# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ce408fec-9f1b-44f9-a6c3-fb900081887d/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 K2PdCl6 / Fm-3m (225) / materials id 23067](https://mdr.nims.go.jp/datasets/a6190b92-60b4-49ce-89bb-f8fbaaae022e) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:18:04]-------------------------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: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.837059155000000 4.837059155000000 b 4.837059155000000 0.000000000000000 4.837059155000000 c 4.837059155000000 4.837059155000000 0.000000000000000Atomic positions (fractional): *1 Cl 0.23872311487736 0.76127688512264 0.76127688512264 35.453 2 Cl 0.23872311487736 0.76127688512264 0.23872311487736 35.453 3 Cl 0.76127688512264 0.23872311487736 0.76127688512264 35.453 4 Cl 0.76127688512264 0.23872311487736 0.23872311487736 35.453 5 Cl 0.76127688512264 0.76127688512264 0.23872311487736 35.453 6 Cl 0.23872311487736 0.23872311487736 0.76127688512264 35.453 *7 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 8 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.674118310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.674118310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.674118310000001Atomic positions (fractional): *1 Cl 0.76127688512264 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.73872311487736 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.26127688512264 0.00000000000000 35.453 > 3 4 Cl 0.23872311487736 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76127688512264 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73872311487736 35.453 > 6 7 Cl 0.76127688512264 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.23872311487736 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.76127688512264 0.50000000000000 35.453 > 3 10 Cl 0.23872311487736 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26127688512264 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23872311487736 35.453 > 6 13 Cl 0.26127688512264 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.73872311487736 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.26127688512264 0.50000000000000 35.453 > 3 16 Cl 0.73872311487736 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26127688512264 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23872311487736 35.453 > 6 19 Cl 0.26127688512264 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.23872311487736 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.76127688512264 0.00000000000000 35.453 > 3 22 Cl 0.73872311487736 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76127688512264 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73872311487736 35.453 > 6 *25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 7 26 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 8 27 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 7 28 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 8 29 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 7 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 8 31 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 7 32 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 8 *33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 9.674118310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.674118310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.674118310000001Atomic positions (fractional): *1 Cl 0.76127688512264 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.73872311487736 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.26127688512264 0.00000000000000 35.453 > 3 4 Cl 0.23872311487736 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76127688512264 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73872311487736 35.453 > 6 7 Cl 0.76127688512264 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.23872311487736 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.76127688512264 0.50000000000000 35.453 > 3 10 Cl 0.23872311487736 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26127688512264 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23872311487736 35.453 > 6 13 Cl 0.26127688512264 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.73872311487736 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.26127688512264 0.50000000000000 35.453 > 3 16 Cl 0.73872311487736 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26127688512264 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23872311487736 35.453 > 6 19 Cl 0.26127688512264 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.23872311487736 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.76127688512264 0.00000000000000 35.453 > 3 22 Cl 0.73872311487736 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76127688512264 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73872311487736 35.453 > 6 *25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 7 26 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 8 27 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 7 28 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 8 29 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 7 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 8 31 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 7 32 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 8 *33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 9 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9409480 0.0000000 0.0000000 0.0000000 3.9409480 0.0000000 0.0000000 0.0000000 3.9409480-------------------------- Born effective charges -------------------------- 1 Cl -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 2 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 3 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 4 Cl -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 5 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 6 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 7 K 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 8 K 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 9 Pd 1.1514307 0.0000000 0.0000000 0.0000000 1.1514307 0.0000000 0.0000000 0.0000000 1.1514307----------------------------------------------------------------------------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: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 55Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), data: True-----Solver_atoms: 1 -- 36 / 36Time (Solver_compr_matrix_reshape): 0.000Solver_block: 80 / 80 - Time: 0.009Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.009--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 108/108Permutation basis: 1998/1998Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 55Number of blocks in projector: 55Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 42Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 13Use standard eigh solver.Tree of FC basis block matrices:- (55, 51), data: False|-- (13, 13), data: True|-- (42, 38), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 