# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c812a4c0-1bf1-440f-a265-f64426c66e60/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 BaLa2O4 / Fd-3m (227) / materials id 755558](https://mdr.nims.go.jp/datasets/54cec51b-fe72-4a4f-8f2f-4c941c7db466) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 23:45:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.209815675000000 5.209815675000000 b 5.209815675000000 0.000000000000000 5.209815675000000 c 5.209815675000000 5.209815675000000 0.000000000000000Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *3 La 0.62500000000000 0.12500000000000 0.12500000000000 138.905 4 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 5 La 0.12500000000000 0.62500000000000 0.12500000000000 138.905 6 La 0.12500000000000 0.12500000000000 0.62500000000000 138.905 *7 O 0.35654476816149 0.35654476816149 0.93036569551553 15.999 8 O 0.35654476816149 0.93036569551553 0.35654476816149 15.999 9 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 10 O 0.31963430448447 0.89345523183851 0.89345523183851 15.999 11 O 0.93036569551553 0.35654476816149 0.35654476816149 15.999 12 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 13 O 0.89345523183851 0.31963430448447 0.89345523183851 15.999 14 O 0.89345523183851 0.89345523183851 0.31963430448447 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.419631350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.419631350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.419631350000000Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 3 10 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 4 11 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 5 12 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 6 13 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 3 14 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 4 15 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 5 16 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 6 17 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 3 18 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 4 19 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 5 20 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 6 21 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 3 22 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 4 23 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 5 24 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 6 *25 O 0.64345523183851 0.14345523183851 0.85654476816149 15.999 > 7 26 O 0.14345523183851 0.85654476816149 0.64345523183851 15.999 > 8 27 O 0.35654476816149 0.85654476816149 0.85654476816149 15.999 > 9 28 O 0.39345523183851 0.10654476816149 0.60654476816149 15.999 > 10 29 O 0.85654476816149 0.14345523183851 0.64345523183851 15.999 > 11 30 O 0.39345523183851 0.39345523183851 0.89345523183851 15.999 > 12 31 O 0.10654476816149 0.39345523183851 0.60654476816149 15.999 > 13 32 O 0.10654476816149 0.10654476816149 0.89345523183851 15.999 > 14 33 O 0.64345523183851 0.64345523183851 0.35654476816149 15.999 > 7 34 O 0.14345523183851 0.35654476816149 0.14345523183851 15.999 > 8 35 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 > 9 36 O 0.39345523183851 0.60654476816149 0.10654476816149 15.999 > 10 37 O 0.85654476816149 0.64345523183851 0.14345523183851 15.999 > 11 38 O 0.39345523183851 0.89345523183851 0.39345523183851 15.999 > 12 39 O 0.10654476816149 0.89345523183851 0.10654476816149 15.999 > 13 40 O 0.10654476816149 0.60654476816149 0.39345523183851 15.999 > 14 41 O 0.14345523183851 0.14345523183851 0.35654476816149 15.999 > 7 42 O 0.64345523183851 0.85654476816149 0.14345523183851 15.999 > 8 43 O 0.85654476816149 0.85654476816149 0.35654476816149 15.999 > 9 44 O 0.89345523183851 0.10654476816149 0.10654476816149 15.999 > 10 45 O 0.35654476816149 0.14345523183851 0.14345523183851 15.999 > 11 46 O 0.89345523183851 0.39345523183851 0.39345523183851 15.999 > 12 47 O 0.60654476816149 0.39345523183851 0.10654476816149 15.999 > 13 48 O 0.60654476816149 0.10654476816149 0.39345523183851 15.999 > 14 49 O 0.14345523183851 0.64345523183851 0.85654476816149 15.999 > 7 50 O 0.64345523183851 0.35654476816149 0.64345523183851 15.999 > 8 51 O 0.85654476816149 0.35654476816149 0.85654476816149 15.999 > 9 52 O 0.89345523183851 0.60654476816149 0.60654476816149 15.999 > 10 53 O 0.35654476816149 0.64345523183851 0.64345523183851 15.999 > 11 54 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 > 12 55 O 0.60654476816149 0.89345523183851 0.60654476816149 15.999 > 13 56 O 0.60654476816149 0.60654476816149 0.89345523183851 15.999 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 10.419631350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.419631350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.419631350000000Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 3 10 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 4 11 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 5 12 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 6 13 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 3 14 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 4 15 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 5 16 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 6 17 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 3 18 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 4 19 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 5 20 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 6 21 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 3 22 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 4 23 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 5 24 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 6 *25 O 0.64345523183851 0.14345523183851 0.85654476816149 15.999 > 7 26 O 0.14345523183851 0.85654476816149 0.64345523183851 15.999 > 8 27 O 0.35654476816149 0.85654476816149 0.85654476816149 15.999 > 9 28 O 0.39345523183851 0.10654476816149 0.60654476816149 15.999 > 10 29 O 0.85654476816149 0.14345523183851 0.64345523183851 15.999 > 11 30 O 0.39345523183851 0.39345523183851 0.89345523183851 15.999 > 12 31 O 0.10654476816149 0.39345523183851 0.60654476816149 15.999 > 13 32 O 0.10654476816149 0.10654476816149 0.89345523183851 15.999 > 14 33 O 0.64345523183851 0.64345523183851 0.35654476816149 15.999 > 7 34 O 0.14345523183851 0.35654476816149 0.14345523183851 15.999 > 8 35 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 > 9 36 O 0.39345523183851 0.60654476816149 0.10654476816149 15.999 > 10 37 O 0.85654476816149 0.64345523183851 0.14345523183851 15.999 > 11 38 O 0.39345523183851 0.89345523183851 0.39345523183851 15.999 > 12 39 O 0.10654476816149 0.89345523183851 0.10654476816149 15.999 > 13 40 O 0.10654476816149 0.60654476816149 0.39345523183851 15.999 > 14 41 O 0.14345523183851 0.14345523183851 0.35654476816149 15.999 > 7 42 O 0.64345523183851 0.85654476816149 0.14345523183851 15.999 > 8 43 O 0.85654476816149 0.85654476816149 0.35654476816149 15.999 > 9 44 O 0.89345523183851 0.10654476816149 0.10654476816149 15.999 > 10 45 O 0.35654476816149 0.14345523183851 0.14345523183851 15.999 > 11 46 O 0.89345523183851 0.39345523183851 0.39345523183851 15.999 > 12 47 O 0.60654476816149 0.39345523183851 0.10654476816149 15.999 > 13 48 O 0.60654476816149 0.10654476816149 0.39345523183851 15.999 > 14 49 O 0.14345523183851 0.64345523183851 0.85654476816149 15.999 > 7 50 O 0.64345523183851 0.35654476816149 0.64345523183851 15.999 > 8 51 O 0.85654476816149 0.35654476816149 0.85654476816149 15.999 > 9 52 O 0.89345523183851 0.60654476816149 0.60654476816149 15.999 > 10 53 O 0.35654476816149 0.64345523183851 0.64345523183851 15.999 > 11 54 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 > 12 55 O 0.60654476816149 0.89345523183851 0.60654476816149 15.999 > 13 56 O 0.60654476816149 0.60654476816149 0.89345523183851 15.999 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.0466946 0.0000000 0.0000000 0.0000000 4.0466946 0.0000000 0.0000000 0.0000000 4.0466946-------------------------- Born effective charges -------------------------- 1 Ba 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 2 Ba 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 3 La 3.8571969 -0.7004036 -0.7004036 -0.7004036 3.8571969 0.7004036 -0.7004036 0.7004036 3.8571969 4 La 3.8571969 0.7004036 0.7004036 0.7004036 3.8571969 0.7004036 0.7004036 0.7004036 3.8571969 5 La 3.8571969 -0.7004036 0.7004036 -0.7004036 3.8571969 -0.7004036 0.7004036 -0.7004036 3.8571969 6 La 3.8571969 0.7004036 -0.7004036 0.7004036 3.8571969 -0.7004036 -0.7004036 -0.7004036 3.8571969 7 O -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 8 O -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 9 O -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 10 O -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 11 O -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 12 O -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 13 O -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 14 O -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152----------------------------------------------------------------------------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): 0.018--------------------------------- 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 23:45:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:45:21]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.209815675000000 5.209815675000000 b 5.209815675000000 0.000000000000000 5.209815675000000 c 5.209815675000000 5.209815675000000 0.000000000000000Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 La 0.62500000000000 0.12500000000000 0.12500000000000 138.905 4 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 5 La 0.12500000000000 0.62500000000000 0.12500000000000 138.905 6 La 0.12500000000000 0.12500000000000 0.62500000000000 138.905 7 O 0.35654476816149 0.35654476816149 0.93036569551553 15.999 8 O 0.35654476816149 0.93036569551553 0.35654476816149 15.999 9 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 10 O 0.31963430448447 0.89345523183851 0.89345523183851 15.999 11 O 0.93036569551553 0.35654476816149 0.35654476816149 15.999 12 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 13 O 0.89345523183851 0.31963430448447 0.89345523183851 15.999 14 O 0.89345523183851 0.89345523183851 0.31963430448447 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 10.419631350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.419631350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.419631350000000Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 9 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 9 10 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 10 11 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 11 12 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 12 13 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 9 14 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 10 15 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 11 16 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 12 17 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 9 18 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 10 19 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 11 20 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 12 21 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 9 22 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 10 23 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 11 24 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 12 25 O 0.64345523183851 0.14345523183851 0.85654476816149 15.999 > 25 26 O 0.14345523183851 0.85654476816149 0.64345523183851 15.999 > 26 27 O 0.35654476816149 0.85654476816149 0.85654476816149 15.999 > 27 28 O 0.39345523183851 0.10654476816149 0.60654476816149 15.999 > 28 29 O 0.85654476816149 0.14345523183851 0.64345523183851 15.999 > 29 30 O 0.39345523183851 0.39345523183851 0.89345523183851 15.999 > 30 31 O 0.10654476816149 0.39345523183851 0.60654476816149 15.999 > 31 32 O 0.10654476816149 0.10654476816149 0.89345523183851 15.999 > 32 33 O 0.64345523183851 0.64345523183851 0.35654476816149 15.999 > 25 34 O 0.14345523183851 0.35654476816149 0.14345523183851 15.999 > 26 35 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 > 27 36 O 0.39345523183851 0.60654476816149 0.10654476816149 15.999 > 28 37 O 0.85654476816149 0.64345523183851 0.14345523183851 15.999 > 29 38 O 0.39345523183851 0.89345523183851 0.39345523183851 15.999 > 30 39 O 0.10654476816149 0.89345523183851 0.10654476816149 15.999 > 31 40 O 0.10654476816149 0.60654476816149 0.39345523183851 15.999 > 32 41 O 0.14345523183851 0.14345523183851 0.35654476816149 15.999 > 25 42 O 0.64345523183851 0.85654476816149 0.14345523183851 15.999 > 26 43 O 0.85654476816149 0.85654476816149 0.35654476816149 15.999 > 27 44 O 0.89345523183851 0.10654476816149 0.10654476816149 15.999 > 28 45 O 0.35654476816149 0.14345523183851 0.14345523183851 15.999 > 29 46 O 0.89345523183851 0.39345523183851 0.39345523183851 15.999 > 30 47 O 0.60654476816149 0.39345523183851 0.10654476816149 15.999 > 31 48 O 0.60654476816149 0.10654476816149 0.39345523183851 15.999 > 32 49 O 0.14345523183851 0.64345523183851 0.85654476816149 15.999 > 25 50 O 0.64345523183851 0.35654476816149 0.64345523183851 15.999 > 26 51 O 0.85654476816149 0.35654476816149 0.85654476816149 15.999 > 27 52 O 0.89345523183851 0.60654476816149 0.60654476816149 15.999 > 28 53 O 0.35654476816149 0.64345523183851 0.64345523183851 15.999 > 29 54 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 > 30 55 O 0.60654476816149 0.89345523183851 0.60654476816149 15.999 > 31 56 O 0.60654476816149 0.60654476816149 0.89345523183851 15.999 > 32----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.0466946 0.0000000 0.0000000 0.0000000 4.0466946 0.0000000 0.0000000 0.0000000 4.0466946-------------------------- Born effective charges -------------------------- 1 Ba 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 2 Ba 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 3 La 3.8571969 -0.7004036 -0.7004036 -0.7004036 3.8571969 0.7004036 -0.7004036 0.7004036 3.8571969 4 La 3.8571969 0.7004036 0.7004036 0.7004036 3.8571969 0.7004036 0.7004036 0.7004036 3.8571969 5 La 3.8571969 -0.7004036 0.7004036 -0.7004036 3.8571969 -0.7004036 0.7004036 -0.7004036 3.8571969 6 La 3.8571969 0.7004036 -0.7004036 0.7004036 3.8571969 -0.7004036 -0.7004036 -0.7004036 3.8571969 7 O -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 8 O -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 9 O -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 10 O -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 11 O -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 12 O -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 13 O -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 14 O -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152----------------------------------------------------------------------------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: -0.00000004 (xxx) -0.00000004 (xxx) -0.00000004 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:45:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:45:24]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fd-3m (227)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.209815675000000 5.209815675000000 b 5.209815675000000 0.000000000000000 5.209815675000000 c 5.209815675000000 5.209815675000000 0.000000000000000Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 La 0.62500000000000 0.12500000000000 0.12500000000000 138.905 4 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 5 La 0.12500000000000 0.62500000000000 0.12500000000000 138.905 6 La 0.12500000000000 0.12500000000000 0.62500000000000 138.905 7 O 0.35654476816149 0.35654476816149 0.93036569551553 15.999 8 O 0.35654476816149 0.93036569551553 0.35654476816149 15.999 9 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 10 O 0.31963430448447 0.89345523183851 0.89345523183851 15.999 11 O 0.93036569551553 0.35654476816149 0.35654476816149 15.999 12 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 13 O 0.89345523183851 0.31963430448447 0.89345523183851 15.999 14 O 0.89345523183851 0.89345523183851 0.31963430448447 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 10.419631350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.419631350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.419631350000000Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 9 La 0.12500000000000 0.87500000000000 0.87500000000000 138.905 > 9 10 La 0.12500000000000 0.62500000000000 0.62500000000000 138.905 > 10 11 La 0.37500000000000 0.62500000000000 0.87500000000000 138.905 > 11 12 La 0.37500000000000 0.87500000000000 0.62500000000000 138.905 > 12 13 La 0.12500000000000 0.37500000000000 0.37500000000000 138.905 > 9 14 La 0.12500000000000 0.12500000000000 0.12500000000000 138.905 > 10 15 La 0.37500000000000 0.12500000000000 0.37500000000000 138.905 > 11 16 La 0.37500000000000 0.37500000000000 0.12500000000000 138.905 > 12 17 La 0.62500000000000 0.87500000000000 0.37500000000000 138.905 > 9 18 La 0.62500000000000 0.62500000000000 0.12500000000000 138.905 > 10 19 La 0.87500000000000 0.62500000000000 0.37500000000000 138.905 > 11 20 La 0.87500000000000 0.87500000000000 0.12500000000000 138.905 > 12 21 La 0.62500000000000 0.37500000000000 0.87500000000000 138.905 > 9 22 La 0.62500000000000 0.12500000000000 0.62500000000000 138.905 > 10 23 La 0.87500000000000 0.12500000000000 0.87500000000000 138.905 > 11 24 La 0.87500000000000 0.37500000000000 0.62500000000000 138.905 > 12 25 O 0.64345523183851 0.14345523183851 0.85654476816149 15.999 > 25 26 O 0.14345523183851 0.85654476816149 0.64345523183851 15.999 > 26 27 O 0.35654476816149 0.85654476816149 0.85654476816149 15.999 > 27 28 O 0.39345523183851 0.10654476816149 0.60654476816149 15.999 > 28 29 O 0.85654476816149 0.14345523183851 0.64345523183851 15.999 > 29 30 O 0.39345523183851 0.39345523183851 0.89345523183851 15.999 > 30 31 O 0.10654476816149 0.39345523183851 0.60654476816149 15.999 > 31 32 O 0.10654476816149 