# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/d46981c8-5c1e-45c7-a335-5f33342a9a42/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 Rb2H6Pt / Fm-3m (225) / materials id 643101](https://mdr.nims.go.jp/datasets/32ba3f5a-c835-4371-aae1-19f38b20ebab) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:08:04]-------------------------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 4.169706825000000 4.169706825000000 b 4.169706825000000 0.000000000000000 4.169706825000000 c 4.169706825000000 4.169706825000000 0.000000000000000Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *3 H 0.19748506257937 0.80251493742063 0.80251493742063 1.008 4 H 0.80251493742064 0.19748506257936 0.80251493742064 1.008 5 H 0.19748506257937 0.19748506257937 0.80251493742063 1.008 6 H 0.80251493742064 0.19748506257936 0.19748506257936 1.008 7 H 0.19748506257937 0.80251493742063 0.19748506257937 1.008 8 H 0.80251493742063 0.80251493742063 0.19748506257937 1.008 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.339413649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.339413649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.339413649999999Atomic positions (fractional): *1 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 *9 H 0.80251493742063 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.30251493742064 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.69748506257937 1.008 > 5 12 H 0.19748506257936 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.69748506257937 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.80251493742063 1.008 > 8 15 H 0.80251493742063 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.80251493742063 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.19748506257936 1.008 > 5 18 H 0.19748506257936 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.19748506257936 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.30251493742064 1.008 > 8 21 H 0.30251493742064 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.30251493742064 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.19748506257936 1.008 > 5 24 H 0.69748506257937 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.69748506257937 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.30251493742064 1.008 > 8 27 H 0.30251493742064 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.80251493742063 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.69748506257937 1.008 > 5 30 H 0.69748506257937 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.19748506257936 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.80251493742063 1.008 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 8.339413649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.339413649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.339413649999999Atomic positions (fractional): *1 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 *9 H 0.80251493742063 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.30251493742064 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.69748506257937 1.008 > 5 12 H 0.19748506257936 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.69748506257937 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.80251493742063 1.008 > 8 15 H 0.80251493742063 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.80251493742063 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.19748506257936 1.008 > 5 18 H 0.19748506257936 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.19748506257936 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.30251493742064 1.008 > 8 21 H 0.30251493742064 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.30251493742064 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.19748506257936 1.008 > 5 24 H 0.69748506257937 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.69748506257937 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.30251493742064 1.008 > 8 27 H 0.30251493742064 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.80251493742063 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.69748506257937 1.008 > 5 30 H 0.69748506257937 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.19748506257936 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.80251493742063 1.008 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.8609503 0.0000000 0.0000000 0.0000000 2.8609503 0.0000000 0.0000000 0.0000000 2.8609503-------------------------- Born effective charges -------------------------- 1 Rb 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 2 Rb 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 3 H -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 4 H 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 5 H 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 6 H -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 7 H 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 8 H 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 9 Pt -0.5917891 0.0000000 0.0000000 0.0000000 -0.5917891 0.0000000 0.0000000 0.0000000 -0.5917891----------------------------------------------------------------------------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: 0.005Solver: 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 (yy) 0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 21:08:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:08:06]-------------------------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 4.169706825000000 4.169706825000000 b 4.169706825000000 0.000000000000000 4.169706825000000 c 4.169706825000000 4.169706825000000 0.000000000000000Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 H 0.19748506257937 0.80251493742063 0.80251493742063 1.008 4 H 0.80251493742064 0.19748506257936 0.80251493742064 1.008 5 H 0.19748506257937 0.19748506257937 0.80251493742063 1.008 6 H 0.80251493742064 0.19748506257936 0.19748506257936 1.008 7 H 0.19748506257937 0.80251493742063 0.19748506257937 1.008 8 H 0.80251493742063 0.80251493742063 0.19748506257937 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 8.339413649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.339413649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.339413649999999Atomic positions (fractional): 1 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 9 H 0.80251493742063 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.30251493742064 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.69748506257937 1.008 > 11 12 H 0.19748506257936 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.69748506257937 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.80251493742063 1.008 > 14 15 H 0.80251493742063 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.80251493742063 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.19748506257936 1.008 > 11 18 H 0.19748506257936 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.19748506257936 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.30251493742064 1.008 > 14 21 H 0.30251493742064 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.30251493742064 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.19748506257936 1.008 > 11 24 H 0.69748506257937 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.69748506257937 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.30251493742064 1.008 > 14 27 H 0.30251493742064 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.80251493742063 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.69748506257937 1.008 > 11 30 H 0.69748506257937 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.19748506257936 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.80251493742063 1.008 > 14 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.8609503 0.0000000 0.0000000 0.0000000 2.8609503 0.0000000 0.0000000 0.0000000 2.8609503-------------------------- Born effective charges -------------------------- 1 Rb 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 2 Rb 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 3 H -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 4 H 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 5 H 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 6 H -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 7 H 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 8 H 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 9 Pt -0.5917891 0.0000000 