05:18:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:18:06]-------------------------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: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.837059155000000 4.837059155000000 b 4.837059155000000 0.000000000000000 4.837059155000000 c 4.837059155000000 4.837059155000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.23872311487736 0.76127688512264 0.76127688512264 35.453 2 Cl 0.23872311487736 0.76127688512264 0.23872311487736 35.453 3 Cl 0.76127688512264 0.23872311487736 0.76127688512264 35.453 4 Cl 0.76127688512264 0.23872311487736 0.23872311487736 35.453 5 Cl 0.76127688512264 0.76127688512264 0.23872311487736 35.453 6 Cl 0.23872311487736 0.23872311487736 0.76127688512264 35.453 7 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 8 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 9.674118310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.674118310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.674118310000001Atomic positions (fractional): 1 Cl 0.76127688512264 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.73872311487736 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.26127688512264 0.00000000000000 35.453 > 3 4 Cl 0.23872311487736 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76127688512264 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73872311487736 35.453 > 6 7 Cl 0.76127688512264 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.23872311487736 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.76127688512264 0.50000000000000 35.453 > 3 10 Cl 0.23872311487736 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26127688512264 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23872311487736 35.453 > 6 13 Cl 0.26127688512264 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.73872311487736 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.26127688512264 0.50000000000000 35.453 > 3 16 Cl 0.73872311487736 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26127688512264 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23872311487736 35.453 > 6 19 Cl 0.26127688512264 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.23872311487736 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.76127688512264 0.00000000000000 35.453 > 3 22 Cl 0.73872311487736 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76127688512264 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73872311487736 35.453 > 6 25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 25 26 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 26 27 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 25 28 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 26 29 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 25 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 26 31 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 25 32 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 26 33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 33 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 33 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 33 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9409480 0.0000000 0.0000000 0.0000000 3.9409480 0.0000000 0.0000000 0.0000000 3.9409480-------------------------- Born effective charges -------------------------- 1 Cl -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 2 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 3 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 4 Cl -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 5 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 6 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 7 K 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 8 K 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 9 Pd 1.1514307 0.0000000 0.0000000 0.0000000 1.1514307 0.0000000 0.0000000 0.0000000 1.1514307----------------------------------------------------------------------------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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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]Computing fc3[ 33, 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: -0.00000021 (xxx) -0.00000021 (xxx) -0.00000021 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:18:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:18:07]-------------------------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: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.837059155000000 4.837059155000000 b 4.837059155000000 0.000000000000000 4.837059155000000 c 4.837059155000000 4.837059155000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.23872311487736 0.76127688512264 0.76127688512264 35.453 2 Cl 0.23872311487736 0.76127688512264 0.23872311487736 35.453 3 Cl 0.76127688512264 0.23872311487736 0.76127688512264 35.453 4 Cl 0.76127688512264 0.23872311487736 0.23872311487736 35.453 5 Cl 0.76127688512264 0.76127688512264 0.23872311487736 35.453 6 Cl 0.23872311487736 0.23872311487736 0.76127688512264 35.453 7 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 8 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420-------------------------------- supercell ---------------------------------Lattice vectors: a 9.674118310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.674118310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.674118310000001Atomic positions (fractional): 1 Cl 0.76127688512264 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.73872311487736 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.26127688512264 0.00000000000000 35.453 > 3 4 Cl 0.23872311487736 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76127688512264 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73872311487736 35.453 > 6 7 Cl 0.76127688512264 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.23872311487736 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.76127688512264 0.50000000000000 35.453 > 3 10 Cl 0.23872311487736 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26127688512264 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23872311487736 35.453 > 6 13 Cl 0.26127688512264 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.73872311487736 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.26127688512264 0.50000000000000 35.453 > 3 16 Cl 0.73872311487736 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26127688512264 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23872311487736 35.453 > 6 19 Cl 0.26127688512264 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.23872311487736 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.76127688512264 0.00000000000000 35.453 > 3 22 Cl 0.73872311487736 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76127688512264 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73872311487736 35.453 > 6 25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 25 26 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 26 27 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 25 28 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 26 29 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 25 30 