# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6bb7e9b6-7381-480d-af56-133192da703c/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 Ba2H6Ru / Fm-3m (225) / materials id 697038](https://mdr.nims.go.jp/datasets/22b05cb1-6dc8-42c3-b0cd-387faaa9bc5b) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:56:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 192------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.960127155000000 3.960127155000000 b 3.960127155000000 0.000000000000000 3.960127155000000 c 3.960127155000000 3.960127155000000 0.000000000000000Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *3 H 0.21753678523387 0.78246321476613 0.78246321476613 1.008 4 H 0.78246321476613 0.21753678523387 0.78246321476613 1.008 5 H 0.21753678523387 0.21753678523387 0.78246321476613 1.008 6 H 0.78246321476613 0.21753678523387 0.21753678523387 1.008 7 H 0.21753678523387 0.78246321476613 0.21753678523387 1.008 8 H 0.78246321476613 0.78246321476613 0.21753678523387 1.008 *9 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.920254310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.920254310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.920254310000000Atomic positions (fractional): *1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 H 0.78246321476613 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.28246321476613 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.71753678523387 1.008 > 5 12 H 0.21753678523387 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.71753678523387 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.78246321476613 1.008 > 8 15 H 0.78246321476613 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.78246321476613 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.21753678523387 1.008 > 5 18 H 0.21753678523387 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.21753678523387 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.28246321476613 1.008 > 8 21 H 0.28246321476613 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.28246321476613 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.21753678523387 1.008 > 5 24 H 0.71753678523387 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.71753678523387 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.28246321476613 1.008 > 8 27 H 0.28246321476613 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.78246321476613 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.71753678523387 1.008 > 5 30 H 0.71753678523387 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.21753678523387 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.78246321476613 1.008 > 8 *33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 9 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 9 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 9 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 7.920254310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.920254310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.920254310000000Atomic positions (fractional): *1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 *9 H 0.78246321476613 0.00000000000000 0.00000000000000 1.008 > 3 10 H 0.50000000000000 0.28246321476613 0.00000000000000 1.008 > 4 11 H 0.50000000000000 0.00000000000000 0.71753678523387 1.008 > 5 12 H 0.21753678523387 0.00000000000000 0.00000000000000 1.008 > 6 13 H 0.50000000000000 0.71753678523387 0.00000000000000 1.008 > 7 14 H 0.00000000000000 0.00000000000000 0.78246321476613 1.008 > 8 15 H 0.78246321476613 0.50000000000000 0.50000000000000 1.008 > 3 16 H 0.50000000000000 0.78246321476613 0.50000000000000 1.008 > 4 17 H 0.50000000000000 0.50000000000000 0.21753678523387 1.008 > 5 18 H 0.21753678523387 0.50000000000000 0.50000000000000 1.008 > 6 19 H 0.50000000000000 0.21753678523387 0.50000000000000 1.008 > 7 20 H 0.00000000000000 0.50000000000000 0.28246321476613 1.008 > 8 21 H 0.28246321476613 0.00000000000000 0.50000000000000 1.008 > 3 22 H 0.00000000000000 0.28246321476613 0.50000000000000 1.008 > 4 23 H 0.00000000000000 0.00000000000000 0.21753678523387 1.008 > 5 24 H 0.71753678523387 0.00000000000000 0.50000000000000 1.008 > 6 25 H 0.00000000000000 0.71753678523387 0.50000000000000 1.008 > 7 26 H 0.50000000000000 0.00000000000000 0.28246321476613 1.008 > 8 27 H 0.28246321476613 0.50000000000000 0.00000000000000 1.008 > 3 28 H 0.00000000000000 0.78246321476613 0.00000000000000 1.008 > 4 29 H 0.00000000000000 0.50000000000000 0.71753678523387 1.008 > 5 30 H 0.71753678523387 0.50000000000000 0.00000000000000 1.008 > 6 31 H 0.00000000000000 0.21753678523387 0.00000000000000 1.008 > 7 32 H 0.50000000000000 0.50000000000000 0.78246321476613 1.008 > 8 *33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 9 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 9 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 9 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6907422 0.0000000 0.0000000 0.0000000 4.6907422 0.0000000 0.0000000 0.0000000 4.6907422-------------------------- Born effective charges -------------------------- 1 Ba 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 2 Ba 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 3 H -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 4 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 5 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 6 H -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 7 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 8 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 9 Ru -2.5150242 0.0000000 0.0000000 0.0000000 -2.5150242 0.0000000 0.0000000 0.0000000 -2.5150242----------------------------------------------------------------------------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 21:56:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:56:21]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 3.960127155000000 3.960127155000000 b 3.960127155000000 0.000000000000000 3.960127155000000 c 3.960127155000000 3.960127155000000 0.000000000000000Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 H 0.21753678523387 0.78246321476613 0.78246321476613 1.008 4 H 0.78246321476613 0.21753678523387 0.78246321476613 1.008 5 H 0.21753678523387 0.21753678523387 0.78246321476613 1.008 6 H 0.78246321476613 0.21753678523387 0.21753678523387 1.008 7 H 0.21753678523387 0.78246321476613 0.21753678523387 1.008 8 H 0.78246321476613 0.78246321476613 0.21753678523387 1.008 9 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070-------------------------------- supercell ---------------------------------Lattice vectors: a 7.920254310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.920254310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.920254310000000Atomic positions (fractional): 1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 9 H 0.78246321476613 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.28246321476613 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.71753678523387 1.008 > 11 12 H 0.21753678523387 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.71753678523387 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.78246321476613 1.008 > 14 15 H 0.78246321476613 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.78246321476613 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.21753678523387 1.008 > 11 18 H 0.21753678523387 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.21753678523387 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.28246321476613 1.008 > 14 21 H 0.28246321476613 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.28246321476613 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.21753678523387 1.008 > 11 24 H 0.71753678523387 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.71753678523387 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.28246321476613 1.008 > 14 27 H 0.28246321476613 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.78246321476613 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.71753678523387 1.008 > 11 30 H 0.71753678523387 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.21753678523387 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.78246321476613 1.008 > 14 33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 33 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 33 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 33 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6907422 0.0000000 0.0000000 0.0000000 4.6907422 0.0000000 0.0000000 0.0000000 4.6907422-------------------------- Born effective charges -------------------------- 1 Ba 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 2 Ba 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 3 H -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 4 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 5 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 6 H -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 7 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 8 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 9 Ru -2.5150242 0.0000000 0.0000000 0.0000000 -2.5150242 0.0000000 0.0000000 0.0000000 -2.5150242----------------------------------------------------------------------------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: 0.00000015 (xxx) 0.00000015 (xxx) 0.00000015 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:56:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:56:22]-------------------------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 3.960127155000000 3.960127155000000 b 3.960127155000000 0.000000000000000 3.960127155000000 c 3.960127155000000 3.960127155000000 0.000000000000000Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 2 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 3 H 0.21753678523387 0.78246321476613 0.78246321476613 1.008 4 H 0.78246321476613 0.21753678523387 0.78246321476613 1.008 5 H 0.21753678523387 0.21753678523387 0.78246321476613 1.008 6 H 0.78246321476613 0.21753678523387 0.21753678523387 1.008 7 H 0.21753678523387 0.78246321476613 