# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/79591521-9e32-4f06-b2aa-4dfd2d6e7430/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 Mg4P6SN12 / I-43m (217) / materials id 6137](https://mdr.nims.go.jp/datasets/53ae6a26-56fb-45e4-92d5-24b5ff871aa2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 21:18:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-43m (217)Number of symmetry operations in supercell: 48------------------------------ primitive cell ------------------------------Lattice vectors: a -4.148819030000000 4.148819030000000 4.148819030000000 b 4.148819030000000 -4.148819030000000 4.148819030000000 c 4.148819030000000 4.148819030000000 -4.148819030000000Atomic positions (fractional): *1 N 0.00000000000000 0.44013329504092 0.72583937288594 14.007 2 N 0.72583937288594 0.00000000000000 0.44013329504092 14.007 3 N 0.71429392215498 0.27416062711407 0.27416062711407 14.007 4 N 0.44013329504092 0.72583937288594 0.00000000000000 14.007 5 N 0.44013329504092 0.00000000000000 0.72583937288594 14.007 6 N 0.27416062711407 0.71429392215498 0.27416062711407 14.007 7 N 0.55986670495908 0.28570607784502 0.55986670495908 14.007 8 N 0.27416062711406 0.27416062711406 0.71429392215498 14.007 9 N 0.72583937288594 0.44013329504092 0.00000000000000 14.007 10 N 0.28570607784502 0.55986670495908 0.55986670495908 14.007 11 N 0.00000000000000 0.72583937288594 0.44013329504092 14.007 12 N 0.55986670495908 0.55986670495908 0.28570607784502 14.007 *13 Mg 0.65844561897916 0.00000000000000 0.00000000000000 24.305 14 Mg 0.00000000000000 0.00000000000000 0.65844561897916 24.305 15 Mg 0.34155438102084 0.34155438102084 0.34155438102084 24.305 16 Mg 0.00000000000000 0.65844561897916 0.00000000000000 24.305 *17 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 18 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 19 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 20 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 21 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 22 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 *23 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.297638060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.297638060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297638060000001Atomic positions (fractional): *1 N 0.58298633396343 0.14285303892251 0.85714696107749 14.007 > 1 2 N 0.35714696107749 0.08298633396343 0.64285303892251 14.007 > 2 3 N 0.41701366603657 0.85714696107749 0.85714696107749 14.007 > 3 4 N 0.14285303892251 0.85714696107749 0.58298633396343 14.007 > 4 5 N 0.14285303892251 0.58298633396343 0.85714696107749 14.007 > 5 6 N 0.85714696107749 0.41701366603657 0.85714696107749 14.007 > 6 7 N 0.14285303892251 0.41701366603657 0.14285303892251 14.007 > 7 8 N 0.35714696107749 0.35714696107749 0.91701366603657 14.007 > 8 9 N 0.85714696107749 0.14285303892251 0.58298633396343 14.007 > 9 10 N 0.41701366603657 0.14285303892251 0.14285303892251 14.007 > 10 11 N 0.08298633396343 0.35714696107749 0.64285303892251 14.007 > 11 12 N 0.14285303892251 0.14285303892251 0.41701366603657 14.007 > 12 13 N 0.08298633396343 0.64285303892251 0.35714696107749 14.007 > 1 14 N 0.85714696107749 0.58298633396343 0.14285303892251 14.007 > 2 15 N 0.91701366603657 0.35714696107749 0.35714696107749 14.007 > 3 16 N 0.64285303892251 0.35714696107749 0.08298633396343 14.007 > 4 17 N 0.64285303892251 0.08298633396343 0.35714696107749 14.007 > 5 18 N 0.35714696107749 0.91701366603657 0.35714696107749 14.007 > 6 19 N 0.64285303892251 0.91701366603657 0.64285303892251 14.007 > 7 20 N 0.85714696107749 0.85714696107749 0.41701366603657 14.007 > 8 21 N 0.35714696107749 0.64285303892251 0.08298633396343 14.007 > 9 22 N 0.91701366603657 0.64285303892251 0.64285303892251 14.007 > 10 23 N 0.58298633396343 0.85714696107749 0.14285303892251 14.007 > 11 24 N 0.64285303892251 0.64285303892251 0.91701366603657 14.007 > 12 *25 Mg 0.17077719051042 0.82922280948958 0.82922280948958 24.305 > 13 26 Mg 0.32922280948958 0.32922280948958 0.67077719051042 24.305 > 14 27 Mg 0.17077719051042 0.17077719051042 0.17077719051042 24.305 > 15 28 Mg 0.82922280948958 0.17077719051042 0.82922280948958 24.305 > 16 29 Mg 0.67077719051042 0.32922280948958 0.32922280948958 24.305 > 13 30 Mg 0.82922280948958 0.82922280948958 0.17077719051042 24.305 > 14 31 Mg 0.67077719051042 0.67077719051042 0.67077719051042 24.305 > 15 32 Mg 0.32922280948958 0.67077719051042 0.32922280948958 24.305 > 16 *33 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 17 34 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 18 35 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 19 36 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 20 37 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 21 38 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 22 39 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 17 40 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 18 41 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 19 42 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 20 43 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 21 44 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 22 *45 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 23 46 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 23-------------------------------- super cell --------------------------------Lattice vectors: a 8.297638060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.297638060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297638060000001Atomic positions (fractional): *1 N 0.58298633396343 0.14285303892251 0.85714696107749 14.007 > 1 2 N 0.35714696107749 0.08298633396343 0.64285303892251 14.007 > 2 3 N 0.41701366603657 0.85714696107749 0.85714696107749 14.007 > 3 4 N 0.14285303892251 0.85714696107749 0.58298633396343 14.007 > 4 5 N 0.14285303892251 0.58298633396343 0.85714696107749 14.007 > 5 6 N 0.85714696107749 0.41701366603657 0.85714696107749 14.007 > 6 7 N 0.14285303892251 0.41701366603657 0.14285303892251 14.007 > 7 8 N 0.35714696107749 0.35714696107749 0.91701366603657 14.007 > 8 9 N 0.85714696107749 0.14285303892251 0.58298633396343 14.007 > 9 10 N 0.41701366603657 0.14285303892251 0.14285303892251 14.007 > 10 11 N 0.08298633396343 0.35714696107749 0.64285303892251 14.007 > 11 12 N 0.14285303892251 0.14285303892251 0.41701366603657 14.007 > 12 13 N 0.08298633396343 0.64285303892251 0.35714696107749 14.007 > 1 14 N 0.85714696107749 0.58298633396343 0.14285303892251 14.007 > 2 15 N 0.91701366603657 0.35714696107749 0.35714696107749 14.007 > 3 16 N 0.64285303892251 0.35714696107749 0.08298633396343 14.007 > 4 17 N 0.64285303892251 0.08298633396343 0.35714696107749 14.007 > 5 18 N 0.35714696107749 0.91701366603657 0.35714696107749 14.007 > 6 19 N 0.64285303892251 0.91701366603657 0.64285303892251 14.007 > 7 20 N 0.85714696107749 0.85714696107749 0.41701366603657 14.007 > 8 21 N 0.35714696107749 0.64285303892251 0.08298633396343 14.007 > 9 22 N 0.91701366603657 0.64285303892251 0.64285303892251 14.007 > 10 23 N 0.58298633396343 0.85714696107749 0.14285303892251 14.007 > 11 24 N 0.64285303892251 0.64285303892251 0.91701366603657 14.007 > 12 *25 Mg 0.17077719051042 0.82922280948958 0.82922280948958 24.305 > 13 26 Mg 0.32922280948958 0.32922280948958 0.67077719051042 24.305 > 14 27 Mg 0.17077719051042 0.17077719051042 0.17077719051042 24.305 > 15 28 Mg 0.82922280948958 0.17077719051042 0.82922280948958 24.305 > 16 29 Mg 0.67077719051042 0.32922280948958 0.32922280948958 24.305 > 13 30 Mg 0.82922280948958 0.82922280948958 0.17077719051042 24.305 > 14 31 Mg 0.67077719051042 0.67077719051042 0.67077719051042 24.305 > 15 32 Mg 0.32922280948958 0.67077719051042 0.32922280948958 24.305 > 16 *33 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 17 34 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 18 35 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 19 36 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 20 37 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 21 38 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 22 39 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 17 40 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 18 41 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 19 42 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 20 43 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 21 44 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 22 *45 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 23 46 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 23----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9458588 0.0000000 0.0000000 0.0000000 3.9458588 0.0000000 0.0000000 0.0000000 3.9458588-------------------------- Born effective charges -------------------------- 1 N -2.0040347 -0.0045970 0.0045970 -0.2001539 -2.6520556 -1.0393133 0.2001539 -1.0393133 -2.6520556 2 N -2.6520556 0.2001539 -1.0393133 0.0045970 -2.0040347 -0.0045970 -1.0393133 -0.2001539 -2.6520556 3 N -2.0040347 -0.0045970 -0.0045970 -0.2001539 -2.6520556 1.0393133 -0.2001539 1.0393133 -2.6520556 4 N -2.6520556 -1.0393133 -0.2001539 -1.0393133 -2.6520556 0.2001539 -0.0045970 0.0045970 -2.0040347 5 N -2.6520556 -0.2001539 -1.0393133 -0.0045970 -2.0040347 0.0045970 -1.0393133 0.2001539 -2.6520556 6 N -2.6520556 -0.2001539 1.0393133 -0.0045970 -2.0040347 -0.0045970 1.0393133 -0.2001539 -2.6520556 7 N -2.6520556 0.2001539 1.0393133 0.0045970 -2.0040347 0.0045970 1.0393133 0.2001539 -2.6520556 8 N -2.6520556 1.0393133 -0.2001539 1.0393133 -2.6520556 -0.2001539 -0.0045970 -0.0045970 -2.0040347 9 N -2.6520556 -1.0393133 0.2001539 -1.0393133 -2.6520556 -0.2001539 0.0045970 -0.0045970 -2.0040347 10 N -2.0040347 0.0045970 0.0045970 0.2001539 -2.6520556 1.0393133 0.2001539 1.0393133 -2.6520556 11 N -2.0040347 0.0045970 -0.0045970 0.2001539 -2.6520556 -1.0393133 -0.2001539 -1.0393133 -2.6520556 12 N -2.6520556 1.0393133 0.2001539 1.0393133 -2.6520556 0.2001539 0.0045970 0.0045970 -2.0040347 13 Mg 2.0061579 -0.0368881 -0.0368881 -0.0368881 2.0061579 0.0368881 -0.0368881 0.0368881 2.0061579 14 Mg 2.0061579 0.0368881 -0.0368881 0.0368881 2.0061579 -0.0368881 -0.0368881 -0.0368881 2.0061579 15 Mg 2.0061579 0.0368881 0.0368881 0.0368881 2.0061579 0.0368881 0.0368881 0.0368881 2.0061579 16 Mg 2.0061579 -0.0368881 0.0368881 -0.0368881 2.0061579 -0.0368881 0.0368881 -0.0368881 2.0061579 17 P 4.2210690 -0.0000000 0.0000000 0.0000000 3.5979747 0.5527279 -0.0000000 -0.5527279 3.5979747 18 P 4.2210690 -0.0000000 0.0000000 0.0000000 3.5979747 -0.5527279 -0.0000000 0.5527279 3.5979747 19 P 3.5979747 0.5527279 0.0000000 -0.5527279 3.5979747 0.0000000 -0.0000000 0.0000000 4.2210690 20 P 3.5979747 -0.0000000 -0.5527279 0.0000000 4.2210690 0.0000000 0.5527279 0.0000000 3.5979747 21 P 3.5979747 -0.0000000 0.5527279 0.0000000 4.2210690 0.0000000 -0.5527279 0.0000000 3.5979747 22 P 3.5979747 -0.5527279 0.0000000 0.5527279 3.5979747 0.0000000 -0.0000000 0.0000000 4.2210690 23 S -1.6260846 -0.0000000 0.0000000 0.0000000 -1.6260846 0.0000000 -0.0000000 0.0000000 -1.6260846----------------------------------------------------------------------------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: 138/138Permutation basis: 5613/5613Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 235Number of blocks in projector: 235Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 140Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 95Use standard eigh solver.Tree of FC basis block matrices:- (235, 224), data: False|-- (95, 89), data: True|-- (140, 135), data: True-----Solver_atoms: 1 -- 46 / 46Time (Solver_compr_matrix_reshape): 0.001Solver_block: 100 / 160 - Time: 0.054Solver_block: 160 / 160 - Time: 0.037Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.094--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 138/138Permutation basis: 5613/5613Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 235Number of blocks in projector: 235Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 140Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 95Use standard eigh solver.Tree of FC basis block matrices:- (235, 224), data: False|-- (95, 89), data: True|-- (140, 135), 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 2026-01-07 21:18:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 21:18:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-43m (217)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.148819030000000 4.148819030000000 4.148819030000000 b 4.148819030000000 -4.148819030000000 4.148819030000000 c 4.148819030000000 4.148819030000000 -4.148819030000000Atomic positions (fractional): 1 N 0.00000000000000 0.44013329504092 0.72583937288594 14.007 2 N 0.72583937288594 0.00000000000000 0.44013329504092 14.007 3 N 0.71429392215498 0.27416062711407 0.27416062711407 14.007 4 N 0.44013329504092 0.72583937288594 0.00000000000000 14.007 5 N 0.44013329504092 0.00000000000000 0.72583937288594 14.007 6 N 0.27416062711407 0.71429392215498 0.27416062711407 14.007 7 N 0.55986670495908 0.28570607784502 0.55986670495908 14.007 8 N 0.27416062711406 0.27416062711406 0.71429392215498 