# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/1afc1bb0-fb6b-46cd-9e9f-4efe3e2cfd4d/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 Rb2SeCl6 / Fm-3m (225) / materials id 27829](https://mdr.nims.go.jp/datasets/97f54d7d-f02a-4e1c-a220-acbc8681a296) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:33:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 5.003349180000000 5.003349180000000 b 5.003349180000000 0.000000000000000 5.003349180000000 c 5.003349180000000 5.003349180000000 0.000000000000000Atomic positions (fractional): *1 Cl 0.24028111248264 0.24028111248264 0.75971888751736 35.453 2 Cl 0.24028111248264 0.75971888751736 0.24028111248264 35.453 3 Cl 0.75971888751736 0.24028111248264 0.75971888751736 35.453 4 Cl 0.75971888751736 0.75971888751736 0.24028111248264 35.453 5 Cl 0.24028111248264 0.75971888751736 0.75971888751736 35.453 6 Cl 0.75971888751736 0.24028111248264 0.24028111248264 35.453 *7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.006698360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.006698360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.006698360000000Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.74028111248264 35.453 > 1 2 Cl 0.50000000000000 0.74028111248264 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25971888751736 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75971888751736 35.453 > 4 5 Cl 0.75971888751736 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.24028111248264 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24028111248264 35.453 > 1 8 Cl 0.50000000000000 0.24028111248264 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75971888751736 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25971888751736 35.453 > 4 11 Cl 0.75971888751736 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.24028111248264 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24028111248264 35.453 > 1 14 Cl 0.00000000000000 0.74028111248264 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25971888751736 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25971888751736 35.453 > 4 17 Cl 0.25971888751736 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.74028111248264 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74028111248264 35.453 > 1 20 Cl 0.00000000000000 0.24028111248264 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75971888751736 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75971888751736 35.453 > 4 23 Cl 0.25971888751736 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.74028111248264 0.50000000000000 0.00000000000000 35.453 > 6 *25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 7 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 7 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 7 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 7 *29 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 10.006698360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.006698360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.006698360000000Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.74028111248264 35.453 > 1 2 Cl 0.50000000000000 0.74028111248264 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25971888751736 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75971888751736 35.453 > 4 5 Cl 0.75971888751736 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.24028111248264 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24028111248264 35.453 > 1 8 Cl 0.50000000000000 0.24028111248264 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75971888751736 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25971888751736 35.453 > 4 11 Cl 0.75971888751736 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.24028111248264 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24028111248264 35.453 > 1 14 Cl 0.00000000000000 0.74028111248264 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25971888751736 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25971888751736 35.453 > 4 17 Cl 0.25971888751736 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.74028111248264 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74028111248264 35.453 > 1 20 Cl 0.00000000000000 0.24028111248264 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75971888751736 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75971888751736 35.453 > 4 23 Cl 0.25971888751736 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.74028111248264 0.50000000000000 0.00000000000000 35.453 > 6 *25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 7 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 7 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 7 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 7 *29 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.5590581 0.0000000 0.0000000 0.0000000 3.5590581 0.0000000 0.0000000 0.0000000 3.5590581-------------------------- Born effective charges -------------------------- 1 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 2 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 3 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 4 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 5 Cl -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 6 Cl -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 7 Se 3.9721677 0.0000000 0.0000000 0.0000000 3.9721677 0.0000000 0.0000000 0.0000000 3.9721677 8 Rb 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 9 Rb 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048----------------------------------------------------------------------------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: 0.006Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006--------------------------------- 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 06:33:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:33:51]-------------------------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 5.003349180000000 5.003349180000000 b 5.003349180000000 0.000000000000000 5.003349180000000 c 5.003349180000000 5.003349180000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.24028111248264 0.24028111248264 0.75971888751736 35.453 2 Cl 0.24028111248264 0.75971888751736 0.24028111248264 35.453 3 Cl 0.75971888751736 0.24028111248264 0.75971888751736 35.453 4 Cl 0.75971888751736 0.75971888751736 0.24028111248264 35.453 5 Cl 0.24028111248264 0.75971888751736 0.75971888751736 35.453 6 Cl 0.75971888751736 0.24028111248264 0.24028111248264 35.453 7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 