3.811 1.715) 5.656 13.393 ( 4.145 -4.145 4.322) 7.284 13.534 ( 0.249 -0.249 12.055) 12.060 13.779 ( -6.902 6.902 2.366) 10.043 13.943 ( 0.774 -0.774 -3.466) 3.635 14.008 ( -3.288 3.288 11.801) 12.684 14.155 ( -6.396 6.396 6.117) 10.919 14.319 ( -2.316 2.316 14.563) 14.927 14.327 ( -2.807 2.807 14.605) 15.135 15.106 ( 0.572 -0.572 -1.938) 2.100 15.112 ( 0.358 -0.358 -2.611) 2.659 15.295 ( 1.608 -1.608 -2.454) 3.345 15.332 ( 2.937 -2.937 -10.117) 10.937 15.704 ( 1.580 -1.580 4.193) 4.751 15.742 ( 0.378 -0.378 4.181) 4.215 15.967 ( -6.304 6.304 10.110) 13.480 17.821 ( 2.392 -2.392 -7.317) 8.061======================= Grid point 14 (9/47) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( -5.641 5.641 31.641) 32.631 1.649 ( -7.075 7.075 29.508) 31.158 3.035 ( -27.227 27.227 21.537) 44.119 3.837 ( 7.724 -7.724 -3.981) 11.625 3.993 ( 6.171 -6.171 14.826) 17.204 4.669 ( 1.263 -1.263 -12.621) 12.746 4.725 ( 3.377 -3.377 -4.602) 6.632 5.078 ( 4.773 -4.773 8.230) 10.644 5.854 ( -9.761 9.761 12.057) 18.328 6.577 ( 0.211 -0.211 4.269) 4.280 6.736 ( -4.740 4.740 7.936) 10.388 6.785 ( -1.650 1.650 5.696) 6.156 6.940 ( 4.458 -4.458 -14.027) 15.379 7.006 ( 5.706 -5.706 -21.454) 22.921 7.399 ( -1.521 1.521 -6.548) 6.892 7.454 ( -0.441 0.441 -2.425) 2.504 7.770 ( 9.599 -9.599 4.925) 14.440 8.222 ( 1.632 -1.632 -9.142) 9.428 8.223 ( 3.103 -3.103 -11.088) 11.924 8.495 ( 1.545 -1.545 -13.725) 13.898 8.702 ( 6.724 -6.724 -9.208) 13.237 8.828 ( 7.910 -7.910 -4.455) 12.041 9.755 ( -0.929 0.929 -9.234) 9.327 10.575 ( 7.381 -7.381 -20.402) 22.917 12.121 ( -4.687 4.687 0.450) 6.644 12.164 ( -5.350 5.350 0.508) 7.583 12.534 ( -4.338 4.338 10.969) 12.568 13.019 ( -2.408 2.408 -6.689) 7.506 13.137 ( 4.584 -4.584 -6.415) 9.121 13.171 ( -0.058 0.058 -5.656) 5.657 13.195 ( 1.721 -1.721 -4.406) 5.034 13.345 ( 3.397 -3.397 5.065) 6.981 13.426 ( -0.072 0.072 5.556) 5.557 13.627 ( 2.791 -2.791 9.784) 10.550 13.865 ( 1.990 -1.990 -4.140) 5.007 14.023 ( -8.979 8.979 4.791) 13.572 14.232 ( -4.200 4.200 10.379) 11.958 14.397 ( -7.400 7.400 5.148) 11.663 14.547 ( -2.855 2.855 12.745) 13.369 14.561 ( -2.695 2.695 12.645) 13.207 15.008 ( 3.755 -3.755 -9.487) 10.871 15.066 ( 1.197 -1.197 -1.228) 2.091 15.136 ( 3.706 -3.706 -2.992) 6.035 15.242 ( 1.641 -1.641 -2.285) 3.257 15.733 ( 0.689 -0.689 4.745) 4.844 15.773 ( 1.027 -1.027 3.673) 3.950 16.263 ( -8.515 8.515 9.494) 15.334 17.644 ( 4.262 -4.262 -9.168) 10.972======================= Grid point 15 (10/47) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( -11.582 11.582 28.510) 32.880 2.176 ( -9.583 9.583 24.155) 27.697 3.554 ( 10.174 -10.174 -6.878) 15.948 3.674 ( -7.549 7.549 5.757) 12.130 4.065 ( 0.183 -0.183 8.118) 8.122 4.591 ( 2.987 -2.987 -5.045) 6.580 4.601 ( -5.231 5.231 4.660) 8.742 4.990 ( 10.687 -10.687 7.604) 16.919 6.214 ( -10.145 10.145 7.239) 16.070 6.578 ( 0.659 -0.659 -7.314) 7.373 6.600 ( 2.794 -2.794 -26.990) 27.278 6.660 ( 0.836 -0.836 -1.466) 1.883 6.968 ( -4.927 4.927 10.154) 12.314 7.028 ( -4.126 4.126 10.080) 11.647 7.347 ( -0.510 0.510 -6.784) 6.823 7.416 ( 3.470 -3.470 0.446) 4.927 7.560 ( 12.417 -12.417 5.226) 18.322 8.002 ( 1.239 -1.239 -15.435) 15.534 8.076 ( 1.385 -1.385 -9.925) 10.116 8.367 ( 1.185 -1.185 -2.738) 3.210 8.463 ( 4.680 -4.680 -6.952) 9.599 8.568 ( 9.227 -9.227 -3.333) 13.468 9.701 ( -3.444 3.444 -8.428) 9.734 10.209 ( 3.785 -3.785 -17.687) 18.479 12.272 ( -6.400 6.400 2.410) 9.366 12.321 ( -6.066 6.066 2.702) 8.994 12.796 ( -7.036 7.036 7.967) 12.746 12.924 ( 3.994 -3.994 -6.965) 8.968 12.934 ( 4.868 -4.868 -6.246) 9.295 13.096 ( -1.650 1.650 -4.120) 4.735 13.200 ( -3.132 3.132 -3.346) 5.552 13.329 ( 2.293 -2.293 2.602) 4.157 13.498 ( -0.420 0.420 5.288) 5.321 13.640 ( 4.042 -4.042 6.258) 8.476 13.741 ( 4.783 -4.783 -3.349) 7.548 14.278 ( -7.336 7.336 4.314) 11.236 14.434 ( -3.333 3.333 7.759) 9.079 14.589 ( -4.722 4.722 2.184) 7.026 14.683 ( 1.933 -1.933 -0.776) 2.841 14.738 ( -1.986 1.986 9.083) 9.507 14.833 ( 1.431 -1.431 0.964) 2.242 15.025 ( 1.411 -1.411 -0.065) 1.997 15.049 ( 3.187 -3.187 0.265) 4.514 15.179 ( 1.491 -1.491 -1.633) 2.667 15.775 ( 1.281 -1.281 5.974) 6.243 15.778 ( 1.546 -1.546 2.532) 3.345 16.580 ( -9.468 9.468 7.730) 15.461 17.410 ( 5.406 -5.406 -10.584) 13.057======================= Grid point 16 (11/47) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.503 ( -8.177 8.177 18.807) 22.078 2.533 ( -1.627 1.627 0.784) 2.431 3.303 ( 4.724 -4.724 5.785) 8.838 3.567 ( 17.678 -17.678 13.360) 28.347 4.197 ( -14.081 14.081 -12.721) 23.629 4.465 ( 1.858 -1.858 -6.518) 7.028 4.808 ( 9.693 -9.693 6.318) 15.094 4.918 ( -2.017 2.017 15.479) 15.740 6.279 ( -5.624 5.624 -26.642) 27.804 6.471 ( -4.511 4.511 0.713) 6.419 6.537 ( -3.741 3.741 -3.032) 6.098 6.677 ( 1.032 -1.032 4.509) 4.739 7.155 ( -1.949 1.949 4.227) 5.047 7.241 ( -0.158 0.158 -2.132) 2.144 7.249 ( -1.237 1.237 4.070) 4.431 7.285 ( 9.956 -9.956 12.405) 18.765 7.391 ( 5.920 -5.920 1.735) 8.551 7.860 ( -3.661 3.661 -11.792) 12.879 7.948 ( -1.647 1.647 -9.838) 10.110 8.328 ( 1.002 -1.002 -4.919) 5.119 8.353 ( 1.202 -1.202 3.221) 3.642 8.379 ( 4.015 -4.015 2.080) 6.047 9.708 ( -4.729 4.729 -8.079) 10.488 10.003 ( -2.206 2.206 -12.513) 12.896 12.462 ( -5.712 5.712 3.443) 8.781 12.490 ( -3.679 3.679 2.481) 5.765 12.705 ( 2.644 -2.644 -7.362) 8.257 12.740 ( 3.865 -3.865 -5.412) 7.692 13.100 ( -2.024 2.024 -3.609) 4.606 13.109 ( -8.382 8.382 5.624) 13.120 13.243 ( -3.211 3.211 -2.754) 5.311 13.258 ( 3.534 -3.534 -5.413) 7.367 13.560 ( 4.702 -4.702 -1.677) 6.857 13.568 ( 0.331 -0.331 6.475) 6.492 13.625 ( 5.622 -5.622 8.275) 11.476 14.439 ( -4.424 4.424 -1.608) 6.460 14.527 ( 0.924 -0.924 0.690) 1.478 14.593 ( 0.797 -0.797 -1.292) 1.715 14.690 ( -2.569 2.569 2.208) 4.252 14.840 ( 0.550 -0.550 4.916) 4.977 14.860 ( 3.569 -3.569 6.244) 8.029 14.999 ( 0.951 -0.951 0.618) 1.480 15.001 ( 0.986 -0.986 0.395) 1.449 15.143 ( 0.508 -0.508 -0.218) 0.751 15.763 ( 1.582 -1.582 1.363) 2.620 15.809 ( 2.357 -2.357 7.131) 7.872 16.871 ( -6.989 6.989 4.965) 11.061 17.159 ( 3.704 -3.704 -10.304) 11.559======================= Grid point 17 (12/47) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.191 ( 14.002 -14.002 -21.284) 29.071 2.538 ( 14.023 -14.023 -1.439) 19.884 3.517 ( -4.379 4.379 17.464) 18.530 3.533 ( 3.240 -3.240 25.127) 25.541 4.302 ( -1.417 1.417 -13.506) 13.653 4.378 ( -3.227 3.227 -8.291) 9.464 4.732 ( 3.211 -3.211 6.442) 7.882 4.915 ( 7.712 -7.712 7.513) 13.243 6.240 ( -13.723 13.723 -21.387) 28.880 6.431 ( 3.956 -3.956 -6.379) 8.485 6.615 ( -0.442 0.442 2.186) 2.273 6.757 ( -3.431 3.431 8.674) 9.939 7.055 ( 5.356 -5.356 -7.903) 10.947 7.207 ( 3.470 -3.470 1.155) 5.042 7.245 ( 3.757 -3.757 8.662) 10.162 7.369 ( -0.663 0.663 11.262) 11.301 7.399 ( -1.874 1.874 4.005) 4.803 7.903 ( -8.896 8.896 -6.645) 14.229 7.963 ( -6.946 6.946 -4.882) 10.970 8.294 ( -2.776 2.776 -3.820) 5.478 8.392 ( -0.157 0.157 7.455) 7.458 8.449 ( -2.840 2.840 8.823) 9.694 9.705 ( -3.678 3.678 -8.447) 9.921 10.046 ( -9.858 9.858 -5.217) 14.886 12.394 ( 4.803 -4.803 -7.803) 10.345 12.468 ( 4.809 -4.809 -2.649) 7.299 12.773 ( -6.919 6.919 3.041) 10.247 12.776 ( -6.603 6.603 1.996) 9.549 13.020 ( 7.815 -7.815 -8.067) 13.682 13.102 ( -1.738 1.738 -3.422) 4.213 13.268 ( -1.612 1.612 -0.509) 2.335 13.275 ( -1.550 1.550 -1.453) 2.630 13.471 ( 1.630 -1.630 -2.148) 3.151 13.631 ( 1.652 -1.652 7.829) 8.170 13.671 ( -0.055 0.055 11.130) 11.130 14.417 ( 4.694 -4.694 -6.303) 9.154 14.490 ( -2.455 2.455 -3.168) 4.700 14.581 ( 0.982 -0.982 0.418) 1.451 14.744 ( 1.172 -1.172 1.776) 2.430 14.818 ( 3.539 -3.539 3.417) 6.060 14.823 ( 4.468 -4.468 1.982) 6.622 14.991 ( -0.639 0.639 -0.129) 0.913 15.010 ( -0.342 0.342 1.981) 2.039 15.151 ( -0.720 0.720 1.087) 1.489 15.739 ( 1.274 -1.274 0.240) 1.817 15.831 ( 3.242 -3.242 7.533) 8.818 16.784 ( 7.314 -7.314 -9.670) 14.159 17.236 ( -9.245 9.245 3.001) 13.415======================= Grid point 18 (13/47) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 16.438 -16.438 -22.390) 32.276 2.058 ( 21.924 -21.924 -1.030) 31.022 3.676 ( 15.656 -15.656 -6.629) 23.113 3.743 ( -0.852 0.852 9.558) 9.634 3.910 ( 8.070 -8.070 8.080) 13.983 4.461 ( -10.685 10.685 -6.528) 16.461 4.780 ( -0.664 0.664 5.345) 5.427 4.942 ( 0.290 -0.290 6.077) 6.091 6.112 ( 9.438 -9.438 -8.834) 16.006 6.497 ( -19.744 19.744 -11.494) 30.196 6.605 ( 2.494 -2.494 1.995) 4.052 6.832 ( 5.545 -5.545 -7.019) 10.524 6.993 ( 10.118 -10.118 0.253) 14.311 7.019 ( -6.052 6.052 13.316) 15.829 7.365 ( -4.067 4.067 0.230) 5.756 7.445 ( -1.239 1.239 -1.097) 2.067 7.576 ( -2.502 2.502 14.650) 15.072 8.086 ( -9.994 9.994 -2.605) 14.371 8.107 ( -7.502 7.502 -1.792) 10.760 8.396 ( -8.429 8.429 -0.751) 11.944 8.513 ( -3.672 3.672 5.959) 7.905 8.685 ( -5.276 5.276 11.805) 13.965 9.717 ( -4.701 4.701 -5.460) 8.603 10.312 ( -14.608 14.608 0.242) 20.661 12.200 ( 3.244 -3.244 -7.726) 8.985 12.316 ( 4.996 -4.996 -1.972) 7.335 12.692 ( 8.292 -8.292 -6.955) 13.634 12.982 ( -6.438 6.438 2.666) 9.487 13.010 ( -5.993 5.993 4.664) 9.673 13.114 ( -2.549 2.549 -1.482) 3.898 13.245 ( 1.422 -1.422 -0.793) 2.162 13.286 ( -0.069 0.069 0.316) 0.331 13.402 ( 0.965 -0.965 -4.460) 4.664 13.665 ( 4.005 -4.005 8.757) 10.429 13.815 ( -2.225 2.225 6.071) 6.837 14.185 ( 6.034 -6.034 -10.478) 13.513 14.403 ( 7.668 -7.668 0.763) 10.871 14.538 ( 2.617 -2.617 -5.075) 6.282 14.660 ( 5.910 -5.910 -0.936) 8.410 14.674 ( 8.206 -8.206 -1.101) 11.658 14.866 ( -5.946 5.946 2.029) 8.650 15.038 ( -2.163 2.163 1.302) 3.325 15.064 ( -1.302 1.302 3.889) 4.303 15.196 ( -1.828 1.828 1.157) 2.832 15.709 ( 0.970 -0.970 -0.795) 1.586 15.829 ( 3.971 -3.971 6.309) 8.446 16.475 ( 8.602 -8.602 -9.580) 