14.007 9 N 0.72583937288594 0.44013329504092 0.00000000000000 14.007 10 N 0.28570607784502 0.55986670495908 0.55986670495908 14.007 11 N 0.00000000000000 0.72583937288594 0.44013329504092 14.007 12 N 0.55986670495908 0.55986670495908 0.28570607784502 14.007 13 Mg 0.65844561897916 0.00000000000000 0.00000000000000 24.305 14 Mg 0.00000000000000 0.00000000000000 0.65844561897916 24.305 15 Mg 0.34155438102084 0.34155438102084 0.34155438102084 24.305 16 Mg 0.00000000000000 0.65844561897916 0.00000000000000 24.305 17 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 18 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 19 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 20 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 21 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 22 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 23 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 8.297638060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.297638060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297638060000001Atomic positions (fractional): 1 N 0.58298633396343 0.14285303892251 0.85714696107749 14.007 > 1 2 N 0.35714696107749 0.08298633396343 0.64285303892251 14.007 > 2 3 N 0.41701366603657 0.85714696107749 0.85714696107749 14.007 > 3 4 N 0.14285303892251 0.85714696107749 0.58298633396343 14.007 > 4 5 N 0.14285303892251 0.58298633396343 0.85714696107749 14.007 > 5 6 N 0.85714696107749 0.41701366603657 0.85714696107749 14.007 > 6 7 N 0.14285303892251 0.41701366603657 0.14285303892251 14.007 > 7 8 N 0.35714696107749 0.35714696107749 0.91701366603657 14.007 > 8 9 N 0.85714696107749 0.14285303892251 0.58298633396343 14.007 > 9 10 N 0.41701366603657 0.14285303892251 0.14285303892251 14.007 > 10 11 N 0.08298633396343 0.35714696107749 0.64285303892251 14.007 > 11 12 N 0.14285303892251 0.14285303892251 0.41701366603657 14.007 > 12 13 N 0.08298633396343 0.64285303892251 0.35714696107749 14.007 > 1 14 N 0.85714696107749 0.58298633396343 0.14285303892251 14.007 > 2 15 N 0.91701366603657 0.35714696107749 0.35714696107749 14.007 > 3 16 N 0.64285303892251 0.35714696107749 0.08298633396343 14.007 > 4 17 N 0.64285303892251 0.08298633396343 0.35714696107749 14.007 > 5 18 N 0.35714696107749 0.91701366603657 0.35714696107749 14.007 > 6 19 N 0.64285303892251 0.91701366603657 0.64285303892251 14.007 > 7 20 N 0.85714696107749 0.85714696107749 0.41701366603657 14.007 > 8 21 N 0.35714696107749 0.64285303892251 0.08298633396343 14.007 > 9 22 N 0.91701366603657 0.64285303892251 0.64285303892251 14.007 > 10 23 N 0.58298633396343 0.85714696107749 0.14285303892251 14.007 > 11 24 N 0.64285303892251 0.64285303892251 0.91701366603657 14.007 > 12 25 Mg 0.17077719051042 0.82922280948958 0.82922280948958 24.305 > 25 26 Mg 0.32922280948958 0.32922280948958 0.67077719051042 24.305 > 26 27 Mg 0.17077719051042 0.17077719051042 0.17077719051042 24.305 > 27 28 Mg 0.82922280948958 0.17077719051042 0.82922280948958 24.305 > 28 29 Mg 0.67077719051042 0.32922280948958 0.32922280948958 24.305 > 25 30 Mg 0.82922280948958 0.82922280948958 0.17077719051042 24.305 > 26 31 Mg 0.67077719051042 0.67077719051042 0.67077719051042 24.305 > 27 32 Mg 0.32922280948958 0.67077719051042 0.32922280948958 24.305 > 28 33 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 33 34 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 34 35 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 35 36 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 36 37 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 37 38 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 38 39 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 33 40 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 34 41 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 35 42 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 36 43 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 37 44 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 38 45 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 45 46 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 45----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.9458588 0.0000000 0.0000000 0.0000000 3.9458588 0.0000000 0.0000000 0.0000000 3.9458588-------------------------- Born effective charges -------------------------- 1 N -2.0040347 -0.0045970 0.0045970 -0.2001539 -2.6520556 -1.0393133 0.2001539 -1.0393133 -2.6520556 2 N -2.6520556 0.2001539 -1.0393133 0.0045970 -2.0040347 -0.0045970 -1.0393133 -0.2001539 -2.6520556 3 N -2.0040347 -0.0045970 -0.0045970 -0.2001539 -2.6520556 1.0393133 -0.2001539 1.0393133 -2.6520556 4 N -2.6520556 -1.0393133 -0.2001539 -1.0393133 -2.6520556 0.2001539 -0.0045970 0.0045970 -2.0040347 5 N -2.6520556 -0.2001539 -1.0393133 -0.0045970 -2.0040347 0.0045970 -1.0393133 0.2001539 -2.6520556 6 N -2.6520556 -0.2001539 1.0393133 -0.0045970 -2.0040347 -0.0045970 1.0393133 -0.2001539 -2.6520556 7 N -2.6520556 0.2001539 1.0393133 0.0045970 -2.0040347 0.0045970 1.0393133 0.2001539 -2.6520556 8 N -2.6520556 1.0393133 -0.2001539 1.0393133 -2.6520556 -0.2001539 -0.0045970 -0.0045970 -2.0040347 9 N -2.6520556 -1.0393133 0.2001539 -1.0393133 -2.6520556 -0.2001539 0.0045970 -0.0045970 -2.0040347 10 N -2.0040347 0.0045970 0.0045970 0.2001539 -2.6520556 1.0393133 0.2001539 1.0393133 -2.6520556 11 N -2.0040347 0.0045970 -0.0045970 0.2001539 -2.6520556 -1.0393133 -0.2001539 -1.0393133 -2.6520556 12 N -2.6520556 1.0393133 0.2001539 1.0393133 -2.6520556 0.2001539 0.0045970 0.0045970 -2.0040347 13 Mg 2.0061579 -0.0368881 -0.0368881 -0.0368881 2.0061579 0.0368881 -0.0368881 0.0368881 2.0061579 14 Mg 2.0061579 0.0368881 -0.0368881 0.0368881 2.0061579 -0.0368881 -0.0368881 -0.0368881 2.0061579 15 Mg 2.0061579 0.0368881 0.0368881 0.0368881 2.0061579 0.0368881 0.0368881 0.0368881 2.0061579 16 Mg 2.0061579 -0.0368881 0.0368881 -0.0368881 2.0061579 -0.0368881 0.0368881 -0.0368881 2.0061579 17 P 4.2210690 -0.0000000 0.0000000 0.0000000 3.5979747 0.5527279 -0.0000000 -0.5527279 3.5979747 18 P 4.2210690 -0.0000000 0.0000000 0.0000000 3.5979747 -0.5527279 -0.0000000 0.5527279 3.5979747 19 P 3.5979747 0.5527279 0.0000000 -0.5527279 3.5979747 0.0000000 -0.0000000 0.0000000 4.2210690 20 P 3.5979747 -0.0000000 -0.5527279 0.0000000 4.2210690 0.0000000 0.5527279 0.0000000 3.5979747 21 P 3.5979747 -0.0000000 0.5527279 0.0000000 4.2210690 0.0000000 -0.5527279 0.0000000 3.5979747 22 P 3.5979747 -0.5527279 0.0000000 0.5527279 3.5979747 0.0000000 -0.0000000 0.0000000 4.2210690 23 S -1.6260846 -0.0000000 0.0000000 0.0000000 -1.6260846 0.0000000 -0.0000000 0.0000000 -1.6260846----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 45, 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: 0.00000096 (xyz) 0.00000096 (xyz) 0.00000096 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (zx) 0.00000001 (zx) 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 2026-01-07 21:18:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 21:18:56]-------------------------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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-43m (217)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.148819030000000 4.148819030000000 4.148819030000000 b 4.148819030000000 -4.148819030000000 4.148819030000000 c 4.148819030000000 4.148819030000000 -4.148819030000000Atomic positions (fractional): 1 N 0.00000000000000 0.44013329504092 0.72583937288594 14.007 2 N 0.72583937288594 0.00000000000000 0.44013329504092 14.007 3 N 0.71429392215498 0.27416062711407 0.27416062711407 14.007 4 N 0.44013329504092 0.72583937288594 0.00000000000000 14.007 5 N 0.44013329504092 0.00000000000000 0.72583937288594 14.007 6 N 0.27416062711407 0.71429392215498 0.27416062711407 14.007 7 N 0.55986670495908 0.28570607784502 0.55986670495908 14.007 8 N 0.27416062711406 0.27416062711406 0.71429392215498 14.007 9 N 0.72583937288594 0.44013329504092 0.00000000000000 14.007 10 N 0.28570607784502 0.55986670495908 0.55986670495908 14.007 11 N 0.00000000000000 0.72583937288594 0.44013329504092 14.007 12 N 0.55986670495908 0.55986670495908 0.28570607784502 14.007 13 Mg 0.65844561897916 0.00000000000000 0.00000000000000 24.305 14 Mg 0.00000000000000 0.00000000000000 0.65844561897916 24.305 15 Mg 0.34155438102084 0.34155438102084 0.34155438102084 24.305 16 Mg 0.00000000000000 0.65844561897916 0.00000000000000 24.305 17 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 18 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 19 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 20 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 21 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 22 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 23 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 8.297638060000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.297638060000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.297638060000001Atomic positions (fractional): 1 N 0.58298633396343 0.14285303892251 0.85714696107749 14.007 > 1 2 N 0.35714696107749 0.08298633396343 0.64285303892251 14.007 > 2 3 N 0.41701366603657 0.85714696107749 0.85714696107749 14.007 > 3 4 N 0.14285303892251 0.85714696107749 0.58298633396343 14.007 > 4 5 N 0.14285303892251 0.58298633396343 0.85714696107749 14.007 > 5 6 N 0.85714696107749 0.41701366603657 0.85714696107749 14.007 > 6 7 N 0.14285303892251 0.41701366603657 0.14285303892251 14.007 > 7 8 N 0.35714696107749 0.35714696107749 0.91701366603657 14.007 > 8 9 N 0.85714696107749 0.14285303892251 0.58298633396343 14.007 > 9 10 N 0.41701366603657 0.14285303892251 0.14285303892251 14.007 > 10 11 N 0.08298633396343 0.35714696107749 0.64285303892251 14.007 > 11 12 N 0.14285303892251 0.14285303892251 0.41701366603657 14.007 > 12 13 N 0.08298633396343 0.64285303892251 0.35714696107749 14.007 > 1 14 N 0.85714696107749 0.58298633396343 0.14285303892251 14.007 > 2 15 N 0.91701366603657 0.35714696107749 0.35714696107749 14.007 > 3 16 N 0.64285303892251 0.35714696107749 0.08298633396343 14.007 > 4 17 N 0.64285303892251 0.08298633396343 0.35714696107749 14.007 > 5 18 N 0.35714696107749 0.91701366603657 0.35714696107749 14.007 > 6 19 N 0.64285303892251 0.91701366603657 0.64285303892251 14.007 > 7 20 N 0.85714696107749 0.85714696107749 0.41701366603657 14.007 > 8 21 N 0.35714696107749 0.64285303892251 0.08298633396343 14.007 > 9 22 N 0.91701366603657 0.64285303892251 0.64285303892251 14.007 > 10 23 N 0.58298633396343 0.85714696107749 0.14285303892251 14.007 > 11 24 N 0.64285303892251 0.64285303892251 0.91701366603657 14.007 > 12 25 Mg 0.17077719051042 0.82922280948958 0.82922280948958 24.305 > 25 26 Mg 0.32922280948958 0.32922280948958 0.67077719051042 24.305 > 26 27 Mg 0.17077719051042 0.17077719051042 0.17077719051042 24.305 > 27 28 Mg 0.82922280948958 0.17077719051042 0.82922280948958 24.305 > 28 29 Mg 0.67077719051042 0.32922280948958 0.32922280948958 24.305 > 25 30 Mg 0.82922280948958 0.82922280948958 0.17077719051042 24.305 > 26 31 Mg 0.67077719051042 0.67077719051042 0.67077719051042 24.305 > 27 32 Mg 0.32922280948958 0.67077719051042 0.32922280948958 24.305 > 28 33 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 33 34 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 34 35 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 35 36 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 36 37 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 37 38 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 38 39 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 33 40 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 34 41 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 35 42 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 36 43 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 37 44 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 38 45 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 45 46 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 45----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.9458588 0.0000000 0.0000000 0.0000000 3.9458588 0.0000000 0.0000000 0.0000000 3.9458588-------------------------- Born effective charges -------------------------- 1 N -2.0040347 -0.0045970 0.0045970 -0.2001539 -2.6520556 -1.0393133 0.2001539 -1.0393133 -2.6520556 2 N -2.6520556 0.2001539 -1.0393133 0.0045970 -2.0040347 -0.0045970 -1.0393133 -0.2001539 -2.6520556 3 N -2.0040347 -0.0045970 -0.0045970 -0.2001539 -2.6520556 1.0393133 -0.2001539 1.0393133 -2.6520556 4 N -2.6520556 -1.0393133 -0.2001539 -1.0393133 -2.6520556 0.2001539 -0.0045970 0.0045970 -2.0040347 5 N -2.6520556 -0.2001539 -1.0393133 -0.0045970 -2.0040347 0.0045970 -1.0393133 0.2001539 -2.6520556 6 N -2.6520556 -0.2001539 1.0393133 -0.0045970 -2.0040347 -0.0045970 1.0393133 -0.2001539 -2.6520556 7 N -2.6520556 0.2001539 1.0393133 0.0045970 -2.0040347 0.0045970 1.0393133 0.2001539 -2.6520556 8 N -2.6520556 1.0393133 -0.2001539 1.0393133 -2.6520556 -0.2001539 -0.0045970 -0.0045970 -2.0040347 9 N -2.6520556 -1.0393133 0.2001539 -1.0393133 -2.6520556 -0.2001539 0.0045970 -0.0045970 -2.0040347 10 N -2.0040347 0.0045970 0.0045970 0.2001539 -2.6520556 1.0393133 