0.21753678523387 1.008 8 H 0.78246321476613 0.78246321476613 0.21753678523387 1.008 9 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070-------------------------------- supercell ---------------------------------Lattice vectors: a 7.920254310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.920254310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.920254310000000Atomic positions (fractional): 1 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 1 2 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 2 3 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 1 4 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 2 5 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 1 6 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 2 7 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 1 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 2 9 H 0.78246321476613 0.00000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.28246321476613 0.00000000000000 1.008 > 10 11 H 0.50000000000000 0.00000000000000 0.71753678523387 1.008 > 11 12 H 0.21753678523387 0.00000000000000 0.00000000000000 1.008 > 12 13 H 0.50000000000000 0.71753678523387 0.00000000000000 1.008 > 13 14 H 0.00000000000000 0.00000000000000 0.78246321476613 1.008 > 14 15 H 0.78246321476613 0.50000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.78246321476613 0.50000000000000 1.008 > 10 17 H 0.50000000000000 0.50000000000000 0.21753678523387 1.008 > 11 18 H 0.21753678523387 0.50000000000000 0.50000000000000 1.008 > 12 19 H 0.50000000000000 0.21753678523387 0.50000000000000 1.008 > 13 20 H 0.00000000000000 0.50000000000000 0.28246321476613 1.008 > 14 21 H 0.28246321476613 0.00000000000000 0.50000000000000 1.008 > 9 22 H 0.00000000000000 0.28246321476613 0.50000000000000 1.008 > 10 23 H 0.00000000000000 0.00000000000000 0.21753678523387 1.008 > 11 24 H 0.71753678523387 0.00000000000000 0.50000000000000 1.008 > 12 25 H 0.00000000000000 0.71753678523387 0.50000000000000 1.008 > 13 26 H 0.50000000000000 0.00000000000000 0.28246321476613 1.008 > 14 27 H 0.28246321476613 0.50000000000000 0.00000000000000 1.008 > 9 28 H 0.00000000000000 0.78246321476613 0.00000000000000 1.008 > 10 29 H 0.00000000000000 0.50000000000000 0.71753678523387 1.008 > 11 30 H 0.71753678523387 0.50000000000000 0.00000000000000 1.008 > 12 31 H 0.00000000000000 0.21753678523387 0.00000000000000 1.008 > 13 32 H 0.50000000000000 0.50000000000000 0.78246321476613 1.008 > 14 33 Ru 0.00000000000000 0.00000000000000 0.00000000000000 101.070 > 33 34 Ru 0.00000000000000 0.50000000000000 0.50000000000000 101.070 > 33 35 Ru 0.50000000000000 0.00000000000000 0.50000000000000 101.070 > 33 36 Ru 0.50000000000000 0.50000000000000 0.00000000000000 101.070 > 33----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.6907422 0.0000000 0.0000000 0.0000000 4.6907422 0.0000000 0.0000000 0.0000000 4.6907422-------------------------- Born effective charges -------------------------- 1 Ba 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 2 Ba 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 0.0000000 0.0000000 0.0000000 2.4491347 3 H -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 4 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 5 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 6 H -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 7 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 0.0000000 0.0000000 0.0000000 -0.1177333 8 H -0.1177333 0.0000000 0.0000000 0.0000000 -0.1177333 0.0000000 0.0000000 0.0000000 -0.9561561 9 Ru -2.5150242 0.0000000 0.0000000 0.0000000 -2.5150242 0.0000000 0.0000000 0.0000000 -2.5150242----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000015 (xxx) 0.00000015 (xxx) 0.00000015 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 11 11 11 ]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: 0.83, Number of G-points: 307, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/56) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 56Calculating 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 3.053 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 15.928 ( 0.000 0.000 0.000) 0.000 15.928 ( 0.000 0.000 0.000) 0.000 15.928 ( 0.000 0.000 0.000) 0.000 22.463 ( 0.000 0.000 0.000) 0.000 22.463 ( 0.000 0.000 0.000) 0.000 22.463 ( 0.000 0.000 0.000) 0.000 23.614 ( 0.000 0.000 0.000) 0.000 23.614 ( 0.000 0.000 0.000) 0.000 23.614 ( 0.000 0.000 0.000) 0.000 24.640 ( 0.000 0.000 0.000) 0.000 24.640 ( 0.000 0.000 0.000) 0.000 24.640 ( 0.000 0.000 0.000) 0.000 43.496 ( 0.000 0.000 0.000) 0.000 43.496 ( 0.000 0.000 0.000) 0.000 43.496 ( 0.000 0.000 0.000) 0.000 51.643 ( 0.000 0.000 0.000) 0.000 51.643 ( 0.000 0.000 0.000) 0.000 52.200 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/56) =======================q-point: ( 0.09 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( -13.482 13.482 13.482) 23.352 0.472 ( -13.482 13.482 13.482) 23.352 0.765 ( -21.959 21.959 21.959) 38.034 3.035 ( 1.068 -1.068 -1.068) 1.849 3.035 ( 1.068 -1.068 -1.068) 1.849 3.064 ( -0.613 0.613 0.613) 1.062 4.137 ( -0.445 0.445 0.445) 0.771 4.137 ( -0.445 0.445 0.445) 0.771 6.078 ( 2.799 -2.799 -2.799) 4.848 15.962 ( -1.924 1.924 1.924) 3.332 15.963 ( -1.966 1.966 1.966) 3.406 15.963 ( -1.966 1.966 1.966) 3.406 22.485 ( -1.238 1.238 1.238) 2.143 22.485 ( -1.238 1.238 1.238) 2.143 22.487 ( -1.372 1.372 1.372) 2.376 23.613 ( 0.093 -0.093 -0.093) 0.161 23.617 ( -0.168 0.168 0.168) 0.291 23.617 ( -0.168 0.168 0.168) 0.291 24.632 ( 0.413 -0.413 -0.413) 0.715 24.632 ( 0.413 -0.413 -0.413) 0.715 24.660 ( 0.286 -0.286 -0.286) 0.495 43.495 ( 0.032 -0.032 -0.032) 0.056 43.495 ( 0.032 -0.032 -0.032) 0.056 44.936 ( 2.644 -2.644 -2.644) 4.580 51.621 ( 1.268 -1.268 -1.268) 2.197 51.621 ( 1.268 -1.268 -1.268) 2.197 52.202 ( -0.099 0.099 0.099) 0.172======================= Grid point 2 (3/56) =======================q-point: ( 0.18 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( -12.496 12.496 12.496) 21.644 0.921 ( -12.496 12.496 12.496) 21.644 1.503 ( -20.716 20.716 20.716) 35.881 2.980 ( 2.117 -2.117 -2.117) 3.667 2.980 ( 2.117 -2.117 -2.117) 3.667 3.094 ( -1.082 1.082 1.082) 1.874 4.159 ( -0.771 0.771 0.771) 1.336 4.159 ( -0.771 0.771 0.771) 1.336 5.937 ( 5.351 -5.351 -5.351) 9.268 16.053 ( -3.219 3.219 3.219) 5.575 16.056 ( -3.290 3.290 3.290) 5.699 16.056 ( -3.290 3.290 3.290) 5.699 22.544 ( -2.080 2.080 2.080) 3.602 22.544 ( -2.080 2.080 2.080) 3.602 22.552 ( -2.304 2.304 2.304) 3.991 23.608 ( 0.156 -0.156 -0.156) 0.271 23.625 ( -0.274 0.274 0.274) 0.475 23.625 ( -0.274 0.274 0.274) 0.475 24.613 ( 0.692 -0.692 -0.692) 1.198 24.613 ( 0.692 -0.692 -0.692) 1.198 24.646 ( 0.480 -0.480 -0.480) 0.831 43.494 ( 0.026 -0.026 -0.026) 0.045 43.494 ( 0.026 -0.026 -0.026) 0.045 44.810 ( 4.445 -4.445 -4.445) 7.698 51.560 ( 2.158 -2.158 -2.158) 3.737 51.560 ( 2.158 -2.158 -2.158) 3.737 52.206 ( -0.145 0.145 0.145) 0.252======================= Grid point 3 (4/56) =======================q-point: ( 0.27 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( -10.831 10.831 10.831) 18.760 1.325 ( -10.831 10.831 10.831) 18.760 2.179 ( -18.297 18.297 18.297) 31.692 2.891 ( 3.029 -3.029 -3.029) 5.247 2.891 ( 3.029 -3.029 -3.029) 5.247 3.136 ( -1.309 1.309 1.309) 2.267 4.188 ( -0.869 0.869 0.869) 1.505 4.188 ( -0.869 0.869 0.869) 1.505 5.718 ( 7.200 -7.200 -7.200) 12.471 16.172 ( -3.477 3.477 3.477) 6.023 16.177 ( -3.554 3.554 3.554) 6.156 16.177 ( -3.554 3.554 3.554) 6.156 22.621 ( -2.261 2.261 2.261) 3.916 22.621 ( -2.261 2.261 2.261) 3.916 22.637 ( -2.501 2.501 2.501) 4.332 23.603 ( 0.170 -0.170 -0.170) 0.295 23.635 ( -0.285 0.285 0.285) 0.493 23.635 ( -0.285 0.285 0.285) 0.493 24.587 ( 0.747 -0.747 -0.747) 1.295 24.587 ( 0.747 -0.747 -0.747) 1.295 24.629 ( 0.521 -0.521 -0.521) 0.902 43.494 ( -0.013 0.013 0.013) 0.022 43.494 ( -0.013 0.013 0.013) 0.022 44.646 ( 4.830 -4.830 -4.830) 8.367 51.480 ( 2.382 -2.382 -2.382) 4.126 51.480 ( 2.382 -2.382 -2.382) 4.126 52.211 ( -0.128 0.128 0.128) 0.222======================= Grid point 4 (5/56) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( -8.200 8.200 8.200) 14.203 1.656 ( -8.200 8.200 8.200) 14.203 2.736 ( -13.510 13.510 13.510) 23.399 2.777 ( 3.368 -3.368 -3.368) 5.833 2.777 ( 3.368 -3.368 -3.368) 5.833 3.183 ( -1.504 1.504 1.504) 2.605 4.215 ( -0.682 0.682 0.682) 1.181 4.215 ( -0.682 0.682 0.682) 1.181 5.461 ( 7.275 -7.275 -7.275) 12.600 16.280 ( -2.637 2.637 2.637) 4.568 16.288 ( -2.696 2.696 2.696) 4.670 16.288 ( -2.696 2.696 2.696) 4.670 22.691 ( -1.725 1.725 1.725) 2.988 22.691 ( -1.725 1.725 1.725) 2.988 22.715 ( -1.906 1.906 1.906) 3.300 23.597 ( 0.130 -0.130 -0.130) 0.226 23.644 ( -0.206 0.206 0.206) 0.358 23.644 ( -0.206 0.206 0.206) 0.358 24.564 ( 0.566 -0.566 -0.566) 0.981 24.564 ( 0.566 -0.566 -0.566) 0.981 24.612 ( 0.397 -0.397 -0.397) 0.687 43.495 ( -0.038 0.038 0.038) 0.066 43.495 ( -0.038 0.038 0.038) 0.066 44.495 ( 3.685 -3.685 -3.685) 6.382 51.405 ( 1.843 -1.843 -1.843) 3.192 51.405 ( 1.843 -1.843 -1.843) 3.192 52.215 ( -0.078 0.078 0.078) 0.134======================= Grid point 5 (6/56) =======================q-point: ( 0.45 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 146Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.865 ( -3.457 3.457 3.457) 5.988 1.865 ( -3.457 3.457 3.457) 5.988 2.680 ( 1.821 -1.821 -1.821) 3.155 2.680 ( 1.821 -1.821 -1.821) 3.155 3.049 ( -4.010 4.010 4.010) 6.946 3.249 ( -2.110 2.110 2.110) 3.655 4.232 ( -0.258 0.258 0.258) 0.447 4.232 ( -0.258 0.258 0.258) 0.447 5.262 ( 3.488 -3.488 -3.488) 6.041 16.344 ( -0.979 0.979 0.979) 1.696 16.353 ( -1.001 1.001 1.001) 1.734 16.353 ( -1.001 1.001 1.001) 1.734 22.733 ( -0.643 0.643 0.643) 1.114 22.733 ( -0.643 0.643 0.643) 1.114 22.762 ( -0.710 0.710 0.710) 1.229 23.594 ( 0.049 -0.049 -0.049) 0.084 23.649 ( -0.074 0.074 0.074) 0.129 23.649 ( -0.074 0.074 0.074) 0.129 24.550 ( 0.210 -0.210 -0.210) 0.364 24.550 ( 0.210 -0.210 -0.210) 0.364 24.603 ( 0.148 -0.148 -0.148) 0.256 43.496 ( -0.021 0.021 0.021) 0.036 43.496 ( -0.021 0.021 0.021) 0.036 44.406 ( 1.373 -1.373 -1.373) 