0.0000000 0.0000000 -0.5917891 0.0000000 0.0000000 0.0000000 -0.5917891----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 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: 0.00000012 (yxz) 0.00000012 (yxz) 0.00000012 (yzx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:08:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:08:07]-------------------------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 4.169706825000000 4.169706825000000 b 4.169706825000000 0.000000000000000 4.169706825000000 c 4.169706825000000 4.169706825000000 0.000000000000000Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 H 0.19748506257937 0.80251493742063 0.80251493742063 1.008 4 H 0.80251493742064 0.19748506257936 0.80251493742064 1.008 5 H 0.19748506257937 0.19748506257937 0.80251493742063 1.008 6 H 0.80251493742064 0.19748506257936 0.19748506257936 1.008 7 H 0.19748506257937 0.80251493742063 0.19748506257937 1.008 8 H 0.80251493742063 0.80251493742063 0.19748506257937 1.008 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084-------------------------------- supercell ---------------------------------Lattice vectors: a 8.339413649999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.339413649999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.339413649999999Atomic positions (fractional): 1 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 2 9 H 0.80251493742063 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.30251493742064 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.69748506257937 1.008 > 11 12 H 0.19748506257936 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.69748506257937 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.80251493742063 1.008 > 14 15 H 0.80251493742063 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.80251493742063 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.19748506257936 1.008 > 11 18 H 0.19748506257936 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.19748506257936 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.30251493742064 1.008 > 14 21 H 0.30251493742064 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.30251493742064 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.19748506257936 1.008 > 11 24 H 0.69748506257937 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.69748506257937 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.30251493742064 1.008 > 14 27 H 0.30251493742064 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.80251493742063 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.69748506257937 1.008 > 11 30 H 0.69748506257937 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.19748506257936 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.80251493742063 1.008 > 14 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.8609503 0.0000000 0.0000000 0.0000000 2.8609503 0.0000000 0.0000000 0.0000000 2.8609503-------------------------- Born effective charges -------------------------- 1 Rb 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 2 Rb 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 0.0000000 0.0000000 0.0000000 1.1021610 3 H -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 4 H 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 5 H 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 6 H -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 7 H 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 0.0000000 0.0000000 0.0000000 0.0746013 8 H 0.0746013 0.0000000 0.0000000 0.0000000 0.0746013 0.0000000 0.0000000 0.0000000 -0.9554692 9 Pt -0.5917891 0.0000000 0.0000000 0.0000000 -0.5917891 0.0000000 0.0000000 0.0000000 -0.5917891----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000012 (yxz) 0.00000012 (yxz) 0.00000012 (yzx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 10 ]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: 0.79, Number of G-points: 307, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/47) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 47Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 23.307 ( 0.000 0.000 0.000) 0.000 23.307 ( 0.000 0.000 0.000) 0.000 23.307 ( 0.000 0.000 0.000) 0.000 24.175 ( 0.000 0.000 0.000) 0.000 24.175 ( 0.000 0.000 0.000) 0.000 24.175 ( 0.000 0.000 0.000) 0.000 25.731 ( 0.000 0.000 0.000) 0.000 25.731 ( 0.000 0.000 0.000) 0.000 25.731 ( 0.000 0.000 0.000) 0.000 52.409 ( 0.000 0.000 0.000) 0.000 52.409 ( 0.000 0.000 0.000) 0.000 52.409 ( 0.000 0.000 0.000) 0.000 63.073 ( 0.000 0.000 0.000) 0.000 63.073 ( 0.000 0.000 0.000) 0.000 63.184 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/47) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.326 ( -8.854 8.854 8.854) 15.335 0.326 ( -8.854 8.854 8.854) 15.335 0.541 ( -14.929 14.929 14.929) 25.858 2.445 ( 0.879 -0.879 -0.879) 1.523 2.445 ( 0.879 -0.879 -0.879) 1.523 2.468 ( -0.399 0.399 0.399) 0.691 2.783 ( -0.353 0.353 0.353) 0.611 2.783 ( -0.353 0.353 0.353) 0.611 3.585 ( 2.458 -2.458 -2.458) 4.258 11.259 ( 0.010 -0.010 -0.010) 0.017 11.259 ( 0.010 -0.010 -0.010) 0.017 11.261 ( -0.100 0.100 0.100) 0.173 23.311 ( -0.169 0.169 0.169) 0.293 23.311 ( -0.191 0.191 0.191) 0.331 23.311 ( -0.191 0.191 0.191) 0.331 24.174 ( 0.067 -0.067 -0.067) 0.116 24.174 ( 0.067 -0.067 -0.067) 0.116 24.178 ( -0.124 0.124 0.124) 0.214 25.734 ( -0.119 0.119 0.119) 0.206 25.734 ( -0.119 0.119 0.119) 0.206 25.814 ( 0.232 -0.232 -0.232) 0.402 52.437 ( -1.481 1.481 1.481) 2.565 52.437 ( -1.481 1.481 1.481) 2.565 54.111 ( 3.705 -3.705 -3.705) 6.418 63.041 ( 1.700 -1.700 -1.700) 2.945 63.041 ( 1.700 -1.700 -1.700) 2.945 63.189 ( -0.269 0.269 0.269) 0.466======================= Grid point 2 (3/47) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.630 ( -7.929 7.929 7.929) 13.733 0.630 ( -7.929 7.929 7.929) 13.733 1.071 ( -14.487 14.487 14.487) 25.092 2.399 ( 1.655 -1.655 -1.655) 2.866 2.399 ( 1.655 -1.655 -1.655) 2.866 2.489 ( -0.740 0.740 0.740) 1.281 2.801 ( -0.626 0.626 0.626) 1.084 2.801 ( -0.626 0.626 0.626) 1.084 3.452 ( 4.918 -4.918 -4.918) 8.518 11.258 ( 0.014 -0.014 -0.014) 0.024 11.258 ( 0.014 -0.014 -0.014) 0.024 11.266 ( -0.162 0.162 0.162) 0.280 23.319 ( -0.276 0.276 0.276) 0.478 23.320 ( -0.312 0.312 0.312) 0.540 23.320 ( -0.312 0.312 0.312) 0.540 24.171 ( 0.112 -0.112 -0.112) 0.194 24.171 ( 0.112 -0.112 -0.112) 0.194 24.184 ( -0.200 0.200 0.200) 0.346 25.739 ( -0.194 0.194 0.194) 0.335 25.739 ( -0.194 0.194 0.194) 0.335 25.803 ( 0.379 -0.379 -0.379) 0.656 52.510 ( -2.464 2.464 2.464) 4.267 52.510 ( -2.464 2.464 2.464) 4.267 53.931 ( 5.991 -5.991 -5.991) 10.376 62.958 ( 2.810 -2.810 -2.810) 4.867 62.958 ( 2.810 -2.810 -2.810) 4.867 63.202 ( -0.404 0.404 0.404) 0.700======================= Grid point 3 (4/47) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( -6.295 6.295 6.295) 10.904 0.888 ( -6.295 6.295 6.295) 10.904 1.579 ( -13.711 13.711 13.711) 23.747 2.331 ( 2.038 -2.038 -2.038) 3.529 2.331 ( 2.038 -2.038 -2.038) 3.529 2.519 ( -0.869 0.869 0.869) 1.506 2.825 ( -0.685 0.685 0.685) 1.186 2.825 ( -0.685 0.685 0.685) 1.186 3.232 ( 7.269 -7.269 -7.269) 12.590 11.258 ( 0.012 -0.012 -0.012) 0.020 11.258 ( 0.012 -0.012 -0.012) 0.020 11.272 ( -0.162 0.162 0.162) 0.280 23.329 ( -0.279 0.279 0.279) 0.484 23.332 ( -0.315 0.315 0.315) 0.546 23.332 ( -0.315 0.315 0.315) 0.546 24.167 ( 0.117 -0.117 -0.117) 0.204 24.167 ( 0.117 -0.117 -0.117) 0.204 24.191 ( -0.200 0.200 0.200) 0.346 25.747 ( -0.195 0.195 0.195) 0.338 25.747 ( -0.195 0.195 0.195) 0.338 25.789 ( 0.383 -0.383 -0.383) 0.663 52.603 ( -2.551 2.551 2.551) 4.419 52.603 ( -2.551 2.551 2.551) 4.419 53.708 ( 5.986 -5.986 -5.986) 10.369 62.852 ( 2.886 -2.886 -2.886) 4.998 62.852 ( 2.886 -2.886 -2.886) 4.998 63.216 ( -0.368 0.368 0.368) 0.637======================= Grid point 4 (5/47) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -3.680 3.680 3.680) 6.375 1.071 ( -3.680 3.680 3.680) 6.375 2.048 ( -12.069 12.069 12.069) 20.905 2.263 ( 1.549 -1.549 -1.549) 2.682 2.263 ( 1.549 -1.549 -1.549) 2.682 2.549 ( -0.837 0.837 0.837) 1.450 2.846 ( -0.449 0.449 0.449) 0.778 2.846 ( -0.449 0.449 0.449) 0.778 2.935 ( 9.080 -9.080 -9.080) 15.726 11.257 ( 0.006 -0.006 -0.006) 0.011 11.257 ( 0.006 -0.006 -0.006) 0.011 11.276 ( -0.100 0.100 0.100) 0.173 23.338 ( -0.174 0.174 0.174) 0.302 23.342 ( -0.197 0.197 0.197) 0.341 23.342 ( -0.197 0.197 0.197) 0.341 24.163 ( 0.075 -0.075 -0.075) 0.130 