15.484 17.490 ( -8.646 8.646 3.173) 12.632======================= Grid point 19 (14/47) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.938 ( 14.855 -14.855 -17.015) 27.034 1.542 ( 22.464 -22.464 3.330) 31.942 2.822 ( 32.775 -32.775 -17.218) 49.445 3.830 ( -1.649 1.649 2.261) 3.248 4.046 ( 2.453 -2.453 14.794) 15.195 4.665 ( -9.998 9.998 -2.588) 14.374 4.862 ( -1.894 1.894 2.502) 3.665 4.963 ( -0.599 0.599 -2.042) 2.210 5.761 ( 12.569 -12.569 -4.484) 18.332 6.563 ( 2.766 -2.766 1.880) 4.340 6.644 ( 4.114 -4.114 -4.906) 7.611 6.760 ( 7.301 -7.301 0.607) 10.343 6.921 ( -19.079 19.079 -3.885) 27.260 7.296 ( -4.594 4.594 10.301) 12.179 7.438 ( -2.587 2.587 -0.511) 3.695 7.453 ( -1.802 1.802 -3.058) 3.981 7.770 ( -2.159 2.159 7.709) 8.292 8.274 ( -7.411 7.411 -0.393) 10.488 8.281 ( -8.168 8.168 0.494) 11.562 8.644 ( -11.375 11.375 0.924) 16.113 8.712 ( -8.345 8.345 2.777) 12.124 8.925 ( -4.765 4.765 7.492) 10.077 9.798 ( -5.540 5.540 -1.877) 8.057 10.712 ( -16.626 16.626 3.121) 23.719 12.072 ( 1.154 -1.154 -4.793) 5.063 12.195 ( 3.883 -3.883 -0.600) 5.525 12.436 ( 8.023 -8.023 -2.960) 11.726 13.082 ( -2.889 2.889 -1.628) 4.399 13.185 ( -2.199 2.199 3.239) 4.491 13.234 ( -3.044 3.044 0.475) 4.331 13.235 ( -5.132 5.132 3.350) 7.994 13.292 ( 0.027 -0.027 0.912) 0.913 13.324 ( 0.620 -0.620 -4.976) 5.053 13.638 ( 7.558 -7.558 8.801) 13.846 13.910 ( -1.952 1.952 2.057) 3.443 13.915 ( 4.665 -4.665 -11.654) 13.392 14.191 ( 10.465 -10.465 0.582) 14.812 14.359 ( 6.495 -6.495 -4.573) 10.261 14.430 ( 10.007 -10.007 -2.386) 14.352 14.469 ( 8.711 -8.711 -1.309) 12.389 15.034 ( -5.154 5.154 -0.627) 7.316 15.101 ( -1.739 1.739 1.153) 2.716 15.193 ( -5.798 5.798 4.806) 9.504 15.258 ( -2.559 2.559 0.387) 3.640 15.677 ( 0.671 -0.671 -1.040) 1.408 15.789 ( 4.078 -4.078 3.099) 6.547 16.168 ( 9.303 -9.303 -5.771) 14.366 17.709 ( -7.082 7.082 1.950) 10.204======================= Grid point 20 (15/47) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( 12.502 -12.502 0.000) 17.681 1.055 ( 21.924 -21.924 0.000) 31.005 1.854 ( 37.831 -37.831 0.000) 53.502 3.900 ( -3.281 3.281 0.000) 4.639 4.073 ( 2.597 -2.597 0.000) 3.673 4.843 ( -6.004 6.004 0.000) 8.491 4.919 ( -1.730 1.730 0.000) 2.447 4.963 ( -0.749 0.749 0.000) 1.059 5.446 ( 11.099 -11.099 0.000) 15.697 6.525 ( 2.164 -2.164 0.000) 3.060 6.529 ( 2.257 -2.257 0.000) 3.192 6.602 ( 5.389 -5.389 0.000) 7.622 7.288 ( -11.925 11.925 0.000) 16.864 7.459 ( -2.493 2.493 0.000) 3.526 7.463 ( -2.161 2.161 0.000) 3.056 7.484 ( -1.590 1.590 0.000) 2.248 7.854 ( -1.208 1.208 0.000) 1.708 8.447 ( -7.580 7.580 0.000) 10.720 8.484 ( -7.660 7.660 0.000) 10.833 8.917 ( -10.499 10.499 0.000) 14.848 8.936 ( -8.424 8.424 0.000) 11.914 9.071 ( -3.698 3.698 0.000) 5.230 9.914 ( -4.634 4.634 0.000) 6.554 11.117 ( -14.791 14.791 0.000) 20.917 12.035 ( -0.308 0.308 0.000) 0.436 12.117 ( 2.565 -2.565 0.000) 3.628 12.246 ( 6.586 -6.586 0.000) 9.313 13.141 ( -3.253 3.253 0.000) 4.600 13.214 ( -0.631 0.631 0.000) 0.893 13.264 ( 0.406 -0.406 0.000) 0.574 13.283 ( 0.729 -0.729 0.000) 1.031 13.378 ( -5.528 5.528 0.000) 7.817 13.390 ( -5.065 5.065 0.000) 7.163 13.489 ( 8.724 -8.724 0.000) 12.338 13.753 ( 2.873 -2.873 0.000) 4.063 13.936 ( 7.480 -7.480 0.000) 10.579 13.974 ( 0.814 -0.814 0.000) 1.151 14.161 ( 7.277 -7.277 0.000) 10.291 14.178 ( 9.212 -9.212 0.000) 13.027 14.240 ( 9.531 -9.531 0.000) 13.479 15.109 ( -2.260 2.260 0.000) 3.196 15.142 ( -1.056 1.056 0.000) 1.494 15.309 ( -1.912 1.912 0.000) 2.704 15.399 ( -7.250 7.250 0.000) 10.253 15.658 ( 0.325 -0.325 0.000) 0.460 15.719 ( 2.946 -2.946 0.000) 4.167 15.914 ( 9.005 -9.005 0.000) 12.735 17.864 ( -4.989 4.989 0.000) 7.056======================= Grid point 23 (16/47) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.490 ( 0.000 -0.000 30.734) 30.734 1.490 ( 0.000 -0.000 30.734) 30.734 2.188 ( 0.000 -0.000 42.717) 42.717 4.044 ( -0.000 0.000 -2.121) 2.121 4.044 ( -0.000 0.000 -2.121) 2.121 4.841 ( -0.000 0.000 -2.353) 2.353 4.841 ( -0.000 0.000 -2.353) 2.353 5.133 ( 0.000 -0.000 7.195) 7.195 5.588 ( 0.000 -0.000 18.245) 18.245 6.590 ( 0.000 -0.000 5.680) 5.680 6.590 ( 0.000 -0.000 5.680) 5.680 6.721 ( 0.000 -0.000 9.937) 9.937 7.229 ( -0.000 0.000 -12.097) 12.097 7.237 ( -0.000 0.000 -15.557) 15.557 7.237 ( -0.000 0.000 -15.557) 15.557 7.352 ( -0.000 0.000 -11.080) 11.080 8.068 ( 0.000 -0.000 8.195) 8.195 8.262 ( -0.000 0.000 -11.553) 11.553 8.262 ( -0.000 0.000 -11.553) 11.553 8.503 ( -0.000 0.000 -20.483) 20.483 8.887 ( -0.000 0.000 -12.321) 12.321 9.010 ( -0.000 0.000 -6.011) 6.011 9.741 ( -0.000 0.000 -11.233) 11.233 10.804 ( -0.000 0.000 -24.321) 24.321 11.997 ( -0.000 0.000 -1.418) 1.418 11.997 ( -0.000 0.000 -1.418) 1.418 12.459 ( 0.000 -0.000 11.114) 11.114 12.932 ( -0.000 0.000 -6.660) 6.660 13.126 ( -0.000 0.000 -4.704) 4.704 13.252 ( -0.000 0.000 -6.404) 6.404 13.252 ( -0.000 0.000 -6.404) 6.404 13.514 ( 0.000 -0.000 5.900) 5.900 13.514 ( 0.000 -0.000 5.900) 5.900 13.700 ( 0.000 -0.000 16.710) 16.710 13.713 ( 0.000 -0.000 1.923) 1.923 13.895 ( -0.000 0.000 -5.692) 5.692 14.098 ( 0.000 -0.000 11.159) 11.159 14.161 ( 0.000 -0.000 7.709) 7.709 14.480 ( 0.000 -0.000 15.834) 15.834 14.480 ( 0.000 -0.000 15.834) 15.834 15.098 ( -0.000 0.000 -0.432) 0.432 15.098 ( -0.000 0.000 -0.432) 0.432 15.219 ( -0.000 0.000 -13.689) 13.689 15.291 ( -0.000 0.000 -1.585) 1.585 15.801 ( 0.000 -0.000 4.727) 4.727 15.801 ( 0.000 -0.000 4.727) 4.727 16.005 ( 0.000 -0.000 11.742) 11.742 17.751 ( -0.000 0.000 -9.390) 9.390======================= Grid point 24 (17/47) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.820 ( 2.285 -2.285 35.958) 36.102 1.880 ( -2.869 2.869 29.010) 29.292 2.821 ( -12.236 12.236 28.937) 33.716 3.944 ( 4.817 -4.817 -4.779) 8.322 4.096 ( -6.792 6.792 2.183) 9.851 4.718 ( 8.156 -8.156 -1.007) 11.578 4.775 ( 3.630 -3.630 -1.655) 5.393 5.236 ( 0.170 -0.170 9.444) 9.447 5.864 ( -3.277 3.277 18.228) 18.808 6.661 ( 0.807 -0.807 7.498) 7.585 6.729 ( -4.414 4.414 9.222) 11.136 6.832 ( 5.352 -5.352 -8.343) 11.265 6.874 ( 7.776 -7.776 -25.839) 28.082 6.895 ( 0.632 -0.632 -0.447) 1.000 7.202 ( -5.425 5.425 -13.464) 15.496 7.301 ( -6.448 6.448 -12.851) 15.758 7.986 ( 7.365 -7.365 -4.215) 11.236 8.129 ( 0.632 -0.632 -9.948) 9.988 8.184 ( 2.745 -2.745 -2.513) 4.624 8.349 ( -3.343 3.343 -8.511) 9.736 8.687 ( 3.363 -3.363 -13.431) 14.249 8.892 ( 3.312 -3.312 -7.110) 8.514 9.600 ( -0.396 0.396 -12.812) 12.824 10.447 ( 4.694 -4.694 -24.845) 25.717 12.023 ( -3.249 3.249 -0.459) 4.618 12.036 ( -4.252 4.252 -0.759) 6.062 12.603 ( -1.385 1.385 10.955) 11.128 12.890 ( -2.121 2.121 -5.017) 5.846 13.083 ( -1.201 1.201 -4.916) 5.201 13.142 ( 2.605 -2.605 -7.042) 7.948 13.159 ( 1.238 -1.238 -7.207) 7.416 13.508 ( 4.543 -4.543 5.259) 8.303 13.546 ( 2.420 -2.420 6.430) 7.284 13.774 ( -0.296 0.296 2.861) 2.891 13.822 ( -0.260 0.260 -5.273) 5.286 13.941 ( -4.305 4.305 13.876) 15.153 14.264 ( -2.746 2.746 9.475) 10.240 14.313 ( -5.052 5.052 6.824) 9.880 14.667 ( -0.829 0.829 13.324) 13.376 14.674 ( -1.255 1.255 13.144) 13.263 14.986 ( 4.083 -4.083 -11.008) 12.430 15.096 ( 1.047 -1.047 1.988) 2.478 15.135 ( -0.737 0.737 -0.612) 1.208 15.258 ( 1.344 -1.344 -1.298) 2.302 15.837 ( 1.325 -1.325 6.332) 6.604 15.845 ( 0.908 -0.908 4.263) 4.452 16.210 ( -5.005 5.005 10.095) 12.329 17.601 ( 2.316 -2.316 -11.062) 11.537======================= Grid point 25 (18/47) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.263 ( -0.491 0.491 41.219) 41.225 2.287 ( -4.540 4.540 23.041) 23.919 3.332 ( -14.778 14.778 3.874) 21.255 3.724 ( 8.587 -8.587 -4.019) 12.791 4.457 ( -4.902 4.902 -0.018) 6.933 4.466 ( 5.192 -5.192 18.578) 19.976 4.643 ( 5.083 -5.083 -2.592) 7.641 5.291 ( 6.024 -6.024 9.087) 12.455 6.115 ( -3.288 3.288 4.650) 6.575 6.363 ( 5.065 -5.065 -25.108) 26.110 6.462 ( 3.082 -3.082 -16.994) 17.544 6.737 ( 1.292 -1.292 7.898) 8.106 6.989 ( -5.245 5.245 11.906) 14.027 7.075 ( -2.918 2.918 11.642) 12.352 7.173 ( -5.004 5.004 -11.910) 13.854 7.333 ( -7.533 7.533 -9.575) 14.324 7.703 ( 5.959 -5.959 -14.191) 16.504 7.979 ( 1.758 -1.758 -11.293) 11.563 8.081 ( 8.282 -8.282 7.112) 13.702 8.363 ( -0.630 0.630 0.160) 0.905 8.446 ( 3.411 -3.411 -12.101) 13.027 8.693 ( 6.118 -6.118 -6.581) 10.870 9.479 ( -3.101 3.101 -13.714) 14.398 10.047 ( 3.887 -3.887 -23.281) 23.921 12.140 ( -6.198 6.198 1.042) 8.827 12.171 ( -7.149 7.149 0.283) 10.114 12.786 ( -3.193 3.193 9.802) 10.792 12.889 ( -1.048 1.048 -4.282) 4.531 12.967 ( 4.611 -4.611 -7.022) 9.583 13.027 ( 1.165 -1.165 -5.857) 6.085 13.079 ( -2.564 2.564 -4.840) 6.048 13.448 ( 4.722 -4.722 2.825) 7.251 13.581 ( 0.944 -0.944 6.436) 6.573 13.707 ( 1.058 -1.058 -7.217) 7.371 13.841 ( 1.875 -1.875 5.845) 6.418 14.193 ( -5.199 5.199 7.942) 10.823 14.437 ( -3.454 3.454 6.858) 8.420 14.506 ( -5.013 5.013 3.836) 8.061 14.733 ( 4.576 -4.576 -5.216) 8.312 14.819 ( -0.804 0.804 8.561) 8.636 14.856 ( -1.496 1.496 4.851) 5.292 15.094 ( 2.366 -2.366 4.463) 5.578 15.144 ( 2.298 -2.298 3.872) 5.055 15.202 ( 1.772 -1.772 -1.006) 2.700 15.856 ( 1.898 -1.898 3.196) 4.174 15.903 ( 0.981 -0.981 9.096) 9.202 16.457 ( -7.402 7.402 6.796) 12.480 17.385 ( 4.098 -4.098 -12.422) 13.707======================= Grid point 26 (19/47) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.547 ( 0.186 -0.186 5.456) 5.462 2.737 ( 1.241 -1.241 34.060) 34.105 3.520 ( 6.766 -6.766 6.185) 11.394 3.686 ( -17.927 17.927 -6.484) 26.168 4.179 ( 16.924 -16.924 14.792) 28.136 4.482 ( 4.869 -4.869 -4.697) 8.336 4.942 ( -9.121 9.121 11.461) 17.255 5.137 ( 12.064 -12.064 4.183) 17.566 5.830 ( -1.789 1.789 -32.916) 33.013 6.379 ( -5.886 5.886 -3.519) 9.037 6.410 ( -3.680 3.680 8.209) 9.720 6.788 ( 