2.378 51.360 ( 0.692 -0.692 -0.692) 1.199 51.360 ( 0.692 -0.692 -0.692) 1.199 52.216 ( -0.024 0.024 0.024) 0.042======================= Grid point 12 (7/56) =======================q-point: ( 0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( -0.000 0.000 19.552) 19.552 0.450 ( -0.000 0.000 19.552) 19.552 0.985 ( -0.000 0.000 42.162) 42.162 2.991 ( 0.000 -0.000 -5.360) 5.360 3.054 ( 0.000 -0.000 -0.026) 0.026 3.054 ( 0.000 -0.000 -0.026) 0.026 4.118 ( 0.000 -0.000 -0.956) 0.956 4.118 ( 0.000 -0.000 -0.956) 0.956 6.089 ( 0.000 -0.000 -3.328) 3.328 15.961 ( -0.000 0.000 2.767) 2.767 15.961 ( -0.000 0.000 2.767) 2.767 16.000 ( -0.000 0.000 6.127) 6.127 22.477 ( -0.000 0.000 1.181) 1.181 22.477 ( -0.000 0.000 1.181) 1.181 22.524 ( -0.000 0.000 5.163) 5.163 23.616 ( -0.000 0.000 0.099) 0.099 23.616 ( -0.000 0.000 0.099) 0.099 23.618 ( -0.000 0.000 0.293) 0.293 24.632 ( 0.000 -0.000 -0.637) 0.637 24.632 ( 0.000 -0.000 -0.637) 0.637 24.656 ( 0.000 -0.000 -0.798) 0.798 43.466 ( 0.000 -0.000 -2.546) 2.546 43.466 ( 0.000 -0.000 -2.546) 2.546 44.915 ( 0.000 -0.000 -5.878) 5.878 51.633 ( 0.000 -0.000 -0.823) 0.823 51.648 ( -0.000 0.000 0.515) 0.515 52.203 ( -0.000 0.000 0.290) 0.290======================= Grid point 13 (8/56) =======================q-point: ( 0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( -8.698 8.698 16.161) 20.310 0.842 ( -11.948 11.948 16.346) 23.509 1.533 ( -6.640 6.640 37.537) 38.694 2.915 ( 0.007 -0.007 -7.737) 7.737 3.033 ( 1.642 -1.642 -0.386) 2.354 3.079 ( -1.739 1.739 0.313) 2.479 4.117 ( -0.990 0.990 -1.209) 1.850 4.136 ( -2.136 2.136 -1.146) 3.231 5.987 ( 4.219 -4.219 -5.351) 8.014 16.022 ( -1.994 1.994 3.675) 4.632 16.023 ( -2.036 2.036 3.674) 4.668 16.095 ( -0.899 0.899 8.169) 8.268 22.511 ( -1.466 1.466 1.596) 2.616 22.513 ( -1.666 1.666 1.603) 2.849 22.598 ( -0.203 0.203 6.901) 6.907 23.613 ( 0.245 -0.245 0.092) 0.359 23.620 ( -0.218 0.218 0.132) 0.335 23.626 ( -0.224 0.224 0.429) 0.533 24.616 ( 0.526 -0.526 -0.896) 1.165 24.619 ( 0.410 -0.410 -0.850) 1.029 24.644 ( 0.092 -0.092 -1.031) 1.039 43.440 ( -0.795 0.795 -3.412) 3.592 43.468 ( -2.396 2.396 -3.080) 4.579 44.807 ( 2.020 -2.020 -8.601) 9.063 51.603 ( 1.635 -1.635 -1.105) 2.563 51.609 ( 3.460 -3.460 0.956) 4.986 52.208 ( -0.020 0.020 0.453) 0.453======================= Grid point 14 (9/56) =======================q-point: ( 0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( -10.050 10.050 12.853) 19.163 1.293 ( -10.679 10.679 15.809) 21.863 2.117 ( -9.871 9.871 29.971) 33.063 2.815 ( 0.030 -0.030 -9.512) 9.512 2.969 ( 3.155 -3.155 -1.087) 4.592 3.132 ( -1.758 1.758 1.712) 3.018 4.135 ( -1.742 1.742 -1.166) 2.726 4.177 ( -2.211 2.211 -0.638) 3.192 5.784 ( 6.581 -6.581 -8.010) 12.279 16.127 ( -3.120 3.120 3.845) 5.853 16.129 ( -3.194 3.194 3.838) 5.927 16.217 ( -1.024 1.024 8.555) 8.677 22.575 ( -2.365 2.365 1.682) 3.744 22.583 ( -2.580 2.580 1.719) 4.034 22.683 ( 0.020 -0.020 7.232) 7.232 23.608 ( 0.289 -0.289 0.088) 0.418 23.628 ( -0.345 0.345 0.143) 0.509 23.636 ( -0.212 0.212 0.462) 0.550 24.591 ( 0.633 -0.633 -0.992) 1.336 24.596 ( 0.636 -0.636 -0.896) 1.269 24.628 ( 0.221 -0.221 -1.047) 1.093 43.427 ( -1.579 1.579 -3.595) 4.232 43.490 ( -1.995 1.995 -2.143) 3.544 44.639 ( 2.668 -2.668 -10.543) 11.198 51.531 ( 4.127 -4.127 1.300) 5.979 51.538 ( 2.718 -2.718 -1.166) 4.017 52.213 ( 0.021 -0.021 0.490) 0.491======================= Grid point 15 (10/56) =======================q-point: ( 0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -8.986 8.986 10.249) 16.327 1.677 ( -6.782 6.782 15.352) 18.102 2.612 ( -6.396 6.396 8.629) 12.501 2.736 ( -3.773 3.773 2.482) 5.886 2.865 ( 4.245 -4.245 -2.080) 6.354 3.193 ( -1.003 1.003 3.198) 3.499 4.167 ( -1.996 1.996 -0.870) 2.954 4.221 ( -1.680 1.680 0.530) 2.435 5.515 ( 7.132 -7.132 -10.445) 14.520 16.241 ( -3.024 3.024 3.241) 5.366 16.245 ( -3.110 3.110 3.226) 5.455 16.326 ( -0.352 0.352 7.194) 7.211 22.650 ( -2.422 2.422 1.398) 3.700 22.663 ( -2.563 2.563 1.453) 3.905 22.754 ( 0.605 -0.605 6.061) 6.121 23.602 ( 0.279 -0.279 0.138) 0.418 23.638 ( -0.343 0.343 0.136) 0.504 23.645 ( -0.131 0.131 0.345) 0.392 24.567 ( 0.513 -0.513 -0.801) 1.081 24.572 ( 0.604 -0.604 -0.761) 1.144 24.612 ( 0.197 -0.197 -0.906) 0.947 43.431 ( -2.092 2.092 -3.048) 4.248 43.507 ( -0.922 0.922 -0.824) 1.542 44.461 ( 1.449 -1.449 -11.391) 11.574 51.459 ( 2.901 -2.901 -0.976) 4.217 51.459 ( 3.803 -3.803 2.369) 5.877 52.217 ( 0.078 -0.078 0.426) 0.440======================= Grid point 16 (11/56) =======================q-point: ( 0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( -5.898 5.898 7.867) 11.466 1.932 ( -1.083 1.083 11.589) 11.690 2.575 ( -2.198 2.198 -9.570) 10.062 2.736 ( 4.043 -4.043 -3.098) 6.502 3.057 ( -4.868 4.868 12.874) 14.599 3.247 ( -0.353 0.353 3.361) 3.398 4.203 ( -1.655 1.655 -0.436) 2.381 4.266 ( -0.329 0.329 2.962) 2.999 5.252 ( 3.908 -3.908 -10.993) 12.304 16.329 ( -1.750 1.750 2.062) 3.221 16.334 ( -1.831 1.831 2.038) 3.295 16.389 ( 0.892 -0.892 4.536) 4.708 22.711 ( -1.629 1.629 0.836) 2.450 22.726 ( -1.601 1.601 0.922) 2.444 22.789 ( 1.329 -1.329 3.737) 4.184 23.598 ( 0.224 -0.224 0.228) 0.390 23.646 ( -0.225 0.225 0.115) 0.338 23.650 ( -0.020 0.020 0.126) 0.130 24.551 ( 0.230 -0.230 -0.389) 0.507 24.553 ( 0.329 -0.329 -0.490) 0.676 24.600 ( 0.019 -0.019 -0.647) 0.648 43.451 ( -2.132 2.132 -1.949) 3.591 43.510 ( 0.248 -0.248 -0.152) 0.382 44.330 ( -1.430 1.430 -10.573) 10.765 51.391 ( 2.091 -2.091 -0.595) 3.016 51.417 ( 2.950 -2.950 4.054) 5.817 52.220 ( 0.119 -0.119 0.334) 0.374======================= Grid point 17 (12/56) =======================q-point: (-0.45 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.943 ( 0.970 -0.970 4.649) 4.847 1.952 ( 5.718 -5.718 1.465) 8.218 2.591 ( -5.205 5.205 -2.694) 7.839 2.640 ( 0.350 -0.350 -2.958) 2.999 3.165 ( 4.388 -4.388 4.810) 7.851 3.268 ( 0.782 -0.782 0.107) 1.111 4.229 ( -0.833 0.833 0.003) 1.178 4.280 ( 2.657 -2.657 3.005) 4.812 5.152 ( -4.702 4.702 -5.742) 8.786 16.362 ( 0.322 -0.322 0.681) 0.819 16.369 ( 0.228 -0.228 0.636) 0.713 16.386 ( 2.283 -2.283 1.394) 3.517 22.739 ( -0.238 0.238 0.193) 0.388 22.750 ( 0.362 -0.362 0.455) 0.685 22.780 ( 1.619 -1.619 0.850) 2.443 23.597 ( 0.139 -0.139 0.322) 0.377 23.649 ( 0.086 -0.086 -0.132) 0.179 23.650 ( -0.037 0.037 0.083) 0.098 24.547 ( -0.095 0.095 -0.164) 0.212 24.549 ( -0.138 0.138 0.102) 0.220 24.597 ( -0.249 0.249 -0.346) 0.493 43.481 ( -1.658 1.658 -0.642) 2.432 43.490 ( 0.801 -0.801 -1.101) 1.580 44.296 ( -4.735 4.735 -7.473) 10.035 51.355 ( 0.520 -0.520 -0.150) 0.751 51.419 ( 1.838 -1.838 5.695) 6.261 52.220 ( 0.149 -0.149 0.263) 0.337======================= Grid point 18 (13/56) =======================q-point: (-0.36 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.748 ( 9.310 -9.310 -5.202) 14.156 1.850 ( 9.003 -9.003 0.338) 12.736 2.670 ( -4.403 4.403 -1.134) 6.329 2.700 ( -4.021 4.021 -0.330) 5.696 2.959 ( 11.724 -11.724 -4.978) 17.311 3.241 ( 2.800 -2.800 2.680) 4.782 4.222 ( 2.676 -2.676 -0.950) 3.902 4.239 ( 0.192 -0.192 0.329) 0.426 5.316 ( -10.124 10.124 1.543) 14.401 16.317 ( 3.477 -3.477 -1.137) 5.047 16.333 ( 2.459 -2.459 -0.610) 3.531 16.338 ( 2.422 -2.422 -0.552) 3.470 22.712 ( 2.563 -2.563 -0.790) 3.709 22.725 ( 1.318 -1.318 -0.312) 1.889 22.745 ( 1.537 -1.537 -0.702) 2.284 23.599 ( 0.047 -0.047 0.385) 0.391 23.643 ( 0.164 -0.164 -0.364) 0.432 23.649 ( 0.170 -0.170 0.042) 0.244 24.554 ( -0.537 0.537 0.116) 0.768 24.560 ( -0.486 0.486 0.514) 0.858 24.603 ( -0.518 0.518 -0.092) 0.738 43.454 ( 0.170 -0.170 -2.921) 2.931 43.509 ( -0.841 0.841 0.466) 1.277 44.372 ( -6.968 6.968 -3.275) 10.384 51.365 ( -1.298 1.298 0.211) 1.848 51.461 ( 0.755 -0.755 6.567) 6.653 52.219 ( 0.192 -0.192 0.205) 0.340======================= Grid point 19 (14/56) =======================q-point: (-0.27 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( 11.721 -11.721 -7.871) 18.350 1.577 ( 13.186 -13.186 -2.081) 18.764 2.452 ( 18.066 -18.066 -9.402) 27.224 2.780 ( -5.288 5.288 -0.266) 7.483 2.862 ( -3.338 3.338 0.996) 4.825 3.199 ( 3.398 -3.398 2.405) 5.373 4.157 ( 0.886 -0.886 -2.950) 3.205 4.229 ( 1.078 -1.078 0.460) 1.592 5.589 ( -10.022 10.022 3.905) 14.701 16.206 ( 4.086 -4.086 -2.500) 6.296 16.246 ( 4.016 -4.016 -1.165) 5.798 16.252 ( 4.073 -4.073 -1.150) 5.874 22.632 ( 2.731 -2.731 -1.975) 4.339 22.675 ( 2.555 -2.555 -0.528) 3.652 22.687 ( 2.681 -2.681 -0.873) 3.890 23.604 ( -0.025 0.025 0.399) 0.400 23.634 ( 0.197 -0.197 -0.498) 0.570 23.643 ( 0.344 -0.344 0.001) 0.486 24.572 ( -0.861 0.861 0.260) 1.246 24.581 ( -0.712 0.712 0.702) 1.227 24.617 ( -0.700 0.700 0.045) 0.990 43.423 ( -1.024 1.024 -3.864) 4.127 43.528 ( 0.014 -0.014 1.026) 1.026 44.525 ( -7.736 7.736 -0.145) 10.941 51.416 ( -2.747 2.747 0.373) 3.903 51.527 ( -0.045 0.045 6.145) 6.145 52.216 ( 0.245 -0.245 0.126) 0.369======================= Grid point 20 (15/56) =======================q-point: (-0.18 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.042 ( 13.683 -13.683 -7.992) 20.937 1.217 ( 15.612 -15.612 -2.393) 22.208 1.875 ( 23.029 -23.029 -7.064) 33.325 2.892 ( -4.478 4.478 -0.079) 6.333 2.946 ( -3.114 3.114 0.081) 4.404 3.146 ( 2.947 -2.947 1.269) 4.357 4.117 ( -0.200 0.200 -2.546) 2.561 4.202 ( 1.552 -1.552 0.348) 2.222 5.839 ( -7.907 7.907 2.969) 11.569 16.085 ( 3.831 -3.831 -2.076) 5.802 16.132 ( 4.583 -4.583 -0.955) 6.551 16.136 ( 4.663 -4.663 -0.949) 6.662 22.551 ( 2.291 -2.291 -1.670) 3.645 22.603 ( 3.081 -3.081 -0.410) 4.377 22.609 ( 3.203 -3.203 -0.644) 4.575 23.609 ( -0.056 0.056 0.343) 0.352 23.624 ( 0.172 -0.172 -0.455) 0.516 23.634 ( 0.429 -0.429 -0.018) 0.607 24.597 ( -0.968 0.968 0.217) 1.386 24.606 ( -0.749 0.749 0.553) 1.196 24.635 ( -0.730 0.730 0.053) 1.034 43.417 ( -1.888 1.888 -3.052) 4.055 43.531 ( 0.620 -0.620 0.855) 1.225 44.705 ( -7.131 7.131 0.933) 10.127 51.492 ( -3.352 3.352 0.293) 4.749 51.594 ( -0.440 0.440 4.074) 4.121 52.211 ( 0.266 -0.266 0.033) 0.378======================= Grid point 21 (16/56) =======================q-point: (-0.09 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.652 ( 14.705 -14.705 