24.163 ( 0.075 -0.075 -0.075) 0.130 24.197 ( -0.123 0.123 0.123) 0.214 25.753 ( -0.121 0.121 0.121) 0.210 25.753 ( -0.121 0.121 0.121) 0.210 25.777 ( 0.238 -0.238 -0.238) 0.413 52.681 ( -1.622 1.622 1.622) 2.809 52.681 ( -1.622 1.622 1.622) 2.809 53.528 ( 3.699 -3.699 -3.699) 6.406 62.764 ( 1.823 -1.823 -1.823) 3.158 62.764 ( 1.823 -1.823 -1.823) 3.158 63.227 ( -0.210 0.210 0.210) 0.363======================= Grid point 5 (6/47) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.139 ( -0.000 0.000 0.000) 0.000 1.139 ( -0.000 0.000 0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 2.346 ( 0.000 -0.000 -0.000) 0.000 2.627 ( -0.000 0.000 0.000) 0.000 2.629 ( 0.000 -0.000 -0.000) 0.000 2.855 ( -0.000 0.000 0.000) 0.000 2.855 ( -0.000 0.000 0.000) 0.000 11.257 ( -0.000 0.000 0.000) 0.000 11.257 ( -0.000 0.000 0.000) 0.000 11.278 ( -0.000 0.000 0.000) 0.000 23.341 ( -0.000 0.000 0.000) 0.000 23.345 ( -0.000 0.000 0.000) 0.000 23.345 ( -0.000 0.000 0.000) 0.000 24.162 ( -0.000 0.000 0.000) 0.000 24.162 ( -0.000 0.000 0.000) 0.000 24.200 ( -0.000 0.000 0.000) 0.000 25.755 ( -0.000 0.000 0.000) 0.000 25.755 ( -0.000 0.000 0.000) 0.000 25.773 ( -0.000 0.000 0.000) 0.000 52.711 ( -0.000 0.000 0.000) 0.000 52.711 ( -0.000 0.000 0.000) 0.000 53.459 ( -0.000 0.000 0.000) 0.000 62.730 ( -0.000 0.000 0.000) 0.000 62.730 ( -0.000 0.000 0.000) 0.000 63.231 ( -0.000 0.000 0.000) 0.000======================= Grid point 12 (7/47) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.341 ( -0.000 0.000 14.215) 14.215 0.341 ( -0.000 0.000 14.215) 14.215 0.663 ( -0.000 0.000 26.966) 26.966 2.423 ( 0.000 -0.000 -3.071) 3.071 2.444 ( 0.000 -0.000 -1.602) 1.602 2.444 ( 0.000 -0.000 -1.602) 1.602 2.775 ( -0.000 0.000 0.046) 0.046 2.775 ( -0.000 0.000 0.046) 0.046 3.602 ( 0.000 -0.000 -2.286) 2.286 11.256 ( 0.000 -0.000 -0.208) 0.208 11.256 ( 0.000 -0.000 -0.208) 0.208 11.266 ( -0.000 0.000 0.572) 0.572 23.308 ( -0.000 0.000 0.079) 0.079 23.313 ( -0.000 0.000 0.473) 0.473 23.313 ( -0.000 0.000 0.473) 0.473 24.175 ( 0.000 -0.000 -0.059) 0.059 24.175 ( 0.000 -0.000 -0.059) 0.059 24.177 ( -0.000 0.000 0.101) 0.101 25.734 ( -0.000 0.000 0.169) 0.169 25.734 ( -0.000 0.000 0.169) 0.169 25.815 ( 0.000 -0.000 -0.329) 0.329 52.402 ( 0.000 -0.000 -0.606) 0.606 52.402 ( 0.000 -0.000 -0.606) 0.606 54.106 ( 0.000 -0.000 -6.241) 6.241 63.048 ( 0.000 -0.000 -1.839) 1.839 63.073 ( 0.000 -0.000 -0.013) 0.013 63.191 ( -0.000 0.000 0.593) 0.593======================= Grid point 13 (8/47) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.575 ( -4.897 4.897 12.171) 14.004 0.605 ( -6.278 6.278 12.616) 15.427 1.046 ( -5.891 5.891 23.204) 24.654 2.374 ( 0.311 -0.311 -4.374) 4.396 2.407 ( 0.861 -0.861 -2.705) 2.966 2.455 ( -2.307 2.307 -1.937) 3.795 2.784 ( -0.527 0.527 0.336) 0.818 2.786 ( -0.692 0.692 -0.103) 0.984 3.515 ( 4.032 -4.032 -3.574) 6.730 11.254 ( -0.059 0.059 -0.272) 0.285 11.255 ( -0.132 0.132 -0.265) 0.324 11.273 ( 0.121 -0.121 0.741) 0.761 23.312 ( -0.234 0.234 0.103) 0.346 23.322 ( -0.125 0.125 0.618) 0.643 23.322 ( -0.138 0.138 0.619) 0.649 24.172 ( 0.117 -0.117 -0.083) 0.185 24.173 ( 0.081 -0.081 -0.079) 0.139 24.181 ( -0.185 0.185 0.136) 0.294 25.737 ( -0.121 0.121 0.224) 0.282 25.738 ( -0.160 0.160 0.225) 0.319 25.806 ( 0.273 -0.273 -0.434) 0.581 52.423 ( -2.442 2.442 -0.780) 3.540 52.463 ( -4.604 4.604 -0.505) 6.531 53.961 ( 3.888 -3.888 -8.954) 10.507 62.975 ( 3.320 -3.320 -2.011) 5.107 63.041 ( 2.554 -2.554 -0.021) 3.612 63.202 ( -0.173 0.173 0.790) 0.827======================= Grid point 14 (9/47) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( -5.205 5.205 9.822) 12.275 0.892 ( -4.734 4.734 12.187) 13.905 1.479 ( -9.409 9.409 18.005) 22.388 2.306 ( 0.471 -0.471 -5.194) 5.237 2.342 ( 1.350 -1.350 -3.543) 4.025 2.497 ( -2.486 2.486 -0.850) 3.618 2.798 ( -0.827 0.827 -1.180) 1.661 2.807 ( -0.815 0.815 0.562) 1.282 3.332 ( 6.810 -6.810 -4.984) 10.844 11.253 ( -0.117 0.117 -0.272) 0.319 11.256 ( -0.194 0.194 -0.222) 0.353 11.277 ( 0.209 -0.209 0.698) 0.758 23.321 ( -0.387 0.387 0.104) 0.557 23.333 ( -0.161 0.161 0.617) 0.658 23.333 ( -0.139 0.139 0.617) 0.647 24.168 ( 0.130 -0.130 -0.062) 0.194 24.169 ( 0.131 -0.131 -0.079) 0.201 24.188 ( -0.231 0.231 0.111) 0.346 25.744 ( -0.179 0.179 0.229) 0.341 25.745 ( -0.189 0.189 0.241) 0.360 25.793 ( 0.363 -0.363 -0.445) 0.680 52.495 ( -4.099 4.099 -0.761) 5.846 52.578 ( -4.580 4.580 0.610) 6.506 53.732 ( 4.789 -4.789 -10.698) 12.662 62.868 ( 3.506 -3.506 -1.502) 5.181 62.957 ( 4.212 -4.212 -0.024) 5.957 63.217 ( -0.191 0.191 0.796) 0.840======================= Grid point 15 (10/47) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.044 ( -3.509 3.509 7.301) 8.828 1.110 ( -1.624 1.624 10.950) 11.188 1.915 ( -10.896 10.896 13.207) 20.295 2.235 ( 0.021 -0.021 -4.891) 4.892 2.266 ( 1.113 -1.113 -3.579) 3.910 2.548 ( -1.688 1.688 0.740) 2.500 2.786 ( -0.538 0.538 -4.625) 4.687 2.833 ( -0.753 0.753 0.579) 1.212 3.082 ( 8.582 -8.582 -4.509) 12.947 11.253 ( -0.150 0.150 -0.211) 0.299 11.258 ( -0.131 0.131 -0.065) 0.197 11.279 ( 0.201 -0.201 0.426) 0.512 23.332 ( -0.378 0.378 0.092) 0.542 23.342 ( -0.057 0.057 0.435) 0.442 23.343 ( -0.091 0.091 0.467) 0.484 24.165 ( 0.113 -0.113 0.028) 0.163 24.165 ( 0.127 -0.127 -0.056) 0.188 24.194 ( -0.207 0.207 0.010) 0.292 25.751 ( -0.152 0.152 0.178) 0.279 25.752 ( -0.133 0.133 0.211) 0.282 25.780 ( 0.288 -0.288 -0.358) 0.542 52.590 ( -4.297 4.297 -0.578) 6.105 52.681 ( -2.662 2.662 1.452) 4.036 53.504 ( 2.627 -2.627 -11.205) 11.805 62.787 ( 2.534 -2.534 0.539) 3.624 62.851 ( 4.312 -4.312 -0.004) 6.098 63.229 ( -0.073 0.073 0.652) 0.660======================= Grid point 16 (11/47) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.160 ( -0.268 0.268 4.012) 4.029 1.219 ( 2.214 -2.214 7.914) 8.510 2.167 ( -2.100 2.100 -3.935) 4.930 2.216 ( -0.199 0.199 -2.378) 2.395 2.319 ( -6.954 6.954 7.164) 12.168 2.595 ( -1.069 1.069 2.521) 2.940 2.655 ( 3.727 -3.727 -9.895) 11.211 2.853 ( -0.343 0.343 0.429) 0.647 2.895 ( 3.583 -3.583 0.305) 5.076 11.255 ( -0.145 0.145 -0.112) 0.234 11.260 ( 0.043 -0.043 0.127) 0.141 11.278 ( 0.089 -0.089 0.050) 0.136 23.340 ( -0.177 0.177 0.078) 0.262 23.346 ( 0.045 -0.045 0.132) 0.147 23.347 ( 0.061 -0.061 0.222) 0.238 24.162 ( 0.067 -0.067 -0.018) 0.096 24.164 ( 0.072 -0.072 0.156) 0.187 24.197 ( -0.121 0.121 -0.128) 0.214 25.755 ( -0.049 0.049 0.091) 0.114 25.756 ( 0.009 -0.009 0.139) 0.139 25.772 ( 0.053 -0.053 -0.197) 0.211 52.674 ( -2.852 2.852 -0.311) 4.045 52.723 ( 0.433 -0.433 0.400) 0.731 53.369 ( -2.217 2.217 -9.235) 9.753 62.764 ( 2.715 -2.715 0.033) 3.840 62.766 ( 1.135 -1.135 3.532) 3.880 63.235 ( 0.116 -0.116 0.438) 0.468======================= Grid point 17 (12/47) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( 3.609 -3.609 0.504) 5.128 1.188 ( 6.152 -6.152 3.763) 9.478 2.145 ( 3.245 -3.245 -7.584) 8.864 2.225 ( -1.931 1.931 -0.545) 2.785 2.241 ( 4.196 -4.196 -5.254) 7.926 2.585 ( 1.029 -1.029 1.441) 2.048 2.747 ( -5.864 5.864 1.026) 8.356 2.858 ( 0.256 -0.256 0.240) 0.435 2.896 ( -3.166 3.166 4.640) 6.448 11.257 ( -0.105 0.105 -0.012) 0.149 11.259 ( 0.168 -0.168 0.138) 0.275 11.277 ( 0.013 -0.013 -0.146) 0.147 23.340 ( 0.196 -0.196 -0.071) 0.287 23.345 ( 0.071 -0.071 -0.028) 0.104 23.345 ( 0.234 -0.234 -0.020) 0.331 24.162 ( -0.027 0.027 0.017) 0.042 24.165 ( 0.024 -0.024 0.263) 0.265 24.196 ( -0.005 0.005 -0.246) 0.246 25.754 ( 0.156 -0.156 -0.063) 0.230 25.755 ( 0.089 -0.089 0.002) 0.126 25.774 ( -0.226 0.226 0.088) 0.332 52.667 ( 2.246 -2.246 -3.698) 4.875 52.711 ( -0.285 0.285 -0.046) 0.406 53.401 ( -6.637 6.637 -3.662) 10.075 62.731 ( -0.001 0.001 0.060) 0.060 62.814 ( -0.144 0.144 6.054) 6.058 63.234 ( 0.323 -0.323 0.217) 0.506======================= Grid point 18 (13/47) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( 6.748 -6.748 -1.678) 9.689 1.026 ( 8.959 -8.959 0.127) 12.670 1.767 ( 13.288 -13.288 -10.123) 21.345 2.261 ( -3.606 3.606 -1.375) 5.282 2.285 ( -2.761 2.761 0.462) 3.932 2.562 ( 2.195 -2.195 1.520) 3.457 2.784 ( -1.169 1.169 -3.017) 3.440 2.847 ( 0.787 -0.787 0.120) 1.120 3.141 ( -7.882 7.882 6.580) 12.944 11.256 ( 0.111 -0.111 -0.028) 0.159 11.259 ( -0.047 0.047 0.054) 0.085 11.274 ( 0.083 -0.083 -0.091) 0.149 23.332 ( 0.305 -0.305 -0.260) 0.503 23.336 ( 0.359 -0.359 -0.163) 0.533 23.340 ( 0.301 -0.301 -0.014) 0.426 24.164 ( -0.114 0.114 0.032) 0.164 24.168 ( -0.014 