2.162 -2.162 7.689) 8.275 7.132 ( -3.417 3.417 -10.813) 11.843 7.160 ( -0.864 0.864 1.984) 2.330 7.293 ( -2.627 2.627 11.100) 11.705 7.366 ( -4.736 4.736 -16.726) 18.017 7.518 ( 0.986 -0.986 6.568) 6.714 7.788 ( 1.015 -1.015 -13.122) 13.200 7.934 ( 12.492 -12.492 10.107) 20.353 8.265 ( 0.921 -0.921 -9.786) 9.872 8.378 ( -0.393 0.393 0.078) 0.561 8.504 ( 4.601 -4.601 0.047) 6.507 9.434 ( -6.618 6.618 -13.611) 16.518 9.758 ( -1.524 1.524 -19.231) 19.352 12.331 ( -7.970 7.970 2.470) 11.538 12.367 ( -8.202 8.202 1.402) 11.684 12.718 ( 6.222 -6.222 -7.835) 11.782 12.775 ( 4.423 -4.423 -5.389) 8.256 13.003 ( -2.425 2.425 -3.352) 4.796 13.026 ( -5.330 5.330 7.950) 10.955 13.113 ( -4.193 4.193 -3.362) 6.816 13.333 ( 5.985 -5.985 -1.669) 8.627 13.592 ( 1.588 -1.588 -6.097) 6.498 13.651 ( -0.214 0.214 6.503) 6.510 13.844 ( 4.071 -4.071 7.141) 9.172 14.324 ( -2.732 2.732 -2.617) 4.667 14.545 ( -0.355 0.355 1.038) 1.153 14.631 ( 1.407 -1.407 3.026) 3.621 14.645 ( -3.969 3.969 3.372) 6.548 14.903 ( -0.084 0.084 3.928) 3.929 14.934 ( -0.584 0.584 2.115) 2.270 15.083 ( 3.492 -3.492 4.858) 6.927 15.093 ( 3.804 -3.804 1.380) 5.554 15.181 ( 1.894 -1.894 3.750) 4.608 15.834 ( 2.465 -2.465 2.072) 4.055 15.988 ( 2.518 -2.518 11.512) 12.050 16.721 ( -9.442 9.442 4.128) 13.976 17.121 ( 5.060 -5.060 -13.548) 15.322======================= Grid point 27 (20/47) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.323 ( 13.449 -13.449 -11.347) 22.147 2.844 ( 10.954 -10.954 6.793) 16.916 3.628 ( -2.903 2.903 15.620) 16.151 4.021 ( -2.948 2.948 16.070) 16.602 4.119 ( 3.119 -3.119 14.685) 15.333 4.301 ( 4.082 -4.082 -7.534) 9.491 4.928 ( 8.103 -8.103 3.615) 12.016 5.046 ( 0.465 -0.465 -4.532) 4.579 5.643 ( -10.566 10.566 -26.496) 30.418 6.492 ( 3.454 -3.454 2.149) 5.336 6.574 ( -7.045 7.045 5.965) 11.613 6.829 ( 1.372 -1.372 8.159) 8.387 7.048 ( 0.935 -0.935 -8.948) 9.045 7.149 ( -2.993 2.993 -3.307) 5.372 7.396 ( 0.048 -0.048 -1.206) 1.208 7.404 ( -7.612 7.612 -1.673) 10.894 7.529 ( 6.903 -6.903 5.282) 11.099 7.733 ( -6.143 6.143 -3.197) 9.257 7.786 ( 7.052 -7.052 6.722) 12.028 8.169 ( -1.936 1.936 -8.062) 8.514 8.436 ( -4.736 4.736 3.219) 7.431 8.501 ( 1.389 -1.389 7.600) 7.850 9.446 ( -7.113 7.113 -12.638) 16.153 9.700 ( -9.521 9.521 -11.703) 17.839 12.442 ( 6.123 -6.123 -5.722) 10.379 12.528 ( -1.447 1.447 1.682) 2.649 12.612 ( -7.856 7.856 -0.245) 11.113 12.640 ( -2.193 2.193 -2.601) 4.048 13.020 ( -1.932 1.932 -2.658) 3.811 13.127 ( 7.607 -7.607 -4.130) 11.523 13.183 ( -4.053 4.053 -1.972) 6.061 13.211 ( -3.285 3.285 3.256) 5.674 13.501 ( 1.704 -1.704 -2.882) 3.757 13.737 ( -0.345 0.345 6.637) 6.655 13.839 ( 3.386 -3.386 7.847) 9.193 14.334 ( -3.703 3.703 -4.914) 7.181 14.474 ( 4.652 -4.652 -3.595) 7.497 14.670 ( 1.469 -1.469 5.405) 5.790 14.765 ( -2.163 2.163 2.992) 4.278 14.910 ( 2.591 -2.591 -2.110) 4.228 14.924 ( 0.750 -0.750 1.877) 2.156 15.029 ( 4.557 -4.557 1.791) 6.689 15.053 ( 1.247 -1.247 2.970) 3.454 15.179 ( 1.650 -1.650 3.020) 3.816 15.793 ( 2.488 -2.488 1.028) 3.666 16.045 ( 4.549 -4.549 11.970) 13.590 16.818 ( 6.073 -6.073 -11.335) 14.222 17.013 ( -10.930 10.930 0.558) 15.467======================= Grid point 28 (21/47) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.784 ( 19.177 -19.177 -10.338) 29.024 2.504 ( 17.718 -17.718 -1.040) 25.078 3.881 ( -0.250 0.250 12.772) 12.776 4.023 ( 13.927 -13.927 -4.255) 20.150 4.167 ( -4.678 4.678 -9.498) 11.574 4.220 ( 5.108 -5.108 22.659) 23.782 4.848 ( 2.412 -2.412 2.789) 4.406 4.988 ( 2.559 -2.559 -2.631) 4.474 5.756 ( -23.787 23.787 -15.173) 36.904 6.322 ( 9.393 -9.393 -2.301) 13.481 6.707 ( 1.791 -1.791 5.241) 5.821 6.864 ( 3.951 -3.951 -6.483) 8.559 7.033 ( -5.620 5.620 12.067) 14.450 7.236 ( -1.500 1.500 1.611) 2.664 7.301 ( 8.556 -8.556 -0.461) 12.108 7.349 ( -2.352 2.352 -8.470) 9.100 7.669 ( -5.989 5.989 8.126) 11.737 7.788 ( -6.189 6.189 -2.541) 9.114 7.901 ( -7.279 7.279 0.349) 10.300 8.191 ( -6.534 6.534 -3.680) 9.946 8.550 ( 0.170 -0.170 4.470) 4.476 8.653 ( -6.398 6.398 6.370) 11.066 9.494 ( -7.332 7.332 -6.951) 12.483 9.913 ( -15.725 15.725 -4.220) 22.635 12.227 ( 5.562 -5.562 -4.611) 9.117 12.418 ( 5.304 -5.304 -1.213) 7.599 12.761 ( -0.575 0.575 -1.753) 1.932 12.832 ( -8.610 8.610 1.509) 12.270 12.949 ( 0.890 -0.890 0.295) 1.293 13.037 ( -1.932 1.932 -1.546) 3.140 13.248 ( -2.653 2.653 -0.706) 3.818 13.254 ( 0.260 -0.260 -0.579) 0.686 13.427 ( 2.899 -2.899 -1.038) 4.229 13.814 ( 0.359 -0.359 6.006) 6.027 13.869 ( 0.921 -0.921 4.738) 4.914 14.261 ( 8.377 -8.377 -5.387) 13.015 14.407 ( -5.275 5.275 -2.407) 7.838 14.637 ( 6.181 -6.181 2.753) 9.164 14.773 ( 3.394 -3.394 0.606) 4.837 14.819 ( 1.132 -1.132 -1.982) 2.548 14.869 ( 7.639 -7.639 1.303) 10.882 14.987 ( -2.414 2.414 -0.136) 3.416 15.082 ( -0.479 0.479 2.654) 2.739 15.181 ( -0.076 0.076 0.874) 0.881 15.744 ( 2.181 -2.181 0.127) 3.087 16.043 ( 6.205 -6.205 8.338) 12.105 16.540 ( 6.343 -6.343 -8.914) 12.647 17.284 ( -10.606 10.606 1.015) 15.033======================= Grid point 29 (22/47) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( 19.203 -19.203 0.000) 27.157 2.050 ( 19.827 -19.827 0.000) 28.040 3.466 ( 28.029 -28.029 0.000) 39.639 3.868 ( 3.219 -3.219 0.000) 4.552 4.248 ( 4.944 -4.944 0.000) 6.992 4.370 ( -12.788 12.788 0.000) 18.085 4.848 ( -0.543 0.543 0.000) 0.768 4.915 ( -0.227 0.227 0.000) 0.321 6.038 ( 12.237 -12.237 0.000) 17.305 6.320 ( -26.806 26.806 0.000) 37.909 6.684 ( 3.996 -3.996 0.000) 5.651 6.692 ( 4.468 -4.468 0.000) 6.318 7.003 ( 11.450 -11.450 0.000) 16.193 7.293 ( -5.368 5.368 0.000) 7.592 7.329 ( -2.957 2.957 0.000) 4.182 7.360 ( -3.861 3.861 0.000) 5.461 7.776 ( -1.463 1.463 0.000) 2.068 8.039 ( -12.039 12.039 0.000) 17.026 8.076 ( -8.214 8.214 0.000) 11.617 8.384 ( -10.452 10.452 0.000) 14.782 8.598 ( -2.733 2.733 0.000) 3.865 8.844 ( -5.942 5.942 0.000) 8.404 9.629 ( -7.108 7.108 0.000) 10.053 10.303 ( -18.212 18.212 0.000) 25.756 12.093 ( 3.261 -3.261 0.000) 4.611 12.292 ( 4.682 -4.682 0.000) 6.621 12.610 ( 7.990 -7.990 0.000) 11.300 13.001 ( -4.130 4.130 0.000) 5.841 13.076 ( -6.859 6.859 0.000) 9.700 13.109 ( -5.533 5.533 0.000) 7.825 13.229 ( 0.969 -0.969 0.000) 1.370 13.289 ( -1.029 1.029 0.000) 1.456 13.345 ( 3.030 -3.030 0.000) 4.285 13.849 ( 0.861 -0.861 0.000) 1.218 13.893 ( -0.679 0.679 0.000) 0.961 13.980 ( 10.926 -10.926 0.000) 15.451 14.443 ( 2.079 -2.079 0.000) 2.940 14.447 ( 10.035 -10.035 0.000) 14.192 14.649 ( 6.808 -6.808 0.000) 9.627 14.660 ( 9.897 -9.897 0.000) 13.997 14.876 ( -6.359 6.359 0.000) 8.994 15.055 ( -2.663 2.663 0.000) 3.766 15.129 ( -2.178 2.178 0.000) 3.080 15.209 ( -1.759 1.759 0.000) 2.488 15.699 ( 1.549 -1.549 0.000) 2.191 15.940 ( 6.271 -6.271 0.000) 8.869 16.327 ( 7.376 -7.376 0.000) 10.432 17.526 ( -9.141 9.141 0.000) 12.927======================= Grid point 34 (23/47) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.183 ( 0.000 -0.000 27.050) 27.050 2.183 ( 0.000 -0.000 27.050) 27.050 3.162 ( 0.000 -0.000 40.084) 40.084 3.938 ( -0.000 0.000 -5.247) 5.247 3.938 ( -0.000 0.000 -5.247) 5.247 4.816 ( -0.000 0.000 -0.742) 0.742 4.816 ( -0.000 0.000 -0.742) 0.742 5.350 ( 0.000 -0.000 11.213) 11.213 6.117 ( 0.000 -0.000 25.912) 25.912 6.740 ( -0.000 0.000 -21.851) 21.851 6.740 ( -0.000 0.000 -21.851) 21.851 6.782 ( 0.000 -0.000 7.727) 7.727 6.782 ( 0.000 -0.000 7.727) 7.727 6.881 ( -0.000 0.000 -29.139) 29.139 6.891 ( -0.000 0.000 -16.176) 16.176 7.002 ( 0.000 -0.000 13.605) 13.605 8.026 ( -0.000 0.000 -9.037) 9.037 8.026 ( -0.000 0.000 -9.037) 9.037 8.127 ( -0.000 0.000 -10.886) 10.886 8.314 ( 0.000 -0.000 12.433) 12.433 8.551 ( -0.000 0.000 -15.694) 15.694 8.835 ( -0.000 0.000 -8.148) 8.148 9.442 ( -0.000 0.000 -13.569) 13.569 10.207 ( -0.000 0.000 -25.202) 25.202 11.976 ( -0.000 0.000 -0.365) 0.365 11.976 ( -0.000 0.000 -0.365) 0.365 12.715 ( 0.000 -0.000 10.585) 10.585 12.814 ( -0.000 0.000 -3.237) 3.237 13.009 ( -0.000 0.000 -5.000) 5.000 13.094 ( -0.000 0.000 -6.409) 6.409 13.094 ( -0.000 0.000 -6.409) 6.409 13.639 ( 0.000 -0.000 3.997) 3.997 13.639 ( 0.000 -0.000 3.997) 3.997 13.704 ( -0.000 0.000 -8.256) 8.256 13.776 ( 0.000 -0.000 1.555) 1.555 14.097 ( 0.000 -0.000 14.431) 14.431 14.333 ( 0.000 -0.000 8.413) 8.413 14.341 ( 0.000 -0.000 7.113) 7.113 14.796 ( 0.000 -0.000 9.522) 9.522 14.796 ( 0.000 -0.000 9.522) 9.522 14.898 ( -0.000 0.000 -11.280) 11.280 15.159 ( 0.000 -0.000 6.194) 6.194 15.159 ( 0.000 -0.000 6.194) 6.194 15.262 ( -0.000 0.000 -1.093) 1.093 15.906 ( 0.000 -0.000 3.920) 3.920 15.906 ( 0.000 -0.000 3.920) 3.920 16.288 ( 0.000 -0.000 11.939) 11.939 17.490 ( -0.000 0.000 -12.364) 12.364======================= Grid point 35 (24/47) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.489 ( -0.987 0.987 20.784) 20.831 2.597 ( -8.835 8.835 26.594) 29.383 3.390 ( 10.556 -10.556 19.783) 24.783 3.842 ( 4.226 -4.226 -1.314) 6.119 4.204 ( -16.745 16.745 11.199) 26.195 4.739 ( 4.527 -4.527 -2.651) 6.929 4.756 ( 3.790 -3.790 1.891) 5.684 5.493 ( 1.098 -1.098 11.959) 12.059 6.117 ( 13.401 -13.401 -27.886) 33.716 6.344 ( 5.523 -5.523 -20.348) 21.796 6.389 ( 3.075 -3.075 16.804) 17.358 6.808 ( -12.558 12.558 -23.484) 29.443 6.811 ( -6.309 6.309 -14.984) 17.439 6.903 ( 0.061 -0.061 8.852) 8.853 7.036 ( -8.565 8.565 13.138) 17.870 7.188 ( -1.339 1.339 14.504) 14.627 7.734 ( 8.800 -8.800 -11.235) 16.766 7.897 ( 1.704 -1.704 -10.116) 10.399 8.158 ( -5.625 5.625 -4.847) 9.315 8.340 ( 1.534 -1.534 -15.645) 15.795 8.446 ( 2.250 -2.250 12.777) 13.167 8.714 ( 2.678 -2.678 -6.340) 7.385 9.275 ( 0.081 -0.081 -14.008) 14.008 9.862 ( 3.900 -3.900 -23.891) 24.519 12.022 ( -3.965 3.965 0.311) 5.616 12.029 ( -4.484 4.484 0.069) 6.342 12.811 ( -1.883 