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 26 31 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 25 32 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 26 33 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 33 34 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 33 35 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 33 36 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.9409480 0.0000000 0.0000000 0.0000000 3.9409480 0.0000000 0.0000000 0.0000000 3.9409480-------------------------- Born effective charges -------------------------- 1 Cl -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 2 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 3 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 4 Cl -1.4149661 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 5 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 6 Cl -0.2054987 0.0000000 0.0000000 0.0000000 -0.2054987 0.0000000 0.0000000 0.0000000 -1.4149661 7 K 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 8 K 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 0.0000000 0.0000000 0.0000000 1.2502482 9 Pd 1.1514307 0.0000000 0.0000000 0.0000000 1.1514307 0.0000000 0.0000000 0.0000000 1.1514307----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000021 (xxx) -0.00000021 (xxx) -0.00000021 (xxx)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 307, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.137 ( 0.000 0.000 0.000) 0.000 0.137 ( 0.000 0.000 0.000) 0.000 0.137 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.407 ( -11.458 11.458 11.458) 19.847 0.407 ( -11.458 11.458 11.458) 19.847 0.409 ( -10.239 10.239 10.239) 17.734 0.446 ( -11.215 11.215 11.215) 19.425 0.446 ( -11.215 11.215 11.215) 19.425 0.564 ( -16.009 16.009 16.009) 27.729 2.231 ( -0.197 0.197 0.197) 0.340 2.231 ( -0.197 0.197 0.197) 0.340 2.256 ( -1.414 1.414 1.414) 2.449 2.265 ( -1.466 1.466 1.466) 2.539 2.265 ( -1.466 1.466 1.466) 2.539 3.104 ( 1.237 -1.237 -1.237) 2.142 3.804 ( 1.214 -1.214 -1.214) 2.103 3.838 ( -0.726 0.726 0.726) 1.257 3.838 ( -0.726 0.726 0.726) 1.257 4.572 ( 0.953 -0.953 -0.953) 1.651 4.572 ( 0.953 -0.953 -0.953) 1.651 4.572 ( 0.912 -0.912 -0.912) 1.580 5.316 ( 0.433 -0.433 -0.433) 0.749 5.316 ( 0.433 -0.433 -0.433) 0.749 5.344 ( -0.656 0.656 0.656) 1.137 8.659 ( 0.206 -0.206 -0.206) 0.356 8.659 ( 0.206 -0.206 -0.206) 0.356 9.565 ( 0.730 -0.730 -0.730) 1.265 10.448 ( 1.118 -1.118 -1.118) 1.937 10.448 ( 1.118 -1.118 -1.118) 1.937 10.709 ( 1.173 -1.173 -1.173) 2.031======================= Grid point 2 (3/35) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.749 ( -9.128 9.128 9.128) 15.811 0.772 ( -9.495 9.495 9.495) 16.446 0.772 ( -9.495 9.495 9.495) 16.446 0.811 ( -9.673 9.673 9.673) 16.753 0.811 ( -9.673 9.673 9.673) 16.753 1.090 ( -14.275 14.275 14.275) 24.726 2.245 ( -0.666 0.666 0.666) 1.154 2.245 ( -0.666 0.666 0.666) 1.154 2.325 ( -1.789 1.789 1.789) 3.098 2.325 ( -1.789 1.789 1.789) 3.098 2.326 ( -2.590 2.590 2.590) 4.486 3.036 ( 2.759 -2.759 -2.759) 4.779 3.747 ( 1.999 -1.999 -1.999) 3.462 3.875 ( -1.397 1.397 1.397) 2.420 3.875 ( -1.397 1.397 1.397) 2.420 4.524 ( 1.779 -1.779 -1.779) 3.082 4.524 ( 1.779 -1.779 -1.779) 3.082 4.530 ( 1.437 -1.437 -1.437) 2.489 5.297 ( 0.642 -0.642 -0.642) 1.112 5.297 ( 0.642 -0.642 -0.642) 1.112 5.374 ( -0.996 0.996 0.996) 1.725 8.650 ( 0.310 -0.310 -0.310) 0.536 8.650 ( 0.310 -0.310 -0.310) 0.536 9.532 ( 1.142 -1.142 -1.142) 1.978 10.396 ( 1.742 -1.742 -1.742) 3.017 10.396 ( 1.742 -1.742 -1.742) 3.017 10.655 ( 1.811 -1.811 -1.811) 3.137======================= Grid point 3 (4/35) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.020 ( -6.390 6.390 6.390) 11.068 1.047 ( -6.274 6.274 6.274) 10.867 1.047 ( -6.274 6.274 6.274) 10.867 1.094 ( -6.524 6.524 6.524) 11.299 1.094 ( -6.524 6.524 6.524) 11.299 1.529 ( -10.823 10.823 10.823) 18.746 2.278 ( -1.215 1.215 1.215) 2.105 2.278 ( -1.215 1.215 1.215) 2.105 2.374 ( -0.872 0.872 0.872) 1.511 2.374 ( -0.872 0.872 0.872) 1.511 2.430 ( -3.436 3.436 3.436) 5.951 2.912 ( 4.416 -4.416 -4.416) 7.649 3.676 ( 1.930 -1.930 -1.930) 3.343 3.931 ( -1.755 1.755 1.755) 3.040 3.931 ( -1.755 1.755 1.755) 3.040 4.455 ( 2.113 -2.113 -2.113) 3.660 4.455 ( 2.113 -2.113 -2.113) 3.660 4.481 ( 1.325 -1.325 -1.325) 2.296 5.275 ( 0.539 -0.539 -0.539) 0.934 5.275 ( 0.539 -0.539 -0.539) 0.934 5.407 ( -0.875 0.875 0.875) 1.515 8.640 ( 0.265 -0.265 -0.265) 0.460 8.640 ( 0.265 -0.265 -0.265) 0.460 9.493 ( 1.029 -1.029 -1.029) 1.783 10.337 ( 1.563 -1.563 -1.563) 2.707 10.337 ( 1.563 -1.563 -1.563) 2.707 10.594 ( 1.607 -1.607 -1.607) 2.783======================= Grid point 4 (5/35) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.174 ( -2.331 2.331 2.331) 4.037 1.195 ( -2.204 2.204 2.204) 3.817 1.195 ( -2.204 2.204 2.204) 3.817 1.248 ( -2.286 2.286 2.286) 3.959 1.248 ( -2.286 2.286 2.286) 3.959 1.801 ( -4.364 4.364 4.364) 7.559 2.322 ( -1.109 1.109 1.109) 1.920 2.322 ( -1.109 1.109 1.109) 1.920 2.382 ( 0.291 -0.291 -0.291) 0.504 2.382 ( 0.291 -0.291 -0.291) 0.504 2.565 ( -4.505 4.505 4.505) 7.803 2.741 ( 5.304 -5.304 -5.304) 9.187 3.626 ( 0.817 -0.817 -0.817) 1.415 3.983 ( -0.980 0.980 0.980) 1.698 3.983 ( -0.980 0.980 0.980) 1.698 4.394 ( 1.124 -1.124 -1.124) 1.946 4.394 ( 1.124 -1.124 -1.124) 1.946 4.447 ( 0.545 -0.545 -0.545) 0.944 5.262 ( 0.205 -0.205 -0.205) 0.356 5.262 ( 0.205 -0.205 -0.205) 0.356 5.429 ( -0.347 0.347 0.347) 0.600 8.633 ( 0.103 -0.103 -0.103) 0.178 8.633 ( 0.103 -0.103 -0.103) 0.178 9.467 ( 0.413 -0.413 -0.413) 0.716 10.297 ( 0.626 -0.626 -0.626) 1.084 10.297 ( 0.626 -0.626 -0.626) 1.084 10.553 ( 0.638 -0.638 -0.638) 1.105======================= Grid point 10 (6/35) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.181 ( -0.000 0.000 3.225) 3.225 0.433 ( -0.000 0.000 18.424) 18.424 0.433 ( -0.000 0.000 18.424) 18.424 0.587 ( -0.000 0.000 23.168) 23.168 0.587 ( -0.000 0.000 23.168) 23.168 0.704 ( -0.000 0.000 29.387) 29.387 2.214 ( 0.000 -0.000 -1.428) 1.428 2.222 ( 0.000 -0.000 -0.162) 0.162 2.222 ( 0.000 -0.000 -0.162) 0.162 2.273 ( -0.000 0.000 2.611) 2.611 2.273 ( -0.000 0.000 2.611) 2.611 3.147 ( -0.000 0.000 1.816) 1.816 3.827 ( -0.000 0.000 0.147) 0.147 3.827 ( -0.000 0.000 0.147) 0.147 3.828 ( -0.000 0.000 0.175) 0.175 4.551 ( 0.000 -0.000 -3.210) 3.210 4.551 ( 0.000 -0.000 -3.210) 3.210 4.597 ( -0.000 0.000 0.715) 0.715 5.318 ( 0.000 -0.000 -0.498) 0.498 5.318 ( 0.000 -0.000 -0.498) 0.498 5.335 ( -0.000 0.000 0.184) 0.184 8.664 ( -0.000 0.000 0.068) 0.068 8.669 ( -0.000 0.000 0.586) 0.586 9.561 ( 0.000 -0.000 -1.422) 1.422 10.448 ( 0.000 -0.000 -1.618) 1.618 10.448 ( 0.000 -0.000 -1.618) 1.618 10.677 ( 0.000 -0.000 -4.506) 4.506======================= Grid point 11 (7/35) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.456 ( -14.669 14.669 1.635) 20.809 0.713 ( -5.898 5.898 14.747) 16.942 0.740 ( -7.312 7.312 14.923) 18.155 0.873 ( -2.366 2.366 19.939) 20.218 0.883 ( -3.118 3.118 19.800) 20.285 1.086 ( -5.216 5.216 24.259) 25.356 2.201 ( -0.626 0.626 -2.045) 2.228 2.238 ( -1.335 1.335 -0.118) 1.891 2.274 ( -3.664 3.664 0.051) 5.183 2.310 ( -0.219 0.219 3.169) 3.184 2.328 ( -1.657 1.657 3.178) 3.949 3.117 ( 4.096 -4.096 1.931) 6.106 3.781 ( 2.276 -2.276 -0.708) 3.296 3.843 ( -1.097 1.097 0.398) 1.601 3.871 ( -1.625 1.625 1.415) 2.699 4.500 ( 0.506 -0.506 -4.450) 4.507 4.504 ( 0.228 -0.228 -4.301) 4.314 4.587 ( 1.714 -1.714 0.890) 2.582 5.301 ( 0.626 -0.626 -0.684) 1.119 5.306 ( 0.453 -0.453 -0.681) 0.935 5.354 ( -1.165 1.165 0.166) 1.655 8.661 ( 0.328 -0.328 0.091) 0.473 8.666 ( 0.884 -0.884 1.079) 1.651 9.535 ( 0.595 -0.595 -1.786) 1.974 10.405 ( 1.493 -1.493 -2.317) 3.135 10.413 ( 1.098 -1.098 -2.060) 2.580 10.625 ( -0.510 0.510 -5.716) 5.762======================= Grid point 12 (8/35) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( -13.193 13.193 0.908) 18.680 0.996 ( -5.576 5.576 10.492) 13.125 1.047 ( -5.208 5.208 12.095) 14.161 1.123 ( -1.693 1.693 14.474) 14.671 1.149 ( -2.325 2.325 14.510) 14.878 1.467 ( -7.010 7.010 16.400) 19.163 2.201 ( -1.743 1.743 -2.521) 3.526 2.270 ( -1.769 1.769 -0.985) 2.689 2.354 ( -0.231 0.231 3.587) 3.602 2.363 ( -3.589 3.589 -0.207) 5.079 2.413 ( -2.193 2.193 3.891) 4.975 3.013 ( 6.255 -6.255 0.801) 8.882 3.715 ( 2.574 -2.574 -0.580) 3.686 3.885 ( -1.966 1.966 0.752) 2.880 3.930 ( -1.657 1.657 1.975) 3.064 4.431 ( 0.688 -0.688 -4.861) 4.958 4.448 ( 0.164 -0.164 -4.392) 4.398 4.541 ( 2.994 -2.994 0.756) 4.301 5.280 ( 0.546 -0.546 -0.450) 0.893 5.285 ( 0.596 -0.596 -0.711) 1.103 5.385 ( -1.370 1.370 -0.123) 1.941 8.652 ( 0.507 -0.507 0.095) 0.724 8.658 ( 1.023 -1.023 1.516) 2.095 9.498 ( 0.769 -0.769 -1.667) 1.990 10.341 ( 1.355 -1.355 -2.593) 3.224 10.358 ( 1.521 -1.521 -1.935) 2.894 10.570 ( -0.301 0.301 -5.234) 5.251======================= Grid point 13 (9/35) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( -8.601 8.601 0.517) 12.175 1.194 ( -2.987 2.987 6.542) 7.788 1.237 ( -0.846 0.846 8.482) 8.566 1.267 ( 0.643 -0.643 7.937) 7.989 1.304 ( 0.635 -0.635 8.539) 8.586 1.753 ( -5.082 5.082 7.495) 10.384 2.225 ( -2.888 2.888 -2.629) 4.857 2.283 ( -1.293 1.293 -3.211) 3.695 2.403 ( -0.036 0.036 4.386) 4.386 2.407 ( -0.961 0.961 -1.438) 1.978 2.530 ( -3.721 3.721 4.707) 7.060 2.855 ( 7.616 -7.616 0.001) 10.770 3.660 ( 2.035 -2.035 0.731) 2.970 3.945 ( -2.211 2.211 0.832) 3.236 3.979 ( -0.893 0.893 0.504) 1.359 4.372 ( -0.100 0.100 -3.192) 3.195 4.403 ( -0.155 0.155 -3.060) 3.068 4.475 ( 2.948 -2.948 0.314) 4.181 5.265 ( 0.371 -0.371 -0.601) 0.797 5.268 ( 0.342 -0.342 0.167) 0.511 5.410 ( -1.118 1.118 -0.709) 1.733 8.641 ( 0.464 -0.464 0.067) 0.660 8.655 ( 0.981 -0.981 1.919) 2.368 9.467 ( 0.402 -0.402 -1.083) 1.223 10.293 ( 0.414 -0.414 -1.794) 1.887 10.308 ( 1.035 -1.035 -1.273) 1.940 10.527 ( -0.657 0.657 -3.890) 3.999======================= Grid point 14 (10/35) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( -1.121 1.121 0.166) 1.595 1.271 ( 3.196 -3.196 1.007) 4.630 1.275 ( 3.356 -3.356 2.993) 5.611 1.281 ( 0.518 -0.518 3.378) 3.456 1.312 ( 4.541 -4.541 3.290) 7.216 1.835 ( 1.390 -1.390 -1.476) 2.458 2.258 ( -0.615 0.615 -4.512) 4.595 2.263 ( -2.833 2.833 -2.828) 4.904 2.385 ( 0.681 -0.681 -2.213) 2.413 2.449 ( 0.580 -0.580 4.108) 4.189 2.672 ( 4.128 -4.128 0.365) 5.849 2.695 ( -1.560 1.560 5.110) 5.565 3.645 ( 0.812 -0.812 2.461) 2.716 3.968 ( 0.495 -0.495 -2.956) 3.038 3.990 ( -0.786 0.786 0.374) 1.173 4.378 ( -1.727 1.727 0.440) 2.482 4.387 ( -0.071 0.071 -0.177) 0.204 4.432 ( 0.192 -0.192 -0.621) 0.677 5.256 ( -0.094 0.094 -0.390) 0.412 5.268 ( 0.095 -0.095 0.815) 0.826 5.417 ( -0.528 0.528 -1.319) 1.516 8.634 ( 0.219 -0.219 0.015) 0.310 8.657 ( 0.860 -0.860 2.066) 2.397 9.458 ( -0.341 0.341 -0.276) 0.556 10.285 ( -0.788 0.788 -0.272) 1.147 10.288 ( -0.158 0.158 -0.373) 0.435 10.516 ( -1.577 1.577 -2.335) 3.229======================= Grid point 15 (11/35) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 6.745 -6.745 -2.794) 9.940 1.155 ( 6.891 -6.891 -2.814) 10.144 1.162 ( 5.654 -5.654 -1.696) 8.174 1.179 ( 8.406 -8.406 -0.310) 11.893 1.246 ( 4.890 -4.890 0.756) 6.957 1.665 ( 8.799 -8.799 -6.298) 13.946 2.222 ( -0.614 0.614 -3.713) 3.813 2.274 ( -1.199 1.199 -3.626) 4.003 2.343 ( 0.785 -0.785 -1.598) 1.946 2.459 ( 2.059 -2.059 2.657) 3.942 2.519 ( 6.325 -6.325 0.111) 8.946 2.865 ( -4.930 4.930 4.541) 8.320 3.677 ( -0.520 0.520 3.329) 3.409 3.907 ( 0.728 -0.728 -4.263) 4.385 3.981 ( 1.672 -1.672 0.061) 2.366 4.406 ( -1.420 1.420 0.513) 2.073 4.444 ( -2.299 2.299 1.988) 3.811 4.455 ( -2.013 2.013 0.146) 2.851 5.261 ( -0.590 0.590 -0.140) 0.846 5.281 ( -0.147 0.147 1.190) 1.208 5.404 ( 0.136 -0.136 -1.604) 1.616 8.632 ( -0.127 0.127 -0.026) 0.181 8.662 ( 0.656 -0.656 1.813) 2.036 9.476 ( -1.070 1.070 0.339) 1.551 10.307 ( -1.470 1.470 0.316) 2.103 10.320 ( -1.698 1.698 1.066) 2.628 10.545 ( -2.552 2.552 -1.120) 3.779======================= Grid point 16 (12/35) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.855 ( 9.928 -9.928 -4.780) 14.832 0.912 ( 10.169 -10.169 -4.455) 15.055 0.928 ( 11.215 -11.215 -3.293) 16.198 0.960 ( 9.880 -9.880 -2.161) 14.138 1.073 ( 10.316 -10.316 -0.056) 14.589 1.324 ( 14.305 -14.305 -5.436) 20.948 2.207 ( -0.804 0.804 -1.781) 2.113 2.245 ( -0.021 0.021 -3.126) 3.126 2.311 ( 0.942 -0.942 -0.781) 1.544 2.389 ( 4.792 -4.792 -0.367) 6.787 2.414 ( 3.522 -3.522 0.983) 5.076 3.007 ( -3.586 3.586 2.723) 5.757 3.736 ( -1.322 1.322 2.762) 3.335 3.851 ( 0.274 -0.274 -3.201) 3.224 3.929 ( 2.575 -2.575 0.078) 3.642 4.459 ( -2.708 2.708 0.012) 3.830 4.510 ( -2.061 2.061 0.736) 3.007 4.514 ( -1.937 1.937 1.423) 3.087 5.278 ( -0.909 0.909 0.031) 1.287 5.300 ( -0.312 0.312 1.020) 1.111 5.378 ( 0.604 -0.604 -1.256) 1.519 8.638 ( -0.413 0.413 -0.028) 0.584 8.667 ( 0.412 -0.412 1.142) 1.282 9.511 ( -1.431 1.431 0.437) 2.070 10.356 ( -2.250 2.250 0.455) 3.215 10.378 ( -1.961 1.961 1.313) 3.068 10.602 ( -3.002 3.002 -0.449) 4.269======================= Grid point 17 (13/35) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 11.373 -11.373 -0.000) 16.084 0.609 ( 13.018 -13.018 -0.000) 18.410 0.627 ( 12.145 -12.145 -0.000) 17.176 0.676 ( 13.166 -13.166 -0.000) 18.620 0.785 ( 14.369 -14.369 -0.000) 20.321 0.913 ( 18.087 -18.087 -0.000) 25.578 2.215 ( -0.684 0.684 0.000) 0.968 2.222 ( 0.090 -0.090 -0.000) 0.127 2.282 ( 1.221 -1.221 -0.000) 1.727 2.295 ( 3.018 -3.018 -0.000) 4.269 2.333 ( 3.675 -3.675 -0.000) 5.198 3.087 ( -1.967 1.967 0.000) 2.782 3.787 ( -1.420 1.420 0.000) 2.008 3.827 ( 0.059 -0.059 -0.000) 0.083 3.875 ( 2.090 -2.090 -0.000) 2.956 4.521 ( -2.599 2.599 0.000) 3.675 4.556 ( -1.437 1.437 0.000) 2.033 4.560 ( -1.277 1.277 0.000) 1.806 5.300 ( -0.896 0.896 0.000) 1.267 5.314 ( -0.347 0.347 0.000) 0.491 5.354 ( 0.749 -0.749 -0.000) 1.059 8.649 ( -0.493 0.493 0.000) 0.697 8.667 ( 0.206 -0.206 -0.000) 0.291 9.546 ( -1.288 1.288 0.000) 1.821 10.411 ( -2.157 2.157 0.000) 3.050 10.429 ( -1.585 1.585 0.000) 2.241 10.665 ( -2.585 2.585 0.000) 3.656======================= Grid point 20 (14/35) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.261 ( -0.000 0.000 3.424) 3.424 0.833 ( -0.000 0.000 16.214) 16.214 0.833 ( -0.000 0.000 16.214) 16.214 1.080 ( -0.000 0.000 19.009) 19.009 1.080 ( -0.000 0.000 19.009) 19.009 1.323 ( -0.000 0.000 23.900) 23.900 2.168 ( 0.000 -0.000 -2.463) 2.463 2.222 ( -0.000 0.000 0.195) 0.195 2.222 ( -0.000 0.000 0.195) 0.195 2.348 ( -0.000 0.000 3.688) 3.688 2.348 ( -0.000 0.000 3.688) 3.688 3.200 ( -0.000 0.000 2.568) 2.568 3.833 ( -0.000 0.000 0.267) 0.267 3.835 ( -0.000 0.000 0.664) 0.664 3.835 ( -0.000 0.000 0.664) 0.664 4.448 ( 0.000 -0.000 -5.565) 5.565 4.448 ( 0.000 -0.000 -5.565) 5.565 4.619 ( -0.000 0.000 1.128) 1.128 5.302 ( 0.000 -0.000 -0.913) 0.913 5.302 ( 0.000 -0.000 -0.913) 0.913 5.338 ( 0.000 -0.000 -0.002) 0.002 8.666 ( -0.000 0.000 0.104) 0.104 8.697 ( -0.000 0.000 2.001) 2.001 9.519 ( 0.000 -0.000 -2.077) 2.077 10.399 ( 0.000 -0.000 -2.479) 2.479 10.399 ( 0.000 -0.000 -2.479) 2.479 10.532 ( 0.000 -0.000 -7.817) 7.817======================= Grid point 21 (15/35) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.495 ( -13.301 13.301 1.710) 18.888 1.042 ( -2.559 2.559 13.373) 13.854 1.072 ( -4.738 4.738 13.603) 15.164 1.279 ( -0.025 0.025 14.449) 14.449 1.289 ( -0.796 0.796 14.567) 14.611 1.587 ( -1.141 1.141 18.438) 18.508 2.144 ( -0.581 0.581 -2.747) 2.868 2.234 ( -0.635 0.635 -0.034) 0.899 2.268 ( -3.224 3.224 -0.236) 4.566 2.394 ( -0.212 0.212 3.760) 3.772 2.410 ( -1.583 1.583 3.652) 4.284 3.172 ( 4.736 -4.736 2.508) 7.151 3.777 ( 2.776 -2.776 0.488) 3.956 3.859 ( -1.161 1.161 1.130) 1.994 3.900 ( -2.388 2.388 1.035) 3.532 4.378 ( 0.164 -0.164 -5.936) 5.941 4.384 ( -0.348 0.348 -5.882) 5.903 4.610 ( 1.906 -1.906 1.039) 2.889 5.286 ( 0.348 -0.348 -0.558) 0.744 5.286 ( 0.357 -0.357 -0.954) 1.080 5.350 ( -1.064 1.064 -0.527) 1.595 8.663 ( 0.331 -0.331 0.103) 0.479 8.711 ( 1.075 -1.075 2.861) 3.240 9.491 ( 0.399 -0.399 -1.924) 2.005 10.342 ( 1.652 -1.652 -3.209) 3.970 10.360 ( 0.829 -0.829 -2.340) 2.617 10.469 ( -1.884 1.884 -7.215) 7.691======================= Grid point 22 (16/35) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( -12.680 12.680 0.791) 17.950 1.230 ( -1.998 1.998 9.437) 9.851 1.309 ( -2.705 2.705 10.258) 10.948 1.396 ( 1.526 -1.526 8.595) 8.862 1.436 ( 0.277 -0.277 9.993) 10.000 1.774 ( -0.887 0.887 9.330) 9.414 2.141 ( -1.934 1.934 -2.368) 3.617 2.237 ( -0.174 0.174 -1.435) 1.456 2.332 ( -2.776 2.776 -1.695) 4.277 2.444 ( -0.456 0.456 3.651) 3.708 2.502 ( -2.845 2.845 3.542) 5.360 3.055 ( 7.570 -7.570 2.336) 10.958 3.728 ( 2.422 -2.422 1.869) 3.902 3.910 ( -1.824 1.824 1.355) 2.914 3.953 ( -1.387 1.387 -0.349) 1.993 4.319 ( -0.688 0.688 -4.378) 4.485 4.338 ( -1.199 1.199 -4.846) 5.134 4.558 ( 3.304 -3.304 0.697) 4.725 5.266 ( 0.424 -0.424 -0.826) 1.021 5.278 ( 0.202 -0.202 0.343) 0.446 5.368 ( -1.312 1.312 -1.293) 2.262 8.654 ( 0.523 -0.523 0.080) 0.745 8.716 ( 1.535 -1.535 3.219) 3.882 9.462 ( 0.355 -0.355 -1.376) 1.465 10.277 ( 0.547 -0.547 -3.022) 3.119 10.314 ( 0.991 -0.991 -1.691) 2.197 10.441 ( -1.897 1.897 -5.234) 5.882======================= Grid point 23 (17/35) =======================q-point: ( 0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -8.402 8.402 0.386) 11.889 1.334 ( 0.664 -0.664 5.280) 5.363 1.386 ( 2.921 -2.921 3.800) 5.613 1.401 ( 3.902 -3.902 3.408) 6.487 1.504 ( 4.172 -4.172 9.183) 10.915 1.831 ( -0.060 0.060 -1.106) 1.110 2.177 ( -2.666 2.666 -1.200) 3.956 2.209 ( 0.280 -0.280 -2.750) 2.778 2.348 ( -0.876 0.876 -2.512) 2.801 2.493 ( -0.296 0.296 2.966) 2.995 2.624 ( -4.366 4.366 3.072) 6.897 2.891 ( 8.644 -8.644 2.144) 12.411 3.713 ( 1.741 -1.741 3.805) 4.532 3.939 ( 0.410 -0.410 -3.870) 3.914 3.965 ( -1.710 1.710 0.866) 2.568 4.327 ( -2.512 2.512 -0.804) 3.643 4.336 ( -2.349 2.349 -2.474) 4.143 4.484 ( 3.444 -3.444 0.326) 4.882 5.251 ( 0.153 -0.153 -0.564) 0.604 5.283 ( 0.155 -0.155 1.144) 1.165 5.378 ( -1.153 1.153 -1.815) 2.440 8.642 ( 0.497 -0.497 0.039) 0.704 8.714 ( 1.589 -1.589 2.693) 3.507 9.447 ( -0.151 0.151 -0.629) 0.664 10.255 ( -0.952 0.952 -1.441) 1.972 10.283 ( 0.376 -0.376 -0.817) 0.975 10.438 ( -2.133 2.133 -3.259) 4.441======================= Grid point 24 (18/35) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( -1.184 1.184 0.469) 1.740 1.270 ( 6.851 -6.851 -0.376) 9.697 1.294 ( 6.400 -6.400 -0.090) 9.052 1.349 ( 3.259 -3.259 1.764) 4.935 1.422 ( 9.621 -9.621 4.318) 14.275 1.759 ( 3.871 -3.871 -3.629) 6.568 2.177 ( -0.186 0.186 -2.083) 2.099 2.215 ( -1.542 1.542 -1.148) 2.465 2.331 ( -0.025 0.025 -1.525) 1.525 2.517 ( 0.703 -0.703 1.575) 1.862 2.692 ( 6.547 -6.547 0.815) 9.294 2.790 ( -3.703 3.703 2.308) 5.723 3.730 ( 1.157 -1.157 4.397) 4.691 3.870 ( 0.602 -0.602 -4.840) 4.914 3.998 ( -0.366 0.366 0.208) 0.558 4.384 ( -2.846 2.846 -0.117) 4.027 4.396 ( -3.119 3.119 0.631) 4.456 4.423 ( 1.545 -1.545 -0.180) 2.192 5.248 ( -0.309 0.309 -0.236) 0.497 5.294 ( 0.094 -0.094 1.146) 1.154 5.380 ( -0.651 0.651 -1.493) 1.753 8.634 ( 0.252 -0.252 0.003) 0.357 8.705 ( 1.308 -1.308 1.462) 2.358 9.455 ( -0.830 0.830 -0.064) 1.175 10.281 ( -0.728 0.728 -0.140) 1.039 10.283 ( -1.996 1.996 0.016) 2.823 10.466 ( -2.689 2.689 -1.473) 4.078======================= Grid point 25 (19/35) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( 9.735 -9.735 -0.000) 13.767 1.111 ( 8.921 -8.921 -0.000) 12.617 1.139 ( 5.978 -5.978 -0.000) 8.455 1.190 ( 11.826 -11.826 -0.000) 16.724 1.258 ( 5.784 -5.784 -0.000) 8.179 1.577 ( 9.883 -9.883 -0.000) 13.976 2.176 ( -0.790 0.790 0.000) 1.117 2.225 ( -0.245 0.245 0.000) 0.346 2.320 ( 0.288 -0.288 -0.000) 0.407 2.491 ( 2.354 -2.354 -0.000) 3.330 2.527 ( 7.002 -7.002 -0.000) 9.902 2.921 ( -5.136 5.136 0.000) 7.264 3.743 ( 0.172 -0.172 -0.000) 0.244 3.830 ( 0.044 -0.044 -0.000) 0.063 3.983 ( 1.716 -1.716 -0.000) 2.427 4.413 ( -1.038 1.038 0.000) 1.468 4.456 ( -2.893 2.893 0.000) 4.091 4.469 ( -2.698 2.698 0.000) 3.815 5.259 ( -0.726 0.726 0.000) 1.026 5.302 ( -0.105 0.105 0.000) 0.149 5.377 ( 0.037 -0.037 -0.000) 0.052 8.632 ( -0.111 0.111 0.000) 0.157 8.688 ( 0.831 -0.831 -0.000) 1.175 9.480 ( -1.323 1.323 0.000) 1.871 10.311 ( -1.769 1.769 0.000) 2.501 10.336 ( -2.297 2.297 0.000) 3.249 10.526 ( -3.117 3.117 0.000) 4.408======================= Grid point 30 (20/35) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.329 ( -0.000 0.000 2.387) 2.387 1.168 ( -0.000 0.000 12.672) 12.672 1.168 ( -0.000 0.000 12.672) 12.672 1.426 ( -0.000 0.000 10.365) 10.365 1.426 ( -0.000 0.000 10.365) 10.365 1.780 ( -0.000 0.000 15.530) 15.530 2.109 ( 0.000 -0.000 -2.466) 2.466 2.236 ( -0.000 0.000 1.164) 1.164 2.236 ( -0.000 0.000 1.164) 1.164 2.430 ( -0.000 0.000 3.168) 3.168 2.430 ( -0.000 0.000 3.168) 3.168 3.255 ( -0.000 0.000 2.021) 2.021 3.839 ( -0.000 0.000 0.234) 0.234 3.862 ( -0.000 0.000 1.705) 1.705 3.862 ( -0.000 0.000 1.705) 1.705 4.307 ( 0.000 -0.000 -6.335) 6.335 4.307 ( 0.000 -0.000 -6.335) 6.335 4.645 ( -0.000 0.000 1.022) 1.022 5.279 ( 0.000 -0.000 -0.934) 0.934 5.279 ( 0.000 -0.000 -0.934) 0.934 5.333 ( 0.000 -0.000 -0.332) 0.332 8.668 ( -0.000 0.000 0.092) 0.092 8.761 ( -0.000 0.000 3.427) 3.427 9.474 ( 0.000 -0.000 -1.727) 1.727 10.339 ( 0.000 -0.000 -8.285) 8.285 10.343 ( 0.000 -0.000 -2.180) 2.180 10.343 ( 0.000 -0.000 -2.180) 2.180======================= Grid point 31 (21/35) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.528 ( -12.340 12.340 1.059) 17.483 1.310 ( -0.820 0.820 