0.014 0.292) 0.292 24.192 ( 0.100 -0.100 -0.288) 0.321 25.748 ( 0.201 -0.201 -0.186) 0.340 25.751 ( 0.209 -0.209 -0.052) 0.300 25.783 ( -0.389 0.389 0.253) 0.605 52.552 ( 1.796 -1.796 -6.389) 6.875 52.686 ( 2.321 -2.321 0.136) 3.285 53.575 ( -8.558 8.558 0.974) 12.142 62.765 ( -2.709 2.709 0.055) 3.832 62.907 ( -0.898 0.898 6.753) 6.872 63.225 ( 0.503 -0.503 0.032) 0.712======================= Grid point 19 (14/47) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( 10.502 -10.502 -2.126) 15.003 0.797 ( 9.010 -9.010 -2.004) 12.898 1.318 ( 15.512 -15.512 -6.569) 22.899 2.335 ( -3.479 3.479 -0.987) 5.018 2.357 ( -2.594 2.594 0.464) 3.698 2.523 ( 2.001 -2.001 0.702) 2.916 2.774 ( -0.577 0.577 -1.853) 2.024 2.826 ( 1.040 -1.040 0.068) 1.473 3.376 ( -6.363 6.363 3.663) 9.715 11.254 ( -0.022 0.022 -0.110) 0.114 11.260 ( 0.008 -0.008 0.059) 0.060 11.270 ( 0.187 -0.187 -0.006) 0.264 23.321 ( 0.302 -0.302 -0.232) 0.486 23.325 ( 0.389 -0.389 -0.154) 0.571 23.331 ( 0.453 -0.453 -0.008) 0.640 24.168 ( -0.158 0.158 0.024) 0.225 24.172 ( -0.032 0.032 0.211) 0.216 24.186 ( 0.160 -0.160 -0.217) 0.313 25.741 ( 0.204 -0.204 -0.165) 0.332 25.744 ( 0.265 -0.265 -0.052) 0.379 25.797 ( -0.450 0.450 0.221) 0.673 52.447 ( 0.798 -0.798 -5.311) 5.430 52.610 ( 3.882 -3.882 0.162) 5.493 53.806 ( -8.562 8.562 2.231) 12.312 62.853 ( -4.293 4.293 0.026) 6.071 63.003 ( -1.027 1.027 4.838) 5.052 63.211 ( 0.585 -0.585 -0.064) 0.830======================= Grid point 20 (15/47) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.496 ( 10.870 -10.870 0.000) 15.372 0.545 ( 10.599 -10.599 0.000) 14.990 0.879 ( 17.392 -17.392 0.000) 24.596 2.401 ( -2.516 2.516 0.000) 3.558 2.414 ( -1.902 1.902 0.000) 2.690 2.488 ( 1.240 -1.240 0.000) 1.754 2.771 ( -0.239 0.239 0.000) 0.337 2.802 ( 0.948 -0.948 0.000) 1.341 3.527 ( -4.278 4.278 0.000) 6.050 11.255 ( -0.111 0.111 0.000) 0.156 11.260 ( 0.039 -0.039 0.000) 0.056 11.265 ( 0.217 -0.217 0.000) 0.307 23.313 ( 0.226 -0.226 0.000) 0.319 23.316 ( 0.315 -0.315 0.000) 0.446 23.319 ( 0.438 -0.438 0.000) 0.619 24.172 ( -0.146 0.146 0.000) 0.206 24.174 ( -0.039 0.039 0.000) 0.055 24.180 ( 0.164 -0.164 0.000) 0.232 25.736 ( 0.161 -0.161 0.000) 0.227 25.738 ( 0.238 -0.238 0.000) 0.336 25.809 ( -0.385 0.385 0.000) 0.545 52.402 ( 0.017 -0.017 0.000) 0.023 52.516 ( 3.859 -3.859 0.000) 5.457 54.010 ( -6.730 6.730 0.000) 9.517 62.958 ( -4.192 4.192 0.000) 5.929 63.057 ( -0.723 0.723 0.000) 1.022 63.197 ( 0.502 -0.502 0.000) 0.710======================= Grid point 23 (16/47) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.681 ( -0.000 0.000 14.081) 14.081 0.681 ( -0.000 0.000 14.081) 14.081 1.279 ( -0.000 0.000 24.188) 24.188 2.321 ( 0.000 -0.000 -5.256) 5.256 2.375 ( 0.000 -0.000 -4.237) 4.237 2.375 ( 0.000 -0.000 -4.237) 4.237 2.785 ( -0.000 0.000 0.823) 0.823 2.785 ( -0.000 0.000 0.823) 0.823 3.518 ( 0.000 -0.000 -4.701) 4.701 11.249 ( 0.000 -0.000 -0.341) 0.341 11.249 ( 0.000 -0.000 -0.341) 0.341 11.285 ( -0.000 0.000 0.925) 0.925 23.311 ( -0.000 0.000 0.130) 0.130 23.329 ( -0.000 0.000 0.757) 0.757 23.329 ( -0.000 0.000 0.757) 0.757 24.173 ( 0.000 -0.000 -0.097) 0.097 24.173 ( 0.000 -0.000 -0.097) 0.097 24.180 ( -0.000 0.000 0.164) 0.164 25.739 ( -0.000 0.000 0.282) 0.282 25.739 ( -0.000 0.000 0.282) 0.282 25.804 ( 0.000 -0.000 -0.543) 0.543 52.382 ( 0.000 -0.000 -0.967) 0.967 52.382 ( 0.000 -0.000 -0.967) 0.967 53.883 ( 0.000 -0.000 -12.064) 12.064 63.004 ( 0.000 -0.000 -1.429) 1.429 63.072 ( 0.000 -0.000 -0.019) 0.019 63.212 ( -0.000 0.000 1.055) 1.055======================= Grid point 24 (17/47) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.879 ( -2.411 2.411 12.860) 13.305 0.920 ( -5.169 5.169 13.430) 15.290 1.580 ( -2.250 2.250 20.740) 20.983 2.248 ( 0.364 -0.364 -5.793) 5.816 2.310 ( 0.511 -0.511 -5.402) 5.451 2.370 ( -3.958 3.958 -5.091) 7.567 2.793 ( 0.345 -0.345 0.698) 0.852 2.802 ( -0.391 0.391 1.090) 1.222 3.405 ( 4.009 -4.009 -5.605) 7.972 11.246 ( -0.093 0.093 -0.343) 0.368 11.248 ( -0.182 0.182 -0.338) 0.424 11.293 ( 0.225 -0.225 0.918) 0.972 23.315 ( -0.221 0.221 0.135) 0.341 23.339 ( -0.056 0.056 0.752) 0.756 23.339 ( -0.064 0.064 0.738) 0.744 24.170 ( 0.094 -0.094 -0.047) 0.141 24.171 ( 0.072 -0.072 -0.097) 0.141 24.184 ( -0.152 0.152 0.113) 0.243 25.744 ( -0.094 0.094 0.288) 0.317 25.744 ( -0.133 0.133 0.279) 0.337 25.794 ( 0.217 -0.217 -0.539) 0.621 52.402 ( -2.546 2.546 -0.955) 3.725 52.438 ( -5.141 5.141 -1.254) 7.378 53.685 ( 3.221 -3.221 -13.622) 14.363 62.951 ( 3.129 -3.129 0.055) 4.425 63.040 ( 2.556 -2.556 -0.017) 3.614 63.226 ( -0.041 0.041 1.109) 1.111======================= Grid point 25 (18/47) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.081 ( -2.323 2.323 10.487) 10.990 1.202 ( -3.945 3.945 13.454) 14.565 1.879 ( -5.170 5.170 14.225) 15.994 2.171 ( 0.143 -0.143 -5.662) 5.665 2.229 ( 0.443 -0.443 -5.683) 5.718 2.429 ( -5.482 5.482 -4.527) 8.977 2.774 ( 1.594 -1.594 -0.459) 2.301 2.827 ( -0.556 0.556 1.027) 1.293 3.208 ( 6.461 -6.461 -5.448) 10.638 11.246 ( -0.183 0.183 -0.281) 0.383 11.250 ( -0.320 0.320 -0.253) 0.518 11.295 ( 0.444 -0.444 0.720) 0.956 23.324 ( -0.363 0.363 0.118) 0.526 23.348 ( 0.008 -0.008 0.557) 0.557 23.348 ( -0.019 0.019 0.602) 0.602 24.167 ( 0.110 -0.110 -0.073) 0.172 24.168 ( 0.092 -0.092 0.080) 0.153 24.189 ( -0.180 0.180 -0.025) 0.256 25.750 ( -0.124 0.124 0.238) 0.295 25.751 ( -0.161 0.161 0.235) 0.328 25.782 ( 0.278 -0.278 -0.437) 0.588 52.476 ( -4.288 4.288 -0.771) 6.114 52.570 ( -6.407 6.407 -0.728) 9.090 53.427 ( 3.932 -3.932 -14.062) 15.121 62.882 ( 3.363 -3.363 2.274) 5.271 62.957 ( 4.206 -4.206 0.004) 5.948 63.238 ( 0.041 -0.041 0.980) 0.982======================= Grid point 26 (19/47) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( -0.235 0.235 7.094) 7.102 1.397 ( 1.286 -1.286 12.644) 12.774 2.077 ( -1.450 1.450 -3.012) 3.644 2.166 ( -0.561 0.561 -4.515) 4.585 2.203 ( -7.533 7.533 3.778) 11.303 2.507 ( -4.497 4.497 -3.429) 7.226 2.692 ( 4.071 -4.071 -1.378) 5.921 2.850 ( -0.452 0.452 0.742) 0.979 3.001 ( 5.689 -5.689 -2.900) 8.552 11.248 ( -0.235 0.235 -0.180) 0.378 11.256 ( -0.345 0.345 -0.104) 0.499 11.289 ( 0.560 -0.560 0.389) 0.882 23.334 ( -0.355 0.355 0.086) 0.509 23.351 ( 0.151 -0.151 0.281) 0.354 23.353 ( 0.099 -0.099 0.361) 0.388 24.164 ( 0.099 -0.099 -0.035) 0.145 24.168 ( 0.079 -0.079 0.244) 0.269 24.192 ( -0.159 0.159 -0.202) 0.302 25.755 ( -0.079 0.079 0.149) 0.186 25.757 ( -0.105 0.105 0.204) 0.252 25.772 ( 0.188 -0.188 -0.314) 0.411 52.577 ( -4.528 4.528 -0.495) 6.422 52.704 ( -3.766 3.766 1.023) 5.423 53.192 ( 0.622 -0.622 -13.739) 13.767 62.851 ( 4.298 -4.298 0.037) 6.078 62.855 ( 2.016 -2.016 4.284) 5.146 63.246 ( 0.198 -0.198 0.752) 0.802======================= Grid point 27 (20/47) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 3.043 -3.043 3.022) 5.259 1.427 ( 6.869 -6.869 8.643) 13.003 2.073 ( -2.026 2.026 -2.894) 4.072 2.159 ( -2.221 2.221 -2.092) 3.774 2.273 ( 2.832 -2.832 -9.401) 10.218 2.585 ( -3.532 3.532 2.906) 5.779 2.657 ( -2.141 2.141 2.031) 3.646 2.864 ( -0.091 0.091 0.402) 0.423 2.893 ( 1.182 -1.182 -0.173) 1.681 11.252 ( -0.229 0.229 -0.076) 0.333 11.263 ( -0.188 0.188 0.102) 0.285 11.279 ( 0.467 -0.467 0.002) 0.661 23.342 ( -0.173 0.173 0.061) 0.253 23.347 ( 0.274 -0.274 0.019) 0.388 23.352 ( 0.252 -0.252 0.125) 0.377 24.162 ( 0.041 -0.041 -0.002) 0.058 24.170 ( 0.071 -0.071 0.360) 0.374 24.191 ( -0.107 0.107 -0.333) 0.366 25.757 ( 0.024 -0.024 0.058) 0.068 25.758 ( 0.181 -0.181 0.020) 0.257 25.769 ( -0.187 0.187 -0.046) 0.269 52.667 ( -3.076 3.076 -0.218) 4.355 52.707 ( 3.606 -3.606 -1.708) 5.378 53.148 ( -8.147 8.147 -7.391) 13.689 62.765 ( 2.704 -2.704 0.054) 3.825 62.885 ( 0.318 -0.318 5.029) 5.049 63.247 ( 0.381 -0.381 0.492) 0.729======================= Grid point 28 (21/47) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.158 ( 5.889 -5.889 0.315) 8.335 1.288 ( 10.285 -10.285 3.391) 14.935 1.955 ( 9.998 -9.998 -5.702) 15.245 2.156 ( -3.214 3.214 -1.950) 4.946 2.213 ( -3.178 3.178 -0.338) 4.507 2.638 ( 1.601 -1.601 2.432) 3.322 2.715 ( -1.702 1.702 -2.274) 3.311 2.863 ( 0.398 -0.398 0.144) 0.582 3.004 ( -7.789 7.789 2.797) 11.365 11.257 ( -0.170 0.170 -0.007) 0.240 11.263 ( 0.382 -0.382 0.166) 0.565 11.272 ( -0.089 0.089 -0.170) 0.212 23.338 ( 0.383 -0.383 -0.066) 0.546 23.344 ( 0.368 -0.368 -0.012) 0.521 23.345 ( 0.070 -0.070 0.002) 0.098 24.162 ( -0.044 