0.000) 20.796 0.821 ( 17.205 -17.205 0.000) 24.331 1.262 ( 26.081 -26.081 0.000) 36.883 2.979 ( -3.157 3.157 0.000) 4.465 3.005 ( -2.105 2.105 0.000) 2.977 3.096 ( 1.946 -1.946 0.000) 2.752 4.111 ( -0.592 0.592 0.000) 0.837 4.169 ( 1.486 -1.486 0.000) 2.102 6.009 ( -5.228 5.228 0.000) 7.394 15.994 ( 2.827 -2.827 0.000) 3.997 16.026 ( 3.918 -3.918 0.000) 5.540 16.028 ( 3.991 -3.991 0.000) 5.644 22.496 ( 1.511 -1.511 0.000) 2.137 22.532 ( 2.714 -2.714 0.000) 3.838 22.534 ( 2.805 -2.805 0.000) 3.967 23.613 ( -0.054 0.054 0.000) 0.077 23.617 ( 0.113 -0.113 0.000) 0.160 23.624 ( 0.388 -0.388 0.000) 0.549 24.619 ( -0.820 0.820 0.000) 1.159 24.625 ( -0.601 0.601 0.000) 0.850 24.651 ( -0.587 0.587 0.000) 0.830 43.443 ( -1.969 1.969 0.000) 2.785 43.519 ( 0.818 -0.818 0.000) 1.157 44.857 ( -5.300 5.300 0.000) 7.495 51.568 ( -2.947 2.947 0.000) 4.167 51.631 ( -0.480 0.480 0.000) 0.679 52.205 ( 0.211 -0.211 0.000) 0.299======================= Grid point 24 (17/56) =======================q-point: ( 0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( -0.000 0.000 19.100) 19.100 0.895 ( -0.000 0.000 19.100) 19.100 1.920 ( -0.000 0.000 39.034) 39.034 2.814 ( 0.000 -0.000 -9.780) 9.780 3.044 ( 0.000 -0.000 -1.062) 1.062 3.044 ( 0.000 -0.000 -1.062) 1.062 4.090 ( 0.000 -0.000 -1.383) 1.383 4.090 ( 0.000 -0.000 -1.383) 1.383 5.972 ( 0.000 -0.000 -6.970) 6.970 16.047 ( -0.000 0.000 4.541) 4.541 16.047 ( -0.000 0.000 4.541) 4.541 16.193 ( -0.000 0.000 10.186) 10.186 22.515 ( -0.000 0.000 2.035) 2.035 22.515 ( -0.000 0.000 2.035) 2.035 22.687 ( -0.000 0.000 8.640) 8.640 23.619 ( -0.000 0.000 0.161) 0.161 23.619 ( -0.000 0.000 0.161) 0.161 23.627 ( -0.000 0.000 0.492) 0.492 24.612 ( 0.000 -0.000 -1.057) 1.057 24.612 ( 0.000 -0.000 -1.057) 1.057 24.630 ( 0.000 -0.000 -1.358) 1.358 43.385 ( 0.000 -0.000 -4.284) 4.284 43.385 ( 0.000 -0.000 -4.284) 4.284 44.713 ( 0.000 -0.000 -11.571) 11.571 51.607 ( 0.000 -0.000 -1.384) 1.384 51.675 ( -0.000 0.000 2.043) 2.043 52.215 ( -0.000 0.000 0.765) 0.765======================= Grid point 25 (18/56) =======================q-point: ( 0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( -4.951 4.951 17.186) 18.558 1.230 ( -9.294 9.294 17.115) 21.580 2.377 ( -1.995 1.995 35.205) 35.318 2.693 ( -0.068 0.068 -11.215) 11.215 3.007 ( 1.659 -1.659 -2.081) 3.135 3.072 ( -3.391 3.391 -1.099) 4.919 4.087 ( -1.098 1.098 -1.264) 2.002 4.101 ( -2.215 2.215 -1.685) 3.557 5.824 ( 4.682 -4.682 -8.939) 11.124 16.121 ( -1.648 1.648 4.676) 5.225 16.122 ( -1.686 1.686 4.674) 5.247 16.317 ( -0.084 0.084 10.555) 10.555 22.555 ( -1.286 1.286 2.142) 2.809 22.557 ( -1.490 1.490 2.121) 2.990 22.785 ( 0.496 -0.496 8.987) 9.014 23.617 ( 0.290 -0.290 0.210) 0.461 23.623 ( -0.211 0.211 0.171) 0.344 23.636 ( -0.218 0.218 0.473) 0.565 24.593 ( 0.494 -0.494 -1.106) 1.308 24.596 ( 0.330 -0.330 -1.097) 1.192 24.615 ( -0.072 0.072 -1.399) 1.403 43.347 ( -1.140 1.140 -4.473) 4.754 43.377 ( -3.342 3.342 -4.520) 6.540 44.547 ( 1.646 -1.646 -13.655) 13.851 51.573 ( 1.525 -1.525 -1.443) 2.595 51.660 ( 3.581 -3.581 3.454) 6.130 52.223 ( 0.134 -0.134 0.874) 0.894======================= Grid point 26 (19/56) =======================q-point: ( 0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( -6.440 6.440 14.372) 17.014 1.650 ( -10.223 10.223 15.014) 20.844 2.550 ( 0.481 -0.481 -11.037) 11.058 2.813 ( -3.288 3.288 27.706) 28.093 2.920 ( 3.177 -3.177 -3.354) 5.606 3.162 ( -4.296 4.296 0.859) 6.135 4.110 ( -1.938 1.938 -0.929) 2.894 4.146 ( -3.431 3.431 -1.765) 5.164 5.564 ( 7.597 -7.597 -11.204) 15.523 16.221 ( -2.405 2.405 4.066) 5.301 16.222 ( -2.472 2.472 4.058) 5.356 16.426 ( 0.656 -0.656 9.191) 9.238 22.617 ( -1.988 1.988 1.852) 3.367 22.625 ( -2.240 2.240 1.801) 3.644 22.861 ( 1.478 -1.478 7.841) 8.115 23.612 ( 0.328 -0.328 0.278) 0.541 23.632 ( -0.330 0.330 0.173) 0.498 23.646 ( -0.154 0.154 0.346) 0.409 24.569 ( 0.484 -0.484 -0.905) 1.135 24.574 ( 0.469 -0.469 -0.963) 1.170 24.601 ( -0.027 0.027 -1.253) 1.253 43.338 ( -2.291 2.291 -3.928) 5.091 43.421 ( -4.194 4.194 -3.385) 6.829 44.339 ( 1.795 -1.795 -14.947) 15.161 51.509 ( 2.483 -2.483 -1.250) 3.728 51.610 ( 4.740 -4.740 5.112) 8.430 52.228 ( 0.253 -0.253 0.760) 0.840======================= Grid point 27 (20/56) =======================q-point: ( 0.45 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( -5.809 5.809 11.870) 14.435 2.004 ( -5.779 5.779 12.401) 14.852 2.415 ( -0.823 0.823 -11.206) 11.267 2.787 ( 4.217 -4.217 -4.797) 7.653 3.154 ( -1.859 1.859 19.768) 19.942 3.269 ( -2.426 2.426 3.252) 4.727 4.151 ( -2.244 2.244 -0.516) 3.215 4.228 ( -4.786 4.786 0.404) 6.781 5.239 ( 7.708 -7.708 -13.520) 17.367 16.314 ( -2.022 2.022 2.908) 4.078 16.317 ( -2.102 2.102 2.894) 4.149 16.488 ( 1.974 -1.974 6.548) 7.119 22.681 ( -1.911 1.911 1.259) 2.981 22.693 ( -2.107 2.107 1.184) 3.207 22.892 ( 2.637 -2.637 5.578) 6.710 23.608 ( 0.304 -0.304 0.370) 0.567 23.641 ( -0.314 0.314 0.163) 0.473 23.651 ( -0.024 0.024 0.134) 0.138 24.552 ( 0.260 -0.260 -0.502) 0.622 24.554 ( 0.368 -0.368 -0.699) 0.871 24.589 ( -0.107 0.107 -0.988) 1.000 43.361 ( -3.082 3.082 -2.828) 5.195 43.480 ( -2.822 2.822 -1.051) 4.127 44.144 ( -0.565 0.565 -15.280) 15.301 51.437 ( 2.573 -2.573 -0.864) 3.739 51.569 ( 4.433 -4.433 6.434) 8.983 52.229 ( 0.287 -0.287 0.569) 0.698======================= Grid point 28 (21/56) =======================q-point: ( 0.55 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.009 ( -2.506 2.506 9.789) 10.411 2.092 ( 4.506 -4.506 -0.501) 6.392 2.433 ( -6.721 6.721 0.098) 9.505 2.630 ( 3.324 -3.324 -6.110) 7.709 3.308 ( 2.751 -2.751 2.546) 4.650 3.334 ( 1.452 -1.452 10.733) 10.927 4.196 ( -1.916 1.916 -0.143) 2.713 4.359 ( -1.948 1.948 4.777) 5.514 4.962 ( 0.038 -0.038 -13.773) 13.773 16.371 ( -0.629 0.629 1.545) 1.782 16.376 ( -0.702 0.702 1.528) 1.822 16.483 ( 3.463 -3.463 3.448) 5.989 22.728 ( -1.096 1.096 0.585) 1.657 22.742 ( -1.174 1.174 0.499) 1.733 22.868 ( 3.627 -3.627 2.915) 5.899 23.607 ( 0.248 -0.248 0.448) 0.569 23.649 ( -0.184 0.184 0.131) 0.291 23.650 ( 0.112 -0.112 -0.106) 0.191 24.543 ( 0.062 -0.062 -0.380) 0.390 24.547 ( -0.069 0.069 -0.043) 0.107 24.584 ( -0.303 0.303 -0.675) 0.799 43.410 ( -3.225 3.225 -1.517) 4.807 43.503 ( 0.640 -0.640 -0.251) 0.939 44.049 ( -5.771 5.771 -12.512) 14.939 51.379 ( 1.734 -1.734 -0.419) 2.488 51.556 ( 3.391 -3.391 6.905) 8.407 52.229 ( 0.262 -0.262 0.419) 0.560======================= Grid point 29 (22/56) =======================q-point: (-0.36 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.908 ( 8.019 -8.019 -4.187) 12.088 2.064 ( 6.490 -6.490 5.295) 10.596 2.553 ( -2.968 2.968 -4.155) 5.906 2.606 ( -5.504 5.504 3.145) 8.395 3.158 ( 9.843 -9.843 -3.095) 14.260 3.372 ( 3.802 -3.802 6.804) 8.672 4.231 ( -1.069 1.069 0.099) 1.515 4.320 ( 6.130 -6.130 -0.317) 8.675 5.031 ( -13.161 13.161 -3.894) 19.015 16.375 ( 1.321 -1.321 0.391) 1.908 16.381 ( 1.270 -1.270 0.371) 1.834 16.412 ( 4.657 -4.657 0.836) 6.638 22.742 ( 0.207 -0.207 0.071) 0.301 22.755 ( 0.360 -0.360 0.049) 0.511 22.797 ( 4.070 -4.070 0.617) 5.789 23.607 ( 0.171 -0.171 0.467) 0.526 23.643 ( 0.217 -0.217 -0.303) 0.431 23.652 ( 0.008 -0.008 0.081) 0.082 24.543 ( -0.344 0.344 -0.103) 0.498 24.554 ( -0.414 0.414 0.300) 0.658 24.588 ( -0.540 0.540 -0.388) 0.857 43.450 ( 2.129 -2.129 -2.171) 3.712 43.468 ( -2.650 2.650 -0.401) 3.769 44.123 ( -9.390 9.390 -6.214) 14.662 51.353 ( 0.207 -0.207 -0.065) 0.299 51.569 ( 2.051 -2.051 6.084) 6.740 52.227 ( 0.251 -0.251 0.311) 0.471======================= Grid point 30 (23/56) =======================q-point: (-0.27 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( 11.302 -11.302 -3.047) 16.271 1.865 ( 12.282 -12.282 0.565) 17.379 2.644 ( -5.987 5.987 -0.788) 8.503 2.725 ( 2.643 -2.643 3.037) 4.817 2.830 ( 9.076 -9.076 -5.601) 14.005 3.327 ( 4.755 -4.755 3.045) 7.382 4.182 ( 3.837 -3.837 -1.774) 5.709 4.245 ( 0.011 -0.011 0.154) 0.155 5.341 ( -13.738 13.738 0.607) 19.438 16.298 ( 5.206 -5.206 -0.435) 7.376 16.323 ( 3.177 -3.177 -0.218) 4.499 16.329 ( 3.184 -3.184 -0.208) 4.508 22.699 ( 4.093 -4.093 -0.260) 5.794 22.720 ( 1.614 -1.614 -0.132) 2.287 22.732 ( 1.761 -1.761 -0.351) 2.515 23.609 ( 0.078 -0.078 0.372) 0.388 23.634 ( 0.267 -0.267 -0.346) 0.512 23.650 ( 0.210 -0.210 0.028) 0.299 24.556 ( -0.719 0.719 0.041) 1.018 24.571 ( -0.686 0.686 0.352) 1.033 24.600 ( -0.733 0.733 -0.163) 1.050 43.384 ( 0.934 -0.934 -2.240) 2.600 43.517 ( -1.554 1.554 0.166) 2.205 44.306 ( -9.972 9.972 -1.695) 14.204 51.369 ( -1.517 1.517 0.088) 2.146 51.595 ( 0.771 -0.771 3.765) 3.920 52.224 ( 0.284 -0.284 0.168) 0.435======================= Grid point 31 (24/56) =======================q-point: (-0.18 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.329 ( 14.040 -14.040 0.000) 19.856 1.554 ( 14.514 -14.514 0.000) 20.526 2.341 ( 20.480 -20.480 0.000) 28.963 2.775 ( -5.551 5.551 0.000) 7.850 2.865 ( -3.858 3.858 0.000) 5.456 3.238 ( 4.226 -4.226 0.000) 5.977 4.113 ( 1.313 -1.313 0.000) 1.857 4.234 ( 0.981 -0.981 0.000) 1.387 5.635 ( -11.147 11.147 0.000) 15.764 16.176 ( 4.904 -4.904 0.000) 6.936 16.233 ( 4.387 -4.387 0.000) 6.204 16.238 ( 4.444 -4.444 0.000) 6.284 22.609 ( 3.422 -3.422 0.000) 4.839 22.669 ( 2.694 -2.694 0.000) 3.809 22.676 ( 2.838 -2.838 0.000) 4.013 23.611 ( -0.006 0.006 0.000) 0.009 23.625 ( 0.247 -0.247 0.000) 0.350 23.644 ( 0.367 -0.367 0.000) 0.519 24.575 ( -0.950 0.950 0.000) 1.343 24.591 ( -0.808 0.808 0.000) 1.143 24.617 ( -0.809 0.809 0.000) 1.144 43.367 ( -0.696 0.696 0.000) 0.984 43.540 ( -0.330 0.330 0.000) 0.467 44.520 ( -9.077 9.077 0.000) 12.836 51.421 ( -2.850 2.850 0.000) 4.030 51.612 ( -0.108 0.108 0.000) 0.152 52.218 ( 0.313 -0.313 0.000) 0.443======================= Grid point 36 (25/56) =======================q-point: ( 0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( -0.000 0.000 17.790) 17.790 1.321 ( -0.000 0.000 17.790) 17.790 2.558 ( 0.000 -0.000 -12.013) 12.013 2.764 ( -0.000 0.000 34.255) 34.255 2.996 ( 0.000 -0.000 -3.305) 3.305 2.996 ( 0.000 -0.000 -3.305) 3.305 4.060 ( 0.000 -0.000 -1.091) 1.091 4.060 ( 0.000 -0.000 -1.091) 1.091 5.768 ( 