10.006698360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.006698360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.006698360000000Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.74028111248264 35.453 > 1 2 Cl 0.50000000000000 0.74028111248264 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25971888751736 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75971888751736 35.453 > 4 5 Cl 0.75971888751736 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.24028111248264 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24028111248264 35.453 > 1 8 Cl 0.50000000000000 0.24028111248264 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75971888751736 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25971888751736 35.453 > 4 11 Cl 0.75971888751736 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.24028111248264 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24028111248264 35.453 > 1 14 Cl 0.00000000000000 0.74028111248264 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25971888751736 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25971888751736 35.453 > 4 17 Cl 0.25971888751736 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.74028111248264 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74028111248264 35.453 > 1 20 Cl 0.00000000000000 0.24028111248264 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75971888751736 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75971888751736 35.453 > 4 23 Cl 0.25971888751736 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.74028111248264 0.50000000000000 0.00000000000000 35.453 > 6 25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 25 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 25 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 25 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 25 29 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 30----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.5590581 0.0000000 0.0000000 0.0000000 3.5590581 0.0000000 0.0000000 0.0000000 3.5590581-------------------------- Born effective charges -------------------------- 1 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 2 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 3 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 4 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 5 Cl -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 6 Cl -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 7 Se 3.9721677 0.0000000 0.0000000 0.0000000 3.9721677 0.0000000 0.0000000 0.0000000 3.9721677 8 Rb 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 9 Rb 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048----------------------------------------------------------------------------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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]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[ 29, 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: 0.00000013 (yyy) 0.00000013 (yyy) 0.00000013 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:33:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:33:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: 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 5.003349180000000 5.003349180000000 b 5.003349180000000 0.000000000000000 5.003349180000000 c 5.003349180000000 5.003349180000000 0.000000000000000Atomic positions (fractional): 1 Cl 0.24028111248264 0.24028111248264 0.75971888751736 35.453 2 Cl 0.24028111248264 0.75971888751736 0.24028111248264 35.453 3 Cl 0.75971888751736 0.24028111248264 0.75971888751736 35.453 4 Cl 0.75971888751736 0.75971888751736 0.24028111248264 35.453 5 Cl 0.24028111248264 0.75971888751736 0.75971888751736 35.453 6 Cl 0.75971888751736 0.24028111248264 0.24028111248264 35.453 7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 9 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468-------------------------------- supercell ---------------------------------Lattice vectors: a 10.006698360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.006698360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.006698360000000Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.74028111248264 35.453 > 1 2 Cl 0.50000000000000 0.74028111248264 0.00000000000000 35.453 > 2 3 Cl 0.50000000000000 0.25971888751736 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75971888751736 35.453 > 4 5 Cl 0.75971888751736 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.24028111248264 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24028111248264 35.453 > 1 8 Cl 0.50000000000000 0.24028111248264 0.50000000000000 35.453 > 2 9 Cl 0.50000000000000 0.75971888751736 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25971888751736 35.453 > 4 11 Cl 0.75971888751736 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.24028111248264 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24028111248264 35.453 > 1 14 Cl 0.00000000000000 0.74028111248264 0.50000000000000 35.453 > 2 15 Cl 0.00000000000000 0.25971888751736 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25971888751736 35.453 > 4 17 Cl 0.25971888751736 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.74028111248264 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74028111248264 35.453 > 1 20 Cl 0.00000000000000 0.24028111248264 0.00000000000000 35.453 > 2 21 Cl 0.00000000000000 0.75971888751736 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75971888751736 35.453 > 4 23 Cl 0.25971888751736 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.74028111248264 0.50000000000000 0.00000000000000 35.453 > 6 25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 25 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 25 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 25 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 25 29 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 30----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.5590581 0.0000000 0.0000000 0.0000000 3.5590581 0.0000000 0.0000000 0.0000000 3.5590581-------------------------- Born effective charges -------------------------- 1 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 2 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 3 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 4 Cl -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -2.2531455 5 Cl -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 6 Cl -2.2531455 0.0000000 0.0000000 0.0000000 -0.5029716 0.0000000 0.0000000 0.0000000 -0.5029716 7 Se 3.9721677 0.0000000 0.0000000 0.0000000 3.9721677 0.0000000 0.0000000 0.0000000 3.9721677 8 Rb 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 9 Rb 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048 