# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/96226acb-feec-4720-9585-49eaea79fd38/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 SrSc2O4 / Fd-3m (227) / materials id 754114](https://mdr.nims.go.jp/datasets/58ba45e9-e917-47eb-961c-5916722d88a6) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 23:18:33]-------------------------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 4.612582430000000 4.612582430000000 b 4.612582430000000 0.000000000000000 4.612582430000000 c 4.612582430000000 4.612582430000000 0.000000000000000Atomic positions (fractional): *1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 *3 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 4 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 5 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 6 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 *7 O 0.35497934873760 0.35497934873760 0.93506195378719 15.999 8 O 0.89502065126240 0.31493804621281 0.89502065126240 15.999 9 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 10 O 0.31493804621281 0.89502065126240 0.89502065126240 15.999 11 O 0.93506195378719 0.35497934873760 0.35497934873760 15.999 12 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 13 O 0.35497934873760 0.93506195378719 0.35497934873760 15.999 14 O 0.89502065126240 0.89502065126240 0.31493804621281 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.225164860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.225164860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.225164860000000Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 *9 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 3 10 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 4 11 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 5 12 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 6 13 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 3 14 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 4 15 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 5 16 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 6 17 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 3 18 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 4 19 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 5 20 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 6 21 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 3 22 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 4 23 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 5 24 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 6 *25 O 0.64502065126240 0.14502065126240 0.85497934873760 15.999 > 7 26 O 0.10497934873760 0.39502065126240 0.60497934873760 15.999 > 8 27 O 0.39502065126240 0.39502065126240 0.89502065126240 15.999 > 9 28 O 0.39502065126240 0.10497934873760 0.60497934873760 15.999 > 10 29 O 0.85497934873760 0.14502065126240 0.64502065126240 15.999 > 11 30 O 0.35497934873760 0.85497934873760 0.85497934873760 15.999 > 12 31 O 0.14502065126240 0.85497934873760 0.64502065126240 15.999 > 13 32 O 0.10497934873760 0.10497934873760 0.89502065126240 15.999 > 14 33 O 0.64502065126240 0.64502065126240 0.35497934873760 15.999 > 7 34 O 0.10497934873760 0.89502065126240 0.10497934873760 15.999 > 8 35 O 0.39502065126240 0.89502065126240 0.39502065126240 15.999 > 9 36 O 0.39502065126240 0.60497934873760 0.10497934873760 15.999 > 10 37 O 0.85497934873760 0.64502065126240 0.14502065126240 15.999 > 11 38 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 > 12 39 O 0.14502065126240 0.35497934873760 0.14502065126240 15.999 > 13 40 O 0.10497934873760 0.60497934873760 0.39502065126240 15.999 > 14 41 O 0.14502065126240 0.14502065126240 0.35497934873760 15.999 > 7 42 O 0.60497934873760 0.39502065126240 0.10497934873760 15.999 > 8 43 O 0.89502065126240 0.39502065126240 0.39502065126240 15.999 > 9 44 O 0.89502065126240 0.10497934873760 0.10497934873760 15.999 > 10 45 O 0.35497934873760 0.14502065126240 0.14502065126240 15.999 > 11 46 O 0.85497934873760 0.85497934873760 0.35497934873760 15.999 > 12 47 O 0.64502065126240 0.85497934873760 0.14502065126240 15.999 > 13 48 O 0.60497934873760 0.10497934873760 0.39502065126240 15.999 > 14 49 O 0.14502065126240 0.64502065126240 0.85497934873760 15.999 > 7 50 O 0.60497934873760 0.89502065126240 0.60497934873760 15.999 > 8 51 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 > 9 52 O 0.89502065126240 0.60497934873760 0.60497934873760 15.999 > 10 53 O 0.35497934873760 0.64502065126240 0.64502065126240 15.999 > 11 54 O 0.85497934873760 0.35497934873760 0.85497934873760 15.999 > 12 55 O 0.64502065126240 0.35497934873760 0.64502065126240 15.999 > 13 56 O 0.60497934873760 0.60497934873760 0.89502065126240 15.999 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 9.225164860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.225164860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.225164860000000Atomic positions (fractional): *1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 *9 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 3 10 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 4 11 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 5 12 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 6 13 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 3 14 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 4 15 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 5 16 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 6 17 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 3 18 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 4 19 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 5 20 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 6 21 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 3 22 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 4 23 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 5 24 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 6 *25 O 0.64502065126240 0.14502065126240 0.85497934873760 15.999 > 7 26 O 0.10497934873760 0.39502065126240 0.60497934873760 15.999 > 8 27 O 0.39502065126240 0.39502065126240 0.89502065126240 15.999 > 9 28 O 0.39502065126240 0.10497934873760 0.60497934873760 15.999 > 10 29 O 0.85497934873760 0.14502065126240 0.64502065126240 15.999 > 11 30 O 0.35497934873760 0.85497934873760 0.85497934873760 15.999 > 12 31 O 0.14502065126240 0.85497934873760 0.64502065126240 15.999 > 13 32 O 0.10497934873760 0.10497934873760 0.89502065126240 15.999 > 14 33 O 0.64502065126240 0.64502065126240 0.35497934873760 15.999 > 7 34 O 0.10497934873760 0.89502065126240 0.10497934873760 15.999 > 8 35 O 0.39502065126240 0.89502065126240 0.39502065126240 15.999 > 9 36 O 0.39502065126240 0.60497934873760 0.10497934873760 15.999 > 10 37 O 0.85497934873760 0.64502065126240 0.14502065126240 15.999 > 11 38 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 > 12 39 O 0.14502065126240 0.35497934873760 0.14502065126240 15.999 > 13 40 O 0.10497934873760 0.60497934873760 0.39502065126240 15.999 > 14 41 O 0.14502065126240 0.14502065126240 0.35497934873760 15.999 > 7 42 O 0.60497934873760 0.39502065126240 0.10497934873760 15.999 > 8 43 O 0.89502065126240 0.39502065126240 0.39502065126240 15.999 > 9 44 O 0.89502065126240 0.10497934873760 0.10497934873760 15.999 > 10 45 O 0.35497934873760 0.14502065126240 0.14502065126240 15.999 > 11 46 O 0.85497934873760 0.85497934873760 0.35497934873760 15.999 > 12 47 O 0.64502065126240 0.85497934873760 0.14502065126240 15.999 > 13 48 O 0.60497934873760 0.10497934873760 0.39502065126240 15.999 > 14 49 O 0.14502065126240 0.64502065126240 0.85497934873760 15.999 > 7 50 O 0.60497934873760 0.89502065126240 0.60497934873760 15.999 > 8 51 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 > 9 52 O 0.89502065126240 0.60497934873760 0.60497934873760 15.999 > 10 53 O 0.35497934873760 0.64502065126240 0.64502065126240 15.999 > 11 54 O 0.85497934873760 0.35497934873760 0.85497934873760 15.999 > 12 55 O 0.64502065126240 0.35497934873760 0.64502065126240 15.999 > 13 56 O 0.60497934873760 0.60497934873760 0.89502065126240 15.999 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.1875897 0.0000000 0.0000000 0.0000000 4.1875897 0.0000000 0.0000000 0.0000000 4.1875897-------------------------- Born effective charges -------------------------- 1 Sr 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 2 Sr 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 3 Sc 3.6928388 -0.8384915 0.8384915 -0.8384915 3.6928388 -0.8384915 0.8384915 -0.8384915 3.6928388 4 Sc 3.6928388 0.8384915 -0.8384915 0.8384915 3.6928388 -0.8384915 -0.8384915 -0.8384915 3.6928388 5 Sc 3.6928388 -0.8384915 -0.8384915 -0.8384915 3.6928388 0.8384915 -0.8384915 0.8384915 3.6928388 6 Sc 3.6928388 0.8384915 0.8384915 0.8384915 3.6928388 0.8384915 0.8384915 0.8384915 3.6928388 7 O -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 8 O -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 9 O -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 10 O -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 11 O -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 12 O -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 13 O -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 14 O -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161----------------------------------------------------------------------------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: 0.017Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168Permutation basis: 4641/4641Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 103Number of blocks in projector: 103Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 56Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 47Use standard eigh solver.Tree of FC basis block matrices:- (103, 98), data: False|-- (47, 44), data: True|-- (56, 54), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 23:18:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:18:36]-------------------------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 4.612582430000000 4.612582430000000 b 4.612582430000000 0.000000000000000 4.612582430000000 c 4.612582430000000 4.612582430000000 0.000000000000000Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 3 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 4 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 5 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 6 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 7 O 0.35497934873760 