# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/1e760465-b5bb-4d11-9d45-32fa98278c1b/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 Lu2CdS4 / Fd-3m (227) / materials id 8269](https://mdr.nims.go.jp/datasets/0687833b-e16c-4e7e-936f-b8e47ef783c1) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:49:33]-------------------------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 5.474936324999999 5.474936324999999 b 5.474936324999999 0.000000000000000 5.474936324999999 c 5.474936324999999 5.474936324999999 0.000000000000000Atomic positions (fractional): *1 S 0.86678721751719 0.39963834744843 0.86678721751719 32.065 2 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 3 S 0.38321278248281 0.38321278248281 0.85036165255157 32.065 4 S 0.85036165255157 0.38321278248281 0.38321278248281 32.065 5 S 0.86678721751719 0.86678721751719 0.39963834744843 32.065 6 S 0.39963834744843 0.86678721751719 0.86678721751719 32.065 7 S 0.38321278248281 0.85036165255157 0.38321278248281 32.065 8 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 *11 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 13 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.949872649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.949872649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949872649999998Atomic positions (fractional): *1 S 0.13321278248281 0.36678721751719 0.63321278248281 32.065 > 1 2 S 0.38321278248281 0.88321278248281 0.88321278248281 32.065 > 2 3 S 0.61678721751719 0.11678721751719 0.88321278248281 32.065 > 3 4 S 0.88321278248281 0.11678721751719 0.61678721751719 32.065 > 4 5 S 0.13321278248281 0.13321278248281 0.86678721751719 32.065 > 5 6 S 0.36678721751719 0.13321278248281 0.63321278248281 32.065 > 6 7 S 0.11678721751719 0.88321278248281 0.61678721751719 32.065 > 7 8 S 0.36678721751719 0.36678721751719 0.86678721751719 32.065 > 8 9 S 0.13321278248281 0.86678721751719 0.13321278248281 32.065 > 1 10 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 > 2 11 S 0.61678721751719 0.61678721751719 0.38321278248281 32.065 > 3 12 S 0.88321278248281 0.61678721751719 0.11678721751719 32.065 > 4 13 S 0.13321278248281 0.63321278248281 0.36678721751719 32.065 > 5 14 S 0.36678721751719 0.63321278248281 0.13321278248281 32.065 > 6 15 S 0.11678721751719 0.38321278248281 0.11678721751719 32.065 > 7 16 S 0.36678721751719 0.86678721751719 0.36678721751719 32.065 > 8 17 S 0.63321278248281 0.36678721751719 0.13321278248281 32.065 > 1 18 S 0.88321278248281 0.88321278248281 0.38321278248281 32.065 > 2 19 S 0.11678721751719 0.11678721751719 0.38321278248281 32.065 > 3 20 S 0.38321278248281 0.11678721751719 0.11678721751719 32.065 > 4 21 S 0.63321278248281 0.13321278248281 0.36678721751719 32.065 > 5 22 S 0.86678721751719 0.13321278248281 0.13321278248281 32.065 > 6 23 S 0.61678721751719 0.88321278248281 0.11678721751719 32.065 > 7 24 S 0.86678721751719 0.36678721751719 0.36678721751719 32.065 > 8 25 S 0.63321278248281 0.86678721751719 0.63321278248281 32.065 > 1 26 S 0.88321278248281 0.38321278248281 0.88321278248281 32.065 > 2 27 S 0.11678721751719 0.61678721751719 0.88321278248281 32.065 > 3 28 S 0.38321278248281 0.61678721751719 0.61678721751719 32.065 > 4 29 S 0.63321278248281 0.63321278248281 0.86678721751719 32.065 > 5 30 S 0.86678721751719 0.63321278248281 0.63321278248281 32.065 > 6 31 S 0.61678721751719 0.38321278248281 0.61678721751719 32.065 > 7 32 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 10 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 10 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 10 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 10 *41 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 11 42 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 12 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 13 44 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 14 45 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 11 46 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 12 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 13 48 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 14 49 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 11 50 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 12 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 13 52 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 14 53 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 11 54 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 12 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 13 56 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 10.949872649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.949872649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949872649999998Atomic positions (fractional): *1 S 0.13321278248281 0.36678721751719 0.63321278248281 32.065 > 1 2 S 0.38321278248281 0.88321278248281 0.88321278248281 32.065 > 2 3 S 0.61678721751719 0.11678721751719 0.88321278248281 32.065 > 3 4 S 0.88321278248281 0.11678721751719 0.61678721751719 32.065 > 4 5 S 0.13321278248281 0.13321278248281 0.86678721751719 32.065 > 5 6 S 0.36678721751719 0.13321278248281 0.63321278248281 32.065 > 6 7 S 0.11678721751719 0.88321278248281 0.61678721751719 32.065 > 7 8 S 0.36678721751719 0.36678721751719 0.86678721751719 32.065 > 8 9 S 0.13321278248281 0.86678721751719 0.13321278248281 32.065 > 1 10 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 > 2 11 S 0.61678721751719 0.61678721751719 0.38321278248281 32.065 > 3 12 S 0.88321278248281 0.61678721751719 0.11678721751719 32.065 > 4 13 S 0.13321278248281 0.63321278248281 0.36678721751719 32.065 > 5 14 S 0.36678721751719 0.63321278248281 0.13321278248281 32.065 > 6 15 S 0.11678721751719 0.38321278248281 0.11678721751719 32.065 > 7 16 S 0.36678721751719 0.86678721751719 0.36678721751719 32.065 > 8 17 S 0.63321278248281 0.36678721751719 0.13321278248281 32.065 > 1 18 S 0.88321278248281 0.88321278248281 0.38321278248281 32.065 > 2 19 S 0.11678721751719 0.11678721751719 0.38321278248281 32.065 > 3 20 S 0.38321278248281 0.11678721751719 0.11678721751719 32.065 > 4 21 S 0.63321278248281 0.13321278248281 0.36678721751719 32.065 > 5 22 S 0.86678721751719 0.13321278248281 0.13321278248281 32.065 > 6 23 S 0.61678721751719 0.88321278248281 0.11678721751719 32.065 > 7 24 S 0.86678721751719 0.36678721751719 0.36678721751719 32.065 > 8 25 S 0.63321278248281 0.86678721751719 0.63321278248281 32.065 > 1 26 S 0.88321278248281 0.38321278248281 0.88321278248281 32.065 > 2 27 S 0.11678721751719 0.61678721751719 0.88321278248281 32.065 > 3 28 S 0.38321278248281 0.61678721751719 0.61678721751719 32.065 > 4 29 S 0.63321278248281 0.63321278248281 0.86678721751719 32.065 > 5 30 S 0.86678721751719 0.63321278248281 0.63321278248281 32.065 > 6 31 S 0.61678721751719 0.38321278248281 0.61678721751719 32.065 > 7 32 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 > 8 *33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 9 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 10 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 9 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 10 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 9 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 10 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 9 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 10 *41 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 11 42 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 12 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 13 44 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 14 45 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 11 46 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 12 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 13 48 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 14 49 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 11 50 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 12 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 13 52 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 14 53 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 11 54 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 12 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 13 56 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.4225973 0.0000000 0.0000000 0.0000000 6.4225973 0.0000000 0.0000000 0.0000000 6.4225973-------------------------- Born effective charges -------------------------- 1 S -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 2 S -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 3 S -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 4 S -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 5 S -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 6 S -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 7 S -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 8 S -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 9 Cd 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 10 Cd 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 11 Lu 3.7064104 0.4427535 