0.0000000 0.0000000 0.0000000 1.2730048----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000013 (yyy) 0.00000013 (yyy) 0.00000013 (yyy)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: 0.66, Number of G-points: 307, Lambda: 0.13Running 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 4.63e-04 1.10e-04 1.10e-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 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 7.125 ( 0.000 0.000 0.000) 0.000 7.125 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.474 ( 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.384 ( -11.017 11.017 11.017) 19.082 0.384 ( -11.017 11.017 11.017) 19.082 0.415 ( -12.322 12.322 12.322) 21.342 1.243 ( -2.785 2.785 2.785) 4.824 1.247 ( -2.896 2.896 2.896) 5.016 1.247 ( -2.896 2.896 2.896) 5.016 1.600 ( 0.375 -0.375 -0.375) 0.650 1.602 ( 0.127 -0.127 -0.127) 0.220 1.602 ( 0.127 -0.127 -0.127) 0.220 1.853 ( -1.287 1.287 1.287) 2.229 1.853 ( -1.287 1.287 1.287) 2.229 2.319 ( 1.478 -1.478 -1.478) 2.559 3.196 ( 0.726 -0.726 -0.726) 1.258 3.223 ( -0.873 0.873 0.873) 1.512 3.223 ( -0.873 0.873 0.873) 1.512 4.448 ( 0.179 -0.179 -0.179) 0.310 4.448 ( 0.179 -0.179 -0.179) 0.310 4.453 ( -0.061 0.061 0.061) 0.106 4.482 ( 0.584 -0.584 -0.584) 1.012 4.482 ( 0.584 -0.584 -0.584) 1.012 4.493 ( -0.076 0.076 0.076) 0.131 7.108 ( 0.984 -0.984 -0.984) 1.704 7.108 ( 0.984 -0.984 -0.984) 1.704 8.205 ( 1.200 -1.200 -1.200) 2.079 8.205 ( 1.200 -1.200 -1.200) 2.079 8.460 ( 0.847 -0.847 -0.847) 1.467 9.598 ( 2.380 -2.380 -2.380) 4.122======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( -8.940 8.940 8.940) 15.484 0.719 ( -8.940 8.940 8.940) 15.484 0.815 ( -11.615 11.615 11.615) 20.118 1.350 ( -2.521 2.521 2.521) 4.366 1.350 ( -2.521 2.521 2.521) 4.366 1.363 ( -4.104 4.104 4.104) 7.108 1.584 ( 0.535 -0.535 -0.535) 0.926 1.618 ( -1.551 1.551 1.551) 2.686 1.618 ( -1.551 1.551 1.551) 2.686 1.908 ( -1.835 1.835 1.835) 3.179 1.908 ( -1.835 1.835 1.835) 3.179 2.242 ( 3.161 -3.161 -3.161) 5.475 3.162 ( 1.216 -1.216 -1.216) 2.106 3.262 ( -1.356 1.356 1.356) 2.349 3.262 ( -1.356 1.356 1.356) 2.349 4.439 ( 0.421 -0.421 -0.421) 0.730 4.439 ( 0.421 -0.421 -0.421) 0.730 4.456 ( 0.820 -0.820 -0.820) 1.420 4.456 ( 0.820 -0.820 -0.820) 1.420 4.458 ( -0.215 0.215 0.215) 0.372 4.496 ( -0.102 0.102 0.102) 0.177 7.064 ( 1.561 -1.561 -1.561) 2.704 7.064 ( 1.561 -1.561 -1.561) 2.704 8.152 ( 1.848 -1.848 -1.848) 3.201 8.152 ( 1.848 -1.848 -1.848) 3.201 8.422 ( 1.321 -1.321 -1.321) 2.288 9.493 ( 3.712 -3.712 -3.712) 6.430======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( -6.062 6.062 6.062) 10.500 0.971 ( -6.062 6.062 6.062) 10.500 1.176 ( -9.666 9.666 9.666) 16.742 1.383 ( 0.313 -0.313 -0.313) 0.543 1.383 ( 0.313 -0.313 -0.313) 0.543 1.495 ( -3.530 3.530 3.530) 6.115 1.574 ( -0.243 0.243 0.243) 0.420 1.715 ( -3.722 3.722 3.722) 6.447 1.715 ( -3.722 3.722 3.722) 6.447 1.963 ( -1.320 1.320 1.320) 2.287 1.963 ( -1.320 1.320 1.320) 2.287 2.106 ( 5.001 -5.001 -5.001) 8.662 3.120 ( 1.199 -1.199 -1.199) 2.077 3.307 ( -1.236 1.236 1.236) 2.140 3.307 ( -1.236 1.236 1.236) 2.140 4.413 ( 0.981 -0.981 -0.981) 1.700 4.413 ( 0.981 -0.981 -0.981) 1.700 4.440 ( 0.200 -0.200 -0.200) 0.346 4.440 ( 0.200 -0.200 -0.200) 0.346 4.467 ( -0.336 0.336 0.336) 0.582 4.499 ( -0.056 0.056 0.056) 0.096 7.012 ( 1.429 -1.429 -1.429) 2.475 7.012 ( 1.429 -1.429 -1.429) 2.475 8.091 ( 1.636 -1.636 -1.636) 2.833 8.091 ( 1.636 -1.636 -1.636) 2.833 8.379 ( 1.181 -1.181 -1.181) 2.046 9.370 ( 3.339 -3.339 -3.339) 5.784======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( -2.452 2.452 2.452) 4.247 1.116 ( -2.452 2.452 2.452) 4.247 1.358 ( 0.737 -0.737 -0.737) 1.276 1.358 ( 0.737 -0.737 -0.737) 1.276 1.401 ( -2.905 2.905 2.905) 5.032 1.580 ( -1.392 1.392 1.392) 2.411 1.646 ( -4.501 4.501 4.501) 7.795 1.819 ( -1.955 1.955 1.955) 3.387 1.819 ( -1.955 1.955 1.955) 3.387 1.918 ( 5.754 -5.754 -5.754) 9.967 1.989 ( -0.266 0.266 0.266) 0.460 1.989 ( -0.266 0.266 0.266) 0.460 3.090 ( 0.515 -0.515 -0.515) 0.893 3.337 ( -0.508 0.508 0.508) 0.880 3.337 ( -0.508 0.508 0.508) 0.880 4.387 ( 0.453 -0.453 -0.453) 0.785 4.387 ( 0.453 -0.453 -0.453) 0.785 4.437 ( 0.043 -0.043 -0.043) 0.074 4.437 ( 0.043 -0.043 -0.043) 0.074 4.477 ( -0.199 0.199 0.199) 0.345 4.500 ( 0.013 -0.013 -0.013) 0.023 6.977 ( 0.579 -0.579 -0.579) 1.003 6.977 ( 0.579 -0.579 -0.579) 1.003 8.052 ( 0.649 -0.649 -0.649) 1.124 8.052 ( 0.649 -0.649 -0.649) 1.124 8.350 ( 0.470 -0.470 -0.470) 0.815 9.289 ( 1.340 -1.340 -1.340) 2.322======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.354 ( -0.000 0.000 15.633) 15.633 0.354 ( -0.000 0.000 15.633) 15.633 0.612 ( -0.000 0.000 26.601) 26.601 1.200 ( -0.000 0.000 0.535) 0.535 1.290 ( -0.000 0.000 7.768) 7.768 1.290 ( -0.000 0.000 7.768) 7.768 1.594 ( 0.000 -0.000 -1.116) 1.116 1.601 ( 0.000 -0.000 -0.361) 0.361 1.601 ( 0.000 -0.000 -0.361) 0.361 1.834 ( -0.000 0.000 0.305) 0.305 1.834 ( -0.000 0.000 0.305) 0.305 2.346 ( -0.000 0.000 0.211) 0.211 3.215 ( -0.000 0.000 0.621) 0.621 3.215 ( -0.000 0.000 0.621) 0.621 3.219 ( -0.000 0.000 0.899) 0.899 4.443 ( 0.000 -0.000 -0.808) 0.808 4.443 ( 0.000 -0.000 -0.808) 0.808 4.459 ( -0.000 0.000 0.398) 0.398 4.470 ( 0.000 -0.000 -1.787) 1.787 4.470 ( 0.000 -0.000 -1.787) 1.787 4.502 ( -0.000 0.000 0.902) 0.902 7.115 ( 0.000 -0.000 -0.613) 0.613 7.128 ( -0.000 0.000 0.290) 0.290 8.214 ( 0.000 -0.000 -0.986) 0.986 8.214 ( 0.000 -0.000 -0.986) 0.986 8.455 ( 0.000 -0.000 -1.595) 1.595 9.535 ( 0.000 -0.000 -9.262) 9.262======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.609 ( -6.909 6.909 11.898) 15.395 0.627 ( -8.195 8.195 12.010) 16.690 0.916 ( -1.750 1.750 23.196) 23.328 1.250 ( -3.583 3.583 0.290) 5.076 1.392 ( -0.633 0.633 7.057) 7.114 1.394 ( -1.043 1.043 7.516) 7.659 1.586 ( -0.769 0.769 -1.119) 1.560 1.596 ( 0.225 -0.225 0.903) 0.957 1.610 ( -1.003 1.003 1.342) 1.953 1.856 ( -1.503 1.503 0.326) 2.150 1.880 ( -3.035 3.035 0.260) 4.301 2.306 ( 3.412 -3.412 0.005) 4.826 3.189 ( 1.706 -1.706 0.194) 2.421 3.235 ( -1.026 1.026 0.789) 1.652 3.261 ( -1.372 1.372 1.783) 2.635 4.428 ( 0.113 -0.113 -1.909) 1.916 4.432 ( -0.259 0.259 -1.627) 1.668 4.447 ( 0.167 -0.167 -1.548) 1.565 4.452 ( 0.014 -0.014 -1.227) 1.227 4.465 ( -0.313 0.313 -0.308) 0.540 4.504 ( 0.730 -0.730 1.074) 1.490 7.081 ( 2.247 -2.247 0.028) 3.177 7.114 ( 1.562 -1.562 0.383) 2.242 8.172 ( 2.138 -2.138 -1.262) 3.277 8.184 ( 1.456 -1.456 -1.237) 2.402 8.428 ( 0.681 -0.681 -1.830) 2.068 9.427 ( -0.933 0.933 -12.463) 12.533======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( -6.675 6.675 8.112) 12.447 0.924 ( -7.353 7.353 8.671) 13.539 1.193 ( -2.755 2.755 17.618) 18.044 