0.35497934873760 0.93506195378719 15.999 8 O 0.89502065126240 0.31493804621281 0.89502065126240 15.999 9 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 10 O 0.31493804621281 0.89502065126240 0.89502065126240 15.999 11 O 0.93506195378719 0.35497934873760 0.35497934873760 15.999 12 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 13 O 0.35497934873760 0.93506195378719 0.35497934873760 15.999 14 O 0.89502065126240 0.89502065126240 0.31493804621281 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 9.225164860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.225164860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.225164860000000Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 9 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 9 10 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 10 11 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 11 12 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 12 13 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 9 14 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 10 15 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 11 16 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 12 17 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 9 18 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 10 19 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 11 20 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 12 21 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 9 22 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 10 23 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 11 24 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 12 25 O 0.64502065126240 0.14502065126240 0.85497934873760 15.999 > 25 26 O 0.10497934873760 0.39502065126240 0.60497934873760 15.999 > 26 27 O 0.39502065126240 0.39502065126240 0.89502065126240 15.999 > 27 28 O 0.39502065126240 0.10497934873760 0.60497934873760 15.999 > 28 29 O 0.85497934873760 0.14502065126240 0.64502065126240 15.999 > 29 30 O 0.35497934873760 0.85497934873760 0.85497934873760 15.999 > 30 31 O 0.14502065126240 0.85497934873760 0.64502065126240 15.999 > 31 32 O 0.10497934873760 0.10497934873760 0.89502065126240 15.999 > 32 33 O 0.64502065126240 0.64502065126240 0.35497934873760 15.999 > 25 34 O 0.10497934873760 0.89502065126240 0.10497934873760 15.999 > 26 35 O 0.39502065126240 0.89502065126240 0.39502065126240 15.999 > 27 36 O 0.39502065126240 0.60497934873760 0.10497934873760 15.999 > 28 37 O 0.85497934873760 0.64502065126240 0.14502065126240 15.999 > 29 38 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 > 30 39 O 0.14502065126240 0.35497934873760 0.14502065126240 15.999 > 31 40 O 0.10497934873760 0.60497934873760 0.39502065126240 15.999 > 32 41 O 0.14502065126240 0.14502065126240 0.35497934873760 15.999 > 25 42 O 0.60497934873760 0.39502065126240 0.10497934873760 15.999 > 26 43 O 0.89502065126240 0.39502065126240 0.39502065126240 15.999 > 27 44 O 0.89502065126240 0.10497934873760 0.10497934873760 15.999 > 28 45 O 0.35497934873760 0.14502065126240 0.14502065126240 15.999 > 29 46 O 0.85497934873760 0.85497934873760 0.35497934873760 15.999 > 30 47 O 0.64502065126240 0.85497934873760 0.14502065126240 15.999 > 31 48 O 0.60497934873760 0.10497934873760 0.39502065126240 15.999 > 32 49 O 0.14502065126240 0.64502065126240 0.85497934873760 15.999 > 25 50 O 0.60497934873760 0.89502065126240 0.60497934873760 15.999 > 26 51 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 > 27 52 O 0.89502065126240 0.60497934873760 0.60497934873760 15.999 > 28 53 O 0.35497934873760 0.64502065126240 0.64502065126240 15.999 > 29 54 O 0.85497934873760 0.35497934873760 0.85497934873760 15.999 > 30 55 O 0.64502065126240 0.35497934873760 0.64502065126240 15.999 > 31 56 O 0.60497934873760 0.60497934873760 0.89502065126240 15.999 > 32----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.1875897 0.0000000 0.0000000 0.0000000 4.1875897 0.0000000 0.0000000 0.0000000 4.1875897-------------------------- Born effective charges -------------------------- 1 Sr 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 2 Sr 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 3 Sc 3.6928388 -0.8384915 0.8384915 -0.8384915 3.6928388 -0.8384915 0.8384915 -0.8384915 3.6928388 4 Sc 3.6928388 0.8384915 -0.8384915 0.8384915 3.6928388 -0.8384915 -0.8384915 -0.8384915 3.6928388 5 Sc 3.6928388 -0.8384915 -0.8384915 -0.8384915 3.6928388 0.8384915 -0.8384915 0.8384915 3.6928388 6 Sc 3.6928388 0.8384915 0.8384915 0.8384915 3.6928388 0.8384915 0.8384915 0.8384915 3.6928388 7 O -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 8 O -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 9 O -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 10 O -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 11 O -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 12 O -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 13 O -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 14 O -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161----------------------------------------------------------------------------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[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 25, 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: 0.00000008 (xzy) 0.00000008 (xzy) 0.00000008 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:18:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:18:38]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.612582430000000 4.612582430000000 b 4.612582430000000 0.000000000000000 4.612582430000000 c 4.612582430000000 4.612582430000000 0.000000000000000Atomic positions (fractional): 1 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 2 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 3 Sc 0.12500000000000 0.62500000000000 0.12500000000000 44.956 4 Sc 0.12500000000000 0.12500000000000 0.62500000000000 44.956 5 Sc 0.62500000000000 0.12500000000000 0.12500000000000 44.956 6 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 7 O 0.35497934873760 0.35497934873760 0.93506195378719 15.999 8 O 0.89502065126240 0.31493804621281 0.89502065126240 15.999 9 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 10 O 0.31493804621281 0.89502065126240 0.89502065126240 15.999 11 O 0.93506195378719 0.35497934873760 0.35497934873760 15.999 12 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 13 O 0.35497934873760 0.93506195378719 0.35497934873760 15.999 14 O 0.89502065126240 0.89502065126240 0.31493804621281 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 9.225164860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.225164860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.225164860000000Atomic positions (fractional): 1 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 2 3 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 2 5 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 1 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 2 7 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 8 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 2 9 Sc 0.37500000000000 0.62500000000000 0.87500000000000 44.956 > 9 10 Sc 0.37500000000000 0.87500000000000 0.62500000000000 44.956 > 10 11 Sc 0.12500000000000 0.87500000000000 0.87500000000000 44.956 > 11 12 Sc 0.12500000000000 0.62500000000000 0.62500000000000 44.956 > 12 13 Sc 0.37500000000000 0.12500000000000 0.37500000000000 44.956 > 9 14 Sc 0.37500000000000 0.37500000000000 0.12500000000000 44.956 > 10 15 Sc 0.12500000000000 0.37500000000000 0.37500000000000 44.956 > 11 16 Sc 0.12500000000000 0.12500000000000 0.12500000000000 44.956 > 12 17 Sc 0.87500000000000 0.62500000000000 0.37500000000000 44.956 > 9 18 Sc 0.87500000000000 0.87500000000000 0.12500000000000 44.956 > 10 19 Sc 0.62500000000000 0.87500000000000 0.37500000000000 44.956 > 11 20 Sc 0.62500000000000 0.62500000000000 0.12500000000000 44.956 > 12 21 Sc 0.87500000000000 0.12500000000000 0.87500000000000 44.956 > 9 22 Sc 0.87500000000000 0.37500000000000 0.62500000000000 44.956 > 10 23 Sc 0.62500000000000 0.37500000000000 0.87500000000000 44.956 > 11 24 Sc 0.62500000000000 0.12500000000000 0.62500000000000 44.956 > 12 25 O 0.64502065126240 0.14502065126240 0.85497934873760 15.999 > 25 26 O 0.10497934873760 0.39502065126240 0.60497934873760 15.999 > 26 27 O 0.39502065126240 0.39502065126240 0.89502065126240 15.999 > 27 28 O 0.39502065126240 0.10497934873760 0.60497934873760 15.999 > 28 29 O 0.85497934873760 0.14502065126240 0.64502065126240 15.999 > 29 30 O 0.35497934873760 0.85497934873760 0.85497934873760 15.999 > 30 31 O 0.14502065126240 0.85497934873760 0.64502065126240 15.999 > 31 32 O 0.10497934873760 0.10497934873760 0.89502065126240 15.999 > 32 33 O 0.64502065126240 0.64502065126240 0.35497934873760 15.999 > 25 34 O 0.10497934873760 0.89502065126240 0.10497934873760 15.999 > 26 35 O 0.39502065126240 0.89502065126240 0.39502065126240 15.999 > 27 36 O 0.39502065126240 0.60497934873760 0.10497934873760 15.999 > 28 37 O 0.85497934873760 0.64502065126240 0.14502065126240 15.999 > 29 38 O 0.35497934873760 0.35497934873760 0.35497934873760 15.999 > 30 39 O 0.14502065126240 0.35497934873760 0.14502065126240 15.999 > 31 40 O 0.10497934873760 0.60497934873760 0.39502065126240 15.999 > 32 41 O 0.14502065126240 0.14502065126240 0.35497934873760 15.999 > 25 42 O 0.60497934873760 0.39502065126240 0.10497934873760 15.999 > 26 43 O 0.89502065126240 0.39502065126240 0.39502065126240 15.999 > 27 44 O 0.89502065126240 0.10497934873760 0.10497934873760 15.999 > 28 45 O 0.35497934873760 0.14502065126240 0.14502065126240 15.999 > 29 46 O 0.85497934873760 0.85497934873760 0.35497934873760 15.999 > 30 47 O 0.64502065126240 0.85497934873760 0.14502065126240 15.999 > 31 48 O 0.60497934873760 0.10497934873760 0.39502065126240 15.999 > 32 49 O 0.14502065126240 0.64502065126240 0.85497934873760 15.999 > 25 50 O 0.60497934873760 0.89502065126240 0.60497934873760 15.999 > 26 51 O 0.89502065126240 0.89502065126240 0.89502065126240 15.999 > 27 52 O 0.89502065126240 0.60497934873760 0.60497934873760 15.999 > 28 53 O 0.35497934873760 0.64502065126240 0.64502065126240 15.999 > 29 54 O 0.85497934873760 0.35497934873760 0.85497934873760 15.999 > 30 55 O 0.64502065126240 0.35497934873760 0.64502065126240 15.999 > 31 56 O 0.60497934873760 0.60497934873760 0.89502065126240 15.999 > 32----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.1875897 0.0000000 0.0000000 0.0000000 