9.614) 9.684 1.348 ( -3.624 3.624 10.074) 11.303 1.506 ( 0.814 -0.814 5.009) 5.140 1.519 ( -0.415 0.415 5.091) 5.125 1.908 ( 1.992 -1.992 9.153) 9.576 2.086 ( -0.581 0.581 -1.903) 2.073 2.243 ( 0.757 -0.757 0.815) 1.346 2.275 ( -1.655 1.655 0.839) 2.486 2.468 ( -0.461 0.461 2.448) 2.533 2.482 ( -1.706 1.706 2.385) 3.393 3.222 ( 4.477 -4.477 1.666) 6.547 3.805 ( 2.106 -2.106 1.924) 3.545 3.896 ( -0.972 0.972 1.921) 2.362 3.914 ( -1.542 1.542 0.033) 2.182 4.246 ( -0.806 0.806 -4.965) 5.095 4.250 ( -1.091 1.091 -5.286) 5.507 4.631 ( 2.085 -2.085 0.688) 3.028 5.266 ( 0.307 -0.307 -0.718) 0.838 5.277 ( -0.494 0.494 -0.204) 0.728 5.333 ( -0.395 0.395 -0.800) 0.976 8.665 ( 0.335 -0.335 0.067) 0.479 8.787 ( 1.142 -1.142 3.222) 3.604 9.453 ( 0.232 -0.232 -1.189) 1.233 10.244 ( 0.405 -0.405 -5.029) 5.062 10.314 ( 0.588 -0.588 -1.525) 1.737 10.345 ( -1.726 1.726 -2.919) 3.805======================= Grid point 32 (22/35) =======================q-point: ( 0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.831 ( -12.376 12.376 0.324) 17.505 1.408 ( 0.105 -0.105 5.421) 5.423 1.483 ( 1.335 -1.335 4.015) 4.437 1.503 ( 2.393 -2.393 0.901) 3.502 1.608 ( -3.915 3.915 4.856) 7.364 1.872 ( 5.369 -5.369 -0.030) 7.593 2.112 ( -2.301 2.301 -0.087) 3.255 2.215 ( 1.695 -1.695 -0.449) 2.439 2.309 ( -0.944 0.944 -0.259) 1.359 2.505 ( -0.742 0.742 1.442) 1.783 2.561 ( -3.225 3.225 1.403) 4.772 3.099 ( 7.382 -7.382 1.186) 10.506 3.799 ( 1.424 -1.424 3.986) 4.466 3.904 ( 0.617 -0.617 -3.626) 3.730 3.941 ( -1.315 1.315 1.032) 2.127 4.246 ( -2.583 2.583 -2.512) 4.433 4.251 ( -2.782 2.782 -1.414) 4.181 4.570 ( 3.477 -3.477 0.281) 4.926 5.251 ( 0.350 -0.350 -0.377) 0.622 5.296 ( -0.501 0.501 1.197) 1.391 5.331 ( -0.783 0.783 -1.688) 2.019 8.655 ( 0.536 -0.536 0.031) 0.759 8.782 ( 1.803 -1.803 1.893) 3.175 9.439 ( 0.079 -0.079 -0.507) 0.519 10.211 ( -1.037 1.037 -2.053) 2.522 10.286 ( 0.640 -0.640 -0.665) 1.123 10.359 ( -1.942 1.942 -1.715) 3.238======================= Grid point 33 (23/35) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( -8.355 8.355 0.000) 11.816 1.418 ( 5.133 -5.133 -0.000) 7.259 1.421 ( 1.782 -1.782 -0.000) 2.521 1.425 ( 4.634 -4.634 -0.000) 6.553 1.679 ( 9.181 -9.181 -0.000) 12.983 1.746 ( -2.592 2.592 0.000) 3.665 2.167 ( -2.273 2.273 0.000) 3.214 2.175 ( 1.086 -1.086 -0.000) 1.536 2.318 ( -0.258 0.258 0.000) 0.365 2.528 ( -0.380 0.380 0.000) 0.538 2.660 ( -4.517 4.517 0.000) 6.388 2.920 ( 8.537 -8.537 -0.000) 12.074 3.816 ( 2.433 -2.433 -0.000) 3.440 3.832 ( 0.105 -0.105 -0.000) 0.148 3.977 ( -1.331 1.331 0.000) 1.882 4.304 ( -3.409 3.409 0.000) 4.821 4.321 ( -3.517 3.517 0.000) 4.974 4.488 ( 3.568 -3.568 -0.000) 5.045 5.244 ( 0.082 -0.082 -0.000) 0.116 5.307 ( 0.313 -0.313 -0.000) 0.442 5.345 ( -1.384 1.384 0.000) 1.957 8.643 ( 0.511 -0.511 -0.000) 0.723 8.750 ( 1.813 -1.813 -0.000) 2.564 9.440 ( -0.373 0.373 0.000) 0.528 10.236 ( -1.882 1.882 0.000) 2.662 10.273 ( 0.114 -0.114 -0.000) 0.161 10.398 ( -2.359 2.359 0.000) 3.336======================= Grid point 40 (24/35) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.367 ( -0.000 0.000 0.846) 0.846 1.399 ( -0.000 0.000 6.729) 6.729 1.399 ( -0.000 0.000 6.729) 6.729 1.546 ( -0.000 0.000 0.784) 0.784 1.546 ( -0.000 0.000 0.784) 0.784 2.022 ( -0.000 0.000 5.368) 5.368 2.066 ( 0.000 -0.000 -1.058) 1.058 2.269 ( -0.000 0.000 1.181) 1.181 2.269 ( -0.000 0.000 1.181) 1.181 2.483 ( -0.000 0.000 1.237) 1.237 2.483 ( -0.000 0.000 1.237) 1.237 3.287 ( -0.000 0.000 0.733) 0.733 3.843 ( -0.000 0.000 0.092) 0.092 3.908 ( -0.000 0.000 1.797) 1.797 3.908 ( -0.000 0.000 1.797) 1.797 4.181 ( 0.000 -0.000 -3.742) 3.742 4.181 ( 0.000 -0.000 -3.742) 3.742 4.662 ( -0.000 0.000 0.411) 0.411 5.263 ( 0.000 -0.000 -0.400) 0.400 5.263 ( 0.000 -0.000 -0.400) 0.400 5.326 ( 0.000 -0.000 -0.226) 0.226 8.670 ( -0.000 0.000 0.036) 0.036 8.832 ( -0.000 0.000 2.041) 2.041 9.445 ( 0.000 -0.000 -0.654) 0.654 10.189 ( 0.000 -0.000 -3.882) 3.882 10.307 ( 0.000 -0.000 -0.861) 0.861 10.307 ( 0.000 -0.000 -0.861) 0.861======================= Grid point 41 (25/35) =======================q-point: (-0.44 -0.56 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( -12.012 12.012 0.000) 16.988 1.444 ( -0.167 0.167 0.000) 0.236 1.502 ( -4.915 4.915 0.000) 6.951 1.538 ( 0.779 -0.779 -0.000) 1.101 1.539 ( 0.708 -0.708 -0.000) 1.001 2.002 ( 4.337 -4.337 -0.000) 6.133 2.072 ( -1.200 1.200 0.000) 1.696 2.257 ( 1.599 -1.599 -0.000) 2.261 2.290 ( -0.897 0.897 0.000) 1.268 2.497 ( -0.575 0.575 0.000) 0.813 2.511 ( -1.776 1.776 0.000) 2.511 3.242 ( 4.221 -4.221 -0.000) 5.969 3.841 ( 0.202 -0.202 -0.000) 0.285 3.906 ( 1.109 -1.109 -0.000) 1.568 3.926 ( -0.617 0.617 0.000) 0.872 4.178 ( -1.663 1.663 0.000) 2.352 4.182 ( -1.965 1.965 0.000) 2.779 4.639 ( 2.160 -2.160 -0.000) 3.054 5.257 ( 0.296 -0.296 -0.000) 0.419 5.275 ( -1.186 1.186 0.000) 1.677 5.322 ( 0.220 -0.220 -0.000) 0.311 8.666 ( 0.337 -0.337 -0.000) 0.477 8.830 ( 1.200 -1.200 -0.000) 1.697 9.439 ( 0.163 -0.163 -0.000) 0.231 10.174 ( -0.706 0.706 0.000) 0.998 10.296 ( 0.491 -0.491 -0.000) 0.695 10.315 ( -1.095 1.095 0.000) 1.549======================= Grid point 104 (26/35) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( -0.000 21.251 1.317) 21.291 0.943 ( -0.000 8.750 14.434) 16.879 0.960 ( -0.000 8.805 12.065) 14.936 1.084 ( -0.000 0.300 18.794) 18.797 1.138 ( -0.000 4.416 14.849) 15.492 1.384 ( -0.000 5.694 20.048) 20.841 2.175 ( 0.000 0.435 -2.528) 2.565 2.225 ( -0.000 0.230 0.312) 0.388 2.333 ( -0.000 7.836 -0.791) 7.875 2.334 ( -0.000 -1.047 3.010) 3.187 2.405 ( -0.000 4.582 4.117) 6.160 3.094 ( 0.000 -7.910 1.887) 8.132 3.767 ( 0.000 -2.146 -0.200) 2.155 3.832 ( -0.000 -0.190 0.507) 0.542 3.918 ( -0.000 3.569 1.612) 3.916 4.437 ( 0.000 -0.892 -4.509) 4.596 4.452 ( 0.000 0.331 -5.711) 5.721 4.577 ( 0.000 -3.596 0.934) 3.715 5.281 ( 0.000 -1.143 -0.707) 1.344 5.302 ( 0.000 0.035 -0.673) 0.673 5.361 ( -0.000 1.239 -0.163) 1.250 8.653 ( 0.000 -1.305 0.444) 1.379 8.682 ( -0.000 -0.330 1.457) 1.494 9.508 ( 0.000 -0.944 -1.882) 2.105 10.358 ( 0.000 -2.367 -2.576) 3.499 10.381 ( 0.000 -1.500 -2.428) 2.854 10.557 ( 0.000 0.539 -6.289) 6.312======================= Grid point 105 (27/35) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( -4.423 18.561 0.774) 19.096 1.160 ( -0.050 5.500 8.660) 10.260 1.211 ( -1.277 7.031 11.494) 13.534 1.280 ( 0.436 0.265 13.492) 13.501 1.310 ( -0.149 0.925 10.202) 10.245 1.650 ( -2.801 4.464 12.372) 13.448 2.161 ( -1.896 0.807 -2.850) 3.517 2.242 ( -1.435 -0.048 0.026) 1.436 2.358 ( -1.684 -2.036 2.586) 3.697 2.403 ( -0.058 6.988 -2.981) 7.597 2.521 ( 0.817 6.840 5.523) 8.829 2.988 ( 3.260 -10.067 1.482) 10.685 3.728 ( 3.349 -1.099 0.788) 3.612 3.864 ( -3.814 -0.031 0.927) 3.925 3.972 ( -0.006 2.587 0.827) 2.716 4.379 ( 0.564 0.354 -5.112) 5.155 4.394 ( -0.521 0.660 -4.096) 4.182 4.528 ( 1.288 -5.024 0.691) 5.232 5.263 ( -0.098 -0.941 -0.364) 1.013 5.291 ( 1.000 0.217 -0.421) 1.106 5.376 ( -1.320 0.855 -0.753) 1.744 8.644 ( 0.007 -1.090 0.482) 1.192 8.692 ( 1.312 -0.146 2.029) 2.421 9.475 ( 0.206 -0.862 -1.529) 1.768 10.303 ( 0.341 -1.322 -2.404) 2.765 10.329 ( 0.663 -1.820 -2.151) 2.894 10.499 ( -1.166 0.071 -5.324) 5.451======================= Grid point 106 (28/35) =======================q-point: ( 0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.129 ( -2.421 12.387 0.431) 12.629 1.248 ( -0.822 -3.563 2.613) 4.494 1.345 ( 3.282 1.331 5.091) 6.202 1.385 ( 2.678 1.556 7.750) 8.346 1.417 ( 4.153 0.004 9.781) 10.626 1.813 ( -2.725 1.813 3.207) 4.583 2.170 ( -3.657 0.812 -3.244) 4.956 2.247 ( -0.616 -0.328 -0.589) 0.913 2.385 ( -2.787 -2.166 1.404) 3.799 2.422 ( 0.287 3.602 -3.514) 5.040 2.667 ( 1.570 9.108 5.839) 10.932 2.835 ( 5.246 -10.371 1.638) 11.737 3.696 ( 3.512 -0.305 2.266) 4.190 3.927 ( -4.087 0.440 0.757) 4.180 3.983 ( 0.410 0.395 -1.523) 1.626 4.328 ( -1.585 0.203 -4.507) 4.782 4.396 ( 0.185 3.420 -0.372) 3.445 4.457 ( 1.297 -5.137 0.303) 5.307 5.254 ( -0.142 -0.419 -0.077) 0.449 5.279 ( 0.941 0.167 0.176) 0.971 5.389 ( -1.696 0.309 -1.387) 2.213 8.639 ( 0.130 -0.419 0.335) 0.552 8.696 ( 2.144 -0.028 2.374) 3.199 9.453 ( -0.131 -0.349 -0.842) 0.921 10.272 ( -0.251 0.076 -1.499) 1.522 10.286 ( -0.072 -1.264 -1.197) 1.743 10.466 ( -2.316 -0.057 -3.778) 4.432======================= Grid point 114 (29/35) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.647 ( -0.000 20.082 1.105) 20.112 1.224 ( -0.000 3.691 10.626) 11.249 1.249 ( -0.000 6.624 11.838) 13.565 1.419 ( -0.000 -1.007 8.854) 8.911 1.429 ( -0.000 0.275 10.570) 10.574 1.770 ( -0.000 -0.586 12.846) 12.860 2.110 ( 0.000 0.158 -2.901) 2.906 2.242 ( -0.000 0.384 1.285) 1.341 2.295 ( -0.000 4.833 -1.767) 5.146 2.404 ( -0.000 -2.207 2.745) 3.522 2.504 ( -0.000 6.163 3.957) 7.325 3.147 ( 0.000 -8.742 2.349) 9.052 3.782 ( 0.000 -1.678 1.484) 2.240 3.855 ( -0.000 -0.536 1.528) 1.619 3.942 ( -0.000 3.396 0.304) 3.410 4.308 ( 0.000 0.077 -6.441) 6.441 4.328 ( 0.000 1.944 -4.578) 4.974 4.598 ( 0.000 -3.969 0.825) 4.054 5.270 ( 0.000 -0.710 -0.282) 0.764 5.286 ( 0.000 0.489 -0.702) 0.855 5.347 ( 0.000 0.884 -0.976) 1.316 8.659 ( 0.000 -0.787 0.172) 0.806 8.740 ( -0.000 -1.283 3.281) 3.523 9.466 ( 0.000 -0.563 -1.561) 1.659 10.288 ( 0.000 -1.466 -3.723) 4.001 10.327 ( 0.000 -1.403 -2.134) 2.554 10.410 ( 0.000 2.424 -5.466) 5.979======================= Grid point 115 (30/35) =======================q-point: ( 0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.912 ( -4.270 18.037 0.511) 18.543 1.337 ( 0.223 -2.210 6.432) 6.804 1.428 ( 2.286 2.146 6.197) 6.945 1.477 ( 0.553 0.170 5.981) 6.009 1.540 ( -0.682 1.870 7.633) 7.888 1.843 ( 1.150 -2.945 3.908) 5.027 2.094 ( -2.748 0.111 -2.467) 3.694 2.251 ( 1.929 0.921 0.556) 2.209 2.326 ( -1.064 3.269 -2.390) 4.187 2.413 ( -2.825 -3.505 1.815) 4.854 2.631 ( 1.281 9.318 3.623) 10.080 3.038 ( 3.515 -10.747 2.141) 11.508 3.773 ( 3.138 -0.476 3.053) 4.404 3.892 ( -3.400 -0.408 1.184) 3.624 3.959 ( 0.363 1.142 -1.849) 2.203 4.248 ( -1.907 0.026 -5.145) 5.487 4.333 ( 0.016 5.158 -1.710) 5.435 4.541 ( 1.366 -5.421 0.450) 5.608 5.261 ( 0.513 -0.261 0.014) 0.576 5.286 ( 0.107 0.376 0.243) 0.460 5.347 ( -1.176 0.567 -1.675) 2.124 8.651 ( 0.187 -0.739 0.172) 0.782 8.755 ( 1.327 -1.080 2.887) 3.356 9.446 ( 0.009 -0.350 -0.923) 0.987 10.243 ( -0.130 0.492 -2.714) 2.761 10.287 ( -0.053 -1.632 -1.394) 2.147 10.391 ( -1.383 1.540 -3.414) 3.992======================= Grid point 116 (31/35) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( -2.490 12.574 0.231) 12.820 1.282 ( 0.022 -12.804 0.589) 12.817 1.443 ( 4.829 0.805 2.861) 5.670 1.495 ( 5.131 -0.124 1.948) 5.490 1.623 ( 6.487 -3.722 7.717) 10.746 1.798 ( -0.098 0.285 -3.969) 3.980 2.107 ( -4.036 -1.197 -1.704) 4.542 2.243 ( 2.527 2.079 -0.011) 3.273 2.337 ( 0.122 2.141 -1.669) 2.717 2.427 ( -5.053 -4.790 0.780) 7.007 2.764 ( 2.473 10.813 2.281) 11.324 2.881 ( 5.303 -10.297 1.414) 11.669 3.777 ( 2.857 -0.585 4.494) 5.357 3.889 ( 0.744 -0.328 -4.337) 4.412 3.964 ( -2.155 0.514 0.395) 2.250 4.248 ( -5.262 0.001 -1.983) 5.623 4.396 ( 0.162 6.844 0.145) 6.848 4.462 ( 1.468 -5.579 0.148) 5.771 5.253 ( 0.737 0.339 -0.083) 0.816 5.295 ( -0.005 -0.346 1.090) 1.143 5.349 ( -1.775 0.436 -1.702) 2.498 8.643 ( 0.368 -0.232 0.083) 0.443 8.750 ( 2.256 -0.688 1.616) 2.859 9.440 ( -0.431 0.146 -0.285) 0.537 10.244 ( -1.221 1.683 -0.784) 2.222 10.265 ( -0.844 -0.981 -0.572) 1.415 10.398 ( -2.592 0.935 -1.662) 3.218======================= Grid point 117 (32/35) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( 0.464 -17.814 -0.000) 17.821 1.239 ( 2.986 4.168 0.000) 5.127 1.397 ( 6.235 -0.223 -0.000) 6.239 1.407 ( 9.444 -2.837 -0.000) 9.861 1.471 ( 11.505 -6.941 -0.000) 13.436 1.766 ( 5.381 -0.133 -0.000) 5.383 2.123 ( -3.411 -1.190 0.000) 3.613 2.239 ( 1.628 1.255 0.000) 2.055 2.344 ( 1.321 2.354 0.000) 2.699 2.431 ( -5.355 -6.166 -0.000) 8.167 2.691 ( 6.371 -9.240 -0.000) 11.223 2.899 ( 1.943 11.584 0.000) 11.746 3.774 ( 2.381 -0.947 -0.000) 2.563 3.840 ( 0.980 0.644 0.000) 1.173 3.989 ( -1.181 -0.571 -0.000) 1.312 4.310 ( -6.693 -0.084 0.000) 6.694 4.397 ( -0.228 -3.870 -0.000) 3.877 4.474 ( 0.404 6.533 0.000) 6.545 5.252 ( 0.222 0.691 0.000) 0.726 5.298 ( -0.192 -0.509 -0.000) 0.544 5.361 ( -1.437 -0.080 0.000) 1.440 8.640 ( 0.489 0.488 0.000) 0.691 8.726 ( 2.450 -0.220 -0.000) 2.460 9.452 ( -1.054 0.632 0.000) 1.229 10.271 ( -1.775 0.146 0.000) 1.781 10.284 ( -2.018 2.146 0.000) 2.946 10.435 ( -4.099 0.401 0.000) 4.119======================= Grid point 124 (33/35) =======================q-point: ( 0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( 0.000 19.386 0.431) 19.390 1.432 ( -0.000 0.895 6.978) 7.035 1.469 ( -0.000 5.442 6.743) 8.665 1.521 ( -0.000 -1.941 -0.045) 1.942 1.556 ( -0.000 1.098 0.841) 1.383 1.961 ( -0.000 -5.071 3.947) 6.426 2.055 ( 0.000 -0.732 -1.471) 1.643 2.271 ( 0.000 0.905 -0.295) 0.952 2.277 ( -0.000 0.538 1.214) 1.328 2.450 ( -0.000 -2.801 1.087) 3.005 2.571 ( -0.000 7.366 1.569) 7.531 3.188 ( 0.000 -8.185 1.031) 8.250 3.829 ( -0.000 -0.304 2.074) 2.096 3.897 ( -0.000 -0.863 1.668) 1.878 3.929 ( 0.000 0.917 -1.243) 1.545 4.181 ( 0.000 -0.015 -3.731) 3.731 4.248 ( 0.000 5.377 -1.959) 5.723 4.611 ( -0.000 -4.238 0.324) 4.251 5.269 ( -0.000 0.340 0.124) 0.362 5.273 ( 0.000 0.809 -0.300) 0.862 5.324 ( -0.000 -0.153 -0.752) 0.768 8.662 ( 0.000 -0.642 0.050) 0.644 8.808 ( -0.000 -1.627 1.962) 2.549 9.441 ( -0.000 -0.309 -0.584) 0.661 10.199 ( 0.000 0.924 -2.830) 2.977 10.291 ( 0.000 -1.339 -0.843) 1.582 10.335 ( 0.000 1.904 -1.352) 2.336======================= Grid point 125 (34/35) =======================q-point: (-0.33 -0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( -4.230 17.837 0.000) 18.332 1.422 ( 0.003 -9.395 -0.000) 9.395 1.492 ( 4.282 2.951 0.000) 5.200 1.546 ( 2.013 0.288 -0.000) 2.034 1.644 ( -5.471 6.900 0.000) 8.806 1.863 ( 6.062 -7.661 -0.000) 9.769 2.065 ( -4.116 -1.298 0.000) 4.316 2.254 ( 3.352 1.766 0.000) 3.789 2.307 ( -1.119 0.960 0.000) 1.474 2.435 ( -3.171 -4.077 -0.000) 5.165 2.674 ( 1.445 10.241 0.000) 10.342 3.065 ( 3.469 -10.475 -0.000) 11.034 3.845 ( 0.718 0.756 0.000) 1.043 3.875 ( 2.462 -1.551 -0.000) 2.910 3.936 ( -2.025 0.277 0.000) 2.043 4.180 ( -3.633 0.022 0.000) 3.633 4.314 ( 0.004 7.168 0.000) 7.168 4.547 ( 1.378 -5.579 -0.000) 5.747 