0.10654476816149 0.89345523183851 15.999 > 32 33 O 0.64345523183851 0.64345523183851 0.35654476816149 15.999 > 25 34 O 0.14345523183851 0.35654476816149 0.14345523183851 15.999 > 26 35 O 0.35654476816149 0.35654476816149 0.35654476816149 15.999 > 27 36 O 0.39345523183851 0.60654476816149 0.10654476816149 15.999 > 28 37 O 0.85654476816149 0.64345523183851 0.14345523183851 15.999 > 29 38 O 0.39345523183851 0.89345523183851 0.39345523183851 15.999 > 30 39 O 0.10654476816149 0.89345523183851 0.10654476816149 15.999 > 31 40 O 0.10654476816149 0.60654476816149 0.39345523183851 15.999 > 32 41 O 0.14345523183851 0.14345523183851 0.35654476816149 15.999 > 25 42 O 0.64345523183851 0.85654476816149 0.14345523183851 15.999 > 26 43 O 0.85654476816149 0.85654476816149 0.35654476816149 15.999 > 27 44 O 0.89345523183851 0.10654476816149 0.10654476816149 15.999 > 28 45 O 0.35654476816149 0.14345523183851 0.14345523183851 15.999 > 29 46 O 0.89345523183851 0.39345523183851 0.39345523183851 15.999 > 30 47 O 0.60654476816149 0.39345523183851 0.10654476816149 15.999 > 31 48 O 0.60654476816149 0.10654476816149 0.39345523183851 15.999 > 32 49 O 0.14345523183851 0.64345523183851 0.85654476816149 15.999 > 25 50 O 0.64345523183851 0.35654476816149 0.64345523183851 15.999 > 26 51 O 0.85654476816149 0.35654476816149 0.85654476816149 15.999 > 27 52 O 0.89345523183851 0.60654476816149 0.60654476816149 15.999 > 28 53 O 0.35654476816149 0.64345523183851 0.64345523183851 15.999 > 29 54 O 0.89345523183851 0.89345523183851 0.89345523183851 15.999 > 30 55 O 0.60654476816149 0.89345523183851 0.60654476816149 15.999 > 31 56 O 0.60654476816149 0.60654476816149 0.89345523183851 15.999 > 32----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.0466946 0.0000000 0.0000000 0.0000000 4.0466946 0.0000000 0.0000000 0.0000000 4.0466946-------------------------- Born effective charges -------------------------- 1 Ba 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 2 Ba 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 0.0000000 0.0000000 0.0000000 2.6676673 3 La 3.8571969 -0.7004036 -0.7004036 -0.7004036 3.8571969 0.7004036 -0.7004036 0.7004036 3.8571969 4 La 3.8571969 0.7004036 0.7004036 0.7004036 3.8571969 0.7004036 0.7004036 0.7004036 3.8571969 5 La 3.8571969 -0.7004036 0.7004036 -0.7004036 3.8571969 -0.7004036 0.7004036 -0.7004036 3.8571969 6 La 3.8571969 0.7004036 -0.7004036 0.7004036 3.8571969 -0.7004036 -0.7004036 -0.7004036 3.8571969 7 O -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 8 O -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 9 O -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 10 O -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 11 O -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 12 O -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 0.0003968 0.0003968 0.0003968 -2.5955152 13 O -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 -0.0003968 0.0003968 -0.0003968 -2.5955152 14 O -2.5955152 0.0003968 -0.0003968 0.0003968 -2.5955152 -0.0003968 -0.0003968 -0.0003968 -2.5955152----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000004 (xxx) -0.00000004 (xxx) -0.00000004 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 307, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/29) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 29Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.078 ( -0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.078 ( -0.000 0.000 -0.000) 0.000 2.969 ( 0.000 0.000 -0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 2.969 ( -0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 -0.000 0.000) 0.000 3.097 ( 0.000 0.000 -0.000) 0.000 4.049 ( 0.000 0.000 -0.000) 0.000 4.049 ( 0.000 -0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 0.000 -0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( -0.000 0.000 -0.000) 0.000 6.771 ( 0.000 0.000 -0.000) 0.000 6.771 ( 0.000 -0.000 0.000) 0.000 6.771 ( 0.000 0.000 -0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 -0.000 0.000) 0.000 8.004 ( 0.000 0.000 -0.000) 0.000 8.004 ( -0.000 0.000 0.000) 0.000 8.255 ( -0.000 0.000 -0.000) 0.000 8.255 ( 0.000 0.000 -0.000) 0.000 8.716 ( 0.000 -0.000 -0.000) 0.000 8.716 ( 0.000 0.000 0.000) 0.000 9.685 ( 0.000 0.000 -0.000) 0.000 9.685 ( -0.000 0.000 0.000) 0.000 9.685 ( 0.000 0.000 0.000) 0.000 9.693 ( -0.000 0.000 0.000) 0.000 9.693 ( 0.000 0.000 -0.000) 0.000 9.693 ( 0.000 0.000 0.000) 0.000 12.367 ( 0.000 0.000 0.000) 0.000 13.598 ( 0.000 0.000 0.000) 0.000 13.598 ( -0.000 0.000 -0.000) 0.000 13.598 ( 0.000 -0.000 -0.000) 0.000 14.521 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/29) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( -11.080 11.080 11.080) 19.192 0.429 ( -11.080 11.080 11.080) 19.192 1.061 ( -29.030 29.030 29.030) 50.281 2.092 ( -0.711 0.711 0.711) 1.232 2.177 ( -4.533 4.533 4.533) 7.851 2.177 ( -4.533 4.533 4.533) 7.851 2.955 ( 2.723 -2.723 -2.723) 4.716 2.955 ( 2.723 -2.723 -2.723) 4.716 3.004 ( 1.535 -1.535 -1.535) 2.659 3.044 ( -0.139 0.139 0.139) 0.240 3.044 ( -0.139 0.139 0.139) 0.240 3.157 ( -4.762 4.762 4.762) 8.248 4.106 ( -2.542 2.542 2.542) 4.402 4.106 ( -2.542 2.542 2.542) 4.402 5.549 ( 2.149 -2.149 -2.149) 3.722 5.549 ( 2.149 -2.149 -2.149) 3.722 5.716 ( 3.288 -3.288 -3.288) 5.694 6.241 ( -0.600 0.600 0.600) 1.039 6.241 ( -0.600 0.600 0.600) 1.039 6.767 ( 0.177 -0.177 -0.177) 0.306 6.841 ( -3.907 3.907 3.907) 6.767 6.841 ( -3.907 3.907 3.907) 6.767 7.537 ( 5.817 -5.817 -5.817) 10.074 7.978 ( 1.735 -1.735 -1.735) 3.005 7.978 ( 1.735 -1.735 -1.735) 3.005 8.036 ( -1.660 1.660 1.660) 2.875 8.293 ( -1.756 1.756 1.756) 3.042 8.293 ( -1.756 1.756 1.756) 3.042 8.463 ( -5.749 5.749 5.749) 9.957 8.675 ( 2.124 -2.124 -2.124) 3.678 8.675 ( 2.124 -2.124 -2.124) 3.678 9.679 ( 0.180 -0.180 -0.180) 0.311 9.679 ( 0.180 -0.180 -0.180) 0.311 9.720 ( -1.355 1.355 1.355) 2.347 9.720 ( -1.355 1.355 1.355) 2.347 9.749 ( -3.402 3.402 3.402) 5.892 12.362 ( 0.289 -0.289 -0.289) 0.501 13.588 ( 0.492 -0.492 -0.492) 0.852 13.588 ( 0.492 -0.492 -0.492) 0.852 13.599 ( 0.096 -0.096 -0.096) 0.166 14.416 ( 4.206 -4.206 -4.206) 7.285 14.599 ( 0.192 -0.192 -0.192) 0.333======================= Grid point 2 (3/29) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.789 ( -9.051 9.051 9.051) 15.676 0.789 ( -9.051 9.051 9.051) 15.676 2.061 ( -25.756 25.756 25.756) 44.611 2.124 ( -0.949 0.949 0.949) 1.644 2.268 ( 1.628 -1.628 -1.628) 2.820 2.268 ( 1.628 -1.628 -1.628) 2.820 2.833 ( 1.839 -1.839 -1.839) 3.186 2.833 ( 1.839 -1.839 -1.839) 3.186 2.914 ( 2.593 -2.593 -2.593) 4.491 3.181 ( -7.041 7.041 7.041) 12.195 3.181 ( -7.041 7.041 7.041) 12.195 3.413 ( -8.729 8.729 8.729) 15.118 4.183 ( -1.228 1.228 1.228) 2.128 4.183 ( -1.228 1.228 1.228) 2.128 5.430 ( 4.400 -4.400 -4.400) 7.622 5.430 ( 4.400 -4.400 -4.400) 7.622 5.523 ( 7.649 -7.649 -7.649) 13.249 6.335 ( -5.318 5.318 5.318) 9.212 6.335 ( -5.318 5.318 5.318) 9.212 6.761 ( 0.138 -0.138 -0.138) 0.239 7.043 ( -6.992 6.992 6.992) 12.111 7.043 ( -6.992 6.992 6.992) 12.111 7.264 ( 8.597 -8.597 -8.597) 14.890 7.856 ( 5.283 -5.283 -5.283) 9.150 7.856 ( 5.283 -5.283 -5.283) 9.150 8.110 ( -2.244 2.244 2.244) 3.886 8.333 ( 0.418 -0.418 -0.418) 0.723 8.333 ( 0.418 -0.418 -0.418) 0.723 8.590 ( 1.901 -1.901 -1.901) 3.293 8.590 ( 1.901 -1.901 -1.901) 3.293 8.732 ( -8.434 8.434 8.434) 14.608 9.673 ( 0.180 -0.180 -0.180) 0.312 9.673 ( 0.180 -0.180 -0.180) 0.312 9.786 ( -2.178 2.178 2.178) 3.773 9.786 ( -2.178 2.178 2.178) 3.773 9.907 ( -5.000 5.000 5.000) 8.660 12.349 ( 0.383 -0.383 -0.383) 0.663 13.565 ( 0.777 -0.777 -0.777) 1.346 13.565 ( 0.777 -0.777 -0.777) 1.346 13.568 ( 1.988 -1.988 -1.988) 3.443 14.275 ( 2.904 -2.904 -2.904) 5.030 14.554 ( 2.185 -2.185 -2.185) 3.784======================= Grid point 3 (4/29) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.092 ( -7.683 7.683 7.683) 13.308 1.092 ( -7.683 7.683 7.683) 13.308 2.071 ( 7.417 -7.417 -7.417) 12.846 2.071 ( 7.417 -7.417 -7.417) 12.846 2.154 ( -0.633 0.633 0.633) 1.096 2.668 ( -2.609 2.609 2.609) 4.520 2.822 ( -0.307 0.307 0.307) 0.531 2.822 ( -0.307 0.307 0.307) 0.531 3.030 ( -13.255 13.255 13.255) 22.958 3.516 ( -10.342 10.342 10.342) 17.913 3.516 ( -10.342 10.342 10.342) 17.913 3.751 ( -9.820 9.820 9.820) 17.009 4.167 ( 2.328 -2.328 -2.328) 4.032 4.167 ( 2.328 -2.328 -2.328) 4.032 5.166 ( 11.624 -11.624 -11.624) 20.134 5.258 ( 4.482 -4.482 -4.482) 7.763 5.258 ( 4.482 -4.482 -4.482) 7.763 6.634 ( -10.798 10.798 10.798) 18.702 6.634 ( -10.798 10.798 10.798) 18.702 6.758 ( 0.031 -0.031 -0.031) 0.054 6.980 ( 6.304 -6.304 -6.304) 10.919 7.291 ( -4.834 4.834 4.834) 8.372 7.291 ( -4.834 4.834 4.834) 8.372 7.606 ( 7.302 -7.302 -7.302) 12.647 7.606 ( 7.302 -7.302 -7.302) 12.647 8.182 ( -1.525 1.525 1.525) 2.642 8.237 ( 4.139 -4.139 -4.139) 7.168 8.237 ( 4.139 -4.139 -4.139) 7.168 8.564 ( -0.065 0.065 0.065) 0.113 8.564 ( -0.065 0.065 0.065) 0.113 9.009 ( -6.129 6.129 6.129) 10.615 9.667 ( 0.096 -0.096 -0.096) 0.167 9.667 ( 0.096 -0.096 -0.096) 0.167 9.861 ( -1.761 1.761 1.761) 3.050 9.861 ( -1.761 1.761 1.761) 3.050 10.076 ( -3.861 3.861 