0.4427535 0.4427535 3.7064104 0.4427535 0.4427535 0.4427535 3.7064104 12 Lu 3.7064104 -0.4427535 0.4427535 -0.4427535 3.7064104 -0.4427535 0.4427535 -0.4427535 3.7064104 13 Lu 3.7064104 -0.4427535 -0.4427535 -0.4427535 3.7064104 0.4427535 -0.4427535 0.4427535 3.7064104 14 Lu 3.7064104 0.4427535 -0.4427535 0.4427535 3.7064104 -0.4427535 -0.4427535 -0.4427535 3.7064104----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), data: True-----Solver_atoms: 1 -- 56 / 56Time (Solver_compr_matrix_reshape): 0.001Solver_block: 80 / 80 - Time: 0.020Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.021--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (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 2026-01-07 22:49:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:49:36]-------------------------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 5.474936324999999 5.474936324999999 b 5.474936324999999 0.000000000000000 5.474936324999999 c 5.474936324999999 5.474936324999999 0.000000000000000Atomic positions (fractional): 1 S 0.86678721751719 0.39963834744843 0.86678721751719 32.065 2 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 3 S 0.38321278248281 0.38321278248281 0.85036165255157 32.065 4 S 0.85036165255157 0.38321278248281 0.38321278248281 32.065 5 S 0.86678721751719 0.86678721751719 0.39963834744843 32.065 6 S 0.39963834744843 0.86678721751719 0.86678721751719 32.065 7 S 0.38321278248281 0.85036165255157 0.38321278248281 32.065 8 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 11 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 13 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967-------------------------------- supercell ---------------------------------Lattice vectors: a 10.949872649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.949872649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949872649999998Atomic positions (fractional): 1 S 0.13321278248281 0.36678721751719 0.63321278248281 32.065 > 1 2 S 0.38321278248281 0.88321278248281 0.88321278248281 32.065 > 2 3 S 0.61678721751719 0.11678721751719 0.88321278248281 32.065 > 3 4 S 0.88321278248281 0.11678721751719 0.61678721751719 32.065 > 4 5 S 0.13321278248281 0.13321278248281 0.86678721751719 32.065 > 5 6 S 0.36678721751719 0.13321278248281 0.63321278248281 32.065 > 6 7 S 0.11678721751719 0.88321278248281 0.61678721751719 32.065 > 7 8 S 0.36678721751719 0.36678721751719 0.86678721751719 32.065 > 8 9 S 0.13321278248281 0.86678721751719 0.13321278248281 32.065 > 1 10 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 > 2 11 S 0.61678721751719 0.61678721751719 0.38321278248281 32.065 > 3 12 S 0.88321278248281 0.61678721751719 0.11678721751719 32.065 > 4 13 S 0.13321278248281 0.63321278248281 0.36678721751719 32.065 > 5 14 S 0.36678721751719 0.63321278248281 0.13321278248281 32.065 > 6 15 S 0.11678721751719 0.38321278248281 0.11678721751719 32.065 > 7 16 S 0.36678721751719 0.86678721751719 0.36678721751719 32.065 > 8 17 S 0.63321278248281 0.36678721751719 0.13321278248281 32.065 > 1 18 S 0.88321278248281 0.88321278248281 0.38321278248281 32.065 > 2 19 S 0.11678721751719 0.11678721751719 0.38321278248281 32.065 > 3 20 S 0.38321278248281 0.11678721751719 0.11678721751719 32.065 > 4 21 S 0.63321278248281 0.13321278248281 0.36678721751719 32.065 > 5 22 S 0.86678721751719 0.13321278248281 0.13321278248281 32.065 > 6 23 S 0.61678721751719 0.88321278248281 0.11678721751719 32.065 > 7 24 S 0.86678721751719 0.36678721751719 0.36678721751719 32.065 > 8 25 S 0.63321278248281 0.86678721751719 0.63321278248281 32.065 > 1 26 S 0.88321278248281 0.38321278248281 0.88321278248281 32.065 > 2 27 S 0.11678721751719 0.61678721751719 0.88321278248281 32.065 > 3 28 S 0.38321278248281 0.61678721751719 0.61678721751719 32.065 > 4 29 S 0.63321278248281 0.63321278248281 0.86678721751719 32.065 > 5 30 S 0.86678721751719 0.63321278248281 0.63321278248281 32.065 > 6 31 S 0.61678721751719 0.38321278248281 0.61678721751719 32.065 > 7 32 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 > 8 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 34 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 34 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 34 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 34 41 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 41 42 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 42 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 43 44 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 44 45 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 41 46 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 42 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 43 48 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 44 49 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 41 50 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 42 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 43 52 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 44 53 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 41 54 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 42 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 43 56 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 44----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.4225973 0.0000000 0.0000000 0.0000000 6.4225973 0.0000000 0.0000000 0.0000000 6.4225973-------------------------- Born effective charges -------------------------- 1 S -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 2 S -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 3 S -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 4 S -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 5 S -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 6 S -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 7 S -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 8 S -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 9 Cd 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 10 Cd 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 11 Lu 3.7064104 0.4427535 0.4427535 0.4427535 3.7064104 0.4427535 0.4427535 0.4427535 3.7064104 12 Lu 3.7064104 -0.4427535 0.4427535 -0.4427535 3.7064104 -0.4427535 0.4427535 -0.4427535 3.7064104 13 Lu 3.7064104 -0.4427535 -0.4427535 -0.4427535 3.7064104 0.4427535 -0.4427535 0.4427535 3.7064104 14 Lu 3.7064104 0.4427535 -0.4427535 0.4427535 3.7064104 -0.4427535 -0.4427535 -0.4427535 3.7064104----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000003 (yxz) 0.00000003 (yxz) 0.00000003 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:49:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:49:39]-------------------------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 5.474936324999999 5.474936324999999 b 5.474936324999999 0.000000000000000 5.474936324999999 c 5.474936324999999 5.474936324999999 0.000000000000000Atomic positions (fractional): 1 S 0.86678721751719 0.39963834744843 0.86678721751719 32.065 2 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 3 S 0.38321278248281 0.38321278248281 0.85036165255157 32.065 4 S 0.85036165255157 0.38321278248281 0.38321278248281 32.065 5 S 0.86678721751719 0.86678721751719 0.39963834744843 32.065 6 S 0.39963834744843 0.86678721751719 0.86678721751719 32.065 7 S 0.38321278248281 0.85036165255157 0.38321278248281 32.065 8 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 11 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 12 Lu 0.62500000000000 0.12500000000000 0.62500000000000 174.967 13 Lu 0.12500000000000 0.62500000000000 0.62500000000000 174.967 14 Lu 0.62500000000000 0.62500000000000 0.12500000000000 174.967-------------------------------- supercell ---------------------------------Lattice vectors: a 10.949872649999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.949872649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.949872649999998Atomic positions (fractional): 1 S 0.13321278248281 0.36678721751719 0.63321278248281 32.065 > 1 2 S 0.38321278248281 0.88321278248281 0.88321278248281 32.065 > 2 3 S 0.61678721751719 0.11678721751719 0.88321278248281 32.065 > 3 4 S 0.88321278248281 0.11678721751719 0.61678721751719 32.065 > 4 5 S 0.13321278248281 0.13321278248281 0.86678721751719 32.065 > 5 6 S 0.36678721751719 0.13321278248281 0.63321278248281 32.065 > 6 7 S 0.11678721751719 0.88321278248281 0.61678721751719 32.065 > 7 8 S 0.36678721751719 0.36678721751719 0.86678721751719 32.065 > 8 9 S 0.13321278248281 0.86678721751719 0.13321278248281 32.065 > 1 10 S 0.38321278248281 0.38321278248281 0.38321278248281 32.065 > 2 11 S 0.61678721751719 0.61678721751719 0.38321278248281 32.065 > 3 12 S 0.88321278248281 0.61678721751719 0.11678721751719 32.065 > 4 13 S 0.13321278248281 0.63321278248281 0.36678721751719 32.065 > 5 14 S 0.36678721751719 0.63321278248281 0.13321278248281 32.065 > 6 15 S 0.11678721751719 0.38321278248281 0.11678721751719 32.065 > 7 16 S 0.36678721751719 0.86678721751719 0.36678721751719 32.065 > 8 17 S 0.63321278248281 0.36678721751719 0.13321278248281 32.065 > 1 18 S 0.88321278248281 0.88321278248281 