0.044 0.011) 0.063 24.173 ( 0.063 -0.063 0.303) 0.316 24.189 ( -0.032 0.032 -0.293) 0.296 25.752 ( 0.250 -0.250 -0.074) 0.361 25.755 ( 0.144 -0.144 0.002) 0.204 25.776 ( -0.365 0.365 0.090) 0.524 52.565 ( 4.298 -4.298 -3.308) 6.920 52.710 ( -0.461 0.461 -0.029) 0.653 53.337 ( -10.592 10.592 -1.290) 15.035 62.732 ( -0.001 0.001 0.037) 0.037 62.949 ( -0.952 0.952 3.673) 3.912 63.240 ( 0.550 -0.550 0.220) 0.808======================= Grid point 29 (22/47) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( 7.836 -7.836 0.000) 11.082 1.040 ( 11.501 -11.501 0.000) 16.264 1.630 ( 13.522 -13.522 0.000) 19.123 2.237 ( -3.942 3.942 0.000) 5.575 2.289 ( -3.142 3.142 0.000) 4.444 2.589 ( 2.875 -2.875 0.000) 4.066 2.739 ( -1.342 1.342 0.000) 1.898 2.849 ( 0.827 -0.827 0.000) 1.170 3.223 ( -8.135 8.135 0.000) 11.505 11.256 ( 0.221 -0.221 0.000) 0.313 11.260 ( -0.080 0.080 0.000) 0.113 11.273 ( 0.028 -0.028 0.000) 0.040 23.328 ( 0.385 -0.385 0.000) 0.544 23.334 ( 0.430 -0.430 0.000) 0.608 23.340 ( 0.308 -0.308 0.000) 0.436 24.164 ( -0.121 0.121 0.000) 0.171 24.173 ( 0.024 -0.024 0.000) 0.034 24.187 ( 0.070 -0.070 0.000) 0.099 25.746 ( 0.246 -0.246 0.000) 0.348 25.750 ( 0.236 -0.236 0.000) 0.333 25.787 ( -0.453 0.453 0.000) 0.641 52.457 ( 2.703 -2.703 0.000) 3.823 52.687 ( 2.226 -2.226 0.000) 3.147 53.587 ( -10.328 10.328 0.000) 14.607 62.766 ( -2.704 2.704 0.000) 3.824 63.003 ( -1.389 1.389 0.000) 1.964 63.226 ( 0.641 -0.641 0.000) 0.906======================= Grid point 34 (23/47) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( -0.000 0.000 13.350) 13.350 1.012 ( -0.000 0.000 13.350) 13.350 1.812 ( -0.000 0.000 20.024) 20.024 2.186 ( 0.000 -0.000 -5.674) 5.674 2.241 ( 0.000 -0.000 -6.807) 6.807 2.241 ( 0.000 -0.000 -6.807) 6.807 2.812 ( -0.000 0.000 1.314) 1.314 2.812 ( -0.000 0.000 1.314) 1.314 3.378 ( 0.000 -0.000 -6.939) 6.939 11.241 ( 0.000 -0.000 -0.347) 0.347 11.241 ( 0.000 -0.000 -0.347) 0.347 11.307 ( -0.000 0.000 0.923) 0.923 23.314 ( -0.000 0.000 0.132) 0.132 23.347 ( -0.000 0.000 0.746) 0.746 23.347 ( -0.000 0.000 0.746) 0.746 24.170 ( 0.000 -0.000 -0.098) 0.098 24.170 ( 0.000 -0.000 -0.098) 0.098 24.184 ( -0.000 0.000 0.164) 0.164 25.746 ( -0.000 0.000 0.294) 0.294 25.746 ( -0.000 0.000 0.294) 0.294 25.790 ( 0.000 -0.000 -0.559) 0.559 52.358 ( 0.000 -0.000 -0.950) 0.950 52.358 ( 0.000 -0.000 -0.950) 0.950 53.554 ( 0.000 -0.000 -14.449) 14.449 62.991 ( -0.000 0.000 0.389) 0.389 63.072 ( 0.000 -0.000 -0.018) 0.018 63.239 ( -0.000 0.000 1.199) 1.199======================= Grid point 35 (24/47) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.178 ( -0.882 0.882 11.786) 11.851 1.238 ( -5.246 5.246 12.773) 14.771 2.002 ( 1.246 -1.246 11.802) 11.933 2.113 ( 0.467 -0.467 -5.082) 5.125 2.155 ( -0.052 0.052 -7.217) 7.218 2.240 ( -5.417 5.417 -3.244) 8.319 2.814 ( 1.128 -1.128 0.927) 1.845 2.831 ( -0.244 0.244 1.161) 1.212 3.250 ( 3.257 -3.257 -7.115) 8.476 11.239 ( -0.126 0.126 -0.283) 0.335 11.240 ( -0.226 0.226 -0.279) 0.424 11.314 ( 0.324 -0.324 0.742) 0.872 23.318 ( -0.215 0.215 0.112) 0.324 23.355 ( 0.035 -0.035 0.583) 0.585 23.355 ( 0.016 -0.016 0.599) 0.599 24.169 ( 0.060 -0.060 -0.077) 0.114 24.170 ( -0.016 0.016 -0.018) 0.028 24.186 ( -0.037 0.037 0.072) 0.089 25.750 ( -0.066 0.066 0.242) 0.260 25.751 ( -0.098 0.098 0.240) 0.276 25.782 ( 0.150 -0.150 -0.452) 0.499 52.380 ( -2.636 2.636 -0.765) 3.806 52.411 ( -4.969 4.969 -0.954) 7.092 53.350 ( 2.950 -2.950 -13.157) 13.803 62.974 ( 2.015 -2.015 1.588) 3.263 63.040 ( 2.544 -2.544 -0.006) 3.598 63.253 ( 0.069 -0.069 1.066) 1.071======================= Grid point 36 (25/47) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.314 ( 0.086 -0.086 8.347) 8.348 1.527 ( -4.497 4.497 13.392) 14.826 2.036 ( 0.809 -0.809 -2.775) 3.002 2.067 ( -3.163 3.163 -4.024) 6.017 2.084 ( -0.924 0.924 -5.827) 5.972 2.384 ( -4.830 4.830 3.772) 7.804 2.771 ( 3.029 -3.029 -0.132) 4.285 2.850 ( -0.341 0.341 0.772) 0.910 3.076 ( 4.443 -4.443 -5.098) 8.091 11.240 ( -0.235 0.235 -0.179) 0.377 11.245 ( -0.401 0.401 -0.162) 0.589 11.310 ( 0.615 -0.615 0.447) 0.977 23.327 ( -0.349 0.349 0.076) 0.500 23.358 ( 0.159 -0.159 0.324) 0.394 23.360 ( 0.100 -0.100 0.364) 0.390 24.166 ( 0.089 -0.089 -0.042) 0.133 24.171 ( -0.058 0.058 0.156) 0.176 24.187 ( -0.024 0.024 -0.118) 0.123 25.755 ( -0.078 0.078 0.151) 0.187 25.756 ( -0.143 0.143 0.167) 0.262 25.773 ( 0.207 -0.207 -0.291) 0.413 52.460 ( -4.425 4.425 -0.482) 6.276 52.559 ( -7.668 7.668 -0.132) 10.845 53.113 ( 4.509 -4.509 -10.724) 12.477 62.949 ( 2.005 -2.005 2.647) 3.879 62.957 ( 4.183 -4.183 0.017) 5.916 63.261 ( 0.198 -0.198 0.781) 0.830======================= Grid point 37 (26/47) =======================q-point: (-0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( 2.430 -2.430 3.383) 4.822 1.688 ( 4.744 -4.744 10.139) 12.158 2.006 ( -1.473 1.473 -1.231) 2.420 2.074 ( -2.425 2.425 -2.475) 4.230 2.112 ( -6.111 6.111 -8.600) 12.192 2.530 ( -3.755 3.755 3.083) 6.140 2.684 ( 2.822 -2.822 -0.109) 3.993 2.864 ( -0.262 0.262 0.330) 0.496 2.940 ( 3.299 -3.299 -1.713) 4.970 11.245 ( -0.286 0.286 -0.071) 0.410 11.254 ( -0.456 0.456 -0.045) 0.646 11.296 ( 0.760 -0.760 0.152) 1.086 23.336 ( -0.343 0.343 0.035) 0.487 23.355 ( 0.298 -0.298 0.093) 0.432 23.359 ( 0.219 -0.219 0.134) 0.337 24.164 ( 0.079 -0.079 -0.011) 0.112 24.176 ( -0.024 0.024 0.363) 0.365 24.185 ( -0.050 0.050 -0.344) 0.352 25.757 ( -0.032 0.032 0.058) 0.074 25.761 ( -0.108 0.108 0.146) 0.211 25.766 ( 0.140 -0.140 -0.187) 0.272 52.569 ( -4.660 4.660 -0.195) 6.593 52.752 ( -4.576 4.576 3.416) 7.318 52.905 ( 0.468 -0.468 -9.192) 9.216 62.852 ( 4.279 -4.279 0.024) 6.051 62.944 ( 0.898 -0.898 2.276) 2.606 63.261 ( 0.342 -0.342 0.408) 0.633======================= Grid point 39 (27/47) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.288 ( 4.518 -4.518 0.000) 6.390 1.557 ( 9.539 -9.539 0.000) 13.490 2.063 ( -2.887 2.887 0.000) 4.082 2.096 ( 3.392 -3.392 0.000) 4.797 2.131 ( -3.239 3.239 0.000) 4.580 2.631 ( -3.109 3.109 0.000) 4.397 2.680 ( -1.155 1.155 0.000) 1.633 2.869 ( 0.004 -0.004 0.000) 0.006 2.892 ( -1.209 1.209 0.000) 1.709 11.251 ( -0.261 0.261 0.000) 0.369 11.264 ( -0.372 0.372 0.000) 0.526 11.279 ( 0.707 -0.707 0.000) 0.999 23.343 ( -0.191 0.191 0.000) 0.270 23.347 ( 0.386 -0.386 0.000) 0.547 23.353 ( 0.325 -0.325 0.000) 0.460 24.162 ( 0.030 -0.030 0.000) 0.043 24.177 ( 0.137 -0.137 0.000) 0.193 24.184 ( -0.168 0.168 0.000) 0.238 25.757 ( 0.053 -0.053 0.000) 0.074 25.758 ( 0.260 -0.260 0.000) 0.368 25.769 ( -0.294 0.294 0.000) 0.415 52.664 ( -3.159 3.159 0.000) 4.467 52.674 ( 6.072 -6.072 0.000) 8.588 53.060 ( -11.279 11.279 0.000) 15.952 62.766 ( 2.698 -2.698 0.000) 3.816 62.953 ( -0.319 0.319 0.000) 0.450 63.254 ( 0.477 -0.477 0.000) 0.674======================= Grid point 46 (28/47) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.307 ( -0.000 0.000 10.724) 10.724 1.307 ( -0.000 0.000 10.724) 10.724 2.063 ( 0.000 -0.000 -7.459) 7.459 2.063 ( 0.000 -0.000 -7.459) 7.459 2.068 ( 0.000 -0.000 -3.758) 3.758 2.224 ( -0.000 0.000 13.800) 13.800 2.841 ( -0.000 0.000 0.930) 0.930 2.841 ( -0.000 0.000 0.930) 0.930 3.199 ( 0.000 -0.000 -7.375) 7.375 11.234 ( 0.000 -0.000 -0.217) 0.217 11.234 ( 0.000 -0.000 -0.217) 0.217 11.326 ( -0.000 0.000 0.569) 0.569 23.317 ( -0.000 0.000 0.083) 0.083 23.362 ( -0.000 0.000 0.456) 0.456 23.362 ( -0.000 0.000 0.456) 0.456 24.168 ( 0.000 -0.000 -0.061) 0.061 24.168 ( 0.000 -0.000 -0.061) 0.061 24.187 ( -0.000 0.000 0.101) 0.101 25.752 ( -0.000 0.000 0.188) 0.188 25.752 ( -0.000 0.000 0.188) 0.188 25.779 ( 0.000 -0.000 -0.353) 0.353 52.339 ( 0.000 -0.000 -0.579) 0.579 52.339 ( 0.000 -0.000 -0.579) 0.579 53.245 ( 0.000 -0.000 -10.079) 10.079 63.012 ( -0.000 0.000 1.033) 1.033 63.071 ( 0.000 -0.000 -0.010) 0.010 63.265 ( -0.000 0.000 0.875) 0.875======================= Grid point 47 (29/47) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( 0.323 -0.323 6.522) 6.538 1.505 ( -6.801 6.801 8.106) 12.579 1.973 ( 0.472 -0.472 -5.585) 5.625 1.993 ( -0.856 0.856 -4.987) 5.132 2.029 ( 0.576 -0.576 -2.162) 2.310 2.380 ( -1.743 1.743 7.119) 7.533 2.829 ( 1.707 -1.707 0.215) 2.423 2.851 ( -0.164 0.164 0.480) 0.533 3.094 ( 2.166 -2.166 -4.635) 5.556 11.234 ( -0.146 0.146 -0.110) 0.233 11.235 ( -0.253 0.253 -0.108) 0.373 11.326 ( 0.385 -0.385 0.283) 0.613 23.320 ( -0.212 0.212 0.043) 0.303 23.365 ( 0.103 -0.103 0.220) 0.263 