0.000 -0.000 -10.766) 10.766 16.157 ( -0.000 0.000 4.779) 4.779 16.157 ( -0.000 0.000 4.779) 4.779 16.442 ( -0.000 0.000 10.917) 10.917 22.566 ( -0.000 0.000 2.285) 2.285 22.566 ( -0.000 0.000 2.285) 2.285 22.899 ( -0.000 0.000 9.335) 9.335 23.623 ( -0.000 0.000 0.166) 0.166 23.623 ( -0.000 0.000 0.166) 0.166 23.639 ( -0.000 0.000 0.535) 0.535 24.586 ( 0.000 -0.000 -1.129) 1.129 24.586 ( 0.000 -0.000 -1.129) 1.129 24.596 ( 0.000 -0.000 -1.501) 1.501 43.280 ( 0.000 -0.000 -4.662) 4.662 43.280 ( 0.000 -0.000 -4.662) 4.662 44.402 ( 0.000 -0.000 -14.853) 14.853 51.573 ( 0.000 -0.000 -1.507) 1.507 51.744 ( -0.000 0.000 3.890) 3.890 52.237 ( -0.000 0.000 1.086) 1.086======================= Grid point 37 (26/56) =======================q-point: ( 0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.554 ( -3.061 3.061 15.886) 16.465 1.610 ( -7.368 7.368 15.530) 18.702 2.420 ( 0.113 -0.113 -11.858) 11.859 2.931 ( 1.684 -1.684 -4.567) 5.151 3.017 ( -5.213 5.213 -2.193) 7.692 3.138 ( 0.080 -0.080 29.095) 29.096 4.063 ( -1.176 1.176 -0.765) 1.830 4.066 ( -1.548 1.548 -1.226) 2.509 5.578 ( 4.796 -4.796 -12.369) 14.106 16.225 ( -1.294 1.294 4.159) 4.544 16.226 ( -1.327 1.327 4.157) 4.561 16.554 ( 0.779 -0.779 9.561) 9.624 22.604 ( -1.065 1.065 2.022) 2.521 22.606 ( -1.234 1.234 2.001) 2.655 22.988 ( 1.243 -1.243 8.198) 8.385 23.622 ( 0.217 -0.217 0.218) 0.377 23.627 ( -0.218 0.218 0.156) 0.345 23.647 ( -0.109 0.109 0.408) 0.436 24.568 ( 0.365 -0.365 -0.981) 1.108 24.571 ( 0.249 -0.249 -0.990) 1.051 24.583 ( -0.186 0.186 -1.317) 1.343 43.246 ( -1.507 1.507 -4.115) 4.634 43.275 ( -3.818 3.818 -4.114) 6.788 44.210 ( 1.734 -1.734 -14.749) 14.952 51.540 ( 1.395 -1.395 -1.322) 2.375 51.759 ( 2.773 -2.773 4.811) 6.207 52.245 ( 0.317 -0.317 0.985) 1.082======================= Grid point 38 (27/56) =======================q-point: ( 0.45 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( -4.370 4.370 13.189) 14.566 1.962 ( -8.718 8.718 11.581) 16.915 2.284 ( 0.252 -0.252 -10.620) 10.626 2.814 ( 3.326 -3.326 -5.705) 7.394 3.164 ( -8.260 8.260 -0.227) 11.683 3.420 ( 2.126 -2.126 23.517) 23.709 4.094 ( -2.062 2.062 -0.430) 2.947 4.108 ( -3.791 3.791 -1.363) 5.532 5.277 ( 8.189 -8.189 -13.389) 17.703 16.304 ( -1.783 1.783 3.022) 3.936 16.305 ( -1.843 1.843 3.014) 3.985 16.616 ( 2.161 -2.161 6.937) 7.581 22.656 ( -1.602 1.602 1.430) 2.679 22.662 ( -1.825 1.825 1.375) 2.924 23.024 ( 2.788 -2.788 5.942) 7.131 23.619 ( 0.252 -0.252 0.307) 0.470 23.635 ( -0.336 0.336 0.148) 0.497 23.652 ( -0.019 0.019 0.188) 0.190 24.552 ( 0.242 -0.242 -0.576) 0.670 24.554 ( 0.324 -0.324 -0.728) 0.860 24.574 ( -0.190 0.190 -1.052) 1.086 43.256 ( -2.934 2.934 -3.010) 5.126 43.353 ( -5.973 5.973 -2.273) 8.748 43.996 ( 2.349 -2.349 -13.815) 14.209 51.484 ( 2.253 -2.253 -0.941) 3.323 51.740 ( 3.880 -3.880 5.556) 7.809 52.246 ( 0.474 -0.474 0.688) 0.960======================= Grid point 39 (28/56) =======================q-point: ( 0.55 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( -4.350 4.350 10.813) 12.440 2.126 ( 1.799 -1.799 -5.030) 5.637 2.290 ( -7.920 7.920 4.008) 11.895 2.649 ( 4.691 -4.691 -6.824) 9.517 3.334 ( -3.884 3.884 2.161) 5.903 3.564 ( 4.779 -4.779 15.219) 16.652 4.143 ( -2.390 2.390 -0.164) 3.383 4.244 ( -8.997 8.997 0.837) 12.752 4.918 ( 8.961 -8.961 -13.303) 18.373 16.368 ( -1.284 1.284 1.697) 2.486 16.371 ( -1.360 1.360 1.687) 2.558 16.611 ( 3.718 -3.718 3.863) 6.525 22.705 ( -1.486 1.486 0.737) 2.227 22.715 ( -1.667 1.667 0.668) 2.450 22.996 ( 4.146 -4.146 3.297) 6.727 23.617 ( 0.235 -0.235 0.357) 0.488 23.645 ( -0.304 0.304 0.117) 0.446 23.652 ( 0.120 -0.120 -0.030) 0.172 24.541 ( 0.194 -0.194 -0.415) 0.498 24.545 ( -0.002 0.002 -0.134) 0.134 24.569 ( -0.299 0.299 -0.727) 0.841 43.308 ( -3.828 3.828 -1.693) 5.673 43.479 ( -4.570 4.570 1.387) 6.610 43.810 ( -0.537 0.537 -12.767) 12.790 51.421 ( 2.311 -2.311 -0.498) 3.306 51.713 ( 3.812 -3.812 5.169) 7.469 52.241 ( 0.417 -0.417 0.408) 0.717======================= Grid point 40 (29/56) =======================q-point: (-0.36 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( 4.237 -4.237 -3.640) 7.011 2.240 ( -0.381 0.381 10.024) 10.039 2.459 ( 2.623 -2.623 -8.658) 9.419 2.503 ( -6.690 6.690 2.684) 9.835 3.333 ( 5.599 -5.599 0.400) 7.928 3.565 ( 5.880 -5.880 7.057) 10.906 4.195 ( -2.050 2.050 -0.009) 2.899 4.464 ( 1.874 -1.874 4.106) 4.887 4.667 ( -8.205 8.205 -10.105) 15.387 16.396 ( 0.028 -0.028 0.570) 0.571 16.401 ( -0.043 0.043 0.563) 0.566 16.539 ( 4.974 -4.974 1.281) 7.150 22.737 ( -0.764 0.764 0.206) 1.100 22.749 ( -0.841 0.841 0.155) 1.199 22.915 ( 4.939 -4.939 1.088) 7.069 23.616 ( 0.198 -0.198 0.287) 0.401 23.646 ( 0.244 -0.244 -0.144) 0.373 23.651 ( -0.165 0.165 0.059) 0.241 24.537 ( -0.094 0.094 -0.143) 0.196 24.548 ( -0.280 0.280 0.113) 0.412 24.572 ( -0.475 0.475 -0.366) 0.766 43.386 ( -3.872 3.872 -0.572) 5.505 43.503 ( 3.468 -3.468 0.215) 4.909 43.823 ( -10.176 10.176 -5.817) 15.522 51.372 ( 1.518 -1.518 -0.148) 2.152 51.683 ( 3.008 -3.008 3.240) 5.347 52.236 ( 0.306 -0.306 0.207) 0.479======================= Grid point 41 (30/56) =======================q-point: (-0.27 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.845 ( 7.623 -7.623 0.000) 10.781 2.139 ( 10.812 -10.812 0.000) 15.291 2.492 ( -6.507 6.507 0.000) 9.202 2.657 ( -5.380 5.380 0.000) 7.608 3.113 ( 12.687 -12.687 0.000) 17.942 3.469 ( 5.617 -5.617 0.000) 7.944 4.232 ( -1.152 1.152 0.000) 1.629 4.298 ( 7.217 -7.217 0.000) 10.207 4.989 ( -16.609 16.609 0.000) 23.488 16.379 ( 1.695 -1.695 0.000) 2.397 16.385 ( 1.657 -1.657 0.000) 2.343 16.422 ( 5.535 -5.535 0.000) 7.828 22.743 ( 0.375 -0.375 0.000) 0.530 22.755 ( 0.411 -0.411 0.000) 0.582 22.805 ( 4.942 -4.942 0.000) 6.989 23.614 ( 0.141 -0.141 0.000) 0.200 23.639 ( 0.306 -0.306 0.000) 0.432 23.653 ( 0.024 -0.024 0.000) 0.034 24.542 ( -0.437 0.437 0.000) 0.618 24.559 ( -0.531 0.531 0.000) 0.750 24.582 ( -0.643 0.643 0.000) 0.909 43.418 ( 3.001 -3.001 0.000) 4.244 43.464 ( -3.019 3.019 0.000) 4.269 44.049 ( -11.158 11.158 0.000) 15.780 51.352 ( 0.089 -0.089 0.000) 0.126 51.647 ( 1.842 -1.842 0.000) 2.605 52.231 ( 0.271 -0.271 0.000) 0.383======================= Grid point 48 (31/56) =======================q-point: ( 0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.698 ( -0.000 0.000 14.663) 14.663 1.698 ( -0.000 0.000 14.663) 14.663 2.292 ( 0.000 -0.000 -10.481) 10.481 2.893 ( 0.000 -0.000 -5.440) 5.440 2.893 ( 0.000 -0.000 -5.440) 5.440 3.478 ( -0.000 0.000 27.459) 27.459 4.042 ( 0.000 -0.000 -0.492) 0.492 4.042 ( 0.000 -0.000 -0.492) 0.492 5.486 ( 0.000 -0.000 -13.377) 13.377 16.255 ( -0.000 0.000 3.535) 3.535 16.255 ( -0.000 0.000 3.535) 3.535 16.668 ( -0.000 0.000 8.222) 8.222 22.614 ( -0.000 0.000 1.797) 1.797 22.614 ( -0.000 0.000 1.797) 1.797 23.093 ( -0.000 0.000 7.082) 7.082 23.626 ( -0.000 0.000 0.118) 0.118 23.626 ( -0.000 0.000 0.118) 0.118 23.650 ( -0.000 0.000 0.408) 0.408 24.563 ( 0.000 -0.000 -0.846) 0.846 24.563 ( 0.000 -0.000 -0.846) 0.846 24.565 ( 0.000 -0.000 -1.162) 1.162 43.183 ( 0.000 -0.000 -3.560) 3.560 43.183 ( 0.000 -0.000 -3.560) 3.560 44.073 ( 0.000 -0.000 -12.801) 12.801 51.542 ( 0.000 -0.000 -1.151) 1.151 51.840 ( -0.000 0.000 4.057) 4.057 52.261 ( -0.000 0.000 0.951) 0.951======================= Grid point 49 (32/56) =======================q-point: ( 0.45 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.877 ( -2.261 2.261 11.479) 11.916 1.918 ( -5.529 5.529 10.615) 13.184 2.182 ( 0.216 -0.216 -7.987) 7.992 2.808 ( 1.811 -1.811 -5.533) 6.097 2.930 ( -8.238 8.238 -4.039) 12.330 3.739 ( 2.221 -2.221 21.439) 21.668 4.047 ( -0.911 0.911 -0.478) 1.375 4.052 ( -1.204 1.204 -0.256) 1.722 5.278 ( 4.712 -4.712 -12.718) 14.358 16.303 ( -1.039 1.039 2.409) 2.822 16.303 ( -1.069 1.069 2.407) 2.843 16.733 ( 1.421 -1.421 5.622) 5.970 22.642 ( -0.878 0.878 1.228) 1.747 22.644 ( -1.015 1.015 1.215) 1.881 23.142 ( 1.816 -1.816 4.842) 5.481 23.626 ( 0.108 -0.108 0.132) 0.201 23.630 ( -0.237 0.237 0.094) 0.348 23.654 ( 0.016 -0.016 0.239) 0.240 24.550 ( 0.174 -0.174 -0.567) 0.619 24.552 ( 0.190 -0.190 -0.580) 0.640 24.558 ( -0.189 0.189 -0.796) 0.840 43.168 ( -1.782 1.782 -2.447) 3.513 43.198 ( -4.293 4.293 -2.369) 6.517 43.918 ( 2.160 -2.160 -9.719) 10.187 51.515 ( 1.289 -1.289 -0.783) 1.985 51.860 ( 1.931 -1.931 3.514) 4.450 52.265 ( 0.467 -0.467 0.648) 0.924======================= Grid point 50 (33/56) =======================q-point: ( 0.55 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.056 ( -3.955 3.955 6.913) 8.892 2.097 ( 0.681 -0.681 -3.799) 3.919 2.160 ( -7.215 7.215 3.965) 10.946 2.685 ( 3.926 -3.926 -4.298) 7.021 3.153 ( -11.877 11.877 -0.462) 16.803 3.848 ( 5.153 -5.153 11.595) 13.695 4.088 ( -3.752 3.752 -0.248) 5.312 4.089 ( -2.107 2.107 -0.095) 2.981 4.999 ( 8.291 -8.291 -8.575) 14.526 16.353 ( -1.429 1.429 1.108) 2.304 16.354 ( -1.485 1.485 1.105) 2.373 16.729 ( 3.040 -3.040 2.569) 5.009 22.679 ( -1.354 1.354 0.537) 1.988 22.684 ( -1.547 1.547 0.515) 2.248 23.120 ( 3.560 -3.560 2.202) 5.495 23.625 ( 0.139 -0.139 0.136) 0.239 23.638 ( -0.348 0.348 0.061) 0.496 23.654 ( 0.116 -0.116 0.052) 0.172 24.542 ( 0.242 -0.242 -0.269) 0.436 24.544 ( 0.032 -0.032 -0.138) 0.146 24.556 ( -0.232 0.232 -0.465) 0.569 43.207 ( -3.311 3.311 -1.125) 4.815 43.322 ( -7.802 7.802 -0.486) 11.045 43.757 ( 3.851 -3.851 -5.901) 8.030 51.468 ( 2.110 -2.110 -0.348) 3.004 51.836 ( 3.019 -3.019 2.371) 4.884 52.257 ( 0.605 -0.605 0.275) 0.899======================= Grid point 51 (34/56) =======================q-point: (-0.36 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 1.898 -1.898 0.000) 2.684 2.208 ( -5.458 5.458 0.000) 7.719 2.355 ( -7.522 7.522 0.000) 10.638 2.537 ( 6.435 -6.435 0.000) 9.101 3.360 ( -4.350 4.350 0.000) 6.151 3.770 ( 7.109 -7.109 0.000) 10.054 4.142 ( -2.433 2.433 0.000) 3.441 4.256 ( -11.660 11.660 0.000) 16.490 4.731 ( 10.206 -10.206 0.000) 14.433 16.388 ( -1.016 1.016 0.000) 1.436 16.391 ( -1.090 1.090 0.000) 1.541 16.656 ( 4.362 -4.362 0.000) 6.169 22.713 ( -1.320 1.320 0.000) 1.867 22.723 ( -1.486 1.486 0.000) 2.102 23.035 ( 4.702 -4.702 0.000) 6.649 23.622 ( 0.167 -0.167 0.000) 0.237 23.646 ( -0.303 0.303 0.000) 0.428 23.651 ( 0.210 -0.210 0.000) 0.297 24.536 ( 0.131 -0.131 0.000) 0.186 24.544 ( -0.120 0.120 0.000) 0.170 24.560 ( -0.355 0.355 0.000) 0.502 43.288 ( -4.105 4.105 0.000) 5.805 43.537 ( -10.466 10.466 0.000) 14.801 43.615 ( 4.946 -4.946 0.000) 6.994 51.415 ( 2.211 -2.211 0.000) 3.127 51.776 ( 3.396 -3.396 0.000) 4.803 52.246 ( 0.451 -0.451 0.000) 0.637======================= Grid point 60 (35/56) =======================q-point: ( 0.45 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.959 ( -0.000 0.000 6.834) 6.834 1.959 ( -0.000 0.000 6.834) 6.834 2.114 ( 0.000 -0.000 -4.294) 4.294 2.775 ( 0.000 -0.000 -3.693) 3.693 2.775 ( 0.000 -0.000 -3.693) 3.693 3.974 ( -0.000 0.000 13.505) 13.505 4.036 ( 0.000 -0.000 -0.105) 0.105 4.036 ( 0.000 -0.000 -0.105) 0.105 5.204 ( 0.000 -0.000 -8.853) 8.853 16.312 ( -0.000 0.000 1.292) 1.292 16.312 ( -0.000 0.000 1.292) 1.292 16.801 ( -0.000 0.000 3.041) 3.041 22.643 ( -0.000 0.000 0.682) 0.682 22.643 ( -0.000 0.000 0.682) 0.682 23.207 ( -0.000 0.000 2.630) 2.630 23.628 ( -0.000 0.000 0.041) 0.041 23.628 ( -0.000 0.000 0.041) 0.041 23.657 ( -0.000 0.000 0.152) 0.152 24.546 ( 0.000 -0.000 -0.437) 0.437 24.549 ( 0.000 -0.000 -0.312) 0.312 24.549 ( 0.000 -0.000 -0.312) 0.312 43.125 ( 0.000 -0.000 -1.327) 1.327 43.125 ( 0.000 -0.000 -1.327) 1.327 43.859 ( 0.000 -0.000 -5.074) 5.074 51.523 ( 0.000 -0.000 -0.429) 0.429 51.911 ( -0.000 0.000 1.731) 1.731 52.277 ( -0.000 0.000 0.379) 0.379======================= Grid point 61 (36/56) =======================q-point: (-0.45 -0.55 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( -2.191 2.191 0.000) 3.099 2.051 ( -4.296 4.296 0.000) 6.075 2.086 ( 0.273 -0.273 0.000) 0.386 2.729 ( 2.017 -2.017 0.000) 2.852 2.873 ( -9.894 9.894 0.000) 13.992 4.013 ( 2.681 -2.681 0.000) 3.791 4.049 ( -1.208 1.208 0.000) 1.708 4.049 ( -0.351 0.351 0.000) 0.497 5.096 ( 4.566 -4.566 0.000) 6.458 16.331 ( -0.948 0.948 0.000) 1.341 16.331 ( -0.976 0.976 0.000) 1.380 16.799 ( 1.657 -1.657 0.000) 2.343 22.657 ( -0.805 0.805 0.000) 1.138 22.658 ( -0.930 0.930 0.000) 1.315 23.199 ( 2.032 -2.032 0.000) 2.874 23.627 ( 0.058 -0.058 0.000) 0.082 23.631 ( -0.249 0.249 0.000) 0.353 23.657 ( 0.068 -0.068 0.000) 0.096 24.543 ( 0.025 -0.025 0.000) 0.036 24.546 ( 0.169 -0.169 0.000) 0.239 24.549 ( -0.114 0.114 0.000) 0.161 43.139 ( -1.883 1.883 0.000) 2.663 43.170 ( -4.552 4.552 0.000) 6.438 43.801 ( 2.435 -2.435 0.000) 3.443 51.506 ( 1.248 -1.248 0.000) 1.765 51.903 ( 1.584 -1.584 0.000) 2.240 52.273 ( 0.526 -0.526 0.000) 0.744======================= Grid point 148 (37/56) =======================q-point: ( 0.27 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.031 ( -0.000 10.781 17.339) 20.418 1.160 ( -0.000 18.408 14.425) 23.386 2.007 ( -0.000 8.333 34.668) 35.655 2.813 ( 0.000 -0.187 -9.708) 9.710 2.991 ( 0.000 -4.576 -0.701) 4.630 3.123 ( -0.000 5.366 0.306) 5.375 4.094 ( 0.000 0.433 -0.782) 0.894 4.160 ( -0.000 4.667 -1.715) 4.972 5.865 ( 0.000 -8.301 -7.525) 11.205 16.083 ( -0.000 2.986 4.641) 5.518 16.099 ( -0.000 4.340 3.748) 5.735 16.205 ( -0.000 0.974 9.372) 9.423 22.542 ( -0.000 2.223 2.381) 3.257 22.558 ( -0.000 3.627 1.321) 3.860 22.683 ( -0.000 -0.331 7.953) 7.960 23.614 ( 0.000 -0.230 0.134) 0.266 23.621 ( -0.000 0.152 0.186) 0.241 23.634 ( -0.000 0.423 0.439) 0.610 24.598 ( 0.000 -0.950 -1.020) 1.394 24.606 ( 0.000 -0.499 -0.991) 1.110 24.629 ( 0.000 -0.252 -1.189) 1.215 43.380 ( 0.000 -0.419 -3.311) 3.337 43.476 ( -0.000 5.393 -3.878) 6.643 44.667 ( 0.000 -4.031 -11.152) 11.858 51.541 ( 0.000 -6.328 -0.151) 6.330 51.627 ( 0.000 -1.336 0.680) 1.499 52.214 ( -0.000 0.010 0.611) 0.611======================= Grid point 149 (38/56) =======================q-point: ( 0.36 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.373 ( -3.662 11.417 14.580) 18.876 1.545 ( -3.634 15.427 13.908) 21.086 2.489 ( -2.862 8.426 27.617) 29.015 2.694 ( -0.739 -0.125 -10.254) 10.281 2.917 ( 0.576 -5.954 -1.105) 6.083 3.197 ( 0.718 6.273 1.383) 6.464 4.115 ( -1.985 1.917 0.074) 2.760 4.193 ( -0.484 4.148 -1.973) 4.619 5.633 ( 2.781 -11.209 -10.146) 15.372 16.188 ( -1.265 4.091 4.870) 6.484 16.198 ( -1.045 4.727 3.060) 5.727 16.320 ( -0.131 0.224 8.878) 8.881 22.611 ( -0.869 3.380 2.620) 4.364 22.620 ( -1.046 3.856 0.869) 4.089 22.763 ( 0.204 -1.344 7.550) 7.671 23.611 ( 0.376 -0.182 0.181) 0.455 23.628 ( -0.406 0.229 0.209) 0.511 23.644 ( -0.021 0.340 0.364) 0.499 24.574 ( 0.152 -0.892 -0.945) 1.308 24.586 ( 0.457 -0.564 -0.949) 1.195 24.613 ( -0.070 -0.358 -1.144) 1.201 43.364 ( -2.549 0.765 -2.550) 3.686 43.490 ( -0.344 4.077 -3.497) 5.382 44.473 ( 0.102 -4.899 -12.900) 13.799 51.465 ( 0.179 -6.378 0.289) 6.387 51.599 ( 4.139 -1.007 1.456) 4.502 52.221 ( 0.131 -0.015 0.603) 0.617======================= Grid point 150 (39/56) =======================q-point: ( 0.45 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.691 ( -3.922 10.196 11.178) 15.630 1.886 ( -2.385 9.187 13.270) 16.315 2.547 ( -0.111 0.388 -11.142) 11.150 2.794 ( 1.686 -7.055 0.393) 7.265 2.948 ( -4.500 7.595 17.624) 19.711 3.271 ( 2.115 4.803 2.774) 5.936 4.177 ( -1.001 4.095 0.099) 4.217 4.229 ( -2.254 2.949 0.084) 3.713 5.330 ( 2.704 -12.199 -12.553) 17.712 16.290 ( -1.301 3.616 1.841) 4.261 16.305 ( -0.865 4.403 4.302) 6.216 16.406 ( 0.530 -1.108 6.864) 6.973 22.674 ( -1.311 2.976 -0.084) 3.253 22.700 ( -0.739 3.980 2.691) 4.861 22.814 ( 0.766 -2.525 5.838) 6.407 23.607 ( 0.440 -0.118 0.263) 0.526 23.638 ( -0.409 0.248 0.198) 0.518 23.650 ( 0.026 0.170 0.192) 0.258 24.555 ( 0.093 -0.624 -0.648) 0.904 24.564 ( 0.509 -0.443 -0.730) 0.994 24.598 ( -0.182 -0.300 -0.950) 1.013 43.392 ( -2.861 2.512 -1.696) 4.168 43.496 ( -1.027 1.115 -2.054) 2.553 44.276 ( -2.262 -4.127 -13.620) 14.410 51.404 ( 0.212 -4.714 0.670) 4.767 51.554 ( 6.247 -0.517 2.959) 6.931 52.224 ( 0.259 -0.032 0.495) 0.560======================= Grid point 151 (40/56) =======================q-point: ( 0.55 0.18 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.942 ( -1.574 7.381 8.272) 11.198 2.061 ( 3.345 -0.702 6.857) 7.661 2.467 ( -3.649 2.902 -7.905) 9.177 2.675 ( 1.935 -5.546 -1.505) 6.063 3.222 ( -0.569 3.929 10.585) 11.305 3.307 ( 3.957 1.102 2.658) 4.892 4.204 ( -0.841 1.506 -1.721) 2.436 4.329 ( 0.237 3.621 5.223) 6.360 5.054 ( -3.193 -7.263 -12.502) 14.807 16.345 ( -0.763 1.348 0.407) 1.602 16.396 ( 1.106 3.828 3.170) 5.092 16.434 ( 1.754 -2.599 3.968) 5.057 22.708 ( -1.416 1.101 -0.974) 2.041 22.775 ( 1.032 3.897 2.371) 4.677 22.819 ( 1.496 -3.359 3.337) 4.965 23.604 ( 0.422 -0.040 0.355) 0.553 23.647 ( -0.254 0.168 0.153) 0.341 23.651 ( 0.094 -0.015 -0.028) 0.100 24.545 ( -0.110 -0.232 -0.271) 0.373 24.549 ( 0.227 -0.159 -0.356) 0.451 24.589 ( -0.390 -0.115 -0.671) 0.785 43.434 ( -1.935 2.603 -1.801) 3.710 43.493 ( -0.951 -1.194 -0.201) 1.540 44.143 ( -7.243 -1.667 -12.159) 14.251 51.371 ( 0.347 -1.758 0.648) 1.905 51.521 ( 6.376 -0.127 4.911) 8.049 52.226 ( 0.329 -0.017 0.391) 0.511======================= Grid point 160 (41/56) =======================q-point: ( 0.36 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( -0.000 8.000 16.246) 18.109 1.504 ( -0.000 14.063 15.374) 20.836 2.558 ( 0.000 -0.096 -12.072) 12.073 2.776 ( -0.000 1.572 31.517) 31.557 2.959 ( 0.000 -3.385 -2.186) 4.030 3.105 ( -0.000 8.134 -1.933) 8.361 4.078 ( -0.000 1.784 -0.536) 1.862 4.111 ( -0.000 3.929 -2.229) 4.518 5.655 ( 0.000 -9.432 -10.867) 14.389 16.190 ( -0.000 2.724 3.962) 4.809 16.195 ( -0.000 3.190 4.885) 5.835 16.434 ( -0.000 -0.703 10.054) 10.078 22.591 ( -0.000 2.118 1.480) 2.584 22.601 ( -0.000 2.928 2.608) 3.921 22.878 ( -0.000 -1.760 8.591) 8.770 23.619 ( 0.000 -0.254 0.247) 0.354 23.625 ( -0.000 0.206 0.198) 0.285 23.644 ( -0.000 0.302 0.392) 0.495 24.574 ( 0.000 -0.787 -1.014) 1.284 24.582 ( 0.000 -0.353 -1.049) 1.107 24.599 ( 0.000 0.008 -1.371) 1.371 43.299 ( 0.000 1.619 -3.599) 3.946 43.370 ( -0.000 6.322 -4.883) 7.988 44.361 ( 0.000 -3.445 -14.888) 15.282 51.531 ( 0.000 -4.180 -0.858) 4.267 51.684 ( -0.000 -3.590 4.135) 5.476 52.232 ( -0.000 -0.288 0.900) 0.944======================= Grid point 161 (42/56) =======================q-point: ( 0.45 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( -1.849 7.889 12.980) 15.301 1.864 ( -4.306 13.079 13.580) 19.339 2.415 ( 0.240 -0.258 -11.946) 11.951 2.874 ( 2.858 -4.078 -2.520) 5.581 3.122 ( -1.227 1.571 23.642) 23.726 3.208 ( -1.967 8.179 1.001) 8.472 4.118 ( -0.762 3.841 -0.345) 3.931 4.138 ( -2.298 4.313 -1.900) 5.243 5.370 ( 3.159 -12.823 -12.666) 18.299 16.267 ( -1.128 2.493 2.739) 3.872 16.297 ( -0.444 4.368 4.340) 6.173 16.520 ( 0.730 -2.103 8.051) 8.353 22.633 ( -1.230 1.807 0.603) 2.268 22.676 ( -0.286 4.320 2.580) 5.040 22.934 ( 0.965 -3.331 6.895) 7.718 23.617 ( 0.353 -0.185 0.326) 0.515 23.633 ( -0.350 0.287 0.200) 0.495 23.650 ( -0.004 0.161 0.214) 0.268 24.555 ( 0.062 -0.620 -0.710) 0.945 24.565 ( 0.363 -0.342 -0.841) 0.978 24.585 ( -0.197 -0.058 -1.178) 1.195 43.305 ( -1.586 3.572 -2.509) 4.644 43.402 ( -2.480 5.372 -3.602) 6.927 44.140 ( 0.106 -4.115 -15.168) 15.717 51.468 ( 0.510 -4.666 -0.271) 4.701 51.678 ( 3.310 -2.895 5.041) 6.689 52.236 ( 0.236 -0.333 0.719) 0.827======================= Grid point 162 (43/56) =======================q-point: ( 0.55 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.938 ( -3.750 6.027 9.877) 12.164 2.146 ( 0.643 4.120 6.545) 7.761 2.305 ( -2.885 3.734 -6.321) 7.888 2.742 ( 5.342 -3.808 -3.775) 7.569 3.323 ( -1.422 5.383 1.661) 5.810 3.369 ( 1.337 -1.621 17.087) 17.216 4.145 ( -1.889 1.993 -1.912) 3.346 4.265 ( -4.666 9.501 2.295) 10.831 5.020 ( 3.402 -13.277 -13.954) 19.559 16.328 ( -1.467 1.124 1.361) 2.295 16.394 ( 0.601 4.697 3.217) 5.725 16.548 ( 2.026 -3.691 5.182) 6.677 22.670 ( -2.054 0.672 -0.206) 2.171 22.757 ( 0.682 5.136 2.092) 5.587 22.935 ( 2.105 -4.704 4.450) 6.809 23.615 ( 0.411 -0.118 0.405) 0.589 23.642 ( -0.341 0.272 0.170) 0.468 23.652 ( 0.074 -0.025 -0.004) 0.078 24.543 ( -0.029 -0.324 -0.338) 0.469 24.549 ( 0.295 -0.163 -0.491) 0.596 24.576 ( -0.381 0.010 -0.889) 0.967 43.348 ( -1.735 