1.326 ( -2.812 2.812 -1.243) 4.166 1.426 ( 1.427 -1.427 1.177) 2.337 1.487 ( -1.773 1.773 4.105) 4.810 1.584 ( 0.162 -0.162 0.200) 0.304 1.665 ( -3.130 3.130 4.273) 6.152 1.693 ( -2.905 2.905 4.870) 6.371 1.900 ( -2.146 2.146 -0.009) 3.035 1.944 ( -2.410 2.410 -0.827) 3.507 2.203 ( 5.491 -5.491 -0.343) 7.772 3.150 ( 1.896 -1.896 0.218) 2.690 3.274 ( -1.572 1.572 0.705) 2.332 3.310 ( -1.070 1.070 1.728) 2.297 4.397 ( 0.138 -0.138 -2.607) 2.614 4.418 ( -0.564 0.564 -2.567) 2.688 4.433 ( -0.028 0.028 -0.825) 0.826 4.436 ( 0.620 -0.620 -0.448) 0.985 4.470 ( -0.357 0.357 -0.175) 0.534 4.498 ( 0.539 -0.539 0.563) 0.948 7.033 ( 2.412 -2.412 1.185) 3.610 7.072 ( 2.528 -2.528 0.386) 3.595 8.109 ( 2.043 -2.043 -0.975) 3.049 8.129 ( 2.122 -2.122 -1.152) 3.214 8.390 ( 0.994 -0.994 -1.303) 1.917 9.305 ( -1.028 1.028 -12.796) 12.878======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( -4.107 4.107 5.116) 7.740 1.121 ( -2.960 2.960 5.889) 7.226 1.339 ( 1.448 -1.448 0.002) 2.048 1.343 ( -0.642 0.642 -1.420) 1.685 1.465 ( -1.492 1.492 9.689) 9.917 1.568 ( -2.073 2.073 1.821) 3.451 1.605 ( -2.217 2.217 1.886) 3.659 1.778 ( -2.838 2.838 2.622) 4.794 1.800 ( -1.767 1.767 2.753) 3.719 1.933 ( 1.665 -1.665 -4.487) 5.067 1.950 ( -2.267 2.267 0.686) 3.279 2.079 ( 4.988 -4.988 0.919) 7.113 3.117 ( 1.554 -1.554 0.984) 2.407 3.315 ( -1.426 1.426 0.517) 2.082 3.339 ( -0.332 0.332 0.452) 0.652 4.373 ( -0.289 0.289 -1.711) 1.759 4.399 ( 0.030 -0.030 -1.717) 1.718 4.419 ( 0.181 -0.181 -0.815) 0.855 4.429 ( -0.258 0.258 -0.561) 0.669 4.476 ( -0.400 0.400 -0.336) 0.659 4.494 ( 0.074 -0.074 -0.053) 0.118 7.008 ( 1.818 -1.818 3.003) 3.953 7.018 ( 2.412 -2.412 0.257) 3.421 8.069 ( 1.218 -1.218 0.593) 1.821 8.074 ( 1.662 -1.662 -0.745) 2.466 8.360 ( 0.776 -0.776 -0.378) 1.161 9.207 ( -2.421 2.421 -10.938) 11.461======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( 0.575 -0.575 1.498) 1.705 1.165 ( 3.446 -3.446 0.943) 4.964 1.300 ( -1.139 1.139 -2.174) 2.705 1.352 ( -0.993 0.993 0.793) 1.613 1.514 ( 3.843 -3.843 4.622) 7.134 1.600 ( 0.317 -0.317 0.152) 0.474 1.684 ( 1.597 -1.597 -2.819) 3.612 1.808 ( 0.860 -0.860 -2.671) 2.935 1.829 ( -1.031 1.031 -0.170) 1.467 1.860 ( -1.522 1.522 2.117) 3.019 2.003 ( 2.301 -2.301 -0.461) 3.286 2.011 ( -1.099 1.099 2.417) 2.874 3.107 ( 0.765 -0.765 1.987) 2.263 3.332 ( 0.403 -0.403 -1.385) 1.497 3.342 ( -0.432 0.432 0.315) 0.688 4.376 ( -0.926 0.926 -0.207) 1.326 4.386 ( 0.050 -0.050 -0.241) 0.251 4.410 ( -0.623 0.623 -1.573) 1.803 4.432 ( -0.365 0.365 -0.289) 0.592 4.478 ( -0.287 0.287 -0.610) 0.733 4.492 ( -0.045 0.045 -0.329) 0.335 6.979 ( 1.119 -1.119 0.044) 1.584 7.019 ( 1.010 -1.010 4.517) 4.737 8.046 ( 0.303 -0.303 -0.190) 0.469 8.072 ( 0.304 -0.304 2.865) 2.897 8.350 ( 0.045 -0.045 0.329) 0.335 9.182 ( -4.778 4.778 -7.681) 10.231======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( 6.781 -6.781 -5.052) 10.839 1.087 ( 5.251 -5.251 -0.884) 7.478 1.305 ( 2.967 -2.967 -1.002) 4.314 1.384 ( 5.712 -5.712 -2.332) 8.408 1.394 ( -0.772 0.772 1.604) 1.941 1.558 ( 3.246 -3.246 -0.101) 4.592 1.605 ( 1.948 -1.948 1.341) 3.064 1.723 ( 2.520 -2.520 -5.018) 6.155 1.780 ( 3.983 -3.983 -2.072) 6.001 1.894 ( -0.638 0.638 -4.464) 4.554 2.032 ( 1.511 -1.511 1.817) 2.805 2.063 ( -4.659 4.659 4.705) 8.097 3.125 ( -0.125 0.125 2.394) 2.400 3.296 ( 0.733 -0.733 -2.531) 2.735 3.338 ( 0.987 -0.987 0.109) 1.400 4.394 ( -0.733 0.733 0.278) 1.073 4.405 ( -1.269 1.269 0.807) 1.967 4.412 ( -0.939 0.939 -1.184) 1.779 4.438 ( -0.331 0.331 -0.061) 0.473 4.475 ( 0.041 -0.041 -0.366) 0.371 4.488 ( -0.170 0.170 -0.723) 0.762 6.974 ( -0.766 0.766 -0.114) 1.089 7.057 ( 0.321 -0.321 4.700) 4.722 8.058 ( -1.290 1.290 0.233) 1.840 8.114 ( -0.309 0.309 4.293) 4.315 8.365 ( -0.920 0.920 0.567) 1.419 9.247 ( -6.738 6.738 -4.255) 10.436======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( 9.085 -9.085 -6.908) 14.588 0.912 ( 9.271 -9.271 -1.380) 13.183 1.050 ( 13.305 -13.305 -2.197) 18.945 1.348 ( 0.605 -0.605 -1.294) 1.551 1.381 ( 2.665 -2.665 -1.376) 4.012 1.481 ( 4.535 -4.535 1.927) 6.697 1.597 ( 0.790 -0.790 1.792) 2.112 1.615 ( 1.666 -1.666 -3.653) 4.347 1.658 ( 3.581 -3.581 -2.253) 5.542 1.855 ( -0.273 0.273 -3.763) 3.783 1.989 ( 3.337 -3.337 0.693) 4.770 2.206 ( -3.946 3.946 2.768) 6.229 3.160 ( -0.677 0.677 1.939) 2.162 3.251 ( 0.713 -0.713 -2.302) 2.513 3.304 ( 1.959 -1.959 -0.033) 2.770 4.417 ( -1.070 1.070 -0.295) 1.541 4.428 ( -1.097 1.097 0.063) 1.553 4.440 ( -0.536 0.536 0.603) 0.969 4.447 ( -0.892 0.892 0.240) 1.284 4.470 ( 0.323 -0.323 0.303) 0.548 4.485 ( -0.379 0.379 -1.003) 1.137 7.008 ( -2.202 2.202 -0.117) 3.117 7.101 ( -0.063 0.063 3.205) 3.207 8.103 ( -2.374 2.374 0.303) 3.371 8.170 ( -0.613 0.613 3.375) 3.485 8.400 ( -1.549 1.549 0.482) 2.243 9.372 ( -7.125 7.125 -1.688) 10.217======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.496 ( 10.811 -10.811 -0.000) 15.289 0.654 ( 12.789 -12.789 -0.000) 18.086 0.716 ( 15.247 -15.247 -0.000) 21.562 1.289 ( 3.745 -3.745 -0.000) 5.296 1.291 ( 3.206 -3.206 -0.000) 4.534 1.366 ( 6.146 -6.146 -0.000) 8.692 1.592 ( -0.444 0.444 0.000) 0.628 1.600 ( 0.486 -0.486 -0.000) 0.687 1.601 ( 0.070 -0.070 -0.000) 0.099 1.834 ( 0.048 -0.048 -0.000) 0.068 1.914 ( 3.370 -3.370 -0.000) 4.766 2.293 ( -2.436 2.436 0.000) 3.445 3.190 ( -0.741 0.741 0.000) 1.048 3.221 ( 0.563 -0.563 -0.000) 0.797 3.258 ( 1.986 -1.986 -0.000) 2.809 4.435 ( -0.734 0.734 0.000) 1.038 4.447 ( -0.155 0.155 0.000) 0.219 4.451 ( -0.584 0.584 0.000) 0.825 4.470 ( -0.255 0.255 0.000) 0.361 4.473 ( -0.854 0.854 0.000) 1.208 4.486 ( -0.312 0.312 0.000) 0.441 7.061 ( -2.459 2.459 0.000) 3.478 7.123 ( -0.132 0.132 0.000) 0.187 8.161 ( -2.473 2.473 0.000) 3.497 8.205 ( -0.728 0.728 0.000) 1.029 8.438 ( -1.468 1.468 0.000) 2.076 9.508 ( -5.630 5.630 0.000) 7.962======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( -0.000 0.000 13.980) 13.980 0.685 ( -0.000 0.000 13.980) 13.980 1.162 ( -0.000 0.000 22.524) 22.524 1.216 ( -0.000 0.000 0.809) 0.809 1.453 ( -0.000 0.000 3.651) 3.651 1.453 ( -0.000 0.000 3.651) 3.651 1.559 ( 0.000 -0.000 -1.934) 1.934 1.624 ( -0.000 0.000 4.269) 4.269 1.624 ( -0.000 0.000 4.269) 4.269 1.849 ( -0.000 0.000 1.386) 1.386 1.849 ( -0.000 0.000 1.386) 1.386 2.346 ( 0.000 -0.000 -0.416) 0.416 3.235 ( -0.000 0.000 1.099) 1.099 3.235 ( -0.000 0.000 1.099) 1.099 3.245 ( -0.000 0.000 1.365) 1.365 4.400 ( 0.000 -0.000 -3.170) 3.170 4.400 ( 0.000 -0.000 -3.170) 3.170 4.434 ( 0.000 -0.000 -1.134) 1.134 4.434 ( 0.000 -0.000 -1.134) 1.134 4.459 ( 0.000 -0.000 -0.619) 0.619 4.529 ( -0.000 0.000 1.414) 1.414 7.125 ( -0.000 0.000 2.378) 2.378 7.137 ( -0.000 0.000 0.444) 0.444 8.186 ( 0.000 -0.000 -1.431) 