1.883 -1.671) 3.144 12.855 ( -1.283 1.283 10.292) 10.451 12.970 ( -1.610 1.610 -4.552) 5.090 12.985 ( 3.130 -3.130 -5.735) 7.244 13.001 ( 1.761 -1.761 -5.696) 6.217 13.586 ( 2.225 -2.225 -3.669) 4.834 13.614 ( 2.130 -2.130 -3.930) 4.952 13.665 ( 0.793 -0.793 3.448) 3.626 13.868 ( -3.168 3.168 3.222) 5.518 14.221 ( -0.517 0.517 4.568) 4.626 14.444 ( -2.045 2.045 5.684) 6.378 14.461 ( -3.068 3.068 5.317) 6.863 14.773 ( 2.928 -2.928 -1.593) 4.436 14.887 ( -0.282 0.282 5.376) 5.390 14.892 ( -0.635 0.635 5.089) 5.168 15.223 ( 1.667 -1.667 -1.280) 2.683 15.225 ( 1.851 -1.851 7.917) 8.339 15.251 ( 0.199 -0.199 7.277) 7.282 15.932 ( 1.275 -1.275 2.964) 3.469 15.978 ( -2.149 2.149 5.179) 6.005 16.444 ( -1.625 1.625 9.961) 10.222 17.310 ( 2.344 -2.344 -13.232) 13.641======================= Grid point 36 (25/47) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.663 ( 2.132 -2.132 7.948) 8.501 3.208 ( -18.157 18.157 17.854) 31.275 3.325 ( 11.233 -11.233 18.481) 24.371 3.744 ( 5.759 -5.759 6.613) 10.491 4.562 ( 6.053 -6.053 -5.049) 9.939 4.568 ( 0.316 -0.316 6.795) 6.810 4.846 ( -6.031 6.031 9.808) 12.997 5.451 ( 10.750 -10.750 2.943) 15.485 5.476 ( 6.555 -6.555 -32.325) 33.628 6.199 ( -6.054 6.054 -2.011) 8.794 6.529 ( 1.492 -1.492 15.392) 15.536 6.793 ( -7.303 7.303 -15.210) 18.385 6.863 ( -13.220 13.220 -18.511) 26.309 6.989 ( 2.106 -2.106 9.517) 9.972 7.238 ( 4.405 -4.405 -4.606) 7.748 7.389 ( -1.197 1.197 12.813) 12.924 7.578 ( -4.073 4.073 9.429) 11.049 7.704 ( 3.302 -3.302 -10.748) 11.719 8.140 ( 0.287 -0.287 -13.638) 13.644 8.213 ( -2.641 2.641 -3.994) 5.468 8.457 ( 9.695 -9.695 9.722) 16.807 8.604 ( 2.858 -2.858 2.249) 4.625 9.131 ( -3.287 3.287 -14.994) 15.698 9.518 ( 1.430 -1.430 -20.296) 20.397 12.166 ( -7.290 7.290 0.985) 10.357 12.179 ( -7.769 7.769 0.364) 10.993 12.797 ( 6.402 -6.402 -4.992) 10.339 12.812 ( 2.161 -2.161 -2.369) 3.867 12.917 ( -1.168 1.168 -3.082) 3.496 12.983 ( -3.384 3.384 -3.108) 5.707 13.034 ( -2.966 2.966 9.467) 10.354 13.481 ( 6.722 -6.722 0.295) 9.511 13.500 ( -0.987 0.987 -9.438) 9.541 13.703 ( -0.513 0.513 3.565) 3.638 13.955 ( -0.287 0.287 3.933) 3.953 14.238 ( -1.569 1.569 -4.405) 4.932 14.541 ( -1.340 1.340 1.955) 2.723 14.589 ( -3.779 3.779 3.209) 6.234 14.742 ( 2.867 -2.867 7.215) 8.276 14.938 ( -0.013 0.013 2.599) 2.599 14.944 ( -0.080 0.080 1.859) 1.863 15.147 ( 2.128 -2.128 -2.547) 3.942 15.244 ( 3.782 -3.782 6.148) 8.148 15.310 ( 2.263 -2.263 6.484) 7.231 15.917 ( 2.350 -2.350 1.875) 3.816 16.129 ( -2.912 2.912 8.984) 9.883 16.596 ( -3.699 3.699 5.697) 7.734 17.072 ( 4.213 -4.213 -13.548) 14.801======================= Grid point 37 (26/47) =======================q-point: (-0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 10.727 -10.727 -2.224) 15.332 3.174 ( 9.090 -9.090 0.872) 12.884 3.755 ( 1.321 -1.321 9.103) 9.293 3.918 ( -12.342 12.342 29.193) 34.013 4.354 ( 6.118 -6.118 -5.133) 10.060 4.600 ( 4.277 -4.277 12.226) 13.641 4.794 ( -1.425 1.425 -22.393) 22.483 5.185 ( 11.201 -11.201 0.481) 15.848 5.244 ( -2.879 2.879 -11.997) 12.669 6.460 ( -9.573 9.573 9.146) 16.339 6.654 ( 3.701 -3.701 10.786) 11.989 6.803 ( -7.597 7.597 -12.472) 16.461 6.980 ( -8.302 8.302 -11.698) 16.574 7.019 ( 3.944 -3.944 7.301) 9.188 7.085 ( -6.736 6.736 -5.226) 10.866 7.388 ( 4.142 -4.142 -7.171) 9.259 7.667 ( -2.356 2.356 7.579) 8.279 7.762 ( 4.427 -4.427 8.586) 10.626 8.013 ( -1.906 1.906 -10.470) 10.812 8.184 ( 12.374 -12.374 8.079) 19.274 8.293 ( -3.617 3.617 -4.618) 6.891 8.626 ( 1.540 -1.540 7.248) 7.568 9.109 ( -8.130 8.130 -11.530) 16.282 9.378 ( -5.744 5.744 -10.464) 13.247 12.378 ( -9.268 9.268 1.190) 13.161 12.390 ( -9.227 9.227 0.542) 13.060 12.571 ( 7.861 -7.861 -3.679) 11.710 12.682 ( 5.099 -5.099 -2.182) 7.534 12.948 ( -2.294 2.294 -1.223) 3.467 13.056 ( -4.729 4.729 -1.274) 6.809 13.199 ( -2.022 2.022 6.101) 6.738 13.289 ( 8.041 -8.041 -1.592) 11.482 13.446 ( -1.997 1.997 -5.313) 6.017 13.768 ( -1.584 1.584 2.852) 3.626 13.975 ( 2.081 -2.081 3.461) 4.544 14.223 ( -1.712 1.712 -3.608) 4.345 14.535 ( 2.417 -2.417 -0.745) 3.498 14.714 ( -4.063 4.063 1.711) 5.996 14.780 ( 1.726 -1.726 7.174) 7.578 14.917 ( 1.676 -1.676 -3.552) 4.270 14.950 ( 0.582 -0.582 0.801) 1.149 15.096 ( 0.698 -0.698 0.113) 0.993 15.187 ( 5.436 -5.436 2.705) 8.150 15.294 ( 3.771 -3.771 3.232) 6.237 15.870 ( 2.879 -2.879 0.845) 4.158 16.280 ( 1.541 -1.541 11.378) 11.585 16.757 ( -4.396 4.396 -4.825) 7.870 16.824 ( 1.015 -1.015 -5.942) 6.113======================= Grid point 39 (27/47) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.171 ( 17.478 -17.478 0.000) 24.718 2.889 ( 14.917 -14.917 0.000) 21.096 3.871 ( -5.730 5.730 0.000) 8.104 4.160 ( 7.179 -7.179 0.000) 10.152 4.193 ( 2.929 -2.929 0.000) 4.142 4.563 ( 8.145 -8.145 0.000) 11.518 4.972 ( 6.952 -6.952 0.000) 9.832 5.010 ( -25.900 25.900 0.000) 36.628 5.084 ( 5.542 -5.542 0.000) 7.837 6.538 ( 8.873 -8.873 0.000) 12.549 6.728 ( -4.898 4.898 0.000) 6.928 6.871 ( -2.768 2.768 0.000) 3.914 6.996 ( -1.079 1.079 0.000) 1.526 7.093 ( -7.213 7.213 0.000) 10.201 7.248 ( 1.677 -1.677 0.000) 2.372 7.365 ( -14.875 14.875 0.000) 21.036 7.590 ( 11.524 -11.524 0.000) 16.298 7.795 ( -3.516 3.516 0.000) 4.972 7.913 ( 10.263 -10.263 0.000) 14.514 8.022 ( -4.764 4.764 0.000) 6.738 8.478 ( -8.462 8.462 0.000) 11.967 8.637 ( 1.384 -1.384 0.000) 1.958 9.246 ( -9.047 9.047 0.000) 12.794 9.540 ( -12.371 12.371 0.000) 17.495 12.358 ( 7.618 -7.618 0.000) 10.773 12.540 ( 5.543 -5.543 0.000) 7.839 12.614 ( -8.805 8.805 0.000) 12.452 12.617 ( -9.880 9.880 0.000) 13.973 12.987 ( -1.741 1.741 0.000) 2.462 13.078 ( 8.029 -8.029 0.000) 11.355 13.159 ( -4.281 4.281 0.000) 6.054 13.256 ( -0.146 0.146 0.000) 0.207 13.458 ( -0.310 0.310 0.000) 0.438 13.828 ( -1.558 1.558 0.000) 2.203 13.943 ( 2.422 -2.422 0.000) 3.425 14.264 ( -4.167 4.167 0.000) 5.893 14.419 ( 6.572 -6.572 0.000) 9.294 14.790 ( 4.025 -4.025 0.000) 5.692 14.803 ( -1.775 1.775 0.000) 2.510 14.826 ( 1.105 -1.105 0.000) 1.563 14.942 ( -0.207 0.207 0.000) 0.293 15.056 ( 6.855 -6.855 0.000) 9.694 15.093 ( 0.046 -0.046 0.000) 0.065 15.225 ( 3.053 -3.053 0.000) 4.318 15.806 ( 2.838 -2.838 0.000) 4.013 16.265 ( 6.349 -6.349 0.000) 8.979 16.597 ( 4.488 -4.488 0.000) 6.347 17.029 ( -11.052 11.052 0.000) 15.630======================= Grid point 46 (28/47) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.693 ( 0.000 -0.000 14.044) 14.044 2.693 ( 0.000 -0.000 14.044) 14.044 3.912 ( 0.000 -0.000 5.098) 5.098 3.912 ( 0.000 -0.000 5.098) 5.098 4.109 ( 0.000 -0.000 40.418) 40.418 4.745 ( -0.000 0.000 -6.196) 6.196 4.745 ( -0.000 0.000 -6.196) 6.196 5.662 ( 0.000 -0.000 15.044) 15.044 6.047 ( -0.000 0.000 -39.448) 39.448 6.196 ( -0.000 0.000 -18.979) 18.979 6.196 ( -0.000 0.000 -18.979) 18.979 6.480 ( -0.000 0.000 -18.129) 18.129 6.772 ( 0.000 -0.000 28.431) 28.431 7.062 ( 0.000 -0.000 12.772) 12.772 7.062 ( 0.000 -0.000 12.772) 12.772 7.355 ( 0.000 -0.000 16.012) 16.012 7.802 ( -0.000 0.000 -10.108) 10.108 7.802 ( -0.000 0.000 -10.108) 10.108 7.873 ( -0.000 0.000 -13.857) 13.857 8.159 ( -0.000 0.000 -17.181) 17.181 8.638 ( 0.000 -0.000 13.888) 13.888 8.693 ( -0.000 0.000 -1.972) 1.972 9.136 ( -0.000 0.000 -10.765) 10.765 9.641 ( -0.000 0.000 -22.286) 22.286 11.976 ( 0.000 -0.000 0.215) 0.215 11.976 ( 0.000 -0.000 0.215) 0.215 12.778 ( 0.000 -0.000 0.076) 0.076 12.897 ( -0.000 0.000 -4.316) 4.316 12.962 ( 0.000 -0.000 10.413) 10.413 12.967 ( -0.000 0.000 -3.978) 3.978 12.967 ( -0.000 0.000 -3.978) 3.978 13.466 ( -0.000 0.000 -10.773) 10.773 13.698 ( 0.000 -0.000 1.221) 1.221 13.698 ( 0.000 -0.000 1.221) 1.221 13.855 ( 0.000 -0.000 4.750) 4.750 14.205 ( -0.000 0.000 -5.910) 5.910 14.480 ( 0.000 -0.000 4.317) 4.317 14.486 ( 0.000 -0.000 4.340) 4.340 14.852 ( 0.000 -0.000 7.927) 7.927 14.936 ( 0.000 -0.000 3.323) 3.323 14.936 ( 0.000 -0.000 3.323) 3.323 15.215 ( -0.000 0.000 -3.449) 3.449 15.341 ( 0.000 -0.000 7.035) 7.035 15.341 ( 0.000 -0.000 7.035) 7.035 15.979 ( 0.000 -0.000 2.104) 2.104 15.979 ( 0.000 -0.000 2.104) 2.104 16.569 ( 0.000 -0.000 11.974) 11.974 17.180 ( -0.000 0.000 -13.559) 13.559======================= Grid point 47 (29/47) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.792 ( 1.551 -1.551 5.088) 5.540 2.933 ( -9.883 9.883 3.769) 14.475 3.915 ( 6.688 -6.688 23.330) 25.174 3.952 ( 4.009 -4.009 8.218) 9.983 4.529 ( 0.791 -0.791 1.858) 2.168 4.611 ( 3.686 -3.686 -6.942) 8.681 4.812 ( -7.758 7.758 12.911) 16.944 5.382 ( 11.090 -11.090 -28.841) 32.829 5.725 ( 9.476 -9.476 3.687) 13.899 6.064 ( -5.032 5.032 1.962) 7.382 6.250 ( -14.794 14.794 -15.727) 26.174 6.394 ( -8.345 8.345 -16.872) 20.590 6.910 ( 8.292 -8.292 20.222) 23.376 7.179 ( 2.103 -2.103 10.483) 10.897 7.301 ( 4.354 -4.354 -3.106) 6.896 7.536 ( 1.148 -1.148 11.693) 11.805 7.554 ( -5.212 5.212 5.650) 9.287 7.666 ( 1.426 -1.426 -5.303) 5.674 7.929 ( -9.447 9.447 -14.075) 19.406 7.960 ( -0.475 0.475 -16.152) 16.166 8.686 ( 1.202 -1.202 4.376) 4.694 8.761 ( 1.249 -1.249 8.524) 8.705 9.004 ( 4.561 -4.561 -3.940) 7.558 9.341 ( 2.967 -2.967 -19.370) 19.819 12.031 ( -4.341 4.341 0.270) 6.145 12.033 ( -4.525 4.525 0.170) 6.401 12.807 ( -1.343 1.343 1.279) 2.290 12.868 ( -1.100 1.100 -3.706) 4.019 12.882 ( 4.041 -4.041 -2.290) 6.157 12.912 ( 0.915 -0.915 -1.869) 2.273 13.102 ( -1.320 1.320 10.336) 10.503 13.351 ( -1.080 1.080 -10.596) 10.706 13.636 ( 5.303 -5.303 0.643) 7.526 13.714 ( -0.535 0.535 0.874) 1.156 13.962 ( -2.406 2.406 5.083) 6.117 14.130 ( -1.537 1.537 -7.604) 7.908 14.535 ( -1.066 1.066 1.953) 2.468 14.549 ( -2.147 2.147 1.944) 3.605 14.908 ( 3.024 -3.024 6.682) 7.933 14.964 ( 0.079 -0.079 1.540) 1.544 14.980 ( 0.314 -0.314 4.153) 4.177 15.142 ( 1.273 -1.273 -5.260) 5.560 15.379 ( 2.273 -2.273 3.795) 4.974 15.406 ( 0.457 -0.457 3.880) 3.933 15.981 ( 1.396 -1.396 1.045) 2.234 16.065 ( -5.426 5.426 1.932) 7.912 16.695 ( 1.335 -1.335 11.544) 11.698 16.992 ( 2.306 -2.306 -13.320) 13.713======================= Grid point 48 (30/47) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.733 ( 5.900 -5.900 0.000) 8.344 3.172 ( -7.194 7.194 0.000) 10.174 3.892 ( 4.932 -4.932 0.000) 6.975 4.144 ( -2.506 2.506 0.000) 3.544 4.326 ( 2.624 -2.624 0.000) 3.710 4.458 ( 5.339 -5.339 0.000) 7.551 4.913 ( 5.423 -5.423 0.000) 7.670 5.145 ( -1.898 1.898 0.000) 2.684 5.460 ( 11.878 -11.878 0.000) 16.799 6.318 ( -9.477 9.477 0.000) 13.402 6.474 ( -9.314 9.314 0.000) 13.173 6.536 ( -16.977 16.977 0.000) 24.009 6.954 ( 9.903 -9.903 0.000) 14.004 6.968 ( 1.454 -1.454 0.000) 2.057 7.181 ( 3.908 -3.908 0.000) 5.527 7.445 ( 5.046 -5.046 0.000) 7.136 7.724 ( 0.205 -0.205 0.000) 0.289 7.863 ( -2.790 2.790 0.000) 3.946 7.905 ( -0.419 0.419 0.000) 0.592 7.962 ( -12.628 12.628 0.000) 17.859 8.678 ( 16.641 -16.641 0.000) 23.533 8.720 ( 1.437 -1.437 0.000) 2.032 8.857 ( -4.616 4.616 0.000) 6.528 9.208 ( -2.453 2.453 0.000) 3.469 12.178 ( -7.706 7.706 0.000) 10.898 12.184 ( -7.905 7.905 0.000) 11.179 12.733 ( 7.051 -7.051 0.000) 9.972 12.781 ( 3.998 -3.998 0.000) 5.654 12.883 ( -2.443 2.443 0.000) 3.455 12.943 ( -3.804 3.804 0.000) 5.379 13.230 ( -0.664 0.664 0.000) 0.939 13.302 ( -3.397 3.397 0.000) 4.804 13.483 ( 7.408 -7.408 0.000) 10.476 13.745 ( -1.461 1.461 0.000) 2.066 14.022 ( 0.245 -0.245 0.000) 0.346 14.144 ( -3.125 3.125 0.000) 4.420 14.560 ( -0.000 0.000 0.000) 0.001 14.630 ( -3.635 3.635 0.000) 5.141 14.890 ( 2.179 -2.179 0.000) 3.082 14.947 ( 3.696 -3.696 0.000) 5.227 14.968 ( 0.354 -0.354 0.000) 0.501 15.097 ( -0.191 0.191 0.000) 0.270 15.323 ( 4.289 -4.289 0.000) 6.066 15.393 ( 2.568 -2.568 0.000) 3.631 15.940 ( 2.451 -2.451 0.000) 3.466 16.254 ( -7.931 7.931 0.000) 11.216 16.774 ( 2.138 -2.138 0.000) 3.024 16.781 ( 3.171 -3.171 0.000) 4.484======================= Grid point 60 (31/47) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.841 ( -0.000 0.000 -0.000) 0.000 2.841 ( -0.000 0.000 -0.000) 0.000 4.068 ( -0.000 0.000 -0.000) 0.000 4.068 ( -0.000 0.000 -0.000) 0.000 4.599 ( 0.000 -0.000 0.000) 0.000 4.599 ( 0.000 -0.000 0.000) 0.000 5.080 ( -0.000 0.000 -41.465) 41.465 5.080 ( 0.000 -0.000 41.465) 41.465 5.957 ( 0.000 -0.000 0.000) 0.000 5.957 ( 0.000 -0.000 0.000) 0.000 6.052 ( -0.000 0.000 -17.657) 17.657 6.052 ( 0.000 -0.000 17.657) 17.657 7.278 ( 0.000 -0.000 0.000) 0.000 7.278 ( 0.000 -0.000 0.000) 0.000 7.411 ( -0.000 0.000 -24.451) 24.451 7.411 ( 0.000 -0.000 24.451) 24.451 7.622 ( 0.000 -0.000 0.000) 0.000 7.622 ( 0.000 -0.000 0.000) 0.000 7.750 ( -0.000 0.000 -17.200) 17.200 7.750 ( 0.000 -0.000 17.200) 17.200 8.756 ( -0.000 0.000 -4.970) 4.970 8.756 ( 0.000 -0.000 4.970) 4.970 9.174 ( -0.000 0.000 -15.776) 15.776 9.174 ( 0.000 -0.000 15.776) 15.776 11.979 ( 0.000 -0.000 0.000) 0.000 11.979 ( 0.000 -0.000 0.000) 0.000 12.812 ( -0.000 0.000 -2.666) 2.666 12.812 ( 0.000 -0.000 2.666) 2.666 12.919 ( 0.000 -0.000 0.000) 0.000 12.919 ( 0.000 -0.000 0.000) 0.000 13.211 ( -0.000 0.000 -10.662) 10.662 13.211 ( 0.000 -0.000 10.662) 10.662 13.711 ( 0.000 -0.000 0.000) 0.000 13.711 ( 0.000 -0.000 0.000) 0.000 14.008 ( -0.000 0.000 -8.202) 8.202 14.008 ( 0.000 -0.000 8.202) 8.202 14.535 ( -0.000 0.000 -0.197) 0.197 14.535 ( 0.000 -0.000 0.197) 0.197 14.975 ( 0.000 -0.000 0.000) 0.000 14.975 ( 0.000 -0.000 0.000) 0.000 15.077 ( -0.000 0.000 -8.434) 8.434 15.077 ( 0.000 -0.000 8.434) 8.434 15.430 ( 0.000 -0.000 0.000) 0.000 15.430 ( 0.000 -0.000 0.000) 0.000 16.004 ( 0.000 -0.000 0.000) 0.000 16.004 ( 0.000 -0.000 0.000) 0.000 16.863 ( -0.000 0.000 -12.983) 12.983 16.863 ( 0.000 -0.000 12.983) 12.983======================= Grid point 132 (32/47) =======================q-point: ( 0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( 0.000 -13.552 39.329) 41.598 1.651 ( 0.000 12.888 26.961) 29.883 2.664 ( 0.000 32.934 28.907) 43.821 3.948 ( -0.000 -6.129 6.090) 8.641 4.102 ( 0.000 4.753 -1.900) 5.118 4.700 ( -0.000 -11.324 -4.117) 12.050 4.782 ( -0.000 -0.558 -6.000) 6.026 5.084 ( 0.000 -6.058 8.352) 10.317 5.742 ( 0.000 11.440 13.873) 17.982 6.613 ( 0.000 1.957 5.411) 5.754 6.629 ( 0.000 1.944 6.644) 6.923 6.785 ( 0.000 6.307 9.883) 11.724 6.882 ( -0.000 -20.102 -22.330) 30.045 7.280 ( -0.000 2.983 -14.174) 14.484 7.303 ( -0.000 1.865 -10.802) 10.962 7.427 ( -0.000 0.974 -4.178) 4.290 7.909 ( -0.000 -8.117 4.446) 9.255 8.214 ( -0.000 -4.129 -13.000) 13.640 8.263 ( -0.000 -4.478 -7.811) 9.004 8.513 ( -0.000 -0.137 -15.982) 15.983 8.770 ( -0.000 -9.675 -9.548) 13.593 8.953 ( -0.000 -3.558 -6.139) 7.095 9.729 ( -0.000 -1.699 -10.575) 10.710 10.661 ( -0.000 -11.361 -22.696) 25.381 12.026 ( 0.000 2.229 -0.199) 2.238 12.119 ( 0.000 8.537 -0.764) 8.572 12.485 ( 0.000 2.593 11.282) 11.576 12.981 ( -0.000 3.496 -6.503) 7.383 13.161 ( -0.000 2.873 -5.346) 6.069 13.206 ( -0.000 -3.612 -6.170) 7.149 13.221 ( -0.000 -2.774 -7.043) 7.570 13.362 ( -0.000 -8.738 5.265) 10.202 13.444 ( 0.000 -4.684 8.338) 9.564 13.772 ( 0.000 6.068 14.403) 15.629 13.801 ( 0.000 3.680 1.689) 4.050 13.893 ( -0.000 0.112 -4.581) 4.583 14.207 ( 0.000 8.576 10.734) 13.740 14.283 ( 0.000 8.758 5.407) 10.292 14.514 ( 0.000 2.995 15.010) 15.306 14.527 ( 0.000 3.731 13.692) 14.191 15.031 ( -0.000 -5.444 -5.307) 7.602 15.098 ( -0.000 -0.608 -1.559) 1.673 15.190 ( -0.000 -2.270 -7.850) 8.171 15.261 ( -0.000 -2.191 -1.755) 2.807 15.724 ( 0.000 -3.423 4.773) 5.873 15.828 ( 0.000 2.765 5.508) 6.163 16.138 ( 0.000 8.123 9.458) 12.467 17.693 ( -0.000 -4.832 -9.321) 10.499======================= Grid point 133 (33/47) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( -8.848 -6.095 38.873) 40.331 2.113 ( -0.063 14.339 24.439) 28.335 3.348 ( -10.197 28.697 9.122) 31.792 3.905 ( 15.614 1.511 1.055) 15.723 4.192 ( -3.643 0.423 14.748) 15.197 4.462 ( 5.013 -13.392 -4.194) 14.902 4.717 ( 1.312 2.980 -5.508) 6.398 5.124 ( -0.532 -8.413 10.368) 13.363 6.040 ( -2.602 10.054 10.453) 14.735 6.351 ( -7.588 -22.881 -26.643) 35.930 6.666 ( 3.755 1.068 5.441) 6.696 6.800 ( -6.519 1.839 9.056) 11.309 6.987 ( 11.546 8.064 -9.961) 17.249 7.023 ( 3.705 7.658 3.943) 9.377 7.279 ( -6.454 2.444 -11.067) 13.042 7.401 ( -2.441 -0.225 -3.225) 4.051 7.811 ( 6.981 -7.367 0.339) 10.154 7.987 ( -3.413 -7.134 -14.921) 16.887 8.104 ( 2.808 -7.840 -4.351) 9.396 8.368 ( -0.727 -4.108 -6.919) 8.079 8.560 ( 2.906 -3.897 -7.120) 8.621 8.787 ( 6.276 -4.910 -6.922) 10.555 9.596 ( -3.717 -1.581 -11.297) 11.998 10.244 ( 0.053 -11.823 -22.134) 25.094 12.105 ( -5.029 4.488 1.705) 6.953 12.237 ( -1.652 9.628 0.591) 9.787 12.671 ( -2.723 4.376 10.363) 11.574 12.956 ( -0.417 1.255 -5.455) 5.613 13.038 ( 3.114 -5.408 -7.525) 9.776 13.076 ( -0.266 -3.712 -6.826) 7.775 13.167 ( -0.110 4.769 -5.206) 7.061 13.341 ( -1.052 -6.721 4.847) 8.353 13.484 ( 0.299 -4.151 7.996) 9.014 13.780 ( 5.435 0.750 0.164) 5.489 13.849 ( 4.147 1.853 -0.099) 4.543 14.079 ( -8.167 6.692 9.666) 14.315 14.404 ( 0.718 7.225 6.054) 9.453 14.466 ( -4.270 6.258 4.170) 8.647 14.713 ( -0.025 2.435 10.957) 11.225 14.715 ( -0.014 2.971 10.033) 10.464 14.861 ( 0.633 -4.564 -7.060) 8.431 15.058 ( 1.058 -2.536 -0.439) 2.782 15.120 ( 1.989 -1.801 0.221) 2.692 15.210 ( 0.841 -2.095 -1.419) 2.666 15.752 ( -0.509 -2.660 5.296) 5.948 15.910 ( 5.193 4.525 5.758) 8.978 16.372 ( -6.665 7.587 7.575) 12.624 17.493 ( 1.670 -6.814 -10.964) 13.016======================= Grid point 134 (34/47) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.174 ( -13.609 -1.341 32.651) 35.399 2.538 ( 0.195 12.976 16.430) 20.937 3.635 ( 13.554 4.145 -2.824) 14.452 3.826 ( -2.873 18.990 -2.104) 19.321 4.106 ( 18.766 -12.653 4.199) 23.019 4.446 ( -4.322 -8.112 4.726) 10.336 4.800 ( -3.900 9.326 9.644) 13.971 5.074 ( 7.670 -8.413 5.531) 12.657 5.967 ( -19.466 -16.266 -20.434) 32.574 6.287 ( -3.232 9.304 -0.369) 9.856 6.620 ( 6.236 3.305 -6.146) 9.359 6.798 ( 8.546 5.778 0.692) 10.339 7.011 ( -7.765 -0.134 8.294) 11.362 7.213 ( -1.125 0.296 -3.763) 3.939 7.271 ( 0.080 8.083 4.300) 9.156 7.418 ( -2.283 0.373 2.003) 3.060 7.576 ( 5.833 -5.781 -9.512) 12.567 7.823 ( 0.513 -6.920 -2.388) 7.338 7.907 ( 2.779 -7.710 -6.772) 10.631 8.265 ( -4.293 -6.202 -3.760) 8.428 8.453 ( 5.940 2.432 -1.804) 6.668 8.556 ( 8.029 -5.142 -5.304) 10.910 9.528 ( -8.875 -0.029 -11.064) 14.184 9.907 ( -5.183 -7.696 -18.916) 21.069 12.282 ( -7.762 6.652 3.568) 10.827 12.395 ( -3.287 9.092 2.044) 9.882 12.780 ( 1.891 -6.228 -6.214) 8.999 12.814 ( 1.946 -6.936 -6.203) 9.506 12.954 ( -2.895 5.847 5.858) 8.768 13.033 ( -3.025 1.008 -3.403) 4.664 13.174 ( -1.833 4.252 -4.965) 6.789 13.312 ( 0.953 -5.438 0.754) 5.572 13.532 ( -1.566 -3.571 6.717) 7.767 13.695 ( 5.325 0.882 -4.353) 6.934 13.823 ( 8.259 0.236 5.625) 9.995 14.328 ( -5.099 6.029 4.318) 9.000 14.462 ( -4.069 -4.694 -1.906) 6.498 14.597 ( -0.277 4.337 4.075) 5.957 14.723 ( 3.664 4.049 -1.377) 5.631 14.854 ( 0.403 2.255 6.739) 7.117 14.898 ( -0.321 1.970 5.885) 6.214 15.016 ( 0.318 -3.676 1.745) 4.082 15.076 ( 4.277 -2.555 2.780) 5.705 15.169 ( 1.476 -0.681 -0.100) 1.628 15.788 ( 0.597 -1.923 5.002) 5.392 15.947 ( 8.213 3.410 6.299) 10.897 16.647 ( -10.457 8.057 5.760) 14.403 17.241 ( 2.518 -8.034 -12.226) 14.844======================= Grid point 135 (35/47) =======================q-point: (-0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.552 ( 4.288 0.000 4.288) 6.063 2.670 ( 6.521 -0.000 6.521) 9.223 3.533 ( 10.617 -0.000 10.617) 15.015 3.884 ( 18.015 0.000 18.015) 25.478 4.009 ( -8.749 -0.000 -8.749) 12.373 4.383 ( -0.836 0.000 -0.836) 1.182 4.919 ( 6.706 0.000 6.706) 9.484 5.067 ( 2.054 -0.000 2.054) 2.905 5.866 ( -18.160 -0.000 -18.160) 25.682 6.337 ( -6.339 0.000 -6.339) 8.964 6.595 ( 1.624 0.000 1.624) 2.297 6.808 ( 6.968 0.000 6.968) 9.855 7.119 ( -2.712 0.000 -2.712) 3.835 7.164 ( -4.408 0.000 -4.408) 6.234 7.341 ( 0.459 0.000 0.459) 0.649 7.423 ( 0.186 0.000 0.186) 0.263 7.497 ( 7.717 -0.000 7.717) 10.913 7.764 ( 4.235 0.000 4.235) 5.989 7.771 ( -8.085 0.000 -8.085) 11.434 8.236 ( -4.477 0.000 -4.477) 6.331 8.417 ( 1.798 -0.000 1.798) 2.543 8.432 ( 3.112 0.000 3.112) 4.400 9.524 ( -11.046 0.000 -11.046) 15.622 9.771 ( -12.502 -0.000 -12.502) 17.680 12.482 ( -1.245 0.000 -1.245) 1.761 12.508 ( -0.101 -0.000 -0.101) 0.143 12.609 ( -3.993 0.000 -3.993) 5.647 12.665 ( -2.029 -0.000 -2.029) 2.869 13.038 ( -3.072 0.000 -3.072) 4.344 13.170 ( -0.222 -0.000 -0.222) 0.313 13.182 ( 0.471 -0.000 0.471) 0.666 13.184 ( -3.474 0.000 -3.474) 4.913 13.598 ( 0.990 -0.000 0.990) 1.400 13.599 ( 1.920 0.000 1.919) 2.714 13.804 ( 8.500 0.000 8.500) 12.021 14.387 ( -3.603 0.000 -3.603) 5.095 14.472 ( -1.460 0.000 -1.460) 2.065 14.668 ( 4.804 0.000 4.804) 6.794 14.704 ( -1.265 0.000 -1.265) 1.789 14.906 ( 2.271 0.000 2.271) 3.211 14.947 ( 2.920 0.000 2.920) 4.129 15.016 ( 1.864 -0.000 1.864) 2.636 15.038 ( 3.838 0.000 3.838) 5.428 15.157 ( 1.605 0.000 1.605) 2.270 15.803 ( 3.042 0.000 3.042) 4.302 15.954 ( 7.785 0.000 7.785) 11.010 16.894 ( -1.410 0.000 -1.410) 1.995 17.003 ( -6.755 -0.000 -6.755) 9.553======================= Grid point 144 (36/47) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.184 ( 0.000 -5.471 39.087) 39.468 2.279 ( 0.000 7.834 24.941) 26.142 3.160 ( 0.000 8.884 12.495) 15.332 3.974 ( -0.000 2.779 -6.530) 7.097 4.152 ( 0.000 13.080 11.332) 17.306 4.685 ( -0.000 -9.803 1.569) 9.928 4.707 ( -0.000 -6.227 -0.104) 6.228 5.338 ( 0.000 -3.529 12.749) 13.228 6.095 ( 0.000 1.834 15.435) 15.544 6.255 ( -0.000 -24.875 -29.707) 38.746 6.771 ( 0.000 -0.287 4.925) 4.934 6.793 ( -0.000 2.653 -13.513) 13.771 6.887 ( 0.000 6.579 5.228) 8.403 6.962 ( -0.000 5.169 -14.955) 15.823 7.068 ( 0.000 6.806 13.164) 14.819 7.223 ( -0.000 11.777 -14.258) 18.493 7.825 ( -0.000 -9.590 -16.568) 19.143 7.929 ( -0.000 -5.883 -4.259) 7.263 8.269 ( 0.000 -6.040 9.000) 10.839 8.285 ( -0.000 4.412 -5.455) 7.016 8.497 ( -0.000 -2.914 -12.769) 13.098 8.781 ( -0.000 -3.876 -8.155) 9.029 9.434 ( -0.000 -0.576 -13.864) 13.876 10.091 ( -0.000 -9.071 -24.629) 26.246 12.032 ( 0.000 4.565 0.738) 4.624 12.104 ( 0.000 9.643 -0.422) 9.652 12.744 ( 0.000 2.349 10.545) 10.803 12.863 ( 0.000 3.501 -3.415) 4.891 13.030 ( -0.000 -2.004 -5.728) 6.069 13.040 ( -0.000 -4.456 -6.913) 8.224 13.058 ( -0.000 1.046 -6.232) 6.320 13.490 ( -0.000 -8.299 4.634) 9.505 13.615 ( 0.000 -2.564 5.218) 5.814 13.720 ( -0.000 0.928 -8.548) 8.598 13.869 ( 0.000 4.729 2.901) 5.548 14.119 ( 0.000 2.567 12.812) 13.066 14.407 ( 0.000 4.156 4.781) 6.334 14.420 ( 0.000 6.532 6.973) 9.555 14.796 ( -0.000 -2.382 1.047) 2.602 14.814 ( 0.000 1.388 8.706) 8.816 14.837 ( -0.000 -0.989 -0.952) 1.373 15.125 ( 0.000 -3.048 5.003) 5.858 15.167 ( 0.000 -0.076 5.019) 5.020 15.229 ( -0.000 -2.303 -1.242) 2.617 15.859 ( 0.000 -3.177 6.144) 6.917 15.953 ( 0.000 4.053 4.732) 6.231 16.351 ( 0.000 4.613 8.628) 9.784 17.434 ( -0.000 -4.757 -12.371) 13.254======================= Grid point 145 (37/47) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.564 ( 1.950 -0.307 27.120) 27.191 2.679 ( -4.681 -1.349 31.817) 32.188 3.355 ( -7.342 15.066 -5.660) 17.689 3.845 ( 13.898 2.255 -0.692) 14.096 4.491 ( 5.469 -2.105 6.946) 9.088 4.601 ( 4.848 -7.491 5.262) 10.359 4.679 ( -9.226 8.618 8.198) 15.052 5.366 ( 8.981 -12.213 4.161) 15.720 5.706 ( -12.166 -15.773 -22.042) 29.709 6.211 ( 1.629 0.721 0.011) 1.781 6.548 ( 9.148 8.113 -6.919) 14.049 6.835 ( -8.398 2.439 -6.195) 10.717 6.955 ( -0.684 3.383 0.537) 3.493 7.100 ( -2.665 2.103 5.993) 6.888 7.223 ( -4.479 9.271 -9.219) 13.820 7.331 ( 2.111 8.120 9.407) 12.605 7.514 ( -1.281 -7.126 -8.951) 11.513 7.814 ( 1.125 -3.920 -6.885) 8.002 8.176 ( 3.189 -6.473 -1.218) 7.318 8.262 ( 3.056 -9.007 3.347) 10.082 8.423 ( 1.535 5.746 -3.087) 6.701 8.614 ( 3.361 -5.139 -6.023) 8.601 9.283 ( -4.285 0.399 -14.592) 15.213 9.703 ( -2.187 -8.502 -22.800) 24.431 12.152 ( -4.924 7.492 2.196) 9.230 12.243 ( -2.613 11.260 -0.015) 11.559 12.829 ( 2.523 -6.881 -4.434) 8.566 12.837 ( 1.048 -3.836 -3.505) 5.300 12.933 ( -1.735 1.826 0.294) 2.536 12.960 ( -1.365 2.475 2.528) 3.792 13.045 ( -1.327 4.247 -4.700) 6.472 13.434 ( 2.150 -7.528 2.807) 8.317 13.626 ( -0.082 -1.263 -0.861) 1.530 13.628 ( 0.275 -0.288 -4.643) 4.660 13.947 ( 3.253 3.056 5.094) 6.773 14.272 ( -1.669 4.152 2.895) 5.329 14.466 ( -2.712 -3.377 1.509) 4.587 14.562 ( -2.090 4.668 2.900) 5.880 14.726 ( 2.949 1.830 1.498) 3.780 14.900 ( -0.123 0.915 3.602) 3.718 14.922 ( -0.254 2.082 4.345) 4.825 15.142 ( 1.316 -5.361 7.351) 9.193 15.175 ( 2.355 -1.521 -0.798) 2.915 15.223 ( 1.059 -1.958 6.126) 6.518 15.896 ( 1.913 -1.885 5.950) 6.528 16.054 ( 2.443 4.400 6.529) 8.243 16.523 ( -5.837 4.940 5.415) 9.370 17.202 ( 1.751 -6.658 -13.228) 14.912======================= Grid point 146 (38/47) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.687 ( 14.191 4.109 2.853) 15.047 2.966 ( 0.452 -13.454 22.498) 26.218 3.653 ( -15.070 14.718 -0.256) 21.066 3.760 ( 11.237 3.297 10.347) 15.627 4.402 ( 10.102 -5.386 8.539) 14.282 4.454 ( 10.408 -6.506 5.651) 13.512 4.955 ( -5.765 1.086 -8.249) 10.122 5.069 ( -5.039 -9.433 -4.891) 11.760 5.557 ( 5.186 3.669 -9.844) 11.716 6.226 ( -9.886 -2.370 2.690) 10.516 6.607 ( 0.009 5.002 3.396) 6.046 6.905 ( -5.967 4.601 -4.804) 8.937 6.998 ( -0.495 2.286 0.021) 2.339 7.102 ( 2.548 -5.345 -5.101) 7.815 7.152 ( -7.459 5.986 -12.412) 15.670 7.426 ( 0.249 1.631 6.229) 6.444 7.614 ( -1.818 0.428 -1.187) 2.213 7.699 ( 5.049 0.990 6.777) 8.509 8.059 ( 4.354 -6.615 2.042) 8.178 8.144 ( 6.043 -4.543 1.109) 7.641 8.388 ( 1.583 3.657 -5.678) 6.937 8.532 ( 1.490 -2.692 5.237) 6.074 9.221 ( -10.358 2.859 -13.888) 17.560 9.463 ( -10.078 -2.261 -17.182) 20.047 12.361 ( -7.431 9.278 2.914) 12.239 12.423 ( -4.979 10.489 0.401) 11.618 12.605 ( 4.826 -9.175 -6.289) 12.125 12.686 ( 1.933 -7.547 -4.248) 8.874 12.966 ( -2.274 1.788 -1.836) 3.426 13.072 ( -3.891 2.995 -3.251) 5.890 13.136 ( -2.447 5.643 7.718) 9.870 13.302 ( 6.553 -7.738 -1.092) 10.198 13.546 ( 1.280 3.245 -7.075) 7.888 13.651 ( -5.083 -4.476 3.064) 7.433 13.983 ( 6.708 1.484 6.584) 9.516 14.306 ( 0.933 3.856 -3.533) 5.313 14.474 ( -3.698 -5.283 1.347) 6.588 14.646 ( -4.364 0.598 -0.904) 4.497 14.766 ( 4.049 2.921 5.610) 7.510 14.930 ( -0.268 0.191 0.501) 0.599 14.977 ( 2.213 2.445 1.913) 3.812 15.107 ( 3.596 -2.995 0.770) 4.743 15.150 ( 3.677 -1.635 5.050) 6.458 15.235 ( 2.439 -3.138 4.527) 6.024 15.896 ( 5.543 0.101 3.374) 6.490 16.145 ( 3.563 -0.656 10.301) 10.920 16.742 ( -10.789 7.877 2.002) 13.508 16.932 ( 3.133 -7.368 -12.962) 15.236======================= Grid point 147 (39/47) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.420 ( 30.584 2.157 -4.950) 31.057 2.880 ( 12.200 -12.751 3.644) 18.019 3.785 ( -3.622 -7.279 5.710) 9.935 3.880 ( -7.179 -7.286 1.397) 10.323 4.411 ( 6.569 8.542 4.116) 11.535 4.441 ( 11.032 -3.566 20.410) 23.473 4.928 ( 3.488 -7.829 -8.109) 11.799 5.001 ( -11.997 13.010 -0.696) 17.711 5.414 ( 4.833 9.464 -17.787) 20.720 6.367 ( -8.714 -10.254 6.769) 15.063 6.653 ( -3.319 -0.233 2.866) 4.392 6.907 ( -4.831 -0.991 -8.554) 9.874 7.016 ( 5.466 -1.158 3.210) 6.444 7.065 ( -3.153 4.294 -0.346) 5.339 7.300 ( -18.408 5.983 -2.084) 19.468 7.343 ( 3.555 -0.737 -6.173) 7.161 7.598 ( 11.038 -8.209 1.307) 13.818 7.740 ( -3.391 2.530 4.613) 6.260 7.984 ( 12.298 3.065 7.832) 14.899 8.089 ( -2.171 4.858 -6.018) 8.033 8.473 ( -6.501 7.188 1.646) 9.830 8.558 ( -0.572 -4.460 5.755) 7.303 9.255 ( -12.348 3.536 -8.959) 15.661 9.513 ( -17.854 6.731 -7.319) 20.436 12.356 ( 5.048 -9.177 -4.041) 11.227 12.492 ( 0.923 -8.369 -1.475) 8.548 12.617 ( -7.990 9.973 2.164) 12.961 12.652 ( -5.669 9.183 -0.517) 10.805 12.979 ( -2.132 -0.425 -1.480) 2.630 13.091 ( 6.886 -6.788 -1.917) 9.858 13.123 ( -4.420 -1.319 -1.224) 4.772 13.281 ( 1.039 4.903 2.915) 5.798 13.516 ( 1.890 4.413 -2.726) 5.521 13.707 ( -7.322 -4.445 2.448) 8.908 13.985 ( 7.030 0.452 5.427) 8.893 14.318 ( -0.626 5.888 -2.379) 6.382 14.412 ( 2.520 -6.231 -2.035) 7.022 14.660 ( -3.137 -3.968 -0.578) 5.091 14.801 ( 1.619 -1.699 3.245) 4.004 14.931 ( 1.079 -1.285 0.315) 1.707 14.974 ( 5.802 4.181 0.701) 7.186 15.024 ( 4.349 -3.015 -0.687) 5.336 15.148 ( 5.164 1.800 3.256) 6.365 15.207 ( 2.065 -2.366 1.510) 3.484 15.854 ( 6.907 1.115 1.121) 7.086 16.179 ( 4.904 -5.664 9.342) 11.975 16.662 ( 3.711 -6.264 -10.487) 12.766 17.007 ( -12.313 9.497 1.107) 15.590======================= Grid point 148 (40/47) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.996 ( 38.598 3.587 -0.000) 38.765 2.538 ( 20.043 -13.604 -0.000) 24.224 3.625 ( -5.178 -25.230 0.000) 25.756 4.013 ( -10.022 2.183 0.000) 10.257 4.317 ( 22.252 1.914 -0.000) 22.334 4.475 ( 8.230 3.847 -0.000) 9.085 4.721 ( -2.525 -9.692 0.000) 10.015 5.171 ( 15.604 8.407 -0.000) 17.725 5.641 ( -29.959 26.729 0.000) 40.150 6.265 ( 5.658 -11.252 0.000) 12.594 6.769 ( 0.245 0.150 -0.000) 0.288 6.843 ( 2.636 -1.618 -0.000) 3.093 7.020 ( -7.174 -4.135 0.000) 8.280 7.088 ( -11.134 -4.640 0.000) 12.062 7.309 ( 14.151 -11.915 -0.000) 18.500 7.330 ( -2.164 2.824 -0.000) 3.558 7.625 ( -21.302 7.911 0.000) 22.724 7.816 ( -0.416 2.938 -0.000) 2.967 8.022 ( 7.069 12.333 -0.000) 14.215 8.189 ( -6.396 8.721 -0.000) 10.815 8.541 ( -2.257 -3.845 0.000) 4.458 8.673 ( -8.450 