0.2001539 1.0393133 -2.6520556 11 N -2.0040347 0.0045970 -0.0045970 0.2001539 -2.6520556 -1.0393133 -0.2001539 -1.0393133 -2.6520556 12 N -2.6520556 1.0393133 0.2001539 1.0393133 -2.6520556 0.2001539 0.0045970 0.0045970 -2.0040347 13 Mg 2.0061579 -0.0368881 -0.0368881 -0.0368881 2.0061579 0.0368881 -0.0368881 0.0368881 2.0061579 14 Mg 2.0061579 0.0368881 -0.0368881 0.0368881 2.0061579 -0.0368881 -0.0368881 -0.0368881 2.0061579 15 Mg 2.0061579 0.0368881 0.0368881 0.0368881 2.0061579 0.0368881 0.0368881 0.0368881 2.0061579 16 Mg 2.0061579 -0.0368881 0.0368881 -0.0368881 2.0061579 -0.0368881 0.0368881 -0.0368881 2.0061579 17 P 4.2210690 -0.0000000 0.0000000 0.0000000 3.5979747 0.5527279 -0.0000000 -0.5527279 3.5979747 18 P 4.2210690 -0.0000000 0.0000000 0.0000000 3.5979747 -0.5527279 -0.0000000 0.5527279 3.5979747 19 P 3.5979747 0.5527279 0.0000000 -0.5527279 3.5979747 0.0000000 -0.0000000 0.0000000 4.2210690 20 P 3.5979747 -0.0000000 -0.5527279 0.0000000 4.2210690 0.0000000 0.5527279 0.0000000 3.5979747 21 P 3.5979747 -0.0000000 0.5527279 0.0000000 4.2210690 0.0000000 -0.5527279 0.0000000 3.5979747 22 P 3.5979747 -0.5527279 0.0000000 0.5527279 3.5979747 0.0000000 -0.0000000 0.0000000 4.2210690 23 S -1.6260846 -0.0000000 0.0000000 0.0000000 -1.6260846 0.0000000 -0.0000000 0.0000000 -1.6260846----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000096 (xyz) 0.00000096 (xyz) 0.00000096 (xzy)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 ... [ 9 9 9 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 321, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/35) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.949 ( -0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 -0.000 0.000) 0.000 5.486 ( -0.000 -0.000 0.000) 0.000 5.486 ( 0.000 -0.000 0.000) 0.000 6.054 ( -0.000 -0.000 0.000) 0.000 6.054 ( -0.000 -0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 8.383 ( -0.000 0.000 0.000) 0.000 8.383 ( 0.000 0.000 0.000) 0.000 8.517 ( 0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 8.667 ( -0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.163 ( 0.000 -0.000 0.000) 0.000 9.163 ( -0.000 -0.000 0.000) 0.000 9.163 ( -0.000 -0.000 0.000) 0.000 10.179 ( -0.000 0.000 0.000) 0.000 10.179 ( 0.000 -0.000 0.000) 0.000 10.179 ( -0.000 0.000 0.000) 0.000 11.498 ( -0.000 -0.000 0.000) 0.000 11.498 ( 0.000 -0.000 0.000) 0.000 11.498 ( 0.000 0.000 0.000) 0.000 11.654 ( 0.000 -0.000 0.000) 0.000 11.654 ( -0.000 -0.000 0.000) 0.000 12.439 ( 0.000 0.000 0.000) 0.000 12.998 ( 0.000 -0.000 0.000) 0.000 12.998 ( 0.000 0.000 0.000) 0.000 12.998 ( -0.000 -0.000 0.000) 0.000 15.469 ( 0.000 0.000 0.000) 0.000 15.469 ( 0.000 0.000 0.000) 0.000 15.469 ( 0.000 -0.000 0.000) 0.000 16.476 ( 0.000 -0.000 0.000) 0.000 16.476 ( -0.000 -0.000 -0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 17.575 ( 0.000 -0.000 0.000) 0.000 17.575 ( -0.000 -0.000 0.000) 0.000 17.575 ( 0.000 0.000 0.000) 0.000 19.413 ( -0.000 0.000 0.000) 0.000 19.413 ( -0.000 -0.000 0.000) 0.000 20.911 ( -0.000 0.000 0.000) 0.000 21.599 ( 0.000 -0.000 0.000) 0.000 21.599 ( 0.000 0.000 0.000) 0.000 21.599 ( 0.000 -0.000 0.000) 0.000 22.342 ( -0.000 0.000 0.000) 0.000 22.342 ( 0.000 -0.000 0.000) 0.000 25.046 ( -0.000 0.000 0.000) 0.000 25.046 ( 0.000 -0.000 0.000) 0.000 25.046 ( 0.000 -0.000 0.000) 0.000 26.344 ( -0.000 0.000 0.000) 0.000 26.344 ( 0.000 0.000 0.000) 0.000 26.344 ( 0.000 -0.000 0.000) 0.000 29.313 ( -0.000 -0.000 0.000) 0.000 30.788 ( -0.000 -0.000 0.000) 0.000 30.788 ( 0.000 -0.000 0.000) 0.000 30.788 ( 0.000 -0.000 0.000) 0.000 31.249 ( 0.000 -0.000 0.000) 0.000 31.249 ( -0.000 -0.000 0.000) 0.000 31.249 ( -0.000 -0.000 0.000) 0.000 33.517 ( -0.000 -0.000 0.000) 0.000 33.517 ( 0.000 -0.000 0.000) 0.000 34.322 ( -0.000 -0.000 0.000) 0.000 34.322 ( -0.000 -0.000 0.000) 0.000 34.322 ( -0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/35) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -0.000 35.344 35.344) 49.983 1.026 ( -0.000 37.443 37.443) 52.952 1.749 ( -0.000 64.713 64.713) 91.518 4.903 ( 0.000 -3.250 -3.250) 4.597 4.935 ( 0.000 -1.863 -1.863) 2.635 4.987 ( -0.000 3.639 3.639) 5.146 5.409 ( 0.000 -8.713 -8.713) 12.323 5.513 ( -0.000 0.502 0.502) 0.710 5.516 ( -0.000 1.776 1.776) 2.512 6.060 ( -0.000 0.715 0.715) 1.011 6.114 ( -0.000 4.961 4.961) 7.015 6.247 ( -0.000 1.238 1.238) 1.751 7.961 ( 0.000 -20.020 -20.020) 28.312 8.230 ( 0.000 -10.629 -10.629) 15.032 8.315 ( 0.000 -4.699 -4.699) 6.645 8.574 ( 0.000 -6.240 -6.240) 8.825 8.644 ( 0.000 -1.161 -1.161) 1.642 9.078 ( 0.000 -0.048 -0.048) 0.068 9.199 ( -0.000 1.433 1.433) 2.026 9.260 ( -0.000 5.854 5.854) 8.279 9.341 ( -0.000 9.350 9.350) 13.223 9.351 ( -0.000 29.223 29.223) 41.328 10.136 ( 0.000 -2.859 -2.859) 4.043 10.163 ( 0.000 -1.188 -1.188) 1.680 10.626 ( 0.000 -4.763 -4.763) 6.737 11.306 ( 0.000 -9.428 -9.428) 13.334 11.437 ( 0.000 -4.374 -4.374) 6.185 11.496 ( -0.000 1.092 1.092) 1.544 11.769 ( -0.000 3.896 3.896) 5.510 11.782 ( -0.000 8.152 8.152) 11.528 12.350 ( 0.000 -5.968 -5.968) 8.440 13.032 ( -0.000 2.411 2.411) 3.410 13.037 ( -0.000 3.262 3.262) 4.613 13.236 ( -0.000 6.276 6.276) 8.876 15.212 ( 0.000 -16.176 -16.176) 22.876 15.272 ( 0.000 -12.541 -12.541) 17.736 15.440 ( 0.000 -2.069 -2.069) 2.926 16.604 ( -0.000 6.423 6.423) 9.084 16.621 ( -0.000 7.128 7.128) 10.081 17.047 ( 0.000 -2.793 -2.793) 3.950 17.483 ( 0.000 -5.633 -5.633) 7.966 17.597 ( -0.000 0.571 0.571) 0.808 18.205 ( 0.000 -4.085 -4.085) 5.778 19.386 ( 0.000 -1.727 -1.727) 2.443 19.468 ( -0.000 3.670 3.670) 5.190 20.929 ( -0.000 1.316 1.316) 1.861 21.543 ( 0.000 -3.324 -3.324) 4.701 21.603 ( -0.000 0.221 0.221) 0.312 21.676 ( -0.000 5.603 5.603) 7.924 22.401 ( -0.000 4.289 4.289) 6.065 22.517 ( -0.000 11.634 11.634) 16.453 24.949 ( 0.000 -6.495 -6.495) 9.185 24.999 ( 0.000 -3.342 -3.342) 4.727 25.494 ( 0.000 -6.811 -6.811) 9.632 26.263 ( 0.000 -5.933 -5.933) 8.391 26.420 ( -0.000 5.640 5.640) 7.976 26.927 ( -0.000 8.215 8.215) 11.618 29.370 ( -0.000 4.173 4.173) 5.902 30.751 ( 0.000 -2.709 -2.709) 3.831 30.760 ( 0.000 -1.938 -1.938) 2.741 31.254 ( -0.000 0.392 0.392) 0.555 31.265 ( -0.000 1.092 1.092) 1.545 31.267 ( -0.000 1.249 1.249) 1.766 33.476 ( 0.000 -2.779 -2.779) 3.929 33.539 ( -0.000 1.529 1.529) 2.163 34.310 ( 0.000 -0.850 -0.850) 1.203 34.327 ( -0.000 0.419 0.419) 0.592 34.342 ( -0.000 0.905 0.905) 1.280 34.655 ( -0.000 0.140 0.140) 0.199======================= Grid point 2 (3/35) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.880 ( -0.000 33.148 33.148) 46.879 1.977 ( -0.000 32.877 32.877) 46.496 3.449 ( -0.000 61.786 61.786) 87.379 4.734 ( 0.000 -11.150 -11.150) 15.769 4.833 ( 0.000 -5.768 -5.768) 8.157 5.139 ( 0.000 -7.520 -7.520) 10.635 5.161 ( -0.000 9.001 9.001) 12.729 5.458 ( 0.000 -4.708 -4.708) 6.658 5.544 ( 0.000 -0.179 -0.179) 0.253 6.103 ( -0.000 2.404 2.404) 3.399 6.314 ( -0.000 8.633 8.633) 12.208 6.396 ( -0.000 10.092 10.092) 14.273 7.533 ( 0.000 -11.629 -11.629) 16.446 7.886 ( 0.000 -13.631 -13.631) 19.277 8.162 ( 0.000 -6.034 -6.034) 8.533 8.367 ( 0.000 -8.826 -8.826) 12.481 8.584 ( 0.000 -4.094 -4.094) 5.790 9.047 ( 0.000 -3.497 -3.497) 4.946 9.169 ( 0.000 -4.789 -4.789) 6.773 9.423 ( -0.000 6.107 6.107) 8.636 9.620 ( -0.000 10.170 10.170) 14.383 10.023 ( -0.000 1.590 1.590) 2.248 10.117 ( 0.000 -2.180 -2.180) 3.083 10.146 ( -0.000 22.049 22.049) 31.182 10.464 ( 0.000 -6.235 -6.235) 8.817 11.069 ( 0.000 -7.710 -7.710) 10.903 11.282 ( 0.000 -6.783 -6.783) 9.593 11.574 ( -0.000 4.596 4.596) 6.499 11.807 ( 0.000 -0.978 -0.978) 1.383 12.053 ( -0.000 11.897 11.897) 16.825 12.162 ( 0.000 -7.289 -7.289) 10.309 13.117 ( -0.000 3.761 3.761) 5.318 13.180 ( -0.000 7.154 7.154) 10.117 13.446 ( -0.000 9.038 9.038) 12.781 14.723 ( 0.000 -19.092 -19.092) 27.000 14.895 ( 0.000 -14.504 -14.504) 20.511 15.370 ( 0.000 -2.827 -2.827) 3.998 16.620 ( 0.000 -5.702 -5.702) 8.064 16.650 ( 0.000 -7.285 -7.285) 10.303 17.108 ( -0.000 7.314 7.314) 10.344 17.403 ( -0.000 1.703 1.703) 2.408 17.546 ( 0.000 -4.879 -4.879) 6.901 18.104 ( 0.000 -2.547 -2.547) 3.602 19.341 ( 0.000 -1.373 -1.373) 1.942 19.582 ( -0.000 4.354 4.354) 6.157 20.975 ( -0.000 1.905 1.905) 2.694 21.455 ( 0.000 -2.992 -2.992) 4.231 21.606 ( 0.000 -0.085 -0.085) 0.120 21.883 ( -0.000 9.367 9.367) 13.247 22.560 ( -0.000 7.178 7.178) 10.151 22.887 ( -0.000 14.881 14.881) 21.045 24.748 ( 0.000 -7.733 -7.733) 10.936 24.887 ( 0.000 -4.463 -4.463) 6.312 25.260 ( 0.000 -9.868 -9.868) 13.955 26.038 ( 0.000 -10.516 -10.516) 14.872 26.615 ( -0.000 8.062 8.062) 11.401 27.183 ( -0.000 10.078 10.078) 14.252 29.529 ( -0.000 7.421 7.421) 10.495 30.649 ( 0.000 -4.832 -4.832) 6.833 30.696 ( 0.000 -2.637 -2.637) 3.729 31.268 ( -0.000 0.623 0.623) 0.882 31.299 ( -0.000 1.344 1.344) 1.901 31.307 ( -0.000 1.567 1.567) 2.216 33.387 ( 0.000 -3.518 -3.518) 4.976 33.592 ( -0.000 2.263 2.263) 3.200 34.278 ( 0.000 -1.442 -1.442) 2.039 34.331 ( 0.000 -2.036 -2.036) 2.879 34.343 ( -0.000 0.714 0.714) 1.010 34.692 ( -0.000 2.656 2.656) 3.757======================= Grid point 3 (4/35) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.721 ( -0.000 29.307 29.307) 41.446 2.725 ( -0.000 21.260 21.260) 30.066 4.390 ( 0.000 -9.640 -9.640) 13.634 4.616 ( 0.000 -10.786 -10.786) 15.254 4.950 ( -0.000 23.780 23.780) 33.630 5.139 ( -0.000 30.787 30.787) 43.540 5.277 ( 0.000 -7.990 -7.990) 11.300 5.411 ( -0.000 7.688 7.688) 10.872 5.513 ( 0.000 -1.346 -1.346) 1.903 6.195 ( -0.000 5.468 5.468) 7.733 6.544 ( -0.000 8.282 8.282) 11.712 6.717 ( -0.000 12.112 12.112) 17.128 7.279 ( 0.000 -10.591 -10.591) 14.978 7.623 ( 0.000 -2.460 -2.460) 3.479 8.028 ( 0.000 -3.696 -3.696) 5.227 8.122 ( 0.000 -8.893 -8.893) 12.577 8.399 ( 0.000 -9.758 -9.758) 13.800 8.738 ( 0.000 -21.516 -21.516) 30.428 8.991 ( 0.000 -7.036 -7.036) 9.951 9.579 ( -0.000 5.326 5.326) 7.532 9.834 ( -0.000 5.473 5.473) 7.740 9.970 ( 0.000 -1.739 -1.739) 2.459 10.055 ( 0.000 -2.149 -2.149) 3.039 10.363 ( 0.000 -0.727 -0.727) 1.029 10.728 ( -0.000 16.404 16.404) 23.198 10.912 ( 0.000 -3.974 -3.974) 5.620 11.104 ( 0.000 -5.700 -5.700) 8.061 11.717 ( -0.000 5.334 5.334) 7.544 11.740 ( 0.000 -3.374 -3.374) 4.772 11.995 ( 0.000 -4.744 -4.744) 6.709 12.415 ( -0.000 14.823 14.823) 20.962 13.228 ( -0.000 4.661 4.661) 6.591 13.389 ( -0.000 7.759 7.759) 10.973 13.704 ( -0.000 9.886 9.886) 13.981 14.226 ( 0.000 -17.725 -17.725) 25.067 14.528 ( 0.000 -12.603 -12.603) 17.824 15.313 ( 0.000 -0.852 -0.852) 1.205 16.302 ( 0.000 -15.994 -15.994) 22.619 16.417 ( 0.000 -7.860 -7.860) 11.116 17.277 ( -0.000 0.289 0.289) 0.409 17.409 ( 0.000 -0.349 -0.349) 0.494 17.520 ( -0.000 5.042 5.042) 7.130 18.071 ( 0.000 -0.394 -0.394) 0.558 19.318 ( 0.000 -0.398 -0.398) 0.562 19.684 ( -0.000 3.090 3.090) 4.369 21.023 ( -0.000 1.556 1.556) 2.200 21.389 ( 0.000 -1.936 -1.936) 2.737 21.600 ( 0.000 -0.341 -0.341) 0.482 22.143 ( -0.000 9.236 9.236) 13.061 22.755 ( -0.000 6.677 6.677) 9.443 23.263 ( -0.000 12.369 12.369) 17.493 24.564 ( 0.000 -5.570 -5.570) 7.877 24.790 ( 0.000 -2.257 -2.257) 3.192 25.000 ( 0.000 -8.946 -8.946) 12.651 25.728 ( 0.000 -11.876 -11.876) 16.796 26.815 ( -0.000 6.378 6.378) 9.020 27.432 ( -0.000 7.911 7.911) 11.187 29.753 ( -0.000 9.038 9.038) 12.781 30.495 ( 0.000 -6.539 -6.539) 9.248 30.630 ( 0.000 -2.139 -2.139) 3.025 31.285 ( -0.000 0.564 0.564) 0.798 31.331 ( -0.000 0.980 0.980) 1.386 31.345 ( -0.000 1.184 1.184) 1.675 33.302 ( 0.000 -2.696 -2.696) 3.813 33.651 ( -0.000 1.973 1.973) 2.791 34.238 ( 0.000 -1.462 -1.462) 2.068 34.253 ( 0.000 -3.200 -3.200) 4.525 34.363 ( -0.000 0.702 0.702) 0.993 34.776 ( -0.000 3.077 3.077) 4.352======================= Grid point 4 (5/35) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.043 ( -0.000 3.612 3.612) 5.109 3.406 ( -0.000 19.529 19.529) 27.619 4.267 ( 0.000 -13.188 -13.188) 18.651 4.357 ( -0.000 5.560 5.560) 7.863 4.885 ( 0.000 -7.971 -7.971) 11.272 5.135 ( 0.000 -1.495 -1.495) 2.114 5.468 ( 0.000 -0.416 -0.416) 0.589 5.542 ( -0.000 1.210 1.210) 1.711 6.433 ( -0.000 10.646 10.646) 15.055 6.433 ( -0.000 39.407 39.407) 55.729 6.741 ( -0.000 8.934 8.934) 12.635 6.941 ( 0.000 -12.219 -12.219) 17.280 6.970 ( -0.000 5.589 5.589) 7.904 7.758 ( -0.000 10.072 10.072) 14.243 7.778 ( 0.000 -23.342 -23.342) 33.010 7.968 ( 0.000 -5.231 -5.231) 7.397 8.085 ( 0.000 -12.801 -12.801) 18.103 8.128 ( 0.000 -9.254 -9.254) 13.088 8.811 ( 0.000 -4.957 -4.957) 7.010 9.688 ( -0.000 2.340 2.340) 3.310 9.930 ( -0.000 2.211 2.211) 3.126 9.942 ( 0.000 -0.439 -0.439) 0.620 10.004 ( 0.000 -1.679 -1.679) 2.374 10.385 ( -0.000 1.134 1.134) 1.603 10.848 ( 0.000 -1.007 -1.007) 1.425 10.918 ( 0.000 -0.876 -0.876) 1.238 11.083 ( -0.000 3.513 3.513) 4.967 11.663 ( 0.000 -1.771 -1.771) 2.505 11.823 ( -0.000 2.134 2.134) 3.018 11.913 ( 0.000 -1.458 -1.458) 2.062 12.766 ( -0.000 8.625 8.625) 12.197 13.388 ( -0.000 7.680 7.680) 10.861 13.553 ( -0.000 3.638 3.638) 5.144 13.791 ( 0.000 -13.802 -13.802) 19.519 13.961 ( -0.000 9.206 9.206) 13.019 14.225 ( 0.000 -10.017 -10.017) 14.167 15.339 ( -0.000 2.167 2.167) 3.065 15.918 ( 0.000 -10.047 -10.047) 14.208 16.254 ( 0.000 -3.520 -3.520) 4.979 17.173 ( 0.000 -3.118 -3.118) 4.410 17.501 ( -0.000 2.702 2.702) 