1.431 8.186 ( 0.000 -0.000 -1.431) 1.431 8.412 ( 0.000 -0.000 -2.154) 2.154 9.240 ( 0.000 -0.000 -16.931) 16.931======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( -3.341 3.341 11.327) 12.273 0.892 ( -4.883 4.883 11.410) 13.337 1.256 ( -2.490 2.490 0.187) 3.527 1.379 ( 0.808 -0.808 16.828) 16.867 1.460 ( 1.054 -1.054 0.115) 1.496 1.474 ( -1.110 1.110 -0.714) 1.725 1.553 ( -1.615 1.615 -1.421) 2.690 1.693 ( -0.607 0.607 6.121) 6.181 1.707 ( -1.778 1.778 6.324) 6.806 1.879 ( -0.567 0.567 2.326) 2.460 1.894 ( -1.665 1.665 1.923) 3.040 2.299 ( 3.291 -3.291 -0.959) 4.752 3.205 ( 2.198 -2.198 1.217) 3.339 3.257 ( -0.815 0.815 1.093) 1.589 3.296 ( -1.612 1.612 1.224) 2.587 4.363 ( -0.124 0.124 -3.351) 3.355 4.369 ( -0.585 0.585 -3.522) 3.617 4.423 ( -0.027 0.027 -0.923) 0.924 4.428 ( -0.346 0.346 -0.908) 1.031 4.451 ( -0.330 0.330 -1.396) 1.472 4.532 ( 1.025 -1.025 1.351) 1.981 7.124 ( 1.587 -1.587 0.428) 2.285 7.133 ( 2.844 -2.844 5.239) 6.605 8.146 ( 1.812 -1.812 -0.876) 2.708 8.155 ( 1.322 -1.322 -1.316) 2.286 8.388 ( 0.160 -0.160 -1.585) 1.601 9.073 ( -2.894 2.894 -18.835) 19.275======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( -3.436 3.436 8.060) 9.412 1.110 ( -4.255 4.255 7.709) 9.780 1.302 ( -1.753 1.753 -0.837) 2.617 1.409 ( 2.924 -2.924 -0.664) 4.188 1.505 ( -3.069 3.069 -2.049) 4.799 1.507 ( -2.342 2.342 5.039) 6.030 1.604 ( -0.249 0.249 5.376) 5.388 1.768 ( -1.162 1.162 3.183) 3.583 1.822 ( -1.745 1.745 5.666) 6.181 1.914 ( -0.906 0.906 1.322) 1.841 1.933 ( 0.470 -0.470 1.480) 1.623 2.191 ( 4.915 -4.915 -1.438) 7.099 3.175 ( 2.007 -2.007 2.000) 3.472 3.292 ( -1.274 1.274 0.861) 1.997 3.330 ( -0.690 0.690 -0.059) 0.977 4.338 ( -0.672 0.672 -2.413) 2.594 4.349 ( -1.043 1.043 -3.250) 3.569 4.416 ( -0.214 0.214 -0.713) 0.775 4.423 ( 0.010 -0.010 -0.785) 0.785 4.448 ( -0.885 0.885 -1.422) 1.895 4.517 ( 1.365 -1.365 0.890) 2.126 7.080 ( 2.608 -2.608 0.314) 3.702 7.125 ( 3.735 -3.735 6.799) 8.610 8.105 ( 1.842 -1.842 -0.935) 2.768 8.111 ( 1.296 -1.296 1.428) 2.323 8.370 ( 0.423 -0.423 -0.578) 0.831 8.956 ( -5.166 5.166 -17.688) 19.137======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( -0.732 0.732 3.915) 4.049 1.234 ( -1.423 1.423 3.759) 4.264 1.312 ( 5.018 -5.018 -0.881) 7.151 1.331 ( -1.594 1.594 0.624) 2.339 1.553 ( -3.339 3.339 -2.681) 5.429 1.622 ( -4.874 4.874 -0.897) 6.951 1.644 ( 2.751 -2.751 4.945) 6.292 1.806 ( -0.693 0.693 0.432) 1.071 1.845 ( 3.108 -3.108 1.529) 4.654 1.907 ( 2.818 -2.818 2.616) 4.767 1.986 ( -3.328 3.328 1.785) 5.034 2.066 ( 4.250 -4.250 -2.135) 6.378 3.163 ( 1.579 -1.579 2.947) 3.697 3.323 ( 0.311 -0.311 -1.840) 1.892 3.328 ( -1.152 1.152 0.545) 1.718 4.343 ( -1.393 1.393 -0.910) 2.171 4.344 ( -1.401 1.401 -2.415) 3.124 4.413 ( 0.319 -0.319 -0.012) 0.451 4.417 ( -0.469 0.469 -0.452) 0.803 4.451 ( -0.658 0.658 -1.398) 1.679 4.499 ( 0.707 -0.707 0.251) 1.031 7.023 ( 2.546 -2.546 0.137) 3.604 7.121 ( 2.987 -2.987 5.868) 7.230 8.061 ( 1.290 -1.290 -0.438) 1.876 8.124 ( 0.636 -0.636 4.523) 4.612 8.355 ( 0.357 -0.357 -0.519) 0.724 8.924 ( -7.587 7.587 -13.025) 16.875======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 7.848 -7.848 -1.019) 11.146 1.175 ( 2.849 -2.849 0.452) 4.055 1.293 ( -1.634 1.634 0.690) 2.412 1.386 ( -1.586 1.586 1.542) 2.722 1.543 ( 7.698 -7.698 -1.331) 10.968 1.585 ( -1.241 1.241 -1.103) 2.073 1.665 ( 0.886 -0.886 1.670) 2.087 1.756 ( 4.523 -4.523 -1.349) 6.537 1.818 ( 0.097 -0.097 -0.693) 0.707 1.884 ( 3.255 -3.255 -0.601) 4.643 2.007 ( -2.475 2.475 0.860) 3.604 2.055 ( -1.081 1.081 1.137) 1.905 3.166 ( 1.082 -1.082 2.660) 3.069 3.285 ( 0.719 -0.719 -2.362) 2.571 3.349 ( -0.219 0.219 0.210) 0.375 4.358 ( -1.577 1.577 -1.191) 2.529 4.375 ( -1.786 1.786 0.074) 2.527 4.410 ( 0.415 -0.415 0.855) 1.037 4.426 ( -0.562 0.562 -0.188) 0.817 4.449 ( -0.803 0.803 -1.497) 1.879 4.491 ( 0.267 -0.267 0.032) 0.379 6.979 ( 1.248 -1.248 0.002) 1.765 7.122 ( 1.528 -1.528 3.255) 3.907 8.043 ( -0.037 0.037 -0.057) 0.078 8.167 ( 0.526 -0.526 4.435) 4.497 8.348 ( -0.586 0.586 -0.775) 1.135 9.006 ( -9.091 9.091 -5.978) 14.178======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( 9.461 -9.461 -0.000) 13.380 1.077 ( 6.072 -6.072 -0.000) 8.587 1.317 ( 11.349 -11.349 -0.000) 16.050 1.332 ( -1.293 1.293 0.000) 1.829 1.413 ( 0.239 -0.239 -0.000) 0.337 1.577 ( 1.964 -1.964 -0.000) 2.778 1.642 ( 3.903 -3.903 -0.000) 5.520 1.642 ( 1.783 -1.783 -0.000) 2.521 1.745 ( 5.337 -5.337 -0.000) 7.547 1.830 ( -0.038 0.038 0.000) 0.054 2.053 ( 1.741 -1.741 -0.000) 2.463 2.118 ( -5.140 5.140 0.000) 7.269 3.168 ( 0.188 -0.188 -0.000) 0.265 3.253 ( 0.752 -0.752 -0.000) 1.064 3.340 ( 1.102 -1.102 -0.000) 1.559 4.386 ( -1.457 1.457 0.000) 2.060 4.414 ( -0.327 0.327 0.000) 0.463 4.416 ( -1.669 1.669 0.000) 2.361 4.436 ( -0.412 0.412 0.000) 0.582 4.460 ( -0.866 0.866 0.000) 1.225 4.484 ( 0.402 -0.402 -0.000) 0.569 6.973 ( -0.704 0.704 0.000) 0.996 7.121 ( 0.349 -0.349 -0.000) 0.494 8.061 ( -1.473 1.473 0.000) 2.083 8.185 ( 0.076 -0.076 -0.000) 0.107 8.368 ( -1.423 1.423 0.000) 2.012 9.178 ( -8.830 8.830 0.000) 12.487======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( -0.000 0.000 11.196) 11.196 0.966 ( -0.000 0.000 11.196) 11.196 1.233 ( -0.000 0.000 0.701) 0.701 1.436 ( 0.000 -0.000 -3.304) 3.304 1.436 ( 0.000 -0.000 -3.304) 3.304 1.514 ( 0.000 -0.000 -1.944) 1.944 1.598 ( -0.000 0.000 16.474) 16.474 1.738 ( -0.000 0.000 3.191) 3.191 1.738 ( -0.000 0.000 3.191) 3.191 1.923 ( -0.000 0.000 5.515) 5.515 1.923 ( -0.000 0.000 5.515) 5.515 2.318 ( 0.000 -0.000 -2.253) 2.253 3.261 ( -0.000 0.000 1.157) 1.157 3.261 ( -0.000 0.000 1.157) 1.157 3.274 ( -0.000 0.000 1.188) 1.188 4.323 ( 0.000 -0.000 -3.397) 3.397 4.323 ( 0.000 -0.000 -3.397) 3.397 4.413 ( 0.000 -0.000 -0.814) 0.814 4.413 ( 0.000 -0.000 -0.814) 0.814 4.426 ( 0.000 -0.000 -2.171) 2.171 4.560 ( -0.000 0.000 1.276) 1.276 7.147 ( -0.000 0.000 0.390) 0.390 7.250 ( -0.000 0.000 9.037) 9.037 8.156 ( 0.000 -0.000 -1.176) 1.176 8.156 ( 0.000 -0.000 -1.176) 1.176 8.368 ( 0.000 -0.000 -1.674) 1.674 8.811 ( 0.000 -0.000 -20.755) 20.755======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( -1.606 1.606 9.045) 9.326 1.120 ( -3.018 3.018 8.940) 9.907 1.259 ( -1.496 1.496 0.114) 2.119 1.399 ( -0.789 0.789 -3.540) 3.712 1.411 ( -1.790 1.790 -4.389) 5.067 1.494 ( 0.180 -0.180 -1.834) 1.852 1.726 ( 1.831 -1.831 8.741) 9.116 1.780 ( -0.694 0.694 3.837) 3.960 1.797 ( -3.038 3.038 1.704) 4.621 1.970 ( 1.414 -1.414 4.677) 5.087 1.985 ( 0.277 -0.277 5.080) 5.095 2.254 ( 2.918 -2.918 -3.080) 5.149 3.241 ( 1.765 -1.765 1.914) 3.145 3.280 ( -0.658 0.658 0.880) 1.281 3.309 ( -0.985 0.985 -0.173) 1.403 4.295 ( -0.615 0.615 -2.444) 2.595 4.295 ( -0.629 0.629 -2.703) 2.846 4.404 ( -0.271 0.271 -1.723) 1.765 4.405 ( -0.075 0.075 -0.588) 0.598 4.415 ( -0.770 0.770 -0.867) 1.392 4.559 ( 1.179 -1.179 0.906) 1.898 7.132 ( 1.622 -1.622 0.274) 2.310 7.312 ( 4.250 -4.250 9.839) 11.530 8.130 ( 1.206 -1.206 -0.805) 1.886 8.146 ( 0.042 -0.042 1.403) 1.405 8.361 ( -0.521 0.521 -0.807) 1.092 8.630 ( -4.166 4.166 -19.825) 20.681======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( -0.645 0.645 4.349) 4.444 1.242 ( -0.793 0.793 3.398) 3.578 1.301 ( -1.940 1.940 1.487) 3.120 1.409 ( 1.197 -1.197 1.443) 2.225 1.424 ( -4.070 4.070 -4.427) 7.262 1.480 ( -4.197 4.197 -3.331) 6.806 1.740 ( 1.786 -1.786 2.185) 3.339 1.820 ( 0.865 -0.865 2.663) 2.930 1.902 ( -4.356 4.356 1.421) 6.322 1.953 ( 3.172 -3.172 1.586) 4.758 2.010 ( 2.157 -2.157 4.138) 5.141 2.132 ( 4.466 -4.466 -3.511) 7.226 3.232 ( 1.515 -1.515 2.723) 3.465 3.306 ( 0.110 -0.110 -1.884) 1.891 3.308 ( -1.103 1.103 0.440) 1.620 4.292 ( -1.178 1.178 -1.514) 2.250 4.299 ( -1.437 1.437 -0.951) 2.244 4.399 ( -0.708 0.708 -0.929) 1.366 4.404 ( -0.281 0.281 -0.299) 0.497 4.428 ( -0.787 0.787 -0.359) 1.170 4.532 ( 1.715 -1.715 0.375) 2.455 7.085 ( 2.673 -2.673 0.116) 3.783 7.280 ( 5.635 -5.635 5.057) 9.438 8.090 ( 1.663 -1.663 -0.348) 2.377 8.196 ( 0.214 -0.214 6.519) 6.526 8.351 ( 0.471 -0.471 -2.082) 2.186 8.585 ( -9.149 9.149 -12.901) 18.272======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.222 ( 1.109 -1.109 -0.000) 1.568 1.265 ( -0.422 0.422 0.000) 0.597 1.318 ( 6.045 -6.045 -0.000) 8.549 1.357 ( -1.814 1.814 0.000) 2.566 1.503 ( -4.607 4.607 0.000) 6.516 1.598 ( -4.402 4.402 0.000) 6.225 1.695 ( 3.146 -3.146 -0.000) 4.449 1.815 ( 0.329 -0.329 -0.000) 0.466 1.864 ( 4.957 -4.957 -0.000) 7.010 1.980 ( 3.776 -3.776 -0.000) 5.340 2.006 ( 3.006 -3.006 -0.000) 4.252 2.008 ( -3.662 3.662 0.000) 5.178 3.217 ( 1.664 -1.664 -0.000) 2.354 3.281 ( 0.495 -0.495 -0.000) 0.700 3.335 ( -1.037 1.037 0.000) 1.466 4.314 ( -1.572 1.572 0.000) 2.223 4.333 ( -1.901 1.901 0.000) 2.689 4.412 ( -0.528 0.528 0.000) 0.747 4.415 ( -1.034 1.034 0.000) 1.462 4.432 ( 0.342 -0.342 -0.000) 0.483 4.502 ( 0.915 -0.915 -0.000) 1.294 7.024 ( 2.603 -2.603 -0.000) 3.682 7.199 ( 3.737 -3.737 -0.000) 5.285 8.056 ( 1.145 -1.145 -0.000) 1.619 8.222 ( 1.470 -1.470 -0.000) 2.079 8.327 ( -0.389 0.389 0.000) 0.551 8.744 ( -10.577 10.577 0.000) 14.958======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( -0.000 0.000 8.029) 8.029 1.180 ( -0.000 0.000 8.029) 8.029 1.244 ( -0.000 0.000 0.274) 0.274 1.336 ( 0.000 -0.000 -5.507) 5.507 1.336 ( 0.000 -0.000 -5.507) 5.507 1.481 ( 0.000 -0.000 -0.836) 0.836 1.769 ( -0.000 0.000 0.371) 0.371 1.769 ( -0.000 0.000 0.371) 0.371 1.876 ( -0.000 0.000 7.690) 7.690 2.034 ( -0.000 0.000 3.088) 3.088 2.034 ( -0.000 0.000 3.088) 3.088 2.252 ( 0.000 -0.000 -2.901) 2.901 3.281 ( -0.000 0.000 0.523) 0.523 3.281 ( -0.000 0.000 0.523) 0.523 3.294 ( -0.000 0.000 0.466) 0.466 4.265 ( 0.000 -0.000 -1.492) 1.492 4.265 ( 0.000 -0.000 -1.492) 1.492 4.382 ( 0.000 -0.000 -1.337) 1.337 4.400 ( 0.000 -0.000 -0.317) 0.317 4.400 ( 0.000 -0.000 -0.317) 0.317 4.581 ( -0.000 0.000 0.512) 0.512 7.153 ( -0.000 0.000 0.154) 0.154 7.488 ( -0.000 0.000 9.724) 9.724 8.137 ( 0.000 -0.000 -0.443) 0.443 8.137 ( 0.000 -0.000 -0.443) 0.443 8.338 ( 0.000 -0.000 -1.724) 1.724 8.394 ( 0.000 -0.000 -12.876) 12.876======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 0.102 -0.102 -0.000) 0.144 1.273 ( 0.667 -0.667 -0.000) 0.943 1.292 ( -0.877 0.877 0.000) 1.241 1.295 ( -3.308 3.308 0.000) 4.679 1.307 ( -5.021 5.021 0.000) 7.101 1.470 ( 0.767 -0.767 -0.000) 1.085 1.768 ( 0.308 -0.308 -0.000) 0.436 1.813 ( -3.528 3.528 0.000) 4.989 1.888 ( 2.441 -2.441 -0.000) 3.453 2.028 ( 2.065 -2.065 -0.000) 2.920 2.057 ( -0.094 0.094 0.000) 0.133 2.198 ( 3.149 -3.149 -0.000) 4.454 3.276 ( 0.726 -0.726 -0.000) 1.027 3.291 ( -0.615 0.615 0.000) 0.870 3.295 ( 0.124 -0.124 -0.000) 0.176 4.263 ( -0.609 0.609 0.000) 0.861 4.266 ( -0.885 0.885 0.000) 1.251 4.379 ( -0.466 0.466 0.000) 0.659 4.399 ( -0.083 0.083 0.000) 0.117 4.407 ( -0.752 0.752 0.000) 1.063 4.569 ( 1.236 -1.236 -0.000) 1.749 7.135 ( 1.640 -1.640 -0.000) 2.319 7.458 ( 6.663 -6.663 -0.000) 9.422 8.121 ( 1.160 -1.160 -0.000) 1.641 8.245 ( -7.615 7.615 0.000) 10.769 8.287 ( 1.014 -1.014 -0.000) 1.434 8.353 ( -1.425 1.425 0.000) 2.015======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.763 ( -0.000 6.592 12.291) 13.948 0.854 ( -0.000 12.281 9.052) 15.256 1.172 ( -0.000 1.982 19.947) 20.045 1.285 ( -0.000 4.926 -0.370) 4.940 1.425 ( -0.000 -1.748 2.915) 3.399 1.501 ( -0.000 3.634 3.486) 5.036 1.575 ( -0.000 1.413 -1.144) 1.818 1.627 ( -0.000 0.242 3.876) 3.884 1.658 ( -0.000 2.896 5.655) 6.353 1.842 ( -0.000 -0.591 1.054) 1.208 1.938 ( -0.000 6.398 -0.432) 6.412 2.269 ( 0.000 -6.220 -0.285) 6.226 3.187 ( 0.000 -1.794 0.514) 1.866 3.239 ( -0.000 0.412 1.009) 1.089 3.299 ( -0.000 2.407 1.577) 2.878 4.401 ( 0.000 -0.070 -2.814) 2.815 4.407 ( 0.000 0.529 -2.723) 2.774 4.429 ( 0.000 -0.328 -1.655) 1.687 4.443 ( 0.000 0.167 -0.564) 0.588 4.466 ( -0.000 0.807 -0.466) 0.932 4.505 ( 0.000 -2.026 1.258) 2.385 7.049 ( 0.000 -5.281 1.522) 5.496 7.127 ( -0.000 -0.549 0.684) 0.877 8.121 ( 0.000 -3.835 -1.300) 4.050 8.185 ( 0.000 -0.051 -1.016) 1.017 8.400 ( 0.000 -1.182 -1.719) 2.086 9.271 ( 0.000 0.241 -15.011) 15.013======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( -2.981 6.778 9.586) 12.113 1.063 ( -1.417 7.728 6.256) 10.043 1.315 ( -0.749 0.902 -1.361) 1.796 1.388 ( 1.028 2.111 10.518) 10.777 1.426 ( -0.861 0.169 3.088) 3.211 1.547 ( 0.848 3.894 0.480) 4.014 1.605 ( -0.042 3.691 -0.047) 3.692 1.691 ( -2.576 -0.540 4.428) 5.151 1.780 ( -1.215 4.166 6.552) 7.859 1.864 ( -2.386 -1.231 1.790) 3.227 1.980 ( 0.919 4.107 -2.586) 4.940 2.173 ( 2.523 -7.250 -0.197) 7.679 3.165 ( 2.224 -1.026 1.153) 2.707 3.270 ( -2.135 0.575 0.940) 2.402 3.335 ( -0.040 1.386 0.663) 1.537 4.367 ( -0.288 0.139 -3.195) 3.211 4.389 ( -0.212 1.007 -2.307) 2.526 4.410 ( -0.687 -0.857 -1.289) 1.694 4.435 ( 0.375 -0.168 -0.413) 0.582 4.472 ( -0.011 1.291 -0.679) 1.458 4.492 ( -0.150 -2.365 0.891) 2.532 7.015 ( 0.105 -4.474 2.476) 5.115 7.115 ( 3.280 -0.444 1.796) 3.766 8.074 ( 0.085 -2.625 -0.224) 2.636 8.156 ( 3.633 0.350 -0.515) 3.686 8.370 ( -0.056 -1.226 -0.976) 1.568 9.117 ( -3.798 -0.756 -15.121) 15.609======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.156 ( 0.087 4.269 4.498) 6.202 1.192 ( -1.126 2.943 5.303) 6.168 1.298 ( -0.008 -2.543 -0.915) 2.702 1.357 ( 2.487 -0.655 -1.540) 2.997 1.578 ( -0.084 1.545 2.528) 2.964 1.595 ( -1.626 3.567 4.504) 5.971 1.644 ( 0.681 3.393 1.102) 3.632 1.745 ( -4.021 -0.548 -0.870) 4.151 