0.38321278248281 32.065 > 2 19 S 0.11678721751719 0.11678721751719 0.38321278248281 32.065 > 3 20 S 0.38321278248281 0.11678721751719 0.11678721751719 32.065 > 4 21 S 0.63321278248281 0.13321278248281 0.36678721751719 32.065 > 5 22 S 0.86678721751719 0.13321278248281 0.13321278248281 32.065 > 6 23 S 0.61678721751719 0.88321278248281 0.11678721751719 32.065 > 7 24 S 0.86678721751719 0.36678721751719 0.36678721751719 32.065 > 8 25 S 0.63321278248281 0.86678721751719 0.63321278248281 32.065 > 1 26 S 0.88321278248281 0.38321278248281 0.88321278248281 32.065 > 2 27 S 0.11678721751719 0.61678721751719 0.88321278248281 32.065 > 3 28 S 0.38321278248281 0.61678721751719 0.61678721751719 32.065 > 4 29 S 0.63321278248281 0.63321278248281 0.86678721751719 32.065 > 5 30 S 0.86678721751719 0.63321278248281 0.63321278248281 32.065 > 6 31 S 0.61678721751719 0.38321278248281 0.61678721751719 32.065 > 7 32 S 0.86678721751719 0.86678721751719 0.86678721751719 32.065 > 8 33 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 33 34 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 34 35 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 33 36 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 34 37 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 33 38 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 34 39 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 33 40 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 34 41 Lu 0.12500000000000 0.12500000000000 0.62500000000000 174.967 > 41 42 Lu 0.37500000000000 0.12500000000000 0.87500000000000 174.967 > 42 43 Lu 0.62500000000000 0.87500000000000 0.87500000000000 174.967 > 43 44 Lu 0.87500000000000 0.87500000000000 0.62500000000000 174.967 > 44 45 Lu 0.12500000000000 0.62500000000000 0.12500000000000 174.967 > 41 46 Lu 0.37500000000000 0.62500000000000 0.37500000000000 174.967 > 42 47 Lu 0.62500000000000 0.37500000000000 0.37500000000000 174.967 > 43 48 Lu 0.87500000000000 0.37500000000000 0.12500000000000 174.967 > 44 49 Lu 0.62500000000000 0.12500000000000 0.12500000000000 174.967 > 41 50 Lu 0.87500000000000 0.12500000000000 0.37500000000000 174.967 > 42 51 Lu 0.12500000000000 0.87500000000000 0.37500000000000 174.967 > 43 52 Lu 0.37500000000000 0.87500000000000 0.12500000000000 174.967 > 44 53 Lu 0.62500000000000 0.62500000000000 0.62500000000000 174.967 > 41 54 Lu 0.87500000000000 0.62500000000000 0.87500000000000 174.967 > 42 55 Lu 0.12500000000000 0.37500000000000 0.87500000000000 174.967 > 43 56 Lu 0.37500000000000 0.37500000000000 0.62500000000000 174.967 > 44----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.4225973 0.0000000 0.0000000 0.0000000 6.4225973 0.0000000 0.0000000 0.0000000 6.4225973-------------------------- Born effective charges -------------------------- 1 S -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 2 S -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 3 S -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 4 S -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 5 S -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 6 S -2.4938184 0.2007887 0.2007887 0.2007887 -2.4938184 -0.2007887 0.2007887 -0.2007887 -2.4938184 7 S -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 0.2007887 -0.2007887 0.2007887 -2.4938184 8 S -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 -0.2007887 -0.2007887 -0.2007887 -2.4938184 9 Cd 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 10 Cd 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 0.0000000 0.0000000 0.0000000 2.5624531 11 Lu 3.7064104 0.4427535 0.4427535 0.4427535 3.7064104 0.4427535 0.4427535 0.4427535 3.7064104 12 Lu 3.7064104 -0.4427535 0.4427535 -0.4427535 3.7064104 -0.4427535 0.4427535 -0.4427535 3.7064104 13 Lu 3.7064104 -0.4427535 -0.4427535 -0.4427535 3.7064104 0.4427535 -0.4427535 0.4427535 3.7064104 14 Lu 3.7064104 0.4427535 -0.4427535 0.4427535 3.7064104 -0.4427535 -0.4427535 -0.4427535 3.7064104----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000003 (yxz) 0.00000003 (yxz) 0.00000003 (yzx)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 ... [ 8 8 8 ]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: 0.60, Number of G-points: 307, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/29) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 29Calculating 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 1.370 ( -0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.370 ( -0.000 -0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( -0.000 0.000 -0.000) 0.000 2.083 ( 0.000 -0.000 -0.000) 0.000 2.411 ( -0.000 0.000 0.000) 0.000 2.411 ( -0.000 0.000 -0.000) 0.000 2.851 ( -0.000 0.000 -0.000) 0.000 2.851 ( -0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 -0.000 -0.000) 0.000 4.513 ( -0.000 0.000 -0.000) 0.000 4.513 ( 0.000 -0.000 -0.000) 0.000 4.835 ( 0.000 -0.000 -0.000) 0.000 5.723 ( -0.000 -0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 -0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 -0.000) 0.000 6.167 ( -0.000 0.000 0.000) 0.000 6.261 ( 0.000 -0.000 0.000) 0.000 6.261 ( -0.000 0.000 0.000) 0.000 6.261 ( 0.000 -0.000 -0.000) 0.000 6.473 ( 0.000 -0.000 -0.000) 0.000 6.473 ( 0.000 0.000 -0.000) 0.000 7.197 ( 0.000 0.000 -0.000) 0.000 7.197 ( 0.000 -0.000 -0.000) 0.000 7.594 ( 0.000 -0.000 0.000) 0.000 7.594 ( 0.000 -0.000 0.000) 0.000 7.594 ( -0.000 -0.000 -0.000) 0.000 8.546 ( 0.000 -0.000 0.000) 0.000 8.546 ( 0.000 0.000 0.000) 0.000 8.546 ( 0.000 -0.000 0.000) 0.000 9.061 ( -0.000 0.000 0.000) 0.000 9.061 ( 0.000 -0.000 0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.922 ( 0.000 -0.000 0.000) 0.000 10.408 ( 0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/29) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( -10.311 10.311 10.311) 17.859 0.371 ( -10.311 10.311 10.311) 17.859 0.863 ( -24.714 24.714 24.714) 42.806 1.372 ( -0.132 0.132 0.132) 0.228 1.411 ( -2.134 2.134 2.134) 3.696 1.411 ( -2.134 2.134 2.134) 3.696 2.099 ( -0.911 0.911 0.911) 1.578 2.099 ( -0.911 0.911 0.911) 1.578 2.116 ( -0.703 0.703 0.703) 1.218 2.326 ( 3.883 -3.883 -3.883) 6.725 2.326 ( 3.883 -3.883 -3.883) 6.725 2.823 ( 1.605 -1.605 -1.605) 2.780 2.958 ( -5.184 5.184 5.184) 8.979 2.958 ( -5.184 5.184 5.184) 8.979 4.467 ( 2.616 -2.616 -2.616) 4.532 4.467 ( 2.616 -2.616 -2.616) 4.532 4.491 ( 4.526 -4.526 -4.526) 7.840 4.786 ( 2.397 -2.397 -2.397) 4.152 5.735 ( -0.827 0.827 0.827) 1.433 5.735 ( -0.827 0.827 0.827) 1.433 6.168 ( -0.159 0.159 0.159) 0.275 6.188 ( -1.056 1.056 1.056) 1.829 6.188 ( -1.056 1.056 1.056) 1.829 6.281 ( -1.035 1.035 1.035) 1.792 6.281 ( -1.035 1.035 1.035) 1.792 6.291 ( -1.585 1.585 1.585) 2.744 6.495 ( -1.333 1.333 1.333) 2.309 6.495 ( -1.333 1.333 1.333) 2.309 7.175 ( 1.241 -1.241 -1.241) 2.149 7.175 ( 1.241 -1.241 -1.241) 2.149 7.194 ( -2.415 2.415 2.415) 4.184 7.620 ( -1.454 1.454 1.454) 2.519 7.622 ( -1.578 1.578 1.578) 2.733 7.622 ( -1.578 1.578 1.578) 2.733 8.565 ( -1.054 1.054 1.054) 1.826 8.565 ( -1.054 1.054 1.054) 1.826 9.043 ( 1.077 -1.077 -1.077) 1.866 9.043 ( 1.077 -1.077 -1.077) 1.866 9.098 ( -2.128 2.128 2.128) 3.686 9.813 ( 0.440 -0.440 -0.440) 0.762 9.918 ( -0.112 0.112 0.112) 0.194 10.395 ( 0.764 -0.764 -0.764) 1.323======================= Grid point 2 (3/29) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.692 ( -8.297 8.297 8.297) 14.370 0.692 ( -8.297 8.297 8.297) 14.370 1.378 ( -0.195 0.195 0.195) 0.338 1.483 ( -1.459 1.459 1.459) 2.526 1.483 ( -1.459 1.459 1.459) 2.526 1.673 ( -22.078 22.078 22.078) 38.240 2.140 ( -1.151 1.151 1.151) 1.993 2.140 ( -1.151 1.151 1.151) 1.993 2.156 ( -1.940 1.940 1.940) 3.361 2.205 ( 2.446 -2.446 -2.446) 4.237 2.205 ( 2.446 -2.446 -2.446) 4.237 2.750 ( 2.443 -2.443 -2.443) 4.231 3.156 ( -6.012 6.012 6.012) 10.413 3.156 ( -6.012 6.012 6.012) 10.413 4.232 ( 10.549 -10.549 -10.549) 18.272 4.341 ( 4.588 -4.588 -4.588) 7.946 4.341 ( 4.588 -4.588 -4.588) 7.946 4.708 ( 1.897 -1.897 -1.897) 3.286 5.788 ( -2.390 2.390 2.390) 4.140 5.788 ( -2.390 2.390 2.390) 4.140 6.180 ( -0.484 0.484 0.484) 0.839 6.215 ( 0.003 -0.003 -0.003) 0.006 6.215 ( 0.003 -0.003 -0.003) 0.006 6.322 ( -1.358 1.358 1.358) 2.352 6.322 ( -1.358 1.358 1.358) 2.352 6.355 ( -1.963 1.963 1.963) 3.399 6.564 ( -2.651 2.651 2.651) 4.593 6.564 ( -2.651 2.651 2.651) 4.593 7.117 ( 2.041 -2.041 -2.041) 3.535 7.117 ( 2.041 -2.041 -2.041) 3.535 7.298 ( -3.305 3.305 3.305) 5.724 7.685 ( -2.205 2.205 2.205) 3.819 7.695 ( -2.528 2.528 2.528) 4.378 7.695 ( -2.528 2.528 2.528) 4.378 8.614 ( -1.753 1.753 1.753) 3.036 8.614 ( -1.753 1.753 1.753) 3.036 8.988 ( 2.038 -2.038 -2.038) 3.530 8.988 ( 2.038 -2.038 -2.038) 3.530 9.200 ( -3.664 3.664 3.664) 6.347 9.761 ( 2.543 -2.543 -2.543) 4.405 9.955 ( -2.037 2.037 2.037) 3.529 10.352 ( 1.767 -1.767 -1.767) 3.061======================= Grid point 3 (4/29) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.930 ( -5.365 5.365 5.365) 9.293 0.930 ( -5.365 5.365 5.365) 9.293 1.384 ( -0.144 0.144 0.144) 0.249 1.490 ( 0.886 -0.886 -0.886) 1.534 1.490 ( 0.886 -0.886 -0.886) 1.534 2.125 ( 0.811 -0.811 -0.811) 1.406 2.125 ( 0.811 -0.811 -0.811) 1.406 2.135 ( -2.721 2.721 2.721) 4.712 2.213 ( -1.408 1.408 1.408) 2.439 2.213 ( -1.408 1.408 1.408) 2.439 2.450 ( -15.118 15.118 15.118) 26.184 2.694 ( -1.402 1.402 1.402) 2.428 3.349 ( -4.912 4.912 4.912) 8.507 3.349 ( -4.912 4.912 4.912) 8.507 3.792 ( 14.686 -14.686 -14.686) 25.437 4.175 ( 4.596 -4.596 -4.596) 7.960 4.175 ( 4.596 -4.596 -4.596) 7.960 4.659 ( 0.961 -0.961 -0.961) 1.665 5.898 ( -3.916 3.916 3.916) 6.783 5.898 ( -3.916 3.916 3.916) 6.783 6.167 ( 2.696 -2.696 -2.696) 4.670 6.167 ( 2.696 -2.696 -2.696) 4.670 6.197 ( -0.420 0.420 0.420) 0.727 6.370 ( -1.231 1.231 1.231) 2.133 6.370 ( -1.231 1.231 1.231) 2.133 6.414 ( -1.298 1.298 1.298) 2.249 6.663 ( -2.777 2.777 2.777) 4.810 6.663 ( -2.777 2.777 2.777) 4.810 7.043 ( 2.115 -2.115 -2.115) 3.663 7.043 ( 2.115 -2.115 -2.115) 3.663 7.396 ( -2.174 2.174 2.174) 3.765 7.757 ( -1.736 1.736 1.736) 3.007 7.779 ( -2.104 2.104 2.104) 3.645 7.779 ( -2.104 2.104 2.104) 3.645 8.678 ( -1.854 1.854 1.854) 3.212 8.678 ( -1.854 1.854 1.854) 3.212 8.910 ( 2.303 -2.303 -2.303) 3.989 8.910 ( 2.303 -2.303 -2.303) 3.989 9.340 ( -4.360 4.360 4.360) 7.552 9.650 ( 3.801 -3.801 -3.801) 6.584 10.047 ( -3.199 3.199 3.199) 5.541 10.273 ( 2.824 -2.824 -2.824) 4.892======================= Grid point 4 (5/29) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( -0.000 0.000 0.000) 0.000 1.031 ( -0.000 0.000 0.000) 0.000 1.387 ( -0.000 0.000 0.000) 0.000 1.462 ( -0.000 0.000 0.000) 0.000 1.462 ( -0.000 0.000 0.000) 0.000 2.113 ( -0.000 0.000 0.000) 0.000 2.113 ( -0.000 0.000 0.000) 0.000 2.169 ( -0.000 0.000 0.000) 0.000 2.241 ( -0.000 0.000 0.000) 0.000 2.241 ( -0.000 0.000 0.000) 0.000 2.589 ( -0.000 0.000 0.000) 0.000 3.027 ( 0.000 -0.000 -0.000) 0.000 3.359 ( -0.000 0.000 0.000) 0.000 3.447 ( -0.000 0.000 0.000) 0.000 3.447 ( -0.000 0.000 0.000) 0.000 4.081 ( -0.000 0.000 0.000) 0.000 4.081 ( -0.000 0.000 0.000) 0.000 4.643 ( -0.000 0.000 0.000) 0.000 6.030 ( 0.000 -0.000 -0.000) 0.000 6.030 ( 0.000 -0.000 -0.000) 0.000 6.057 ( -0.000 0.000 0.000) 0.000 6.057 ( -0.000 0.000 0.000) 0.000 6.204 ( -0.000 0.000 0.000) 0.000 6.393 ( -0.000 0.000 0.000) 0.000 6.393 ( -0.000 0.000 0.000) 0.000 6.437 ( -0.000 0.000 0.000) 0.000 6.720 ( -0.000 0.000 0.000) 0.000 6.720 ( -0.000 0.000 0.000) 0.000 6.998 ( -0.000 0.000 0.000) 0.000 6.998 ( -0.000 0.000 0.000) 0.000 7.435 ( -0.000 0.000 0.000) 0.000 7.789 ( -0.000 0.000 0.000) 0.000 7.819 ( -0.000 0.000 0.000) 0.000 7.819 ( -0.000 0.000 0.000) 0.000 8.720 ( 0.000 -0.000 -0.000) 0.000 8.720 ( 0.000 -0.000 -0.000) 0.000 8.860 ( -0.000 0.000 0.000) 0.000 8.860 ( -0.000 0.000 0.000) 0.000 9.465 ( -0.000 0.000 0.000) 0.000 9.534 ( 0.000 -0.000 -0.000) 0.000 10.159 ( 0.000 -0.000 -0.000) 0.000 10.169 ( -0.000 0.000 0.000) 0.000======================= Grid point 10 (6/29) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 0.000 -0.000 19.872) 19.872 0.480 ( 0.000 -0.000 19.872) 19.872 0.940 ( 0.000 -0.000 40.017) 40.017 1.396 ( 0.000 -0.000 2.234) 2.234 1.396 ( 0.000 -0.000 2.234) 2.234 1.440 ( 0.000 -0.000 5.850) 5.850 2.100 ( 0.000 -0.000 1.655) 1.655 2.100 ( 0.000 -0.000 1.655) 1.655 2.134 ( 0.000 -0.000 2.586) 2.586 2.237 ( -0.000 0.000 -10.332) 10.332 2.387 ( -0.000 0.000 -2.112) 2.112 2.870 ( 0.000 -0.000 1.713) 1.713 2.870 ( 0.000 -0.000 1.713) 1.713 3.007 ( 0.000 -0.000 9.094) 9.094 4.445 ( -0.000 0.000 -5.889) 5.889 4.445 ( -0.000 0.000 -5.889) 5.889 4.480 ( -0.000 0.000 -7.035) 7.035 4.760 ( -0.000 0.000 -6.488) 6.488 5.767 ( 0.000 -0.000 3.536) 3.536 5.767 ( 0.000 -0.000 3.536) 3.536 6.185 ( 0.000 -0.000 1.833) 1.833 6.185 ( 0.000 -0.000 1.833) 1.833 6.196 ( 0.000 -0.000 2.362) 2.362 6.264 ( 0.000 -0.000 0.277) 0.277 6.307 ( 0.000 -0.000 3.683) 3.683 6.307 ( 0.000 -0.000 3.683) 3.683 6.491 ( 0.000 -0.000 1.719) 1.719 6.496 ( 0.000 -0.000 2.024) 2.024 7.158 ( -0.000 0.000 -3.193) 3.193 7.177 ( -0.000 0.000 -1.747) 1.747 7.214 ( 0.000 -0.000 5.401) 5.401 7.626 ( 0.000 -0.000 2.826) 2.826 7.626 ( 0.000 -0.000 2.826) 2.826 7.635 ( 0.000 -0.000 3.220) 3.220 8.572 ( 0.000 -0.000 2.133) 2.133 8.572 ( 0.000 -0.000 2.133) 2.133 9.027 ( -0.000 0.000 -2.953) 2.953 9.027 ( -0.000 0.000 -2.953) 2.953 9.129 ( 0.000 -0.000 5.870) 5.870 9.801 ( -0.000 0.000 -1.090) 1.090 9.909 ( -0.000 0.000 -1.117) 1.117 10.390 ( -0.000 0.000 -1.701) 1.701======================= Grid point 11 (7/29) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.729 ( -2.429 2.429 18.428) 18.745 0.732 ( -2.983 2.983 15.978) 16.526 1.408 ( -2.943 2.943 5.743) 7.093 1.411 ( 1.043 -1.043 2.827) 3.188 1.528 ( -0.422 0.422 6.424) 6.452 1.589 ( -12.204 12.204 28.160) 33.028 2.121 ( -0.209 0.209 -5.489) 5.497 2.136 ( -0.841 0.841 2.521) 2.787 2.149 ( -0.886 0.886 1.233) 1.758 2.162 ( 0.232 -0.232 2.693) 2.713 2.293 ( 4.415 -4.415 -2.271) 6.644 2.831 ( 4.204 -4.204 1.811) 6.216 2.989 ( -7.036 7.036 2.428) 10.243 3.175 ( -4.652 4.652 7.827) 10.225 4.296 ( 5.899 -5.899 -10.738) 13.597 4.340 ( 1.947 -1.947 -8.249) 8.696 4.351 ( 2.642 -2.642 -8.653) 9.425 4.673 ( -0.203 0.203 -7.505) 7.510 5.797 ( 0.566 -0.566 4.896) 4.961 5.819 ( -0.657 0.657 4.499) 4.594 6.197 ( 0.728 -0.728 2.360) 2.575 6.218 ( -0.333 0.333 2.534) 2.577 6.238 ( -0.038 0.038 2.432) 2.432 6.283 ( -1.432 1.432 0.281) 2.045 6.349 ( 0.335 -0.335 3.577) 3.608 6.363 ( -0.709 0.709 4.127) 4.247 6.537 ( -1.682 1.682 2.956) 3.794 6.549 ( -1.900 1.900 2.973) 4.007 7.107 ( 0.753 -0.753 -4.088) 4.225 7.137 ( 1.306 -1.306 -2.586) 3.177 7.305 ( -1.389 1.389 6.866) 7.142 7.680 ( -1.079 1.079 3.608) 3.918 7.684 ( -1.507 1.507 3.939) 4.479 7.689 ( -1.287 1.287 3.849) 4.258 8.608 ( -0.728 0.728 2.626) 2.821 8.611 ( -0.922 0.922 2.794) 3.083 8.976 ( 0.795 -0.795 -4.245) 4.391 8.984 ( 0.275 -0.275 -4.189) 4.207 9.219 ( -0.822 0.822 8.003) 8.087 9.790 ( 0.879 -0.879 -1.359) 1.842 9.903 ( -1.676 1.676 -1.274) 2.691 10.354 ( 0.823 -0.823 -3.064) 3.277======================= Grid point 12 (8/29) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( -2.393 2.393 11.154) 11.656 0.982 ( -1.532 1.532 16.800) 16.939 1.416 ( 1.196 -1.196 2.529) 3.043 1.471 ( -1.019 1.019 0.618) 1.567 1.568 ( 2.622 -2.622 4.158) 5.571 2.067 ( -1.509 1.509 -4.007) 4.539 2.101 ( -4.121 4.121 6.226) 8.527 2.154 ( 1.803 -1.803 -0.765) 2.662 2.191 ( -0.575 0.575 2.233) 2.377 2.217 ( -0.134 0.134 1.335) 1.348 2.345 ( -11.831 11.831 20.140) 26.184 2.752 ( 3.903 -3.903 2.348) 5.998 3.206 ( -8.235 8.235 3.983) 12.308 3.356 ( -3.790 3.790 5.493) 7.675 3.939 ( 12.191 -12.191 -13.984) 22.199 4.182 ( 2.740 -2.740 -9.137) 9.924 4.183 ( 2.978 -2.978 -8.433) 9.426 4.608 ( -1.358 1.358 -7.086) 7.342 5.874 ( -1.779 1.779 6.127) 6.623 5.905 ( -2.139 2.139 4.942) 5.794 6.184 ( 2.173 -2.173 -0.953) 3.217 6.230 ( 2.241 -2.241 2.046) 3.772 6.242 ( 1.393 -1.393 3.065) 3.643 6.333 ( -1.969 1.969 0.594) 2.847 6.374 ( -0.046 0.046 1.969) 1.970 6.426 ( -0.642 0.642 3.758) 3.866 6.628 ( -2.677 2.677 3.544) 5.185 6.638 ( -2.519 2.519 2.977) 4.643 7.036 ( 1.050 -1.050 -4.353) 4.599 7.065 ( 1.912 -1.912 -3.144) 4.147 7.410 ( -0.901 0.901 6.141) 6.272 7.740 ( -1.164 1.164 2.084) 2.656 7.770 ( -1.712 1.712 3.845) 4.543 7.778 ( -1.783 1.783 4.728) 5.358 8.660 ( -1.259 1.259 2.259) 2.876 8.671 ( -1.372 1.372 2.804) 3.410 8.901 ( 1.122 -1.122 -4.613) 4.878 8.919 ( 0.961 -0.961 -4.587) 4.784 9.344 ( -1.670 1.670 8.646) 8.963 9.713 ( 3.896 -3.896 -1.757) 5.783 9.971 ( -4.566 4.566 -0.257) 6.463 10.281 ( 1.695 -1.695 -4.746) 5.317======================= Grid point 13 (9/29) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( 0.755 -0.755 5.414) 5.518 1.152 ( 2.755 -2.755 13.615) 14.162 1.413 ( 1.082 -1.082 1.635) 2.239 1.488 ( 0.348 -0.348 2.627) 2.673 1.521 ( 3.833 -3.833 2.669) 6.043 2.065 ( -2.130 2.130 -3.866) 4.901 2.110 ( 0.443 -0.443 -1.375) 1.511 2.155 ( -0.716 0.716 -0.219) 1.035 2.221 ( -0.632 0.632 0.042) 0.895 2.242 ( -0.079 0.079 0.403) 0.418 2.665 ( 2.651 -2.651 6.169) 7.219 2.945 ( -12.053 12.053 14.046) 22.087 3.421 ( -4.776 4.776 5.193) 8.519 3.424 ( 2.898 -2.898 -3.634) 5.478 3.482 ( 9.805 -9.805 -8.684) 16.361 4.039 ( 0.252 -0.252 -7.489) 7.498 4.065 ( 0.349 -0.349 -3.442) 3.477 4.576 ( -2.614 2.614 -6.195) 7.214 6.008 ( -3.146 3.146 6.700) 8.042 6.016 ( -2.557 2.557 3.008) 4.704 6.082 ( 3.553 -3.553 -2.706) 5.707 6.158 ( 5.374 -5.374 1.345) 7.717 6.251 ( 1.624 -1.624 4.068) 4.671 6.372 ( -1.106 1.106 -0.262) 1.586 6.392 ( -0.098 0.098 0.162) 0.213 6.465 ( 0.518 -0.518 2.465) 2.572 6.706 ( -1.012 1.012 0.160) 1.441 6.716 ( -1.361 1.361 2.244) 2.956 6.979 ( -0.306 0.306 -2.592) 2.628 6.994 ( 0.830 -0.830 -2.526) 2.785 7.470 ( 0.929 -0.929 3.994) 4.205 7.773 ( -0.627 0.627 -0.076) 0.890 7.828 ( -0.092 0.092 1.786) 1.790 7.852 ( 0.153 -0.153 3.793) 3.799 8.710 ( -1.137 1.137 1.186) 1.998 8.721 ( -0.335 0.335 0.797) 0.927 8.844 ( -0.372 0.372 -1.894) 1.966 8.848 ( 0.600 -0.600 -3.673) 3.770 9.478 ( -1.349 1.349 6.762) 7.026 9.594 ( 4.320 -4.320 -0.312) 6.118 10.087 ( -5.045 5.045 0.378) 7.144 10.173 ( 2.108 -2.108 -5.926) 6.633======================= Grid point 14 (10/29) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 6.160 -6.160 -0.920) 8.759 