5.260 ( 1.378 0.457 -0.000) 1.452 5.303 ( -2.071 1.053 0.000) 2.323 5.312 ( 0.104 -0.620 -0.000) 0.629 8.653 ( 0.246 -0.634 -0.000) 0.680 8.794 ( 1.368 -1.392 -0.000) 1.952 9.435 ( -0.071 -0.136 -0.000) 0.154 10.204 ( -0.742 1.792 0.000) 1.940 10.270 ( -0.323 -1.581 -0.000) 1.614 10.353 ( -1.098 1.591 0.000) 1.934======================= Grid point 209 (35/35) =======================q-point: ( 0.67 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.09e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.105 ( -0.000 17.485 0.186) 17.486 1.283 ( 0.000 -12.716 0.881) 12.746 1.528 ( 0.000 0.411 4.156) 4.176 1.545 ( -0.000 0.631 2.736) 2.808 1.669 ( -0.000 8.455 5.135) 9.893 1.811 ( 0.000 -7.419 -0.595) 7.443 2.046 ( -0.000 0.141 -2.605) 2.609 2.284 ( 0.000 -0.160 1.605) 1.613 2.333 ( 0.000 4.198 -2.272) 4.773 2.366 ( 0.000 -4.004 0.460) 4.031 2.797 ( 0.000 11.362 2.483) 11.630 2.946 ( -0.000 -11.847 1.374) 11.927 3.841 ( -0.000 1.233 2.955) 3.202 3.871 ( -0.000 -1.310 1.288) 1.837 3.939 ( -0.000 0.091 -2.632) 2.634 4.181 ( 0.000 -0.024 -3.694) 3.694 4.398 ( -0.000 7.003 0.100) 7.004 4.480 ( 0.000 -6.856 0.152) 6.858 5.270 ( 0.000 -0.261 1.263) 1.290 5.294 ( 0.000 0.906 -0.091) 0.911 5.319 ( 0.000 -0.354 -1.885) 1.918 8.648 ( 0.000 -0.319 0.151) 0.353 8.781 ( 0.000 -0.399 1.661) 1.708 9.435 ( 0.000 -0.148 -0.369) 0.398 10.231 ( 0.000 1.702 -1.368) 2.183 10.250 ( 0.000 -2.046 -0.796) 2.195 10.367 ( 0.000 0.522 -1.457) 1.548=================== 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 3/19683 10.0 1.620 1.620 1.620 0.000 -0.000 -0.000 3/19683 20.0 1.175 1.175 1.175 0.000 -0.000 -0.000 3/19683 30.0 0.826 0.826 0.826 0.000 -0.000 -0.000 3/19683 40.0 0.633 0.633 0.633 0.000 -0.000 -0.000 3/19683 50.0 0.514 0.514 0.514 0.000 -0.000 -0.000 3/19683 60.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/19683 70.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/19683 80.0 0.334 0.334 0.334 0.000 -0.000 -0.000 3/19683 90.0 0.300 0.300 0.300 0.000 -0.000 -0.000 3/19683 100.0 0.273 0.273 0.273 0.000 -0.000 -0.000 3/19683 110.0 0.251 0.251 0.251 0.000 -0.000 -0.000 3/19683 120.0 0.232 0.232 0.232 0.000 -0.000 -0.000 3/19683 130.0 0.216 0.216 0.216 0.000 -0.000 -0.000 3/19683 140.0 0.203 0.203 0.203 0.000 -0.000 -0.000 3/19683 150.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/19683 160.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/19683 170.0 0.171 0.171 0.171 0.000 -0.000 -0.000 3/19683 180.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/19683 190.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/19683 200.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/19683 210.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/19683 220.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/19683 230.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/19683 240.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/19683 250.0 0.122 0.122 0.122 0.000 -0.000 -0.000 3/19683 260.0 0.118 0.118 0.118 0.000 -0.000 -0.000 3/19683 270.0 0.114 0.114 0.114 0.000 -0.000 -0.000 3/19683 280.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/19683 290.0 0.107 0.107 0.107 0.000 -0.000 -0.000 3/19683 300.0 0.104 0.104 0.104 0.000 -0.000 -0.000 3/19683 310.0 0.101 0.101 0.101 0.000 -0.000 -0.000 3/19683 320.0 0.098 0.098 0.098 0.000 -0.000 -0.000 3/19683 330.0 0.096 0.096 0.096 0.000 -0.000 -0.000 3/19683 340.0 0.093 0.093 0.093 0.000 -0.000 -0.000 3/19683 350.0 0.091 0.091 0.091 0.000 -0.000 -0.000 3/19683 360.0 0.089 0.089 0.089 0.000 -0.000 -0.000 3/19683 370.0 0.086 0.086 0.086 0.000 -0.000 -0.000 3/19683 380.0 0.084 0.084 0.084 0.000 -0.000 -0.000 3/19683 390.0 0.082 0.082 0.082 0.000 -0.000 -0.000 3/19683 400.0 0.081 0.081 0.081 0.000 -0.000 -0.000 3/19683 410.0 0.079 0.079 0.079 0.000 -0.000 -0.000 3/19683 420.0 0.077 0.077 0.077 0.000 -0.000 -0.000 3/19683 430.0 0.076 0.076 0.076 0.000 -0.000 -0.000 3/19683 440.0 0.074 0.074 0.074 0.000 -0.000 -0.000 3/19683 450.0 0.073 0.073 0.073 0.000 -0.000 -0.000 3/19683 460.0 0.071 0.071 0.071 0.000 -0.000 -0.000 3/19683 470.0 0.070 0.070 0.070 0.000 -0.000 -0.000 3/19683 480.0 0.068 0.068 0.068 0.000 -0.000 -0.000 3/19683 490.0 0.067 0.067 0.067 0.000 -0.000 -0.000 3/19683 500.0 0.066 0.066 0.066 0.000 -0.000 -0.000 3/19683 510.0 0.065 0.065 0.065 0.000 -0.000 -0.000 3/19683 520.0 0.064 0.064 0.064 0.000 -0.000 -0.000 3/19683 530.0 0.063 0.063 0.063 0.000 -0.000 -0.000 3/19683 540.0 0.061 0.061 0.061 0.000 -0.000 -0.000 3/19683 550.0 0.060 0.060 0.060 0.000 -0.000 -0.000 3/19683 560.0 0.059 0.059 0.059 0.000 -0.000 -0.000 3/19683 570.0 0.059 0.059 0.059 0.000 -0.000 -0.000 3/19683 580.0 0.058 0.058 0.058 0.000 -0.000 -0.000 3/19683 590.0 0.057 0.057 0.057 0.000 -0.000 -0.000 3/19683 600.0 0.056 0.056 0.056 0.000 -0.000 -0.000 3/19683 610.0 0.055 0.055 0.055 0.000 -0.000 -0.000 3/19683 620.0 0.054 0.054 0.054 0.000 -0.000 -0.000 3/19683 630.0 0.053 0.053 0.053 0.000 -0.000 -0.000 3/19683 640.0 0.053 0.053 0.053 0.000 -0.000 -0.000 3/19683 650.0 0.052 0.052 0.052 0.000 -0.000 -0.000 3/19683 660.0 0.051 0.051 0.051 0.000 -0.000 -0.000 3/19683 670.0 0.051 0.051 0.051 0.000 -0.000 -0.000 3/19683 680.0 0.050 0.050 0.050 0.000 -0.000 -0.000 3/19683 690.0 0.049 0.049 0.049 0.000 -0.000 -0.000 3/19683 700.0 0.049 0.049 0.049 0.000 -0.000 -0.000 3/19683 710.0 0.048 0.048 0.048 0.000 -0.000 -0.000 3/19683 720.0 0.047 0.047 0.047 0.000 -0.000 -0.000 3/19683 730.0 0.047 0.047 0.047 0.000 -0.000 -0.000 3/19683 740.0 0.046 0.046 0.046 0.000 -0.000 -0.000 3/19683 750.0 0.046 0.046 0.046 0.000 -0.000 -0.000 3/19683 760.0 0.045 0.045 0.045 0.000 -0.000 -0.000 3/19683 770.0 0.044 0.044 0.044 0.000 -0.000 -0.000 3/19683 780.0 0.044 0.044 0.044 0.000 -0.000 -0.000 3/19683 790.0 0.043 0.043 0.043 0.000 -0.000 -0.000 3/19683 800.0 0.043 0.043 0.043 0.000 -0.000 -0.000 3/19683 810.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/19683 820.0 0.042 0.042 0.042 0.000 -0.000 -0.000 3/19683 830.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/19683 840.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/19683 850.0 0.041 0.041 0.041 0.000 -0.000 -0.000 3/19683 860.0 0.040 0.040 0.040 0.000 -0.000 -0.000 3/19683 870.0 0.040 0.040 0.040 0.000 -0.000 -0.000 3/19683 880.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/19683 890.0 0.039 0.039 0.039 0.000 -0.000 -0.000 3/19683 900.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/19683 910.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/19683 920.0 0.038 0.038 0.038 0.000 -0.000 -0.000 3/19683 930.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/19683 940.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/19683 950.0 0.037 0.037 0.037 0.000 -0.000 -0.000 3/19683 960.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/19683 970.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/19683 980.0 0.036 0.036 0.036 0.000 -0.000 -0.000 3/19683 990.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/19683 1000.0 0.035 0.035 0.035 0.000 -0.000 -0.000 3/19683Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:18:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|