5.182 0.000) 9.913 9.395 ( -12.355 3.517 0.000) 12.846 9.828 ( -21.464 12.161 0.000) 24.670 12.177 ( 3.778 -7.282 0.000) 8.204 12.354 ( 1.176 -9.968 0.000) 10.038 12.781 ( 2.262 2.470 -0.000) 3.350 12.843 ( -7.743 7.995 -0.000) 11.130 12.948 ( -0.081 -0.400 0.000) 0.409 12.985 ( -3.802 -1.836 0.000) 4.222 13.155 ( -6.150 -4.257 0.000) 7.480 13.317 ( 4.171 5.433 -0.000) 6.849 13.515 ( 5.960 4.872 -0.000) 7.698 13.765 ( -7.127 -3.120 0.000) 7.780 13.946 ( 4.716 -1.066 -0.000) 4.835 14.239 ( 9.371 -7.251 -0.000) 11.849 14.407 ( -3.057 5.449 -0.000) 6.248 14.598 ( 2.186 -7.925 0.000) 8.221 14.775 ( -0.915 -2.782 0.000) 2.929 14.852 ( 8.298 -1.357 -0.000) 8.408 14.893 ( 6.831 -4.715 -0.000) 8.300 15.017 ( 1.267 5.508 -0.000) 5.651 15.138 ( 3.971 2.191 -0.000) 4.536 15.189 ( -0.080 0.360 -0.000) 0.368 15.795 ( 6.407 1.588 -0.000) 6.601 16.093 ( 5.990 -7.286 0.000) 9.432 16.476 ( 5.218 -5.512 0.000) 7.590 17.270 ( -12.209 8.859 0.000) 15.084======================= Grid point 155 (41/47) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.751 ( 0.000 4.921 13.387) 14.263 2.909 ( 0.000 16.303 13.546) 21.197 3.434 ( -0.000 -22.708 21.002) 30.931 3.936 ( 0.000 1.798 5.207) 5.508 4.472 ( 0.000 14.327 12.131) 18.773 4.681 ( -0.000 -4.662 -4.079) 6.195 4.734 ( 0.000 -1.425 2.831) 3.169 5.536 ( -0.000 -24.982 -29.029) 38.299 5.651 ( 0.000 -0.379 12.347) 12.353 6.235 ( -0.000 0.252 -7.118) 7.122 6.389 ( -0.000 4.469 -23.509) 23.930 6.629 ( 0.000 -1.511 13.934) 14.015 6.784 ( -0.000 18.115 -20.448) 27.318 7.064 ( 0.000 -0.320 9.517) 9.522 7.240 ( 0.000 5.011 17.496) 18.200 7.407 ( 0.000 6.939 14.217) 15.820 7.495 ( -0.000 -12.379 -11.564) 16.940 7.782 ( -0.000 -1.108 -6.506) 6.599 8.077 ( -0.000 -0.622 -14.223) 14.237 8.221 ( -0.000 10.310 -11.343) 15.328 8.574 ( 0.000 -6.629 15.153) 16.539 8.643 ( -0.000 -3.833 -0.801) 3.916 9.102 ( -0.000 -1.768 -13.313) 13.430 9.528 ( -0.000 -8.658 -22.508) 24.116 12.057 ( 0.000 6.590 1.230) 6.704 12.097 ( 0.000 9.377 -0.340) 9.383 12.817 ( 0.000 1.857 -0.637) 1.963 12.890 ( -0.000 -6.072 -3.849) 7.189 12.906 ( -0.000 -4.077 -3.944) 5.673 12.938 ( -0.000 3.270 -3.974) 5.147 12.999 ( 0.000 2.956 9.514) 9.963 13.488 ( -0.000 1.854 -10.278) 10.444 13.580 ( -0.000 -7.285 2.905) 7.843 13.675 ( -0.000 -2.560 0.112) 2.562 13.955 ( 0.000 5.962 4.243) 7.318 14.224 ( -0.000 2.167 -4.406) 4.910 14.504 ( 0.000 0.185 3.612) 3.617 14.535 ( 0.000 3.137 2.806) 4.209 14.796 ( 0.000 -2.374 6.886) 7.284 14.929 ( 0.000 -0.556 2.199) 2.268 14.953 ( 0.000 1.315 3.988) 4.200 15.181 ( -0.000 -1.769 -3.181) 3.640 15.300 ( 0.000 -3.715 7.293) 8.185 15.328 ( 0.000 -1.432 6.272) 6.433 15.991 ( 0.000 0.672 4.545) 4.594 16.040 ( 0.000 5.004 2.368) 5.536 16.560 ( 0.000 -0.363 9.458) 9.465 17.123 ( -0.000 -4.706 -13.505) 14.302======================= Grid point 156 (42/47) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.841 ( 12.911 5.461 4.202) 14.635 3.195 ( -6.852 7.128 -5.284) 11.211 3.587 ( -7.266 -9.847 35.263) 37.326 3.971 ( 8.237 0.437 7.419) 11.094 4.495 ( 5.685 -4.090 -9.543) 11.837 4.583 ( -0.712 3.993 -6.979) 8.072 4.868 ( -1.873 -4.794 1.763) 5.441 5.016 ( -5.024 -14.720 -9.284) 18.114 5.661 ( 18.851 3.092 2.541) 19.271 6.204 ( -6.598 2.959 4.093) 8.309 6.428 ( -18.126 3.050 -5.178) 19.097 6.734 ( -2.738 9.977 -16.409) 19.398 6.779 ( -1.187 2.532 6.293) 6.886 7.029 ( -0.367 -6.245 -6.264) 8.853 7.267 ( 12.727 1.743 7.107) 14.680 7.504 ( 2.485 -1.208 3.198) 4.226 7.577 ( -5.453 0.334 4.143) 6.856 7.817 ( 1.420 7.460 12.540) 14.660 7.917 ( -5.356 -1.518 -12.980) 14.124 8.190 ( 0.631 9.108 -13.211) 16.059 8.590 ( 11.235 -11.322 13.418) 20.843 8.649 ( 0.847 -3.021 7.560) 8.185 8.940 ( -3.780 0.564 -13.312) 13.850 9.211 ( -7.487 -7.074 -16.894) 19.787 12.202 ( -4.379 9.731 1.804) 10.822 12.234 ( -3.579 11.037 -0.822) 11.632 12.721 ( 4.277 -9.028 -2.728) 10.355 12.758 ( 1.190 -7.237 -2.107) 7.631 12.902 ( -1.246 3.149 -0.194) 3.392 12.957 ( -2.783 3.759 -2.428) 5.270 13.163 ( -0.867 3.894 9.429) 10.238 13.401 ( -0.637 3.057 -9.596) 10.091 13.478 ( 6.484 -7.411 0.869) 9.885 13.658 ( -5.818 -4.952 0.005) 7.640 14.064 ( 3.426 5.544 4.506) 7.923 14.212 ( -0.053 5.459 -4.486) 7.066 14.526 ( -1.263 -3.776 1.999) 4.455 14.589 ( -3.895 -0.355 0.081) 3.912 14.847 ( 1.925 -0.241 5.496) 5.829 14.928 ( -0.442 -1.307 -0.643) 1.522 15.009 ( 2.643 2.339 3.333) 4.854 15.126 ( 1.215 0.733 -2.854) 3.187 15.298 ( 3.286 -4.594 4.095) 6.976 15.350 ( 0.649 -3.970 3.069) 5.060 15.995 ( 7.297 2.128 2.093) 7.884 16.202 ( -7.411 4.940 4.560) 10.006 16.658 ( -1.437 -0.696 7.086) 7.264 16.892 ( 1.799 -5.767 -12.318) 13.720======================= Grid point 157 (43/47) =======================q-point: (-0.30 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.692 ( 23.470 3.322 -0.000) 23.704 3.155 ( 6.105 -8.240 0.000) 10.255 3.862 ( 2.682 3.683 -0.000) 4.556 3.936 ( -10.530 -17.753 0.000) 20.641 4.489 ( 9.378 5.742 -0.000) 10.996 4.494 ( -13.439 14.507 -0.000) 19.775 4.738 ( 5.025 -7.524 0.000) 9.048 4.974 ( -6.704 -9.736 0.000) 11.820 5.457 ( 22.336 5.560 -0.000) 23.018 6.476 ( -15.776 3.603 0.000) 16.182 6.491 ( -7.878 -10.874 0.000) 13.428 6.826 ( 3.152 1.814 -0.000) 3.637 6.826 ( -16.795 6.348 0.000) 17.955 7.041 ( -8.054 6.760 0.000) 10.515 7.218 ( 14.577 4.043 -0.000) 15.127 7.361 ( 6.599 -2.067 -0.000) 6.915 7.702 ( -3.355 -1.418 0.000) 3.642 7.870 ( 10.846 -3.310 -0.000) 11.339 7.904 ( -7.285 2.841 0.000) 7.820 8.274 ( -7.674 11.265 -0.000) 13.630 8.312 ( 20.321 -10.122 -0.000) 22.703 8.658 ( 1.104 -4.141 0.000) 4.286 8.990 ( -11.671 5.110 0.000) 12.741 9.217 ( -15.455 0.230 0.000) 15.457 12.408 ( -6.395 9.805 -0.000) 11.706 12.416 ( -6.735 10.259 -0.000) 12.272 12.527 ( 5.711 -8.786 0.000) 10.479 12.632 ( 1.917 -7.924 0.000) 8.152 12.944 ( -1.230 1.768 -0.000) 2.154 13.032 ( -5.074 2.562 0.000) 5.684 13.276 ( 1.558 3.547 -0.000) 3.874 13.278 ( 8.325 -7.679 -0.000) 11.326 13.419 ( -2.985 4.779 -0.000) 5.635 13.685 ( -8.042 -5.279 0.000) 9.620 14.083 ( 7.224 3.448 -0.000) 8.005 14.244 ( 1.533 5.637 -0.000) 5.842 14.489 ( -0.592 -6.014 0.000) 6.043 14.631 ( -6.998 -3.374 0.000) 7.769 14.858 ( 1.802 -0.655 -0.000) 1.918 14.920 ( -0.212 1.374 -0.000) 1.390 15.007 ( 6.797 4.162 -0.000) 7.969 15.099 ( 1.937 -1.352 -0.000) 2.362 15.225 ( 5.144 -2.047 -0.000) 5.536 15.295 ( 2.054 -5.132 0.000) 5.527 15.936 ( 8.082 1.685 -0.000) 8.256 16.336 ( -1.895 -2.435 0.000) 3.086 16.680 ( 2.399 -4.854 0.000) 5.415 16.795 ( -7.086 5.230 0.000) 8.808======================= Grid point 166 (44/47) =======================q-point: (-0.40 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.935 ( 0.000 7.420 -3.177) 8.071 2.935 ( 0.000 7.420 3.177) 8.071 4.010 ( -0.000 -6.217 -12.679) 14.121 4.010 ( 0.000 -6.217 12.679) 14.121 4.507 ( 0.000 -3.371 -0.705) 3.444 4.507 ( 0.000 -3.371 0.705) 3.444 5.001 ( -0.000 -7.129 -16.417) 17.898 5.001 ( 0.000 -7.129 16.417) 17.898 5.914 ( 0.000 2.301 -12.490) 12.700 5.914 ( 0.000 2.301 12.490) 12.700 6.336 ( -0.000 14.164 -15.291) 20.843 6.336 ( 0.000 14.164 15.291) 20.843 7.016 ( -0.000 -12.124 -14.478) 18.884 7.016 ( 0.000 -12.124 14.478) 18.884 7.454 ( 0.000 1.366 -5.931) 6.087 7.454 ( 0.000 1.366 5.931) 6.087 7.688 ( -0.000 -0.489 -17.325) 17.332 7.688 ( 0.000 -0.489 17.325) 17.332 7.887 ( -0.000 11.308 -15.025) 18.805 7.887 ( 0.000 11.308 15.025) 18.805 8.752 ( -0.000 -0.289 -6.953) 6.959 8.752 ( 0.000 -0.289 6.953) 6.959 9.049 ( -0.000 -9.707 -15.963) 18.683 9.049 ( 0.000 -9.707 15.963) 18.683 12.083 ( 0.000 8.250 -0.860) 8.294 12.083 ( 0.000 8.250 0.860) 8.294 12.824 ( -0.000 -4.149 -1.265) 4.338 12.824 ( -0.000 -4.149 1.265) 4.338 12.873 ( 0.000 1.195 -1.000) 1.558 12.873 ( 0.000 1.195 1.000) 1.558 13.240 ( -0.000 2.433 -10.404) 10.685 13.240 ( 0.000 2.433 10.404) 10.685 13.643 ( 0.000 -5.236 -1.762) 5.525 13.643 ( 0.000 -5.236 1.762) 5.525 14.076 ( 0.000 5.344 -6.047) 8.070 14.076 ( 0.000 5.344 6.047) 8.070 14.559 ( 0.000 0.661 -0.634) 0.916 14.559 ( 0.000 0.661 0.634) 0.916 14.935 ( -0.000 -2.996 -2.224) 3.732 14.935 ( 0.000 -2.996 2.224) 3.732 15.067 ( -0.000 0.451 -5.893) 5.910 15.067 ( 0.000 0.451 5.893) 5.910 15.401 ( 0.000 -2.793 -0.441) 2.828 15.401 ( 0.000 -2.793 0.441) 2.828 16.058 ( 0.000 4.246 -0.356) 4.261 16.058 ( 0.000 4.246 0.356) 4.261 16.815 ( -0.000 -3.818 -12.148) 12.734 16.815 ( 0.000 -3.818 12.148) 12.734======================= Grid point 262 (45/47) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.915 ( 0.000 -15.025 35.782) 38.809 2.922 ( -0.000 9.350 11.531) 14.845 3.441 ( 0.000 21.952 -7.588) 23.227 3.954 ( 0.000 -1.704 4.512) 4.823 4.603 ( 0.000 0.107 -0.548) 0.558 4.621 ( 0.000 -4.127 4.572) 6.160 4.768 ( 0.000 7.930 2.387) 8.281 4.969 ( -0.000 -22.230 -22.503) 31.632 5.602 ( -0.000 -5.063 19.267) 19.921 6.256 ( -0.000 5.657 -2.351) 6.126 6.477 ( 0.000 2.661 -20.160) 20.335 6.761 ( 0.000 7.535 3.095) 8.146 6.987 ( 0.000 -6.727 -10.510) 12.478 7.079 ( 0.000 5.096 -14.220) 15.106 7.269 ( 0.000 -0.251 16.210) 16.212 7.336 ( 0.000 -0.606 2.214) 2.295 7.611 ( 0.000 7.141 5.214) 8.842 7.786 ( 0.000 2.186 5.120) 5.567 7.997 ( 0.000 -4.317 -11.014) 11.830 8.339 ( 0.000 -10.162 17.210) 19.986 8.427 ( 0.000 2.077 -11.739) 11.921 8.559 ( -0.000 0.101 4.073) 4.074 9.070 ( -0.000 -1.712 -14.377) 14.479 9.307 ( 0.000 -7.920 -22.163) 23.536 12.264 ( -0.000 10.245 3.377) 10.787 12.360 ( -0.000 11.464 -0.602) 11.480 12.683 ( -0.000 -10.083 -5.016) 11.262 12.696 ( -0.000 -9.730 -4.767) 10.835 12.932 ( -0.000 2.709 -0.748) 2.810 13.025 ( 0.000 2.935 -4.454) 5.334 13.106 ( -0.000 6.145 9.074) 10.959 13.404 ( 0.000 -6.966 3.353) 7.731 13.560 ( -0.000 4.392 -9.558) 10.519 13.563 ( 0.000 -6.411 -1.645) 