3.821 17.620 ( -0.000 2.015 2.015) 2.849 18.065 ( 0.000 -0.115 -0.115) 0.163 19.314 ( 0.000 -0.007 -0.007) 0.011 19.741 ( -0.000 1.094 1.094) 1.548 21.052 ( -0.000 0.582 0.582) 0.823 21.354 ( 0.000 -0.670 -0.670) 0.948 21.592 ( 0.000 -0.183 -0.183) 0.258 22.332 ( -0.000 4.037 4.037) 5.709 22.884 ( -0.000 2.583 2.583) 3.652 23.507 ( -0.000 5.091 5.091) 7.200 24.464 ( 0.000 -1.827 -1.827) 2.584 24.774 ( -0.000 0.530 0.530) 0.749 24.816 ( 0.000 -4.072 -4.072) 5.759 25.462 ( 0.000 -6.373 -6.373) 9.013 26.936 ( -0.000 2.381 2.381) 3.367 27.583 ( -0.000 3.008 3.008) 4.254 29.987 ( -0.000 7.416 7.416) 10.488 30.311 ( 0.000 -6.387 -6.387) 9.032 30.589 ( 0.000 -0.818 -0.818) 1.156 31.296 ( -0.000 0.225 0.225) 0.319 31.350 ( -0.000 0.350 0.350) 0.494 31.367 ( -0.000 0.437 0.437) 0.618 33.251 ( 0.000 -1.004 -1.004) 1.419 33.689 ( -0.000 0.799 0.799) 1.130 34.186 ( 0.000 -1.429 -1.429) 2.021 34.208 ( 0.000 -0.650 -0.650) 0.919 34.377 ( -0.000 0.296 0.296) 0.419 34.836 ( -0.000 1.243 1.243) 1.757======================= Grid point 10 (6/35) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.673 ( 18.118 18.118 41.209) 48.525 1.704 ( 18.912 18.912 42.705) 50.389 3.001 ( 37.702 37.702 69.569) 87.651 4.824 ( -0.549 -0.549 -8.146) 8.183 4.917 ( -3.314 -3.314 -2.559) 5.341 5.039 ( 2.278 2.278 4.410) 5.461 5.177 ( -8.724 -8.724 -12.436) 17.518 5.522 ( -1.289 -1.289 -0.165) 1.831 5.524 ( -0.475 -0.475 -0.742) 1.000 6.128 ( 2.385 2.385 4.604) 5.707 6.196 ( 1.532 1.532 10.036) 10.267 6.358 ( 8.787 8.787 6.385) 13.972 7.612 ( -6.766 -6.766 -19.149) 21.407 8.022 ( -7.180 -7.180 -14.254) 17.501 8.144 ( -9.916 -9.916 -6.274) 15.363 8.500 ( -4.891 -4.891 -5.193) 8.650 8.556 ( -3.749 -3.749 -3.414) 6.306 9.051 ( -4.224 -4.224 0.611) 6.005 9.287 ( 2.041 2.041 1.734) 3.367 9.324 ( 3.132 3.132 2.827) 5.254 9.536 ( 6.257 6.257 11.655) 14.634 9.926 ( 20.604 20.604 27.926) 40.359 10.091 ( -2.786 -2.786 -1.980) 4.410 10.106 ( -2.569 -2.569 -1.507) 3.933 10.527 ( 0.321 0.321 -10.326) 10.336 11.128 ( -3.666 -3.666 -12.517) 13.548 11.272 ( -7.923 -7.923 -3.719) 11.806 11.571 ( 10.704 10.704 -8.319) 17.273 11.867 ( -1.715 -1.715 10.300) 10.581 11.925 ( -2.154 -2.154 16.973) 17.245 12.217 ( -3.899 -3.899 -8.849) 10.426 13.107 ( 3.058 3.058 5.112) 6.695 13.111 ( 3.499 3.499 5.223) 7.194 13.387 ( 4.700 4.700 10.310) 12.266 14.914 ( -5.934 -5.934 -23.266) 24.733 14.935 ( -4.923 -4.923 -24.098) 25.083 15.402 ( -8.879 -8.879 4.415) 13.311 16.661 ( 0.108 0.108 -6.106) 6.108 16.776 ( 4.259 4.259 7.541) 9.651 16.946 ( -10.283 -10.283 1.304) 14.601 17.390 ( 1.034 1.034 -8.673) 8.796 17.555 ( -5.862 -5.862 4.946) 9.653 18.209 ( 16.473 16.473 -15.092) 27.758 19.222 ( 5.438 5.438 -16.805) 18.481 19.644 ( -10.693 -10.693 23.431) 27.887 20.962 ( 1.469 1.469 1.925) 2.832 21.460 ( 2.078 2.078 -8.673) 9.157 21.657 ( -5.650 -5.650 8.465) 11.641 21.781 ( 2.339 2.339 10.497) 11.005 22.548 ( 9.117 9.117 5.293) 13.937 22.748 ( 3.180 3.180 19.706) 20.213 24.822 ( -2.487 -2.487 -11.339) 11.872 24.878 ( -1.290 -1.290 -8.517) 8.710 25.364 ( -6.459 -6.459 -7.198) 11.630 26.222 ( -6.827 -6.827 -2.767) 10.043 26.374 ( -6.041 -6.041 6.232) 10.575 27.172 ( 18.536 18.536 5.147) 26.714 29.478 ( 3.746 3.746 7.833) 9.456 30.693 ( -2.565 -2.565 -3.872) 5.306 30.704 ( -2.238 -2.238 -3.235) 4.525 31.263 ( 0.020 0.020 0.847) 0.848 31.292 ( 0.970 0.970 1.610) 2.116 31.294 ( 0.981 0.981 1.650) 2.156 33.419 ( 2.046 2.046 -8.279) 8.770 33.566 ( -1.284 -1.284 5.014) 5.333 34.276 ( -2.538 -2.538 -0.845) 3.687 34.343 ( 1.616 1.616 -1.297) 2.628 34.382 ( 1.462 1.462 2.117) 2.959 34.646 ( -2.326 -2.326 2.185) 3.949======================= Grid point 11 (7/35) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.458 ( 11.864 21.294 35.493) 43.058 2.530 ( 12.528 20.320 36.991) 44.024 4.376 ( 7.679 25.530 35.680) 44.540 4.630 ( 10.364 2.908 2.009) 10.950 4.764 ( 1.509 -1.568 -2.270) 3.144 5.005 ( -1.843 -2.625 0.588) 3.261 5.216 ( -8.857 8.542 5.058) 13.304 5.423 ( 1.087 -8.343 -1.025) 8.476 5.510 ( -4.781 -1.794 -0.237) 5.112 6.224 ( 8.970 1.531 5.816) 10.799 6.411 ( -1.505 9.040 8.836) 12.731 6.625 ( 9.661 11.980 11.223) 19.047 7.361 ( -2.374 -3.104 -7.923) 8.834 7.691 ( -2.753 -12.057 -12.180) 17.358 7.953 ( -14.388 -4.559 -7.073) 16.668 8.291 ( -0.902 -12.262 -5.905) 13.639 8.444 ( -8.242 -5.789 -6.890) 12.203 8.941 ( -4.457 -9.814 -6.109) 12.390 9.173 ( 9.418 -11.201 -7.725) 16.547 9.453 ( -6.561 7.301 3.049) 10.279 9.762 ( 2.218 5.878 7.980) 10.156 10.010 ( 0.311 -2.960 -1.905) 3.534 10.055 ( -3.299 -1.377 -1.248) 3.787 10.386 ( 0.607 -1.698 -6.868) 7.101 10.564 ( 14.451 21.202 19.619) 32.299 10.937 ( -1.922 -2.377 -8.427) 8.964 11.119 ( -7.732 -5.307 -5.944) 11.103 11.587 ( 7.658 11.984 -11.011) 17.986 11.902 ( -1.230 -11.772 8.752) 14.720 12.050 ( -2.087 -4.665 -4.767) 6.989 12.238 ( -3.231 7.323 22.068) 23.474 13.216 ( 5.259 2.888 5.623) 8.223 13.285 ( 0.668 7.740 7.500) 10.798 13.615 ( 4.822 8.062 10.330) 13.963 14.457 ( 3.649 -11.666 -22.871) 25.932 14.594 ( -4.123 -0.700 -22.910) 23.288 15.334 ( -7.805 -9.420 4.876) 13.169 16.452 ( -3.626 -7.481 -15.559) 17.641 16.598 ( 1.864 -19.670 -7.307) 21.066 17.015 ( -18.511 8.264 1.478) 20.326 17.411 ( 7.730 8.508 -1.755) 11.629 17.544 ( -3.263 -4.904 5.206) 7.862 18.205 ( 19.639 6.064 -7.333) 21.823 19.131 ( 0.485 16.514 -19.285) 25.394 19.784 ( -7.233 -15.237 23.577) 28.989 21.012 ( 1.948 2.147 1.630) 3.326 21.382 ( 1.245 2.492 -7.501) 8.001 21.666 ( -3.348 -9.747 9.266) 13.859 22.014 ( -1.422 6.824 13.319) 15.033 22.738 ( 8.754 5.617 7.284) 12.698 23.086 ( -2.572 8.511 16.763) 18.975 24.627 ( -0.006 -3.160 -10.023) 10.510 24.770 ( -1.245 1.578 -7.459) 7.725 25.142 ( -1.077 -9.114 -8.843) 12.744 25.966 ( 3.580 -18.516 -5.339) 19.600 26.486 ( -23.964 6.705 4.465) 25.282 27.487 ( 23.900 17.421 4.560) 29.925 29.669 ( 3.003 6.285 10.164) 12.322 30.574 ( -0.997 -5.738 -5.121) 7.755 30.633 ( -3.210 -1.708 -3.300) 4.910 31.276 ( -0.417 0.096 0.929) 1.022 31.326 ( 0.976 0.927 1.361) 1.914 31.332 ( 0.548 1.265 1.418) 1.978 33.328 ( 3.448 2.278 -8.963) 9.870 33.632 ( -1.947 -1.006 6.536) 6.894 34.224 ( -4.097 -2.857 -1.339) 5.171 34.323 ( 2.404 -1.370 -2.644) 3.827 34.401 ( 4.167 -1.633 1.943) 4.879 34.686 ( -6.016 2.166 3.489) 7.285======================= Grid point 12 (8/35) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.055 ( 11.982 9.608 15.213) 21.618 3.229 ( 10.685 16.068 33.173) 38.377 4.304 ( -0.989 -0.399 -0.677) 1.263 4.476 ( -0.495 -12.022 -13.099) 17.786 4.903 ( -4.690 -2.317 -3.250) 6.159 5.154 ( -1.489 -4.647 -10.782) 11.835 5.437 ( -6.990 -0.114 4.502) 8.315 5.495 ( -8.353 -3.912 7.320) 11.775 5.927 ( 12.578 41.095 51.098) 66.769 6.365 ( 9.859 8.152 8.017) 15.097 6.632 ( 1.320 11.234 3.232) 11.764 6.915 ( 7.570 9.101 7.213) 13.862 7.172 ( 2.717 -16.386 -3.846) 17.049 7.559 ( -4.344 8.574 -1.156) 9.681 7.836 ( -15.494 -2.868 -4.233) 16.315 8.057 ( -4.181 -13.008 -3.055) 14.001 8.203 ( -8.077 -12.775 -9.507) 17.856 8.513 ( 7.719 -26.697 -18.696) 33.494 8.902 ( 3.714 -6.742 -10.444) 12.974 9.575 ( -10.163 4.277 2.803) 11.377 9.889 ( -0.127 2.834 3.119) 4.216 9.972 ( 2.051 0.278 -1.285) 2.437 10.020 ( -0.893 -2.017 -1.027) 2.433 10.342 ( -2.478 1.584 -0.432) 2.972 10.828 ( -2.088 1.737 -4.391) 5.163 10.905 ( 0.706 -0.457 -0.728) 1.113 11.070 ( 6.338 8.347 3.714) 11.119 11.607 ( 2.354 11.030 -8.647) 14.212 11.792 ( -1.167 -4.509 -5.559) 7.252 12.007 ( -3.647 -10.046 10.484) 14.971 12.655 ( 0.963 8.313 21.137) 22.733 13.334 ( 3.801 3.822 5.838) 7.946 13.477 ( -1.349 5.630 6.294) 8.552 13.856 ( 5.371 10.195 5.453) 12.749 14.026 ( 7.577 -10.368 -17.411) 21.634 14.311 ( 0.551 -0.664 -17.804) 17.825 15.312 ( -4.660 -3.270 5.335) 7.802 16.065 ( -1.393 -11.457 -18.641) 21.925 16.312 ( -4.819 -10.875 -3.863) 12.506 17.063 ( -18.101 -2.021 0.424) 18.219 17.482 ( 6.743 6.007 -1.748) 9.199 17.596 ( -0.305 2.811 2.491) 3.769 18.190 ( 17.916 1.799 -2.663) 18.202 19.121 ( -0.902 19.796 -19.343) 27.692 19.869 ( -4.989 -17.294 21.590) 28.109 21.056 ( 2.586 1.722 0.758) 3.198 21.328 ( 0.373 3.336 -6.246) 7.091 21.657 ( -2.777 -10.175 9.546) 14.225 22.273 ( -0.031 4.946 11.559) 12.573 22.867 ( 2.201 0.802 4.939) 5.466 23.372 ( -7.013 5.845 10.132) 13.638 24.498 ( 2.848 0.394 -6.059) 6.706 24.738 ( 2.143 5.547 -4.348) 7.366 24.919 ( 1.614 -7.025 -6.943) 10.008 25.650 ( 3.519 -17.325 -3.653) 18.052 26.616 ( -28.431 6.191 1.135) 29.120 27.730 ( 27.640 12.879 0.362) 30.496 29.902 ( 2.157 6.942 10.497) 12.769 30.408 ( -0.198 -7.548 -6.065) 9.685 30.577 ( -3.330 -0.781 -2.313) 4.129 31.288 ( -0.788 -0.048 0.728) 1.074 31.351 ( 0.910 0.566 0.746) 1.306 31.361 ( 0.390 0.832 0.754) 1.189 33.254 ( 3.636 3.852 -7.825) 9.450 33.700 ( -0.927 -2.585 6.688) 7.230 34.172 ( -5.765 -1.972 -1.188) 6.208 34.252 ( 3.006 -4.193 -0.889) 5.236 34.409 ( 3.356 -0.569 1.216) 3.615 34.762 ( -6.425 2.610 2.040) 7.228======================= Grid point 13 (9/35) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.179 ( 13.565 -2.450 2.450) 14.001 3.690 ( 10.987 -8.245 8.245) 16.020 4.171 ( -1.195 0.408 -0.408) 1.327 4.411 ( 0.358 -1.149 1.149) 1.663 4.797 ( -4.390 -0.947 0.947) 4.589 5.041 ( -3.850 5.476 -5.476) 8.648 5.451 ( -4.461 -2.406 2.406) 5.610 5.524 ( -11.238 -7.008 7.008) 14.984 6.569 ( 8.009 3.376 -3.376) 9.324 6.632 ( 2.471 6.087 -6.087) 8.956 6.806 ( 2.253 4.089 -4.089) 6.206 7.027 ( 3.119 -8.207 8.207) 12.018 7.088 ( 6.942 -4.374 4.374) 9.298 7.547 ( 4.412 -1.624 1.624) 4.975 7.766 ( -9.266 6.287 -6.287) 12.842 7.895 ( -9.538 -9.133 9.133) 16.057 7.954 ( -8.319 -7.032 7.032) 12.965 8.165 ( 8.234 0.353 -0.353) 8.249 8.768 ( 1.954 2.733 -2.733) 4.331 9.625 ( -11.723 0.076 -0.076) 11.723 9.946 ( 0.792 0.991 -0.991) 1.610 9.956 ( 0.938 1.100 -1.100) 1.817 9.990 ( 0.306 -1.011 1.011) 1.463 10.360 ( -3.536 0.604 -0.604) 3.638 10.811 ( -1.747 1.909 -1.909) 3.215 10.861 ( -4.003 1.159 -1.159) 4.325 11.182 ( 11.484 2.731 -2.731) 12.116 11.647 ( 0.231 1.067 -1.067) 1.526 11.696 ( -0.756 10.591 -10.591) 14.997 12.014 ( -4.937 -12.236 12.236) 17.995 12.884 ( 2.945 -5.909 5.909) 8.860 13.453 ( -3.424 -1.089 1.089) 3.754 13.569 ( -2.318 -1.461 1.461) 3.106 13.737 ( 14.524 5.916 -5.916) 16.761 14.082 ( 5.124 2.321 -2.321) 6.085 14.096 ( 3.257 6.612 -6.612) 9.902 15.356 ( -1.582 -1.714 1.714) 2.895 15.815 ( -2.854 2.372 -2.372) 4.404 16.209 ( -5.995 -2.906 2.906) 7.268 17.040 ( -15.824 -3.541 3.541) 16.597 17.516 ( 4.226 4.516 -4.516) 7.659 17.635 ( 0.299 1.819 -1.819) 2.590 18.184 ( 17.030 1.119 -1.119) 17.104 19.126 ( -1.095 19.524 -19.524) 27.633 19.898 ( -4.240 -19.287 19.287) 27.603 21.073 ( 2.939 0.471 -0.471) 3.014 21.308 ( -0.030 4.851 -4.851) 6.860 21.652 ( -2.638 -9.944 9.944) 14.309 22.396 ( 2.421 -3.405 3.405) 5.390 22.899 ( -2.862 -2.234 2.234) 4.263 23.483 ( -9.626 -1.656 1.656) 9.907 24.466 ( 5.482 3.263 -3.263) 7.165 24.767 ( 4.108 7.327 -7.327) 11.147 24.811 ( 2.639 -1.724 1.724) 3.593 25.488 ( 2.574 -7.470 7.470) 10.873 26.667 ( -29.689 2.887 -2.887) 29.969 27.821 ( 29.071 6.272 -6.272) 30.394 30.071 ( 1.738 -1.760 1.760) 3.035 30.266 ( 0.169 -0.843 0.843) 1.203 30.555 ( -3.363 0.749 -0.749) 3.526 31.293 ( -0.936 -0.374 0.374) 1.075 31.360 ( 0.899 -0.046 0.046) 0.901 31.372 ( 0.342 0.084 -0.084) 0.362 33.227 ( 3.665 5.915 -5.915) 9.133 33.730 ( -0.146 -5.107 5.107) 7.224 34.150 ( -6.995 -0.275 0.275) 7.006 34.214 ( 3.208 -2.114 2.114) 4.385 34.414 ( 3.026 -0.644 0.644) 3.160 34.795 ( -6.352 0.476 -0.476) 6.387======================= Grid point 21 (10/35) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.059 ( 14.694 14.694 25.786) 33.117 3.226 ( 14.864 14.864 34.889) 40.732 4.327 ( -4.925 -4.925 -5.961) 9.167 4.482 ( -1.562 -1.562 -15.074) 15.235 5.006 ( -5.954 -5.954 2.340) 8.739 5.094 ( -3.921 -3.921 -7.058) 8.975 5.378 ( -1.446 -1.446 3.805) 4.320 5.455 ( -8.284 -8.284 9.163) 14.874 5.738 ( 26.378 26.378 49.534) 62.010 6.443 ( 9.500 9.500 5.025) 14.345 6.501 ( 5.840 5.840 3.061) 8.807 6.911 ( 11.144 11.144 8.610) 17.958 7.332 ( 0.158 0.158 4.823) 4.828 7.503 ( -7.353 -7.353 -4.723) 11.421 7.679 ( -7.889 -7.889 -7.970) 13.712 8.118 ( -11.801 -11.801 -5.657) 17.622 8.228 ( -10.687 -10.687 -6.346) 16.392 8.749 ( -6.658 -6.658 -12.532) 15.675 9.101 ( -6.568 -6.568 -13.027) 15.999 9.370 ( -1.153 -1.153 -0.658) 1.758 9.869 ( 1.158 1.158 4.278) 4.581 9.973 ( -0.073 -0.073 -2.297) 2.300 10.034 ( -0.940 -0.940 -0.143) 1.337 10.311 ( -1.197 -1.197 -1.539) 2.287 10.792 ( 1.150 1.150 -4.576) 4.856 10.947 ( -5.149 -5.149 -5.995) 9.432 11.021 ( 14.902 14.902 9.594) 23.156 11.545 ( 7.825 7.825 -9.534) 14.607 11.824 ( -4.291 -4.291 -7.958) 10.008 12.054 ( -8.286 -8.286 10.604) 15.803 12.599 ( 5.246 5.246 26.867) 27.872 13.362 ( 1.567 1.567 5.372) 5.811 13.402 ( 4.048 4.048 7.013) 9.053 13.824 ( 8.735 8.735 6.030) 13.746 14.219 ( 2.002 2.002 -23.508) 23.678 14.255 ( 2.128 2.128 -18.098) 18.347 15.303 ( -7.620 -7.620 7.155) 12.935 16.134 ( -5.729 -5.729 -22.109) 23.547 16.390 ( -11.986 -11.986 -8.755) 19.078 16.906 ( -9.340 -9.340 8.974) 15.969 17.511 ( 8.135 8.135 -2.087) 11.692 17.546 ( 0.542 0.542 -0.906) 1.186 18.349 ( 13.235 13.235 -5.150) 19.412 18.935 ( 8.812 8.812 -18.443) 22.259 19.960 ( -12.394 -12.394 22.237) 28.314 21.064 ( 3.031 