4.560 -1.945) 5.252 43.464 ( -3.754 2.294 -0.316) 4.411 43.939 ( -2.848 -2.271 -14.564) 15.013 51.412 ( 0.902 -3.241 -0.002) 3.364 51.664 ( 4.865 -2.033 5.721) 7.780 52.236 ( 0.359 -0.254 0.502) 0.668======================= Grid point 163 (44/56) =======================q-point: (-0.36 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.058 ( 5.211 -4.152 -5.076) 8.376 2.136 ( -2.431 2.965 8.158) 9.014 2.408 ( -2.313 -1.292 0.798) 2.767 2.629 ( 3.050 4.310 -1.957) 5.631 3.354 ( 5.747 -0.449 1.470) 5.949 3.445 ( 3.219 -5.299 8.602) 10.604 4.171 ( -3.346 -0.003 -1.016) 3.497 4.437 ( 2.063 0.547 3.259) 3.896 4.771 ( -7.709 2.510 -10.784) 13.492 16.352 ( -0.937 -0.953 0.232) 1.356 16.456 ( 2.805 4.090 1.854) 5.295 16.508 ( 3.477 -4.979 2.337) 6.507 22.688 ( -2.223 -0.918 -0.648) 2.491 22.818 ( 2.557 5.125 1.348) 5.884 22.883 ( 3.096 -5.462 2.013) 6.593 23.614 ( 0.392 -0.055 0.432) 0.586 23.648 ( 0.129 -0.178 -0.170) 0.278 23.650 ( -0.156 0.138 0.085) 0.225 24.539 ( -0.054 0.045 -0.212) 0.223 24.546 ( -0.221 0.110 0.060) 0.254 24.574 ( -0.614 0.162 -0.577) 0.858 43.397 ( -2.499 2.416 -1.042) 3.629 43.489 ( 0.479 -2.147 -0.352) 2.228 43.875 ( -10.715 3.724 -9.582) 14.849 51.378 ( 1.167 -0.635 0.069) 1.330 51.653 ( 4.861 -1.098 5.323) 7.292 52.235 ( 0.391 -0.114 0.352) 0.538======================= Grid point 164 (45/56) =======================q-point: (-0.27 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.871 ( 8.335 -6.943 -2.835) 11.212 2.132 ( 11.150 -8.971 2.425) 14.515 2.414 ( -11.045 -0.508 -1.422) 11.147 2.722 ( -0.244 9.014 1.604) 9.159 3.191 ( 16.549 -5.131 -1.083) 17.360 3.404 ( 1.729 -8.068 3.155) 8.834 4.194 ( -3.571 -1.961 -0.101) 4.076 4.287 ( 4.696 -8.600 -2.476) 10.107 5.018 ( -14.047 16.998 -0.322) 22.053 16.332 ( 0.254 -3.043 -0.289) 3.067 16.414 ( 4.645 -5.570 0.408) 7.263 16.462 ( 5.461 2.784 0.648) 6.164 22.684 ( -1.688 -2.504 -0.566) 3.072 22.792 ( 3.673 -5.476 0.394) 6.605 22.843 ( 4.735 4.345 0.536) 6.449 23.614 ( 0.330 0.022 0.342) 0.476 23.640 ( 0.239 -0.303 -0.262) 0.466 23.653 ( 0.007 -0.027 0.044) 0.053 24.543 ( -0.384 0.422 -0.045) 0.573 24.556 ( -0.578 0.381 0.242) 0.733 24.581 ( -0.870 0.313 -0.278) 0.965 43.400 ( 0.067 -4.379 -0.855) 4.463 43.457 ( -2.389 0.742 -1.414) 2.874 44.022 ( -14.104 6.613 -2.710) 15.812 51.375 ( 1.127 2.335 0.068) 2.594 51.647 ( 3.847 -0.111 3.393) 5.130 52.233 ( 0.453 -0.008 0.205) 0.498======================= Grid point 165 (46/56) =======================q-point: (-0.18 0.27 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.639 ( 12.401 -9.935 0.000) 15.890 1.855 ( 12.719 -14.519 -0.000) 19.302 2.551 ( -11.881 0.653 -0.000) 11.899 2.833 ( -0.572 7.514 0.000) 7.535 2.871 ( 23.881 -7.376 0.000) 24.994 3.305 ( 1.371 -8.428 -0.000) 8.538 4.154 ( 2.110 -4.924 -0.000) 5.357 4.204 ( -3.094 -3.311 -0.000) 4.531 5.363 ( -12.526 15.236 0.000) 19.724 16.275 ( 1.728 -4.448 -0.000) 4.772 16.295 ( 5.168 -5.245 -0.000) 7.364 16.412 ( 7.726 1.187 0.000) 7.816 22.658 ( -0.620 -3.623 -0.000) 3.676 22.691 ( 3.581 -4.708 -0.000) 5.915 22.823 ( 6.610 2.961 0.000) 7.243 23.614 ( 0.248 0.116 0.000) 0.274 23.631 ( 0.261 -0.313 -0.000) 0.408 23.650 ( 0.206 -0.220 -0.000) 0.302 24.556 ( -0.735 0.734 -0.000) 1.039 24.571 ( -0.830 0.551 -0.000) 0.996 24.595 ( -1.070 0.391 -0.000) 1.139 43.350 ( -0.744 -2.738 -0.000) 2.837 43.482 ( -3.827 -2.164 -0.000) 4.397 44.249 ( -14.105 6.441 -0.000) 15.506 51.406 ( 0.757 4.889 0.000) 4.947 51.635 ( 2.532 0.726 0.000) 2.634 52.228 ( 0.561 0.021 0.000) 0.562======================= Grid point 172 (47/56) =======================q-point: ( 0.45 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.759 ( -0.000 4.720 12.715) 13.563 1.847 ( -0.000 11.693 13.834) 18.113 2.288 ( 0.000 -0.273 -10.607) 10.610 2.891 ( 0.000 -0.724 -3.520) 3.593 3.017 ( -0.000 9.896 -4.708) 10.959 3.447 ( -0.000 -2.510 25.580) 25.703 4.068 ( -0.000 2.090 -1.363) 2.495 4.070 ( -0.000 2.928 -0.182) 2.934 5.373 ( 0.000 -9.552 -13.228) 16.316 16.271 ( -0.000 1.310 2.943) 3.222 16.295 ( -0.000 3.376 3.615) 4.946 16.642 ( -0.000 -2.212 7.578) 7.895 22.622 ( -0.000 0.688 1.164) 1.352 22.655 ( -0.000 3.494 2.022) 4.037 23.057 ( -0.000 -3.066 6.510) 7.196 23.624 ( -0.000 -0.120 0.230) 0.259 23.629 ( -0.000 0.263 0.151) 0.303 23.652 ( -0.000 0.078 0.270) 0.281 24.554 ( 0.000 -0.492 -0.699) 0.855 24.561 ( 0.000 -0.204 -0.778) 0.804 24.570 ( 0.000 0.128 -1.124) 1.131 43.224 ( -0.000 3.498 -2.745) 4.446 43.268 ( -0.000 6.390 -3.657) 7.363 44.026 ( 0.000 -3.858 -13.182) 13.735 51.509 ( 0.000 -2.920 -0.912) 3.060 51.793 ( -0.000 -3.393 4.758) 5.844 52.252 ( -0.000 -0.587 0.798) 0.991======================= Grid point 173 (48/56) =======================q-point: ( 0.55 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( -3.476 3.411 8.350) 9.666 2.141 ( -0.398 9.446 6.981) 11.752 2.180 ( -1.225 2.686 -4.762) 5.603 2.798 ( 7.213 -0.712 -3.787) 8.178 3.161 ( -9.017 10.834 -2.100) 14.251 3.647 ( 2.005 -5.434 18.377) 19.268 4.082 ( -1.517 1.678 -1.326) 2.622 4.135 ( -1.775 7.174 0.377) 7.400 5.071 ( 3.651 -12.878 -12.362) 18.221 16.318 ( -1.199 0.845 1.596) 2.168 16.377 ( 0.159 4.579 2.515) 5.226 16.671 ( 1.367 -3.862 4.737) 6.263 22.645 ( -1.498 0.164 0.360) 1.549 22.724 ( 0.338 5.001 1.537) 5.242 23.063 ( 1.535 -4.820 4.069) 6.492 23.624 ( 0.300 -0.056 0.269) 0.407 23.637 ( -0.326 0.332 0.129) 0.483 23.653 ( 0.042 -0.069 0.068) 0.106 24.543 ( 0.012 -0.295 -0.280) 0.407 24.549 ( 0.289 -0.153 -0.493) 0.591 24.561 ( -0.311 0.072 -0.829) 0.889 43.255 ( -0.507 5.382 -1.681) 5.661 43.343 ( -4.978 6.775 -1.449) 8.532 43.828 ( 0.951 -5.171 -10.784) 11.998 51.459 ( 0.820 -3.328 -0.414) 3.452 51.794 ( 2.342 -2.972 4.255) 5.694 52.251 ( 0.310 -0.576 0.481) 0.812======================= Grid point 174 (49/56) =======================q-point: ( 0.64 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.069 ( 1.736 -1.636 -3.889) 4.562 2.113 ( -7.393 1.733 4.065) 8.613 2.407 ( -0.591 11.052 6.755) 12.966 2.632 ( 9.642 -1.605 -5.140) 11.043 3.348 ( -5.587 5.194 0.560) 7.649 3.684 ( 4.531 -8.648 8.701) 13.078 4.114 ( -3.610 0.668 -0.625) 3.724 4.310 ( -6.403 14.416 1.332) 15.830 4.739 ( 5.511 -13.561 -8.516) 16.935 16.350 ( -1.557 -0.329 0.502) 1.669 16.446 ( 1.435 4.869 1.181) 5.211 16.631 ( 2.891 -5.225 1.919) 6.272 22.666 ( -2.425 -0.707 -0.085) 2.528 22.790 ( 1.510 5.762 0.771) 6.007 23.007 ( 2.889 -5.964 1.653) 6.830 23.623 ( 0.351 -0.022 0.229) 0.420 23.645 ( -0.310 0.285 0.074) 0.427 23.651 ( 0.134 -0.221 -0.072) 0.268 24.538 ( 0.178 -0.100 -0.145) 0.250 24.544 ( -0.096 0.041 -0.030) 0.108 24.560 ( -0.516 0.134 -0.454) 0.700 43.315 ( -1.539 5.285 -0.752) 5.555 43.493 ( -6.373 4.340 3.044) 8.290 43.656 ( -1.359 -2.950 -9.186) 9.743 51.410 ( 1.285 -2.351 -0.096) 2.680 51.770 ( 3.770 -2.165 2.720) 5.128 52.245 ( 0.395 -0.346 0.217) 0.568======================= Grid point 175 (50/56) =======================q-point: (-0.27 0.36 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.982 ( 4.315 -3.551 0.000) 5.588 2.263 ( -10.862 0.991 -0.000) 10.908 2.395 ( 12.076 -7.459 0.000) 14.194 2.608 ( -0.486 11.635 0.000) 11.645 3.371 ( 6.902 -0.951 0.000) 6.968 3.564 ( 3.689 -10.661 -0.000) 11.281 4.159 ( -4.405 -0.565 -0.000) 4.441 4.460 ( 6.312 -12.503 -0.000) 14.006 4.641 ( -12.810 19.279 0.000) 23.147 16.355 ( -1.000 -1.808 -0.000) 2.066 16.477 ( 3.424 4.188 0.000) 5.409 16.536 ( 4.107 -5.870 -0.000) 7.164 22.681 ( -2.503 -1.677 -0.000) 3.013 22.834 ( 3.135 5.547 0.000) 6.371 22.906 ( 3.683 -6.208 -0.000) 7.219 23.620 ( 0.355 -0.003 0.000) 0.355 23.645 ( 0.216 -0.319 -0.000) 0.386 23.651 ( -0.176 0.150 -0.000) 0.231 24.536 ( -0.052 0.153 0.000) 0.161 24.548 ( -0.352 0.241 -0.000) 0.426 24.566 ( -0.715 0.239 -0.000) 0.754 43.388 ( -2.691 3.539 0.000) 4.445 43.481 ( 2.308 -6.449 -0.000) 6.850 43.759 ( -13.111 8.155 -0.000) 15.440 51.378 ( 1.383 -0.268 0.000) 1.409 51.720 ( 4.214 -1.145 0.000) 4.367 52.239 ( 0.398 -0.117 0.000) 0.415======================= Grid point 184 (51/56) =======================q-point: ( 0.55 0.45 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.976 ( -0.000 1.336 5.380) 5.543 2.098 ( 0.000 11.157 6.731) 13.030 2.108 ( -0.000 -0.485 -4.360) 4.387 2.817 ( 0.000 2.496 -2.202) 3.328 2.907 ( 0.000 10.701 -3.572) 11.281 3.909 ( -0.000 -5.449 12.312) 13.464 4.051 ( -0.000 1.091 -0.011) 1.091 4.068 ( -0.000 3.530 -0.018) 3.531 5.097 ( 0.000 -9.107 -8.627) 12.544 16.318 ( -0.000 0.501 1.079) 1.190 16.353 ( 0.000 3.486 1.322) 3.728 16.764 ( 0.000 -3.096 2.804) 4.177 22.641 ( 0.000 -0.182 0.442) 0.477 22.688 ( 0.000 3.804 0.762) 3.880 23.162 ( 0.000 -3.844 2.413) 4.539 23.628 ( -0.000 0.032 0.092) 0.098 23.632 ( -0.000 0.305 0.058) 0.310 23.656 ( -0.000 -0.106 0.097) 0.143 24.544 ( -0.000 -0.157 -0.170) 0.231 24.548 ( -0.000 -0.108 -0.284) 0.304 24.550 ( 0.000 0.042 -0.510) 0.512 43.179 ( 0.000 4.617 -1.023) 4.729 43.211 ( 0.000 6.624 -1.285) 6.748 43.804 ( -0.000 -4.661 -5.333) 7.082 51.493 ( 0.000 -2.503 -0.359) 2.528 51.876 ( -0.000 -2.615 2.049) 3.322 52.266 ( -0.000 -0.779 0.317) 0.841======================= Grid point 185 (52/56) =======================q-point: (-0.36 -0.55 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( -4.962 0.862 -0.000) 5.036 2.072 ( 0.517 -0.840 -0.000) 0.986 2.288 ( -0.686 13.657 0.000) 13.674 2.739 ( 10.796 0.816 0.000) 10.826 3.131 ( -13.182 11.174 -0.000) 17.280 3.884 ( 2.708 -8.140 -0.000) 8.579 4.071 ( -1.431 1.026 -0.000) 1.761 4.140 ( -1.633 8.061 0.000) 8.225 4.897 ( 3.851 -12.307 -0.000) 12.895 16.336 ( -1.225 0.244 -0.000) 1.249 16.407 ( 0.377 4.657 0.000) 4.672 16.726 ( 1.600 -4.514 -0.000) 4.789 22.649 ( -1.589 -0.456 -0.000) 1.653 22.743 ( 0.572 5.240 0.000) 5.271 23.111 ( 1.746 -5.370 -0.000) 5.647 23.627 ( 0.267 0.044 0.000) 0.271 23.638 ( -0.322 0.352 0.000) 0.477 23.654 ( 0.072 -0.200 -0.000) 0.213 24.542 ( 0.330 -0.147 0.000) 0.361 24.542 ( -0.029 -0.022 -0.000) 0.037 24.551 ( -0.399 0.040 -0.000) 0.401 43.235 ( -0.123 5.943 0.000) 5.944 43.329 ( -6.420 8.137 0.000) 10.364 43.695 ( 1.849 -6.516 -0.000) 6.773 51.454 ( 0.887 -2.971 -0.000) 3.100 51.847 ( 1.983 -2.664 -0.000) 3.321 