6.618 14.084 ( 0.000 3.814 6.522) 7.556 14.327 ( 0.000 6.120 -1.691) 6.350 14.408 ( -0.000 -6.912 3.080) 7.567 14.581 ( 0.000 0.775 -2.748) 2.856 14.821 ( -0.000 2.781 3.919) 4.806 14.924 ( 0.000 0.369 -0.156) 0.401 15.009 ( -0.000 3.848 4.449) 5.882 15.155 ( -0.000 -5.322 4.257) 6.815 15.197 ( -0.000 0.899 2.805) 2.946 15.267 ( -0.000 -3.381 4.667) 5.763 15.984 ( 0.000 -1.541 8.957) 9.089 16.196 ( 0.000 7.485 2.178) 7.796 16.582 ( 0.000 2.725 4.242) 5.042 16.969 ( -0.000 -7.837 -12.599) 14.837======================= Grid point 263 (46/47) =======================q-point: (-0.30 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.017 ( 12.330 0.000 12.330) 17.437 3.078 ( 7.520 -0.000 7.520) 10.634 3.626 ( -1.715 -0.000 -1.715) 2.425 3.929 ( 0.248 0.000 0.248) 0.350 4.474 ( 2.825 -0.000 2.825) 3.995 4.668 ( 6.726 -0.000 6.726) 9.512 4.702 ( -6.317 0.000 -6.317) 8.934 4.844 ( -9.595 -0.000 -9.595) 13.569 5.728 ( 11.454 -0.000 11.454) 16.198 6.195 ( 2.089 0.000 2.089) 2.954 6.482 ( -12.606 -0.000 -12.606) 17.827 6.761 ( -13.615 0.000 -13.615) 19.255 6.855 ( 2.119 -0.000 2.119) 2.996 7.036 ( -4.301 0.000 -4.301) 6.083 7.304 ( 11.232 0.000 11.232) 15.884 7.489 ( 1.671 0.000 1.671) 2.363 7.595 ( 0.470 0.000 0.470) 0.665 7.895 ( -8.907 0.000 -8.907) 12.596 7.915 ( 9.300 0.000 9.300) 13.152 8.311 ( -4.706 -0.000 -4.706) 6.655 8.397 ( 13.322 0.000 13.322) 18.840 8.610 ( 4.724 0.000 4.724) 6.681 8.959 ( -10.624 0.000 -10.624) 15.024 9.100 ( -14.887 -0.000 -14.887) 21.053 12.426 ( -0.550 -0.000 -0.550) 0.778 12.458 ( -1.943 0.000 -1.943) 2.747 12.514 ( 0.581 0.000 0.581) 0.822 12.573 ( -1.732 -0.000 -1.732) 2.450 12.950 ( -0.289 0.000 -0.289) 0.409 13.013 ( -2.780 0.000 -2.780) 3.932 13.280 ( 4.211 -0.000 4.211) 5.956 13.305 ( 3.973 0.000 3.973) 5.618 13.514 ( -3.983 -0.000 -3.983) 5.633 13.520 ( -4.716 0.000 -4.716) 6.670 14.154 ( 6.220 0.000 6.220) 8.796 14.370 ( 2.708 0.000 2.708) 3.830 14.375 ( -3.031 -0.000 -3.031) 4.286 14.556 ( -4.326 0.000 -4.326) 6.117 14.861 ( 2.050 0.000 2.050) 2.899 14.921 ( -0.852 0.000 -0.852) 1.205 15.082 ( 3.685 0.000 3.685) 5.211 15.134 ( 1.849 -0.000 1.849) 2.615 15.232 ( 2.537 0.000 2.537) 3.588 15.262 ( 1.219 0.000 1.219) 1.724 16.034 ( 6.511 0.000 6.511) 9.208 16.257 ( 1.416 0.000 1.416) 2.002 16.686 ( -3.290 0.000 -3.290) 4.653 16.777 ( -3.464 -0.000 -3.464) 4.898======================= Grid point 274 (47/47) =======================q-point: (-0.30 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.134 ( 0.000 7.187 -7.185) 10.162 3.134 ( 0.000 7.187 7.185) 10.162 3.798 ( -0.000 -8.276 -25.547) 26.854 3.798 ( 0.000 -8.276 25.547) 26.854 4.550 ( 0.000 5.906 -7.310) 9.398 4.550 ( 0.000 5.906 7.310) 9.398 4.784 ( -0.000 -9.543 -1.252) 9.625 4.784 ( -0.000 -9.543 1.252) 9.625 6.017 ( 0.000 4.279 -15.841) 16.409 6.017 ( 0.000 4.279 15.841) 16.409 6.477 ( -0.000 -2.297 -20.083) 20.214 6.477 ( 0.000 -2.297 20.083) 20.214 6.917 ( -0.000 2.816 -7.454) 7.968 6.917 ( 0.000 2.816 7.454) 7.968 7.487 ( -0.000 0.974 -7.182) 7.248 7.487 ( 0.000 0.974 7.182) 7.248 7.676 ( -0.000 0.246 -14.718) 14.720 7.676 ( 0.000 0.246 14.718) 14.720 8.101 ( -0.000 5.347 -15.006) 15.930 8.101 ( 0.000 5.347 15.006) 15.930 8.742 ( -0.000 -0.773 -5.779) 5.830 8.742 ( 0.000 -0.773 5.779) 5.830 8.806 ( 0.000 -7.560 -14.325) 16.197 8.806 ( 0.000 -7.560 14.325) 16.197 12.328 ( 0.000 11.235 -2.017) 11.415 12.328 ( 0.000 11.235 2.017) 11.415 12.628 ( 0.000 -10.103 -0.242) 10.106 12.628 ( 0.000 -10.103 0.242) 10.106 12.948 ( 0.000 2.533 -1.924) 3.181 12.948 ( 0.000 2.533 1.924) 3.181 13.329 ( -0.000 5.195 -9.608) 10.923 13.329 ( 0.000 5.195 9.608) 10.923 13.488 ( 0.000 -7.189 -2.946) 7.769 13.488 ( 0.000 -7.189 2.946) 7.769 14.233 ( 0.000 6.796 -5.474) 8.726 14.233 ( 0.000 6.796 5.474) 8.726 14.496 ( -0.000 -5.283 -3.881) 6.555 14.496 ( 0.000 -5.283 3.881) 6.555 14.896 ( -0.000 -0.124 -2.074) 2.077 14.896 ( 0.000 -0.124 2.074) 2.077 15.118 ( -0.000 3.390 -3.959) 5.212 15.118 ( 0.000 3.390 3.959) 5.212 15.303 ( -0.000 -4.591 -1.931) 4.980 15.303 ( -0.000 -4.591 1.931) 4.980 16.167 ( 0.000 3.598 -4.186) 5.520 16.167 ( 0.000 3.598 4.186) 5.520 16.716 ( -0.000 -3.307 -8.013) 8.669 16.716 ( 0.000 -3.307 8.013) 8.669=================== 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 3/48000 10.0 590.054 590.054 590.054 -0.000 -0.000 0.000 3/48000 20.0 239.746 239.746 239.746 -0.000 -0.000 0.000 3/48000 30.0 96.805 96.805 96.805 -0.000 -0.000 0.000 3/48000 40.0 49.648 49.648 49.648 -0.000 -0.000 0.000 3/48000 50.0 29.489 29.489 29.489 -0.000 -0.000 0.000 3/48000 60.0 19.527 19.527 19.527 -0.000 -0.000 0.000 3/48000 70.0 14.103 14.103 14.103 -0.000 -0.000 0.000 3/48000 80.0 10.890 10.890 10.890 -0.000 -0.000 0.000 3/48000 90.0 8.842 8.842 8.842 -0.000 -0.000 0.000 3/48000 100.0 7.453 7.453 7.453 -0.000 -0.000 0.000 3/48000 110.0 6.459 6.459 6.459 -0.000 -0.000 0.000 3/48000 120.0 5.718 5.718 5.718 -0.000 -0.000 0.000 3/48000 130.0 5.145 5.145 5.145 -0.000 -0.000 0.000 3/48000 140.0 4.689 4.689 4.689 -0.000 -0.000 0.000 3/48000 150.0 4.317 4.317 4.317 -0.000 -0.000 0.000 3/48000 160.0 4.007 4.007 4.007 -0.000 -0.000 0.000 3/48000 170.0 3.744 3.744 3.744 -0.000 -0.000 0.000 3/48000 180.0 3.518 3.518 3.518 -0.000 -0.000 0.000 3/48000 190.0 3.321 3.321 3.321 -0.000 -0.000 0.000 3/48000 200.0 3.148 3.148 3.148 -0.000 -0.000 0.000 3/48000 210.0 2.994 2.994 2.994 -0.000 -0.000 0.000 3/48000 220.0 2.856 2.856 2.856 -0.000 -0.000 0.000 3/48000 230.0 2.731 2.731 2.731 -0.000 -0.000 0.000 3/48000 240.0 2.617 2.617 2.617 -0.000 -0.000 0.000 3/48000 250.0 2.514 2.514 2.514 -0.000 -0.000 0.000 3/48000 260.0 2.419 2.419 2.419 -0.000 -0.000 0.000 3/48000 270.0 2.331 2.331 2.331 -0.000 -0.000 0.000 3/48000 280.0 2.249 2.249 2.249 -0.000 -0.000 0.000 3/48000 290.0 2.174 2.174 2.174 -0.000 -0.000 0.000 3/48000 300.0 2.103 2.103 2.103 -0.000 -0.000 0.000 3/48000 310.0 2.037 2.037 2.037 -0.000 -0.000 0.000 3/48000 320.0 1.976 1.976 1.976 -0.000 -0.000 0.000 3/48000 330.0 1.918 1.918 1.918 -0.000 -0.000 0.000 3/48000 340.0 1.863 1.863 1.863 -0.000 -0.000 0.000 3/48000 350.0 1.812 1.812 1.812 -0.000 -0.000 0.000 3/48000 360.0 1.763 1.763 1.763 -0.000 -0.000 0.000 3/48000 370.0 1.717 1.717 1.717 -0.000 -0.000 0.000 3/48000 380.0 1.673 1.673 1.673 -0.000 -0.000 0.000 3/48000 390.0 1.631 1.631 1.631 -0.000 -0.000 0.000 3/48000 400.0 1.592 1.592 1.592 -0.000 -0.000 0.000 3/48000 410.0 1.554 1.554 1.554 -0.000 -0.000 0.000 3/48000 420.0 1.518 1.518 1.518 -0.000 -0.000 0.000 3/48000 430.0 1.484 1.484 1.484 -0.000 -0.000 0.000 3/48000 440.0 1.451 1.451 1.451 -0.000 -0.000 0.000 3/48000 450.0 1.420 1.420 1.420 -0.000 -0.000 0.000 3/48000 460.0 1.390 1.390 1.390 -0.000 -0.000 0.000 3/48000 470.0 1.361 1.361 1.361 -0.000 -0.000 0.000 3/48000 480.0 1.334 1.334 1.334 -0.000 -0.000 0.000 3/48000 490.0 1.307 1.307 1.307 -0.000 -0.000 0.000 3/48000 500.0 1.282 1.282 1.282 -0.000 -0.000 0.000 3/48000 510.0 1.257 1.257 1.257 -0.000 -0.000 0.000 3/48000 520.0 1.234 1.234 1.234 -0.000 -0.000 0.000 3/48000 530.0 1.211 1.211 1.211 -0.000 -0.000 0.000 3/48000 540.0 1.189 1.189 1.189 -0.000 -0.000 0.000 3/48000 550.0 1.168 1.168 1.168 -0.000 -0.000 0.000 3/48000 560.0 1.148 1.148 1.148 -0.000 -0.000 0.000 3/48000 570.0 1.128 1.128 1.128 -0.000 -0.000 0.000 3/48000 580.0 1.109 1.109 1.109 -0.000 -0.000 0.000 3/48000 590.0 1.091 1.091 1.091 -0.000 -0.000 0.000 3/48000 600.0 1.073 1.073 1.073 -0.000 -0.000 0.000 3/48000 610.0 1.056 1.056 1.056 -0.000 -0.000 0.000 3/48000 620.0 1.039 1.039 1.039 -0.000 -0.000 0.000 3/48000 630.0 1.023 1.023 1.023 -0.000 -0.000 0.000 3/48000 640.0 1.007 1.007 1.007 -0.000 -0.000 0.000 3/48000 650.0 0.992 0.992 0.992 -0.000 -0.000 0.000 3/48000 660.0 0.977 0.977 0.977 -0.000 -0.000 0.000 3/48000 670.0 0.963 0.963 0.963 -0.000 -0.000 0.000 3/48000 680.0 0.949 0.949 0.949 -0.000 -0.000 0.000 3/48000 690.0 0.935 0.935 0.935 -0.000 -0.000 0.000 3/48000 700.0 0.922 0.922 0.922 -0.000 -0.000 0.000 3/48000 710.0 0.909 0.909 0.909 -0.000 -0.000 0.000 3/48000 720.0 0.897 0.897 0.897 -0.000 -0.000 0.000 3/48000 730.0 0.885 0.885 0.885 -0.000 -0.000 0.000 3/48000 740.0 0.873 0.873 0.873 -0.000 -0.000 0.000 3/48000 750.0 0.862 0.862 0.862 -0.000 -0.000 0.000 3/48000 760.0 0.850 0.850 0.850 -0.000 -0.000 0.000 3/48000 770.0 0.840 0.840 0.840 -0.000 -0.000 0.000 3/48000 780.0 0.829 0.829 0.829 -0.000 -0.000 0.000 3/48000 790.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/48000 800.0 0.808 0.808 0.808 -0.000 -0.000 0.000 3/48000 810.0 0.799 0.799 0.799 -0.000 -0.000 0.000 3/48000 820.0 0.789 0.789 0.789 -0.000 -0.000 0.000 3/48000 830.0 0.780 0.780 0.780 -0.000 -0.000 0.000 3/48000 840.0 0.770 0.770 0.770 -0.000 -0.000 0.000 3/48000 850.0 0.762 0.762 0.762 -0.000 -0.000 0.000 3/48000 860.0 0.753 0.753 0.753 -0.000 -0.000 0.000 3/48000 870.0 0.744 0.744 0.744 -0.000 -0.000 0.000 3/48000 880.0 0.736 0.736 0.736 -0.000 -0.000 0.000 3/48000 890.0 0.728 0.728 0.728 -0.000 -0.000 0.000 3/48000 900.0 0.720 0.720 0.720 -0.000 -0.000 0.000 3/48000 910.0 0.712 0.712 0.712 -0.000 -0.000 0.000 3/48000 920.0 0.704 0.704 0.704 -0.000 -0.000 0.000 3/48000 930.0 0.697 0.697 0.697 -0.000 -0.000 0.000 3/48000 940.0 0.689 0.689 0.689 -0.000 -0.000 0.000 3/48000 950.0 0.682 0.682 0.682 -0.000 -0.000 0.000 3/48000 960.0 0.675 0.675 0.675 -0.000 -0.000 0.000 3/48000 970.0 0.668 0.668 0.668 -0.000 -0.000 0.000 3/48000 980.0 0.662 0.662 0.662 -0.000 -0.000 0.000 3/48000 990.0 0.655 0.655 0.655 -0.000 -0.000 0.000 3/48000 1000.0 0.648 0.648 0.648 -0.000 -0.000 0.000 3/48000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 00:40:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|