1.872 ( 2.307 1.822 2.196) 3.670 1.879 ( 0.697 -3.029 1.343) 3.386 1.980 ( -1.184 3.117 0.754) 3.419 2.070 ( 2.866 -4.835 -0.719) 5.667 3.148 ( 2.629 -0.289 2.059) 3.352 3.312 ( -2.134 0.643 0.624) 2.315 3.341 ( 0.302 0.049 -0.806) 0.862 4.345 ( -1.422 0.115 -2.617) 2.981 4.384 ( -0.493 1.211 -1.587) 2.056 4.396 ( -0.773 -1.161 -0.523) 1.489 4.424 ( 0.349 -0.179 -0.209) 0.444 4.476 ( -0.090 0.418 -0.551) 0.697 4.483 ( -0.628 -0.805 0.024) 1.021 7.002 ( 0.440 -1.817 1.935) 2.691 7.094 ( 4.912 -0.078 3.708) 6.155 8.059 ( 0.262 -1.047 1.339) 1.720 8.114 ( 3.950 0.361 0.587) 4.010 8.355 ( -0.007 -0.508 -0.122) 0.523 9.020 ( -8.565 -0.503 -12.846) 15.448======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -0.000 4.582 10.414) 11.378 1.053 ( -0.000 6.443 8.605) 10.750 1.274 ( -0.000 2.429 -0.545) 2.489 1.425 ( 0.000 -0.737 -1.703) 1.855 1.465 ( -0.000 2.686 -0.627) 2.758 1.535 ( -0.000 2.580 -2.426) 3.541 1.586 ( -0.000 -0.408 12.195) 12.202 1.752 ( -0.000 -0.277 4.953) 4.961 1.777 ( -0.000 3.285 2.905) 4.385 1.916 ( -0.000 -0.615 6.003) 6.034 1.938 ( -0.000 1.644 1.298) 2.095 2.250 ( 0.000 -5.698 -1.859) 5.994 3.213 ( 0.000 -1.832 1.807) 2.573 3.264 ( -0.000 0.238 1.083) 1.109 3.321 ( -0.000 1.835 0.266) 1.854 4.325 ( 0.000 0.149 -3.480) 3.483 4.342 ( 0.000 1.614 -2.847) 3.272 4.403 ( 0.000 -0.848 -0.906) 1.241 4.425 ( 0.000 0.535 -1.177) 1.293 4.443 ( -0.000 1.708 -1.259) 2.122 4.533 ( 0.000 -2.326 1.158) 2.598 7.100 ( 0.000 -4.568 1.472) 4.800 7.192 ( -0.000 -2.910 6.609) 7.221 8.107 ( 0.000 -2.811 0.436) 2.845 8.164 ( 0.000 0.760 -0.790) 1.096 8.368 ( 0.000 -0.578 -1.060) 1.207 8.876 ( 0.000 3.850 -19.644) 20.018======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.172 ( 0.274 4.192 6.635) 7.853 1.198 ( -1.385 3.172 5.566) 6.555 1.288 ( -1.512 0.253 -0.587) 1.642 1.401 ( 1.446 -1.244 -0.100) 1.910 1.498 ( -1.621 5.347 -3.128) 6.403 1.542 ( -0.201 5.455 -2.773) 6.123 1.687 ( -0.619 -1.990 7.133) 7.431 1.774 ( 1.425 -1.869 2.316) 3.300 1.869 ( -3.428 2.482 2.808) 5.079 1.944 ( 0.993 0.204 0.724) 1.246 1.972 ( 1.762 -0.494 5.016) 5.340 2.143 ( 2.053 -6.236 -2.764) 7.124 3.209 ( 2.137 -0.849 2.634) 3.496 3.290 ( -1.853 0.396 0.752) 2.039 3.329 ( 0.130 0.482 -1.240) 1.336 4.297 ( -1.243 0.090 -2.668) 2.945 4.339 ( -0.132 2.336 -1.914) 3.023 4.388 ( -1.081 -1.200 -0.675) 1.751 4.420 ( 0.096 1.136 -0.932) 1.473 4.453 ( 0.260 1.840 -0.660) 1.972 4.511 ( 0.317 -2.917 0.688) 3.014 7.062 ( 0.781 -3.888 1.046) 4.102 7.212 ( 3.421 -2.884 6.345) 7.764 8.103 ( 1.302 -0.996 2.802) 3.246 8.154 ( 2.370 0.774 0.960) 2.672 8.356 ( -0.538 -0.799 -0.534) 1.101 8.742 ( -6.400 3.846 -17.291) 18.835======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( 1.686 -0.346 1.591) 2.344 1.268 ( -0.496 1.488 0.407) 1.620 1.290 ( 1.883 -4.164 0.181) 4.574 1.370 ( 2.487 0.803 2.817) 3.843 1.537 ( -2.073 4.036 -2.367) 5.117 1.605 ( -3.140 3.412 -1.989) 5.045 1.712 ( -2.473 -4.420 0.515) 5.091 1.736 ( 4.881 -1.469 1.525) 5.320 1.895 ( 2.280 -1.509 2.505) 3.708 1.962 ( 3.949 -0.760 2.366) 4.666 2.006 ( -0.739 0.818 -0.558) 1.235 2.030 ( 0.510 -0.757 -1.185) 1.495 3.207 ( 2.389 -0.610 2.762) 3.702 3.299 ( 0.422 -0.387 -2.081) 2.159 3.328 ( -1.515 0.548 0.212) 1.625 4.298 ( -2.657 0.070 -1.291) 2.955 4.352 ( -0.640 2.069 -0.932) 2.358 4.384 ( -1.848 -1.520 -0.337) 2.416 4.431 ( 0.621 1.655 0.588) 1.863 4.454 ( 0.682 0.974 -0.970) 1.534 4.488 ( -0.418 -1.741 0.175) 1.799 7.025 ( 1.755 -1.275 0.366) 2.200 7.197 ( 4.735 -1.418 3.577) 6.101 8.084 ( 3.966 0.624 0.346) 4.030 8.178 ( 0.460 -1.182 4.914) 5.076 8.343 ( -0.054 0.085 -1.407) 1.410 8.745 ( -13.091 3.963 -9.189) 16.478======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.154 ( 8.381 -7.138 -0.000) 11.009 1.177 ( 3.810 -3.666 -0.000) 5.288 1.291 ( -1.745 0.699 0.000) 1.879 1.402 ( -0.670 1.591 0.000) 1.727 1.555 ( 3.437 -4.712 -0.000) 5.832 1.579 ( 2.999 1.024 -0.000) 3.169 1.658 ( -2.434 -8.033 -0.000) 8.394 1.711 ( 4.271 2.410 0.000) 4.904 1.858 ( 2.182 -2.264 -0.000) 3.145 1.905 ( 7.728 -0.845 -0.000) 7.774 1.975 ( -3.172 -0.829 0.000) 3.279 2.105 ( -0.962 6.013 0.000) 6.090 3.194 ( 2.088 -0.204 -0.000) 2.098 3.271 ( 0.849 -0.420 -0.000) 0.947 3.345 ( -0.684 -0.250 0.000) 0.728 4.326 ( -3.419 0.071 0.000) 3.420 4.377 ( -1.184 1.467 0.000) 1.885 4.384 ( -1.945 -1.953 -0.000) 2.756 4.435 ( 0.154 -0.216 -0.000) 0.265 4.466 ( 0.709 3.280 0.000) 3.356 4.480 ( -0.609 -1.268 -0.000) 1.407 7.007 ( 2.557 2.012 0.000) 3.253 7.161 ( 3.737 0.022 -0.000) 3.737 8.061 ( 1.892 1.291 0.000) 2.290 8.189 ( 0.229 -1.391 -0.000) 1.410 8.345 ( -0.615 1.168 0.000) 1.319 8.899 ( -15.473 2.807 0.000) 15.726======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( 0.000 2.413 6.001) 6.468 1.226 ( 0.000 2.382 6.625) 7.040 1.269 ( 0.000 1.207 0.724) 1.408 1.368 ( 0.000 3.418 -3.448) 4.855 1.384 ( 0.000 5.027 -4.805) 6.954 1.481 ( -0.000 0.449 -1.748) 1.804 1.798 ( 0.000 0.128 3.424) 3.426 1.808 ( -0.000 3.304 0.502) 3.342 1.819 ( 0.000 -3.069 2.969) 4.271 2.003 ( 0.000 -2.568 3.554) 4.385 2.034 ( 0.000 0.001 3.196) 3.196 2.186 ( 0.000 -5.530 -3.266) 6.422 3.261 ( 0.000 -0.878 2.287) 2.449 3.282 ( 0.000 0.133 0.498) 0.516 3.308 ( 0.000 0.518 -1.388) 1.481 4.265 ( -0.000 0.022 -1.540) 1.540 4.293 ( 0.000 2.280 -1.257) 2.604 4.388 ( -0.000 -0.955 -0.342) 1.015 4.393 ( -0.000 1.145 -1.105) 1.591 4.427 ( -0.000 2.080 -0.277) 2.098 4.552 ( -0.000 -2.492 0.466) 2.535 7.115 ( -0.000 -3.283 0.238) 3.292 7.365 ( -0.000 -7.385 6.259) 9.681 8.152 ( -0.000 1.315 -0.284) 1.346 8.173 ( -0.000 1.000 6.713) 6.787 8.352 ( 0.000 -0.390 -0.747) 0.843 8.451 ( -0.000 5.756 -16.797) 17.756======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.244 ( 0.846 0.537 0.000) 1.002 1.264 ( 0.548 -0.093 -0.000) 0.556 1.303 ( -1.856 -0.101 0.000) 1.859 1.425 ( -1.398 7.620 0.000) 7.747 1.446 ( 3.617 -1.089 -0.000) 3.777 1.468 ( -4.977 7.943 0.000) 9.373 1.766 ( -2.072 -8.132 -0.000) 8.391 1.793 ( 5.008 2.258 -0.000) 5.494 1.908 ( -5.065 4.581 0.000) 6.829 1.980 ( 2.959 -2.649 -0.000) 3.972 2.043 ( 1.668 -0.802 -0.000) 1.851 2.078 ( 2.171 -6.512 -0.000) 6.864 3.260 ( 1.984 -0.647 -0.000) 2.087 3.291 ( 0.259 -0.212 -0.000) 0.335 3.303 ( -1.710 0.508 0.000) 1.783 4.265 ( -1.555 0.036 0.000) 1.555 4.315 ( -0.301 2.482 0.000) 2.500 4.381 ( -1.152 -1.272 -0.000) 1.716 4.407 ( -0.031 2.288 0.000) 2.288 4.446 ( 0.424 1.751 0.000) 1.802 4.519 ( 0.467 -3.082 -0.000) 3.117 7.071 ( 1.131 -3.335 -0.000) 3.522 7.302 ( 3.807 -4.911 -0.000) 6.214 8.130 ( 5.192 1.375 -0.000) 5.371 8.247 ( 0.650 -2.336 -0.000) 2.425 8.323 ( -0.105 0.613 0.000) 0.622 8.481 ( -10.720 6.880 0.000) 12.738======================= 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 