1.140 ( 8.873 -8.873 8.303) 15.046 1.411 ( 0.719 -0.719 1.612) 1.906 1.488 ( 1.470 -1.470 1.869) 2.796 1.536 ( 0.194 -0.194 5.038) 5.045 2.073 ( -3.040 3.040 -4.269) 6.058 2.097 ( -0.611 0.611 -1.239) 1.511 2.143 ( 0.761 -0.761 -1.722) 2.031 2.222 ( 1.200 -1.200 -1.210) 2.084 2.223 ( 0.416 -0.416 -0.602) 0.841 2.655 ( 7.423 -7.423 2.653) 10.828 2.802 ( 12.842 -12.842 -8.170) 19.915 3.313 ( 2.242 -2.242 -9.243) 9.772 3.475 ( 3.954 -3.954 1.972) 5.929 3.633 ( -12.958 12.958 14.521) 23.381 4.060 ( -6.585 6.585 -1.497) 9.432 4.100 ( -4.345 4.345 0.274) 6.152 4.589 ( -3.534 3.534 -3.917) 6.350 5.923 ( 4.343 -4.343 -4.109) 7.389 6.033 ( 6.409 -6.409 1.688) 9.219 6.131 ( -2.624 2.624 1.574) 4.030 6.153 ( -2.537 2.537 5.907) 6.911 6.255 ( 2.025 -2.025 3.824) 4.777 6.374 ( 0.909 -0.909 -1.719) 2.146 6.376 ( 0.232 -0.232 -0.640) 0.719 6.454 ( 1.920 -1.920 0.580) 2.776 6.669 ( 1.816 -1.816 -3.790) 4.578 6.710 ( 2.423 -2.423 -0.701) 3.498 6.998 ( -2.311 2.311 0.013) 3.268 7.008 ( -2.693 2.693 0.613) 3.858 7.456 ( 3.060 -3.060 1.584) 4.608 7.764 ( 0.700 -0.700 -1.362) 1.683 7.810 ( 2.044 -2.044 -0.607) 2.954 7.843 ( 3.144 -3.144 1.214) 4.609 8.694 ( 1.481 -1.481 -1.542) 2.601 8.708 ( 1.592 -1.592 -0.844) 2.405 8.846 ( -2.858 2.858 -0.929) 4.147 8.886 ( -2.510 2.510 1.598) 3.893 9.422 ( 5.333 -5.333 -1.597) 7.709 9.647 ( -1.832 1.832 7.543) 7.975 10.043 ( 1.785 -1.785 -7.152) 7.584 10.213 ( -4.379 4.379 1.136) 6.296======================= Grid point 15 (11/29) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.810 ( 9.230 -9.230 -3.108) 13.418 0.965 ( 12.516 -12.516 4.624) 18.294 1.411 ( 1.077 -1.077 1.937) 2.465 1.467 ( 1.093 -1.093 -1.419) 2.099 1.537 ( 2.828 -2.828 -0.173) 4.003 2.003 ( 15.389 -15.389 -5.318) 22.403 2.119 ( -2.333 2.333 -0.347) 3.318 2.138 ( -4.441 4.441 -0.587) 6.308 2.173 ( 1.694 -1.694 -1.101) 2.636 2.181 ( 2.345 -2.345 -0.675) 3.384 2.220 ( 8.858 -8.858 -4.323) 13.252 2.783 ( -0.335 0.335 6.535) 6.552 3.118 ( 4.424 -4.424 -9.542) 11.410 3.340 ( 7.769 -7.769 0.054) 10.987 4.072 ( -12.402 12.402 8.395) 19.445 4.236 ( -7.506 7.506 1.253) 10.689 4.237 ( -6.868 6.868 0.163) 9.715 4.642 ( -3.654 3.654 -1.400) 5.354 5.797 ( 3.046 -3.046 -2.517) 4.989 5.914 ( 5.685 -5.685 2.001) 8.284 6.176 ( -0.763 0.763 -0.146) 1.089 6.241 ( 1.993 -1.993 1.412) 3.152 6.244 ( -0.036 0.036 3.907) 3.907 6.320 ( 1.168 -1.168 -2.632) 3.107 6.352 ( 1.307 -1.307 -0.140) 1.854 6.401 ( 2.560 -2.560 -0.351) 3.637 6.574 ( 2.239 -2.239 -3.369) 4.623 6.625 ( 3.577 -3.577 -0.956) 5.149 7.067 ( -2.951 2.951 0.527) 4.207 7.085 ( -2.828 2.828 0.978) 4.117 7.374 ( 4.595 -4.595 -0.092) 6.498 7.716 ( 2.009 -2.009 -1.139) 3.060 7.738 ( 2.975 -2.975 -1.062) 4.339 7.756 ( 4.222 -4.222 -0.475) 5.989 8.639 ( 1.883 -1.883 -0.960) 2.831 8.650 ( 2.303 -2.303 -0.803) 3.355 8.921 ( -3.644 3.644 -0.136) 5.155 8.964 ( -2.487 2.487 1.290) 3.747 9.283 ( 5.344 -5.344 -0.984) 7.621 9.765 ( -1.239 1.239 6.087) 6.334 9.935 ( 0.618 -0.618 -6.314) 6.375 10.311 ( -3.140 3.140 0.710) 4.496======================= Grid point 16 (12/29) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 11.105 -11.105 0.000) 15.705 0.683 ( 14.304 -14.304 0.000) 20.228 1.318 ( 21.298 -21.298 0.000) 30.120 1.408 ( 1.088 -1.088 0.000) 1.539 1.410 ( 1.653 -1.653 0.000) 2.338 1.530 ( 10.474 -10.474 0.000) 14.813 2.125 ( 2.085 -2.085 0.000) 2.949 2.126 ( 1.672 -1.672 0.000) 2.364 2.134 ( 1.111 -1.111 0.000) 1.571 2.203 ( -4.900 4.900 0.000) 6.930 2.268 ( -5.382 5.382 0.000) 7.612 2.853 ( -0.642 0.642 0.000) 0.908 2.939 ( 4.147 -4.147 0.000) 5.864 3.148 ( 8.769 -8.769 0.000) 12.401 4.351 ( -7.864 7.864 0.000) 11.122 4.394 ( -5.264 5.264 0.000) 7.445 4.401 ( -6.580 6.580 0.000) 9.305 4.720 ( -3.732 3.732 0.000) 5.277 5.734 ( 1.168 -1.168 0.000) 1.652 5.817 ( 4.021 -4.021 0.000) 5.687 6.178 ( 0.252 -0.252 0.000) 0.357 6.202 ( 1.656 -1.656 0.000) 2.342 6.230 ( 2.220 -2.220 0.000) 3.140 6.288 ( 0.643 -0.643 0.000) 0.909 6.314 ( 1.791 -1.791 0.000) 2.533 6.339 ( 2.604 -2.604 0.000) 3.683 6.510 ( 1.583 -1.583 0.000) 2.238 6.543 ( 2.934 -2.934 0.000) 4.150 7.134 ( -2.455 2.455 0.000) 3.472 7.148 ( -2.081 2.081 0.000) 2.943 7.264 ( 4.466 -4.466 0.000) 6.315 7.657 ( 2.336 -2.336 0.000) 3.304 7.664 ( 3.149 -3.149 0.000) 4.454 7.665 ( 2.702 -2.702 0.000) 3.821 8.591 ( 1.744 -1.744 0.000) 2.466 8.595 ( 1.959 -1.959 0.000) 2.771 8.995 ( -2.796 2.796 0.000) 3.955 9.021 ( -1.761 1.761 0.000) 2.491 9.165 ( 4.261 -4.261 0.000) 6.026 9.816 ( 0.098 -0.098 0.000) 0.138 9.899 ( -0.908 0.908 0.000) 1.284 10.371 ( -1.783 1.783 0.000) 2.522======================= Grid point 19 (13/29) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( 0.000 -0.000 15.311) 15.311 0.886 ( 0.000 -0.000 15.311) 15.311 1.458 ( 0.000 -0.000 2.624) 2.624 1.458 ( 0.000 -0.000 2.624) 2.624 1.615 ( 0.000 -0.000 8.962) 8.962 1.798 ( 0.000 -0.000 34.243) 34.243 2.067 ( -0.000 0.000 -3.270) 3.270 2.161 ( 0.000 -0.000 3.545) 3.545 2.161 ( 0.000 -0.000 3.545) 3.545 2.217 ( 0.000 -0.000 4.720) 4.720 2.315 ( -0.000 0.000 -4.211) 4.211 2.937 ( 0.000 -0.000 4.508) 4.508 2.937 ( 0.000 -0.000 4.508) 4.508 3.163 ( 0.000 -0.000 3.761) 3.761 4.250 ( -0.000 0.000 -10.952) 10.952 4.250 ( -0.000 0.000 -10.952) 10.952 4.265 ( -0.000 0.000 -10.974) 10.974 4.551 ( -0.000 0.000 -11.447) 11.447 5.857 ( 0.000 -0.000 3.718) 3.718 5.857 ( 0.000 -0.000 3.718) 3.718 6.256 ( 0.000 -0.000 2.367) 2.367 6.259 ( 0.000 -0.000 4.637) 4.637 6.259 ( 0.000 -0.000 4.637) 4.637 6.273 ( 0.000 -0.000 0.533) 0.533 6.406 ( 0.000 -0.000 4.355) 4.355 6.406 ( 0.000 -0.000 4.355) 4.355 6.560 ( 0.000 -0.000 4.508) 4.508 6.564 ( 0.000 -0.000 3.850) 3.850 7.063 ( -0.000 0.000 -4.981) 4.981 7.116 ( -0.000 0.000 -3.709) 3.709 7.380 ( 0.000 -0.000 8.602) 8.602 7.717 ( 0.000 -0.000 3.451) 3.451 7.719 ( 0.000 -0.000 5.095) 5.095 7.719 ( 0.000 -0.000 5.095) 5.095 8.636 ( 0.000 -0.000 3.236) 3.236 8.636 ( 0.000 -0.000 3.236) 3.236 8.929 ( -0.000 0.000 -5.457) 5.457 8.929 ( -0.000 0.000 -5.457) 5.457 9.318 ( 0.000 -0.000 10.353) 10.353 9.771 ( -0.000 0.000 -1.374) 1.374 9.874 ( -0.000 0.000 -1.810) 1.810 10.320 ( -0.000 0.000 -4.705) 4.705======================= Grid point 20 (14/29) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( -0.715 0.715 11.742) 11.786 1.108 ( -4.400 4.400 13.924) 15.252 1.471 ( 0.999 -0.999 1.767) 2.263 1.481 ( 0.075 -0.075 2.746) 2.748 1.698 ( 2.142 -2.142 8.280) 8.816 2.032 ( 1.513 -1.513 -0.187) 2.148 2.131 ( -0.294 0.294 8.885) 8.895 2.191 ( 1.941 -1.941 -0.426) 2.778 2.230 ( 0.427 -0.427 3.106) 3.165 2.232 ( 0.858 -0.858 -0.927) 1.527 2.365 ( -7.419 7.419 22.120) 24.482 2.904 ( 5.682 -5.682 4.657) 9.287 3.087 ( -6.716 6.716 6.547) 11.536 3.288 ( -5.861 5.861 1.983) 8.523 4.017 ( 7.853 -7.853 -13.031) 17.121 4.102 ( 1.139 -1.139 -12.175) 12.281 4.125 ( 1.250 -1.250 -9.646) 9.806 4.448 ( -2.621 2.621 -11.905) 12.469 5.909 ( -1.194 1.194 4.109) 4.442 5.910 ( -1.332 1.332 3.039) 3.575 6.243 ( 2.633 -2.633 0.775) 3.803 6.291 ( -0.693 0.693 1.360) 1.676 6.305 ( 1.025 -1.025 4.857) 5.068 6.323 ( -0.199 0.199 4.456) 4.465 6.426 ( 1.782 -1.782 2.874) 3.822 6.457 ( -0.484 0.484 3.600) 3.665 6.631 ( -1.463 1.463 4.128) 4.618 6.633 ( -1.169 1.169 5.439) 5.685 6.996 ( 0.488 -0.488 -5.427) 5.471 7.055 ( 1.028 -1.028 -4.568) 4.794 7.483 ( -0.167 0.167 8.214) 8.217 7.751 ( -0.102 0.102 1.996) 2.001 7.791 ( -0.895 0.895 5.105) 5.259 7.800 ( -1.482 1.482 5.561) 5.943 8.674 ( -0.206 0.206 2.856) 2.871 8.681 ( -0.707 0.707 2.963) 3.127 8.858 ( 0.392 -0.392 -5.673) 5.700 8.864 ( -0.044 0.044 -5.927) 5.927 9.444 ( -0.043 0.043 11.240) 11.240 9.758 ( 1.013 -1.013 -1.229) 1.888 9.870 ( -2.395 2.395 -1.363) 3.651 10.245 ( 0.875 -0.875 -6.655) 6.769======================= Grid point 21 (15/29) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( 0.683 -0.683 7.084) 7.150 1.364 ( -2.509 2.509 14.940) 15.356 1.457 ( 1.317 -1.317 0.708) 1.992 1.515 ( 0.022 -0.022 2.918) 2.918 1.687 ( 5.816 -5.816 5.947) 10.150 1.986 ( 0.921 -0.921 -3.304) 3.552 2.102 ( 1.194 -1.194 -3.289) 3.697 2.158 ( 0.810 -0.810 1.198) 1.657 2.231 ( 0.987 -0.987 0.665) 1.546 2.249 ( 0.038 -0.038 0.968) 0.969 2.806 ( -2.119 2.119 13.122) 13.460 2.877 ( -3.849 3.849 10.715) 12.018 3.353 ( -8.007 8.007 8.836) 14.364 3.395 ( -2.696 2.696 -0.957) 3.931 3.635 ( 12.328 -12.328 -11.818) 21.063 3.936 ( 0.835 -0.835 -11.948) 12.006 4.025 ( 0.147 -0.147 -4.009) 4.015 4.395 ( -4.354 4.354 -10.724) 12.366 5.986 ( -2.554 2.554 2.064) 4.160 6.013 ( -3.212 3.212 5.083) 6.816 6.155 ( 4.561 -4.561 -1.102) 6.544 6.300 ( 4.161 -4.161 3.537) 6.865 6.323 ( -0.408 0.408 1.592) 1.694 6.367 ( 0.554 -0.554 3.934) 4.011 6.407 ( 1.342 -1.342 0.808) 2.062 6.499 ( -0.042 0.042 2.043) 2.043 6.699 ( -0.525 0.525 2.333) 2.448 6.723 ( -1.167 1.167 4.745) 5.024 6.930 ( -0.315 0.315 -4.479) 4.501 6.975 ( 0.991 -0.991 -4.668) 4.874 7.556 ( 1.243 -1.243 6.095) 6.344 7.763 ( -0.172 0.172 -0.262) 0.358 7.855 ( -0.057 0.057 3.128) 3.129 7.894 ( -0.986 0.986 4.745) 4.946 8.707 ( -0.441 0.441 1.672) 1.785 8.723 ( -0.356 0.356 0.960) 1.085 8.802 ( -0.115 0.115 -4.942) 4.944 8.803 ( -0.696 0.696 -2.951) 3.111 9.564 ( 0.564 -0.564 8.935) 