4.1875897 0.0000000 0.0000000 0.0000000 4.1875897-------------------------- Born effective charges -------------------------- 1 Sr 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 2 Sr 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 0.0000000 0.0000000 0.0000000 2.5415867 3 Sc 3.6928388 -0.8384915 0.8384915 -0.8384915 3.6928388 -0.8384915 0.8384915 -0.8384915 3.6928388 4 Sc 3.6928388 0.8384915 -0.8384915 0.8384915 3.6928388 -0.8384915 -0.8384915 -0.8384915 3.6928388 5 Sc 3.6928388 -0.8384915 -0.8384915 -0.8384915 3.6928388 0.8384915 -0.8384915 0.8384915 3.6928388 6 Sc 3.6928388 0.8384915 0.8384915 0.8384915 3.6928388 0.8384915 0.8384915 0.8384915 3.6928388 7 O -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 8 O -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 9 O -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 10 O -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 11 O -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 12 O -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 0.0793565 0.0793565 0.0793565 -2.4818161 13 O -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 -0.0793565 0.0793565 -0.0793565 -2.4818161 14 O -2.4818161 0.0793565 -0.0793565 0.0793565 -2.4818161 -0.0793565 -0.0793565 -0.0793565 -2.4818161----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000008 (xzy) 0.00000008 (xzy) 0.00000008 (xyz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]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: 0.71, Number of G-points: 307, Lambda: 0.15Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.509 ( -0.000 0.000 -0.000) 0.000 4.509 ( -0.000 0.000 0.000) 0.000 4.627 ( -0.000 0.000 -0.000) 0.000 4.627 ( 0.000 0.000 -0.000) 0.000 4.627 ( 0.000 0.000 -0.000) 0.000 4.860 ( -0.000 0.000 -0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.860 ( -0.000 0.000 0.000) 0.000 6.928 ( -0.000 0.000 -0.000) 0.000 6.928 ( 0.000 0.000 -0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 -0.000 -0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 8.837 ( -0.000 0.000 -0.000) 0.000 8.837 ( -0.000 0.000 0.000) 0.000 8.837 ( -0.000 0.000 0.000) 0.000 10.607 ( -0.000 -0.000 0.000) 0.000 10.607 ( 0.000 -0.000 0.000) 0.000 11.359 ( -0.000 0.000 -0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 11.359 ( -0.000 0.000 -0.000) 0.000 12.374 ( 0.000 -0.000 -0.000) 0.000 12.374 ( -0.000 0.000 0.000) 0.000 13.341 ( 0.000 0.000 -0.000) 0.000 13.371 ( 0.000 0.000 0.000) 0.000 13.371 ( 0.000 0.000 0.000) 0.000 13.371 ( 0.000 -0.000 0.000) 0.000 14.619 ( 0.000 0.000 -0.000) 0.000 14.619 ( 0.000 0.000 -0.000) 0.000 14.619 ( -0.000 0.000 -0.000) 0.000 16.111 ( -0.000 0.000 0.000) 0.000 16.111 ( 0.000 -0.000 0.000) 0.000 16.111 ( 0.000 0.000 0.000) 0.000 17.309 ( 0.000 0.000 0.000) 0.000 18.797 ( 0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.652 ( -17.281 17.281 17.281) 29.932 0.652 ( -17.281 17.281 17.281) 29.932 1.507 ( -41.193 41.193 41.193) 71.348 4.284 ( 9.484 -9.484 -9.484) 16.427 4.284 ( 9.484 -9.484 -9.484) 16.427 4.346 ( 3.955 -3.955 -3.955) 6.850 4.735 ( -3.957 3.957 3.957) 6.853 4.735 ( -3.957 3.957 3.957) 6.853 4.873 ( -0.654 0.654 0.654) 1.132 4.909 ( -10.143 10.143 10.143) 17.568 5.021 ( -7.967 7.967 7.967) 13.799 5.021 ( -7.967 7.967 7.967) 13.799 6.999 ( -3.020 3.020 3.020) 5.230 6.999 ( -3.020 3.020 3.020) 5.230 7.153 ( -2.005 2.005 2.005) 3.473 7.153 ( -2.005 2.005 2.005) 3.473 7.704 ( 1.461 -1.461 -1.461) 2.530 7.801 ( -3.820 3.820 3.820) 6.617 7.801 ( -3.820 3.820 3.820) 6.617 8.847 ( -0.456 0.456 0.456) 0.790 8.847 ( -0.456 0.456 0.456) 0.790 8.895 ( -2.990 2.990 2.990) 5.180 10.631 ( -1.211 1.211 1.211) 2.097 10.631 ( -1.211 1.211 1.211) 2.097 10.808 ( 9.313 -9.313 -9.313) 16.130 11.252 ( 5.845 -5.845 -5.845) 10.123 11.252 ( 5.845 -5.845 -5.845) 10.123 12.311 ( 3.114 -3.114 -3.114) 5.394 12.311 ( 3.114 -3.114 -3.114) 5.394 12.572 ( 5.392 -5.392 -5.392) 9.339 13.059 ( 9.646 -9.646 -9.646) 16.707 13.435 ( -3.129 3.129 3.129) 5.420 13.435 ( -3.129 3.129 3.129) 5.420 13.681 ( -10.916 10.916 10.916) 18.907 14.604 ( 0.692 -0.692 -0.692) 1.199 14.604 ( 0.692 -0.692 -0.692) 1.199 16.100 ( 0.644 -0.644 -0.644) 1.115 16.100 ( 0.644 -0.644 -0.644) 1.115 16.258 ( -7.134 7.134 7.134) 12.357 17.305 ( 0.131 -0.131 -0.131) 0.227 18.687 ( 4.798 -4.798 -4.798) 8.311 18.947 ( -0.402 0.402 0.402) 0.696======================= Grid point 2 (3/35) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( -14.740 14.740 14.740) 25.531 1.232 ( -14.740 14.740 14.740) 25.531 2.941 ( -37.151 37.151 37.151) 64.347 3.894 ( 11.688 -11.688 -11.688) 20.243 3.894 ( 11.688 -11.688 -11.688) 20.243 4.273 ( -0.111 0.111 0.111) 0.193 4.842 ( -1.642 1.642 1.642) 2.843 4.842 ( -1.642 1.642 1.642) 2.843 4.903 ( -0.936 0.936 0.936) 1.621 5.317 ( -12.630 12.630 12.630) 21.875 5.431 ( -14.347 14.347 14.347) 24.850 5.431 ( -14.347 14.347 14.347) 24.850 7.083 ( -1.680 1.680 1.680) 2.910 7.083 ( -1.680 1.680 1.680) 2.910 7.301 ( -5.679 5.679 5.679) 9.836 7.301 ( -5.679 5.679 5.679) 9.836 7.643 ( 1.705 -1.705 -1.705) 2.954 8.006 ( -7.127 7.127 7.127) 12.343 8.006 ( -7.127 7.127 7.127) 12.343 8.856 ( 0.158 -0.158 -0.158) 0.274 8.856 ( 0.158 -0.158 -0.158) 0.274 9.029 ( -4.080 4.080 4.080) 7.067 10.263 ( 20.915 -20.915 -20.915) 36.226 10.677 ( -0.920 0.920 0.920) 1.594 10.677 ( -0.920 0.920 0.920) 1.594 10.961 ( 9.495 -9.495 -9.495) 16.446 10.961 ( 9.495 -9.495 -9.495) 16.446 12.180 ( 3.819 -3.819 -3.819) 6.615 12.180 ( 3.819 -3.819 -3.819) 6.615 12.374 ( 5.745 -5.745 -5.745) 9.950 12.724 ( 7.413 -7.413 -7.413) 12.840 13.558 ( -3.169 3.169 3.169) 5.489 13.558 ( -3.169 3.169 3.169) 5.489 14.121 ( -13.011 13.011 13.011) 22.535 14.584 ( 0.176 -0.176 -0.176) 0.305 14.584 ( 0.176 -0.176 -0.176) 0.305 16.062 ( 1.412 -1.412 -1.412) 2.446 16.062 ( 1.412 -1.412 -1.412) 2.446 16.520 ( -5.828 5.828 5.828) 10.094 17.320 ( -1.450 1.450 1.450) 2.512 18.498 ( 5.198 -5.198 -5.198) 9.003 18.922 ( 1.818 -1.818 -1.818) 3.149======================= Grid point 3 (4/35) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( -12.203 12.203 12.203) 21.137 1.719 ( -12.203 12.203 12.203) 21.137 3.465 ( 11.659 -11.659 -11.659) 20.193 3.465 ( 11.659 -11.659 -11.659) 20.193 3.952 ( -12.424 12.424 12.424) 21.519 4.487 ( -15.824 15.824 15.824) 27.407 4.863 ( 0.214 -0.214 -0.214) 0.371 4.863 ( 0.214 -0.214 -0.214) 0.371 4.935 ( -0.756 0.756 0.756) 1.309 5.870 ( -19.260 19.260 19.260) 33.359 5.996 ( -15.809 15.809 15.809) 27.381 5.996 ( -15.809 15.809 15.809) 27.381 7.128 ( -0.659 0.659 0.659) 1.141 7.128 ( -0.659 0.659 0.659) 1.141 7.528 ( -6.531 6.531 6.531) 11.312 7.528 ( -6.531 6.531 6.531) 11.312 7.591 ( 1.139 -1.139 -1.139) 1.972 8.262 ( -6.140 6.140 6.140) 10.635 8.262 ( -6.140 6.140 6.140) 10.635 8.824 ( 1.677 -1.677 -1.677) 2.905 8.824 ( 1.677 -1.677 -1.677) 2.905 9.167 ( -3.260 3.260 3.260) 5.646 9.332 ( 29.686 -29.686 -29.686) 51.418 10.562 ( 8.213 -8.213 -8.213) 14.226 10.562 ( 8.213 -8.213 -8.213) 14.226 10.745 ( 0.702 -0.702 -0.702) 1.215 10.745 ( 0.702 -0.702 -0.702) 1.215 12.051 ( 3.079 -3.079 -3.079) 5.333 12.051 ( 3.079 -3.079 -3.079) 5.333 12.146 ( 6.234 -6.234 -6.234) 10.798 12.572 ( 1.642 -1.642 -1.642) 2.843 13.641 ( -1.371 1.371 1.371) 2.375 13.641 ( -1.371 1.371 1.371) 2.375 14.587 ( -12.175 12.175 12.175) 21.088 14.601 ( -1.071 1.071 1.071) 1.855 14.601 ( -1.071 1.071 1.071) 1.855 16.003 ( 1.750 -1.750 -1.750) 3.031 16.003 ( 1.750 -1.750 -1.750) 3.031 16.605 ( 1.089 -1.089 -1.089) 1.886 17.428 ( -4.080 4.080 4.080) 7.066 18.345 ( 2.799 -2.799 -2.799) 4.849 18.824 ( 3.404 -3.404 -3.404) 5.896======================= Grid point 4 (5/35) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.085 ( -6.818 6.818 6.818) 11.810 2.085 ( -6.818 6.818 6.818) 11.810 3.104 ( 6.866 -6.866 -6.866) 11.893 3.104 ( 6.866 -6.866 -6.866) 11.893 4.097 ( -0.749 0.749 0.749) 1.297 4.848 ( 0.347 -0.347 -0.347) 0.600 4.848 ( 0.347 -0.347 -0.347) 0.600 4.954 ( -0.281 0.281 0.281) 0.486 5.015 ( -8.002 8.002 8.002) 13.859 6.469 ( -8.447 8.447 8.447) 14.630 6.469 ( -8.447 8.447 8.447) 14.630 6.748 ( -26.526 26.526 26.526) 45.945 7.120 ( 0.881 -0.881 -0.881) 1.526 7.120 ( 0.881 -0.881 -0.881) 1.526 7.563 ( 0.378 -0.378 -0.378) 0.655 7.726 ( -3.481 3.481 3.481) 6.029 7.726 ( -3.481 3.481 3.481) 6.029 8.215 ( 29.186 -29.186 -29.186) 50.551 8.404 ( -1.693 1.693 1.693) 2.932 8.404 ( -1.693 1.693 1.693) 2.932 8.755 ( 1.519 -1.519 -1.519) 2.631 8.755 ( 1.519 -1.519 -1.519) 2.631 9.250 ( -1.225 1.225 1.225) 2.121 10.333 ( 3.410 -3.410 -3.410) 5.906 10.333 ( 3.410 -3.410 -3.410) 5.906 10.731 ( 0.309 -0.309 -0.309) 0.535 10.731 ( 0.309 -0.309 -0.309) 0.535 11.972 ( 1.177 -1.177 -1.177) 2.038 11.972 ( 1.177 -1.177 -1.177) 2.038 11.978 ( 2.559 -2.559 -2.559) 4.432 12.549 ( 0.108 -0.108 -0.108) 0.188 13.665 ( -0.184 0.184 0.184) 0.319 13.665 ( -0.184 0.184 0.184) 0.319 14.642 ( -0.807 0.807 0.807) 1.398 14.642 ( -0.807 0.807 0.807) 1.398 14.933 ( -5.776 5.776 5.776) 10.004 15.951 ( 0.859 -0.859 -0.859) 1.489 15.951 ( 0.859 -0.859 -0.859) 1.489 16.516 ( 2.332 -2.332 -2.332) 4.040 17.549 ( -1.894 1.894 1.894) 3.280 18.305 ( -0.137 0.137 0.137) 0.237 18.707 ( 2.340 -2.340 -2.340) 4.052======================= Grid point 10 (6/35) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( 0.000 -0.000 37.320) 37.320 0.922 ( 0.000 -0.000 37.320) 37.320 1.563 ( 0.000 -0.000 63.205) 63.205 4.156 ( -0.000 0.000 -20.076) 20.076 4.156 ( -0.000 0.000 -20.076) 20.076 4.335 ( -0.000 0.000 -11.355) 11.355 4.773 ( 0.000 -0.000 11.459) 11.459 4.862 ( 0.000 -0.000 9.110) 9.110 4.862 ( 0.000 -0.000 9.110) 9.110 4.979 ( 0.000 -0.000 9.442) 9.442 5.044 ( 0.000 -0.000 16.189) 16.189 5.044 ( 0.000 -0.000 16.189) 16.189 6.894 ( -0.000 0.000 -2.886) 2.886 7.155 ( 0.000 -0.000 15.988) 15.988 7.201 ( 0.000 -0.000 3.780) 3.780 7.201 ( 0.000 -0.000 3.780) 3.780 7.783 ( 0.000 -0.000 5.929) 5.929 7.783 ( 0.000 -0.000 5.929) 5.929 7.811 ( 0.000 -0.000 6.332) 6.332 8.842 ( 0.000 -0.000 0.377) 0.377 8.889 ( 0.000 -0.000 4.120) 4.120 8.889 ( 0.000 -0.000 4.120) 4.120 10.556 ( -0.000 0.000 -3.817) 3.817 10.629 ( 0.000 -0.000 1.850) 1.850 10.916 ( -0.000 0.000 -4.104) 4.104 11.113 ( -0.000 0.000 -19.146) 19.146 11.113 ( -0.000 0.000 -19.146) 19.146 12.239 ( -0.000 0.000 -12.904) 12.904 12.297 ( -0.000 0.000 -6.263) 6.263 12.877 ( 0.000 -0.000 14.210) 14.210 12.937 ( -0.000 0.000 -20.818) 20.818 13.491 ( 0.000 -0.000 8.800) 8.800 13.491 ( 0.000 -0.000 8.800) 8.800 13.590 ( 0.000 -0.000 9.378) 9.378 14.605 ( -0.000 0.000 -0.991) 