3.861) 6.687 12.338 ( 0.194 -0.194 -0.194) 0.337 13.459 ( 3.387 -3.387 -3.387) 5.866 13.538 ( 0.608 -0.608 -0.608) 1.054 13.538 ( 0.608 -0.608 -0.608) 1.054 14.239 ( -0.760 0.760 0.760) 1.316 14.455 ( 3.092 -3.092 -3.092) 5.356======================= Grid point 4 (5/29) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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| 1.267 ( -0.000 0.000 0.000) 0.000 1.267 ( -0.000 0.000 0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 1.891 ( -0.000 0.000 0.000) 0.000 2.166 ( -0.000 0.000 0.000) 0.000 2.666 ( -0.000 0.000 0.000) 0.000 2.828 ( -0.000 0.000 0.000) 0.000 2.828 ( -0.000 0.000 0.000) 0.000 3.333 ( -0.000 0.000 0.000) 0.000 3.776 ( 0.000 -0.000 -0.000) 0.000 3.776 ( 0.000 -0.000 -0.000) 0.000 4.012 ( 0.000 -0.000 -0.000) 0.000 4.067 ( -0.000 0.000 0.000) 0.000 4.067 ( -0.000 0.000 0.000) 0.000 4.863 ( -0.000 0.000 0.000) 0.000 5.167 ( -0.000 0.000 0.000) 0.000 5.167 ( -0.000 0.000 0.000) 0.000 6.758 ( -0.000 0.000 0.000) 0.000 6.859 ( -0.000 0.000 0.000) 0.000 6.984 ( 0.000 -0.000 -0.000) 0.000 6.984 ( 0.000 -0.000 -0.000) 0.000 7.181 ( -0.000 0.000 0.000) 0.000 7.181 ( -0.000 0.000 0.000) 0.000 7.549 ( -0.000 0.000 0.000) 0.000 7.549 ( -0.000 0.000 0.000) 0.000 8.134 ( -0.000 0.000 0.000) 0.000 8.134 ( -0.000 0.000 0.000) 0.000 8.210 ( -0.000 0.000 0.000) 0.000 8.568 ( -0.000 0.000 0.000) 0.000 8.568 ( -0.000 0.000 0.000) 0.000 9.126 ( -0.000 0.000 0.000) 0.000 9.666 ( -0.000 0.000 0.000) 0.000 9.666 ( -0.000 0.000 0.000) 0.000 9.896 ( -0.000 0.000 0.000) 0.000 9.896 ( -0.000 0.000 0.000) 0.000 10.151 ( -0.000 0.000 0.000) 0.000 12.335 ( -0.000 0.000 0.000) 0.000 13.387 ( -0.000 0.000 0.000) 0.000 13.526 ( -0.000 0.000 0.000) 0.000 13.526 ( -0.000 0.000 0.000) 0.000 14.282 ( -0.000 0.000 0.000) 0.000 14.372 ( 0.000 -0.000 -0.000) 0.000======================= Grid point 10 (6/29) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( -0.000 0.000 24.010) 24.010 0.600 ( -0.000 0.000 24.010) 24.010 1.125 ( -0.000 0.000 45.684) 45.684 2.139 ( -0.000 0.000 3.018) 3.018 2.139 ( -0.000 0.000 3.018) 3.018 2.221 ( -0.000 0.000 11.175) 11.175 2.865 ( 0.000 -0.000 -14.597) 14.597 2.973 ( -0.000 0.000 0.636) 0.636 2.973 ( -0.000 0.000 0.636) 0.636 3.085 ( -0.000 0.000 6.375) 6.375 3.131 ( -0.000 0.000 3.887) 3.887 3.131 ( -0.000 0.000 3.887) 3.887 4.005 ( 0.000 -0.000 -3.623) 3.623 4.211 ( -0.000 0.000 9.663) 9.663 5.530 ( 0.000 -0.000 -5.355) 5.355 5.530 ( 0.000 -0.000 -5.355) 5.355 5.741 ( 0.000 -0.000 -2.361) 2.361 6.292 ( -0.000 0.000 3.298) 3.298 6.292 ( -0.000 0.000 3.298) 3.298 6.830 ( -0.000 0.000 5.798) 5.798 6.830 ( -0.000 0.000 5.798) 5.798 6.854 ( -0.000 0.000 6.845) 6.845 7.499 ( 0.000 -0.000 -11.936) 11.936 7.985 ( 0.000 -0.000 -9.418) 9.418 7.996 ( 0.000 -0.000 -0.621) 0.621 8.005 ( -0.000 0.000 0.178) 0.178 8.005 ( -0.000 0.000 0.178) 0.178 8.240 ( 0.000 -0.000 -1.175) 1.175 8.654 ( 0.000 -0.000 -5.153) 5.153 8.659 ( 0.000 -0.000 -4.680) 4.680 8.777 ( -0.000 0.000 21.543) 21.543 9.664 ( 0.000 -0.000 -0.546) 0.546 9.664 ( 0.000 -0.000 -0.546) 0.546 9.728 ( -0.000 0.000 1.731) 1.731 9.728 ( -0.000 0.000 1.731) 1.731 9.804 ( -0.000 0.000 9.340) 9.340 12.365 ( -0.000 0.000 0.252) 0.252 13.567 ( 0.000 -0.000 -2.492) 2.492 13.567 ( 0.000 -0.000 -2.492) 2.492 13.659 ( -0.000 0.000 4.808) 4.808 14.366 ( 0.000 -0.000 -10.568) 10.568 14.577 ( 0.000 -0.000 -2.257) 2.257======================= Grid point 11 (7/29) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 0.611 -0.611 23.848) 23.864 0.908 ( -2.233 2.233 20.574) 20.815 1.873 ( -16.674 16.674 33.729) 41.155 2.149 ( 0.553 -0.553 0.188) 0.804 2.244 ( -4.957 4.957 1.677) 7.207 2.348 ( 2.546 -2.546 9.234) 9.911 2.684 ( 0.244 -0.244 -11.058) 11.063 2.940 ( 2.898 -2.898 -0.324) 4.111 2.960 ( 1.352 -1.352 -1.198) 2.256 3.098 ( 1.033 -1.033 4.793) 5.011 3.248 ( -3.216 3.216 13.883) 14.609 3.360 ( -7.442 7.442 12.271) 16.166 3.999 ( -3.545 3.545 -6.560) 8.256 4.313 ( 0.527 -0.527 7.469) 7.506 5.412 ( 2.502 -2.502 -9.806) 10.425 5.419 ( 2.002 -2.002 -8.698) 9.147 5.651 ( 5.110 -5.110 -1.879) 7.467 6.303 ( 0.084 -0.084 5.022) 5.023 6.348 ( -2.281 2.281 3.183) 4.532 6.859 ( 3.075 -3.075 8.726) 9.750 6.954 ( -3.337 3.337 7.960) 9.254 7.045 ( -4.903 4.903 11.069) 13.061 7.272 ( 4.236 -4.236 -15.679) 16.785 7.903 ( 4.861 -4.861 -3.174) 7.572 7.931 ( 2.138 -2.138 -3.608) 4.708 8.070 ( -2.781 2.781 1.152) 4.099 8.107 ( -10.039 10.039 -5.664) 15.286 8.249 ( -1.819 1.819 -2.455) 3.556 8.563 ( 1.058 -1.058 -7.031) 7.189 8.578 ( 0.864 -0.864 -5.998) 6.121 8.978 ( 4.211 -4.211 23.283) 24.032 9.662 ( -0.060 0.060 0.005) 0.085 9.699 ( -1.871 1.871 0.376) 2.672 9.733 ( 0.006 -0.006 1.778) 1.778 9.766 ( -1.384 1.384 1.812) 2.668 9.946 ( -1.111 1.111 10.722) 10.836 12.374 ( 0.383 -0.383 2.097) 2.165 13.509 ( 1.271 -1.271 -4.298) 4.659 13.533 ( -0.192 0.192 -3.183) 3.195 13.708 ( 1.955 -1.955 6.017) 6.622 14.223 ( -0.122 0.122 -11.300) 11.301 14.532 ( 0.389 -0.389 -5.183) 5.212======================= Grid point 12 (8/29) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( -0.435 0.435 23.235) 23.243 1.179 ( -1.737 1.737 16.335) 16.518 2.084 ( 2.670 -2.670 -6.966) 7.923 2.184 ( 4.793 -4.793 -3.951) 7.845 2.309 ( 7.132 -7.132 8.422) 13.140 2.584 ( -8.027 8.027 7.872) 13.814 2.731 ( -8.173 8.173 4.292) 12.329 2.878 ( 2.104 -2.104 0.833) 3.091 2.973 ( -4.639 4.639 9.630) 11.652 3.190 ( -6.891 6.891 -0.118) 9.746 3.590 ( -6.358 6.358 18.611) 20.669 3.711 ( -7.569 7.569 14.444) 17.978 3.980 ( -3.023 3.023 -9.566) 10.478 4.342 ( 3.070 -3.070 3.385) 5.506 5.162 ( 5.670 -5.670 -15.142) 17.134 5.247 ( 2.404 -2.404 -9.726) 10.303 5.469 ( 8.955 -8.955 1.190) 12.720 6.486 ( -8.303 8.303 9.199) 14.916 6.500 ( -7.439 7.439 1.858) 10.683 6.908 ( 3.129 -3.129 12.358) 13.127 6.972 ( 3.938 -3.938 -15.197) 16.185 7.158 ( -5.352 5.352 5.609) 9.420 7.325 ( -5.940 5.940 12.571) 15.119 7.671 ( 9.559 -9.559 -6.615) 15.050 7.782 ( 6.753 -6.753 -1.928) 9.743 8.144 ( -2.273 2.273 0.231) 3.223 8.196 ( -2.688 2.688 -8.859) 9.640 8.225 ( 0.833 -0.833 -4.344) 4.501 8.482 ( -2.171 2.171 -6.411) 7.108 8.509 ( -1.258 1.258 -5.062) 5.366 9.147 ( 3.175 -3.175 18.931) 19.456 9.667 ( 0.039 -0.039 0.758) 0.760 9.702 ( 1.376 -1.376 1.376) 2.383 9.818 ( -3.535 3.535 2.036) 5.398 9.829 ( -2.094 2.094 1.176) 3.187 10.090 ( -1.103 1.103 7.966) 8.118 12.397 ( 1.450 -1.450 5.255) 5.641 13.405 ( 1.500 -1.500 -7.036) 7.349 13.506 ( -0.651 0.651 -2.807) 2.954 13.691 ( 4.756 -4.756 5.168) 8.482 14.156 ( -3.744 3.744 -6.621) 8.478 14.434 ( 1.325 -1.325 -7.288) 7.525======================= Grid point 13 (9/29) =======================q-point: ( 0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( 2.140 -2.140 6.965) 7.594 1.420 ( 1.584 -1.584 20.695) 20.816 1.909 ( 2.807 -2.807 -3.094) 5.033 1.995 ( 6.359 -6.359 1.419) 9.104 2.270 ( 4.558 -4.558 7.548) 9.926 2.649 ( -0.396 0.396 -1.735) 1.823 2.849 ( 1.438 -1.438 0.795) 2.183 2.854 ( -0.678 0.678 2.979) 3.129 3.317 ( -3.891 3.891 6.858) 8.793 3.465 ( -16.171 16.171 -2.794) 23.040 3.713 ( 1.730 -1.730 -12.523) 12.760 4.017 ( -2.989 2.989 8.200) 9.225 4.094 ( -5.177 5.177 14.207) 15.982 4.212 ( 7.376 -7.376 -3.452) 10.987 4.857 ( 3.451 -3.451 -9.003) 10.240 5.120 ( -0.880 0.880 -6.128) 6.253 5.303 ( 7.306 -7.306 6.182) 12.041 6.677 ( -5.446 5.446 -2.029) 7.965 6.779 ( -1.478 1.478 -10.024) 10.240 6.875 ( -11.925 11.925 10.513) 19.873 7.004 ( 0.812 -0.812 6.457) 6.558 7.208 ( 3.484 -3.484 -4.443) 6.635 7.333 ( 10.427 -10.427 -2.789) 15.008 7.579 ( -2.221 2.221 10.290) 10.758 7.653 ( 4.700 -4.700 5.098) 8.376 8.083 ( 0.178 -0.178 -8.542) 8.545 8.127 ( 0.535 -0.535 -2.195) 2.322 8.196 ( -0.894 0.894 -0.723) 1.457 8.484 ( -3.252 3.252 -6.229) 7.743 8.508 ( -2.681 2.681 -4.207) 5.664 9.249 ( 3.964 -3.964 10.936) 12.289 9.679 ( 0.177 -0.177 1.622) 1.641 9.684 ( 1.101 -1.101 0.802) 1.751 9.876 ( -1.204 1.204 -0.530) 1.783 9.900 ( -0.630 0.630 1.800) 2.009 10.171 ( 0.096 -0.096 2.987) 2.990 12.421 ( 3.076 -3.076 7.227) 8.435 13.303 ( -0.841 0.841 -6.540) 6.647 13.502 ( -1.190 1.190 -1.450) 2.221 13.642 ( 3.896 -3.896 5.358) 7.685 14.225 ( -5.665 5.665 -2.128) 8.289 14.305 ( 1.226 -1.226 -8.435) 8.612======================= Grid point 14 (10/29) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( 9.612 -9.612 -5.364) 14.614 1.436 ( 12.583 -12.583 11.437) 21.154 1.992 ( -5.737 5.737 6.549) 10.427 2.053 ( -3.463 3.463 11.734) 12.715 2.253 ( 3.737 -3.737 5.989) 7.988 2.643 ( -1.186 1.186 -2.571) 3.070 2.816 ( 1.887 -1.887 -0.318) 2.688 2.874 ( 1.673 -1.673 0.754) 2.483 3.249 ( 11.709 -11.709 -2.427) 16.735 3.422 ( 4.784 -4.784 -18.300) 19.510 3.620 ( 2.211 -2.211 -12.496) 12.881 3.891 ( -2.636 2.636 -7.040) 7.967 4.045 ( 10.420 -10.420 0.130) 14.737 4.323 ( 0.182 -0.182 10.673) 10.677 4.952 ( -10.537 10.537 4.052) 15.443 5.173 ( -6.018 6.018 0.446) 8.522 5.306 ( 0.100 -0.100 9.325) 9.326 6.624 ( 5.827 -5.827 -10.301) 13.192 6.820 ( -6.163 6.163 -3.008) 9.220 6.865 ( 9.064 -9.064 -3.719) 13.348 6.875 ( 4.835 -4.835 0.523) 6.858 7.249 ( 2.124 -2.124 -2.468) 3.888 7.377 ( -12.055 12.055 9.529) 19.531 7.514 ( 9.098 -9.098 -2.390) 13.087 7.694 ( -0.187 0.187 10.988) 10.992 8.092 ( -5.220 5.220 -3.124) 8.016 8.168 ( -1.028 1.028 -1.631) 2.185 8.224 ( -3.078 3.078 4.917) 6.566 8.482 ( -2.856 2.856 -5.501) 6.825 8.520 ( -2.270 2.270 -3.936) 5.079 9.200 ( 8.005 -8.005 4.894) 12.333 9.674 ( 0.628 -0.628 0.964) 1.311 9.694 ( 0.482 -0.482 2.203) 2.306 9.867 ( 0.578 -0.578 -2.220) 2.365 9.877 ( 2.088 -2.088 -2.195) 3.679 10.151 ( 3.256 -3.256 0.288) 4.613 12.413 ( 3.720 -3.720 5.344) 7.499 13.315 ( -4.825 4.825 -3.405) 7.626 13.526 ( -1.426 1.426 -0.001) 2.017 13.647 ( 2.351 -2.351 7.767) 8.449 14.192 ( -0.510 0.510 -8.020) 8.053 14.351 ( -5.854 5.854 -0.609) 8.302======================= Grid point 15 (11/29) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( 9.992 -9.992 -5.698) 15.236 1.200 ( 15.882 -15.882 7.679) 23.737 2.189 ( -1.049 1.049 4.622) 4.854 2.247 ( -0.054 0.054 3.020) 3.021 2.254 ( 0.555 -0.555 3.264) 3.357 2.458 ( 18.928 -18.928 -5.791) 27.388 2.727 ( -2.584 2.584 -7.369) 8.226 2.743 ( 1.087 -1.087 -3.449) 3.776 3.038 ( 3.997 -3.997 7.076) 9.056 3.139 ( 3.342 -3.342 -9.601) 10.701 3.336 ( 7.027 -7.027 -7.056) 12.187 3.685 ( 16.366 -16.366 0.462) 23.150 3.991 ( -6.190 6.190 -6.123) 10.684 4.352 ( 3.910 -3.910 3.976) 6.810 5.248 ( -10.162 10.162 0.982) 14.404 5.356 ( -6.312 6.312 2.399) 9.243 5.482 ( -5.089 5.089 6.738) 9.859 6.326 ( 6.191 -6.191 -7.628) 11.612 6.571 ( 10.125 -10.125 1.010) 14.355 6.838 ( 2.787 -2.787 4.600) 6.057 7.062 ( 5.761 -5.761 -7.939) 11.376 7.078 ( -11.649 11.649 2.005) 16.595 7.232 ( 10.231 -10.231 -3.102) 14.797 7.725 ( -8.553 8.553 5.493) 13.284 7.867 ( -2.953 2.953 7.683) 8.744 8.123 ( 1.365 -1.365 -2.888) 3.474 8.134 ( -3.212 3.212 -8.280) 9.445 8.382 ( -1.985 1.985 5.363) 6.053 8.521 ( -3.837 3.837 -0.897) 5.499 8.529 ( -2.651 2.651 -2.901) 4.740 9.003 ( 11.384 -11.384 2.530) 16.297 9.677 ( 0.441 -0.441 1.760) 1.867 9.705 ( 0.761 -0.761 1.961) 2.236 9.780 ( 1.961 -1.961 -4.399) 5.200 9.807 ( 1.790 -1.790 -2.351) 3.455 10.032 ( 6.233 -6.233 -0.190) 8.817 12.385 ( 2.194 -2.194 2.209) 3.809 13.411 ( -5.205 5.205 -2.100) 7.655 13.563 ( -1.144 1.144 0.559) 1.712 13.687 ( 2.429 -2.429 6.497) 7.349 14.172 ( -4.574 4.574 -4.044) 7.629 14.477 ( -4.744 4.744 -0.202) 6.711======================= Grid point 16 (12/29) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 10.436 -10.436 -0.000) 14.759 0.854 ( 17.207 -17.207 -0.000) 24.334 1.649 ( 31.425 -31.425 -0.000) 44.442 2.171 ( 3.405 -3.405 -0.000) 4.816 2.213 ( 3.591 -3.591 -0.000) 5.078 2.304 ( 4.913 -4.913 -0.000) 6.948 2.807 ( -7.533 7.533 0.000) 10.654 2.820 ( -6.562 6.562 0.000) 9.280 3.026 ( 2.149 -2.149 -0.000) 3.040 3.048 ( 0.547 -0.547 -0.000) 0.774 3.158 ( 4.696 -4.696 -0.000) 6.641 3.320 ( 12.558 -12.558 -0.000) 17.760 4.045 ( -1.835 1.835 0.000) 2.595 4.256 ( 5.691 -5.691 -0.000) 8.048 5.454 ( -6.455 6.455 0.000) 9.129 5.493 ( -3.843 3.843 0.000) 5.434 5.649 ( -4.876 4.876 0.000) 6.896 6.202 ( 0.682 -0.682 -0.000) 0.965 6.389 ( 6.549 -6.549 -0.000) 9.261 6.817 ( 2.192 -2.192 -0.000) 3.099 6.872 ( 4.337 -4.337 -0.000) 6.134 6.986 ( 8.263 -8.263 -0.000) 11.685 7.370 ( -10.448 10.448 0.000) 14.775 7.910 ( -4.349 4.349 0.000) 6.151 7.974 ( -1.826 1.826 0.000) 2.582 8.059 ( 1.892 -1.892 -0.000) 2.675 8.114 ( -1.998 1.998 0.000) 2.826 8.385 ( 3.155 -3.155 -0.000) 4.462 8.608 ( -4.036 4.036 0.000) 5.708 8.615 ( -3.684 3.684 0.000) 5.210 8.746 ( 11.183 -11.183 -0.000) 15.815 9.689 ( 0.301 -0.301 -0.000) 0.426 9.703 ( 0.533 -0.533 -0.000) 0.753 9.704 ( 1.035 -1.035 -0.000) 1.464 9.743 ( 1.994 -1.994 -0.000) 2.821 9.873 ( 6.381 -6.381 -0.000) 9.024 12.366 ( 0.498 -0.498 -0.000) 0.704 13.505 ( -3.736 3.736 0.000) 5.283 13.588 ( -0.573 0.573 0.000) 0.811 13.663 ( 2.474 -2.474 -0.000) 3.499 14.297 ( -6.493 6.493 0.000) 9.183 14.564 ( -2.588 2.588 0.000) 3.660======================= Grid point 19 (13/29) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.133 ( -0.000 0.000 19.987) 19.987 1.133 ( -0.000 0.000 19.987) 19.987 2.130 ( 0.000 -0.000 -3.889) 3.889 2.130 ( 0.000 -0.000 -3.889) 3.889 2.162 ( -0.000 0.000 39.894) 39.894 2.566 ( -0.000 0.000 16.544) 16.544 2.588 ( 0.000 -0.000 -5.930) 5.930 2.948 ( 0.000 -0.000 -3.338) 3.338 2.948 ( 0.000 -0.000 -3.338) 3.338 3.269 ( -0.000 0.000 7.974) 7.974 3.385 ( -0.000 0.000 17.414) 17.414 3.385 ( -0.000 0.000 17.414) 17.414 3.875 ( 0.000 -0.000 -7.299) 7.299 4.389 ( -0.000 0.000 3.948) 3.948 5.315 ( 0.000 -0.000 -12.472) 12.472 5.315 ( 0.000 -0.000 -12.472) 12.472 5.694 ( 0.000 -0.000 -0.465) 0.465 6.325 ( 0.000 -0.000 -1.066) 1.066 6.325 ( 0.000 -0.000 -1.066) 1.066 7.073 ( -0.000 0.000 13.464) 13.464 7.073 ( -0.000 0.000 13.464) 13.464 7.087 ( -0.000 0.000 12.195) 12.195 7.101 ( 0.000 -0.000 -20.353) 20.353 7.839 ( 0.000 -0.000 -2.931) 2.931 7.978 ( 0.000 -0.000 -0.854) 0.854 8.017 ( -0.000 0.000 0.806) 0.806 8.017 ( -0.000 0.000 0.806) 0.806 8.201 ( 0.000 -0.000 -1.977) 1.977 8.471 ( 0.000 -0.000 -9.899) 9.899 8.496 ( 0.000 -0.000 -8.756) 8.756 9.310 ( -0.000 0.000 22.028) 22.028 9.668 ( -0.000 0.000 0.948) 0.948 9.668 ( -0.000 0.000 0.948) 0.948 9.768 ( -0.000 0.000 1.527) 1.527 9.768 ( -0.000 0.000 1.527) 1.527 10.070 ( -0.000 0.000 10.927) 10.927 12.418 ( -0.000 0.000 5.280) 5.280 13.487 ( 0.000 -0.000 -3.902) 3.902 13.487 ( 0.000 -0.000 -3.902) 3.902 13.804 ( -0.000 0.000 6.757) 6.757 14.042 ( 0.000 -0.000 -16.140) 16.140 14.469 ( 0.000 -0.000 -6.328) 6.328======================= Grid point 20 (14/29) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( -0.251 0.251 16.159) 16.163 1.421 ( -3.150 3.150 20.910) 21.379 2.056 ( 1.437 -1.437 -5.728) 6.078 2.119 ( -3.765 3.765 -4.644) 7.065 2.555 ( -0.097 0.097 2.521) 2.524 2.634 ( 8.633 -8.633 11.613) 16.850 2.670 ( -4.489 4.489 18.719) 19.766 2.916 ( 0.114 -0.114 0.207) 0.262 2.931 ( -3.554 3.554 1.364) 5.208 3.278 ( 4.611 -4.611 10.532) 12.387 3.673 ( -3.278 3.278 15.114) 15.809 3.727 ( -6.603 6.603 17.980) 20.260 3.814 ( -3.461 3.461 -4.098) 6.384 4.400 ( 0.786 -0.786 -1.093) 1.559 5.097 ( 3.910 -3.910 -15.887) 16.822 5.138 ( 0.682 -0.682 -14.544) 14.576 5.658 ( 4.240 -4.240 3.733) 7.064 6.355 ( -4.363 4.363 -1.794) 6.426 6.382 ( -6.399 6.399 1.142) 9.121 6.819 ( 1.802 -1.802 -21.172) 21.324 7.153 ( 3.778 -3.778 13.833) 14.829 7.216 ( 0.796 -0.796 12.283) 12.334 7.342 ( -4.714 4.714 12.576) 14.234 7.847 ( 7.608 -7.608 -0.960) 10.801 7.852 ( -0.128 0.128 -1.440) 1.451 8.037 ( -1.754 1.754 -1.862) 3.101 8.085 ( -2.616 2.616 -0.198) 3.705 8.185 ( -0.361 0.361 -2.772) 2.819 8.348 ( -0.729 0.729 -10.268) 10.319 8.394 ( -1.086 1.086 -8.960) 9.091 9.482 ( 5.129 -5.129 16.935) 18.422 9.683 ( 0.036 -0.036 1.745) 1.746 9.746 ( -1.681 1.681 4.125) 4.761 9.774 ( -0.982 0.982 1.993) 2.429 9.800 ( -1.237 1.237 0.839) 1.940 10.178 ( 0.295 -0.295 6.773) 6.785 12.509 ( 0.249 -0.249 9.949) 9.955 13.391 ( 3.238 -3.238 -5.309) 7.011 13.449 ( -0.733 0.733 -3.520) 3.670 13.832 ( 2.561 -2.561 -2.483) 4.391 13.926 ( -4.996 4.996 -6.471) 9.581 14.374 ( 1.014 -1.014 -7.442) 7.579======================= Grid point 21 (15/29) =======================q-point: ( 0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 2.370 -2.370 8.389) 9.034 1.739 ( -0.391 0.391 23.336) 23.342 1.940 ( 2.570 -2.570 -2.734) 4.549 2.121 ( 1.550 -1.550 -1.423) 2.613 2.521 ( 7.954 -7.954 6.031) 12.763 2.639 ( 0.249 -0.249 2.650) 2.673 2.761 ( -6.555 6.555 -2.562) 9.617 2.929 ( 2.392 -2.392 6.077) 6.955 3.111 ( -6.026 6.026 -4.209) 9.504 3.431 ( -0.926 0.926 19.796) 19.839 3.593 ( 2.281 -2.281 -14.553) 14.906 4.067 ( -4.226 4.226 14.954) 16.105 4.149 ( -6.939 6.939 19.251) 21.608 4.286 ( 5.085 -5.085 -9.178) 11.660 4.802 ( 3.108 -3.108 -13.431) 14.132 4.974 ( -1.800 1.800 -12.946) 13.194 5.592 ( 7.802 -7.802 9.227) 14.384 6.489 ( -7.732 7.732 -1.361) 11.019 6.566 ( -2.088 2.088 -17.190) 17.442 6.676 ( -13.337 13.337 5.443) 19.631 7.178 ( 6.320 -6.320 6.572) 11.094 7.279 ( 3.782 -3.782 3.427) 6.352 7.506 ( 3.811 -3.811 2.497) 5.940 7.716 ( 2.210 -2.210 10.921) 11.360 7.827 ( 2.965 -2.965 6.132) 7.429 7.978 ( 1.122 -1.122 -8.437) 8.585 8.107 ( -0.318 0.318 -1.821) 1.875 8.150 ( -0.728 0.728 -3.230) 3.390 8.299 ( -4.124 4.124 -8.584) 10.378 8.358 ( -3.649 3.649 -6.959) 8.663 9.511 ( 5.633 -5.633 10.368) 13.075 9.707 ( 0.073 -0.073 2.442) 2.444 9.730 ( 1.705 -1.705 0.637) 2.494 9.835 ( -1.395 1.395 -0.720) 2.100 9.915 ( -1.579 1.579 6.112) 6.507 10.213 ( 0.616 -0.616 1.521) 1.753 12.620 ( 2.813 -2.813 12.804) 13.408 13.235 ( 2.301 -2.301 -7.182) 7.884 13.443 ( -1.682 1.682 -2.129) 3.192 13.753 ( 0.241 -0.241 -2.109) 2.136 14.010 ( -5.012 5.012 -2.911) 7.662 14.253 ( 1.316 -1.316 -6.791) 7.041======================= Grid point 22 (16/29) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 9.693 -9.693 -1.212) 13.761 1.874 ( 10.701 -10.701 11.537) 19.030 1.953 ( -2.754 2.754 3.722) 5.387 2.125 ( -2.447 2.447 8.522) 9.198 2.426 ( 4.877 -4.877 3.490) 7.730 2.591 ( 0.593 -0.593 -3.894) 3.984 2.896 ( -0.699 0.699 1.088) 1.470 2.936 ( 4.667 -4.667 8.093) 10.443 3.265 ( -13.500 13.500 -6.873) 20.291 3.315 ( 3.933 -3.933 -16.475) 17.389 3.569 ( 6.405 -6.405 10.987) 14.240 3.898 ( 11.349 -11.349 -14.321) 21.510 4.229 ( 2.498 -2.498 3.658) 5.086 4.437 ( -0.769 0.769 10.084) 10.143 4.770 ( -7.212 7.212 -0.578) 10.216 4.974 ( -8.188 8.188 -5.092) 12.649 5.499 ( 7.645 -7.645 7.081) 12.924 6.550 ( -9.109 9.109 -6.956) 14.640 6.624 ( -2.407 2.407 -1.766) 3.834 6.985 ( 8.064 -8.064 -2.104) 11.597 7.030 ( 0.423 -0.423 1.410) 1.532 7.188 ( -6.206 6.206 2.991) 9.272 7.374 ( 7.451 -7.451 1.548) 10.650 7.712 ( 8.514 -8.514 -2.734) 12.348 7.834 ( 1.419 -1.419 8.817) 9.042 7.977 ( -2.796 2.796 2.538) 4.698 8.113 ( -1.309 1.309 -2.331) 2.977 8.190 ( -4.448 4.448 3.413) 7.156 8.310 ( -4.936 4.936 -6.773) 9.726 8.374 ( -3.932 3.932 -6.238) 8.357 9.452 ( 7.260 -7.260 4.887) 11.370 9.709 ( 0.853 -0.853 1.083) 1.621 9.735 ( 0.281 -0.281 2.489) 2.521 9.841 ( -0.433 0.433 -1.987) 2.080 9.926 ( 3.439 -3.439 0.029) 4.863 10.210 ( 0.824 -0.824 0.619) 1.319 12.625 ( 7.065 -7.065 7.049) 12.228 13.176 ( -3.271 3.271 -3.494) 5.797 13.476 ( -2.255 2.255 -0.617) 3.248 13.784 ( -0.081 0.081 6.926) 6.927 14.018 ( -2.073 2.073 -11.130) 11.509 14.226 ( -3.683 3.683 -0.582) 5.241======================= Grid point 23 (17/29) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( 11.738 -11.738 -0.000) 16.600 1.622 ( 14.506 -14.506 -0.000) 20.515 2.094 ( -6.112 6.112 0.000) 8.643 2.274 ( -2.459 2.459 0.000) 3.478 2.351 ( 3.763 -3.763 -0.000) 5.322 2.573 ( -2.317 2.317 0.000) 3.277 2.814 ( 8.380 -8.380 -0.000) 11.850 2.839 ( 7.168 -7.168 -0.000) 10.137 3.129 ( 1.958 -1.958 -0.000) 2.769 3.304 ( 15.470 -15.470 -0.000) 21.878 3.406 ( 1.446 -1.446 -0.000) 2.045 3.763 ( -7.669 7.669 0.000) 10.846 4.060 ( 12.569 -12.569 -0.000) 17.775 4.456 ( 2.562 -2.562 -0.000) 3.623 5.003 ( -10.568 10.568 0.000) 14.945 5.180 ( -9.201 9.201 0.000) 13.013 5.446 ( -0.250 0.250 0.000) 0.353 6.479 ( 9.534 -9.534 -0.000) 13.483 6.776 ( -7.515 7.515 0.000) 10.628 6.828 ( 5.322 -5.322 -0.000) 7.526 6.908 ( 0.263 -0.263 -0.000) 0.372 7.182 ( 8.128 -8.128 -0.000) 11.495 7.459 ( 10.221 -10.221 -0.000) 14.455 7.526 ( -12.123 12.123 0.000) 17.144 7.874 ( -0.642 0.642 0.000) 0.909 8.035 ( -1.542 1.542 0.000) 2.180 8.115 ( -0.302 0.302 0.000) 0.427 8.364 ( -4.377 4.377 0.000) 6.190 8.399 ( -5.315 5.315 0.000) 7.517 8.403 ( -3.730 3.730 0.000) 5.275 9.276 ( 9.674 -9.674 -0.000) 13.681 9.706 ( 0.383 -0.383 -0.000) 0.541 9.741 ( 0.746 -0.746 -0.000) 1.056 9.819 ( 3.943 -3.943 -0.000) 5.577 9.820 ( 0.768 -0.768 -0.000) 1.086 10.159 ( 3.943 -3.943 -0.000) 5.577 12.498 ( 5.759 -5.759 -0.000) 8.144 13.270 ( -5.350 5.350 0.000) 7.566 13.526 ( -2.016 2.016 0.000) 2.852 13.816 ( 3.861 -3.861 -0.000) 5.460 14.004 ( -5.576 5.576 0.000) 7.886 14.346 ( -5.677 5.677 0.000) 8.029======================= Grid point 28 (18/29) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.530 ( -0.000 0.000 12.097) 12.097 1.530 ( -0.000 0.000 12.097) 12.097 2.015 ( 0.000 -0.000 -3.979) 3.979 2.015 ( 0.000 -0.000 -3.979) 3.979 2.625 ( -0.000 0.000 8.262) 8.262 2.836 ( 0.000 -0.000 -5.187) 5.187 2.836 ( 0.000 -0.000 -5.187) 5.187 2.904 ( -0.000 0.000 15.462) 15.462 2.973 ( -0.000 0.000 16.766) 16.766 3.501 ( -0.000 0.000 15.973) 15.973 3.655 ( 0.000 -0.000 -10.975) 10.975 3.887 ( -0.000 0.000 22.784) 22.784 3.887 ( -0.000 0.000 22.784) 22.784 4.359 ( 0.000 -0.000 -7.210) 7.210 4.944 ( 0.000 -0.000 -18.121) 18.121 4.944 ( 0.000 -0.000 -18.121) 18.121 5.774 ( -0.000 0.000 7.917) 7.917 6.269 ( 0.000 -0.000 -2.655) 2.655 6.269 ( 0.000 -0.000 -2.655) 2.655 6.572 ( 0.000 -0.000 -22.508) 22.508 7.390 ( -0.000 0.000 11.138) 11.138 7.390 ( -0.000 0.000 11.138) 11.138 7.417 ( -0.000 0.000 14.752) 14.752 7.835 ( -0.000 0.000 2.507) 2.507 7.943 ( 0.000 -0.000 -2.929) 2.929 8.033 ( -0.000 0.000 0.225) 0.225 8.033 ( -0.000 0.000 0.225) 0.225 8.153 ( 0.000 -0.000 -1.851) 1.851 8.205 ( 0.000 -0.000 -11.453) 11.453 8.263 ( 0.000 -0.000 -9.483) 9.483 9.708 ( -0.000 0.000 2.213) 2.213 9.708 ( -0.000 0.000 2.213) 2.213 9.792 ( -0.000 0.000 0.231) 0.231 9.792 ( -0.000 0.000 0.231) 0.231 9.796 ( -0.000 0.000 17.837) 17.837 10.237 ( -0.000 0.000 1.692) 1.692 12.660 ( -0.000 0.000 15.030) 15.030 13.398 ( 0.000 -0.000 -3.051) 3.051 13.398 ( 0.000 -0.000 -3.051) 3.051 13.605 ( 0.000 -0.000 -20.004) 20.004 13.967 ( -0.000 0.000 6.649) 6.649 14.297 ( 0.000 -0.000 -7.461) 7.461======================= Grid point 29 (19/29) =======================q-point: ( 0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.627 ( 1.189 -1.189 5.176) 5.443 1.806 ( -11.109 11.109 9.229) 18.220 1.965 ( 1.383 -1.383 -0.976) 2.185 2.022 ( -3.345 3.345 -2.014) 5.141 2.708 ( 4.421 -4.421 -2.866) 6.878 2.712 ( 5.303 -5.303 -1.838) 7.722 2.739 ( 0.828 -0.828 10.504) 10.569 2.986 ( -1.047 1.047 -5.710) 5.898 3.129 ( 2.989 -2.989 14.736) 15.331 3.481 ( 2.409 -2.409 -13.804) 14.218 3.720 ( 1.847 -1.847 23.494) 23.639 4.164 ( -0.406 0.406 4.879) 4.913 4.238 ( -5.642 5.642 21.488) 22.921 4.252 ( -0.809 0.809 0.946) 1.485 4.679 ( 2.448 -2.448 -18.507) 18.828 4.734 ( -1.702 1.702 -18.737) 18.891 5.864 ( 3.473 -3.473 13.041) 13.936 6.304 ( -0.842 0.842 -18.942) 18.979 6.308 ( -5.257 5.257 -1.360) 7.558 6.390 ( -10.868 10.868 -1.166) 15.414 7.415 ( 6.067 -6.067 5.766) 10.337 7.445 ( 4.147 -4.147 5.209) 7.845 7.618 ( -0.320 0.320 10.646) 10.656 7.847 ( 1.807 -1.807 -1.365) 2.898 7.897 ( -1.004 1.004 4.851) 5.055 7.992 ( 3.052 -3.052 -1.162) 4.470 8.048 ( -1.277 1.277 -2.277) 2.906 8.106 ( -2.540 2.540 -9.170) 9.849 8.124 ( 1.005 -1.005 -1.719) 2.231 8.202 ( -2.612 2.612 -5.171) 6.355 9.705 ( 2.639 -2.639 4.093) 5.539 9.736 ( -0.096 0.096 2.115) 2.119 9.766 ( 1.542 -1.542 -1.169) 2.474 9.799 ( -0.768 0.768 -0.778) 1.335 10.000 ( -0.487 0.487 12.004) 12.024 10.214 ( 0.396 -0.396 -3.882) 3.922 12.850 ( 1.405 -1.405 17.333) 17.446 13.229 ( 5.014 -5.014 -10.597) 12.750 13.383 ( -1.189 1.189 -1.564) 2.297 13.528 ( -7.483 7.483 -10.129) 14.649 14.033 ( 1.033 -1.033 6.244) 6.413 14.197 ( 0.858 -0.858 -6.949) 7.055======================= Grid point 30 (20/29) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.572 ( 5.807 -5.807 -0.000) 8.212 1.943 ( 0.052 -0.052 -0.000) 0.074 2.096 ( -4.006 4.006 0.000) 5.666 2.102 ( -1.492 1.492 0.000) 2.109 2.566 ( 5.703 -5.703 -0.000) 8.065 2.580 ( 1.779 -1.779 -0.000) 2.516 2.898 ( -7.344 7.344 0.000) 10.385 2.913 ( -0.457 0.457 0.000) 0.646 3.190 ( 6.156 -6.156 -0.000) 8.706 3.238 ( 2.814 -2.814 -0.000) 3.980 3.854 ( 4.880 -4.880 -0.000) 6.901 3.975 ( 5.612 -5.612 -0.000) 7.936 4.336 ( 4.747 -4.747 -0.000) 6.713 4.524 ( 0.496 -0.496 -0.000) 0.701 4.578 ( -6.942 6.942 0.000) 9.817 4.683 ( -10.455 10.455 0.000) 14.785 5.786 ( 10.506 -10.506 -0.000) 14.858 6.277 ( -8.017 8.017 0.000) 11.338 6.469 ( -7.933 7.933 0.000) 11.218 6.746 ( -16.820 16.820 0.000) 23.787 7.226 ( 11.065 -11.065 -0.000) 15.648 7.316 ( 8.030 -8.030 -0.000) 11.356 7.569 ( 6.981 -6.981 -0.000) 9.872 7.854 ( 5.297 -5.297 -0.000) 7.491 7.917 ( -1.910 1.910 0.000) 2.701 7.996 ( 0.341 -0.341 -0.000) 0.482 8.055 ( -1.254 1.254 0.000) 1.774 8.102 ( -2.192 2.192 0.000) 3.100 8.120 ( -5.615 5.615 0.000) 7.941 8.245 ( -3.313 3.313 0.000) 4.686 9.638 ( 5.570 -5.570 -0.000) 7.878 9.730 ( 0.577 -0.577 -0.000) 0.816 9.755 ( -0.095 0.095 0.000) 0.134 9.811 ( -0.818 0.818 0.000) 1.157 10.032 ( 3.963 -3.963 -0.000) 5.605 10.199 ( -1.535 1.535 0.000) 2.171 12.877 ( 8.259 -8.259 -0.000) 11.680 13.082 ( -1.652 1.652 0.000) 2.336 13.416 ( -2.153 2.153 0.000) 3.045 13.670 ( -8.665 8.665 0.000) 12.254 14.017 ( 3.960 -3.960 -0.000) 5.600 14.153 ( -1.704 1.704 0.000) 2.410======================= Grid point 40 (21/29) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.672 ( -0.000 0.000 0.000) 0.000 1.672 ( -0.000 0.000 0.000) 0.000 1.978 ( -0.000 0.000 0.000) 0.000 1.978 ( -0.000 0.000 0.000) 0.000 2.758 ( -0.000 0.000 0.000) 0.000 2.758 ( -0.000 0.000 0.000) 0.000 2.884 ( 0.000 -0.000 -10.276) 10.276 2.884 ( -0.000 0.000 10.276) 10.276 3.350 ( 0.000 -0.000 -14.374) 14.374 3.350 ( -0.000 0.000 14.374) 14.374 4.019 ( 0.000 -0.000 -20.762) 20.762 4.019 ( -0.000 0.000 20.762) 20.762 4.360 ( 0.000 -0.000 -0.000) 0.000 4.360 ( 0.000 -0.000 -0.000) 0.000 4.530 ( -0.000 0.000 0.000) 0.000 4.530 ( -0.000 0.000 0.000) 0.000 6.081 ( 0.000 -0.000 -17.354) 17.354 6.081 ( -0.000 0.000 17.354) 17.354 6.233 ( -0.000 0.000 0.000) 0.000 6.233 ( -0.000 0.000 0.000) 0.000 7.536 ( 0.000 -0.000 -0.000) 0.000 7.536 ( 0.000 -0.000 -0.000) 0.000 7.759 ( 0.000 -0.000 -12.530) 12.530 7.759 ( -0.000 0.000 12.530) 12.530 7.962 ( 0.000 -0.000 -8.086) 8.086 7.962 ( -0.000 0.000 8.086) 8.086 8.031 ( -0.000 0.000 0.000) 0.000 8.031 ( -0.000 0.000 0.000) 0.000 8.133 ( 0.000 -0.000 -1.032) 1.032 8.133 ( -0.000 0.000 1.032) 1.032 9.749 ( -0.000 0.000 0.000) 0.000 9.749 ( -0.000 0.000 0.000) 0.000 9.784 ( -0.000 0.000 0.000) 0.000 9.784 ( -0.000 0.000 0.000) 0.000 10.135 ( 0.000 -0.000 -9.789) 9.789 10.135 ( -0.000 0.000 9.789) 9.789 13.105 ( 0.000 -0.000 -20.851) 20.851 13.105 ( -0.000 0.000 20.851) 20.851 13.358 ( -0.000 0.000 0.000) 0.000 13.358 ( -0.000 0.000 0.000) 0.000 14.126 ( 0.000 -0.000 -6.783) 6.783 14.126 ( -0.000 0.000 6.783) 6.783======================= Grid point 90 (22/29) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( -0.000 -5.237 24.230) 24.789 1.291 ( -0.000 11.743 17.822) 21.343 2.149 ( -0.000 7.063 -1.327) 7.186 2.190 ( 0.000 1.313 -4.789) 4.966 2.413 ( -0.000 1.005 17.714) 17.742 2.495 ( -0.000 9.027 18.233) 20.346 2.581 ( 0.000 1.351 -4.933) 5.114 2.806 ( 0.000 -7.586 -0.601) 7.609 3.038 ( -0.000 4.482 -1.193) 4.638 3.162 ( -0.000 -1.405 9.259) 9.365 3.386 ( -0.000 0.144 14.876) 14.876 3.687 ( -0.000 16.788 17.051) 23.929 3.900 ( 0.000 -1.080 -8.858) 8.924 4.394 ( -0.000 1.356 3.509) 3.762 5.224 ( 0.000 -7.163 -12.310) 14.242 5.288 ( 0.000 -2.071 -12.731) 12.898 5.592 ( 0.000 -7.606 0.378) 7.615 6.316 ( -0.000 2.073 5.644) 6.013 6.497 ( -0.000 12.946 1.405) 13.022 6.957 ( -0.000 -3.670 9.714) 10.384 7.019 ( 0.000 -6.666 -17.923) 19.123 7.082 ( -0.000 1.180 12.138) 12.195 7.234 ( -0.000 8.001 11.892) 14.333 7.806 ( 0.000 -10.074 -3.790) 10.764 7.908 ( 0.000 -0.464 -3.109) 3.144 8.053 ( 0.000 1.422 -1.786) 2.284 8.092 ( -0.000 2.204 0.662) 2.301 8.284 ( -0.000 8.093 -5.865) 9.995 8.456 ( 0.000 -1.331 -8.494) 8.598 8.485 ( 0.000 -1.452 -7.087) 7.234 9.216 ( -0.000 -4.264 20.593) 21.030 9.691 ( -0.000 1.182 0.465) 1.270 9.718 ( -0.000 2.534 2.443) 3.520 9.758 ( -0.000 0.087 2.038) 2.040 9.785 ( -0.000 1.480 1.148) 1.873 10.084 ( -0.000 1.646 9.211) 9.356 12.426 ( -0.000 1.013 5.519) 5.611 13.402 ( 0.000 -5.415 -4.875) 7.286 13.520 ( 0.000 2.030 -3.870) 4.370 13.787 ( -0.000 -0.842 6.453) 6.507 14.066 ( 0.000 0.140 -12.326) 12.327 14.445 ( 0.000 -2.322 -6.768) 7.156======================= Grid point 91 (23/29) =======================q-point: ( 0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.313 ( -1.908 -2.926 22.988) 23.252 1.581 ( 7.144 10.903 14.383) 19.411 2.060 ( 7.230 -1.389 -4.740) 8.756 2.150 ( 3.786 -0.752 -4.021) 5.574 2.430 ( 6.291 -5.850 9.343) 12.692 2.601 ( -3.286 0.567 0.472) 3.368 2.786 ( -2.521 5.416 -0.078) 5.975 2.853 ( -3.585 2.064 3.665) 5.527 3.135 ( -7.593 8.168 -0.562) 11.166 3.317 ( 5.638 8.772 17.096) 20.025 3.581 ( -9.136 -7.343 1.753) 11.852 3.820 ( -7.697 -1.578 3.355) 8.544 4.062 ( 0.533 12.133 13.928) 18.479 4.403 ( 5.158 1.665 -1.565) 5.641 4.955 ( 3.383 -7.377 -13.260) 15.546 5.095 ( -1.190 -2.565 -13.326) 13.623 5.503 ( 6.078 -6.517 6.286) 10.905 6.504 ( -5.734 8.916 5.525) 11.954 6.708 ( -1.925 14.675 2.011) 14.936 6.733 ( -1.490 -2.920 -15.193) 15.543 7.010 ( -0.493 -6.391 8.810) 10.895 7.232 ( -0.366 0.917 5.606) 5.693 7.481 ( -0.384 4.331 6.907) 8.162 7.584 ( 3.765 -10.330 2.430) 11.260 7.830 ( 7.151 -1.062 0.993) 7.298 8.046 ( -1.670 -2.114 -3.871) 4.717 8.125 ( -2.482 0.513 -1.578) 2.985 8.230 ( 4.492 1.565 -7.303) 8.715 8.370 ( -4.228 0.166 -8.027) 9.074 8.416 ( -4.290 0.215 -6.290) 7.617 9.370 ( 3.958 -1.612 14.665) 15.275 9.696 ( 1.520 0.408 1.263) 2.018 9.735 ( 2.561 -0.318 1.425) 2.948 9.827 ( -2.427 1.142 -0.090) 2.684 9.852 ( -3.003 3.134 4.673) 6.378 10.181 ( 0.559 0.895 4.475) 4.598 12.519 ( 3.332 1.847 9.435) 10.175 13.276 ( -0.887 -4.916 -5.900) 7.731 13.493 ( 0.297 1.413 -3.203) 3.513 13.781 ( 7.482 -1.208 2.706) 8.047 14.023 ( -10.010 2.145 -6.594) 12.177 14.321 ( 0.280 -3.419 -7.246) 8.017======================= Grid point 92 (24/29) =======================q-point: (-0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 9.658 0.000 9.658) 13.659 1.685 ( 9.133 -0.000 9.133) 12.916 1.967 ( 5.658 -0.000 5.658) 8.002 2.049 ( 3.011 0.000 3.011) 4.258 2.412 ( 7.610 0.000 7.610) 10.763 2.622 ( -0.470 0.000 -0.470) 0.665 2.846 ( 0.393 0.000 0.393) 0.556 2.892 ( -0.915 0.000 -0.915) 1.294 3.309 ( -8.978 -0.000 -8.978) 12.697 3.423 ( -10.282 0.000 -10.282) 14.541 3.513 ( 7.685 -0.000 7.685) 10.868 4.080 ( 3.333 -0.000 3.333) 4.714 4.229 ( 2.152 0.000 2.152) 3.044 4.266 ( 4.070 -0.000 4.070) 5.755 4.774 ( -3.063 0.000 -3.063) 4.332 4.995 ( -7.789 0.000 -7.789) 11.015 5.464 ( 10.297 0.000 10.297) 14.562 6.594 ( -9.981 0.000 -9.981) 14.116 6.656 ( -1.140 0.000 -1.140) 1.612 7.007 ( 1.517 -0.000 1.517) 2.145 7.022 ( 1.910 0.000 1.910) 2.701 7.103 ( -4.035 0.000 -4.035) 5.706 7.424 ( 7.994 0.000 7.994) 11.305 7.711 ( 3.979 -0.000 3.979) 5.627 7.778 ( 7.544 0.000 7.544) 10.668 7.978 ( -3.008 -0.000 -3.008) 4.254 8.102 ( -1.340 0.000 -1.340) 1.896 8.168 ( -2.168 -0.000 -2.168) 3.067 8.355 ( -7.159 0.000 -7.159) 10.124 8.411 ( -5.910 0.000 -5.910) 8.358 9.426 ( 8.614 0.000 8.614) 12.182 9.698 ( 1.095 0.000 1.095) 1.548 9.721 ( 2.018 0.000 2.018) 2.854 9.850 ( -1.779 0.000 -1.779) 2.515 9.931 ( 1.918 -0.000 1.918) 2.712 10.205 ( 1.040 0.000 1.040) 1.470 12.577 ( 8.796 0.000 8.796) 12.440 13.204 ( -4.009 0.000 -4.009) 5.669 13.479 ( -1.398 0.000 -1.398) 1.977 13.734 ( 3.640 0.000 3.640) 5.148 14.095 ( -8.509 0.000 -8.509) 12.034 14.225 ( -2.257 0.000 -2.257) 3.192======================= Grid point 100 (25/29) =======================q-point: ( 0.50 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.613 ( -0.000 1.375 20.250) 20.297 1.653 ( -0.000 8.653 11.204) 14.156 2.011 ( 0.000 3.272 -7.009) 7.735 2.089 ( -0.000 3.675 -2.571) 4.485 2.612 ( -0.000 0.214 7.377) 7.380 2.674 ( 0.000 -7.589 4.527) 8.837 2.735 ( 0.000 -4.609 -4.581) 6.498 2.894 ( -0.000 -3.740 10.946) 11.567 3.037 ( -0.000 3.104 -0.950) 3.246 3.512 ( -0.000 6.447 21.177) 22.136 3.571 ( 0.000 -8.470 -11.092) 13.956 3.902 ( -0.000 0.444 19.349) 19.354 4.107 ( -0.000 11.788 17.660) 21.233 4.364 ( 0.000 1.310 -6.942) 7.064 4.890 ( 0.000 -4.205 -14.945) 15.525 4.911 ( 0.000 -2.197 -18.291) 18.422 5.707 ( -0.000 -4.680 9.859) 10.913 6.402 ( -0.000 10.297 1.976) 10.485 6.483 ( -0.000 16.183 -2.313) 16.348 6.541 ( 0.000 -2.400 -20.392) 20.532 7.232 ( -0.000 -9.717 10.734) 14.479 7.341 ( -0.000 -4.133 6.791) 7.950 7.525 ( -0.000 5.998 11.742) 13.185 7.769 ( 0.000 -10.912 1.413) 11.003 7.876 ( -0.000 1.919 1.546) 2.464 8.036 ( -0.000 0.343 0.166) 0.381 8.070 ( 0.000 1.046 -2.957) 3.137 8.157 ( 0.000 0.550 -4.386) 4.421 8.223 ( 0.000 0.901 -10.156) 10.196 8.293 ( 0.000 1.456 -8.068) 8.198 9.597 ( -0.000 -5.209 9.636) 10.954 9.720 ( -0.000 0.553 1.823) 1.905 9.780 ( 0.000 -0.840 0.525) 0.990 9.791 ( 0.000 0.237 -0.813) 0.847 9.876 ( -0.000 3.573 10.437) 11.032 10.224 ( -0.000 -0.754 1.245) 1.456 12.663 ( -0.000 0.666 14.102) 14.117 13.272 ( 0.000 -6.398 -6.245) 8.941 13.437 ( -0.000 2.529 -2.329) 3.438 13.727 ( 0.000 5.699 -14.967) 16.016 13.945 ( -0.000 -1.323 6.570) 6.702 14.270 ( 0.000 -2.214 -7.368) 7.694======================= Grid point 101 (26/29) =======================q-point: ( 0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.713 ( 14.784 5.616 4.718) 16.504 1.871 ( -1.373 -4.457 10.236) 11.248 2.028 ( -2.634 5.755 2.850) 6.942 2.123 ( 1.252 1.212 1.131) 2.078 2.590 ( 6.878 -2.559 1.839) 7.565 2.645 ( 2.820 -0.465 -2.292) 3.664 2.771 ( -6.648 5.011 6.021) 10.274 2.924 ( -2.890 -8.774 3.819) 9.996 3.047 ( -4.020 3.591 -3.832) 6.613 3.292 ( -3.785 -12.130 -15.143) 19.768 3.789 ( 11.113 5.179 19.375) 22.929 4.189 ( -0.410 -3.865 8.052) 8.941 4.223 ( 3.399 4.533 -4.736) 7.385 4.363 ( -0.508 -0.123 10.358) 10.371 4.667 ( -1.199 2.120 -9.854) 10.151 4.758 ( -8.199 0.151 -13.639) 15.914 5.757 ( 10.012 -3.597 12.499) 16.413 6.323 ( -8.169 0.522 -15.257) 17.314 6.574 ( 1.201 13.376 1.251) 13.488 6.775 ( -11.179 18.982 1.444) 22.077 7.162 ( 3.164 -12.399 3.075) 13.161 7.224 ( 3.525 -14.526 -2.577) 15.168 7.622 ( 9.382 0.029 5.660) 10.957 7.787 ( -3.507 -1.774 7.048) 8.070 7.943 ( 0.872 1.449 7.256) 7.450 7.953 ( 6.775 0.290 -2.293) 7.158 8.080 ( -2.711 0.468 -1.114) 2.968 8.092 ( 0.001 -0.992 -4.038) 4.158 8.165 ( -6.007 1.671 -8.317) 10.394 8.257 ( -4.977 1.309 -5.868) 7.805 9.621 ( 4.914 -2.699 6.107) 8.290 9.729 ( 1.057 -0.738 0.882) 1.562 9.755 ( 1.129 0.533 0.247) 1.273 9.802 ( -2.618 -0.276 -1.651) 3.107 10.010 ( 2.732 0.172 6.868) 7.394 10.205 ( -0.907 -0.250 -2.152) 2.348 12.809 ( 5.946 -1.298 12.531) 13.931 13.126 ( -0.863 -2.314 -6.833) 7.266 13.447 ( 0.872 2.373 -0.213) 2.537 13.680 ( -7.088 3.652 -7.712) 11.093 14.002 ( 0.863 -0.910 3.348) 3.575 14.167 ( -1.302 -1.130 -5.028) 5.315======================= Grid point 102 (27/29) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.547 ( 21.958 2.903 0.000) 22.149 1.871 ( 3.346 -8.032 -0.000) 8.701 2.080 ( 6.584 2.254 0.000) 6.959 2.138 ( -6.552 -2.377 -0.000) 6.970 2.517 ( 8.333 3.005 0.000) 8.858 2.592 ( 4.076 1.790 0.000) 4.452 2.867 ( -4.566 -13.739 -0.000) 14.478 2.878 ( -1.427 -2.323 -0.000) 2.726 3.120 ( -3.539 -4.659 -0.000) 5.851 3.258 ( -13.099 15.820 0.000) 20.539 3.762 ( 19.437 -11.664 -0.000) 22.668 3.863 ( 15.764 3.059 0.000) 16.058 4.281 ( 6.946 -2.228 -0.000) 7.295 4.443 ( -5.060 -4.540 -0.000) 6.799 4.756 ( -9.069 6.759 0.000) 11.311 4.856 ( -15.895 3.377 0.000) 16.250 5.633 ( 13.978 -0.826 -0.000) 14.003 6.441 ( -16.086 5.512 0.000) 17.004 6.639 ( 4.296 -2.428 -0.000) 4.935 6.954 ( 1.531 -19.883 -0.000) 19.942 7.017 ( 6.709 1.539 0.000) 6.883 7.144 ( -10.321 13.511 0.000) 17.002 7.543 ( 11.930 5.087 0.000) 12.969 7.692 ( 8.463 -7.436 -0.000) 11.266 7.911 ( 3.681 -1.242 -0.000) 3.885 8.019 ( 0.788 1.557 0.000) 1.745 8.076 ( -2.746 0.424 0.000) 2.778 8.166 ( -9.264 1.033 0.000) 9.321 8.219 ( -8.605 1.986 