8.970 9.692 ( 3.394 -3.394 1.212) 4.951 9.957 ( -5.457 5.457 -0.868) 7.766 10.132 ( 1.378 -1.378 -8.103) 8.334======================= Grid point 22 (16/29) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( 4.913 -4.913 1.743) 7.164 1.439 ( 0.724 -0.724 0.616) 1.195 1.454 ( 7.897 -7.897 9.542) 14.689 1.589 ( -1.510 1.510 5.626) 6.018 1.600 ( 5.419 -5.419 2.922) 8.201 1.928 ( -2.550 2.550 -7.473) 8.298 2.070 ( -0.387 0.387 -1.579) 1.671 2.149 ( 0.874 -0.874 0.003) 1.236 2.217 ( -0.226 0.226 -0.319) 0.452 2.239 ( 1.008 -1.008 -0.290) 1.455 2.833 ( 3.487 -3.487 7.543) 9.012 3.017 ( 8.235 -8.235 -4.386) 12.444 3.270 ( 5.600 -5.600 -7.025) 10.586 3.533 ( -8.591 8.591 8.397) 14.769 3.576 ( 0.170 -0.170 7.262) 7.266 3.851 ( -6.517 6.517 -7.974) 12.188 4.012 ( -1.595 1.595 -1.960) 2.988 4.422 ( -6.067 6.067 -5.253) 10.061 6.000 ( 4.545 -4.545 -1.384) 6.575 6.088 ( -1.907 1.907 0.802) 2.813 6.153 ( -3.579 3.579 4.615) 6.850 6.204 ( 6.283 -6.283 1.794) 9.065 6.336 ( 0.938 -0.938 1.366) 1.904 6.379 ( 1.304 -1.304 -1.022) 2.108 6.387 ( 0.857 -0.857 2.294) 2.594 6.497 ( 1.305 -1.305 0.092) 1.849 6.680 ( 2.212 -2.212 -1.492) 3.465 6.760 ( 1.718 -1.718 1.358) 2.784 6.940 ( -1.914 1.914 -1.711) 3.203 6.940 ( -2.989 2.989 -0.746) 4.293 7.556 ( 3.201 -3.201 2.756) 5.300 7.758 ( -0.082 0.082 -0.895) 0.902 7.855 ( 1.784 -1.784 0.589) 2.590 7.926 ( 1.948 -1.948 2.022) 3.418 8.707 ( 0.910 -0.910 -0.984) 1.620 8.727 ( 0.361 -0.361 0.252) 0.569 8.773 ( -1.747 1.747 -2.095) 3.239 8.837 ( -2.649 2.649 0.458) 3.774 9.531 ( 4.912 -4.912 -0.223) 6.951 9.735 ( 0.226 -0.226 10.157) 10.162 9.974 ( 0.697 -0.697 -9.489) 9.540 10.107 ( -5.154 5.154 -0.105) 7.290======================= Grid point 23 (17/29) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 8.460 -8.460 0.000) 11.964 1.281 ( 11.561 -11.561 0.000) 16.350 1.433 ( 0.238 -0.238 0.000) 0.337 1.517 ( 3.345 -3.345 0.000) 4.730 1.603 ( 2.374 -2.374 0.000) 3.357 1.990 ( -5.984 5.984 0.000) 8.462 2.077 ( -1.054 1.054 0.000) 1.490 2.119 ( 1.544 -1.544 0.000) 2.183 2.206 ( 1.578 -1.578 0.000) 2.231 2.220 ( 0.585 -0.585 0.000) 0.827 2.593 ( 20.624 -20.624 0.000) 29.167 2.832 ( 1.233 -1.233 0.000) 1.744 3.155 ( 3.257 -3.257 0.000) 4.606 3.504 ( 6.370 -6.370 0.000) 9.008 3.849 ( -12.193 12.193 0.000) 17.243 4.037 ( -10.036 10.036 0.000) 14.193 4.074 ( -5.574 5.574 0.000) 7.882 4.529 ( -5.255 5.255 0.000) 7.431 5.874 ( 4.830 -4.830 0.000) 6.831 6.066 ( 6.443 -6.443 0.000) 9.111 6.145 ( -1.976 1.976 0.000) 2.794 6.259 ( -2.395 2.395 0.000) 3.388 6.306 ( 2.384 -2.384 0.000) 3.371 6.328 ( 1.958 -1.958 0.000) 2.769 6.379 ( 0.914 -0.914 0.000) 1.292 6.453 ( 2.224 -2.224 0.000) 3.145 6.608 ( 2.615 -2.615 0.000) 3.698 6.700 ( 3.339 -3.339 0.000) 4.722 6.999 ( -3.201 3.201 0.000) 4.527 7.016 ( -3.486 3.486 0.000) 4.930 7.481 ( 4.401 -4.401 0.000) 6.225 7.745 ( 0.930 -0.930 0.000) 1.316 7.801 ( 2.864 -2.864 0.000) 4.051 7.858 ( 4.393 -4.393 0.000) 6.212 8.674 ( 1.522 -1.522 0.000) 2.152 8.695 ( 1.959 -1.959 0.000) 2.771 8.833 ( -3.712 3.712 0.000) 5.249 8.907 ( -2.971 2.971 0.000) 4.201 9.405 ( 5.658 -5.658 0.000) 8.001 9.829 ( 0.466 -0.466 0.000) 0.659 9.866 ( -0.125 0.125 0.000) 0.177 10.225 ( -4.672 4.672 0.000) 6.608======================= Grid point 28 (18/29) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( 0.000 -0.000 9.312) 9.312 1.170 ( 0.000 -0.000 9.312) 9.312 1.494 ( 0.000 -0.000 0.330) 0.330 1.494 ( 0.000 -0.000 0.330) 0.330 1.828 ( 0.000 -0.000 9.334) 9.334 2.097 ( 0.000 -0.000 5.119) 5.119 2.195 ( -0.000 0.000 -6.270) 6.270 2.240 ( 0.000 -0.000 2.669) 2.669 2.240 ( 0.000 -0.000 2.669) 2.669 2.255 ( 0.000 -0.000 3.127) 3.127 2.541 ( 0.000 -0.000 24.663) 24.663 3.089 ( 0.000 -0.000 8.502) 8.502 3.089 ( 0.000 -0.000 8.502) 8.502 3.167 ( -0.000 0.000 -3.519) 3.519 3.970 ( -0.000 0.000 -12.587) 12.587 3.970 ( -0.000 0.000 -12.587) 12.587 4.037 ( -0.000 0.000 -7.159) 7.159 4.261 ( -0.000 0.000 -13.169) 13.169 5.920 ( 0.000 -0.000 1.723) 1.723 5.920 ( 0.000 -0.000 1.723) 1.723 6.287 ( 0.000 -0.000 0.598) 0.598 6.292 ( 0.000 -0.000 0.811) 0.811 6.380 ( 0.000 -0.000 5.282) 5.282 6.380 ( 0.000 -0.000 5.282) 5.282 6.482 ( 0.000 -0.000 1.921) 1.921 6.482 ( 0.000 -0.000 1.921) 1.921 6.669 ( 0.000 -0.000 5.253) 5.253 6.694 ( 0.000 -0.000 6.931) 6.931 6.937 ( -0.000 0.000 -5.920) 5.920 7.007 ( -0.000 0.000 -5.721) 5.721 7.578 ( 0.000 -0.000 8.139) 8.139 7.768 ( 0.000 -0.000 0.495) 0.495 7.842 ( 0.000 -0.000 5.070) 5.070 7.842 ( 0.000 -0.000 5.070) 5.070 8.704 ( 0.000 -0.000 2.370) 2.370 8.704 ( 0.000 -0.000 2.370) 2.370 8.797 ( -0.000 0.000 -5.406) 5.406 8.797 ( -0.000 0.000 -5.406) 5.406 9.577 ( 0.000 -0.000 11.273) 11.273 9.745 ( -0.000 0.000 -0.770) 0.770 9.841 ( -0.000 0.000 -0.391) 0.391 10.168 ( -0.000 0.000 -8.575) 8.575======================= Grid point 29 (19/29) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( 0.345 -0.345 5.029) 5.053 1.335 ( -6.408 6.408 5.420) 10.559 1.483 ( 0.780 -0.780 -0.347) 1.156 1.527 ( -2.475 2.475 0.971) 3.632 1.888 ( 4.234 -4.234 7.721) 9.771 2.085 ( 1.748 -1.748 -6.005) 6.494 2.090 ( 6.303 -6.303 3.586) 9.608 2.210 ( 1.931 -1.931 1.071) 2.933 2.263 ( 0.063 -0.063 1.011) 1.015 2.267 ( 1.312 -1.312 -0.059) 1.857 2.857 ( -4.623 4.623 16.129) 17.404 3.012 ( 4.425 -4.425 2.271) 6.657 3.272 ( -7.002 7.002 7.748) 12.574 3.284 ( -5.020 5.020 -1.211) 7.202 3.749 ( 7.487 -7.487 -8.477) 13.563 3.828 ( 1.036 -1.036 -9.715) 9.825 3.996 ( -0.439 0.439 -0.062) 0.624 4.164 ( -3.753 3.753 -11.346) 12.526 5.953 ( -1.613 1.613 0.879) 2.444 5.971 ( -3.034 3.034 1.326) 4.492 6.249 ( 3.685 -3.685 0.048) 5.212 6.307 ( -0.946 0.946 0.299) 1.371 6.414 ( 1.850 -1.850 3.925) 4.717 6.432 ( 0.310 -0.310 3.763) 3.789 6.463 ( 2.379 -2.379 -0.100) 3.366 6.504 ( -0.680 0.680 0.337) 1.019 6.735 ( -0.085 0.085 4.910) 4.912 6.777 ( -0.086 0.086 6.796) 6.797 6.867 ( -0.107 0.107 -5.627) 5.629 6.930 ( 0.557 -0.557 -6.261) 6.311 7.653 ( 0.912 -0.912 6.107) 6.242 7.754 ( 0.313 -0.313 -1.869) 1.921 7.891 ( 0.051 -0.051 2.806) 2.806 7.911 ( -1.467 1.467 3.207) 3.820 8.723 ( 0.040 -0.040 1.088) 1.090 8.724 ( -0.050 0.050 -0.290) 0.298 8.747 ( -0.080 0.080 -3.244) 3.246 8.756 ( -0.759 0.759 -1.568) 1.900 9.678 ( 1.179 -1.179 5.918) 6.149 9.751 ( -0.728 0.728 1.609) 1.910 9.869 ( -1.505 1.505 3.014) 3.690 10.052 ( 0.680 -0.680 -9.789) 9.836======================= Grid point 30 (20/29) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.253 ( 2.204 -2.204 0.000) 3.116 1.460 ( 0.917 -0.917 0.000) 1.297 1.526 ( -5.650 5.650 0.000) 7.991 1.608 ( -2.622 2.622 0.000) 3.709 1.777 ( 7.844 -7.844 0.000) 11.093 1.920 ( 7.481 -7.481 0.000) 10.579 2.047 ( -0.570 0.570 0.000) 0.806 2.183 ( 1.538 -1.538 0.000) 2.175 2.224 ( 1.440 -1.440 0.000) 2.037 2.259 ( 0.697 -0.697 0.000) 0.986 2.958 ( 2.297 -2.297 0.000) 3.248 3.028 ( -1.648 1.648 0.000) 2.331 3.393 ( -6.807 6.807 0.000) 9.627 3.472 ( 12.047 -12.047 0.000) 17.036 3.538 ( -10.761 10.761 0.000) 15.218 3.716 ( 2.935 -2.935 0.000) 4.150 4.001 ( 0.796 -0.796 0.000) 1.126 4.225 ( -7.344 7.344 0.000) 10.387 6.007 ( -2.358 2.358 0.000) 3.334 6.075 ( -4.820 4.820 0.000) 6.817 6.142 ( 5.103 -5.103 0.000) 7.217 6.333 ( -0.950 0.950 0.000) 1.343 6.352 ( 5.379 -5.379 0.000) 7.607 6.412 ( 1.720 -1.720 0.000) 2.432 6.439 ( 1.235 -1.235 0.000) 1.746 6.513 ( 0.126 -0.126 0.000) 0.178 6.733 ( 2.531 -2.531 0.000) 3.579 6.818 ( 1.759 -1.759 0.000) 2.487 6.866 ( -2.677 2.677 0.000) 3.786 6.881 ( -1.465 1.465 0.000) 2.071 7.648 ( 2.856 -2.856 0.000) 4.039 7.742 ( -0.593 0.593 0.000) 0.839 7.894 ( 1.025 -1.025 0.000) 1.449 7.957 ( -0.462 0.462 0.000) 0.654 8.714 ( 0.281 -0.281 0.000) 0.397 8.729 ( -0.403 0.403 0.000) 0.570 8.734 ( -0.258 0.258 0.000) 0.365 8.785 ( -1.973 1.973 0.000) 2.791 9.634 ( 3.926 -3.926 0.000) 5.553 9.828 ( -1.555 1.555 0.000) 2.200 9.903 ( 1.427 -1.427 0.000) 2.018 9.994 ( -3.726 3.726 0.000) 5.269======================= Grid point 40 (21/29) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( 0.000 -0.000 0.000) 0.000 1.286 ( 0.000 -0.000 0.000) 0.000 1.488 ( 0.000 -0.000 0.000) 0.000 1.488 ( 0.000 -0.000 0.000) 0.000 2.030 ( -0.000 0.000 -8.131) 8.131 2.030 ( 0.000 -0.000 8.131) 8.131 2.230 ( -0.000 0.000 -4.642) 4.642 2.230 ( 0.000 -0.000 4.642) 4.642 2.270 ( 0.000 -0.000 0.000) 0.000 2.270 ( 0.000 -0.000 0.000) 0.000 2.985 ( -0.000 0.000 -13.200) 13.200 2.985 ( 0.000 -0.000 13.200) 13.200 3.232 ( 0.000 -0.000 0.000) 0.000 3.232 ( 0.000 -0.000 0.000) 0.000 3.781 ( 0.000 -0.000 0.000) 0.000 3.781 ( 0.000 -0.000 0.000) 0.000 4.017 ( -0.000 0.000 -6.079) 6.079 4.017 ( 0.000 -0.000 6.079) 6.079 5.939 ( 0.000 -0.000 0.000) 0.000 5.939 ( 0.000 -0.000 0.000) 0.000 6.297 ( -0.000 0.000 -0.225) 0.225 6.297 ( 0.000 -0.000 0.225) 0.225 6.461 ( 0.000 -0.000 0.000) 0.000 6.461 ( 0.000 -0.000 0.000) 0.000 6.490 ( 0.000 -0.000 0.000) 0.000 6.490 ( 0.000 -0.000 0.000) 0.000 6.799 ( -0.000 0.000 -6.017) 6.017 6.799 ( 0.000 -0.000 6.017) 6.017 6.859 ( -0.000 0.000 -7.128) 7.128 6.859 ( 0.000 -0.000 7.128) 7.128 7.725 ( -0.000 0.000 -4.314) 4.314 7.725 ( 0.000 -0.000 4.314) 4.314 7.910 ( 0.000 -0.000 0.000) 0.000 7.910 ( 0.000 -0.000 0.000) 