0.991 14.605 ( -0.000 0.000 -0.991) 0.991 16.096 ( -0.000 0.000 -1.383) 1.383 16.096 ( -0.000 0.000 -1.383) 1.383 16.300 ( 0.000 -0.000 13.237) 13.237 17.307 ( 0.000 -0.000 0.329) 0.329 18.631 ( -0.000 0.000 -12.130) 12.130 18.917 ( -0.000 0.000 -1.652) 1.652======================= Grid point 11 (7/35) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 1.611 -1.611 35.797) 35.870 1.413 ( -4.117 4.117 32.767) 33.280 2.658 ( -25.966 25.966 48.345) 60.710 3.843 ( 4.740 -4.740 -21.009) 22.052 3.996 ( -3.572 3.572 -18.126) 18.817 4.139 ( 3.171 -3.171 -7.174) 8.460 4.860 ( 1.221 -1.221 11.233) 11.365 4.916 ( 0.996 -0.996 2.626) 2.980 5.018 ( 4.561 -4.561 11.406) 13.103 5.071 ( -7.520 7.520 3.546) 11.210 5.421 ( -8.162 8.162 26.433) 28.844 5.473 ( -10.226 10.226 26.518) 30.205 6.907 ( -4.285 4.285 -5.166) 7.963 7.184 ( 2.023 -2.023 3.644) 4.633 7.249 ( -2.159 2.159 0.360) 3.074 7.372 ( -0.514 0.514 15.245) 15.262 7.776 ( 4.958 -4.958 8.569) 11.072 7.922 ( -3.461 3.461 10.126) 11.247 8.023 ( -5.138 5.138 12.658) 14.596 8.836 ( 0.532 -0.532 -0.079) 0.756 8.932 ( 1.238 -1.238 4.788) 5.098 8.991 ( -3.121 3.121 4.864) 6.568 10.458 ( 11.397 -11.397 -15.806) 22.575 10.660 ( 1.385 -1.385 -5.497) 5.835 10.661 ( -0.129 0.129 0.962) 0.979 10.820 ( 1.798 -1.798 -22.876) 23.017 10.953 ( -0.223 0.223 -16.022) 16.025 12.049 ( -1.797 1.797 -20.026) 20.186 12.187 ( 1.487 -1.487 -8.124) 8.392 12.588 ( 9.337 -9.337 -13.877) 19.155 12.838 ( 11.068 -11.068 13.277) 20.526 13.612 ( -0.355 0.355 9.238) 9.252 13.646 ( 1.683 -1.683 12.033) 12.266 13.907 ( -14.573 14.573 9.615) 22.742 14.591 ( 0.085 -0.085 -0.581) 0.593 14.591 ( 0.104 -0.104 0.208) 0.255 16.064 ( 0.745 -0.745 -2.511) 2.723 16.066 ( 0.583 -0.583 -2.353) 2.494 16.508 ( -3.330 3.330 10.629) 11.625 17.327 ( -0.454 0.454 3.238) 3.301 18.452 ( 0.930 -0.930 -14.443) 14.503 18.892 ( -0.358 0.358 -4.606) 4.634======================= Grid point 12 (8/35) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( -1.221 1.221 30.316) 30.365 1.868 ( -3.725 3.725 26.121) 26.647 3.453 ( 6.963 -6.963 -18.861) 21.277 3.619 ( -8.169 8.169 -0.940) 11.591 3.827 ( -0.846 0.846 12.518) 12.575 4.247 ( -14.928 14.928 6.926) 22.219 4.901 ( 0.913 -0.913 -0.722) 1.479 4.969 ( 2.077 -2.077 12.037) 12.390 5.038 ( 4.589 -4.589 10.120) 12.022 5.342 ( -15.786 15.786 -1.596) 22.381 6.004 ( -10.780 10.780 31.531) 35.023 6.087 ( -10.604 10.604 29.584) 33.168 6.946 ( -4.799 4.799 -6.591) 9.461 7.213 ( -0.444 0.444 3.015) 3.080 7.320 ( -5.751 5.751 -4.413) 9.253 7.557 ( -1.423 1.423 13.219) 13.372 7.772 ( 4.896 -4.896 10.604) 12.664 8.160 ( -5.554 5.554 8.361) 11.472 8.319 ( -4.292 4.292 15.616) 16.754 8.806 ( 1.330 -1.330 -1.576) 2.454 8.928 ( 3.388 -3.388 3.311) 5.824 9.127 ( -3.333 3.333 3.960) 6.157 9.686 ( 26.328 -26.328 -26.195) 45.524 10.430 ( 2.508 -2.508 -22.935) 23.208 10.670 ( -1.144 1.144 -12.817) 12.918 10.721 ( 4.203 -4.203 -1.805) 6.212 10.736 ( -0.725 0.725 1.469) 1.792 11.870 ( -4.404 4.404 -21.727) 22.602 12.048 ( 1.314 -1.314 -8.728) 8.924 12.224 ( 7.546 -7.546 -11.222) 15.486 12.750 ( 9.381 -9.381 13.631) 19.021 13.706 ( 1.116 -1.116 7.336) 7.504 13.722 ( 3.047 -3.047 9.560) 10.486 14.364 ( -12.915 12.915 7.602) 19.783 14.598 ( -0.809 0.809 0.412) 1.216 14.645 ( -2.177 2.177 6.867) 7.525 16.003 ( 1.137 -1.137 -3.327) 3.695 16.011 ( 1.097 -1.097 -3.243) 3.595 16.630 ( 0.380 -0.380 2.002) 2.073 17.430 ( -2.143 2.143 8.327) 8.862 18.269 ( -0.634 0.634 -13.960) 13.989 18.815 ( 1.096 -1.096 -6.568) 6.748======================= Grid point 13 (9/35) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.091 ( -2.469 2.469 25.307) 25.546 2.179 ( -0.519 0.519 13.241) 13.261 3.113 ( 4.937 -4.937 -9.204) 11.552 3.371 ( 11.855 -11.855 -1.793) 16.861 4.035 ( -3.902 3.902 -0.142) 5.521 4.759 ( -9.565 9.565 4.905) 14.389 4.864 ( 0.562 -0.562 -2.061) 2.209 5.044 ( 4.250 -4.250 8.727) 10.597 5.084 ( 1.037 -1.037 15.842) 15.910 5.849 ( -26.564 26.564 -2.062) 37.624 6.518 ( -2.519 2.519 5.799) 6.806 6.692 ( -13.226 13.226 31.980) 37.048 7.045 ( -5.010 5.010 7.926) 10.631 7.226 ( 1.263 -1.263 0.592) 1.882 7.411 ( -6.961 6.961 -6.365) 11.723 7.753 ( -1.378 1.378 9.782) 9.974 7.791 ( 3.113 -3.113 8.156) 9.269 8.331 ( -3.770 3.770 1.192) 5.463 8.542 ( 1.761 -1.761 12.931) 13.169 8.677 ( 30.931 -30.931 -20.616) 48.358 8.752 ( 0.784 -0.784 -0.239) 1.134 8.849 ( 4.985 -4.985 0.859) 7.102 9.229 ( -1.942 1.942 1.833) 3.302 10.176 ( -2.775 2.775 -17.028) 17.475 10.400 ( 5.519 -5.519 -10.084) 12.752 10.728 ( -0.213 0.213 0.192) 0.357 10.764 ( 0.749 -0.749 3.032) 3.212 11.757 ( -7.080 7.080 -18.824) 21.322 11.928 ( -0.300 0.300 -8.490) 8.500 11.979 ( 2.629 -2.629 -8.475) 9.254 12.711 ( 7.172 -7.172 12.471) 16.074 13.732 ( 3.112 -3.112 5.339) 6.919 13.737 ( 2.532 -2.532 5.775) 6.795 14.620 ( -3.569 3.569 4.077) 6.488 14.627 ( -1.059 1.059 -0.340) 1.536 14.887 ( -6.008 6.008 10.312) 13.361 15.944 ( 0.459 -0.459 -2.610) 2.690 15.947 ( 0.613 -0.613 -3.316) 3.428 16.566 ( 3.490 -3.490 -1.493) 5.157 17.579 ( -0.684 0.684 8.016) 8.074 18.175 ( -4.493 4.493 -11.598) 13.225 18.700 ( 1.300 -1.300 -6.113) 6.384======================= Grid point 14 (10/35) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.112 ( 7.478 -7.478 -8.667) 13.673 2.369 ( 4.715 -4.715 19.420) 20.533 3.112 ( -3.843 3.843 10.062) 11.435 3.154 ( 5.735 -5.735 6.762) 10.560 4.069 ( -0.570 0.570 -2.443) 2.573 4.835 ( -0.342 0.342 -1.928) 1.988 4.852 ( 0.138 -0.138 -1.884) 1.894 5.043 ( 4.146 -4.146 7.780) 9.742 5.185 ( 5.251 -5.251 8.514) 11.298 6.348 ( -13.529 13.529 -8.375) 20.886 6.369 ( 4.957 -4.957 -18.926) 20.183 6.818 ( 7.955 -7.955 -18.862) 21.962 7.254 ( 0.243 -0.243 10.549) 10.555 7.382 ( 12.197 -12.197 7.454) 18.790 7.484 ( -3.333 3.333 -3.497) 5.870 7.753 ( -0.089 0.089 1.423) 1.429 7.796 ( 2.782 -2.782 2.485) 4.654 8.127 ( -0.713 0.713 21.451) 21.475 8.440 ( -3.498 3.498 4.856) 6.931 8.535 ( 6.344 -6.344 6.306) 10.966 8.744 ( 2.885 -2.885 -0.605) 4.125 8.805 ( -0.292 0.292 7.371) 7.382 9.256 ( 0.276 -0.276 -0.919) 0.999 10.185 ( -9.615 9.615 -6.220) 14.953 10.220 ( -0.591 0.591 -8.768) 8.807 10.728 ( 0.301 -0.301 0.283) 0.511 10.778 ( 1.625 -1.625 4.211) 4.797 11.775 ( -9.860 9.860 -11.707) 18.207 11.872 ( -3.089 3.089 -7.138) 8.369 11.900 ( -2.494 2.494 -4.596) 5.793 12.693 ( 6.013 -6.013 10.556) 13.555 13.724 ( 1.891 -1.891 4.085) 4.883 13.734 ( 3.003 -3.003 4.944) 6.518 14.623 ( -0.071 0.071 -2.786) 2.787 14.687 ( 1.583 -1.583 2.815) 3.597 15.010 ( 2.787 -2.787 0.739) 4.010 15.919 ( -1.157 1.157 -1.964) 2.556 15.932 ( -1.084 1.084 -0.520) 1.619 16.518 ( -0.024 0.024 2.824) 2.824 17.623 ( 3.051 -3.051 4.011) 5.892 18.172 ( -5.474 5.474 -10.588) 13.116 18.654 ( -2.192 2.192 -1.886) 3.629======================= Grid point 15 (11/35) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.739 ( 10.672 -10.672 -13.506) 20.253 2.254 ( 19.138 -19.138 13.276) 30.146 3.321 ( -7.285 7.285 12.433) 16.147 3.420 ( -8.588 8.588 12.769) 17.623 4.000 ( 2.460 -2.460 -6.952) 7.774 4.626 ( 13.078 -13.078 -16.884) 25.042 4.831 ( -0.799 0.799 -1.668) 2.015 5.030 ( 4.450 -4.450 7.225) 9.581 5.096 ( 9.132 -9.132 12.479) 17.958 5.913 ( 15.715 -15.715 -25.920) 34.143 5.922 ( 9.192 -9.192 -23.789) 27.109 6.659 ( 14.142 -14.142 4.235) 20.443 6.962 ( 5.821 -5.821 -7.544) 11.165 7.282 ( 3.614 -3.614 3.290) 6.078 7.467 ( 0.754 -0.754 -4.899) 5.013 7.634 ( 6.299 -6.299 -2.756) 9.324 7.715 ( 3.777 -3.777 0.754) 5.394 8.390 ( 4.295 -4.295 -0.913) 6.142 8.399 ( 9.832 -9.832 1.842) 14.026 8.730 ( -3.947 3.947 -0.921) 5.657 8.902 ( 0.404 -0.404 7.673) 7.695 9.050 ( -23.980 23.980 34.376) 48.289 9.196 ( 2.358 -2.358 -3.416) 4.774 10.245 ( -10.495 10.495 -8.964) 17.338 10.465 ( -13.374 13.374 4.636) 19.474 10.713 ( 0.338 -0.338 -1.957) 2.014 10.781 ( 2.052 -2.052 3.080) 4.232 11.910 ( -5.850 5.850 -4.476) 9.406 11.952 ( -10.731 10.731 -2.407) 15.365 11.970 ( -6.953 6.953 -1.623) 9.966 12.673 ( 4.857 -4.857 7.999) 10.544 13.705 ( 3.629 -3.629 2.883) 5.887 13.741 ( 1.972 -1.972 5.793) 6.429 14.578 ( 0.203 -0.203 -3.304) 3.317 14.587 ( 5.708 -5.708 -7.388) 10.942 14.822 ( 9.577 -9.577 -0.393) 13.550 15.956 ( -2.710 2.710 -0.098) 3.834 15.976 ( -2.072 2.072 0.846) 3.050 16.605 ( -1.670 1.670 4.343) 4.943 17.530 ( 6.292 -6.292 0.070) 8.898 18.204 ( -6.781 6.781 -6.565) 11.622 18.743 ( -4.814 4.814 0.486) 6.825======================= Grid point 16 (12/35) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( 12.824 -12.824 -10.475) 20.944 1.858 ( 24.444 -24.444 9.419) 35.829 3.435 ( 25.377 -25.377 -17.534) 39.943 3.758 ( -2.704 2.704 13.498) 14.029 3.791 ( -10.990 10.990 8.670) 17.796 4.139 ( 0.515 -0.515 -15.419) 15.436 4.812 ( 0.899 -0.899 -2.225) 2.563 5.000 ( 4.621 -4.621 5.780) 8.724 5.058 ( 7.062 -7.062 11.037) 14.885 5.370 ( 9.748 -9.748 -14.846) 20.260 5.430 ( 9.592 -9.592 -17.153) 21.868 6.071 ( 29.840 -29.840 2.766) 42.291 6.944 ( -3.911 3.911 -5.941) 8.117 7.194 ( 3.990 -3.990 -0.602) 5.675 7.350 ( 3.998 -3.998 -3.197) 6.496 7.460 ( 6.774 -6.774 0.638) 9.601 7.689 ( 0.607 -0.607 2.753) 2.884 8.119 ( 11.571 -11.571 -3.060) 16.647 8.181 ( 9.038 -9.038 -2.895) 13.106 8.800 ( -2.161 2.161 -0.452) 3.089 8.950 ( 2.261 -2.261 5.450) 6.319 9.073 ( 3.554 -3.554 -4.544) 6.776 10.009 ( -23.206 23.206 25.203) 41.380 10.476 ( -17.565 17.565 -11.167) 27.235 10.666 ( 0.158 -0.158 -4.149) 4.155 10.742 ( 2.738 -2.738 1.406) 4.119 10.872 ( -12.514 12.514 6.517) 18.860 12.034 ( -7.105 7.105 -1.604) 10.175 12.099 ( -5.549 5.549 0.687) 7.878 12.290 ( -13.915 13.915 4.585) 20.206 12.657 ( 1.905 -1.905 2.985) 4.022 13.621 ( 4.678 -4.678 -0.048) 6.616 13.751 ( 4.859 -4.859 8.897) 11.241 14.223 ( 11.324 -11.324 -14.636) 21.696 14.555 ( -0.774 0.774 -1.278) 1.682 14.663 ( 4.840 -4.840 2.139) 7.171 16.027 ( -2.510 2.510 0.612) 3.602 16.036 ( -1.948 1.948 0.717) 2.846 16.616 ( 3.990 -3.990 0.083) 5.643 17.378 ( 4.717 -4.717 -0.553) 6.694 18.347 ( -8.510 8.510 -1.310) 12.106 18.857 ( -3.965 3.965 0.030) 5.607======================= Grid point 17 (13/35) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( 16.061 -16.061 0.000) 22.713 1.305 ( 26.422 -26.422 0.000) 37.366 2.348 ( 45.461 -45.461 0.000) 64.292 4.103 ( -9.590 9.590 0.000) 13.562 4.109 ( -8.289 8.289 0.000) 11.723 4.128 ( -11.634 11.634 0.000) 16.452 4.732 ( 3.462 -3.462 0.000) 4.896 4.942 ( 3.316 -3.316 0.000) 4.689 4.970 ( 7.987 -7.987 0.000) 11.295 5.048 ( 8.216 -8.216 0.000) 11.619 5.111 ( 7.727 -7.727 0.000) 10.928 5.422 ( 23.936 -23.936 0.000) 33.850 6.954 ( -0.418 0.418 0.000) 0.591 7.125 ( 