4.63e-04 1.10e-04 1.10e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( -0.000 0.157 2.315) 2.320 1.259 ( -0.000 1.078 -0.206) 1.097 1.285 ( 0.000 0.959 1.685) 1.939 1.430 ( -0.000 0.775 3.875) 3.952 1.510 ( -0.000 3.058 -2.214) 3.776 1.570 ( -0.000 8.173 -4.773) 9.465 1.644 ( -0.000 -8.730 0.429) 8.741 1.845 ( 0.000 -0.678 5.676) 5.717 1.899 ( 0.000 4.378 1.072) 4.507 1.951 ( 0.000 -0.155 0.260) 0.303 2.035 ( -0.000 0.085 3.272) 3.274 2.048 ( -0.000 -5.471 -3.399) 6.441 3.251 ( -0.000 0.017 2.768) 2.768 3.286 ( -0.000 0.191 0.411) 0.453 3.312 ( -0.000 -0.178 -2.164) 2.172 4.265 ( -0.000 0.010 -1.616) 1.616 4.345 ( -0.000 1.994 -1.180) 2.317 4.360 ( 0.000 -1.584 -0.395) 1.632 4.439 ( -0.000 2.809 0.160) 2.814 4.466 ( 0.000 1.040 -0.430) 1.126 4.479 ( 0.000 -3.746 0.334) 3.761 7.044 ( 0.000 -1.627 0.723) 1.780 7.265 ( -0.000 -1.366 3.765) 4.005 8.164 ( 0.000 -1.377 7.153) 7.284 8.193 ( 0.000 2.298 0.135) 2.302 8.335 ( 0.000 -0.688 -0.527) 0.866 8.549 ( 0.000 1.252 -13.621) 13.678=================== 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 38.069 38.069 38.069 0.000 -0.000 -0.000 3/19683 20.0 11.017 11.017 11.017 0.000 -0.000 -0.000 3/19683 30.0 6.129 6.129 6.129 0.000 -0.000 -0.000 3/19683 40.0 4.093 4.093 4.093 0.000 -0.000 -0.000 3/19683 50.0 3.053 3.053 3.053 0.000 -0.000 -0.000 3/19683 60.0 2.438 2.438 2.438 0.000 -0.000 -0.000 3/19683 70.0 2.038 2.038 2.038 0.000 -0.000 -0.000 3/19683 80.0 1.758 1.758 1.758 0.000 -0.000 -0.000 3/19683 90.0 1.551 1.551 1.551 0.000 -0.000 -0.000 3/19683 100.0 1.392 1.392 1.392 0.000 -0.000 -0.000 3/19683 110.0 1.265 1.265 1.265 0.000 -0.000 -0.000 3/19683 120.0 1.162 1.162 1.162 0.000 -0.000 -0.000 3/19683 130.0 1.076 1.076 1.076 0.000 -0.000 -0.000 3/19683 140.0 1.002 1.002 1.002 0.000 -0.000 -0.000 3/19683 150.0 0.939 0.939 0.939 0.000 -0.000 -0.000 3/19683 160.0 0.884 0.884 0.884 0.000 -0.000 -0.000 3/19683 170.0 0.835 0.835 0.835 0.000 -0.000 -0.000 3/19683 180.0 0.791 0.791 0.791 0.000 -0.000 -0.000 3/19683 190.0 0.752 0.752 0.752 0.000 -0.000 -0.000 3/19683 200.0 0.717 0.717 0.717 0.000 -0.000 -0.000 3/19683 210.0 0.685 0.685 0.685 0.000 -0.000 -0.000 3/19683 220.0 0.655 0.655 0.655 0.000 -0.000 -0.000 3/19683 230.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/19683 240.0 0.604 0.604 0.604 0.000 -0.000 -0.000 3/19683 250.0 0.581 0.581 0.581 0.000 -0.000 -0.000 3/19683 260.0 0.560 0.560 0.560 0.000 -0.000 -0.000 3/19683 270.0 0.540 0.540 0.540 0.000 -0.000 -0.000 3/19683 280.0 0.522 0.522 0.522 0.000 -0.000 -0.000 3/19683 290.0 0.505 0.505 0.505 0.000 -0.000 -0.000 3/19683 300.0 0.489 0.489 0.489 0.000 -0.000 -0.000 3/19683 310.0 0.474 0.474 0.474 0.000 -0.000 -0.000 3/19683 320.0 0.460 0.460 0.460 0.000 -0.000 -0.000 3/19683 330.0 0.447 0.447 0.447 0.000 -0.000 -0.000 3/19683 340.0 0.434 0.434 0.434 0.000 -0.000 -0.000 3/19683 350.0 0.422 0.422 0.422 0.000 -0.000 -0.000 3/19683 360.0 0.411 0.411 0.411 0.000 -0.000 -0.000 3/19683 370.0 0.400 0.400 0.400 0.000 -0.000 -0.000 3/19683 380.0 0.390 0.390 0.390 0.000 -0.000 -0.000 3/19683 390.0 0.380 0.380 0.380 0.000 -0.000 -0.000 3/19683 400.0 0.371 0.371 0.371 0.000 -0.000 -0.000 3/19683 410.0 0.363 0.363 0.363 0.000 -0.000 -0.000 3/19683 420.0 0.354 0.354 0.354 0.000 -0.000 -0.000 3/19683 430.0 0.346 0.346 0.346 0.000 -0.000 -0.000 3/19683 440.0 0.339 0.339 0.339 0.000 -0.000 -0.000 3/19683 450.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/19683 460.0 0.324 0.324 0.324 0.000 -0.000 -0.000 3/19683 470.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/19683 480.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/19683 490.0 0.305 0.305 0.305 0.000 -0.000 -0.000 3/19683 500.0 0.299 0.299 0.299 0.000 -0.000 -0.000 3/19683 510.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/19683 520.0 0.288 0.288 0.288 0.000 -0.000 -0.000 3/19683 530.0 0.283 0.283 0.283 0.000 -0.000 -0.000 3/19683 540.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/19683 550.0 0.273 0.273 0.273 0.000 -0.000 -0.000 3/19683 560.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/19683 570.0 0.263 0.263 0.263 0.000 -0.000 -0.000 3/19683 580.0 0.259 0.259 0.259 0.000 -0.000 -0.000 3/19683 590.0 0.255 0.255 0.255 0.000 -0.000 -0.000 3/19683 600.0 0.251 0.251 0.251 0.000 -0.000 -0.000 3/19683 610.0 0.247 0.247 0.247 0.000 -0.000 -0.000 3/19683 620.0 0.243 0.243 0.243 0.000 -0.000 -0.000 3/19683 630.0 0.239 0.239 0.239 0.000 -0.000 -0.000 3/19683 640.0 0.235 0.235 0.235 0.000 -0.000 -0.000 3/19683 650.0 0.232 0.232 0.232 0.000 -0.000 -0.000 3/19683 660.0 0.228 0.228 0.228 0.000 -0.000 -0.000 3/19683 670.0 0.225 0.225 0.225 0.000 -0.000 -0.000 3/19683 680.0 0.222 0.222 0.222 0.000 -0.000 -0.000 3/19683 690.0 0.219 0.219 0.219 0.000 -0.000 -0.000 3/19683 700.0 0.216 0.216 0.216 0.000 -0.000 -0.000 3/19683 710.0 0.213 0.213 0.213 0.000 -0.000 -0.000 3/19683 720.0 0.210 0.210 0.210 0.000 -0.000 -0.000 3/19683 730.0 0.207 0.207 0.207 0.000 -0.000 -0.000 3/19683 740.0 0.204 0.204 0.204 0.000 -0.000 -0.000 3/19683 750.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/19683 760.0 0.199 0.199 0.199 0.000 -0.000 -0.000 3/19683 770.0 0.196 0.196 0.196 0.000 -0.000 -0.000 3/19683 780.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/19683 790.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/19683 800.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/19683 810.0 0.187 0.187 0.187 0.000 -0.000 -0.000 3/19683 820.0 0.185 0.185 0.185 0.000 -0.000 -0.000 3/19683 830.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/19683 840.0 0.180 0.180 0.180 0.000 -0.000 -0.000 3/19683 850.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/19683 860.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/19683 870.0 0.174 0.174 0.174 0.000 -0.000 -0.000 3/19683 880.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/19683 890.0 0.170 0.170 0.170 0.000 -0.000 -0.000 3/19683 900.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/19683 910.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/19683 920.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/19683 930.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/19683 940.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/19683 950.0 0.160 0.160 0.160 0.000 -0.000 -0.000 3/19683 960.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/19683 970.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/19683 980.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/19683 990.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/19683 1000.0 0.152 0.152 0.152 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 06:34:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|