0.000 8.716 ( 0.000 -0.000 0.000) 0.000 8.716 ( 0.000 -0.000 0.000) 0.000 8.742 ( 0.000 -0.000 0.000) 0.000 8.742 ( 0.000 -0.000 0.000) 0.000 9.729 ( -0.000 0.000 -1.473) 1.473 9.729 ( 0.000 -0.000 1.473) 1.473 9.945 ( -0.000 0.000 -9.757) 9.757 9.945 ( 0.000 -0.000 9.757) 9.757======================= Grid point 90 (22/29) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.900 ( 0.000 1.339 16.570) 16.624 1.014 ( 0.000 10.095 13.162) 16.588 1.447 ( 0.000 1.744 2.132) 2.754 1.453 ( 0.000 -0.713 3.013) 3.096 1.594 ( 0.000 -1.374 7.669) 7.792 2.005 ( 0.000 11.742 17.918) 21.423 2.050 ( -0.000 -0.545 -4.739) 4.771 2.181 ( -0.000 -2.331 -0.417) 2.368 2.191 ( 0.000 -0.066 3.136) 3.137 2.213 ( -0.000 -4.139 0.733) 4.203 2.220 ( 0.000 6.667 12.327) 14.015 2.861 ( -0.000 -3.371 1.898) 3.868 3.037 ( 0.000 6.540 4.633) 8.015 3.318 ( 0.000 9.335 5.426) 10.797 4.113 ( -0.000 -10.102 -12.247) 15.876 4.197 ( -0.000 -4.513 -10.593) 11.514 4.213 ( -0.000 -4.754 -9.985) 11.059 4.577 ( -0.000 0.583 -8.888) 8.907 5.828 ( 0.000 -0.877 5.625) 5.693 5.921 ( 0.000 5.239 4.277) 6.763 6.204 ( -0.000 -2.805 1.887) 3.380 6.269 ( 0.000 0.879 3.962) 4.058 6.280 ( 0.000 0.356 -0.221) 0.418 6.286 ( 0.000 1.435 2.561) 2.936 6.387 ( 0.000 -1.265 3.517) 3.737 6.412 ( 0.000 1.072 3.481) 3.643 6.570 ( 0.000 0.864 3.805) 3.902 6.619 ( 0.000 3.656 3.815) 5.284 7.047 ( -0.000 -1.330 -4.746) 4.929 7.088 ( -0.000 -2.366 -3.462) 4.193 7.404 ( 0.000 2.228 7.352) 7.682 7.722 ( 0.000 0.749 2.833) 2.930 7.746 ( 0.000 1.909 4.286) 4.692 7.762 ( 0.000 3.498 5.173) 6.245 8.645 ( 0.000 0.863 2.769) 2.901 8.653 ( 0.000 1.470 2.929) 3.277 8.903 ( -0.000 -2.234 -5.048) 5.520 8.936 ( -0.000 0.144 -5.185) 5.187 9.329 ( 0.000 1.330 9.501) 9.594 9.801 ( 0.000 1.834 -1.109) 2.143 9.871 ( -0.000 -0.248 -1.361) 1.383 10.299 ( -0.000 -1.918 -4.776) 5.147======================= Grid point 91 (23/29) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( 0.620 1.428 13.202) 13.293 1.239 ( 3.037 7.930 10.464) 13.476 1.467 ( 2.966 -0.270 4.234) 5.177 1.496 ( -0.003 2.474 1.403) 2.844 1.630 ( 3.842 -2.532 5.118) 6.882 2.004 ( -2.688 -1.681 -3.576) 4.779 2.085 ( -1.185 -4.122 -3.024) 5.248 2.132 ( -1.454 0.315 1.397) 2.040 2.219 ( 0.193 0.137 1.816) 1.831 2.238 ( 0.105 -0.217 1.718) 1.735 2.658 ( -5.378 15.832 21.082) 26.907 2.825 ( 4.973 -0.409 4.677) 6.838 3.212 ( -8.866 3.359 4.220) 10.377 3.468 ( 1.138 7.896 3.098) 8.558 3.776 ( 10.408 -11.811 -12.617) 20.175 4.018 ( -1.315 -6.261 -11.036) 12.756 4.068 ( -1.215 -2.995 -6.523) 7.280 4.492 ( -3.183 -0.033 -9.363) 9.890 5.916 ( -2.308 1.845 6.133) 6.808 6.032 ( 1.151 7.257 3.903) 8.320 6.166 ( 2.097 -3.878 -0.335) 4.421 6.237 ( 2.679 -3.377 0.032) 4.311 6.321 ( 2.456 0.585 4.889) 5.502 6.342 ( -1.529 1.688 1.093) 2.526 6.393 ( 0.957 -1.091 1.526) 2.106 6.467 ( -0.694 0.870 2.779) 2.993 6.644 ( -2.568 0.974 3.781) 4.673 6.704 ( -0.210 3.090 3.359) 4.569 6.975 ( -0.078 -1.324 -4.721) 4.904 7.011 ( 0.481 -2.691 -3.828) 4.704 7.501 ( 1.184 1.557 6.109) 6.415 7.754 ( -0.721 0.257 0.883) 1.169 7.818 ( -0.430 1.419 3.893) 4.166 7.862 ( 0.391 3.279 4.600) 5.663 8.687 ( -0.620 0.813 2.039) 2.281 8.705 ( -0.665 1.268 2.212) 2.635 8.823 ( -0.720 -2.202 -4.388) 4.962 8.871 ( 0.711 -0.239 -5.100) 5.154 9.458 ( -0.383 1.560 9.435) 9.570 9.738 ( 7.647 -0.543 -0.863) 7.715 9.934 ( -7.845 2.576 -0.410) 8.267 10.202 ( 0.570 -2.973 -6.501) 7.171======================= Grid point 92 (24/29) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.181 ( 6.197 0.000 6.197) 8.764 1.335 ( 6.787 -0.000 6.787) 9.598 1.474 ( 5.331 -0.000 5.331) 7.539 1.532 ( 1.159 0.000 1.159) 1.640 1.592 ( 5.361 0.000 5.361) 7.582 1.994 ( -4.135 0.000 -4.135) 5.848 2.053 ( -3.102 0.000 -3.102) 4.386 2.151 ( -0.289 0.000 -0.289) 0.409 2.225 ( 0.403 0.000 0.403) 0.570 2.245 ( 0.161 -0.000 0.161) 0.228 2.786 ( 6.914 0.000 6.914) 9.778 3.051 ( 0.767 -0.000 0.767) 1.085 3.350 ( -0.691 0.000 -0.691) 0.977 3.438 ( 0.275 0.000 0.275) 0.389 3.528 ( 3.729 0.000 3.729) 5.273 3.906 ( -7.080 0.000 -7.080) 10.012 4.023 ( -1.983 0.000 -1.983) 2.804 4.452 ( -7.507 0.000 -7.507) 10.616 6.025 ( 0.808 -0.000 0.808) 1.142 6.077 ( 1.830 0.000 1.830) 2.587 6.145 ( 1.851 -0.000 1.851) 2.618 6.151 ( 2.282 0.000 2.282) 3.227 6.338 ( 4.585 0.000 4.585) 6.484 6.372 ( 0.210 -0.000 0.210) 0.298 6.386 ( -0.226 0.000 -0.226) 0.320 6.495 ( 1.010 -0.000 1.010) 1.428 6.699 ( 0.237 -0.000 0.237) 0.335 6.747 ( 1.359 0.000 1.359) 1.922 6.938 ( -2.462 0.000 -2.462) 3.481 6.956 ( -1.769 0.000 -1.769) 2.502 7.539 ( 3.801 0.000 3.801) 5.375 7.765 ( -0.637 0.000 -0.637) 0.901 7.855 ( 1.607 0.000 1.607) 2.272 7.908 ( 2.387 0.000 2.387) 3.375 8.720 ( -0.051 -0.000 -0.051) 0.073 8.722 ( 0.205 0.000 0.205) 0.289 8.796 ( -2.067 0.000 -2.067) 2.923 8.819 ( -1.761 0.000 -1.761) 2.490 9.555 ( 3.708 0.000 3.708) 5.244 9.653 ( 4.516 -0.000 4.516) 6.387 10.041 ( -4.509 -0.000 -4.509) 6.377 10.097 ( -2.969 0.000 -2.969) 4.198======================= Grid point 100 (25/29) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.238 ( 0.000 3.914 11.919) 12.545 1.250 ( 0.000 6.393 7.463) 9.827 1.476 ( 0.000 -0.316 0.388) 0.500 1.532 ( 0.000 2.498 2.694) 3.674 1.774 ( 0.000 -3.990 8.159) 9.082 2.024 ( -0.000 -4.854 2.399) 5.415 2.099 ( -0.000 -6.661 -5.166) 8.429 2.149 ( -0.000 -3.025 1.545) 3.396 2.252 ( 0.000 -1.341 1.596) 2.084 2.258 ( 0.000 0.215 1.103) 1.123 2.707 ( 0.000 12.025 21.034) 24.228 2.954 ( 0.000 -3.892 5.667) 6.875 3.163 ( 0.000 4.326 6.645) 7.929 3.387 ( 0.000 10.680 0.736) 10.705 3.829 ( -0.000 -9.724 -11.474) 15.040 3.925 ( -0.000 -3.666 -12.492) 13.018 4.020 ( -0.000 -1.607 -4.936) 5.191 4.323 ( -0.000 3.030 -12.737) 13.092 5.942 ( 0.000 1.951 3.834) 4.302 5.989 ( 0.000 5.814 1.639) 6.041 6.244 ( -0.000 -4.113 1.181) 4.279 6.265 ( -0.000 -1.881 -0.472) 1.939 6.356 ( 0.000 -0.974 3.713) 3.839 6.389 ( 0.000 0.479 5.144) 5.166 6.449 ( -0.000 -2.417 1.555) 2.874 6.481 ( 0.000 0.173 2.062) 2.069 6.678 ( 0.000 0.197 5.271) 5.275 6.718 ( 0.000 2.262 5.049) 5.533 6.927 ( -0.000 -0.842 -5.665) 5.728 6.987 ( -0.000 -1.676 -5.274) 5.534 7.576 ( 0.000 0.102 7.177) 7.178 7.759 ( -0.000 -0.554 -0.038) 0.555 7.854 ( 0.000 0.859 4.725) 4.803 7.879 ( 0.000 2.724 4.387) 5.164 8.705 ( 0.000 0.070 2.100) 2.101 8.714 ( 0.000 0.774 2.084) 2.223 8.784 ( -0.000 -1.023 -4.577) 4.690 8.807 ( -0.000 0.719 -5.444) 5.491 9.572 ( 0.000 -0.294 10.938) 10.942 9.775 ( 0.000 2.203 -1.018) 2.427 9.849 ( 0.000 0.681 -0.063) 0.684 10.147 ( -0.000 -1.818 -8.435) 8.628======================= Grid point 101 (26/29) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.308 ( 7.662 4.153 4.696) 9.900 1.448 ( -0.026 -2.349 5.828) 6.284 1.496 ( -4.965 5.452 1.908) 7.617 1.581 ( 1.011 1.560 1.622) 2.468 1.763 ( 7.001 -4.721 5.531) 10.094 1.957 ( 5.000 -3.383 -1.264) 6.168 1.997 ( -4.712 -4.325 -3.153) 7.131 2.140 ( -2.886 -2.198 -0.628) 3.681 2.241 ( 1.210 -0.477 0.232) 1.321 2.252 ( 0.395 -0.831 -0.130) 0.929 2.951 ( 6.004 -0.046 6.764) 9.044 3.024 ( -2.182 6.339 6.142) 9.092 3.331 ( -7.464 1.526 6.408) 9.955 3.466 ( 1.493 0.420 -5.456) 5.672 3.589 ( 6.544 -0.020 0.861) 6.601 3.764 ( -2.197 -3.697 -10.094) 10.972 4.000 ( 0.353 -0.063 0.964) 1.028 4.250 ( -6.955 2.435 -9.791) 12.254 6.025 ( -0.437 3.916 2.695) 4.774 6.085 ( -1.893 6.351 0.932) 6.692 6.157 ( 5.182 -3.844 -0.300) 6.459 6.249 ( -1.919 -6.078 0.551) 6.398 6.375 ( 0.999 0.006 1.667) 1.943 6.406 ( 1.085 -2.178 -0.018) 2.433 6.436 ( 3.068 0.131 3.533) 4.681 6.505 ( -0.724 -0.182 0.353) 0.826 6.731 ( 1.514 -0.307 3.079) 3.445 6.786 ( 0.947 0.474 4.041) 4.178 6.871 ( -2.420 0.224 -3.772) 4.487 6.912 ( -0.633 -0.703 -4.459) 4.558 7.631 ( 2.649 -0.664 4.598) 5.348 7.745 ( -0.972 -0.322 -1.614) 1.911 7.897 ( 1.656 0.285 2.330) 2.873 7.942 ( -0.340 0.898 1.994) 2.213 8.719 ( 0.042 -0.075 0.233) 0.248 8.729 ( 0.618 0.104 0.076) 0.631 8.755 ( -0.600 0.408 -2.141) 2.261 8.771 ( -2.200 0.398 -1.535) 2.712 9.656 ( 4.320 -0.489 4.646) 6.363 9.758 ( 2.548 -0.042 4.832) 5.463 9.921 ( -5.738 2.188 -1.130) 6.244 10.026 ( -0.751 -1.300 -7.677) 7.822======================= Grid point 102 (27/29) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.254 ( 12.134 1.436 -0.000) 12.219 1.407 ( 2.398 -5.514 0.000) 6.013 1.554 ( -1.006 -6.117 0.000) 6.199 1.567 ( 6.232 -0.577 -0.000) 6.259 1.701 ( 6.425 1.394 -0.000) 6.575 1.898 ( -0.372 5.023 -0.000) 5.037 2.016 ( -4.687 -0.598 0.000) 4.725 2.137 ( -0.746 -1.443 0.000) 1.624 2.238 ( 0.876 1.588 -0.000) 1.813 2.238 ( 0.716 -0.403 -0.000) 0.821 2.925 ( 6.436 -0.565 -0.000) 6.461 2.990 ( 10.561 -9.334 -0.000) 14.094 3.235 ( 6.405 -4.241 -0.000) 7.682 3.564 ( -7.105 2.031 0.000) 7.390 3.625 ( -0.786 0.776 0.000) 1.105 3.787 ( -10.461 8.923 0.000) 13.749 3.992 ( -0.730 0.235 0.000) 0.766 4.339 ( -10.909 2.165 0.000) 11.122 6.008 ( 5.729 -3.503 -0.000) 6.715 6.128 ( 0.785 4.914 -0.000) 4.977 6.158 ( 0.257 -6.897 0.000) 6.902 6.197 ( -1.690 2.867 -0.000) 3.328 6.368 ( 1.439 -1.748 0.000) 2.264 6.376 ( 2.441 1.543 -0.000) 2.888 6.420 ( 3.037 -0.292 -0.000) 3.051 6.495 ( 1.112 -1.013 -0.000) 1.505 6.691 ( 4.413 -1.124 -0.000) 4.554 6.772 ( 3.072 -2.227 -0.000) 