1.154 -1.154 0.000) 1.632 7.198 ( 7.199 -7.199 0.000) 10.181 7.312 ( 6.406 -6.406 0.000) 9.059 7.715 ( -0.520 0.520 0.000) 0.736 7.850 ( 7.136 -7.136 0.000) 10.092 7.949 ( 8.077 -8.077 0.000) 11.422 8.827 ( -0.633 0.633 0.000) 0.895 8.929 ( 3.218 -3.218 0.000) 4.551 8.940 ( 3.396 -3.396 0.000) 4.802 10.597 ( -3.724 3.724 0.000) 5.267 10.668 ( -8.348 8.348 0.000) 11.806 10.680 ( 2.621 -2.621 0.000) 3.706 10.841 ( -20.687 20.687 0.000) 29.256 11.174 ( -8.211 8.211 0.000) 11.612 12.195 ( -6.482 6.482 0.000) 9.167 12.233 ( -4.926 4.926 0.000) 6.966 12.626 ( 0.389 -0.389 0.000) 0.550 12.723 ( -16.360 16.360 0.000) 23.137 13.500 ( 4.597 -4.597 0.000) 6.501 13.707 ( 6.468 -6.468 0.000) 9.147 13.784 ( 13.087 -13.087 0.000) 18.508 14.577 ( -1.345 1.345 0.000) 1.902 14.613 ( 0.824 -0.824 0.000) 1.165 16.079 ( -1.461 1.461 0.000) 2.066 16.080 ( -1.297 1.297 0.000) 1.834 16.435 ( 9.391 -9.391 0.000) 13.281 17.312 ( 0.996 -0.996 0.000) 1.408 18.547 ( -7.964 7.964 0.000) 11.263 18.925 ( -1.727 1.727 0.000) 2.442======================= Grid point 20 (14/35) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 0.000 -0.000 31.981) 31.981 1.768 ( 0.000 -0.000 31.981) 31.981 2.996 ( 0.000 -0.000 54.465) 54.465 3.633 ( -0.000 0.000 -22.057) 22.057 3.633 ( -0.000 0.000 -22.057) 22.057 4.126 ( -0.000 0.000 -3.625) 3.625 4.939 ( -0.000 0.000 -1.171) 1.171 4.939 ( -0.000 0.000 -1.171) 1.171 5.170 ( 0.000 -0.000 21.170) 21.170 5.283 ( 0.000 -0.000 15.029) 15.029 5.664 ( 0.000 -0.000 32.523) 32.523 5.664 ( 0.000 -0.000 32.523) 32.523 6.789 ( -0.000 0.000 -5.838) 5.838 7.207 ( -0.000 0.000 -2.964) 2.964 7.207 ( -0.000 0.000 -2.964) 2.964 7.544 ( 0.000 -0.000 13.632) 13.632 8.025 ( 0.000 -0.000 11.013) 11.013 8.073 ( 0.000 -0.000 16.656) 16.656 8.073 ( 0.000 -0.000 16.656) 16.656 8.850 ( 0.000 -0.000 0.090) 0.090 9.018 ( 0.000 -0.000 6.151) 6.151 9.018 ( 0.000 -0.000 6.151) 6.151 10.439 ( -0.000 0.000 -5.888) 5.888 10.512 ( -0.000 0.000 -29.339) 29.339 10.512 ( -0.000 0.000 -29.339) 29.339 10.700 ( 0.000 -0.000 4.205) 4.205 10.806 ( -0.000 0.000 -3.712) 3.712 11.682 ( -0.000 0.000 -31.643) 31.643 12.080 ( -0.000 0.000 -11.514) 11.514 12.472 ( -0.000 0.000 -17.725) 17.725 13.335 ( 0.000 -0.000 22.612) 22.612 13.734 ( 0.000 -0.000 10.503) 10.503 13.734 ( 0.000 -0.000 10.503) 10.503 13.879 ( 0.000 -0.000 14.909) 14.909 14.581 ( -0.000 0.000 -0.910) 0.910 14.581 ( -0.000 0.000 -0.910) 0.910 16.035 ( -0.000 0.000 -3.745) 3.745 16.035 ( -0.000 0.000 -3.745) 3.745 16.591 ( 0.000 -0.000 8.054) 8.054 17.383 ( 0.000 -0.000 7.569) 7.569 18.243 ( -0.000 0.000 -19.719) 19.719 18.825 ( -0.000 0.000 -5.921) 5.921======================= Grid point 21 (15/35) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.131 ( -0.849 0.849 24.620) 24.650 2.153 ( -0.134 0.134 32.054) 32.055 3.334 ( -3.991 3.991 -9.661) 11.188 3.347 ( 2.997 -2.997 -17.765) 18.264 3.904 ( -14.494 14.494 26.385) 33.412 4.099 ( -0.272 0.272 5.558) 5.572 4.895 ( 0.760 -0.760 -3.828) 3.976 4.967 ( -5.059 5.059 -3.711) 8.059 5.358 ( 7.448 -7.448 15.952) 19.116 5.383 ( 4.335 -4.335 23.561) 24.345 6.180 ( -7.533 7.533 35.043) 36.627 6.213 ( -8.840 8.840 32.015) 34.369 6.757 ( -4.007 4.007 -6.173) 8.380 7.183 ( -1.662 1.662 -3.893) 4.548 7.190 ( -1.790 1.790 -1.803) 3.108 7.685 ( -0.884 0.884 8.593) 8.683 8.048 ( 6.319 -6.319 11.951) 14.922 8.250 ( 1.413 -1.413 14.112) 14.252 8.392 ( -5.973 5.973 16.509) 18.545 8.832 ( 1.282 -1.282 -0.526) 1.888 9.059 ( 2.722 -2.722 5.257) 6.516 9.116 ( -1.860 1.860 5.119) 5.755 9.907 ( 17.369 -17.369 -27.741) 37.053 10.139 ( 0.353 -0.353 -29.858) 29.862 10.433 ( -4.214 4.214 -10.819) 12.352 10.765 ( -0.333 0.333 5.318) 5.339 10.770 ( 1.252 -1.252 -0.092) 1.773 11.379 ( -7.038 7.038 -32.054) 33.563 11.928 ( 0.107 -0.107 -12.986) 12.987 12.197 ( 4.425 -4.425 -17.356) 18.449 13.300 ( 16.305 -16.305 20.338) 30.747 13.842 ( 1.273 -1.273 9.446) 9.616 13.975 ( 5.127 -5.127 14.146) 15.896 14.156 ( -13.474 13.474 11.001) 22.003 14.578 ( -0.627 0.627 -0.624) 1.085 14.634 ( -4.316 4.316 3.815) 7.198 15.976 ( 0.563 -0.563 -4.592) 4.661 15.979 ( 0.407 -0.407 -4.842) 4.876 16.659 ( -0.108 0.108 1.746) 1.753 17.519 ( -1.026 1.026 12.522) 12.606 18.011 ( -1.870 1.870 -21.587) 21.748 18.740 ( 0.241 -0.241 -7.921) 7.929======================= Grid point 22 (16/35) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.337 ( 1.848 -1.848 7.916) 8.336 2.507 ( 3.749 -3.749 33.178) 33.599 3.125 ( 2.841 -2.841 -3.356) 5.235 3.339 ( -7.787 7.787 -14.385) 18.117 4.067 ( 3.140 -3.140 9.903) 10.853 4.577 ( -11.729 11.729 9.920) 19.328 4.827 ( 0.185 -0.185 -4.938) 4.945 5.112 ( -10.718 10.718 -3.906) 15.653 5.351 ( 8.336 -8.336 15.224) 19.255 5.597 ( 0.411 -0.411 25.195) 25.201 6.494 ( 0.814 -0.814 -5.417) 5.538 6.819 ( -9.393 9.393 34.240) 36.727 7.052 ( -11.473 11.473 22.265) 27.550 7.200 ( -3.238 3.238 -2.952) 5.448 7.211 ( -0.870 0.870 -2.914) 3.163 7.837 ( -3.797 3.797 8.045) 9.672 8.015 ( 6.541 -6.541 8.335) 12.451 8.290 ( 2.801 -2.801 -1.447) 4.217 8.712 ( -3.092 3.092 15.245) 15.860 8.780 ( 1.519 -1.519 -0.105) 2.151 9.002 ( 6.111 -6.111 2.214) 8.921 9.123 ( 22.181 -22.181 -15.422) 34.955 9.208 ( -1.684 1.684 2.300) 3.311 9.830 ( -3.639 3.639 -25.484) 25.999 10.332 ( 1.114 -1.114 -12.622) 12.720 10.767 ( 1.365 -1.365 4.168) 4.593 10.837 ( 0.460 -0.460 6.708) 6.740 11.243 ( -11.193 11.193 -26.538) 30.900 11.776 ( -0.939 0.939 -13.286) 13.352 11.898 ( 2.667 -2.667 -15.456) 15.909 13.161 ( 13.847 -13.847 17.528) 26.282 13.895 ( 3.004 -3.004 8.109) 9.154 13.928 ( 7.128 -7.128 6.041) 11.753 14.561 ( -8.276 8.276 10.027) 15.411 14.589 ( -1.019 1.019 -1.444) 2.040 14.868 ( -6.504 6.504 9.658) 13.337 15.904 ( 0.422 -0.422 -5.390) 5.423 15.912 ( 0.174 -0.174 -3.895) 3.902 16.634 ( 2.581 -2.581 0.081) 3.651 17.695 ( 0.002 -0.002 11.061) 11.061 17.847 ( -6.081 6.081 -18.641) 20.529 18.628 ( 0.304 -0.304 -8.688) 8.699======================= Grid point 23 (17/35) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.205 ( 7.608 -7.608 -7.428) 13.075 2.777 ( 4.651 -4.651 27.674) 28.445 3.168 ( -1.582 1.582 10.105) 10.349 3.314 ( 0.749 -0.749 -3.063) 3.241 4.088 ( 3.204 -3.204 3.719) 5.862 4.779 ( -0.941 0.941 -4.170) 4.377 4.784 ( -3.577 3.577 -1.678) 5.330 5.319 ( -6.554 6.554 1.078) 9.331 5.333 ( 8.014 -8.014 14.583) 18.469 5.961 ( -9.416 9.416 12.660) 18.374 6.266 ( 5.068 -5.068 -17.711) 19.106 6.900 ( 13.208 -13.208 -13.261) 22.908 7.257 ( -4.472 4.472 -3.352) 7.157 7.475 ( -1.254 1.254 14.806) 14.912 7.521 ( -10.274 10.274 19.684) 24.466 7.865 ( 8.607 -8.607 -1.193) 12.230 7.953 ( 5.555 -5.555 5.721) 9.718 8.269 ( -9.350 9.350 -0.898) 13.254 8.599 ( 15.714 -15.714 9.745) 24.266 8.731 ( 2.640 -2.640 5.345) 6.519 8.881 ( 6.174 -6.174 2.720) 9.145 8.932 ( 0.781 -0.781 11.908) 11.959 9.240 ( -0.374 0.374 -1.370) 1.468 9.763 ( -12.941 12.941 -16.530) 24.661 10.102 ( 3.090 -3.090 -14.792) 15.424 10.777 ( 2.162 -2.162 3.831) 4.902 10.895 ( 2.092 -2.092 7.392) 7.962 11.291 ( -14.370 14.370 -16.877) 26.417 11.674 ( -3.544 3.544 -11.416) 12.467 11.746 ( -3.114 3.114 -9.601) 10.563 13.051 ( 10.970 -10.970 13.258) 20.408 13.837 ( 4.025 -4.025 2.812) 6.349 13.899 ( 4.108 -4.108 6.863) 8.992 14.578 ( -0.379 0.379 -3.385) 3.427 14.770 ( -0.127 0.127 6.615) 6.617 15.069 ( -1.211 1.211 4.762) 5.061 15.849 ( -1.200 1.200 -4.381) 4.698 15.889 ( -1.237 1.237 -1.712) 2.447 16.586 ( 2.263 -2.263 3.875) 5.026 17.731 ( -2.540 2.540 -3.959) 5.346 17.871 ( -3.149 3.149 -4.163) 6.096 18.554 ( -2.325 2.325 -5.631) 6.521======================= Grid point 24 (18/35) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.884 ( 10.873 -10.873 -6.592) 16.730 2.840 ( 13.874 -13.874 14.431) 24.356 3.336 ( -3.117 3.117 5.956) 7.410 3.370 ( -5.568 5.568 7.454) 10.844 3.995 ( 3.803 -3.803 -3.228) 6.272 4.727 ( 6.026 -6.026 -5.051) 9.907 4.775 ( -1.712 1.712 -2.048) 3.170 5.312 ( 7.889 -7.889 13.067) 17.181 5.410 ( 2.730 -2.730 5.934) 7.080 5.871 ( 8.165 -8.165 -18.768) 22.035 6.083 ( 16.664 -16.664 -8.348) 25.002 6.477 ( -8.279 8.279 -7.032) 13.658 7.311 ( -2.015 2.015 -1.808) 3.374 7.465 ( 20.329 -20.329 1.913) 28.814 7.512 ( 3.907 -3.907 2.516) 6.072 7.736 ( 4.423 -4.423 -1.994) 6.565 7.842 ( 6.811 -6.811 1.102) 9.694 8.469 ( 0.644 -0.644 6.299) 6.364 8.596 ( -4.947 4.947 -1.994) 7.275 8.687 ( 8.750 -8.750 4.830) 13.283 9.018 ( -10.273 10.273 24.182) 28.211 9.019 ( 1.003 -1.003 8.627) 8.742 9.192 ( 1.276 -1.276 -4.618) 4.958 9.904 ( -3.521 3.521 -15.722) 16.492 10.058 ( -19.930 19.930 -3.457) 28.397 10.740 ( 2.896 -2.896 0.370) 4.113 10.898 ( 3.590 -3.590 4.178) 6.574 11.526 ( -16.680 16.680 -6.599) 24.495 11.692 ( -6.582 6.582 -5.678) 10.903 11.802 ( -6.568 6.568 -2.564) 9.636 12.938 ( 8.702 -8.702 6.960) 14.139 13.820 ( 0.369 -0.369 2.940) 2.986 13.857 ( 4.945 -4.945 3.791) 7.954 14.540 ( -0.058 0.058 -2.893) 2.894 14.705 ( 7.758 -7.758 -1.426) 11.064 15.029 ( 6.590 -6.590 1.335) 9.415 15.869 ( -3.441 3.441 -1.564) 5.112 15.925 ( -2.381 2.381 -0.082) 3.369 16.629 ( -0.706 0.706 4.543) 4.651 17.716 ( 6.570 -6.570 3.083) 9.790 17.894 ( -9.560 9.560 -9.353) 16.440 18.616 ( -5.340 5.340 -1.037) 7.622======================= Grid point 25 (19/35) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.557 ( 12.430 -12.430 0.000) 17.578 2.485 ( 21.442 -21.442 0.000) 30.323 3.508 ( -4.906 4.906 0.000) 6.939 3.596 ( -9.122 9.122 0.000) 12.900 3.907 ( 0.524 -0.524 0.000) 0.741 4.332 ( 22.335 -22.335 0.000) 31.586 4.800 ( -0.985 0.985 0.000) 1.392 5.219 ( 7.855 -7.855 0.000) 11.109 5.346 ( 6.631 -6.631 0.000) 9.378 5.522 ( 8.778 -8.778 0.000) 12.414 5.530 ( 16.097 -16.097 0.000) 22.765 6.735 ( -10.287 10.287 0.000) 14.548 6.834 ( 30.413 -30.413 0.000) 43.010 7.285 ( 3.251 -3.251 0.000) 4.598 7.426 ( 3.784 -3.784 0.000) 5.352 7.605 ( 5.277 -5.277 0.000) 7.463 7.726 ( 2.495 -2.495 0.000) 3.528 8.366 ( 7.376 -7.376 0.000) 10.431 8.430 ( 13.574 -13.574 0.000) 19.196 8.721 ( -4.557 4.557 0.000) 6.445 9.073 ( 1.573 -1.573 0.000) 2.224 9.084 ( 2.737 -2.737 0.000) 3.870 9.660 ( -23.357 23.357 0.000) 33.032 9.965 ( -11.915 11.915 0.000) 16.850 10.526 ( -18.494 18.494 0.000) 26.154 10.675 ( 2.001 -2.001 0.000) 2.830 10.831 ( 3.637 -3.637 0.000) 5.144 11.838 ( -7.717 7.717 0.000) 10.913 11.906 ( -17.303 17.303 0.000) 24.470 11.953 ( -6.584 6.584 0.000) 9.312 12.798 ( 6.325 -6.325 0.000) 8.945 13.751 ( 5.463 -5.463 0.000) 7.726 13.856 ( -0.424 0.424 0.000) 0.599 14.427 ( 12.428 -12.428 0.000) 17.576 14.528 ( -0.522 0.522 0.000) 0.739 14.843 ( 8.410 -8.410 0.000) 11.893 15.954 ( -3.705 3.705 