0.000) 8.831 8.296 ( -5.666 1.142 0.000) 5.780 9.540 ( 9.800 -1.270 -0.000) 9.882 9.722 ( 0.978 0.032 -0.000) 0.978 9.761 ( 0.544 0.550 0.000) 0.773 9.808 ( -1.794 -0.803 -0.000) 1.966 9.951 ( 7.277 -2.935 -0.000) 7.847 10.214 ( -0.366 0.162 0.000) 0.400 12.718 ( 11.972 -4.370 -0.000) 12.744 13.147 ( -5.012 3.911 0.000) 6.357 13.468 ( -1.424 0.778 0.000) 1.623 13.793 ( -11.541 0.968 0.000) 11.582 13.941 ( 5.755 -1.634 -0.000) 5.982 14.204 ( -5.627 2.764 0.000) 6.269======================= Grid point 109 (28/29) =======================q-point: (-0.38 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( -0.000 8.900 -3.249) 9.475 1.829 ( 0.000 8.900 3.249) 9.475 2.002 ( 0.000 2.889 -7.341) 7.889 2.002 ( -0.000 2.889 7.341) 7.889 2.665 ( 0.000 -4.231 -0.371) 4.247 2.665 ( 0.000 -4.231 0.371) 4.247 2.869 ( 0.000 -1.246 -11.355) 11.423 2.869 ( -0.000 -1.246 11.355) 11.423 3.229 ( 0.000 -10.645 -15.432) 18.748 3.229 ( -0.000 -10.645 15.432) 18.748 4.033 ( 0.000 4.262 -18.996) 19.468 4.033 ( -0.000 4.262 18.996) 19.468 4.427 ( 0.000 -3.143 -21.019) 21.253 4.427 ( -0.000 -3.143 21.019) 21.253 4.520 ( 0.000 4.292 -15.863) 16.433 4.520 ( -0.000 4.292 15.863) 16.433 6.054 ( 0.000 -1.638 -17.938) 18.013 6.054 ( -0.000 -1.638 17.938) 18.013 6.442 ( -0.000 15.804 -1.067) 15.840 6.442 ( 0.000 15.804 1.067) 15.840 7.385 ( 0.000 -12.073 -2.112) 12.257 7.385 ( 0.000 -12.073 2.112) 12.257 7.768 ( -0.000 0.548 -5.833) 5.859 7.768 ( 0.000 0.548 5.833) 5.859 7.984 ( -0.000 1.581 -4.400) 4.676 7.984 ( 0.000 1.581 4.400) 4.676 8.024 ( 0.000 -0.158 -1.903) 1.910 8.024 ( -0.000 -0.158 1.903) 1.910 8.143 ( -0.000 0.271 -3.635) 3.645 8.143 ( 0.000 0.271 3.635) 3.645 9.738 ( 0.000 -1.348 -3.520) 3.769 9.738 ( -0.000 -1.348 3.520) 3.769 9.766 ( -0.000 -0.594 -1.263) 1.395 9.766 ( 0.000 -0.594 1.263) 1.395 10.132 ( 0.000 -0.190 -8.328) 8.330 10.132 ( -0.000 -0.190 8.328) 8.330 13.038 ( 0.000 -3.373 -14.471) 14.859 13.038 ( -0.000 -3.373 14.471) 14.859 13.455 ( -0.000 5.349 -4.983) 7.311 13.455 ( 0.000 5.349 4.983) 7.311 14.102 ( 0.000 -1.645 -6.559) 6.762 14.102 ( -0.000 -1.645 6.559) 6.762======================= Grid point 180 (29/29) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.910 ( -0.000 -0.000 -1.096) 1.096 1.910 ( 0.000 0.000 1.096) 1.096 2.099 ( -0.000 -0.000 -6.612) 6.612 2.099 ( 0.000 -0.000 6.612) 6.612 2.660 ( 0.000 0.000 -1.473) 1.473 2.660 ( -0.000 0.000 1.473) 1.473 2.829 ( 0.000 -0.000 -2.769) 2.769 2.829 ( -0.000 -0.000 2.769) 2.769 3.022 ( -0.000 -0.000 -1.798) 1.798 3.022 ( 0.000 0.000 1.798) 1.798 4.155 ( 0.000 0.000 -8.851) 8.851 4.155 ( -0.000 -0.000 8.851) 8.851 4.311 ( -0.000 0.000 -7.306) 7.306 4.311 ( 0.000 -0.000 7.306) 7.306 4.599 ( 0.000 0.000 -1.490) 1.490 4.599 ( -0.000 -0.000 1.490) 1.490 6.030 ( -0.000 -0.000 -16.781) 16.781 6.030 ( 0.000 -0.000 16.781) 16.781 6.793 ( -0.000 -0.000 -8.808) 8.808 6.793 ( 0.000 0.000 8.808) 8.808 7.091 ( 0.000 -0.000 -0.681) 0.681 7.091 ( -0.000 -0.000 0.681) 0.681 7.776 ( 0.000 -0.000 -4.641) 4.641 7.776 ( -0.000 -0.000 4.641) 4.641 8.009 ( -0.000 0.000 -1.883) 1.883 8.009 ( 0.000 -0.000 1.883) 1.883 8.027 ( 0.000 -0.000 -5.210) 5.210 8.027 ( -0.000 0.000 5.210) 5.210 8.141 ( -0.000 -0.000 -6.113) 6.113 8.141 ( 0.000 -0.000 6.113) 6.113 9.712 ( -0.000 -0.000 -4.077) 4.077 9.712 ( 0.000 0.000 4.077) 4.077 9.762 ( -0.000 -0.000 -0.049) 0.049 9.762 ( 0.000 -0.000 0.049) 0.049 10.129 ( -0.000 0.000 -6.008) 6.008 10.129 ( 0.000 -0.000 6.008) 6.008 12.994 ( -0.000 -0.000 -8.612) 8.612 12.994 ( 0.000 -0.000 8.612) 8.612 13.530 ( -0.000 -0.000 -7.396) 7.396 13.530 ( 0.000 -0.000 7.396) 7.396 14.075 ( 0.000 -0.000 -5.097) 5.097 14.075 ( -0.000 -0.000 5.097) 5.097=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 1551.116 1551.116 1551.116 0.000 -0.000 -0.000 3/21504 20.0 309.469 309.469 309.469 0.000 -0.000 -0.000 3/21504 30.0 149.540 149.540 149.540 0.000 -0.000 -0.000 3/21504 40.0 94.018 94.018 94.018 0.000 -0.000 -0.000 3/21504 50.0 65.518 65.518 65.518 0.000 -0.000 -0.000 3/21504 60.0 48.446 48.446 48.446 0.000 -0.000 -0.000 3/21504 70.0 37.482 37.482 37.482 0.000 -0.000 -0.000 3/21504 80.0 30.092 30.092 30.092 0.000 -0.000 -0.000 3/21504 90.0 24.904 24.904 24.904 0.000 -0.000 -0.000 3/21504 100.0 21.126 21.126 21.126 0.000 -0.000 -0.000 3/21504 110.0 18.287 18.287 18.287 0.000 -0.000 -0.000 3/21504 120.0 16.094 16.094 16.094 0.000 -0.000 -0.000 3/21504 130.0 14.358 14.358 14.358 0.000 -0.000 -0.000 3/21504 140.0 12.956 12.956 12.956 0.000 -0.000 -0.000 3/21504 150.0 11.802 11.802 11.802 0.000 -0.000 -0.000 3/21504 160.0 10.838 10.838 10.838 0.000 -0.000 -0.000 3/21504 170.0 10.021 10.021 10.021 0.000 -0.000 -0.000 3/21504 180.0 9.320 9.320 9.320 0.000 -0.000 -0.000 3/21504 190.0 8.713 8.713 8.713 0.000 -0.000 -0.000 3/21504 200.0 8.182 8.182 8.182 0.000 -0.000 -0.000 3/21504 210.0 7.714 7.714 7.714 0.000 -0.000 -0.000 3/21504 220.0 7.298 7.298 7.298 0.000 -0.000 -0.000 3/21504 230.0 6.926 6.926 6.926 0.000 -0.000 -0.000 3/21504 240.0 6.590 6.590 6.590 0.000 -0.000 -0.000 3/21504 250.0 6.287 6.287 6.287 0.000 -0.000 -0.000 3/21504 260.0 6.012 6.012 6.012 0.000 -0.000 -0.000 3/21504 270.0 5.760 5.760 5.760 0.000 -0.000 -0.000 3/21504 280.0 5.529 5.529 5.529 0.000 -0.000 -0.000 3/21504 290.0 5.316 5.316 5.316 0.000 -0.000 -0.000 3/21504 300.0 5.120 5.120 5.120 0.000 -0.000 -0.000 3/21504 310.0 4.938 4.938 4.938 0.000 -0.000 -0.000 3/21504 320.0 4.769 4.769 4.769 0.000 -0.000 -0.000 3/21504 330.0 4.611 4.611 4.611 0.000 -0.000 -0.000 3/21504 340.0 4.464 4.464 4.464 0.000 -0.000 -0.000 3/21504 350.0 4.326 4.326 4.326 0.000 -0.000 -0.000 3/21504 360.0 4.197 4.197 4.197 0.000 -0.000 -0.000 3/21504 370.0 4.075 4.075 4.075 0.000 -0.000 -0.000 3/21504 380.0 3.960 3.960 3.960 0.000 -0.000 -0.000 3/21504 390.0 3.852 3.852 3.852 0.000 -0.000 -0.000 3/21504 400.0 3.750 3.750 3.750 0.000 -0.000 -0.000 3/21504 410.0 3.653 3.653 3.653 0.000 -0.000 -0.000 3/21504 420.0 3.561 3.561 3.561 0.000 -0.000 -0.000 3/21504 430.0 3.474 3.474 3.474 0.000 -0.000 -0.000 3/21504 440.0 3.391 3.391 3.391 0.000 -0.000 -0.000 3/21504 450.0 3.311 3.311 3.311 0.000 -0.000 -0.000 3/21504 460.0 3.236 3.236 3.236 0.000 -0.000 -0.000 3/21504 470.0 3.164 3.164 3.164 0.000 -0.000 -0.000 3/21504 480.0 3.095 3.095 3.095 0.000 -0.000 -0.000 3/21504 490.0 3.029 3.029 3.029 0.000 -0.000 -0.000 3/21504 500.0 2.966 2.966 2.966 0.000 -0.000 -0.000 3/21504 510.0 2.906 2.906 2.906 0.000 -0.000 -0.000 3/21504 520.0 2.848 2.848 2.848 0.000 -0.000 -0.000 3/21504 530.0 2.792 2.792 2.792 0.000 -0.000 -0.000 3/21504 540.0 2.739 2.739 2.739 0.000 -0.000 -0.000 3/21504 550.0 2.687 2.687 2.687 0.000 -0.000 -0.000 3/21504 560.0 2.638 2.638 2.638 0.000 -0.000 -0.000 3/21504 570.0 2.590 2.590 2.590 0.000 -0.000 -0.000 3/21504 580.0 2.544 2.544 2.544 0.000 -0.000 -0.000 3/21504 590.0 2.500 2.500 2.500 0.000 -0.000 -0.000 3/21504 600.0 2.457 2.457 2.457 0.000 -0.000 -0.000 3/21504 610.0 2.415 2.415 2.415 0.000 -0.000 -0.000 3/21504 620.0 2.375 2.375 2.375 0.000 -0.000 -0.000 3/21504 630.0 2.337 2.337 2.337 0.000 -0.000 -0.000 3/21504 640.0 2.299 2.299 2.299 0.000 -0.000 -0.000 3/21504 650.0 2.263 2.263 2.263 0.000 -0.000 -0.000 3/21504 660.0 2.228 2.228 2.228 0.000 -0.000 -0.000 3/21504 670.0 2.194 2.194 2.194 0.000 -0.000 -0.000 3/21504 680.0 2.161 2.161 2.161 0.000 -0.000 -0.000 3/21504 690.0 2.129 2.129 2.129 0.000 -0.000 -0.000 3/21504 700.0 2.098 2.098 2.098 0.000 -0.000 -0.000 3/21504 710.0 2.068 2.068 2.068 0.000 -0.000 -0.000 3/21504 720.0 2.038 2.038 2.038 0.000 -0.000 -0.000 3/21504 730.0 2.010 2.010 2.010 0.000 -0.000 -0.000 3/21504 740.0 1.982 1.982 1.982 0.000 -0.000 -0.000 3/21504 750.0 1.955 1.955 1.955 0.000 -0.000 -0.000 3/21504 760.0 1.929 1.929 1.929 0.000 -0.000 -0.000 3/21504 770.0 1.904 1.904 1.904 0.000 -0.000 -0.000 3/21504 780.0 1.879 1.879 1.879 0.000 -0.000 -0.000 3/21504 790.0 1.855 1.855 1.855 0.000 -0.000 -0.000 3/21504 800.0 1.831 1.831 1.831 0.000 -0.000 -0.000 3/21504 810.0 1.808 1.808 1.808 0.000 -0.000 -0.000 3/21504 820.0 1.786 1.786 1.786 0.000 -0.000 -0.000 3/21504 830.0 1.764 1.764 1.764 0.000 -0.000 -0.000 3/21504 840.0 1.743 1.743 1.743 0.000 -0.000 -0.000 3/21504 850.0 1.722 1.722 1.722 0.000 -0.000 -0.000 3/21504 860.0 1.702 1.702 1.702 0.000 -0.000 -0.000 3/21504 870.0 1.682 1.682 1.682 0.000 -0.000 -0.000 3/21504 880.0 1.662 1.662 1.662 0.000 -0.000 -0.000 3/21504 890.0 1.643 1.643 1.643 0.000 -0.000 -0.000 3/21504 900.0 1.625 1.625 1.625 0.000 -0.000 -0.000 3/21504 910.0 1.607 1.607 1.607 0.000 -0.000 -0.000 3/21504 920.0 1.589 1.589 1.589 0.000 -0.000 -0.000 3/21504 930.0 1.572 1.572 1.572 0.000 -0.000 -0.000 3/21504 940.0 1.555 1.555 1.555 0.000 -0.000 -0.000 3/21504 950.0 1.538 1.538 1.538 0.000 -0.000 -0.000 3/21504 960.0 1.522 1.522 1.522 0.000 -0.000 -0.000 3/21504 970.0 1.506 1.506 1.506 0.000 -0.000 -0.000 3/21504 980.0 1.491 1.491 1.491 0.000 -0.000 -0.000 3/21504 990.0 1.476 1.476 1.476 0.000 -0.000 -0.000 3/21504 1000.0 1.461 1.461 1.461 0.000 -0.000 -0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:45:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|