52.257 ( 0.335 -0.664 -0.000) 0.744======================= Grid point 297 (53/56) =======================q-point: ( 0.55 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.880 ( 0.000 5.200 8.338) 9.827 2.154 ( -0.000 13.250 12.960) 18.534 2.279 ( -0.000 -0.524 -10.905) 10.918 2.820 ( 0.000 -6.149 -0.562) 6.175 3.288 ( -0.000 12.482 -2.474) 12.725 3.386 ( 0.000 -1.966 19.772) 19.869 4.123 ( -0.000 2.326 -3.256) 4.002 4.203 ( 0.000 8.912 2.009) 9.136 5.066 ( -0.000 -16.689 -13.057) 21.190 16.310 ( -0.000 1.968 1.295) 2.356 16.401 ( 0.000 5.555 3.828) 6.747 16.571 ( 0.000 -3.776 5.815) 6.934 22.645 ( 0.000 1.326 -0.480) 1.410 22.765 ( 0.000 5.784 2.692) 6.380 22.960 ( 0.000 -5.113 5.025) 7.168 23.621 ( 0.000 -0.109 0.373) 0.388 23.637 ( 0.000 0.361 0.199) 0.412 23.653 ( -0.000 0.009 0.025) 0.027 24.543 ( -0.000 -0.406 -0.353) 0.538 24.555 ( 0.000 -0.294 -0.595) 0.664 24.570 ( -0.000 -0.081 -1.002) 1.005 43.335 ( -0.000 5.902 -0.559) 5.928 43.398 ( 0.000 3.250 -2.893) 4.351 43.912 ( -0.000 -5.722 -14.072) 15.191 51.422 ( -0.000 -3.754 0.348) 3.770 51.727 ( -0.000 -1.745 4.857) 5.161 52.241 ( -0.000 -0.303 0.539) 0.618======================= Grid point 298 (54/56) =======================q-point: ( 0.64 0.36 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 666Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.018 ( -3.987 2.733 4.371) 6.517 2.147 ( 2.011 -1.179 -7.849) 8.188 2.428 ( 1.357 9.195 10.722) 14.190 2.711 ( 3.038 -6.929 -1.032) 7.635 3.384 ( -0.993 6.066 -1.958) 6.451 3.537 ( 2.927 -1.067 11.362) 11.781 4.113 ( -1.227 0.809 -2.667) 3.045 4.385 ( -3.584 13.283 3.405) 14.173 4.718 ( 0.645 -16.655 -11.323) 20.150 16.337 ( -0.352 0.748 0.146) 0.840 16.501 ( 1.026 5.845 2.696) 6.518 16.564 ( 1.277 -5.171 3.194) 6.211 22.652 ( -0.846 0.482 -1.025) 1.413 22.860 ( 0.965 6.497 2.140) 6.908 22.932 ( 1.134 -6.263 2.823) 6.963 23.623 ( 0.309 -0.033 0.389) 0.498 23.644 ( -0.216 0.309 0.146) 0.404 23.651 ( 0.060 -0.168 -0.151) 0.234 24.538 ( -0.037 -0.130 -0.004) 0.135 24.546 ( 0.133 -0.125 -0.305) 0.355 24.562 ( -0.406 -0.037 -0.734) 0.840 43.377 ( 1.080 2.686 -0.950) 3.047 43.449 ( -3.716 3.294 1.006) 5.067 43.708 ( -3.072 -4.762 -12.022) 13.291 51.395 ( 0.335 -1.406 0.499) 1.529 51.751 ( 2.660 -0.579 4.251) 5.048 52.243 ( 0.219 -0.126 0.363) 0.443======================= Grid point 309 (55/56) =======================q-point: ( 0.64 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( 0.000 1.608 2.949) 3.359 2.092 ( -0.000 -0.867 -4.560) 4.642 2.405 ( -0.000 13.946 7.156) 15.675 2.809 ( 0.000 -4.514 -0.283) 4.523 3.202 ( -0.000 13.123 -3.451) 13.569 3.743 ( 0.000 -8.073 9.404) 12.394 4.077 ( -0.000 0.925 -0.681) 1.148 4.237 ( 0.000 11.527 0.827) 11.557 4.806 ( -0.000 -15.533 -7.698) 17.335 16.331 ( -0.000 0.520 0.477) 0.706 16.462 ( 0.000 5.738 1.401) 5.907 16.665 ( -0.000 -5.319 2.150) 5.737 22.637 ( 0.000 -0.063 -0.180) 0.191 22.808 ( -0.000 6.380 0.997) 6.458 23.041 ( 0.000 -6.357 1.865) 6.625 23.629 ( 0.000 0.012 0.209) 0.209 23.640 ( 0.000 0.382 0.076) 0.390 23.652 ( 0.000 -0.214 -0.048) 0.219 24.540 ( 0.000 -0.102 0.120) 0.157 24.545 ( 0.000 -0.133 -0.212) 0.250 24.551 ( 0.000 0.012 -0.623) 0.623 43.326 ( 0.000 7.787 -0.206) 7.790 43.364 ( -0.000 4.993 -0.256) 4.999 43.660 ( -0.000 -7.357 -6.628) 9.902 51.425 ( 0.000 -2.777 0.002) 2.777 51.819 ( -0.000 -1.834 2.382) 3.006 52.251 ( 0.000 -0.439 0.223) 0.492======================= Grid point 310 (56/56) =======================q-point: (-0.27 0.45 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 4.07e-04 Number of triplets: 366Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.046 ( 1.302 -1.307 -0.000) 1.845 2.070 ( -4.788 1.000 -0.000) 4.891 2.604 ( -0.021 12.544 0.000) 12.544 2.669 ( 9.572 -7.806 0.000) 12.351 3.342 ( -5.659 4.901 -0.000) 7.486 3.682 ( 4.171 -6.616 -0.000) 7.821 4.086 ( -1.312 0.161 -0.000) 1.322 4.429 ( -5.177 16.006 0.000) 16.823 4.565 ( 2.473 -15.643 -0.000) 15.838 16.339 ( -0.375 -0.104 -0.000) 0.389 16.532 ( 1.249 5.948 0.000) 6.077 16.602 ( 1.505 -6.069 -0.000) 6.253 22.640 ( -0.943 -0.280 -0.000) 0.983 22.885 ( 1.182 6.862 0.000) 6.963 22.966 ( 1.354 -6.956 -0.000) 7.086 23.629 ( 0.301 0.038 0.000) 0.303 23.646 ( -0.218 0.312 0.000) 0.380 23.648 ( 0.078 -0.317 -0.000) 0.326 24.540 ( 0.308 -0.035 0.000) 0.310 24.543 ( -0.118 0.061 -0.000) 0.133 24.551 ( -0.585 0.001 -0.000) 0.585 43.373 ( 1.985 4.466 0.000) 4.887 43.497 ( -8.769 6.485 -0.000) 10.907 43.518 ( 0.864 -8.503 -0.000) 8.546 51.400 ( 0.462 -0.952 -0.000) 1.059 51.805 ( 2.313 -0.687 0.000) 2.413 52.247 ( 0.218 -0.137 0.000) 0.257=================== 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 3/35937 10.0 1661.605 1661.605 1661.605 0.000 0.000 -0.000 3/35937 20.0 485.811 485.811 485.811 0.000 0.000 -0.000 3/35937 30.0 205.687 205.687 205.687 0.000 0.000 -0.000 3/35937 40.0 126.680 126.680 126.680 0.000 0.000 -0.000 3/35937 50.0 92.591 92.591 92.591 0.000 0.000 -0.000 3/35937 60.0 73.855 73.855 73.855 0.000 0.000 -0.000 3/35937 70.0 61.935 61.935 61.935 0.000 0.000 -0.000 3/35937 80.0 53.603 53.603 53.603 0.000 0.000 -0.000 3/35937 90.0 47.391 47.391 47.391 0.000 0.000 -0.000 3/35937 100.0 42.537 42.537 42.537 0.000 0.000 -0.000 3/35937 110.0 38.608 38.608 38.608 0.000 0.000 -0.000 3/35937 120.0 35.341 35.341 35.341 0.000 0.000 -0.000 3/35937 130.0 32.566 32.566 32.566 0.000 0.000 -0.000 3/35937 140.0 30.170 30.170 30.170 0.000 0.000 -0.000 3/35937 150.0 28.078 28.078 28.078 0.000 0.000 -0.000 3/35937 160.0 26.235 26.235 26.235 0.000 0.000 -0.000 3/35937 170.0 24.601 24.601 24.601 0.000 0.000 -0.000 3/35937 180.0 23.146 23.146 23.146 0.000 0.000 -0.000 3/35937 190.0 21.844 21.844 21.844 0.000 0.000 -0.000 3/35937 200.0 20.675 20.675 20.675 0.000 0.000 -0.000 3/35937 210.0 19.621 19.621 19.621 0.000 0.000 -0.000 3/35937 220.0 18.667 18.667 18.667 0.000 0.000 -0.000 3/35937 230.0 17.802 17.802 17.802 0.000 0.000 -0.000 3/35937 240.0 17.013 17.013 17.013 0.000 0.000 -0.000 3/35937 250.0 16.292 16.292 16.292 0.000 0.000 -0.000 3/35937 260.0 15.631 15.631 15.631 0.000 0.000 -0.000 3/35937 270.0 15.023 15.023 15.023 0.000 0.000 -0.000 3/35937 280.0 14.462 14.462 14.462 0.000 0.000 -0.000 3/35937 290.0 13.942 13.942 13.942 0.000 0.000 -0.000 3/35937 300.0 13.461 13.461 13.461 0.000 0.000 -0.000 3/35937 310.0 13.013 13.013 13.013 0.000 0.000 -0.000 3/35937 320.0 12.596 12.596 12.596 0.000 0.000 -0.000 3/35937 330.0 12.206 12.206 12.206 0.000 0.000 -0.000 3/35937 340.0 11.841 11.841 11.841 0.000 0.000 -0.000 3/35937 350.0 11.499 11.499 11.499 0.000 0.000 -0.000 3/35937 360.0 11.177 11.177 11.177 0.000 0.000 -0.000 3/35937 370.0 10.874 10.874 10.874 0.000 0.000 -0.000 3/35937 380.0 10.588 10.588 10.588 0.000 0.000 -0.000 3/35937 390.0 10.318 10.318 10.318 0.000 0.000 -0.000 3/35937 400.0 10.063 10.063 10.063 0.000 0.000 -0.000 3/35937 410.0 9.821 9.821 9.821 0.000 0.000 -0.000 3/35937 420.0 9.591 9.591 9.591 0.000 0.000 -0.000 3/35937 430.0 9.373 9.373 9.373 0.000 0.000 -0.000 3/35937 440.0 9.165 9.165 9.165 0.000 0.000 -0.000 3/35937 450.0 8.967 8.967 8.967 0.000 0.000 -0.000 3/35937 460.0 8.779 8.779 8.779 0.000 0.000 -0.000 3/35937 470.0 8.599 8.599 8.599 0.000 0.000 -0.000 3/35937 480.0 8.426 8.426 8.426 0.000 0.000 -0.000 3/35937 490.0 8.262 8.262 8.262 0.000 0.000 -0.000 3/35937 500.0 8.104 8.104 8.104 0.000 0.000 -0.000 3/35937 510.0 7.953 7.953 7.953 0.000 0.000 -0.000 3/35937 520.0 7.808 7.808 7.808 0.000 0.000 -0.000 3/35937 530.0 7.668 7.668 7.668 0.000 0.000 -0.000 3/35937 540.0 7.534 7.534 7.534 0.000 0.000 -0.000 3/35937 550.0 7.405 7.405 7.405 0.000 0.000 -0.000 3/35937 560.0 7.281 7.281 7.281 0.000 0.000 -0.000 3/35937 570.0 7.162 7.162 7.162 0.000 0.000 -0.000 3/35937 580.0 7.046 7.046 7.046 0.000 0.000 -0.000 3/35937 590.0 6.935 6.935 6.935 0.000 0.000 -0.000 3/35937 600.0 6.828 6.828 6.828 0.000 0.000 -0.000 3/35937 610.0 6.724 6.724 6.724 0.000 0.000 -0.000 3/35937 620.0 6.623 6.623 6.623 0.000 0.000 -0.000 3/35937 630.0 6.526 6.526 6.526 0.000 0.000 -0.000 3/35937 640.0 6.432 6.432 6.432 0.000 0.000 -0.000 3/35937 650.0 6.341 6.341 6.341 0.000 0.000 -0.000 3/35937 660.0 6.253 6.253 6.253 0.000 0.000 -0.000 3/35937 670.0 6.168 6.168 6.168 0.000 0.000 -0.000 3/35937 680.0 6.085 6.085 6.085 0.000 0.000 -0.000 3/35937 690.0 6.004 6.004 6.004 0.000 0.000 -0.000 3/35937 700.0 5.926 5.926 5.926 0.000 0.000 -0.000 3/35937 710.0 5.850 5.850 5.850 0.000 0.000 -0.000 3/35937 720.0 5.776 5.776 5.776 0.000 0.000 -0.000 3/35937 730.0 5.704 5.704 5.704 0.000 0.000 -0.000 3/35937 740.0 5.634 5.634 5.634 0.000 0.000 -0.000 3/35937 750.0 5.566 5.566 5.566 0.000 0.000 -0.000 3/35937 760.0 5.500 5.500 5.500 0.000 0.000 -0.000 3/35937 770.0 5.436 5.436 5.436 0.000 0.000 -0.000 3/35937 780.0 5.373 5.373 5.373 0.000 0.000 -0.000 3/35937 790.0 5.312 5.312 5.312 0.000 0.000 -0.000 3/35937 800.0 5.252 5.252 5.252 0.000 0.000 -0.000 3/35937 810.0 5.194 5.194 5.194 0.000 0.000 -0.000 3/35937 820.0 5.137 5.137 5.137 0.000 0.000 -0.000 3/35937 830.0 5.082 5.082 5.082 0.000 0.000 -0.000 3/35937 840.0 5.028 5.028 5.028 0.000 0.000 -0.000 3/35937 850.0 4.975 4.975 4.975 0.000 0.000 -0.000 3/35937 860.0 4.923 4.923 4.923 0.000 0.000 -0.000 3/35937 870.0 4.873 4.873 4.873 0.000 0.000 -0.000 3/35937 880.0 4.823 4.823 4.823 0.000 0.000 -0.000 3/35937 890.0 4.775 4.775 4.775 0.000 0.000 -0.000 3/35937 900.0 4.728 4.728 4.728 0.000 0.000 -0.000 3/35937 910.0 4.682 4.682 4.682 0.000 0.000 -0.000 3/35937 920.0 4.636 4.636 4.636 0.000 0.000 -0.000 3/35937 930.0 4.592 4.592 4.592 0.000 0.000 -0.000 3/35937 940.0 4.549 4.549 4.549 0.000 0.000 -0.000 3/35937 950.0 4.506 4.506 4.506 0.000 0.000 -0.000 3/35937 960.0 4.465 4.465 4.465 0.000 0.000 -0.000 3/35937 970.0 4.424 4.424 4.424 0.000 0.000 -0.000 3/35937 980.0 4.384 4.384 4.384 0.000 0.000 -0.000 3/35937 990.0 4.345 4.345 4.345 0.000 0.000 -0.000 3/35937 1000.0 4.307 4.307 4.307 0.000 0.000 -0.000 3/35937Thermal conductivity related properties were written into "kappa-m111111.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:56:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|