0.000) 5.240 15.987 ( -2.476 2.476 0.000) 3.502 16.672 ( 0.161 -0.161 0.000) 0.228 17.534 ( 8.061 -8.061 0.000) 11.400 18.098 ( -10.524 10.524 0.000) 14.884 18.744 ( -5.284 5.284 0.000) 7.473======================= Grid point 30 (20/35) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.364 ( 0.000 -0.000 13.286) 13.286 2.364 ( 0.000 -0.000 13.286) 13.286 3.214 ( -0.000 0.000 -7.992) 7.992 3.214 ( -0.000 0.000 -7.992) 7.992 4.093 ( 0.000 -0.000 34.071) 34.071 4.199 ( 0.000 -0.000 8.945) 8.945 4.842 ( -0.000 0.000 -6.249) 6.249 4.842 ( -0.000 0.000 -6.249) 6.249 5.667 ( 0.000 -0.000 16.184) 16.184 5.789 ( 0.000 -0.000 30.538) 30.538 6.503 ( 0.000 -0.000 33.927) 33.927 6.503 ( 0.000 -0.000 33.927) 33.927 6.612 ( -0.000 0.000 -8.870) 8.870 7.139 ( 0.000 -0.000 0.291) 0.291 7.139 ( 0.000 -0.000 0.291) 0.291 7.710 ( -0.000 0.000 -1.707) 1.707 8.314 ( 0.000 -0.000 12.257) 12.257 8.452 ( 0.000 -0.000 11.462) 11.462 8.452 ( 0.000 -0.000 11.462) 11.462 8.835 ( -0.000 0.000 -1.570) 1.570 9.159 ( 0.000 -0.000 4.934) 4.934 9.159 ( 0.000 -0.000 4.934) 4.934 9.770 ( -0.000 0.000 -30.102) 30.102 9.770 ( -0.000 0.000 -30.102) 30.102 10.281 ( -0.000 0.000 -6.427) 6.427 10.806 ( 0.000 -0.000 4.714) 4.714 10.840 ( 0.000 -0.000 7.605) 7.605 10.889 ( -0.000 0.000 -30.729) 30.729 11.759 ( -0.000 0.000 -14.676) 14.676 12.019 ( -0.000 0.000 -20.465) 20.465 13.904 ( 0.000 -0.000 23.284) 23.284 13.973 ( 0.000 -0.000 9.095) 9.095 13.973 ( 0.000 -0.000 9.095) 9.095 14.273 ( 0.000 -0.000 16.107) 16.107 14.560 ( -0.000 0.000 -1.048) 1.048 14.560 ( -0.000 0.000 -1.048) 1.048 15.922 ( -0.000 0.000 -5.178) 5.178 15.922 ( -0.000 0.000 -5.178) 5.178 16.668 ( 0.000 -0.000 0.548) 0.548 17.675 ( 0.000 -0.000 15.136) 15.136 17.706 ( -0.000 0.000 -24.057) 24.057 18.639 ( -0.000 0.000 -9.407) 9.407======================= Grid point 31 (21/35) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.411 ( 1.356 -1.356 -2.587) 3.220 2.657 ( -16.296 16.296 2.334) 23.163 3.133 ( 4.864 -4.864 6.208) 9.266 3.193 ( 1.174 -1.174 6.493) 6.702 4.292 ( 3.164 -3.164 11.652) 12.482 4.490 ( -5.758 5.758 12.057) 14.549 4.760 ( 0.054 -0.054 -6.400) 6.400 4.833 ( -5.998 5.998 -5.488) 10.103 5.754 ( 7.680 -7.680 16.382) 19.656 6.071 ( 7.294 -7.294 31.566) 33.209 6.446 ( 2.974 -2.974 -10.159) 10.996 6.955 ( -8.119 8.119 6.871) 13.381 6.973 ( -10.002 10.002 19.315) 23.940 7.223 ( 1.679 -1.679 14.960) 15.147 7.278 ( -3.375 3.375 24.388) 24.850 7.695 ( -6.152 6.152 -8.555) 12.202 8.278 ( 8.069 -8.069 4.836) 12.393 8.424 ( 7.431 -7.431 -4.438) 11.408 8.710 ( -8.806 8.806 6.890) 14.232 8.801 ( 0.623 -0.623 -2.134) 2.308 9.157 ( 3.975 -3.975 1.974) 5.958 9.210 ( -0.369 0.369 1.859) 1.931 9.328 ( 9.626 -9.626 -14.716) 20.047 9.461 ( -1.097 1.097 -22.074) 22.129 10.223 ( 0.048 -0.048 -5.997) 5.998 10.659 ( -7.890 7.890 -23.934) 26.407 10.893 ( 0.250 -0.250 9.472) 9.478 10.944 ( 0.117 -0.117 9.642) 9.643 11.584 ( -0.510 0.510 -15.000) 15.018 11.736 ( 1.873 -1.873 -20.436) 20.607 13.732 ( 16.231 -16.231 14.339) 27.065 14.053 ( 1.802 -1.802 7.582) 7.999 14.205 ( 10.454 -10.454 3.662) 15.231 14.465 ( -11.582 11.582 14.099) 21.612 14.551 ( -0.488 0.488 -1.777) 1.906 14.767 ( -9.967 9.967 5.537) 15.144 15.853 ( 0.711 -0.711 -4.851) 4.954 15.863 ( -0.047 0.047 -4.144) 4.145 16.687 ( 0.265 -0.265 3.325) 3.346 17.452 ( -3.284 3.284 -23.610) 24.063 17.868 ( -0.334 0.334 15.126) 15.133 18.514 ( 0.075 -0.075 -10.754) 10.755======================= Grid point 32 (22/35) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.279 ( 4.776 -4.776 -5.191) 8.519 3.063 ( -14.256 14.256 -6.500) 21.183 3.168 ( 2.611 -2.611 17.596) 17.979 3.267 ( 0.508 -0.508 7.363) 7.397 4.272 ( 6.472 -6.472 3.430) 9.775 4.683 ( -4.870 4.870 3.698) 7.818 4.705 ( -0.890 0.890 -3.801) 4.004 4.980 ( -11.168 11.168 -6.104) 16.933 5.737 ( 9.393 -9.393 15.703) 20.568 6.195 ( 5.266 -5.266 -14.679) 16.460 6.222 ( 6.890 -6.890 21.398) 23.512 7.038 ( 7.416 -7.416 -9.840) 14.381 7.099 ( -5.207 5.207 -1.886) 7.601 7.577 ( -5.023 5.023 25.429) 26.402 7.674 ( 0.674 -0.674 18.553) 18.577 7.890 ( -13.876 13.876 -2.438) 19.775 8.067 ( 7.829 -7.829 -12.887) 16.991 8.145 ( 4.650 -4.650 2.114) 6.907 8.794 ( -1.266 1.266 2.526) 3.096 9.008 ( -9.458 9.458 6.147) 14.721 9.011 ( 9.313 -9.313 3.375) 13.596 9.059 ( 7.427 -7.427 0.342) 10.508 9.209 ( -0.425 0.425 -3.319) 3.373 9.294 ( -2.899 2.899 -13.753) 14.351 10.059 ( 6.044 -6.044 -8.892) 12.334 10.720 ( -14.218 14.218 -10.186) 22.540 10.964 ( 4.007 -4.007 7.034) 9.033 11.049 ( 1.893 -1.893 9.795) 10.154 11.448 ( -2.984 2.984 -12.437) 13.133 11.527 ( -3.523 3.523 -12.846) 13.779 13.502 ( 14.626 -14.626 8.888) 22.513 13.994 ( 7.706 -7.706 0.248) 10.901 14.067 ( 3.360 -3.360 4.963) 6.870 14.533 ( -0.228 0.228 -2.377) 2.398 14.806 ( -4.723 4.723 7.726) 10.213 15.029 ( -6.687 6.687 2.843) 9.874 15.784 ( 0.355 -0.355 -3.528) 3.564 15.839 ( -1.022 1.022 -1.753) 2.272 16.715 ( 3.145 -3.145 6.388) 7.783 17.349 ( -9.572 9.572 -16.347) 21.224 18.010 ( 2.961 -2.961 10.458) 11.265 18.409 ( -2.497 2.497 -8.482) 9.187======================= Grid point 33 (23/35) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.083 ( 8.567 -8.567 0.000) 12.115 3.162 ( 2.846 -2.846 0.000) 4.025 3.290 ( -1.946 1.946 0.000) 2.753 3.328 ( -1.916 1.916 0.000) 2.710 4.114 ( 6.862 -6.862 0.000) 9.704 4.716 ( -1.778 1.778 0.000) 2.514 4.775 ( -0.192 0.192 0.000) 0.272 5.266 ( -13.950 13.950 0.000) 19.728 5.638 ( 9.364 -9.364 0.000) 13.243 5.914 ( 7.161 -7.161 0.000) 10.127 6.258 ( -0.285 0.285 0.000) 0.403 6.597 ( 20.617 -20.617 0.000) 29.157 7.208 ( -4.801 4.801 0.000) 6.790 7.654 ( 5.683 -5.683 0.000) 8.037 7.761 ( 3.643 -3.643 0.000) 5.152 7.824 ( 3.902 -3.902 0.000) 5.518 8.037 ( 7.217 -7.217 0.000) 10.207 8.284 ( -14.896 14.896 0.000) 21.066 8.753 ( 12.807 -12.807 0.000) 18.112 8.856 ( 1.383 -1.383 0.000) 1.957 9.011 ( -2.104 2.104 0.000) 2.976 9.141 ( 3.136 -3.136 0.000) 4.434 9.166 ( 0.693 -0.693 0.000) 0.980 9.502 ( -21.844 21.844 0.000) 30.892 9.824 ( 5.679 -5.679 0.000) 8.032 10.856 ( 5.889 -5.889 0.000) 8.329 11.029 ( 4.350 -4.350 0.000) 6.152 11.060 ( -17.474 17.474 0.000) 24.712 11.489 ( -6.414 6.414 0.000) 9.071 11.608 ( -7.414 7.414 0.000) 10.485 13.234 ( 12.014 -12.014 0.000) 16.990 13.868 ( 3.017 -3.017 0.000) 4.266 14.002 ( 4.625 -4.625 0.000) 6.540 14.518 ( -0.052 0.052 0.000) 0.074 14.855 ( 3.678 -3.678 0.000) 5.201 15.130 ( 0.218 -0.218 0.000) 0.309 15.781 ( -2.236 2.236 0.000) 3.163 15.868 ( -2.078 2.078 0.000) 2.939 16.679 ( 2.338 -2.338 0.000) 3.306 17.533 ( -12.639 12.639 0.000) 17.875 17.933 ( 7.333 -7.333 0.000) 10.370 18.471 ( -5.582 5.582 0.000) 7.894======================= Grid point 40 (24/35) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( -0.000 0.000 -4.856) 4.856 2.371 ( -0.000 0.000 -4.856) 4.856 3.303 ( 0.000 -0.000 7.379) 7.379 3.303 ( 0.000 -0.000 7.379) 7.379 4.465 ( 0.000 -0.000 10.501) 10.501 4.562 ( 0.000 -0.000 5.457) 5.457 4.689 ( -0.000 0.000 -4.749) 4.749 4.689 ( -0.000 0.000 -4.749) 4.749 6.041 ( 0.000 -0.000 14.600) 14.600 6.361 ( -0.000 0.000 -11.892) 11.892 6.622 ( 0.000 -0.000 36.477) 36.477 6.903 ( 0.000 -0.000 1.467) 1.467 6.903 ( 0.000 -0.000 1.467) 1.467 7.395 ( -0.000 0.000 -24.500) 24.500 7.595 ( 0.000 -0.000 34.478) 34.478 7.595 ( 0.000 -0.000 34.478) 34.478 8.368 ( -0.000 0.000 -22.645) 22.645 8.368 ( -0.000 0.000 -22.645) 22.645 8.583 ( 0.000 -0.000 9.540) 9.540 8.759 ( -0.000 0.000 -5.059) 5.059 9.213 ( -0.000 0.000 -1.111) 1.111 9.213 ( -0.000 0.000 -1.111) 1.111 9.304 ( -0.000 0.000 -4.085) 4.085 9.304 ( -0.000 0.000 -4.085) 4.085 10.184 ( -0.000 0.000 -0.382) 0.382 10.332 ( -0.000 0.000 -14.161) 14.161 11.049 ( 0.000 -0.000 15.224) 15.224 11.074 ( 0.000 -0.000 11.781) 11.781 11.398 ( -0.000 0.000 -14.763) 14.763 11.504 ( -0.000 0.000 -21.348) 21.348 14.151 ( 0.000 -0.000 4.771) 4.771 14.151 ( 0.000 -0.000 4.771) 4.771 14.384 ( 0.000 -0.000 14.840) 14.840 14.525 ( -0.000 0.000 -1.438) 1.438 14.525 ( -0.000 0.000 -1.438) 1.438 14.536 ( 0.000 -0.000 3.210) 3.210 15.819 ( -0.000 0.000 -2.633) 2.633 15.819 ( -0.000 0.000 -2.633) 2.633 16.755 ( 0.000 -0.000 9.109) 9.109 17.138 ( -0.000 0.000 -21.503) 21.503 18.046 ( 0.000 -0.000 14.874) 14.874 18.376 ( -0.000 0.000 -12.384) 12.384======================= Grid point 41 (25/35) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.321 ( 1.653 -1.653 0.000) 2.337 2.587 ( -17.993 17.993 0.000) 25.447 3.323 ( 1.998 -1.998 0.000) 2.825 3.337 ( 1.021 -1.021 0.000) 1.444 4.452 ( 6.426 -6.426 0.000) 9.087 4.616 ( -3.983 3.983 0.000) 5.632 4.663 ( -0.405 0.405 0.000) 0.572 4.748 ( -5.288 5.288 0.000) 7.479 6.096 ( 8.191 -8.191 0.000) 11.584 6.172 ( 3.042 -3.042 0.000) 4.302 6.624 ( 12.372 -12.372 0.000) 17.497 6.971 ( -4.356 4.356 0.000) 6.160 7.047 ( 0.456 -0.456 0.000) 0.644 7.404 ( -18.386 18.386 0.000) 26.001 7.913 ( 4.683 -4.683 0.000) 6.623 7.921 ( 4.235 -4.235 0.000) 5.990 8.015 ( 2.946 -2.946 0.000) 4.166 8.117 ( -3.888 3.888 0.000) 5.499 8.731 ( -3.380 3.380 0.000) 4.779 8.752 ( -6.285 6.285 0.000) 8.888 9.153 ( 3.893 -3.893 0.000) 5.506 9.195 ( 0.668 -0.668 0.000) 0.945 9.232 ( 4.833 -4.833 0.000) 6.834 9.275 ( 1.269 -1.269 0.000) 1.795 10.156 ( 4.711 -4.711 0.000) 6.662 10.340 ( -9.949 9.949 0.000) 14.071 11.186 ( 5.559 -5.559 0.000) 7.861 11.200 ( 2.138 -2.138 0.000) 3.024 11.259 ( -2.675 2.675 0.000) 3.783 11.308 ( -3.989 3.989 0.000) 5.641 13.927 ( 15.115 -15.115 0.000) 21.375 14.161 ( 1.714 -1.714 0.000) 2.424 14.222 ( 11.184 -11.184 0.000) 15.816 14.516 ( -0.042 0.042 0.000) 0.059 14.696 ( -9.083 9.083 0.000) 12.845 14.813 ( -11.500 11.500 0.000) 16.264 15.786 ( 1.197 -1.197 0.000) 1.692 15.808 ( -0.466 0.466 0.000) 0.659 16.866 ( 3.300 -3.300 0.000) 4.667 17.000 ( -7.308 7.308 0.000) 10.336 18.184 ( 2.786 -2.786 0.000) 3.940 18.253 ( -2.808 2.808 0.000) 3.972======================= Grid point 104 (26/35) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.587 ( 0.000 -10.965 35.165) 36.835 1.994 ( 0.000 17.102 28.269) 33.040 3.305 ( 0.000 20.307 19.188) 27.939 3.673 ( -0.000 1.567 -19.709) 19.772 3.837 ( 0.000 14.254 2.098) 14.408 4.027 ( -0.000 -7.214 -0.573) 7.237 4.913 ( 0.000 -5.504 8.320) 9.976 5.013 ( 0.000 8.441 -2.808) 8.895 5.067 ( 0.000 -0.115 5.442) 5.443 5.301 ( 0.000 5.847 16.261) 17.280 5.608 ( 0.000 -4.475 29.640) 29.976 6.115 ( 0.000 27.606 32.453) 42.606 6.847 ( -0.000 1.554 -6.975) 7.146 7.202 ( 0.000 1.288 1.824) 2.232 7.262 ( 0.000 5.007 -2.903) 5.787 7.565 ( 0.000 1.324 12.610) 12.679 7.823 ( 0.000 -8.605 9.647) 12.927 8.152 ( 0.000 