3.794 6.902 ( -4.728 1.195 0.000) 4.877 6.937 ( -3.722 2.641 0.000) 4.563 7.594 ( 5.157 -1.609 -0.000) 5.402 7.749 ( -0.828 0.257 0.000) 0.867 7.874 ( 3.418 -0.841 -0.000) 3.520 7.939 ( 2.124 -1.981 -0.000) 2.904 8.708 ( 1.294 -0.210 -0.000) 1.311 8.731 ( 0.996 -0.528 -0.000) 1.127 8.754 ( -2.485 1.469 0.000) 2.887 8.814 ( -4.512 0.399 0.000) 4.530 9.577 ( 8.796 -1.099 -0.000) 8.864 9.823 ( -0.995 -1.551 0.000) 1.842 9.871 ( 0.781 -1.253 0.000) 1.476 10.085 ( -7.413 3.621 0.000) 8.250======================= Grid point 109 (28/29) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 0.000 5.754 -1.060) 5.850 1.361 ( 0.000 5.754 1.060) 5.850 1.519 ( 0.000 1.808 -3.313) 3.775 1.519 ( 0.000 1.808 3.313) 3.775 1.954 ( 0.000 -5.636 -7.013) 8.997 1.954 ( 0.000 -5.636 7.013) 8.997 2.121 ( 0.000 -6.347 -3.524) 7.260 2.121 ( 0.000 -6.347 3.524) 7.260 2.264 ( 0.000 -1.130 -0.050) 1.131 2.264 ( 0.000 -1.130 0.050) 1.131 3.011 ( -0.000 2.646 -4.082) 4.864 3.011 ( 0.000 2.646 4.082) 4.864 3.329 ( 0.000 5.488 -6.444) 8.464 3.329 ( 0.000 5.488 6.444) 8.464 3.707 ( 0.000 -4.588 -3.276) 5.638 3.707 ( 0.000 -4.588 3.276) 5.638 4.058 ( 0.000 2.245 -8.180) 8.483 4.058 ( 0.000 2.245 8.180) 8.483 5.997 ( 0.000 4.738 -0.867) 4.817 5.997 ( 0.000 4.738 0.867) 4.817 6.258 ( 0.000 -3.331 -0.049) 3.332 6.258 ( 0.000 -3.331 0.049) 3.332 6.431 ( -0.000 -2.611 -1.990) 3.283 6.431 ( -0.000 -2.611 1.990) 3.283 6.486 ( 0.000 0.198 -1.564) 1.576 6.486 ( 0.000 0.198 1.564) 1.576 6.798 ( 0.000 -0.116 -5.312) 5.314 6.798 ( 0.000 -0.116 5.312) 5.314 6.853 ( -0.000 -0.351 -6.283) 6.293 6.853 ( 0.000 -0.351 6.283) 6.293 7.710 ( -0.000 -0.899 -4.144) 4.241 7.710 ( 0.000 -0.899 4.144) 4.241 7.927 ( 0.000 1.059 -0.638) 1.236 7.927 ( 0.000 1.059 0.638) 1.236 8.723 ( 0.000 0.534 -0.838) 0.994 8.723 ( 0.000 0.534 0.838) 0.994 8.742 ( 0.000 -0.032 -0.001) 0.032 8.742 ( 0.000 -0.032 0.001) 0.032 9.744 ( 0.000 1.048 -2.361) 2.583 9.744 ( 0.000 1.048 2.361) 2.583 9.936 ( -0.000 -0.686 -8.637) 8.664 9.936 ( 0.000 -0.686 8.637) 8.664======================= Grid point 180 (29/29) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.72e-04 2.72e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( 0.000 0.000 -0.323) 0.323 1.471 ( 0.000 -0.000 0.323) 0.323 1.526 ( 0.000 0.000 -5.092) 5.092 1.526 ( 0.000 -0.000 5.092) 5.092 1.865 ( 0.000 -0.000 -6.676) 6.676 1.865 ( 0.000 -0.000 6.676) 6.676 2.033 ( 0.000 -0.000 -7.364) 7.364 2.033 ( 0.000 0.000 7.364) 7.364 2.247 ( 0.000 -0.000 -0.158) 0.158 2.247 ( 0.000 -0.000 0.158) 0.158 3.059 ( 0.000 -0.000 -2.746) 2.746 3.059 ( 0.000 0.000 2.746) 2.746 3.393 ( 0.000 0.000 -5.314) 5.314 3.393 ( 0.000 -0.000 5.314) 5.314 3.647 ( 0.000 -0.000 -1.487) 1.487 3.647 ( 0.000 -0.000 1.487) 1.487 4.086 ( 0.000 -0.000 -8.709) 8.709 4.086 ( 0.000 0.000 8.709) 8.709 6.104 ( 0.000 0.000 -2.967) 2.967 6.104 ( 0.000 0.000 2.967) 2.967 6.172 ( 0.000 -0.000 -1.907) 1.907 6.172 ( 0.000 -0.000 1.907) 1.907 6.391 ( 0.000 -0.000 -0.464) 0.464 6.391 ( 0.000 -0.000 0.464) 0.464 6.490 ( 0.000 -0.000 -1.753) 1.753 6.490 ( 0.000 -0.000 1.753) 1.753 6.795 ( 0.000 0.000 -4.366) 4.366 6.795 ( 0.000 -0.000 4.366) 4.366 6.849 ( 0.000 -0.000 -3.547) 3.547 6.849 ( 0.000 -0.000 3.547) 3.547 7.699 ( 0.000 -0.000 -3.419) 3.419 7.699 ( 0.000 -0.000 3.419) 3.419 7.941 ( 0.000 -0.000 -1.761) 1.761 7.941 ( 0.000 -0.000 1.761) 1.761 8.732 ( 0.000 -0.000 -1.538) 1.538 8.732 ( 0.000 -0.000 1.538) 1.538 8.740 ( 0.000 0.000 -0.561) 0.561 8.740 ( 0.000 0.000 0.561) 0.561 9.760 ( 0.000 -0.000 -5.364) 5.364 9.760 ( 0.000 0.000 5.364) 5.364 9.925 ( 0.000 -0.000 -4.704) 4.704 9.925 ( 0.000 -0.000 4.704) 4.704=================== 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 3/21504 10.0 643.935 643.935 643.935 -0.000 -0.000 0.000 3/21504 20.0 172.363 172.363 172.363 -0.000 -0.000 0.000 3/21504 30.0 86.715 86.715 86.715 -0.000 -0.000 0.000 3/21504 40.0 55.350 55.350 55.350 -0.000 -0.000 0.000 3/21504 50.0 39.694 39.694 39.694 -0.000 -0.000 0.000 3/21504 60.0 30.431 30.431 30.431 -0.000 -0.000 0.000 3/21504 70.0 24.397 24.397 24.397 -0.000 -0.000 0.000 3/21504 80.0 20.217 20.217 20.217 -0.000 -0.000 0.000 3/21504 90.0 17.189 17.189 17.189 -0.000 -0.000 0.000 3/21504 100.0 14.917 14.917 14.917 -0.000 -0.000 0.000 3/21504 110.0 13.161 13.161 13.161 -0.000 -0.000 0.000 3/21504 120.0 11.771 11.771 11.771 -0.000 -0.000 0.000 3/21504 130.0 10.645 10.645 10.645 -0.000 -0.000 0.000 3/21504 140.0 9.717 9.717 9.717 -0.000 -0.000 0.000 3/21504 150.0 8.940 8.940 8.940 -0.000 -0.000 0.000 3/21504 160.0 8.281 8.281 8.281 -0.000 -0.000 0.000 3/21504 170.0 7.714 7.714 7.714 -0.000 -0.000 0.000 3/21504 180.0 7.221 7.221 7.221 -0.000 -0.000 0.000 3/21504 190.0 6.789 6.789 6.789 -0.000 -0.000 0.000 3/21504 200.0 6.407 6.407 6.407 -0.000 -0.000 0.000 3/21504 210.0 6.067 6.067 6.067 -0.000 -0.000 0.000 3/21504 220.0 5.762 5.762 5.762 -0.000 -0.000 0.000 3/21504 230.0 5.487 5.487 5.487 -0.000 -0.000 0.000 3/21504 240.0 5.238 5.238 5.238 -0.000 -0.000 0.000 3/21504 250.0 5.011 5.011 5.011 -0.000 -0.000 0.000 3/21504 260.0 4.804 4.804 4.804 -0.000 -0.000 0.000 3/21504 270.0 4.613 4.613 4.613 -0.000 -0.000 0.000 3/21504 280.0 4.437 4.437 4.437 -0.000 -0.000 0.000 3/21504 290.0 4.275 4.275 4.275 -0.000 -0.000 0.000 3/21504 300.0 4.124 4.124 4.124 -0.000 -0.000 0.000 3/21504 310.0 3.984 3.984 3.984 -0.000 -0.000 0.000 3/21504 320.0 3.853 3.853 3.853 -0.000 -0.000 0.000 3/21504 330.0 3.730 3.730 3.730 -0.000 -0.000 0.000 3/21504 340.0 3.616 3.616 3.616 -0.000 -0.000 0.000 3/21504 350.0 3.508 3.508 3.508 -0.000 -0.000 0.000 3/21504 360.0 3.407 3.407 3.407 -0.000 -0.000 0.000 3/21504 370.0 3.311 3.311 3.311 -0.000 -0.000 0.000 3/21504 380.0 3.221 3.221 3.221 -0.000 -0.000 0.000 3/21504 390.0 3.135 3.135 3.135 -0.000 -0.000 0.000 3/21504 400.0 3.054 3.054 3.054 -0.000 -0.000 0.000 3/21504 410.0 2.978 2.978 2.978 -0.000 -0.000 0.000 3/21504 420.0 2.905 2.905 2.905 -0.000 -0.000 0.000 3/21504 430.0 2.835 2.835 2.835 -0.000 -0.000 0.000 3/21504 440.0 2.769 2.769 2.769 -0.000 -0.000 0.000 3/21504 450.0 2.706 2.706 2.706 -0.000 -0.000 0.000 3/21504 460.0 2.646 2.646 2.646 -0.000 -0.000 0.000 3/21504 470.0 2.588 2.588 2.588 -0.000 -0.000 0.000 3/21504 480.0 2.533 2.533 2.533 -0.000 -0.000 0.000 3/21504 490.0 2.480 2.480 2.480 -0.000 -0.000 0.000 3/21504 500.0 2.430 2.430 2.430 -0.000 -0.000 0.000 3/21504 510.0 2.381 2.381 2.381 -0.000 -0.000 0.000 3/21504 520.0 2.334 2.334 2.334 -0.000 -0.000 0.000 3/21504 530.0 2.290 2.290 2.290 -0.000 -0.000 0.000 3/21504 540.0 2.246 2.246 2.246 -0.000 -0.000 0.000 3/21504 550.0 2.205 2.205 2.205 -0.000 -0.000 0.000 3/21504 560.0 2.165 2.165 2.165 -0.000 -0.000 0.000 3/21504 570.0 2.126 2.126 2.126 -0.000 -0.000 0.000 3/21504 580.0 2.089 2.089 2.089 -0.000 -0.000 0.000 3/21504 590.0 2.053 2.053 2.053 -0.000 -0.000 0.000 3/21504 600.0 2.019 2.019 2.019 -0.000 -0.000 0.000 3/21504 610.0 1.985 1.985 1.985 -0.000 -0.000 0.000 3/21504 620.0 1.953 1.953 1.953 -0.000 -0.000 0.000 3/21504 630.0 1.921 1.921 1.921 -0.000 -0.000 0.000 3/21504 640.0 1.891 1.891 1.891 -0.000 -0.000 0.000 3/21504 650.0 1.861 1.861 1.861 -0.000 -0.000 0.000 3/21504 660.0 1.833 1.833 1.833 -0.000 -0.000 0.000 3/21504 670.0 1.805 1.805 1.805 -0.000 -0.000 0.000 3/21504 680.0 1.778 1.778 1.778 -0.000 -0.000 0.000 3/21504 690.0 1.752 1.752 1.752 -0.000 -0.000 0.000 3/21504 700.0 1.727 1.727 1.727 -0.000 -0.000 0.000 3/21504 710.0 1.703 1.703 1.703 -0.000 -0.000 0.000 3/21504 720.0 1.679 1.679 1.679 -0.000 -0.000 0.000 3/21504 730.0 1.655 1.655 1.655 -0.000 -0.000 0.000 3/21504 740.0 1.633 1.633 1.633 -0.000 -0.000 0.000 3/21504 750.0 1.611 1.611 1.611 -0.000 -0.000 0.000 3/21504 760.0 1.590 1.590 1.590 -0.000 -0.000 0.000 3/21504 770.0 1.569 1.569 1.569 -0.000 -0.000 0.000 3/21504 780.0 1.549 1.549 1.549 -0.000 -0.000 0.000 3/21504 790.0 1.529 1.529 1.529 -0.000 -0.000 0.000 3/21504 800.0 1.510 1.510 1.510 -0.000 -0.000 0.000 3/21504 810.0 1.491 1.491 1.491 -0.000 -0.000 0.000 3/21504 820.0 1.472 1.472 1.472 -0.000 -0.000 0.000 3/21504 830.0 1.455 1.455 1.455 -0.000 -0.000 0.000 3/21504 840.0 1.437 1.437 1.437 -0.000 -0.000 0.000 3/21504 850.0 1.420 1.420 1.420 -0.000 -0.000 0.000 3/21504 860.0 1.404 1.404 1.404 -0.000 -0.000 0.000 3/21504 870.0 1.387 1.387 1.387 -0.000 -0.000 0.000 3/21504 880.0 1.371 1.371 1.371 -0.000 -0.000 0.000 3/21504 890.0 1.356 1.356 1.356 -0.000 -0.000 0.000 3/21504 900.0 1.341 1.341 1.341 -0.000 -0.000 0.000 3/21504 910.0 1.326 1.326 1.326 -0.000 -0.000 0.000 3/21504 920.0 1.312 1.312 1.312 -0.000 -0.000 0.000 3/21504 930.0 1.297 1.297 1.297 -0.000 -0.000 0.000 3/21504 940.0 1.283 1.283 1.283 -0.000 -0.000 0.000 3/21504 950.0 1.270 1.270 1.270 -0.000 -0.000 0.000 3/21504 960.0 1.257 1.257 1.257 -0.000 -0.000 0.000 3/21504 970.0 1.244 1.244 1.244 -0.000 -0.000 0.000 3/21504 980.0 1.231 1.231 1.231 -0.000 -0.000 0.000 3/21504 990.0 1.218 1.218 1.218 -0.000 -0.000 0.000 3/21504 1000.0 1.206 1.206 1.206 -0.000 -0.000 0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:50:11]------------------------- _ ___ _ __ 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