23.366 ( 0.062 -0.062 0.226) 0.243 24.167 ( 0.050 -0.050 -0.029) 0.077 24.169 ( -0.119 0.119 -0.003) 0.168 24.187 ( 0.068 -0.068 0.024) 0.099 25.755 ( -0.048 0.048 0.095) 0.116 25.755 ( -0.082 0.082 0.096) 0.150 25.774 ( 0.114 -0.114 -0.178) 0.240 52.367 ( -2.685 2.685 -0.291) 3.808 52.395 ( -4.942 4.942 -0.324) 6.997 53.113 ( 3.101 -3.101 -5.526) 7.054 63.008 ( 1.143 -1.143 0.904) 1.852 63.040 ( 2.530 -2.530 -0.001) 3.578 63.272 ( 0.117 -0.117 0.482) 0.509======================= Grid point 48 (30/47) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 171Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.430 ( 1.552 -1.552 0.000) 2.194 1.794 ( -11.038 11.038 0.000) 15.610 1.888 ( 3.375 -3.375 0.000) 4.774 1.997 ( 0.489 -0.489 0.000) 0.692 1.999 ( -2.064 2.064 0.000) 2.918 2.474 ( -2.763 2.763 0.000) 3.908 2.764 ( 3.472 -3.472 0.000) 4.910 2.860 ( -0.264 0.264 0.000) 0.373 3.004 ( 2.997 -2.997 0.000) 4.239 11.238 ( -0.254 0.254 0.000) 0.360 11.243 ( -0.430 0.430 0.000) 0.608 11.315 ( 0.678 -0.678 0.000) 0.959 23.328 ( -0.345 0.345 0.000) 0.488 23.362 ( 0.222 -0.222 0.000) 0.314 23.364 ( 0.146 -0.146 0.000) 0.207 24.165 ( 0.080 -0.080 0.000) 0.113 24.174 ( -0.223 0.223 0.000) 0.315 24.185 ( 0.142 -0.142 0.000) 0.201 25.757 ( -0.059 0.059 0.000) 0.084 25.758 ( -0.149 0.149 0.000) 0.211 25.769 ( 0.193 -0.193 0.000) 0.273 52.454 ( -4.472 4.472 0.000) 6.325 52.560 ( -8.670 8.670 0.000) 12.261 52.973 ( 5.481 -5.481 0.000) 7.752 62.957 ( 4.171 -4.171 0.000) 5.899 62.984 ( 1.310 -1.310 0.000) 1.852 63.271 ( 0.238 -0.238 0.000) 0.336======================= Grid point 60 (31/47) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.462 ( -0.000 0.000 0.000) 0.000 1.462 ( -0.000 0.000 0.000) 0.000 1.948 ( -0.000 0.000 0.000) 0.000 1.948 ( -0.000 0.000 0.000) 0.000 2.020 ( -0.000 0.000 0.000) 0.000 2.412 ( -0.000 0.000 0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 3.088 ( -0.000 0.000 0.000) 0.000 11.231 ( -0.000 0.000 0.000) 0.000 11.231 ( -0.000 0.000 0.000) 0.000 11.333 ( -0.000 0.000 0.000) 0.000 23.318 ( -0.000 0.000 0.000) 0.000 23.368 ( -0.000 0.000 0.000) 0.000 23.368 ( -0.000 0.000 0.000) 0.000 24.168 ( -0.000 0.000 0.000) 0.000 24.168 ( -0.000 0.000 0.000) 0.000 24.189 ( -0.000 0.000 0.000) 0.000 25.755 ( -0.000 0.000 0.000) 0.000 25.755 ( -0.000 0.000 0.000) 0.000 25.774 ( -0.000 0.000 0.000) 0.000 52.332 ( -0.000 0.000 0.000) 0.000 52.332 ( -0.000 0.000 0.000) 0.000 53.118 ( -0.000 0.000 0.000) 0.000 63.027 ( -0.000 0.000 0.000) 0.000 63.071 ( -0.000 0.000 0.000) 0.000 63.277 ( -0.000 0.000 0.000) 0.000======================= Grid point 132 (32/47) =======================q-point: ( 0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( -0.000 8.425 13.026) 15.513 0.804 ( -0.000 7.920 11.440) 13.914 1.362 ( -0.000 7.506 20.774) 22.088 2.303 ( 0.000 -1.608 -5.215) 5.457 2.352 ( 0.000 -1.916 -3.670) 4.140 2.470 ( -0.000 6.073 -2.868) 6.716 2.770 ( 0.000 -1.123 0.254) 1.151 2.811 ( -0.000 1.876 0.338) 1.907 3.421 ( 0.000 -7.265 -4.797) 8.706 11.251 ( 0.000 0.142 -0.185) 0.233 11.254 ( 0.000 0.315 -0.410) 0.517 11.280 ( -0.000 -0.343 0.818) 0.887 23.316 ( -0.000 0.422 0.132) 0.442 23.330 ( -0.000 0.089 0.736) 0.741 23.333 ( -0.000 0.280 0.621) 0.681 24.169 ( 0.000 -0.226 -0.086) 0.241 24.173 ( 0.000 0.015 -0.064) 0.065 24.184 ( -0.000 0.187 0.119) 0.222 25.741 ( -0.000 0.142 0.271) 0.306 25.743 ( -0.000 0.297 0.243) 0.384 25.798 ( 0.000 -0.419 -0.491) 0.645 52.403 ( -0.000 1.651 0.045) 1.652 52.536 ( -0.000 9.397 -1.229) 9.477 53.794 ( 0.000 -6.768 -11.381) 13.241 62.900 ( 0.000 -7.246 -0.787) 7.289 63.040 ( 0.000 -1.607 -0.584) 1.710 63.215 ( -0.000 0.300 0.929) 0.977======================= Grid point 133 (33/47) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 0.681 7.114 10.076) 12.353 1.070 ( -1.856 7.074 12.538) 14.515 1.711 ( -4.974 8.724 15.913) 18.817 2.220 ( -0.856 -1.977 -5.572) 5.974 2.278 ( 0.133 -2.100 -4.168) 4.669 2.520 ( -0.542 6.979 -2.658) 7.488 2.758 ( -0.997 -1.979 -0.684) 2.319 2.836 ( 0.343 1.720 0.382) 1.795 3.234 ( 3.485 -9.490 -5.471) 11.495 11.252 ( 0.015 0.313 -0.358) 0.476 11.254 ( -0.155 0.361 -0.143) 0.419 11.283 ( 0.105 -0.557 0.696) 0.897 23.325 ( -0.170 0.548 0.132) 0.589 23.340 ( -0.062 0.091 0.706) 0.714 23.342 ( -0.006 0.140 0.471) 0.492 24.165 ( 0.010 -0.199 -0.035) 0.202 24.171 ( 0.234 0.045 -0.022) 0.239 24.188 ( -0.225 0.128 0.033) 0.261 25.747 ( -0.116 0.180 0.268) 0.342 25.750 ( -0.042 0.260 0.212) 0.338 25.786 ( 0.164 -0.417 -0.448) 0.633 52.468 ( -4.177 3.514 0.928) 5.537 52.630 ( -1.074 7.305 -1.313) 7.499 53.551 ( 1.180 -7.418 -12.714) 14.767 62.813 ( 0.371 -6.242 0.812) 6.306 62.984 ( 4.167 -1.895 -0.513) 4.607 63.229 ( 0.079 0.295 0.884) 0.935======================= Grid point 134 (34/47) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( 1.529 4.143 7.635) 8.820 1.281 ( 2.490 4.051 11.352) 12.308 2.047 ( -7.234 6.547 7.034) 12.028 2.166 ( -3.726 1.134 -1.940) 4.351 2.208 ( -0.473 -1.471 -3.744) 4.051 2.576 ( -0.536 5.316 -1.951) 5.688 2.709 ( 0.657 -3.175 -4.306) 5.390 2.854 ( 0.396 1.279 0.641) 1.484 3.008 ( 4.541 -9.098 -3.198) 10.660 11.251 ( -0.156 0.198 -0.415) 0.486 11.261 ( 0.022 0.499 0.147) 0.521 11.281 ( 0.114 -0.622 0.394) 0.746 23.335 ( -0.178 0.530 0.107) 0.570 23.346 ( 0.016 -0.109 0.220) 0.246 23.349 ( 0.044 0.056 0.528) 0.532 24.163 ( 0.017 -0.127 0.037) 0.134 24.169 ( 0.303 0.044 0.060) 0.312 24.192 ( -0.290 0.066 -0.101) 0.314 25.753 ( -0.079 0.182 0.200) 0.282 25.755 ( -0.048 0.131 0.174) 0.223 25.775 ( 0.146 -0.298 -0.339) 0.475 52.588 ( -4.084 5.126 0.966) 6.624 52.697 ( -1.943 2.161 -0.317) 2.923 53.313 ( -1.526 -5.473 -12.968) 14.158 62.770 ( 0.208 -3.517 2.546) 4.347 62.899 ( 5.946 -1.273 0.345) 6.090 63.240 ( 0.268 0.173 0.710) 0.779======================= Grid point 135 (35/47) =======================q-point: (-0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.241 ( 4.402 0.000 4.402) 6.225 1.362 ( 7.670 -0.000 7.670) 10.847 2.091 ( -3.613 0.000 -3.613) 5.110 2.175 ( -2.185 0.000 -2.185) 3.090 2.338 ( -3.437 -0.000 -3.437) 4.860 2.586 ( -0.701 -0.000 -0.701) 0.992 2.602 ( -0.325 0.000 -0.325) 0.459 2.880 ( 1.365 0.000 1.365) 1.930 2.889 ( 0.417 -0.000 0.417) 0.589 11.250 ( -0.316 -0.000 -0.316) 0.447 11.266 ( 0.315 0.000 0.315) 0.445 11.278 ( 0.044 0.000 0.044) 0.062 23.342 ( 0.038 0.000 0.038) 0.053 23.345 ( -0.010 -0.000 -0.010) 0.015 23.352 ( 0.277 0.000 0.277) 0.392 24.163 ( 0.044 0.000 0.044) 0.063 24.167 ( 0.205 -0.000 0.205) 0.290 24.194 ( -0.229 0.000 -0.229) 0.323 25.756 ( 0.049 0.000 0.049) 0.069 25.758 ( 0.107 0.000 0.107) 0.152 25.769 ( -0.125 0.000 -0.125) 0.177 52.664 ( -1.572 0.000 -1.572) 2.223 52.719 ( 0.201 -0.000 0.201) 0.285 53.196 ( -9.023 0.000 -9.023) 12.761 62.771 ( 1.487 0.000 1.487) 2.103 62.848 ( 3.797 0.000 3.797) 5.370 63.244 ( 0.489 0.000 0.489) 0.692======================= Grid point 144 (36/47) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( -0.000 5.395 12.542) 13.653 1.102 ( -0.000 7.074 12.642) 14.486 1.821 ( -0.000 1.987 16.611) 16.730 2.166 ( 0.000 -1.462 -5.848) 6.028 2.236 ( 0.000 -0.657 -5.886) 5.922 2.359 ( -0.000 8.320 -5.714) 10.093 2.784 ( 0.000 -2.285 0.773) 2.412 2.829 ( -0.000 1.266 1.053) 1.646 3.289 ( 0.000 -7.065 -6.218) 9.412 11.243 ( 0.000 0.175 -0.425) 0.460 11.247 ( -0.000 0.452 -0.192) 0.492 11.301 ( -0.000 -0.555 0.825) 0.994 23.320 ( -0.000 0.424 0.130) 0.443 23.348 ( -0.000 0.003 0.592) 0.592 23.348 ( -0.000 0.045 0.727) 0.729 24.168 ( 0.000 -0.189 -0.019) 0.190 24.171 ( -0.000 0.082 -0.064) 0.104 24.186 ( -0.000 0.090 0.057) 0.107 25.748 ( -0.000 0.123 0.286) 0.311 25.749 ( -0.000 0.224 0.239) 0.327 25.786 ( 0.000 -0.323 -0.492) 0.589 52.404 ( -0.000 3.684 0.069) 3.684 52.491 ( -0.000 9.090 -2.075) 9.323 53.479 ( 0.000 -5.896 -14.126) 15.307 62.913 ( 0.000 -6.207 1.679) 6.431 63.031 ( 0.000 -2.269 -0.208) 2.278 63.240 ( -0.000 0.074 1.090) 1.093======================= Grid point 145 (37/47) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( 3.593 4.927 10.453) 12.102 1.374 ( -3.241 5.343 12.704) 14.158 2.013 ( -2.547 2.553 6.520) 7.451 2.090 ( -1.809 -0.606 -4.400) 4.796 2.159 ( -0.032 -0.282 -5.554) 5.562 2.422 ( -2.033 8.561 -3.249) 9.379 2.749 ( 0.809 -3.980 -0.064) 4.062 2.853 ( 0.416 1.258 0.783) 1.539 3.108 ( 2.557 -7.984 -5.082) 9.804 11.241 ( -0.207 0.128 -0.402) 0.470 11.253 ( -0.026 0.781 -0.035) 0.782 11.299 ( 0.220 -0.850 