7.420 15.784) 17.441 8.211 ( 0.000 5.809 13.589) 14.778 8.815 ( -0.000 -2.864 -0.453) 2.899 9.033 ( 0.000 1.341 5.028) 5.203 9.035 ( 0.000 1.334 4.199) 4.406 10.221 ( -0.000 -20.808 -28.792) 35.524 10.255 ( -0.000 -11.539 -19.345) 22.525 10.605 ( -0.000 3.987 -6.286) 7.444 10.735 ( 0.000 3.025 1.354) 3.314 10.815 ( -0.000 -2.893 -11.059) 11.431 11.793 ( -0.000 6.078 -26.338) 27.030 12.059 ( -0.000 -2.173 -10.168) 10.398 12.318 ( -0.000 -12.507 -15.361) 19.809 12.919 ( 0.000 -16.748 18.745) 25.137 13.706 ( 0.000 -1.003 11.260) 11.305 13.871 ( 0.000 -0.650 6.943) 6.973 14.088 ( 0.000 16.175 12.762) 20.604 14.556 ( -0.000 -1.548 -0.441) 1.610 14.661 ( 0.000 6.115 3.568) 7.080 16.017 ( -0.000 -1.579 -3.802) 4.117 16.025 ( -0.000 -0.884 -3.442) 3.554 16.633 ( 0.000 2.642 4.935) 5.598 17.409 ( 0.000 2.611 8.262) 8.665 18.241 ( -0.000 -1.773 -17.137) 17.228 18.820 ( -0.000 -1.068 -6.440) 6.528======================= Grid point 105 (27/35) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.900 ( -5.468 -10.213 31.838) 33.880 2.434 ( 11.077 16.690 20.337) 28.545 3.315 ( 7.733 2.086 -14.489) 16.555 3.502 ( -2.288 0.742 -12.607) 12.835 3.969 ( 1.703 -1.382 7.195) 7.522 4.427 ( -13.237 17.982 17.687) 28.485 4.917 ( 0.874 -5.435 4.304) 6.988 5.034 ( 3.955 4.375 0.656) 5.934 5.236 ( -6.952 11.293 0.714) 13.281 5.521 ( 9.457 10.678 19.707) 24.327 6.050 ( -20.952 -6.834 28.409) 35.955 6.700 ( 3.255 3.285 2.362) 5.193 6.894 ( -5.764 18.461 21.482) 28.905 7.277 ( -0.237 4.984 2.145) 5.431 7.298 ( -1.115 8.635 -5.750) 10.434 7.718 ( -0.726 0.997 11.628) 11.693 7.834 ( 0.396 -7.653 8.712) 11.603 8.364 ( 4.945 9.028 8.077) 13.084 8.494 ( -4.682 3.126 13.926) 15.021 8.749 ( -0.002 -5.695 -1.809) 5.976 9.013 ( 7.077 -0.653 2.591) 7.565 9.155 ( -4.338 1.545 3.053) 5.525 9.425 ( 26.752 -20.473 -22.335) 40.419 10.010 ( -12.135 -6.760 -21.606) 25.687 10.457 ( 0.214 -7.590 -16.238) 17.926 10.705 ( -0.820 -1.122 2.339) 2.721 10.818 ( 2.321 3.148 4.312) 5.821 11.583 ( -5.264 6.903 -26.418) 27.808 11.899 ( -1.166 -3.455 -11.969) 12.512 11.993 ( -0.327 -11.607 -11.474) 16.325 12.929 ( 7.233 -9.107 16.742) 20.385 13.816 ( 2.764 -0.868 10.447) 10.842 13.850 ( 5.212 -3.362 3.177) 6.968 14.471 ( -7.154 10.941 9.500) 16.160 14.559 ( -3.125 -0.699 1.065) 3.374 14.828 ( 0.484 9.363 8.387) 12.580 15.941 ( -0.176 -2.294 -4.473) 5.030 15.965 ( 0.441 -0.950 -4.005) 4.140 16.655 ( 2.838 -0.707 -0.289) 2.939 17.577 ( 0.201 4.103 11.326) 12.048 18.033 ( -4.885 -1.598 -17.252) 18.001 18.712 ( -0.024 -2.462 -7.578) 7.968======================= Grid point 106 (28/35) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.218 ( -5.398 -7.018 24.734) 26.271 2.553 ( 18.079 9.244 2.073) 20.410 3.180 ( 6.962 5.776 3.567) 9.724 3.343 ( 5.576 -6.400 -2.619) 8.883 4.048 ( -0.273 0.775 4.267) 4.345 4.767 ( -5.904 3.790 0.297) 7.022 4.890 ( 1.342 -1.977 1.746) 2.959 5.059 ( 1.450 1.901 1.751) 2.964 5.404 ( 6.644 4.816 8.949) 12.142 5.917 ( -11.466 20.603 7.268) 24.673 6.302 ( -7.091 -12.940 -10.300) 17.995 6.787 ( -14.957 -6.049 17.839) 24.053 7.330 ( 5.903 4.019 3.029) 7.758 7.344 ( -2.401 8.283 -5.506) 10.232 7.463 ( 1.290 14.936 18.636) 23.917 7.835 ( 2.182 -1.240 3.758) 4.519 7.868 ( 1.055 -2.149 8.815) 9.134 8.420 ( 5.157 6.161 -4.008) 8.979 8.503 ( 15.463 -12.625 0.291) 19.965 8.656 ( 2.292 -5.985 1.389) 6.558 8.860 ( 11.180 -1.250 8.533) 14.120 8.924 ( 9.396 -0.561 2.213) 9.670 9.235 ( -2.303 0.673 0.563) 2.464 9.890 ( -13.587 1.689 -19.310) 23.671 10.198 ( -2.890 -9.361 -7.342) 12.243 10.735 ( 0.689 0.261 1.845) 1.987 10.862 ( 4.830 1.415 5.400) 7.382 11.467 ( -12.857 3.686 -21.162) 25.034 11.733 ( -6.623 -4.505 -11.522) 14.032 11.824 ( -3.962 -2.640 -7.802) 9.140 12.934 ( 11.412 -2.590 14.383) 18.542 13.790 ( 3.023 -1.986 1.811) 4.045 13.866 ( 6.590 -0.268 8.553) 10.801 14.580 ( -3.478 -0.360 -0.896) 3.610 14.723 ( 0.537 4.283 6.352) 7.680 15.025 ( -0.256 4.873 6.257) 7.935 15.880 ( -2.027 -1.259 -3.543) 4.271 15.910 ( -0.495 -0.377 -3.030) 3.093 16.581 ( 4.926 -1.450 0.877) 5.210 17.710 ( 3.446 1.382 6.804) 7.751 17.942 ( -11.529 0.381 -13.153) 17.495 18.605 ( -1.800 -1.677 -6.190) 6.661======================= Grid point 114 (29/35) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( 0.000 -5.436 29.799) 30.291 2.539 ( 0.000 12.941 12.821) 18.217 3.085 ( -0.000 0.974 -15.871) 15.900 3.290 ( -0.000 5.113 -7.844) 9.363 4.147 ( 0.000 -3.838 10.135) 10.838 4.360 ( 0.000 15.577 19.914) 25.283 4.884 ( -0.000 5.328 -7.249) 8.996 4.929 ( 0.000 6.580 -4.146) 7.778 5.367 ( -0.000 -17.864 17.098) 24.728 5.835 ( 0.000 7.325 26.947) 27.925 6.317 ( 0.000 -11.413 17.769) 21.118 6.722 ( 0.000 1.817 6.033) 6.301 6.918 ( 0.000 25.064 31.570) 40.310 7.149 ( -0.000 2.404 -5.222) 5.749 7.232 ( 0.000 7.021 3.850) 8.007 7.773 ( 0.000 4.619 2.467) 5.237 8.075 ( -0.000 -12.823 8.665) 15.476 8.464 ( 0.000 2.133 6.783) 7.111 8.563 ( 0.000 3.234 14.052) 14.419 8.798 ( -0.000 -3.885 -1.074) 4.031 9.125 ( 0.000 -2.008 2.948) 3.567 9.149 ( 0.000 -0.595 3.972) 4.016 9.565 ( -0.000 -13.579 -22.515) 26.293 9.671 ( -0.000 -5.686 -27.224) 27.811 10.323 ( -0.000 0.480 -9.942) 9.953 10.775 ( 0.000 -2.848 5.324) 6.038 10.867 ( 0.000 2.604 7.206) 7.662 11.072 ( -0.000 11.610 -30.468) 32.605 11.756 ( -0.000 -1.049 -14.524) 14.562 11.928 ( -0.000 -7.006 -17.804) 19.133 13.386 ( -0.000 -19.940 18.474) 27.183 13.953 ( 0.000 -2.298 6.049) 6.471 14.052 ( -0.000 -9.884 9.449) 13.674 14.402 ( 0.000 14.533 12.237) 18.999 14.552 ( 0.000 0.024 0.649) 0.649 14.790 ( 0.000 11.882 6.579) 13.582 15.904 ( -0.000 -1.565 -5.172) 5.404 15.919 ( -0.000 -0.319 -5.023) 5.033 16.675 ( 0.000 0.299 0.590) 0.661 17.700 ( 0.000 2.107 14.493) 14.645 17.748 ( -0.000 2.178 -22.975) 23.078 18.629 ( -0.000 -0.989 -9.334) 9.386======================= Grid point 115 (30/35) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.553 ( 17.946 8.812 2.979) 20.213 2.740 ( -2.155 -12.332 21.758) 25.102 3.106 ( -13.917 10.381 -7.000) 18.720 3.303 ( 3.853 5.547 2.086) 7.069 4.210 ( 5.343 -3.104 11.403) 12.970 4.643 ( -5.243 5.696 0.971) 7.802 4.845 ( 4.381 8.010 -5.800) 10.817 5.040 ( -9.435 6.261 -3.891) 11.973 5.390 ( -3.153 -10.752 13.787) 17.766 6.074 ( 11.119 -3.675 10.338) 15.621 6.283 ( -0.491 -2.491 2.950) 3.892 6.993 ( -8.055 -11.897 22.285) 26.515 7.131 ( -3.081 10.086 -4.969) 11.658 7.356 ( 2.634 12.065 7.204) 14.297 7.555 ( 2.665 13.920 23.039) 27.049 7.907 ( -6.324 7.700 2.386) 10.245 7.973 ( 1.413 -11.512 1.280) 11.669 8.364 ( 12.502 1.606 -9.134) 15.567 8.729 ( -0.035 -6.307 0.993) 6.385 8.784 ( -4.213 -4.104 10.837) 12.330 9.061 ( 6.246 -2.734 0.961) 6.886 9.122 ( 12.191 -2.928 -1.963) 12.690 9.212 ( -0.459 -0.598 0.514) 0.912 9.450 ( -11.339 -0.442 -21.778) 24.557 10.189 ( 2.566 -4.258 -6.249) 7.985 10.807 ( 1.367 -1.485 3.605) 4.131 10.942 ( -8.692 8.434 -15.356) 19.558 10.989 ( 0.943 3.432 4.435) 5.686 11.555 ( -3.984 -4.367 -15.685) 16.762 11.680 ( -2.175 -1.663 -14.136) 14.399 13.338 ( 9.169 -12.032 15.569) 21.708 13.879 ( 0.217 -8.369 -1.103) 8.444 14.078 ( 7.302 -1.333 10.315) 12.708 14.527 ( -3.445 -0.510 -2.107) 4.071 14.746 ( -1.154 8.390 10.798) 13.723 15.010 ( -2.104 7.994 5.134) 9.731 15.827 ( -0.514 -1.355 -4.462) 4.692 15.861 ( -0.759 -0.134 -3.887) 3.963 16.680 ( 4.079 -0.268 4.342) 5.963 17.546 ( -7.570 2.840 -21.078) 22.575 17.888 ( 1.662 1.479 12.826) 13.017 18.505 ( -1.384 -0.881 -9.501) 9.642======================= Grid point 116 (31/35) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.362 ( 25.646 10.394 -4.681) 28.065 2.905 ( -5.893 -13.170 20.566) 25.123 3.247 ( -5.801 -0.393 -3.649) 6.864 3.349 ( 2.661 2.464 3.165) 4.813 4.178 ( 10.722 -1.133 3.632) 11.377 4.723 ( -4.095 -0.134 -1.571) 4.388 4.842 ( 4.711 8.351 -2.542) 9.919 5.152 ( -11.219 -7.258 1.937) 13.502 5.487 ( -1.779 -3.570 3.198) 5.113 5.877 ( -9.667 -5.101 -12.750) 16.794 6.360 ( 19.310 3.103 19.228) 27.427 6.811 ( 17.365 -3.275 -14.760) 23.024 7.322 ( 1.103 5.192 3.916) 6.596 7.477 ( 2.484 -6.576 1.324) 7.153 7.714 ( 0.062 -2.730 5.712) 6.331 7.925 ( 6.143 1.765 3.939) 7.508 8.004 ( 6.022 -6.189 2.190) 8.909 8.306 ( -10.526 12.269 -1.444) 16.230 8.679 ( 0.306 -7.919 7.904) 11.193 8.772 ( 11.080 -5.915 4.194) 13.242 8.994 ( 1.680 1.883 6.973) 7.415 9.122 ( 7.378 0.585 7.786) 10.742 9.205 ( -0.862 -0.242 -3.082) 3.209 9.431 ( -22.664 3.524 -15.043) 27.430 10.034 ( 7.144 5.126 -6.309) 10.822 10.819 ( 2.645 -3.083 4.730) 6.234 11.023 ( 5.269 -1.022 4.600) 7.069 11.037 ( -18.047 5.527 -10.431) 21.565 11.463 ( -11.636 0.555 -8.687) 14.532 11.628 ( -8.197 3.489 -6.390) 10.964 13.245 ( 14.386 -4.491 8.726) 17.414 13.806 ( -2.128 -3.062 -0.369) 3.747 14.063 ( 10.697 0.164 6.127) 12.328 14.523 ( -2.073 -0.305 -2.848) 3.536 14.862 ( 5.409 -1.076 3.590) 6.580 15.113 ( 0.150 -0.338 1.635) 1.676 15.795 ( -2.273 1.146 -2.735) 3.737 15.856 ( -3.082 0.416 -1.184) 3.327 16.677 ( 5.644 -0.275 5.576) 7.939 17.532 ( -16.299 4.440 -11.779) 20.594 17.939 ( 8.483 -2.669 5.185) 10.294 18.468 ( -6.591 2.117 -4.169) 8.081======================= Grid point 117 (32/35) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.120 ( 30.341 10.667 -0.000) 32.161 2.895 ( 8.415 -14.954 0.000) 17.159 3.255 ( -12.835 -6.112 0.000) 14.216 3.377 ( -4.396 -0.725 0.000) 4.455 4.060 ( 11.187 1.966 -0.000) 11.358 4.666 ( 4.706 -8.647 0.000) 9.844 4.875 ( 5.881 10.361 -0.000) 11.913 5.165 ( -11.137 -16.584 0.000) 19.976 5.323 ( 2.201 -13.755 0.000) 13.930 5.985 ( 7.238 14.801 -0.000) 16.476 6.121 ( 28.493 -16.525 -0.000) 32.938 6.545 ( 6.268 14.198 -0.000) 15.520 7.348 ( 5.131 0.811 -0.000) 5.195 7.356 ( -6.308 -13.336 0.000) 14.752 7.496 ( 22.224 -18.777 -0.000) 29.094 7.842 ( 10.091 0.174 -0.000) 10.093 7.875 ( 5.791 -0.839 -0.000) 5.852 8.575 ( -7.747 3.092 0.000) 8.341 8.590 ( 11.809 -0.973 -0.000) 11.849 8.665 ( 1.853 -2.975 0.000) 3.505 9.097 ( -0.131 0.391 -0.000) 0.413 9.146 ( 1.856 -0.579 -0.000) 1.944 9.240 ( -7.254 12.075 -0.000) 14.087 9.607 ( -20.676 -1.173 0.000) 20.709 10.134 ( -7.521 17.065 -0.000) 18.649 10.753 ( 4.755 -2.109 -0.000) 5.202 10.943 ( 6.611 -3.387 -0.000) 7.428 11.282 ( -26.933 -2.242 0.000) 27.026 11.634 ( -13.992 8.481 0.000) 16.362 11.765 ( -9.826 5.459 0.000) 11.241 13.100 ( 16.073 2.616 -0.000) 16.284 13.836 ( -1.511 2.954 -0.000) 3.319 13.968 ( 11.379 0.188 -0.000) 11.380 14.518 ( -0.713 0.130 0.000) 0.725 14.707 ( 10.820 -8.644 -0.000) 13.849 15.031 ( 6.164 -7.550 0.000) 9.746 15.849 ( -4.529 2.867 0.000) 5.360 15.905 ( -4.136 0.960 0.000) 4.246 16.671 ( 1.352 0.533 -0.000) 1.453 17.738 ( -18.797 4.086 0.000) 19.236 17.783 ( 11.928 -4.897 -0.000) 12.894 18.579 ( -8.182 3.304 0.000) 8.824======================= Grid point 124 (33/35) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.571 ( -0.000 13.851 -2.998) 14.172 2.620 ( 0.000 17.068 -6.960) 18.432 3.154 ( -0.000 -10.961 16.467) 19.781 3.327 ( -0.000 1.628 2.753) 3.198 4.426 ( -0.000 -2.447 9.890) 10.188 4.552 ( 0.000 1.532 -1.471) 2.124 4.738 ( 0.000 4.896 -1.930) 5.262 4.821 ( 0.000 7.969 -4.892) 9.351 5.795 ( 0.000 -19.649 17.578) 26.364 6.189 ( 0.000 -15.357 -14.505) 21.124 6.503 ( -0.000 3.183 25.300) 25.500 6.921 ( -0.000 4.402 -9.181) 10.181 7.278 ( -0.000 19.073 8.836) 21.021 7.405 ( -0.000 -7.569 24.037) 25.201 7.648 ( -0.000 11.375 -6.338) 13.021 7.742 ( 0.000 8.111 26.181) 27.408 8.105 ( -0.000 -13.367 -9.137) 16.191 8.347 ( -0.000 -1.953 -15.904) 16.024 8.767 ( -0.000 -0.346 -1.149) 1.200 8.773 ( -0.000 8.458 0.518) 8.474 9.124 ( -0.000 -7.227 -4.305) 8.412 9.153 ( -0.000 -4.700 -1.188) 4.848 9.258 ( 0.000 -1.618 -1.336) 2.099 9.270 ( -0.000 -1.710 -3.109) 3.548 10.213 ( 0.000 1.443 1.591) 2.148 10.451 ( -0.000 8.594 -18.809) 20.680 11.005 ( -0.000 -3.786 13.547) 14.066 11.107 ( -0.000 2.804 12.741) 13.046 11.381 ( -0.000 -3.202 -16.270) 16.582 11.481 ( -0.000 -0.356 -18.089) 18.092 13.765 ( -0.000 -17.948 12.482) 21.862 13.969 ( -0.000 -12.995 -4.122) 13.633 14.290 ( -0.000 -3.353 8.990) 9.595 14.457 ( -0.000 0.136 -4.409) 4.411 14.751 ( 0.000 12.069 10.841) 16.223 14.896 ( 0.000 12.353 -0.051) 12.353 15.803 ( -0.000 -1.204 -2.364) 2.653 15.812 ( -0.000 -0.421 -3.018) 3.047 16.783 ( -0.000 1.982 10.488) 10.673 17.190 ( -0.000 3.408 -21.811) 22.076 18.054 ( 0.000 0.684 14.287) 14.303 18.372 ( -0.000 -0.354 -12.003) 12.008======================= Grid point 125 (34/35) =======================q-point: (-0.33 -0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.480 ( 21.751 12.288 -0.000) 24.982 2.967 ( -15.634 7.795 0.000) 17.470 3.242 ( -0.569 -5.049 0.000) 5.081 3.293 ( -3.719 -0.269 0.000) 3.729 4.363 ( 12.423 -0.989 -0.000) 12.462 4.631 ( -8.358 1.113 0.000) 8.432 4.789 ( 3.813 6.810 -0.000) 7.805 4.936 ( -9.413 9.927 -0.000) 13.680 5.744 ( 1.097 -18.946 0.000) 18.978 5.812 ( -6.057 -19.510 0.000) 20.429 6.655 ( 18.083 11.213 -0.000) 21.278 6.868 ( -0.163 -2.800 0.000) 2.805 7.375 ( 18.259 13.513 -0.000) 22.716 7.630 ( -0.716 -15.161 0.000) 15.178 7.745 ( -4.221 -4.265 0.000) 6.000 7.862 ( -16.404 18.031 -0.000) 24.376 8.072 ( 6.940 2.444 -0.000) 7.358 8.144 ( 1.429 -4.278 0.000) 4.510 8.779 ( -1.237 -1.847 0.000) 2.223 8.944 ( -12.582 5.047 0.000) 13.556 9.042 ( 1.336 -2.560 0.000) 2.888 9.042 ( 0.446 -5.524 0.000) 5.542 9.205 ( 3.554 0.177 -0.000) 3.559 9.239 ( 2.403 -0.928 -0.000) 2.576 10.119 ( 16.548 1.546 -0.000) 16.621 10.582 ( -20.762 8.505 0.000) 22.436 11.020 ( 8.022 -6.476 -0.000) 10.310 11.190 ( 8.944 -0.113 -0.000) 8.945 11.257 ( -11.142 -2.005 0.000) 11.321 11.417 ( -8.949 4.205 0.000) 9.887 13.574 ( 14.003 -11.203 -0.000) 17.933 13.828 ( -6.312 -10.799 0.000) 12.508 14.239 ( 12.241 0.734 -0.000) 12.263 14.470 ( -5.459 -1.359 0.000) 5.626 14.921 ( 3.350 5.801 -0.000) 6.699 15.047 ( -6.013 6.286 -0.000) 8.699 15.763 ( 0.870 -0.439 -0.000) 0.975 15.810 ( -2.543 -0.192 0.000) 2.551 16.833 ( 10.844 -0.120 -0.000) 10.845 17.172 ( -15.982 5.860 0.000) 17.022 18.123 ( 8.205 -2.215 -0.000) 8.498 18.314 ( -7.378 2.148 0.000) 7.684======================= Grid point 209 (35/35) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.802 ( 0.000 -12.277 16.985) 20.958 2.887 ( -0.000 10.384 -2.834) 10.763 3.047 ( 0.000 10.920 3.307) 11.410 3.345 ( 0.000 -1.144 -6.093) 6.199 4.375 ( 0.000 -1.557 12.987) 13.080 4.620 ( -0.000 2.599 -6.968) 7.437 4.952 ( -0.000 10.704 -3.884) 11.387 4.964 ( -0.000 -1.714 -0.564) 1.804 5.425 ( -0.000 -1.094 8.528) 8.598 5.738 ( 0.000 -16.139 -15.865) 22.632 6.707 ( -0.000 10.337 18.371) 21.080 6.962 ( -0.000 -9.681 4.298) 10.593 7.297 ( 0.000 8.437 12.811) 15.340 7.612 ( 0.000 -2.701 13.600) 13.866 7.729 ( -0.000 0.870 -4.905) 4.982 7.967 ( -0.000 10.710 -2.589) 11.018 7.989 ( -0.000 3.097 7.117) 7.761 8.227 ( -0.000 -9.436 -16.469) 18.981 8.728 ( -0.000 -0.913 6.250) 6.317 8.897 ( 0.000 2.340 10.267) 10.530 9.024 ( -0.000 0.599 -15.854) 15.865 9.057 ( 0.000 -2.500 -2.750) 3.717 9.231 ( 0.000 -1.224 -0.968) 1.561 9.239 ( 0.000 -0.802 1.079) 1.344 10.198 ( 0.000 -3.178 11.309) 11.747 10.644 ( 0.000 4.580 -24.358) 24.785 10.935 ( 0.000 -0.255 10.834) 10.837 11.169 ( 0.000 1.840 11.803) 11.945 11.264 ( -0.000 -4.011 -15.607) 16.114 11.480 ( 0.000 -0.913 -13.194) 13.226 13.480 ( -0.000 -4.227 14.140) 14.759 13.740 ( 0.000 -3.742 -7.126) 8.048 14.252 ( 0.000 -0.699 11.035) 11.057 14.455 ( 0.000 0.071 -5.303) 5.304 14.945 ( 0.000 3.689 8.585) 9.344 15.086 ( 0.000 3.193 -2.190) 3.872 15.772 ( 0.000 -1.084 -1.092) 1.539 15.806 ( 0.000 -0.022 -3.453) 3.453 16.825 ( 0.000 1.048 12.481) 12.525 17.245 ( 0.000 0.077 -20.688) 20.688 18.079 ( 0.000 1.442 12.184) 12.269 18.354 ( 0.000 -1.187 -10.466) 10.533=================== 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 3/30618 10.0 3656.097 3656.097 3656.097 -0.000 -0.000 0.000 3/30618 20.0 820.521 820.521 820.521 -0.000 -0.000 0.000 3/30618 30.0 327.475 327.475 327.475 -0.000 -0.000 0.000 3/30618 40.0 163.863 163.863 163.863 -0.000 -0.000 0.000 3/30618 50.0 96.275 96.275 96.275 -0.000 -0.000 0.000 3/30618 60.0 63.490 63.490 63.490 -0.000 -0.000 0.000 3/30618 70.0 45.595 45.595 45.595 -0.000 -0.000 0.000 3/30618 80.0 34.858 34.858 34.858 -0.000 -0.000 0.000 3/30618 90.0 27.905 27.905 27.905 -0.000 -0.000 0.000 3/30618 100.0 23.122 23.122 23.122 -0.000 -0.000 0.000 3/30618 110.0 19.671 19.671 19.671 -0.000 -0.000 0.000 3/30618 120.0 17.083 17.083 17.083 -0.000 -0.000 0.000 3/30618 130.0 15.083 15.083 15.083 -0.000 -0.000 0.000 3/30618 140.0 13.496 13.496 13.496 -0.000 -0.000 0.000 3/30618 150.0 12.210 12.210 12.210 -0.000 -0.000 0.000 3/30618 160.0 11.149 11.149 11.149 -0.000 -0.000 0.000 3/30618 170.0 10.260 10.260 10.260 -0.000 -0.000 0.000 3/30618 180.0 9.504 9.504 9.504 -0.000 -0.000 0.000 3/30618 190.0 8.855 8.855 8.855 -0.000 -0.000 0.000 3/30618 200.0 8.291 8.291 8.291 -0.000 -0.000 0.000 3/30618 210.0 7.796 7.796 7.796 -0.000 -0.000 0.000 3/30618 220.0 7.359 7.359 7.359 -0.000 -0.000 0.000 3/30618 230.0 6.970 6.970 6.970 -0.000 -0.000 0.000 3/30618 240.0 6.621 6.621 6.621 -0.000 -0.000 0.000 3/30618 250.0 6.307 6.307 6.307 -0.000 -0.000 0.000 3/30618 260.0 6.023 6.023 6.023 -0.000 -0.000 0.000 3/30618 270.0 5.763 5.763 5.763 -0.000 -0.000 0.000 3/30618 280.0 5.526 5.526 5.526 -0.000 -0.000 0.000 3/30618 290.0 5.309 5.309 5.309 -0.000 -0.000 0.000 3/30618 300.0 5.108 5.108 5.108 -0.000 -0.000 0.000 3/30618 310.0 4.923 4.923 4.923 -0.000 -0.000 0.000 3/30618 320.0 4.751 4.751 4.751 -0.000 -0.000 0.000 3/30618 330.0 4.591 4.591 4.591 -0.000 -0.000 0.000 3/30618 340.0 4.442 4.442 4.442 -0.000 -0.000 0.000 3/30618 350.0 4.302 4.302 4.302 -0.000 -0.000 0.000 3/30618 360.0 4.171 4.171 4.171 -0.000 -0.000 0.000 3/30618 370.0 4.048 4.048 4.048 -0.000 -0.000 0.000 3/30618 380.0 3.933 3.933 3.933 -0.000 -0.000 0.000 3/30618 390.0 3.824 3.824 3.824 -0.000 -0.000 0.000 3/30618 400.0 3.721 3.721 3.721 -0.000 -0.000 0.000 3/30618 410.0 3.623 3.623 3.623 -0.000 -0.000 0.000 3/30618 420.0 3.531 3.531 3.531 -0.000 -0.000 0.000 3/30618 430.0 3.444 3.444 3.444 -0.000 -0.000 0.000 3/30618 440.0 3.360 3.360 3.360 -0.000 -0.000 0.000 3/30618 450.0 3.281 3.281 3.281 -0.000 -0.000 0.000 3/30618 460.0 3.206 3.206 3.206 -0.000 -0.000 0.000 3/30618 470.0 3.134 3.134 3.134 -0.000 -0.000 0.000 3/30618 480.0 3.065 3.065 3.065 -0.000 -0.000 0.000 3/30618 490.0 2.999 2.999 2.999 -0.000 -0.000 0.000 3/30618 500.0 2.936 2.936 2.936 -0.000 -0.000 0.000 3/30618 510.0 2.876 2.876 2.876 -0.000 -0.000 0.000 3/30618 520.0 2.818 2.818 2.818 -0.000 -0.000 0.000 3/30618 530.0 2.762 2.762 2.762 -0.000 -0.000 0.000 3/30618 540.0 2.709 2.709 2.709 -0.000 -0.000 0.000 3/30618 550.0 2.658 2.658 2.658 -0.000 -0.000 0.000 3/30618 560.0 2.608 2.608 2.608 -0.000 -0.000 0.000 3/30618 570.0 2.561 2.561 2.561 -0.000 -0.000 0.000 3/30618 580.0 2.515 2.515 2.515 -0.000 -0.000 0.000 3/30618 590.0 2.471 2.471 2.471 -0.000 -0.000 0.000 3/30618 600.0 2.428 2.428 2.428 -0.000 -0.000 0.000 3/30618 610.0 2.387 2.387 2.387 -0.000 -0.000 0.000 3/30618 620.0 2.347 2.347 2.347 -0.000 -0.000 0.000 3/30618 630.0 2.309 2.309 2.309 -0.000 -0.000 0.000 3/30618 640.0 2.272 2.272 2.272 -0.000 -0.000 0.000 3/30618 650.0 2.236 2.236 2.236 -0.000 -0.000 0.000 3/30618 660.0 2.201 2.201 2.201 -0.000 -0.000 0.000 3/30618 670.0 2.167 2.167 2.167 -0.000 -0.000 0.000 3/30618 680.0 2.135 2.135 2.135 -0.000 -0.000 0.000 3/30618 690.0 2.103 2.103 2.103 -0.000 -0.000 0.000 3/30618 700.0 2.072 2.072 2.072 -0.000 -0.000 0.000 3/30618 710.0 2.042 2.042 2.042 -0.000 -0.000 0.000 3/30618 720.0 2.013 2.013 2.013 -0.000 -0.000 0.000 3/30618 730.0 1.985 1.985 1.985 -0.000 -0.000 0.000 3/30618 740.0 1.957 1.957 1.957 -0.000 -0.000 0.000 3/30618 750.0 1.931 1.931 1.931 -0.000 -0.000 0.000 3/30618 760.0 1.905 1.905 1.905 -0.000 -0.000 0.000 3/30618 770.0 1.880 1.880 1.880 -0.000 -0.000 0.000 3/30618 780.0 1.855 1.855 1.855 -0.000 -0.000 0.000 3/30618 790.0 1.831 1.831 1.831 -0.000 -0.000 0.000 3/30618 800.0 1.808 1.808 1.808 -0.000 -0.000 0.000 3/30618 810.0 1.785 1.785 1.785 -0.000 -0.000 0.000 3/30618 820.0 1.763 1.763 1.763 -0.000 -0.000 0.000 3/30618 830.0 1.741 1.741 1.741 -0.000 -0.000 0.000 3/30618 840.0 1.720 1.720 1.720 -0.000 -0.000 0.000 3/30618 850.0 1.699 1.699 1.699 -0.000 -0.000 0.000 3/30618 860.0 1.679 1.679 1.679 -0.000 -0.000 0.000 3/30618 870.0 1.660 1.660 1.660 -0.000 -0.000 0.000 3/30618 880.0 1.641 1.641 1.641 -0.000 -0.000 0.000 3/30618 890.0 1.622 1.622 1.622 -0.000 -0.000 0.000 3/30618 900.0 1.604 1.604 1.604 -0.000 -0.000 0.000 3/30618 910.0 1.586 1.586 1.586 -0.000 -0.000 0.000 3/30618 920.0 1.568 1.568 1.568 -0.000 -0.000 0.000 3/30618 930.0 1.551 1.551 1.551 -0.000 -0.000 0.000 3/30618 940.0 1.534 1.534 1.534 -0.000 -0.000 0.000 3/30618 950.0 1.518 1.518 1.518 -0.000 -0.000 0.000 3/30618 960.0 1.502 1.502 1.502 -0.000 -0.000 0.000 3/30618 970.0 1.486 1.486 1.486 -0.000 -0.000 0.000 3/30618 980.0 1.471 1.471 1.471 -0.000 -0.000 0.000 3/30618 990.0 1.456 1.456 1.456 -0.000 -0.000 0.000 3/30618 1000.0 1.441 1.441 1.441 -0.000 -0.000 0.000 3/30618Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:18:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|