0.580) 1.052 23.328 ( -0.148 0.546 0.104) 0.575 23.352 ( 0.008 -0.222 0.343) 0.409 23.356 ( 0.073 0.033 0.561) 0.567 24.166 ( 0.024 -0.138 0.046) 0.147 24.171 ( 0.143 0.111 0.037) 0.185 24.187 ( -0.155 0.014 -0.091) 0.180 25.753 ( -0.053 0.160 0.225) 0.281 25.755 ( -0.060 0.179 0.177) 0.259 25.776 ( 0.115 -0.316 -0.369) 0.499 52.487 ( -2.511 6.093 0.531) 6.611 52.589 ( -3.470 7.379 -1.492) 8.289 53.225 ( 1.235 -6.821 -13.332) 15.026 62.865 ( 0.305 -5.649 2.767) 6.297 62.982 ( 3.512 -1.884 0.389) 4.004 63.252 ( 0.189 0.026 0.911) 0.931======================= Grid point 146 (38/47) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( 6.012 2.474 6.655) 9.303 1.558 ( 3.101 -1.025 11.436) 11.893 2.015 ( -2.005 -0.497 -3.364) 3.948 2.112 ( -1.585 0.788 -3.754) 4.151 2.178 ( -8.152 4.249 -5.124) 10.525 2.521 ( -1.744 6.033 1.302) 6.414 2.663 ( 2.282 -5.450 -0.437) 5.924 2.870 ( 0.021 1.341 0.167) 1.352 2.953 ( 2.671 -4.675 -1.539) 5.600 11.242 ( -0.433 0.008 -0.290) 0.521 11.264 ( 0.107 0.987 0.090) 0.996 11.290 ( 0.345 -0.981 0.267) 1.074 23.338 ( -0.155 0.524 0.066) 0.551 23.350 ( 0.046 -0.467 0.100) 0.479 23.359 ( 0.270 -0.003 0.317) 0.416 24.164 ( 0.107 -0.040 0.035) 0.119 24.172 ( 0.121 0.022 0.248) 0.277 24.187 ( -0.213 0.014 -0.273) 0.346 25.757 ( 0.011 0.084 0.097) 0.129 25.760 ( -0.082 0.123 0.177) 0.231 25.768 ( 0.085 -0.199 -0.246) 0.328 52.592 ( -2.233 5.320 -0.380) 5.783 52.711 ( -4.218 2.764 1.728) 5.331 53.000 ( -2.303 -3.361 -11.824) 12.506 62.830 ( 1.397 -3.480 1.430) 4.013 62.936 ( 3.688 -0.432 2.559) 4.509 63.257 ( 0.429 -0.086 0.644) 0.779======================= Grid point 147 (39/47) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( 8.822 -0.670 2.378) 9.161 1.526 ( 9.142 -7.518 4.921) 12.819 2.034 ( -3.521 0.922 -0.223) 3.647 2.130 ( -3.045 1.403 -1.758) 3.786 2.147 ( 0.013 -2.744 -7.339) 7.835 2.603 ( -3.442 -5.515 0.083) 6.502 2.638 ( -1.914 4.954 1.857) 5.626 2.883 ( 0.452 -1.248 -0.090) 1.331 2.920 ( -0.048 5.753 1.000) 5.839 11.245 ( -0.583 -0.138 -0.134) 0.614 11.273 ( 0.387 -0.122 0.243) 0.473 11.277 ( 0.277 0.212 -0.098) 0.363 23.343 ( 0.096 -0.579 -0.008) 0.587 23.345 ( -0.012 0.308 0.003) 0.308 23.357 ( 0.498 -0.050 0.099) 0.511 24.163 ( 0.113 0.050 0.012) 0.124 24.174 ( 0.074 -0.113 0.314) 0.342 24.186 ( -0.182 0.068 -0.311) 0.367 25.757 ( 0.087 -0.090 0.035) 0.130 25.758 ( 0.216 -0.193 -0.054) 0.295 25.769 ( -0.278 0.268 0.035) 0.388 52.641 ( -0.471 -3.471 0.073) 3.503 52.680 ( 1.405 -2.360 -2.746) 3.884 53.049 ( -12.586 7.697 -2.672) 14.993 62.786 ( 3.221 0.064 0.174) 3.226 62.947 ( 1.046 0.908 2.862) 3.180 63.254 ( 0.647 -0.214 0.321) 0.753======================= Grid point 148 (40/47) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.204 ( 10.182 -3.429 0.000) 10.744 1.317 ( 11.226 -10.079 0.000) 15.086 1.939 ( 10.777 -7.314 0.000) 13.024 2.122 ( -5.248 2.119 -0.000) 5.659 2.201 ( -4.243 2.280 -0.000) 4.816 2.570 ( -4.313 -8.176 -0.000) 9.244 2.712 ( -0.850 3.451 0.000) 3.554 2.862 ( 0.735 -1.145 -0.000) 1.361 3.068 ( -4.709 10.436 0.000) 11.449 11.249 ( -0.600 -0.255 -0.000) 0.652 11.261 ( 0.211 -0.720 -0.000) 0.750 11.283 ( 0.539 0.876 0.000) 1.029 23.333 ( 0.132 -0.653 -0.000) 0.666 23.346 ( 0.227 0.103 0.000) 0.249 23.349 ( 0.664 -0.087 0.000) 0.670 24.163 ( 0.040 0.127 0.000) 0.133 24.174 ( 0.026 -0.134 -0.000) 0.137 24.187 ( -0.076 0.023 -0.000) 0.080 25.752 ( 0.269 -0.224 0.000) 0.350 25.755 ( 0.147 -0.181 -0.000) 0.233 25.777 ( -0.383 0.378 -0.000) 0.539 52.524 ( 2.744 -6.007 -0.000) 6.604 52.670 ( -2.476 -3.874 -0.000) 4.598 53.299 ( -13.401 8.700 -0.000) 15.977 62.773 ( 2.610 3.758 0.000) 4.575 62.981 ( -0.321 1.786 0.000) 1.815 63.244 ( 0.818 -0.305 0.000) 0.873======================= Grid point 155 (41/47) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.382 ( -0.000 5.886 10.149) 11.732 1.389 ( -0.000 5.436 11.503) 12.723 2.035 ( 0.000 -1.158 -2.422) 2.685 2.035 ( 0.000 -1.293 -5.069) 5.231 2.088 ( 0.000 0.605 -5.533) 5.566 2.319 ( -0.000 6.649 6.028) 8.975 2.802 ( 0.000 -3.160 0.630) 3.222 2.851 ( -0.000 0.779 0.557) 0.958 3.133 ( 0.000 -5.130 -6.199) 8.047 11.235 ( 0.000 0.049 -0.267) 0.271 11.243 ( -0.000 0.701 -0.123) 0.712 11.317 ( 0.000 -0.713 0.510) 0.877 23.322 ( -0.000 0.419 0.081) 0.427 23.359 ( -0.000 -0.246 0.355) 0.431 23.362 ( -0.000 0.013 0.443) 0.443 24.168 ( 0.000 -0.065 0.015) 0.067 24.170 ( -0.000 0.138 -0.039) 0.144 24.186 ( 0.000 -0.075 0.012) 0.076 25.754 ( -0.000 0.112 0.184) 0.216 25.754 ( -0.000 0.146 0.156) 0.214 25.776 ( 0.000 -0.232 -0.317) 0.392 52.406 ( -0.000 5.339 0.055) 5.339 52.450 ( -0.000 7.839 -1.235) 7.935 53.172 ( 0.000 -5.868 -10.190) 11.759 62.960 ( 0.000 -4.739 1.731) 5.045 63.030 ( 0.000 -2.038 0.180) 2.046 63.264 ( -0.000 -0.080 0.829) 0.833======================= Grid point 156 (42/47) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.475 ( 7.410 4.590 5.812) 10.476 1.674 ( -6.679 5.035 11.839) 14.495 1.967 ( -0.949 -0.840 -7.094) 7.206 1.984 ( -2.287 0.348 -4.539) 5.095 2.042 ( -0.404 1.040 -3.187) 3.377 2.465 ( -1.494 5.194 4.012) 6.731 2.748 ( 1.737 -4.861 -0.131) 5.164 2.858 ( -0.222 0.176 -0.390) 0.482 3.009 ( 1.722 -4.107 -2.454) 5.085 11.234 ( -0.313 0.000 -0.157) 0.350 11.252 ( 0.026 1.033 -0.014) 1.034 11.309 ( 0.289 -1.012 0.223) 1.076 23.330 ( -0.141 0.538 0.040) 0.558 23.358 ( 0.023 -0.461 0.124) 0.478 23.365 ( 0.166 -0.001 0.211) 0.268 24.167 ( 0.137 -0.015 0.018) 0.139 24.173 ( -0.144 0.183 0.078) 0.245 24.184 ( 0.010 -0.166 -0.096) 0.192 25.757 ( 0.004 0.122 0.079) 0.145 25.758 ( -0.107 0.159 0.089) 0.211 25.769 ( 0.101 -0.257 -0.154) 0.316 52.492 ( -1.039 7.044 -0.025) 7.120 52.573 ( -6.055 8.187 -0.041) 10.183 52.976 ( 2.204 -7.813 -6.084) 10.145 62.911 ( 0.681 -5.271 0.839) 5.380 63.001 ( 2.473 -0.862 0.837) 2.749 63.269 ( 0.239 -0.109 0.448) 0.519======================= Grid point 157 (43/47) =======================q-point: (-0.30 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( 9.034 2.210 0.000) 9.301 1.756 ( 6.692 -7.291 -0.000) 9.897 1.988 ( -2.931 0.338 -0.000) 2.951 2.010 ( -9.983 5.408 -0.000) 11.353 2.060 ( -2.578 2.043 -0.000) 3.289 2.570 ( -1.849 5.032 0.000) 5.361 2.657 ( 1.598 -5.393 -0.000) 5.624 2.863 ( -1.138 0.326 -0.000) 1.184 2.938 ( 2.777 -1.397 0.000) 3.109 11.238 ( -0.537 -0.072 -0.000) 0.541 11.265 ( 0.140 1.168 0.000) 1.176 11.293 ( 0.431 -1.107 -0.000) 1.188 23.338 ( -0.150 0.520 0.000) 0.541 23.351 ( 0.063 -0.609 -0.000) 0.612 23.363 ( 0.360 -0.025 0.000) 0.360 24.165 ( 0.166 0.012 0.000) 0.167 24.179 ( -0.247 0.216 -0.000) 0.328 24.180 ( 0.086 -0.227 -0.000) 0.243 25.758 ( 0.026 0.048 0.000) 0.054 25.763 ( -0.198 0.222 0.000) 0.297 25.764 ( 0.181 -0.265 -0.000) 0.321 52.587 ( -2.166 5.174 0.000) 5.609 52.784 ( -10.640 8.980 -0.000) 13.923 52.796 ( 3.790 -8.786 -0.000) 9.568 62.843 ( 2.396 -3.352 -0.000) 4.121 62.975 ( 2.126 0.158 0.000) 2.132 63.266 ( 0.475 -0.171 0.000) 0.505======================= Grid point 166 (44/47) =======================q-point: (-0.40 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( -0.000 5.273 0.000) 5.273 1.568 ( -0.000 7.709 0.000) 7.709 1.935 ( 0.000 -1.607 0.000) 1.607 1.948 ( -0.000 0.019 0.000) 0.019 2.020 ( 0.000 -0.012 0.000) 0.012 2.441 ( -0.000 2.693 0.000) 2.693 2.810 ( 0.000 -3.472 0.000) 3.472 2.854 ( 0.000 -0.045 0.000) 0.045 3.044 ( 0.000 -3.217 0.000) 3.217 11.231 ( 0.000 -0.001 0.000) 0.001 11.241 ( -0.000 0.795 0.000) 0.795 11.323 ( 0.000 -0.773 0.000) 0.773 23.323 ( -0.000 0.416 0.000) 0.416 23.364 ( 0.000 -0.345 0.000) 0.345 23.368 ( 0.000 -0.000 0.000) 0.000 24.168 ( -0.000 0.010 0.000) 0.010 24.170 ( -0.000 0.160 0.000) 0.160 24.187 ( 0.000 -0.164 0.000) 0.164 25.756 ( -0.000 0.109 0.000) 0.109 25.756 ( -0.000 0.119 0.000) 0.119 25.772 ( 0.000 -0.201 0.000) 0.201 52.406 ( -0.000 5.973 0.000) 5.973 52.435 ( -0.000 7.413 0.000) 7.413 53.042 ( 0.000 -6.132 0.000) 6.132 62.981 ( 0.000 -4.549 0.000) 4.549 63.035 ( 0.000 -1.414 0.000) 1.414 63.275 ( 0.000 -0.118 0.000) 0.118======================= Grid point 262 (45/47) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( 0.000 0.890 12.541) 12.572 1.561 ( 0.000 8.413 8.743) 12.134 2.006 ( 0.000 -1.056 -4.034) 4.170 2.040 ( 0.000 1.207 -4.359) 4.523 2.090 ( 0.000 -0.481 -4.659) 4.684 2.499 ( 0.000 7.631 1.084) 7.708 2.698 ( -0.000 -5.219 -0.337) 5.230 2.870 ( 0.000 0.466 -0.798) 0.924 2.988 ( 0.000 -5.630 -1.806) 5.913 11.236 ( -0.000 0.079 -0.394) 0.402 11.265 ( 0.000 1.121 0.125) 1.128 11.294 ( -0.000 -1.162 0.351) 1.214 23.336 ( 0.000 0.651 0.073) 0.655 23.351 ( -0.000 -0.460 0.114) 0.474 23.363 ( 0.000 0.021 0.408) 0.409 24.166 ( -0.000 -0.071 0.137) 0.154 24.175 ( 0.000 0.224 0.017) 0.225 24.184 ( -0.000 -0.156 -0.152) 0.218 25.758 ( -0.014 0.099 0.096) 0.139 25.758 ( 0.014 0.214 0.177) 0.278 25.769 ( -0.000 -0.293 -0.251) 0.386 52.580 ( 0.000 8.698 1.719) 8.866 52.615 ( 0.000 3.803 -1.508) 4.091 52.990 ( -0.000 -8.526 -10.942) 13.871 62.843 ( -0.000 -3.359 2.259) 4.048 62.992 ( 0.000 -1.205 1.159) 1.671 63.263 ( 0.000 0.041 0.693) 0.694======================= Grid point 263 (46/47) =======================q-point: (-0.30 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.559 ( 8.508 0.000 8.508) 12.032 1.705 ( 5.168 -0.000 5.168) 7.308 1.954 ( -2.649 0.000 -2.649) 3.746 2.011 ( -7.955 -0.000 -7.955) 11.250 2.055 ( -2.377 0.000 -2.377) 3.362 2.603 ( 1.104 -0.000 1.104) 1.561 2.616 ( 0.369 0.000 0.369) 0.522 2.856 ( -1.335 0.000 -1.335) 1.888 2.950 ( 1.015 -0.000 1.015) 1.435 11.234 ( -0.237 0.000 -0.237) 0.335 11.280 ( 0.195 -0.000 0.195) 0.276 11.282 ( 0.069 0.000 0.069) 0.098 23.344 ( 0.024 0.000 0.024) 0.035 23.344 ( -0.008 -0.000 -0.008) 0.012 23.365 ( 0.189 0.000 0.189) 0.267 24.166 ( 0.105 0.000 0.105) 0.149 24.176 ( 0.126 -0.000 0.126) 0.179 24.181 ( -0.226 0.000 -0.226) 0.319 25.759 ( 0.046 0.000 0.046) 0.065 25.762 ( 0.043 0.000 0.043) 0.061 25.764 ( -0.079 -0.000 -0.079) 0.112 52.619 ( 0.235 0.000 0.235) 0.332 52.722 ( -0.034 0.000 -0.034) 0.049 52.803 ( -5.823 -0.000 -5.823) 8.235 62.837 ( 0.876 0.000 0.876) 1.239 62.990 ( 1.611 0.000 1.611) 2.278 63.268 ( 0.367 0.000 0.367) 0.519======================= Grid point 274 (47/47) =======================q-point: (-0.30 -0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.39e-05 Number of triplets: 155Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.688 ( -0.000 7.327 0.000) 7.327 1.745 ( -0.000 5.051 -0.000) 5.051 1.849 ( 0.000 -5.538 0.000) 5.538 1.948 ( -0.000 0.012 0.000) 0.012 2.020 ( 0.000 -0.007 0.000) 0.007 2.547 ( -0.000 5.837 0.000) 5.837 2.694 ( 0.000 -5.903 0.000) 5.903 2.842 ( 0.000 -0.789 0.000) 0.789 2.973 ( 0.000 -1.765 0.000) 1.765 11.231 ( 0.000 -0.000 0.000) 0.000 11.267 ( -0.000 1.274 0.000) 1.274 11.298 ( 0.000 -1.260 0.000) 1.260 23.336 ( -0.000 0.645 0.000) 0.645 23.352 ( 0.000 -0.601 0.000) 0.601 23.368 ( 0.000 -0.000 0.000) 0.000 24.168 ( -0.000 0.006 0.000) 0.006 24.175 ( -0.000 0.259 0.000) 0.259 24.181 ( 0.000 -0.261 0.000) 0.261 25.759 ( -0.000 0.073 0.000) 0.073 25.760 ( -0.000 0.215 0.000) 0.215 25.766 ( 0.000 -0.271 0.000) 0.271 52.601 ( -0.000 9.731 0.000) 9.731 52.602 ( -0.000 4.650 0.000) 4.650 52.843 ( 0.000 -9.828 0.000) 9.828 62.868 ( 0.000 -3.276 0.000) 3.276 63.012 ( 0.000 -0.515 0.000) 0.515 63.273 ( 0.000 -0.044 0.000) 0.044=================== 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 3/27000 10.0 1159.321 1159.321 1159.321 -0.000 0.000 -0.000 3/27000 20.0 182.203 182.203 182.203 -0.000 0.000 -0.000 3/27000 30.0 80.384 80.384 80.384 -0.000 0.000 -0.000 3/27000 40.0 52.119 52.119 52.119 -0.000 0.000 -0.000 3/27000 50.0 39.209 39.209 39.209 -0.000 0.000 -0.000 3/27000 60.0 31.732 31.732 31.732 -0.000 0.000 -0.000 3/27000 70.0 26.792 26.792 26.792 -0.000 0.000 -0.000 3/27000 80.0 23.253 23.253 23.253 -0.000 0.000 -0.000 3/27000 90.0 20.577 20.577 20.577 -0.000 0.000 -0.000 3/27000 100.0 18.473 18.473 18.473 -0.000 0.000 -0.000 3/27000 110.0 16.770 16.770 16.770 -0.000 0.000 -0.000 3/27000 120.0 15.362 15.362 15.362 -0.000 0.000 -0.000 3/27000 130.0 14.175 14.175 14.175 -0.000 0.000 -0.000 3/27000 140.0 13.159 13.159 13.159 -0.000 0.000 -0.000 3/27000 150.0 12.280 12.280 12.280 -0.000 0.000 -0.000 3/27000 160.0 11.510 11.510 11.510 -0.000 0.000 -0.000 3/27000 170.0 10.831 10.831 10.831 -0.000 0.000 -0.000 3/27000 180.0 10.226 10.226 10.226 -0.000 0.000 -0.000 3/27000 190.0 9.685 9.685 9.685 -0.000 0.000 -0.000 3/27000 200.0 9.197 9.197 9.197 -0.000 0.000 -0.000 3/27000 210.0 8.756 8.756 8.756 -0.000 0.000 -0.000 3/27000 220.0 8.355 8.355 8.355 -0.000 0.000 -0.000 3/27000 230.0 7.988 7.988 7.988 -0.000 0.000 -0.000 3/27000 240.0 7.653 7.653 7.653 -0.000 0.000 -0.000 3/27000 250.0 7.344 7.344 7.344 -0.000 0.000 -0.000 3/27000 260.0 7.059 7.059 7.059 -0.000 0.000 -0.000 3/27000 270.0 6.796 6.796 6.796 -0.000 0.000 -0.000 3/27000 280.0 6.552 6.552 6.552 -0.000 0.000 -0.000 3/27000 290.0 6.325 6.325 6.325 -0.000 0.000 -0.000 3/27000 300.0 6.114 6.114 6.114 -0.000 0.000 -0.000 3/27000 310.0 5.916 5.916 5.916 -0.000 0.000 -0.000 3/27000 320.0 5.732 5.732 5.732 -0.000 0.000 -0.000 3/27000 330.0 5.559 5.559 5.559 -0.000 0.000 -0.000 3/27000 340.0 5.396 5.396 5.396 -0.000 0.000 -0.000 3/27000 350.0 5.243 5.243 5.243 -0.000 0.000 -0.000 3/27000 360.0 5.099 5.099 5.099 -0.000 0.000 -0.000 3/27000 370.0 4.963 4.963 4.963 -0.000 0.000 -0.000 3/27000 380.0 4.834 4.834 4.834 -0.000 0.000 -0.000 3/27000 390.0 4.713 4.713 4.713 -0.000 0.000 -0.000 3/27000 400.0 4.597 4.597 4.597 -0.000 0.000 -0.000 3/27000 410.0 4.488 4.488 4.488 -0.000 0.000 -0.000 3/27000 420.0 4.384 4.384 4.384 -0.000 0.000 -0.000 3/27000 430.0 4.285 4.285 4.285 -0.000 0.000 -0.000 3/27000 440.0 4.191 4.191 4.191 -0.000 0.000 -0.000 3/27000 450.0 4.101 4.101 4.101 -0.000 0.000 -0.000 3/27000 460.0 4.015 4.015 4.015 -0.000 0.000 -0.000 3/27000 470.0 3.933 3.933 3.933 -0.000 0.000 -0.000 3/27000 480.0 3.854 3.854 3.854 -0.000 0.000 -0.000 3/27000 490.0 3.779 3.779 3.779 -0.000 0.000 -0.000 3/27000 500.0 3.707 3.707 3.707 -0.000 0.000 -0.000 3/27000 510.0 3.638 3.638 3.638 -0.000 0.000 -0.000 3/27000 520.0 3.572 3.572 3.572 -0.000 0.000 -0.000 3/27000 530.0 3.508 3.508 3.508 -0.000 0.000 -0.000 3/27000 540.0 3.446 3.446 3.446 -0.000 0.000 -0.000 3/27000 550.0 3.387 3.387 3.387 -0.000 0.000 -0.000 3/27000 560.0 3.331 3.331 3.331 -0.000 0.000 -0.000 3/27000 570.0 3.276 3.276 3.276 -0.000 0.000 -0.000 3/27000 580.0 3.223 3.223 3.223 -0.000 0.000 -0.000 3/27000 590.0 3.172 3.172 3.172 -0.000 0.000 -0.000 3/27000 600.0 3.122 3.122 3.122 -0.000 0.000 -0.000 3/27000 610.0 3.075 3.075 3.075 -0.000 0.000 -0.000 3/27000 620.0 3.029 3.029 3.029 -0.000 0.000 -0.000 3/27000 630.0 2.984 2.984 2.984 -0.000 0.000 -0.000 3/27000 640.0 2.941 2.941 2.941 -0.000 0.000 -0.000 3/27000 650.0 2.899 2.899 2.899 -0.000 0.000 -0.000 3/27000 660.0 2.858 2.858 2.858 -0.000 0.000 -0.000 3/27000 670.0 2.819 2.819 2.819 -0.000 0.000 -0.000 3/27000 680.0 2.780 2.780 2.780 -0.000 0.000 -0.000 3/27000 690.0 2.743 2.743 2.743 -0.000 0.000 -0.000 3/27000 700.0 2.707 2.707 2.707 -0.000 0.000 -0.000 3/27000 710.0 2.672 2.672 2.672 -0.000 0.000 -0.000 3/27000 720.0 2.638 2.638 2.638 -0.000 0.000 -0.000 3/27000 730.0 2.605 2.605 2.605 -0.000 0.000 -0.000 3/27000 740.0 2.572 2.572 2.572 -0.000 0.000 -0.000 3/27000 750.0 2.541 2.541 2.541 -0.000 0.000 -0.000 3/27000 760.0 2.510 2.510 2.510 -0.000 0.000 -0.000 3/27000 770.0 2.480 2.480 2.480 -0.000 0.000 -0.000 3/27000 780.0 2.451 2.451 2.451 -0.000 0.000 -0.000 3/27000 790.0 2.423 2.423 2.423 -0.000 0.000 -0.000 3/27000 800.0 2.395 2.395 2.395 -0.000 0.000 -0.000 3/27000 810.0 2.368 2.368 2.368 -0.000 0.000 -0.000 3/27000 820.0 2.342 2.342 2.342 -0.000 0.000 -0.000 3/27000 830.0 2.316 2.316 2.316 -0.000 0.000 -0.000 3/27000 840.0 2.291 2.291 2.291 -0.000 0.000 -0.000 3/27000 850.0 2.266 2.266 2.266 -0.000 0.000 -0.000 3/27000 860.0 2.242 2.242 2.242 -0.000 0.000 -0.000 3/27000 870.0 2.219 2.219 2.219 -0.000 0.000 -0.000 3/27000 880.0 2.196 2.196 2.196 -0.000 0.000 -0.000 3/27000 890.0 2.173 2.173 2.173 -0.000 0.000 -0.000 3/27000 900.0 2.151 2.151 2.151 -0.000 0.000 -0.000 3/27000 910.0 2.129 2.129 2.129 -0.000 0.000 -0.000 3/27000 920.0 2.108 2.108 2.108 -0.000 0.000 -0.000 3/27000 930.0 2.088 2.088 2.088 -0.000 0.000 -0.000 3/27000 940.0 2.067 2.067 2.067 -0.000 0.000 -0.000 3/27000 950.0 2.048 2.048 2.048 -0.000 0.000 -0.000 3/27000 960.0 2.028 2.028 2.028 -0.000 0.000 -0.000 3/27000 970.0 2.009 2.009 2.009 -0.000 0.000 -0.000 3/27000 980.0 1.990 1.990 1.990 -0.000 0.000 -0.000 3/27000 990.0 1.972 1.972 1.972 -0.000 0.000 -0.000 3/27000 1000.0 1.954 1.954 1.954 -0.000 0.000 -0.000 3/27000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:08:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | 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