3.031 0.902) 4.380 21.305 ( 1.885 1.885 -7.056) 7.543 21.721 ( -9.040 -9.040 11.318) 17.074 22.227 ( 2.892 2.892 16.339) 16.843 22.898 ( 2.482 2.482 3.127) 4.702 23.257 ( -2.404 -2.404 13.197) 13.628 24.516 ( 2.961 2.961 -7.875) 8.919 24.712 ( 4.331 4.331 -4.488) 7.593 24.985 ( -3.153 -3.153 -8.976) 10.022 25.905 ( -8.300 -8.300 -3.103) 12.141 26.258 ( -10.726 -10.726 1.200) 15.216 27.840 ( 23.108 23.108 -0.736) 32.688 29.868 ( 4.709 4.709 11.332) 13.144 30.478 ( -3.891 -3.891 -5.171) 7.552 30.540 ( -2.831 -2.831 -3.259) 5.163 31.282 ( -0.546 -0.546 0.939) 1.216 31.355 ( 0.824 0.824 0.913) 1.480 31.356 ( 0.818 0.818 0.874) 1.450 33.252 ( 5.249 5.249 -10.422) 12.795 33.714 ( -2.073 -2.073 9.209) 9.664 34.142 ( -5.208 -5.208 -1.415) 7.501 34.318 ( 0.902 0.902 -1.569) 2.022 34.454 ( 0.476 0.476 0.355) 0.761 34.666 ( -3.370 -3.370 4.168) 6.331======================= Grid point 22 (11/35) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.421 ( 18.457 2.329 8.117) 20.297 3.802 ( 9.245 12.665 24.529) 29.113 4.218 ( 0.459 -9.399 -13.625) 16.559 4.390 ( -0.997 6.964 10.785) 12.877 4.804 ( -4.565 -12.166 -8.794) 15.690 4.954 ( -8.159 -1.719 -6.849) 10.790 5.407 ( -8.121 -4.319 7.928) 12.143 5.468 ( -12.632 -10.666 10.030) 19.338 6.495 ( 11.122 18.458 1.239) 21.585 6.619 ( 10.343 8.420 3.849) 13.881 6.751 ( 5.994 13.055 9.174) 17.045 7.085 ( 7.187 1.823 11.309) 13.523 7.323 ( 8.347 -11.535 7.297) 15.999 7.520 ( -3.067 7.047 0.733) 7.720 7.610 ( -9.753 3.149 4.777) 11.307 7.904 ( -13.246 -14.665 2.474) 19.916 7.995 ( -12.386 -14.548 -1.020) 19.133 8.398 ( 8.010 -15.133 -13.951) 22.086 8.784 ( -1.881 -3.842 -12.321) 13.043 9.397 ( -13.469 4.397 -2.114) 14.325 9.921 ( -0.283 1.046 2.180) 2.435 9.957 ( 0.530 1.089 -2.248) 2.554 9.997 ( -0.742 -0.281 -2.596) 2.715 10.321 ( -2.737 -1.837 3.870) 5.084 10.767 ( -0.426 1.877 -1.736) 2.592 10.823 ( -2.499 -1.956 -4.300) 5.345 11.267 ( 13.380 10.292 -0.407) 16.885 11.558 ( 3.784 8.974 -5.021) 10.958 11.668 ( -1.018 -1.739 -8.117) 8.363 12.073 ( -9.566 -11.512 12.182) 19.299 12.981 ( 5.257 0.853 18.822) 19.561 13.395 ( -5.074 -1.809 1.029) 5.484 13.543 ( -0.660 1.136 6.989) 7.112 13.908 ( 15.991 4.514 -15.047) 22.416 14.013 ( 6.987 10.820 -8.247) 15.293 14.145 ( 6.539 5.751 -9.420) 12.829 15.348 ( -1.800 -1.153 7.717) 8.007 15.771 ( -5.515 -3.865 -17.301) 18.565 16.182 ( -9.648 -8.857 0.331) 13.101 16.912 ( -17.983 -12.338 12.536) 25.155 17.523 ( 7.942 5.718 -6.217) 11.593 17.583 ( 2.705 7.735 -5.442) 9.837 18.416 ( 19.644 4.568 -2.397) 20.311 18.864 ( 0.634 16.351 -18.361) 24.595 20.048 ( -9.992 -16.093 19.354) 27.081 21.109 ( 4.528 2.298 0.007) 5.078 21.249 ( 0.432 3.526 -6.197) 7.143 21.737 ( -7.579 -11.517 11.962) 18.253 22.473 ( 4.077 -0.121 14.027) 14.608 22.886 ( -4.750 -4.166 -0.743) 6.362 23.357 ( -11.102 -3.584 7.351) 13.789 24.506 ( 8.848 6.316 -4.289) 11.686 24.713 ( 5.539 8.693 -10.904) 15.005 24.882 ( 1.902 -1.933 0.520) 2.761 25.708 ( 3.916 -16.228 4.568) 17.307 26.221 ( -26.877 2.508 -2.224) 27.085 28.052 ( 26.503 16.935 -8.491) 32.578 30.079 ( 3.275 3.939 9.968) 11.207 30.331 ( -0.772 -6.818 -4.724) 8.331 30.487 ( -5.021 0.156 -2.096) 5.443 31.286 ( -0.977 -0.659 0.809) 1.429 31.370 ( 0.869 0.340 0.236) 0.962 31.374 ( 0.507 0.528 0.176) 0.753 33.202 ( 6.187 7.306 -9.305) 13.351 33.802 ( -0.179 -4.548 9.200) 10.264 34.062 ( -8.364 -3.402 -0.899) 9.074 34.305 ( 3.771 -2.613 1.793) 4.925 34.445 ( 0.166 -0.301 -0.602) 0.693 34.692 ( -6.855 -0.669 2.289) 7.258======================= Grid point 31 (12/35) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.758 ( -1.919 -1.919 -17.834) 18.039 3.758 ( 11.250 11.250 8.504) 18.039 4.405 ( -2.569 -2.569 2.569) 4.450 4.521 ( -3.637 -3.637 -4.429) 6.787 4.521 ( 1.741 1.741 6.325) 6.787 4.823 ( -5.125 -5.125 5.125) 8.877 5.432 ( -11.344 -11.344 9.011) 18.400 5.432 ( -9.788 -9.788 12.122) 18.400 6.552 ( 13.256 13.256 -13.256) 22.960 6.762 ( 2.516 2.516 -9.531) 10.174 6.762 ( 7.193 7.193 -0.178) 10.174 7.329 ( -6.274 -6.274 -2.344) 9.178 7.329 ( -0.529 -0.529 9.147) 9.178 7.476 ( -0.570 -0.570 0.570) 0.987 7.732 ( -2.672 -2.672 2.672) 4.629 7.867 ( -12.731 -12.731 9.519) 20.366 7.867 ( -10.590 -10.590 13.802) 20.366 8.485 ( -3.588 -3.588 -15.764) 16.560 8.485 ( 9.313 9.313 10.038) 16.560 9.282 ( -0.919 -0.919 0.919) 1.591 9.946 ( 1.893 1.893 -2.258) 3.502 9.946 ( 2.136 2.136 -1.771) 3.502 9.950 ( -2.464 -2.464 2.464) 4.268 10.340 ( -4.404 -4.404 4.404) 7.628 10.764 ( 0.279 0.279 -1.798) 1.841 10.764 ( 1.292 1.292 0.228) 1.841 11.359 ( 9.084 9.084 -9.084) 15.733 11.577 ( 2.488 2.488 -6.097) 7.040 11.577 ( 4.894 4.894 -1.285) 7.040 12.089 ( -11.868 -11.868 11.868) 20.557 13.252 ( -8.527 -8.527 -4.947) 13.035 13.252 ( 0.456 0.456 13.019) 13.035 13.599 ( -4.931 -4.931 4.931) 8.540 13.945 ( 12.607 12.607 -16.213) 24.099 13.945 ( 15.011 15.011 -11.405) 24.099 14.165 ( 7.516 7.516 -7.516) 13.017 15.497 ( -4.790 -4.790 -9.301) 11.506 15.497 ( 4.604 4.604 9.487) 11.506 16.112 ( -7.017 -7.017 7.017) 12.154 16.881 ( -18.218 -18.218 18.218) 31.554 17.547 ( 7.165 7.165 -9.078) 13.604 17.547 ( 8.440 8.440 -6.527) 13.604 18.640 ( 5.354 5.354 -19.203) 20.642 18.640 ( 14.587 14.587 -0.737) 20.642 20.111 ( -14.830 -14.830 14.830) 25.686 21.175 ( 1.507 1.507 -5.959) 6.329 21.175 ( 4.475 4.475 -0.023) 6.329 21.767 ( -11.000 -11.000 11.000) 19.052 22.723 ( -8.683 -8.683 -6.082) 13.703 22.723 ( 1.160 1.160 13.605) 13.703 23.324 ( -8.799 -8.799 8.799) 15.241 24.603 ( 5.807 5.807 -13.446) 15.756 24.603 ( 10.900 10.900 -3.261) 15.756 24.923 ( 0.652 0.652 -0.652) 1.130 25.888 ( -12.148 -12.148 -4.244) 17.696 25.888 ( -1.220 -1.220 17.612) 17.696 28.177 ( 18.555 18.555 -18.555) 32.138 30.237 ( -3.856 -3.856 -4.282) 6.933 30.237 ( 1.569 1.569 6.568) 6.933 30.426 ( -0.931 -0.931 0.931) 1.613 31.285 ( -0.913 -0.913 0.913) 1.581 31.378 ( 0.318 0.318 -0.386) 0.593 31.378 ( 0.363 0.363 -0.296) 0.593 33.180 ( 8.247 8.247 -8.247) 14.284 33.931 ( -7.277 -7.277 -1.216) 10.363 33.931 ( -1.615 -1.615 10.108) 10.363 34.391 ( -2.201 -2.201 -3.288) 4.528 34.391 ( 1.458 1.458 4.031) 4.528 34.662 ( -3.455 -3.455 3.455) 5.984======================= Grid point 102 (13/35) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.323 ( 26.875 26.875 26.875) 46.548 2.323 ( 26.875 26.875 26.875) 46.548 4.122 ( 39.280 39.280 39.280) 68.035 4.841 ( -1.997 -1.997 -1.997) 3.459 4.841 ( -1.997 -1.997 -1.997) 3.459 4.880 ( -5.716 -5.716 -5.716) 9.901 5.059 ( 0.513 0.513 0.513) 0.889 5.469 ( -3.512 -3.512 -3.512) 6.082 5.469 ( -3.512 -3.512 -3.512) 6.082 6.289 ( 7.070 7.070 7.070) 12.246 6.289 ( 7.070 7.070 7.070) 12.246 6.633 ( 11.604 11.604 11.604) 20.098 7.392 ( -7.816 -7.816 -7.816) 13.538 7.827 ( -9.968 -9.968 -9.968) 17.266 7.827 ( -9.968 -9.968 -9.968) 17.266 8.375 ( -7.272 -7.272 -7.272) 12.596 8.375 ( -7.272 -7.272 -7.272) 12.596 8.949 ( -3.975 -3.975 -3.975) 6.885 9.349 ( -0.290 -0.290 -0.290) 0.503 9.349 ( -0.290 -0.290 -0.290) 0.503 9.711 ( 6.203 6.203 6.203) 10.745 10.028 ( -1.920 -1.920 -1.920) 3.325 10.028 ( -1.920 -1.920 -1.920) 3.325 10.458 ( -4.943 -4.943 -4.943) 8.562 10.534 ( 22.286 22.286 22.286) 38.601 11.036 ( -5.952 -5.952 -5.952) 10.308 11.036 ( -5.952 -5.952 -5.952) 10.308 11.809 ( -1.071 -1.071 -1.071) 1.855 11.809 ( -1.071 -1.071 -1.071) 1.855 11.979 ( 13.008 13.008 13.008) 22.530 12.082 ( -5.893 -5.893 -5.893) 10.208 13.224 ( 5.028 5.028 5.028) 8.709 13.224 ( 5.028 5.028 5.028) 8.709 13.577 ( 8.970 8.970 8.970) 15.537 14.708 ( -10.206 -10.206 -10.206) 17.677 14.708 ( -10.206 -10.206 -10.206) 17.677 15.203 ( -4.724 -4.724 -4.724) 8.182 16.596 ( -10.390 -10.390 -10.390) 17.996 16.729 ( -4.801 -4.801 -4.801) 8.316 16.729 ( -4.801 -4.801 -4.801) 8.316 17.478 ( 2.635 2.635 2.635) 4.564 17.478 ( 2.635 2.635 2.635) 4.564 18.476 ( 4.222 4.222 4.222) 7.312 19.391 ( -0.134 -0.134 -0.134) 0.232 19.391 ( -0.134 -0.134 -0.134) 0.232 21.016 ( 2.389 2.389 2.389) 4.137 21.514 ( -1.575 -1.575 -1.575) 2.727 21.514 ( -1.575 -1.575 -1.575) 2.727 21.900 ( 6.774 6.774 6.774) 11.733 22.848 ( 7.834 7.834 7.834) 13.568 22.848 ( 7.834 7.834 7.834) 13.568 24.749 ( -4.386 -4.386 -4.386) 7.596 24.749 ( -4.386 -4.386 -4.386) 7.596 25.226 ( -5.029 -5.029 -5.029) 8.710 26.144 ( -5.190 -5.190 -5.190) 8.989 26.144 ( -5.190 -5.190 -5.190) 8.989 27.633 ( 15.850 15.850 15.850) 27.453 29.620 ( 6.675 6.675 6.675) 11.562 30.617 ( -3.530 -3.530 -3.530) 6.113 30.617 ( -3.530 -3.530 -3.530) 6.113 31.266 ( 0.189 0.189 0.189) 0.327 31.324 ( 1.248 1.248 1.248) 2.161 31.324 ( 1.248 1.248 1.248) 2.161 33.494 ( -0.051 -0.051 -0.051) 0.088 33.494 ( -0.051 -0.051 -0.051) 0.088 34.200 ( -3.092 -3.092 -3.092) 5.355 34.415 ( 1.574 1.574 1.574) 2.726 34.415 ( 1.574 1.574 1.574) 2.726 34.566 ( -2.301 -2.301 -2.301) 3.985======================= Grid point 103 (14/35) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.024 ( 20.608 25.911 25.911) 42.041 3.042 ( 20.685 23.002 23.002) 38.549 4.336 ( -4.257 -8.108 -8.108) 12.232 4.713 ( 6.046 -9.879 -9.879) 15.222 4.781 ( -7.564 -0.780 -0.780) 7.644 5.150 ( -15.841 5.230 5.230) 17.482 5.286 ( -1.319 -8.593 -8.593) 12.223 5.390 ( -8.838 -2.763 -2.763) 9.663 5.572 ( 30.207 43.113 43.113) 68.043 6.440 ( 14.135 6.159 6.159) 16.603 6.560 ( 2.683 10.323 10.323) 14.843 6.953 ( 14.553 11.437 11.437) 21.758 7.255 ( -2.305 -4.127 -4.127) 6.275 7.502 ( -5.340 -8.129 -8.129) 12.675 7.679 ( -16.820 -3.979 -3.979) 17.736 8.086 ( -6.679 -11.442 -11.442) 17.506 8.179 ( -14.056 -9.827 -9.827) 19.767 8.777 ( -0.768 -10.277 -10.277) 14.554 9.135 ( 7.625 -12.162 -12.162) 18.814 9.404 ( -11.648 1.884 1.884) 11.949 9.840 ( 0.756 3.270 3.270) 4.686 10.005 ( 0.996 0.293 0.293) 1.079 10.006 ( -1.326 -0.206 -0.206) 1.358 10.324 ( -3.958 -3.711 -3.711) 6.573 10.865 ( -1.680 -4.137 -4.137) 6.087 10.917 ( -2.391 -2.773 -2.773) 4.593 11.067 ( 12.173 14.191 14.191) 23.472 11.730 ( -0.282 -2.984 -2.984) 4.229 11.780 ( -0.975 -1.079 -1.079) 1.811 11.929 ( -4.965 -4.973 -4.973) 8.610 12.433 ( 7.806 18.267 18.267) 26.987 13.328 ( 4.234 3.037 3.037) 6.031 13.381 ( -0.201 5.515 5.515) 7.803 13.840 ( 9.254 10.166 10.166) 17.098 14.364 ( 7.808 -12.812 -12.812) 19.729 14.482 ( -3.529 -7.831 -7.831) 11.624 15.159 ( -8.128 1.486 1.486) 8.395 16.306 ( -8.506 -9.817 -9.817) 16.282 16.332 ( 2.530 -17.690 -17.690) 25.146 16.739 ( -25.903 -0.471 -0.471) 25.911 17.557 ( 5.619 2.447 2.447) 6.599 17.584 ( 3.738 4.441 4.441) 7.309 18.501 ( 18.983 -0.999 -0.999) 19.035 19.287 ( 1.290 -1.581 -1.581) 2.582 19.548 ( -10.147 4.803 4.803) 12.211 21.080 ( 3.547 2.230 2.230) 4.746 21.412 ( 1.953 -2.983 -2.983) 4.649 21.536 ( -5.304 0.287 0.287) 5.320 22.132 ( 2.817 9.908 9.908) 14.293 22.908 ( 8.450 0.192 0.192) 8.455 23.131 ( -8.136 8.402 8.402) 14.401 24.613 ( 4.623 -2.984 -2.984) 6.260 24.734 ( -3.111 1.569 1.569) 3.821 25.067 ( 2.214 -6.490 -6.490) 9.441 25.821 ( 5.432 -12.648 -12.648) 18.693 26.199 ( -26.497 2.760 2.760) 26.783 28.008 ( 23.339 11.671 11.671) 28.586 29.823 ( 5.070 8.178 8.178) 12.628 30.482 ( -0.964 -5.837 -5.837) 8.311 30.547 ( -5.452 -2.246 -2.246) 6.309 31.271 ( -0.531 0.201 0.201) 0.602 31.354 ( 1.136 0.914 0.914) 1.721 31.357 ( 0.776 1.029 1.029) 1.649 33.405 ( 7.136 -2.848 -2.848) 8.194 33.591 ( -4.492 3.601 3.601) 6.791 34.115 ( -5.930 -3.190 -3.190) 7.451 34.365 ( 7.064 -4.108 -4.108) 9.146 34.437 ( 2.599 0.626 0.626) 2.746 34.601 ( -10.611 3.222 3.222) 11.548======================= Grid point 104 (15/35) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.409 ( 24.476 4.229 4.229) 25.196 3.668 ( 17.606 20.500 20.500) 33.918 4.321 ( -3.211 6.613 6.613) 9.889 4.354 ( 6.590 -15.237 -15.237) 22.534 4.745 ( -8.387 -2.432 -2.432) 9.065 5.033 ( -5.986 -7.690 -7.690) 12.414 5.257 ( -18.146 2.163 2.163) 18.402 5.339 ( -10.729 -0.997 -0.997) 10.821 6.606 ( 12.793 24.098 24.098) 36.402 6.650 ( 12.996 9.517 9.517) 18.709 6.829 ( 5.314 13.946 13.946) 20.426 7.005 ( 5.325 -11.743 -11.743) 17.440 7.182 ( 13.722 3.369 3.369) 14.526 7.557 ( -12.570 8.959 8.959) 17.847 7.602 ( -10.028 -1.808 -1.808) 10.349 7.792 ( -8.251 -10.528 -10.528) 17.022 7.870 ( -13.924 -12.269 -12.269) 22.247 8.391 ( 10.940 -13.702 -13.702) 22.253 8.856 ( 2.713 -6.197 -6.197) 9.174 9.442 ( -15.119 0.819 0.819) 15.163 9.905 ( -2.082 1.883 1.883) 3.380 9.984 ( 0.688 -1.468 -1.468) 2.187 10.025 ( 2.732 0.747 0.747) 2.930 10.282 ( -7.232 -0.118 -0.118) 7.234 10.802 ( -1.817 -0.968 -0.968) 2.275 10.835 ( -3.173 -2.002 -2.002) 4.253 11.345 ( 14.368 5.483 5.483) 16.327 11.667 ( 0.087 -1.378 -1.378) 1.951 11.761 ( -4.055 -0.367 -0.367) 4.088 11.837 ( -5.669 -1.771 -1.771) 6.198 12.847 ( 7.655 9.977 9.977) 16.053 13.382 ( -2.744 1.063 1.063) 3.128 13.489 ( -4.430 2.173 2.173) 5.391 14.079 ( 18.543 -7.012 -7.012) 21.028 14.094 ( 8.838 8.398 8.398) 14.804 14.291 ( 4.547 -6.700 -6.700) 10.511 15.273 ( -2.940 5.761 5.761) 8.661 15.889 ( -1.378 -12.693 -12.693) 18.003 16.111 ( -9.439 -4.103 -4.103) 11.080 16.713 ( -26.685 -0.877 -0.877) 26.714 17.606 ( 5.953 1.061 1.061) 6.139 17.671 ( 3.093 1.733 1.733) 3.946 18.472 ( 22.458 -0.748 -0.748) 22.483 19.271 ( -2.493 -0.086 -0.086) 2.496 19.637 ( -7.989 1.727 1.727) 8.354 21.126 ( 4.939 0.982 0.982) 5.130 21.355 ( 0.231 -1.137 -1.137) 1.625 21.538 ( -4.114 -0.015 -0.015) 4.114 22.374 ( 4.054 6.542 6.542) 10.101 22.861 ( -1.305 -2.633 -2.633) 3.945 23.279 ( -14.508 2.635 2.635) 14.979 24.591 ( 9.452 0.615 0.615) 9.492 24.820 ( 3.009 3.471 3.471) 5.757 24.916 ( 5.053 -3.841 -3.841) 7.419 25.526 ( 3.870 -7.560 -7.560) 11.370 26.258 ( -30.561 1.281 1.281) 30.614 28.230 ( 27.433 4.418 4.418) 28.135 30.037 ( 3.613 6.955 6.955) 10.478 30.315 ( 0.226 -6.000 -6.000) 8.489 30.504 ( -5.737 -0.855 -0.855) 5.863 31.275 ( -0.993 0.082 0.082) 1.000 31.371 ( 1.045 0.338 0.338) 1.149 31.376 ( 0.595 0.389 0.389) 0.810 33.352 ( 7.108 -1.050 -1.050) 7.261 33.670 ( -1.407 1.863 1.863) 2.986 34.044 ( -9.091 -1.697 -1.697) 9.402 34.275 ( 5.754 -1.961 -1.961) 6.387 34.449 ( 2.378 0.209 0.209) 2.396 34.669 ( -10.494 1.398 1.398) 10.679======================= Grid point 109 (16/35) =======================q-point: (-0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( 52.402 -0.000 -0.000) 52.402 1.424 ( 52.402 -0.000 -0.000) 52.402 2.418 ( 87.943 -0.000 -0.000) 87.943 4.859 ( -5.036 0.000 0.000) 5.036 4.974 ( 1.253 -0.000 -0.000) 1.253 4.974 ( 1.253 -0.000 -0.000) 1.253 5.279 ( -18.791 0.000 0.000) 18.791 5.540 ( 2.305 -0.000 -0.000) 2.305 5.540 ( 2.305 -0.000 -0.000) 2.305 6.148 ( -3.752 0.000 0.000) 3.752 6.184 ( 10.890 -0.000 -0.000) 10.890 6.184 ( 10.890 -0.000 -0.000) 10.890 7.702 ( -28.442 0.000 0.000) 28.442 8.144 ( -13.902 0.000 0.000) 13.902 8.298 ( -6.376 0.000 0.000) 6.376 8.594 ( -4.938 0.000 0.000) 4.938 8.594 ( -4.938 0.000 0.000) 4.938 9.136 ( 3.019 -0.000 -0.000) 3.019 9.266 ( 6.833 -0.000 -0.000) 6.833 9.266 ( 6.833 -0.000 -0.000) 6.833 9.428 ( 11.217 -0.000 -0.000) 11.217 9.585 ( 33.925 -0.000 -0.000) 33.925 10.148 ( -2.165 0.000 0.000) 2.165 10.148 ( -2.165 0.000 0.000) 2.165 10.487 ( -11.257 0.000 0.000) 11.257 11.211 ( -13.703 0.000 0.000) 13.703 11.388 ( -7.704 0.000 0.000) 7.704 11.388 ( -7.704 0.000 0.000) 7.704 11.898 ( 15.475 -0.000 -0.000) 15.475 11.960 ( 16.972 -0.000 -0.000) 16.972 12.276 ( -10.196 0.000 0.000) 10.196 13.060 ( 4.351 -0.000 -0.000) 4.351 13.060 ( 4.351 -0.000 -0.000) 4.351 13.331 ( 11.704 -0.000 -0.000) 11.704 14.995 ( -28.314 0.000 0.000) 28.314 14.995 ( -28.314 0.000 0.000) 28.314 15.551 ( 5.124 -0.000 -0.000) 5.124 16.683 ( 9.121 -0.000 -0.000) 9.121 16.683 ( 9.121 -0.000 -0.000) 9.121 17.051 ( -4.730 0.000 0.000) 4.730 17.654 ( 5.715 -0.000 -0.000) 5.715 17.654 ( 5.715 -0.000 -0.000) 5.715 17.662 ( -35.100 0.000 0.000) 35.100 19.141 ( -18.399 0.000 0.000) 18.399 19.825 ( 21.524 -0.000 -0.000) 21.524 20.942 ( 1.887 -0.000 -0.000) 1.887 21.428 ( -8.111 0.000 0.000) 8.111 21.753 ( 11.220 -0.000 -0.000) 11.220 21.753 ( 11.220 -0.000 -0.000) 11.220 22.422 ( 6.241 -0.000 -0.000) 6.241 22.702 ( 20.609 -0.000 -0.000) 20.609 24.858 ( -12.104 0.000 0.000) 12.104 24.858 ( -12.104 0.000 0.000) 12.104 25.499 ( -6.562 0.000 0.000) 6.562 26.457 ( 6.270 -0.000 -0.000) 6.270 26.457 ( 6.270 -0.000 -0.000) 6.270 26.755 ( -3.596 0.000 0.000) 3.596 29.427 ( 8.253 -0.000 -0.000) 8.253 30.734 ( -3.643 0.000 0.000) 3.643 30.734 ( -3.643 0.000 0.000) 3.643 31.264 ( 1.071 -0.000 -0.000) 1.071 31.278 ( 1.857 -0.000 -0.000) 1.857 31.278 ( 1.857 -0.000 -0.000) 1.857 33.391 ( -8.693 0.000 0.000) 8.693 33.570 ( 4.042 -0.000 -0.000) 4.042 34.336 ( 1.260 -0.000 -0.000) 1.260 34.336 ( 1.260 -0.000 -0.000) 1.260 34.336 ( 0.572 -0.000 -0.000) 0.572 34.674 ( 0.916 -0.000 -0.000) 0.916======================= Grid point 112 (17/35) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.572 ( 22.346 22.346 12.441) 33.963 3.669 ( 17.765 17.765 23.899) 34.675 4.222 ( -2.692 -2.692 4.061) 5.566 4.516 ( 3.428 3.428 -20.532) 21.097 4.780 ( -9.218 -9.218 2.974) 13.371 4.946 ( -6.599 -6.599 -9.458) 13.287 5.168 ( -12.335 -12.335 3.927) 17.881 5.227 ( -9.086 -9.086 0.708) 12.869 6.504 ( 26.745 26.745 31.102) 48.969 6.719 ( 10.830 10.830 8.414) 17.475 6.729 ( 9.834 9.834 4.296) 14.556 7.201 ( 6.475 6.475 -8.923) 12.785 7.263 ( -3.021 -3.021 6.097) 7.445 7.397 ( 3.310 3.310 9.609) 10.688 7.472 ( -8.419 -8.419 1.915) 12.060 7.788 ( -12.168 -12.168 -11.692) 20.804 7.866 ( -15.088 -15.088 -6.873) 22.418 8.610 ( -3.690 -3.690 -10.787) 11.983 8.980 ( -2.511 -2.511 -19.000) 19.329 9.260 ( -7.972 -7.972 2.083) 11.465 9.880 ( 0.263 0.263 2.051) 2.084 10.000 ( 1.740 1.740 -1.304) 2.784 10.028 ( 0.568 0.568 -0.473) 0.932 10.227 ( -4.948 -4.948 0.471) 7.014 10.794 ( -0.421 -0.421 -2.920) 2.980 10.829 ( -3.201 -3.201 -2.048) 4.968 11.405 ( 12.544 12.544 6.628) 18.937 11.664 ( 1.489 1.489 -4.878) 5.313 11.724 ( -2.865 -2.865 -3.683) 5.476 11.833 ( -7.562 -7.562 3.751) 11.333 12.831 ( 10.777 10.777 17.623) 23.299 13.360 ( -1.298 -1.298 -2.200) 2.865 13.434 ( -1.889 -1.889 5.156) 5.807 14.095 ( 10.527 10.527 6.475) 16.234 14.317 ( 4.632 4.632 -12.675) 14.268 14.335 ( 3.506 3.506 -7.214) 8.754 15.192 ( 0.814 0.814 11.065) 11.125 16.007 ( -3.971 -3.971 -24.217) 24.859 16.087 ( -10.005 -10.005 -7.509) 16.018 16.482 ( -19.790 -19.790 9.895) 29.685 17.647 ( 4.547 4.547 -0.197) 6.434 17.669 ( 3.910 3.910 0.770) 5.583 18.687 ( 11.767 11.767 -1.940) 16.754 19.158 ( 7.343 7.343 -18.141) 20.903 19.616 ( -12.695 -12.695 20.086) 26.940 21.158 ( 3.859 3.859 1.643) 5.699 21.354 ( 1.656 1.656 -7.165) 7.538 21.522 ( -6.028 -6.028 6.720) 10.855 22.350 ( 6.390 6.390 12.420) 15.360 22.910 ( -1.290 -1.290 -7.745) 7.957 23.118 ( -7.807 -7.807 7.178) 13.169 24.666 ( 8.020 8.020 -1.983) 11.513 24.800 ( 3.092 3.092 7.209) 8.431 24.980 ( 1.277 1.277 -9.633) 9.801 25.716 ( -5.726 -5.726 -6.529) 10.402 25.931 ( -13.146 -13.146 1.646) 18.664 28.390 ( 17.221 17.221 3.567) 24.614 30.011 ( 5.794 5.794 8.577) 11.862 30.382 ( -3.042 -3.042 -6.186) 7.535 30.448 ( -4.055 -4.055 -1.473) 5.920 31.268 ( -0.492 -0.492 0.281) 0.750 31.376 ( 0.711 0.711 0.488) 1.118 31.377 ( 0.684 0.684 0.493) 1.086 33.414 ( 6.679 6.679 -8.376) 12.624 33.648 ( -2.456 -2.456 10.372) 10.939 33.986 ( -6.328 -6.328 -3.274) 9.529 34.369 ( 2.313 2.313 -4.347) 5.440 34.459 ( -0.084 -0.084 -1.110) 1.116 34.549 ( -4.741 -4.741 5.696) 8.798======================= Grid point 113 (18/35) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.779 ( 27.591 2.423 -2.423) 27.803 4.123 ( -1.166 14.220 -14.220) 20.144 4.193 ( 23.660 -6.628 6.628) 25.449 4.463 ( 3.551 -8.707 8.707) 12.815 4.602 ( -8.830 3.274 -3.274) 9.970 4.793 ( -15.445 5.919 -5.919) 17.568 5.114 ( -15.203 -12.409 12.409) 23.218 5.183 ( -15.528 -5.860 5.860) 17.601 6.832 ( 13.018 5.006 -5.006) 14.819 6.892 ( 13.159 6.499 -6.499) 16.050 6.929 ( 6.369 5.234 -5.234) 9.765 7.136 ( 4.500 -6.769 6.769) 10.578 7.267 ( -0.909 -1.928 1.928) 2.874 7.494 ( -9.540 2.768 -2.768) 10.312 7.554 ( -11.488 -9.044 9.044) 17.192 7.628 ( -14.385 -7.042 7.042) 17.496 7.663 ( 4.518 -1.668 1.668) 5.097 8.454 ( 14.703 0.018 -0.018) 14.704 8.766 ( -4.657 8.278 -8.278) 12.599 9.235 ( -14.272 -2.431 2.431) 14.681 9.903 ( -0.119 -0.727 0.727) 1.035 9.991 ( 2.323 1.073 -1.073) 2.775 10.025 ( -0.267 3.352 -3.352) 4.748 10.208 ( -6.554 -4.685 4.685) 9.320 10.777 ( -0.303 0.416 -0.416) 0.662 10.788 ( -1.396 0.464 -0.464) 1.542 11.540 ( 11.808 3.803 -3.803) 12.975 11.652 ( 0.130 1.099 -1.099) 1.560 11.661 ( -1.130 3.595 -3.595) 5.209 11.810 ( -8.299 -7.812 7.812) 13.818 13.069 ( 9.690 -4.045 4.045) 11.252 13.294 ( -7.195 2.314 -2.314) 7.905 13.458 ( -5.827 -4.547 4.547) 8.677 14.229 ( 14.599 7.451 -7.451) 18.004 14.253 ( 7.699 6.422 -6.422) 11.907 14.308 ( 9.676 2.043 -2.043) 10.098 15.378 ( 7.936 -2.964 2.964) 8.975 15.689 ( -6.439 7.942 -7.942) 12.947 15.971 ( -9.082 -3.020 3.020) 10.036 16.423 ( -25.950 -13.304 13.304) 32.053 17.675 ( 5.706 2.368 -2.368) 6.616 17.702 ( 2.951 2.887 -2.887) 5.038 18.757 ( 22.618 2.736 -2.736) 22.946 19.079 ( -2.109 16.660 -16.660) 23.656 19.670 ( -12.647 -16.679 16.679) 26.764 21.207 ( 6.372 0.712 -0.712) 6.451 21.305 ( -0.318 4.773 -4.773) 6.758 21.527 ( -6.011 -6.682 6.682) 11.200 22.544 ( 8.879 -3.793 3.793) 10.373 22.775 ( -5.897 2.078 -2.078) 6.589 23.116 ( -14.476 -5.444 5.444) 16.395 24.735 ( 13.405 3.498 -3.498) 14.289 24.884 ( 3.011 8.245 -8.245) 12.043 24.914 ( 3.864 -1.076 1.076) 4.153 25.581 ( 3.128 -8.819 8.819) 12.858 25.878 ( -25.297 0.011 -0.011) 25.297 28.534 ( 19.361 7.183 -7.183) 21.864 30.162 ( 4.939 -1.522 1.522) 5.388 30.265 ( -0.769 0.456 -0.456) 1.004 30.412 ( -6.000 -0.168 0.168) 6.004 31.266 ( -0.775 -0.387 0.387) 0.949 31.384 ( 0.696 0.131 -0.131) 0.720 31.386 ( 0.517 0.165 -0.165) 0.567 33.399 ( 8.328 7.116 -7.116) 13.062 33.729 ( 0.527 -6.792 6.792) 9.620 33.897 ( -10.891 -0.751 0.751) 10.942 34.346 ( 5.465 -0.937 0.937) 5.624 34.447 ( -1.850 2.307 -2.307) 3.750 34.566 ( -7.090 -3.184 3.184) 8.399======================= Grid point 118 (19/35) =======================q-point: (-0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.176 ( 48.041 -9.392 -0.000) 48.950 2.210 ( 46.396 -13.262 -0.000) 48.254 3.768 ( 74.936 -30.288 -0.000) 80.825 4.714 ( -8.805 11.154 0.000) 14.211 4.898 ( -6.434 7.341 0.000) 9.762 4.971 ( -7.780 -1.747 0.000) 7.974 5.144 ( -0.727 -12.084 -0.000) 12.105 5.518 ( 1.884 7.280 0.000) 7.520 5.567 ( 2.822 1.134 -0.000) 3.041 6.148 ( 1.754 -2.728 -0.000) 3.244 6.364 ( 11.695 -1.155 -0.000) 11.752 6.417 ( 15.366 -7.304 -0.000) 17.014 7.369 ( -19.564 -2.032 0.000) 19.669 7.886 ( -12.213 11.535 0.000) 16.799 8.133 ( -9.164 5.521 0.000) 10.698 8.444 ( -4.966 10.183 0.000) 11.329 8.536 ( -6.344 -0.698 0.000) 6.382 9.099 ( -2.995 4.807 0.000) 5.664 9.250 ( 1.972 13.626 0.000) 13.768 9.418 ( 6.944 -6.230 -0.000) 9.329 9.639 ( 10.089 -7.569 -0.000) 12.612 10.054 ( 1.900 1.953 -0.000) 2.724 10.102 ( -2.024 0.771 0.000) 2.166 10.170 ( 19.757 -16.820 -0.000) 25.947 10.372 ( -8.717 -1.762 0.000) 8.893 10.992 ( -11.840 3.621 0.000) 12.381 11.245 ( -9.532 3.419 0.000) 10.126 11.351 ( -10.135 -10.545 0.000) 14.626 12.071 ( 14.756 9.327 -0.000) 17.457 12.104 ( -8.958 2.083 0.000) 9.197 12.222 ( 22.669 -0.726 -0.000) 22.680 13.140 ( 5.107 -2.026 -0.000) 5.495 13.176 ( 6.342 -6.750 -0.000) 9.262 13.513 ( 11.890 -2.872 -0.000) 12.232 14.556 ( -28.676 6.093 0.000) 29.316 14.611 ( -29.410 -1.852 0.000) 29.469 15.541 ( 4.886 10.259 0.000) 11.363 16.647 ( -6.549 12.487 0.000) 14.100 16.735 ( -1.385 8.548 0.000) 8.660 17.068 ( -1.897 -11.092 -0.000) 11.253 17.183 ( -16.896 -4.087 0.000) 17.383 17.700 ( 6.963 6.397 -0.000) 9.456 17.886 ( -2.877 -15.062 -0.000) 15.335 18.931 ( -20.890 -9.847 0.000) 23.094 20.029 ( 21.506 10.929 -0.000) 24.123 20.976 ( 1.544 -1.339 -0.000) 2.044 21.341 ( -7.126 -1.822 0.000) 7.356 21.845 ( 14.299 11.421 -0.000) 18.300 21.961 ( 15.124 -3.743 -0.000) 15.581 22.586 ( 10.199 -6.504 -0.000) 12.096 23.007 ( 20.181 -4.146 -0.000) 20.603 24.669 ( -12.757 2.059 0.000) 12.922 24.716 ( -13.629 -4.435 0.000) 14.332 25.315 ( -8.231 10.483 0.000) 13.328 26.234 ( -0.208 24.944 0.000) 24.944 26.588 ( 4.577 -7.666 -0.000) 8.929 26.990 ( -1.088 -24.432 -0.000) 24.456 29.583 ( 11.267 -3.346 -0.000) 11.754 30.651 ( -4.523 4.036 0.000) 6.062 30.673 ( -4.133 0.915 0.000) 4.233 31.279 ( 1.324 0.118 -0.000) 1.329 31.308 ( 1.776 -0.561 -0.000) 1.863 31.312 ( 1.767 -0.999 -0.000) 2.030 33.273 ( -10.736 -2.132 0.000) 10.946 33.644 ( 6.108 -0.547 -0.000) 6.133 34.294 ( -0.203 3.896 0.000) 3.902 34.358 ( 2.002 0.521 -0.000) 2.069 34.368 ( 1.161 1.148 -0.000) 1.633 34.694 ( 1.655 -1.597 -0.000) 2.300======================= Grid point 128 (20/35) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.870 ( 32.331 -7.224 -0.000) 33.128 2.961 ( 41.310 -12.225 -0.000) 43.081 4.365 ( -8.457 6.976 0.000) 10.963 4.691 ( -6.240 12.994 0.000) 14.415 4.816 ( -3.435 -11.373 -0.000) 11.880 5.221 ( -1.366 -5.231 -0.000) 5.406 5.316 ( 49.107 -22.934 -0.000) 54.198 5.499 ( 9.498 0.610 -0.000) 9.518 5.613 ( 10.615 1.964 -0.000) 10.796 6.220 ( 3.756 -3.227 -0.000) 4.952 6.503 ( 3.253 -5.567 -0.000) 6.448 6.742 ( 13.884 -9.046 -0.000) 16.571 7.278 ( -3.179 -3.584 0.000) 4.791 7.556 ( -9.973 10.919 0.000) 14.789 7.981 ( -6.920 -0.342 0.000) 6.928 8.228 ( -3.372 12.534 0.000) 12.980 8.401 ( -7.690 7.192 0.000) 10.529 8.900 ( -10.636 30.575 0.000) 32.372 8.935 ( -9.829 6.204 0.000) 11.623 9.591 ( 6.385 -5.684 -0.000) 8.548 9.832 ( 4.897 -5.006 -0.000) 7.002 9.979 ( -2.221 3.305 0.000) 3.982 10.051 ( -1.718 1.558 0.000) 2.320 10.320 ( -2.449 -2.781 0.000) 3.705 10.685 ( 12.351 -18.181 -0.000) 21.980 10.843 ( -6.922 -0.419 0.000) 6.934 11.069 ( -8.583 3.219 0.000) 9.167 11.384 ( -10.285 -15.128 -0.000) 18.294 11.884 ( -10.034 5.940 0.000) 11.660 12.171 ( 15.723 10.660 -0.000) 18.996 12.585 ( 25.961 -3.292 -0.000) 26.169 13.242 ( 4.540 -3.632 -0.000) 5.814 13.384 ( 7.237 -9.039 -0.000) 11.579 13.708 ( 7.196 -6.188 -0.000) 9.491 14.108 ( -23.216 7.717 0.000) 24.465 14.284 ( -24.751 -4.084 0.000) 25.086 15.449 ( 3.673 10.450 0.000) 11.077 16.243 ( -22.101 12.548 0.000) 25.415 16.507 ( -3.230 13.961 0.000) 14.330 17.157 ( -6.516 -9.245 -0.000) 11.311 17.252 ( -2.019 -13.506 -0.000) 13.656 17.682 ( 6.296 8.346 0.000) 10.455 17.991 ( -1.605 -6.102 -0.000) 6.310 18.857 ( -19.445 -18.408 0.000) 26.777 20.134 ( 20.641 15.120 -0.000) 25.586 21.014 ( 0.712 -1.931 -0.000) 2.058 21.281 ( -6.552 -2.851 0.000) 7.145 21.858 ( 15.463 15.568 -0.000) 21.942 22.223 ( 15.241 -3.438 -0.000) 15.625 22.810 ( 10.964 -3.874 -0.000) 11.628 23.326 ( 15.491 -6.301 -0.000) 16.724 24.489 ( -10.588 0.585 0.000) 10.605 24.623 ( -11.522 -7.468 0.000) 13.730 25.053 ( -7.381 11.423 0.000) 13.600 25.891 ( -2.005 22.580 0.000) 22.669 26.749 ( 0.715 -9.975 -0.000) 10.001 27.266 ( -3.194 -20.035 -0.000) 20.288 29.804 ( 12.498 -5.215 -0.000) 13.543 30.510 ( -5.242 7.003 0.000) 8.748 30.609 ( -3.506 0.627 0.000) 3.562 31.295 ( 1.222 0.161 -0.000) 1.232 31.336 ( 1.197 -0.527 -0.000) 1.308 31.346 ( 1.142 -0.981 -0.000) 1.506 33.171 ( -10.741 -4.475 0.000) 11.636 33.735 ( 7.580 1.243 -0.000) 7.681 34.237 ( -0.677 3.208 0.000) 3.279 34.320 ( 0.627 5.958 0.000) 5.991 34.388 ( 2.698 0.838 -0.000) 2.825 34.759 ( 1.504 -3.895 -0.000) 4.175======================= Grid point 129 (21/35) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.815 ( 40.948 -4.005 4.005) 41.337 2.901 ( 44.149 -8.831 8.831) 45.881 4.429 ( -6.353 0.001 -0.001) 6.353 4.608 ( -6.580 7.506 -7.506) 12.489 4.937 ( 19.658 -9.057 9.057) 23.463 5.095 ( -1.816 -4.588 4.588) 6.738 5.157 ( 35.477 -7.372 7.372) 36.977 5.545 ( 5.846 4.363 -4.363) 8.500 5.602 ( 7.995 3.095 -3.095) 9.115 6.214 ( -0.171 -7.686 7.686) 10.871 6.482 ( 7.410 4.356 -4.356) 9.636 6.675 ( 15.750 -5.849 5.849) 17.790 7.212 ( -7.686 -7.662 7.662) 13.285 7.715 ( -6.397 7.424 -7.424) 12.295 7.909 ( -10.910 8.321 -8.321) 16.047 8.365 ( -5.256 5.701 -5.701) 9.624 8.404 ( -6.749 2.838 -2.838) 7.852 8.943 ( -11.795 6.373 -6.373) 14.844 9.316 ( -0.301 8.766 -8.766) 12.400 9.396 ( 3.966 2.222 -2.222) 5.060 9.797 ( 6.553 -4.265 4.265) 8.907 10.012 ( -3.281 2.708 -2.708) 5.043 10.065 ( -0.702 1.163 -1.163) 1.788 10.301 ( -3.397 -1.461 1.461) 3.976 10.541 ( 14.242 -14.949 14.949) 25.491 10.844 ( -7.282 0.311 -0.311) 7.295 11.073 ( -9.677 3.715 -3.715) 11.011 11.287 ( -11.183 -9.803 9.803) 17.811 11.924 ( -11.976 2.633 -2.633) 12.541 12.260 ( 15.835 6.815 -6.815) 18.537 12.552 ( 28.239 0.698 -0.698) 28.256 13.264 ( 4.727 -5.112 5.112) 8.638 13.270 ( 5.707 -4.771 4.771) 8.837 13.673 ( 8.366 -2.394 2.394) 9.025 14.200 ( -26.606 0.066 -0.066) 26.606 14.217 ( -25.022 -0.939 0.939) 25.057 15.530 ( 2.846 8.039 -8.039) 11.719 16.332 ( -23.856 9.148 -9.148) 27.139 16.692 ( -10.491 9.553 -9.553) 17.106 16.917 ( 2.823 -5.251 5.251) 7.945 17.229 ( -4.861 -12.393 12.393) 18.189 17.697 ( 4.572 9.016 -9.016) 13.546 18.013 ( 1.220 -10.801 10.801) 15.323 18.709 ( -18.420 -7.578 7.578) 21.310 20.239 ( 18.582 7.643 -7.643) 21.497 21.002 ( 0.697 -1.567 1.567) 2.323 21.261 ( -6.394 -1.264 1.264) 6.639 21.995 ( 16.664 10.488 -10.488) 22.309 22.182 ( 18.701 -0.771 0.771) 18.733 22.786 ( 11.371 -5.238 5.238) 13.571 23.268 ( 17.663 -0.762 0.762) 17.695 24.489 ( -12.252 0.306 -0.306) 12.260 24.575 ( -12.304 -4.979 4.979) 14.176 25.143 ( -8.888 7.054 -7.054) 13.360 26.169 ( -2.352 12.010 -12.010) 17.147 26.484 ( 0.635 5.883 -5.883) 8.343 27.193 ( -3.692 -24.357 24.357) 34.644 29.768 ( 13.168 -2.657 2.657) 13.694 30.575 ( -4.602 2.975 -2.975) 6.235 30.598 ( -4.266 1.492 -1.492) 4.759 31.295 ( 1.409 0.375 -0.375) 1.505 31.336 ( 1.380 -0.552 0.552) 1.585 31.337 ( 1.332 -0.586 0.586) 1.568 33.141 ( -11.665 -2.923 2.923) 12.376 33.740 ( 7.894 -0.106 0.106) 7.895 34.263 ( -0.691 3.738 -3.738) 5.332 34.344 ( 2.234 2.698 -2.698) 4.421 34.431 ( 1.919 -1.274 1.274) 2.632 34.709 ( 1.652 -0.156 0.156) 1.666======================= Grid point 138 (22/35) =======================q-point: (-0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.146 ( 11.094 5.911 -0.000) 12.570 3.612 ( 33.045 -6.109 -0.000) 33.605 4.333 ( -1.826 11.637 0.000) 11.779 4.384 ( 0.423 3.108 0.000) 3.137 4.845 ( -4.345 -5.871 -0.000) 7.304 5.010 ( -12.290 5.202 0.000) 13.346 5.520 ( 4.028 3.450 -0.000) 5.303 5.705 ( 10.184 6.604 -0.000) 12.138 6.361 ( 7.608 -20.200 -0.000) 21.585 6.449 ( 15.061 -13.488 -0.000) 20.218 6.671 ( 10.342 -13.830 -0.000) 17.270 6.952 ( 9.895 -4.189 -0.000) 10.745 7.173 ( 7.438 15.234 0.000) 16.952 7.531 ( -1.930 -10.792 -0.000) 10.964 7.893 ( -13.164 7.542 0.000) 15.172 8.066 ( 1.822 4.722 0.000) 5.061 8.170 ( -0.005 15.080 0.000) 15.080 8.270 ( -5.366 31.015 0.000) 31.476 8.733 ( -10.402 0.463 0.000) 10.412 9.717 ( 3.436 -2.206 -0.000) 4.084 9.907 ( 0.685 -1.480 -0.000) 1.631 9.930 ( -1.825 -0.057 0.000) 1.826 10.019 ( 0.235 1.610 0.000) 1.628 10.351 ( -1.074 -3.357 -0.000) 3.525 10.790 ( -3.684 -2.516 0.000) 4.461 10.885 ( -3.028 -1.565 0.000) 3.408 11.020 ( -1.601 -6.947 -0.000) 7.129 11.489 ( -6.305 -16.506 -0.000) 17.669 11.683 ( -10.023 3.243 0.000) 10.535 12.219 ( 14.298 12.287 -0.000) 18.852 12.922 ( 18.414 2.349 -0.000) 18.564 13.387 ( 6.374 -9.466 -0.000) 11.412 13.559 ( 3.221 -4.173 -0.000) 5.271 13.685 ( -16.838 6.514 0.000) 18.054 13.908 ( -0.861 -8.841 -0.000) 8.883 14.062 ( -15.808 -3.178 0.000) 16.124 15.396 ( 2.940 3.751 0.000) 4.765 15.860 ( -13.886 4.376 0.000) 14.559 16.334 ( 1.690 9.041 0.000) 9.198 17.157 ( -1.983 -0.795 0.000) 2.136 17.371 ( -6.890 -11.908 -0.000) 13.757 17.667 ( 2.913 3.211 -0.000) 4.336 18.026 ( -1.170 -2.324 -0.000) 2.601 18.864 ( -18.539 -19.361 0.000) 26.805 20.182 ( 19.178 17.393 -0.000) 25.891 21.041 ( -0.232 -1.387 -0.000) 1.407 21.244 ( -5.798 -4.284 0.000) 7.209 21.855 ( 16.258 16.449 -0.000) 23.128 22.414 ( 10.198 2.016 -0.000) 10.395 22.949 ( 7.007 1.654 -0.000) 7.200 23.546 ( 7.590 -1.811 -0.000) 7.803 24.385 ( -7.187 -3.092 0.000) 7.824 24.611 ( -9.157 -10.450 -0.000) 13.894 24.853 ( -2.484 6.767 0.000) 7.209 25.630 ( 4.141 15.897 0.000) 16.427 26.852 ( -3.985 -8.089 -0.000) 9.017 27.423 ( -8.241 -14.413 -0.000) 16.603 30.033 ( 10.681 -4.081 -0.000) 11.434 30.334 ( -4.686 7.864 0.000) 9.154 30.570 ( -2.140 -0.556 0.000) 2.211 31.305 ( 0.864 0.441 -0.000) 0.970 31.352 ( 0.496 -0.122 -0.000) 0.510 31.366 ( 0.308 -0.472 -0.000) 0.564 33.113 ( -9.304 -7.024 0.000) 11.657 33.799 ( 7.438 4.684 -0.000) 8.790 34.204 ( -0.083 0.736 0.000) 0.740 34.252 ( 2.166 5.885 0.000) 6.271 34.406 ( 2.521 1.753 -0.000) 3.071 34.815 ( -0.393 -2.736 -0.000) 2.764======================= Grid point 139 (23/35) =======================q-point: (-0.33 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.274 ( 22.544 3.995 4.801) 23.393 3.558 ( 36.623 -8.137 6.328) 38.046 4.335 ( 4.583 0.862 -0.805) 4.732 4.435 ( -7.967 5.517 -12.626) 15.917 4.885 ( -6.232 3.806 12.261) 14.271 5.071 ( -9.675 3.365 -5.526) 11.639 5.539 ( 8.286 4.266 -4.645) 10.413 5.704 ( 11.510 3.410 -6.581) 13.690 6.101 ( 26.084 -19.952 7.295) 33.640 6.380 ( 16.513 -8.570 10.470) 21.349 6.519 ( 4.260 -7.672 -0.987) 8.831 6.939 ( 10.937 -4.407 5.573) 13.042 7.340 ( 5.263 -10.251 4.243) 12.280 7.476 ( -2.515 15.997 3.934) 16.664 7.772 ( -4.149 -3.040 -15.157) 16.006 8.189 ( -2.168 9.645 -2.089) 10.104 8.269 ( -3.163 7.768 -6.533) 10.631 8.633 ( -14.901 14.827 -6.609) 22.036 8.933 ( -8.374 26.562 7.213) 28.770 9.516 ( 0.453 -7.923 -17.016) 18.776 9.890 ( 1.037 -2.236 1.361) 2.816 9.947 ( -2.056 0.886 -0.720) 2.352 10.036 ( -0.224 1.925 -1.023) 2.191 10.325 ( 2.654 -1.517 1.977) 3.640 10.741 ( -2.453 -3.160 -0.677) 4.057 10.874 ( -3.295 -0.671 4.272) 5.436 10.961 ( -0.962 -9.684 3.797) 10.447 11.315 ( -8.069 -14.410 7.482) 18.132 11.721 ( -12.069 3.035 -1.339) 12.516 12.332 ( 13.508 10.631 -6.240) 18.287 12.934 ( 26.133 -0.485 0.059) 26.137 13.351 ( 1.628 -4.816 9.195) 10.507 13.459 ( 3.104 -9.557 0.086) 10.049 13.741 ( -7.842 -1.995 2.716) 8.535 13.883 ( -13.684 0.938 2.435) 13.931 14.008 ( -13.694 -5.797 1.671) 14.964 15.450 ( 1.932 6.920 -3.813) 8.134 15.899 ( -22.270 5.282 -4.131) 23.258 16.441 ( -1.834 12.626 -6.501) 14.320 17.068 ( 2.420 -8.344 -0.639) 8.712 17.295 ( -8.277 -9.915 11.056) 17.002 17.618 ( 0.543 6.359 -12.726) 14.237 18.127 ( 1.059 -3.946 14.397) 14.966 18.640 ( -15.013 -14.093 2.117) 20.700 20.341 ( 16.294 11.500 -5.451) 20.676 21.033 ( -0.046 -2.236 2.168) 3.115 21.201 ( -6.047 -2.448 0.592) 6.550 22.038 ( 17.997 16.572 -8.215) 25.807 22.445 ( 17.882 0.625 1.199) 17.933 22.956 ( 7.769 0.402 -0.322) 7.787 23.482 ( 11.953 -0.427 -4.343) 12.724 24.364 ( -8.791 -3.188 2.463) 9.670 24.515 ( -10.944 -8.864 5.430) 15.094 24.944 ( -4.938 6.740 -2.119) 8.620 25.903 ( 0.385 19.904 2.639) 20.082 26.499 ( -3.788 -7.196 -23.306) 24.684 27.426 ( -9.118 -21.818 26.155) 35.259 29.990 ( 12.974 -3.700 1.873) 13.621 30.440 ( -4.625 7.352 -0.609) 8.707 30.540 ( -3.339 -0.306 -3.238) 4.661 31.306 ( 1.217 0.596 -0.685) 1.518 31.355 ( 0.724 -0.286 0.653) 1.016 31.360 ( 0.629 -0.659 0.277) 0.952 33.047 ( -10.810 -5.891 3.360) 12.761 33.845 ( 8.642 1.664 0.222) 8.804 34.196 ( -1.285 3.510 -4.432) 5.798 34.332 ( 3.413 4.923 -0.591) 6.019 34.448 ( 2.005 1.755 1.581) 3.098 34.748 ( 0.785 -2.301 -2.825) 3.727======================= Grid point 147 (24/35) =======================q-point: (-0.44 0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.358 ( 11.322 11.322 8.632) 18.190 4.050 ( 17.037 17.037 9.386) 25.858 4.132 ( -2.195 -2.195 -16.312) 16.604 4.502 ( 5.846 5.846 3.327) 8.912 4.838 ( 1.904 1.904 -8.201) 8.632 4.868 ( -6.592 -6.592 6.674) 11.466 5.571 ( 6.225 6.225 -1.929) 9.012 5.750 ( 7.952 7.952 -9.586) 14.777 6.319 ( -12.073 -12.073 2.257) 17.223 6.534 ( -1.328 -1.328 5.193) 5.522 6.737 ( -1.307 -1.307 0.884) 2.049 7.227 ( 4.447 4.447 8.651) 10.695 7.249 ( 6.053 6.053 3.416) 9.217 7.603 ( -5.778 -5.778 -7.688) 11.219 7.705 ( 10.191 10.191 2.185) 14.577 8.153 ( 4.897 4.897 4.440) 8.226 8.196 ( 7.245 7.245 -3.609) 10.863 8.206 ( 10.469 10.469 -13.671) 20.152 8.677 ( -1.537 -1.537 4.196) 4.726 9.576 ( -4.343 -4.343 -18.026) 19.044 9.905 ( -1.678 -1.678 0.617) 2.452 9.932 ( -0.767 -0.767 -0.131) 1.093 10.020 ( 1.662 1.662 -1.726) 2.916 10.362 ( 1.444 1.444 3.058) 3.677 10.750 ( -2.038 -2.038 -0.134) 2.885 10.806 ( -2.740 -2.740 -3.152) 4.995 11.058 ( -6.004 -6.004 10.327) 13.370 11.414 ( -10.196 -10.196 4.591) 15.132 11.571 ( -4.986 -4.986 -0.222) 7.055 12.350 ( 11.650 11.650 -6.244) 17.619 13.140 ( 11.317 11.317 2.764) 16.242 13.476 ( -11.884 -11.884 13.035) 21.269 13.509 ( 1.965 1.965 -5.126) 5.831 13.599 ( -1.811 -1.811 2.296) 3.439 13.819 ( -9.646 -9.646 0.209) 13.643 13.972 ( -5.154 -5.154 4.444) 8.537 15.421 ( 2.381 2.381 -0.374) 3.388 15.691 ( -6.452 -6.452 -4.390) 10.126 16.339 ( 6.038 6.038 -6.915) 10.988 17.156 ( 1.842 1.842 1.816) 3.175 17.289 ( -11.458 -11.458 7.353) 17.794 17.576 ( 0.055 0.055 -13.133) 13.133 18.158 ( -0.218 -0.218 15.788) 15.791 18.640 ( -14.677 -14.677 -0.179) 20.757 20.373 ( 14.059 14.059 -4.735) 20.439 21.051 ( -1.139 -1.139 2.725) 3.165 21.174 ( -4.663 -4.663 0.042) 6.594 22.046 ( 18.244 18.244 -7.757) 26.942 22.575 ( 9.798 9.798 4.226) 14.486 22.995 ( 4.323 4.323 -5.424) 8.173 23.570 ( 4.657 4.657 -7.332) 9.856 24.332 ( -5.997 -5.997 5.595) 10.161 24.502 ( -10.796 -10.796 3.350) 15.632 24.865 ( 1.711 1.711 2.003) 3.141 25.755 ( 10.726 10.726 3.765) 15.629 26.526 ( -7.135 -7.135 -26.125) 28.006 27.513 ( -15.847 -15.847 27.083) 35.153 30.157 ( 4.374 4.374 1.534) 6.373 30.306 ( 1.996 1.996 -0.140) 2.826 30.519 ( -1.814 -1.814 -3.447) 4.297 31.311 ( 0.894 0.894 -0.821) 1.508 31.362 ( 0.121 0.121 0.625) 0.648 31.369 ( -0.115 -0.115 0.251) 0.299 33.014 ( -8.692 -8.692 3.496) 12.779 33.899 ( 6.335 6.335 0.912) 9.005 34.157 ( 0.101 0.101 -5.626) 5.628 34.318 ( 5.272 5.272 1.534) 7.612 34.449 ( 2.040 2.040 0.305) 2.901 34.771 ( -1.224 -1.224 -3.611) 4.004======================= Grid point 149 (25/35) =======================q-point: (-0.33 0.56 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.580 ( 16.129 -1.234 1.234) 16.224 3.872 ( 1.452 4.770 -4.770) 6.900 4.358 ( 17.291 0.585 -0.585) 17.311 4.488 ( 14.112 -0.907 0.907) 14.171 4.801 ( -11.998 11.596 -11.596) 20.319 4.885 ( -7.290 -1.540 1.540) 7.608 5.615 ( 11.803 4.490 -4.490) 13.403 5.724 ( 6.505 9.089 -9.089) 14.406 6.229 ( -8.564 -10.068 10.068) 16.615 6.565 ( 4.183 -6.282 6.282) 9.820 6.720 ( -1.391 -1.564 1.564) 2.612 7.249 ( 17.981 -6.405 6.405) 20.134 7.409 ( -3.129 -3.757 3.757) 6.166 7.486 ( -4.355 2.802 -2.802) 5.888 7.762 ( 21.227 1.150 -1.150) 21.289 8.133 ( 6.082 7.698 -7.698) 12.470 8.181 ( 5.108 8.563 -8.563) 13.143 8.401 ( -3.428 3.797 -3.797) 6.371 8.742 ( -11.417 16.157 -16.157) 25.543 9.317 ( -4.474 2.413 -2.413) 5.626 9.899 ( -1.444 -1.308 1.308) 2.347 9.912 ( -2.025 -0.305 0.305) 2.071 10.020 ( 1.803 2.358 -2.358) 3.791 10.414 ( 6.034 0.525 -0.525) 6.079 10.724 ( -1.020 -1.590 1.590) 2.469 10.776 ( -5.633 1.290 -1.290) 5.921 11.088 ( -4.461 -10.623 10.623) 15.671 11.368 ( -2.720 -10.873 10.873) 15.615 11.541 ( -12.760 -0.159 0.159) 12.762 12.383 ( 10.773 9.340 -9.340) 17.045 13.256 ( 19.509 0.253 -0.253) 19.512 13.449 ( -0.648 1.530 -1.530) 2.259 13.492 ( -7.227 -13.949 13.949) 21.009 13.631 ( -16.381 -6.604 6.604) 18.856 13.741 ( -3.618 2.458 -2.458) 5.018 13.970 ( -5.508 -5.998 5.998) 10.114 15.447 ( 3.394 0.613 -0.613) 3.503 15.603 ( -13.049 2.761 -2.761) 13.621 16.329 ( 3.256 8.951 -8.951) 13.071 17.184 ( 6.245 -6.500 6.500) 11.114 17.309 ( -11.537 -9.975 9.975) 18.223 17.432 ( -1.730 11.133 -11.133) 15.840 18.313 ( 1.038 -9.812 9.812) 13.915 18.499 ( -13.565 -5.200 5.200) 15.430 20.435 ( 12.547 9.186 -9.186) 18.061 21.070 ( -0.242 -3.326 3.326) 4.710 21.135 ( -5.658 -1.445 1.445) 6.016 22.116 ( 17.321 14.790 -14.790) 27.157 22.713 ( 18.456 0.331 -0.331) 18.461 22.955 ( 0.352 7.426 -7.426) 10.507 23.539 ( 8.161 6.573 -6.573) 12.370 24.344 ( -5.127 -7.830 7.830) 12.203 24.438 ( -12.640 -6.522 6.522) 15.648 24.901 ( -0.107 -0.141 0.141) 0.226 25.952 ( 7.522 3.862 -3.862) 9.295 26.188 ( -5.952 9.640 -9.640) 14.875 27.597 ( -16.709 -23.725 23.725) 37.482 30.185 ( 11.152 -2.115 2.115) 11.547 30.356 ( -3.761 4.579 -4.579) 7.488 30.459 ( -2.367 1.388 -1.388) 3.075 31.311 ( 1.103 0.951 -0.951) 1.740 31.368 ( 0.117 -0.337 0.337) 0.490 31.369 ( 0.100 -0.339 0.339) 0.490 32.978 ( -9.228 -6.560 6.560) 13.085 33.964 ( 8.871 0.643 -0.643) 8.918 34.103 ( -1.946 5.331 -5.331) 7.787 34.385 ( 5.466 1.297 -1.297) 5.766 34.455 ( 0.184 2.336 -2.336) 3.309 34.729 ( 0.729 1.228 -1.228) 1.883======================= Grid point 202 (26/35) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.153 ( 16.049 16.049 16.049) 27.797 4.153 ( 16.049 16.049 16.049) 27.797 4.189 ( 3.647 3.647 3.647) 6.317 4.581 ( -4.299 -4.299 -4.299) 7.446 4.581 ( -4.299 -4.299 -4.299) 7.446 4.711 ( -7.519 -7.519 -7.519) 13.023 4.913 ( -8.578 -8.578 -8.578) 14.858 4.913 ( -8.578 -8.578 -8.578) 14.858 6.983 ( 8.634 8.634 8.634) 14.955 6.983 ( 8.634 8.634 8.634) 14.955 7.046 ( 11.553 11.553 11.553) 20.010 7.218 ( -4.236 -4.236 -4.236) 7.337 7.218 ( -4.236 -4.236 -4.236) 7.337 7.279 ( 2.738 2.738 2.738) 4.743 7.484 ( -10.681 -10.681 -10.681) 18.500 7.484 ( -10.681 -10.681 -10.681) 18.500 7.657 ( 8.054 8.054 8.054) 13.950 8.605 ( 5.116 5.116 5.116) 8.861 8.948 ( -7.028 -7.028 -7.028) 12.172 8.948 ( -7.028 -7.028 -7.028) 12.172 9.911 ( 2.053 2.053 2.053) 3.556 10.044 ( 0.370 0.370 0.370) 0.641 10.044 ( 0.370 0.370 0.370) 0.641 10.085 ( -3.874 -3.874 -3.874) 6.709 10.780 ( -0.537 -0.537 -0.537) 0.931 10.780 ( -0.537 -0.537 -0.537) 0.931 11.651 ( 5.077 5.077 5.077) 8.793 11.672 ( -0.757 -0.757 -0.757) 1.312 11.672 ( -0.757 -0.757 -0.757) 1.312 11.687 ( -2.627 -2.627 -2.627) 4.550 13.103 ( 8.629 8.629 8.629) 14.946 13.321 ( -3.422 -3.422 -3.422) 5.928 13.321 ( -3.422 -3.422 -3.422) 5.928 14.332 ( 6.207 6.207 6.207) 10.750 14.405 ( 1.112 1.112 1.112) 1.926 14.405 ( 1.112 1.112 1.112) 1.926 15.399 ( 13.863 13.863 13.863) 24.011 15.884 ( -4.202 -4.202 -4.202) 7.278 15.928 ( -11.001 -11.001 -11.001) 19.054 15.928 ( -11.001 -11.001 -11.001) 19.054 17.734 ( 1.413 1.413 1.413) 2.448 17.734 ( 1.413 1.413 1.413) 2.448 18.978 ( 9.781 9.781 9.781) 16.941 19.302 ( -3.705 -3.705 -3.705) 6.417 19.302 ( -3.705 -3.705 -3.705) 6.417 21.264 ( 3.815 3.815 3.815) 6.607 21.386 ( -1.769 -1.769 -1.769) 3.064 21.386 ( -1.769 -1.769 -1.769) 3.064 22.566 ( 9.323 9.323 9.323) 16.147 22.866 ( -5.735 -5.735 -5.735) 9.934 22.866 ( -5.735 -5.735 -5.735) 9.934 24.897 ( 5.455 5.455 5.455) 9.449 24.897 ( 5.455 5.455 5.455) 9.449 24.985 ( -1.284 -1.284 -1.284) 2.224 25.608 ( -5.530 -5.530 -5.530) 9.577 25.608 ( -5.530 -5.530 -5.530) 9.577 28.719 ( 6.563 6.563 6.563) 11.368 30.169 ( 5.691 5.691 5.691) 9.857 30.325 ( -3.062 -3.062 -3.062) 5.304 30.325 ( -3.062 -3.062 -3.062) 5.304 31.258 ( -0.201 -0.201 -0.201) 0.348 31.390 ( 0.274 0.274 0.274) 0.474 31.390 ( 0.274 0.274 0.274) 0.474 33.599 ( 2.937 2.937 2.937) 5.087 33.599 ( 2.937 2.937 2.937) 5.087 33.809 ( -6.676 -6.676 -6.676) 11.564 34.411 ( 0.201 0.201 0.201) 0.349 34.455 ( -0.773 -0.773 -0.773) 1.339 34.455 ( -0.773 -0.773 -0.773) 1.339======================= Grid point 207 (27/35) =======================q-point: (-0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.779 ( 47.974 -0.000 -0.000) 47.974 2.779 ( 47.974 -0.000 -0.000) 47.974 4.347 ( 17.305 -0.000 -0.000) 17.305 4.806 ( 2.930 -0.000 -0.000) 2.930 4.929 ( -5.589 0.000 0.000) 5.589 4.929 ( -5.589 0.000 0.000) 5.589 4.986 ( 39.055 -0.000 -0.000) 39.055 5.642 ( 6.601 -0.000 -0.000) 6.601 5.642 ( 6.601 -0.000 -0.000) 6.601 6.081 ( -3.148 0.000 0.000) 3.148 6.600 ( 17.905 -0.000 -0.000) 17.905 6.600 ( 17.905 -0.000 -0.000) 17.905 7.055 ( -20.183 0.000 0.000) 20.183 7.831 ( -6.948 0.000 0.000) 6.948 8.041 ( -12.790 0.000 0.000) 12.790 8.429 ( -6.833 0.000 0.000) 6.833 8.429 ( -6.833 0.000 0.000) 6.833 9.028 ( -12.127 0.000 0.000) 12.127 9.472 ( 7.021 -0.000 -0.000) 7.021 9.472 ( 7.021 -0.000 -0.000) 7.021 9.698 ( 8.433 -0.000 -0.000) 8.433 10.084 ( -1.691 0.000 0.000) 1.691 10.084 ( -1.691 0.000 0.000) 1.691 10.269 ( 15.849 -0.000 -0.000) 15.849 10.271 ( -3.501 0.000 0.000) 3.501 10.868 ( -10.458 0.000 0.000) 10.458 11.126 ( -11.002 0.000 0.000) 11.002 11.126 ( -11.002 0.000 0.000) 11.002 11.957 ( -13.016 0.000 0.000) 13.016 12.368 ( 17.623 -0.000 -0.000) 17.623 12.573 ( 28.194 -0.000 -0.000) 28.194 13.185 ( 2.970 -0.000 -0.000) 2.970 13.185 ( 2.970 -0.000 -0.000) 2.970 13.652 ( 10.431 -0.000 -0.000) 10.431 14.203 ( -27.129 0.000 0.000) 27.129 14.203 ( -27.129 0.000 0.000) 27.129 15.656 ( 0.863 -0.000 -0.000) 0.863 16.532 ( -37.445 0.000 0.000) 37.445 16.818 ( 1.076 -0.000 -0.000) 1.076 16.818 ( 1.076 -0.000 -0.000) 1.076 16.995 ( -7.846 0.000 0.000) 7.846 17.849 ( 7.847 -0.000 -0.000) 7.847 17.849 ( 7.847 -0.000 -0.000) 7.847 18.587 ( -19.689 0.000 0.000) 19.689 20.344 ( 15.926 -0.000 -0.000) 15.926 20.981 ( 0.639 -0.000 -0.000) 0.639 21.243 ( -6.053 0.000 0.000) 6.053 22.174 ( 19.464 -0.000 -0.000) 19.464 22.174 ( 19.464 -0.000 -0.000) 19.464 22.688 ( 13.338 -0.000 -0.000) 13.338 23.253 ( 18.907 -0.000 -0.000) 18.907 24.498 ( -13.509 0.000 0.000) 13.509 24.498 ( -13.509 0.000 0.000) 13.509 25.258 ( -10.710 0.000 0.000) 10.710 26.564 ( 0.393 -0.000 -0.000) 0.393 26.564 ( 0.393 -0.000 -0.000) 0.393 26.613 ( -6.823 0.000 0.000) 6.823 29.732 ( 13.805 -0.000 -0.000) 13.805 30.618 ( -4.588 0.000 0.000) 4.588 30.618 ( -4.588 0.000 0.000) 4.588 31.300 ( 1.521 -0.000 -0.000) 1.521 31.328 ( 1.595 -0.000 -0.000) 1.595 31.328 ( 1.595 -0.000 -0.000) 1.595 33.101 ( -12.085 0.000 0.000) 12.085 33.733 ( 7.827 -0.000 -0.000) 7.827 34.325 ( -1.701 0.000 0.000) 1.701 34.402 ( 3.743 -0.000 -0.000) 3.743 34.402 ( 3.743 -0.000 -0.000) 3.743 34.692 ( 0.219 -0.000 -0.000) 0.219======================= Grid point 217 (28/35) =======================q-point: (-0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.343 ( 36.339 6.509 -0.000) 36.917 3.425 ( 42.370 -4.826 -0.000) 42.644 4.316 ( -5.249 -3.890 0.000) 6.533 4.697 ( -1.274 6.464 0.000) 6.588 4.777 ( -7.345 9.324 0.000) 11.870 5.063 ( -1.916 -11.339 -0.000) 11.500 5.662 ( 7.507 8.648 0.000) 11.451 5.746 ( 11.681 -1.251 -0.000) 11.747 5.828 ( 41.877 -11.489 -0.000) 43.425 6.158 ( 11.708 -10.759 -0.000) 15.900 6.601 ( 0.295 12.664 0.000) 12.668 6.850 ( 13.951 -2.755 -0.000) 14.220 7.078 ( 1.550 -18.866 -0.000) 18.929 7.692 ( -2.284 15.558 0.000) 15.725 7.849 ( -9.195 -2.312 0.000) 9.482 8.296 ( -5.134 6.628 0.000) 8.383 8.358 ( -5.321 -0.694 0.000) 5.366 8.799 ( -15.533 4.924 0.000) 16.295 9.311 ( 0.582 30.172 0.000) 30.177 9.578 ( 2.459 -5.172 -0.000) 5.726 9.830 ( 3.911 -3.671 -0.000) 5.363 10.011 ( -0.823 5.666 0.000) 5.725 10.067 ( 1.395 1.847 0.000) 2.315 10.268 ( 0.307 -1.962 -0.000) 1.986 10.584 ( 8.372 -17.828 -0.000) 19.696 10.757 ( -4.975 -0.284 0.000) 4.983 10.970 ( -10.062 1.200 0.000) 10.133 11.061 ( -10.353 -11.437 0.000) 15.427 11.764 ( -13.988 1.623 0.000) 14.082 12.513 ( 13.116 8.925 -0.000) 15.865 12.949 ( 28.301 1.114 -0.000) 28.323 13.200 ( -5.033 -3.970 0.000) 6.410 13.281 ( -2.630 -13.147 -0.000) 13.408 13.746 ( 2.724 2.109 -0.000) 3.445 13.895 ( -14.919 1.906 0.000) 15.040 13.936 ( -14.471 -3.745 0.000) 14.948 15.583 ( -2.766 6.816 0.000) 7.355 16.005 ( -30.091 5.001 0.000) 30.503 16.666 ( -1.927 13.872 0.000) 14.005 16.913 ( -3.592 -13.025 -0.000) 13.511 17.039 ( -4.948 -11.547 -0.000) 12.563 17.872 ( 4.666 9.347 0.000) 10.447 17.961 ( 5.128 -1.842 -0.000) 5.448 18.444 ( -13.041 -11.173 0.000) 17.173 20.492 ( 12.814 5.576 -0.000) 13.975 20.994 ( -0.169 -1.442 -0.000) 1.452 21.172 ( -5.821 -1.197 0.000) 5.943 22.334 ( 21.453 15.195 -0.000) 26.289 22.447 ( 20.196 0.557 -0.000) 20.203 22.919 ( 13.331 -4.137 -0.000) 13.958 23.490 ( 15.018 -0.947 -0.000) 15.048 24.331 ( -11.670 -0.901 0.000) 11.705 24.367 ( -11.792 -5.990 0.000) 13.226 25.067 ( -9.119 6.558 0.000) 11.232 26.186 ( -3.031 24.425 0.000) 24.613 26.596 ( -4.302 -7.862 -0.000) 8.962 26.872 ( -8.126 -25.003 -0.000) 26.291 29.938 ( 14.295 -2.080 -0.000) 14.446 30.527 ( -4.370 4.595 0.000) 6.341 30.560 ( -3.996 -0.181 0.000) 4.000 31.318 ( 1.439 0.393 -0.000) 1.492 31.347 ( 1.065 -0.141 -0.000) 1.074 31.350 ( 1.005 -0.494 -0.000) 1.120 32.962 ( -11.619 -3.305 0.000) 12.080 33.848 ( 8.518 -0.351 -0.000) 8.525 34.270 ( -2.287 3.027 0.000) 3.794 34.423 ( 3.860 4.959 0.000) 6.284 34.451 ( 4.513 1.141 -0.000) 4.655 34.717 ( -0.030 -3.435 -0.000) 3.435======================= Grid point 226 (29/35) =======================q-point: (-0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.499 ( 16.767 16.886 -0.000) 23.797 4.013 ( 33.724 -5.869 -0.000) 34.231 4.460 ( -2.301 12.187 0.000) 12.402 4.519 ( 10.245 3.832 -0.000) 10.938 4.647 ( -5.031 -5.931 -0.000) 7.778 5.010 ( -5.047 9.051 0.000) 10.363 5.657 ( 6.142 5.880 -0.000) 8.503 5.880 ( 6.095 1.224 -0.000) 6.217 6.121 ( -4.508 -14.101 -0.000) 14.804 6.487 ( 3.495 0.774 -0.000) 3.580 6.703 ( 9.497 -4.506 -0.000) 10.512 7.071 ( 17.276 -7.181 -0.000) 18.709 7.317 ( -5.665 -4.459 0.000) 7.210 7.510 ( 7.649 -0.441 -0.000) 7.661 7.862 ( 5.954 4.323 -0.000) 7.357 8.167 ( 3.763 6.829 0.000) 7.797 8.326 ( 5.155 2.341 -0.000) 5.661 8.530 ( -10.546 8.309 0.000) 13.426 8.791 ( -2.356 34.853 0.000) 34.933 9.650 ( -3.664 -6.431 -0.000) 7.401 9.881 ( -0.309 -1.303 -0.000) 1.339 9.965 ( 1.737 2.422 0.000) 2.980 10.069 ( 3.906 3.527 -0.000) 5.263 10.303 ( 0.089 -1.771 -0.000) 1.773 10.725 ( -1.870 -1.653 0.000) 2.496 10.804 ( -3.357 -3.842 -0.000) 5.102 10.883 ( -4.413 -6.421 -0.000) 7.791 11.170 ( -5.344 -18.682 -0.000) 19.431 11.550 ( -14.324 0.259 0.000) 14.326 12.528 ( 8.426 8.634 -0.000) 12.064 13.148 ( -8.211 -6.537 0.000) 10.495 13.286 ( 15.399 -1.613 -0.000) 15.484 13.395 ( -11.448 -15.336 -0.000) 19.138 13.663 ( -0.371 7.505 0.000) 7.514 13.778 ( -1.804 0.300 0.000) 1.829 13.889 ( -4.023 -3.137 0.000) 5.101 15.464 ( -2.043 3.927 0.000) 4.427 15.668 ( -15.430 -2.026 0.000) 15.562 16.501 ( 2.919 9.973 0.000) 10.392 17.031 ( -6.608 -13.750 -0.000) 15.255 17.087 ( -8.097 -8.025 0.000) 11.399 17.789 ( 4.055 8.749 0.000) 9.643 18.024 ( 2.654 0.334 -0.000) 2.675 18.465 ( -9.988 -12.106 -0.000) 15.694 20.553 ( 10.636 8.481 -0.000) 13.603 21.012 ( -0.689 -1.822 -0.000) 1.948 21.122 ( -5.208 -2.869 0.000) 5.946 22.383 ( 22.320 20.695 -0.000) 30.438 22.649 ( 15.414 6.692 -0.000) 16.804 23.082 ( 8.099 2.117 -0.000) 8.371 23.656 ( 8.696 1.309 -0.000) 8.794 24.226 ( -8.454 -4.063 0.000) 9.380 24.336 ( -10.099 -10.046 0.000) 14.244 24.898 ( -2.896 4.638 0.000) 5.468 25.905 ( 3.600 15.780 0.000) 16.186 26.637 ( -8.418 -10.273 -0.000) 13.281 27.027 ( -14.093 -20.081 -0.000) 24.533 30.150 ( 12.056 -1.913 -0.000) 12.206 30.386 ( -3.521 7.594 0.000) 8.371 30.523 ( -2.704 -1.236 0.000) 2.973 31.328 ( 1.137 0.741 -0.000) 1.357 31.359 ( 0.494 0.058 -0.000) 0.497 31.364 ( 0.297 -0.269 -0.000) 0.401 32.885 ( -9.684 -6.726 0.000) 11.791 33.950 ( 7.488 2.277 -0.000) 7.826 34.203 ( -2.233 1.512 0.000) 2.696 34.396 ( 5.295 6.976 0.000) 8.758 34.484 ( 4.138 2.794 -0.000) 4.993 34.760 ( -1.374 -3.381 -0.000) 3.649======================= Grid point 227 (30/35) =======================q-point: (-0.33 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.688 ( 21.316 8.513 -8.513) 24.481 3.922 ( 26.009 -0.579 0.579) 26.022 4.397 ( 11.478 -7.737 7.737) 15.857 4.540 ( 5.918 11.528 -11.528) 17.344 4.798 ( -6.725 -2.327 2.327) 7.487 5.035 ( -0.959 4.113 -4.113) 5.896 5.724 ( 7.062 4.276 -4.276) 9.298 5.847 ( 6.983 0.226 -0.226) 6.991 6.012 ( -3.802 -6.640 6.640) 10.131 6.520 ( -0.467 3.637 -3.637) 5.165 6.638 ( 21.998 -4.394 4.394) 22.859 7.071 ( 14.803 -4.951 4.951) 16.375 7.199 ( 2.065 -9.906 9.906) 14.160 7.579 ( -13.550 3.168 -3.168) 14.271 7.850 ( 21.702 4.609 -4.609) 22.660 8.262 ( -0.631 2.390 -2.390) 3.439 8.290 ( 0.878 0.930 -0.930) 1.581 8.573 ( -9.067 5.892 -5.892) 12.315 9.253 ( -4.269 18.608 -18.608) 26.660 9.432 ( -3.544 5.675 -5.675) 8.773 9.873 ( 1.069 -0.666 0.666) 1.425 9.956 ( -0.410 4.475 -4.475) 6.343 10.078 ( 2.335 2.252 -2.252) 3.949 10.360 ( 5.582 -4.172 4.172) 8.122 10.683 ( -0.758 -2.096 2.096) 3.060 10.802 ( 1.537 -10.727 10.727) 15.248 10.822 ( -8.238 1.667 -1.667) 8.569 11.027 ( -6.983 -12.450 12.450) 18.942 11.554 ( -16.553 0.714 -0.714) 16.584 12.586 ( 5.703 6.332 -6.332) 10.617 13.126 ( -10.809 -8.128 8.128) 15.778 13.211 ( -13.752 -11.326 11.326) 21.111 13.324 ( 20.323 0.435 -0.435) 20.332 13.710 ( -0.160 4.972 -4.972) 7.034 13.791 ( -1.299 1.048 -1.048) 1.970 13.868 ( -2.334 -2.029 2.029) 3.699 15.501 ( -4.528 2.672 -2.672) 5.898 15.648 ( -19.374 0.847 -0.847) 19.411 16.575 ( -0.565 9.092 -9.092) 12.870 16.917 ( -2.916 -8.994 8.994) 13.049 17.045 ( -8.361 -9.313 9.313) 15.600 17.798 ( 4.351 12.672 -12.672) 18.441 18.106 ( 3.752 -5.590 5.590) 8.751 18.351 ( -8.338 -6.072 6.072) 11.969 20.609 ( 9.272 4.030 -4.030) 10.883 21.001 ( -0.533 -1.758 1.758) 2.543 21.102 ( -5.448 -0.923 0.923) 5.603 22.517 ( 21.022 13.859 -13.859) 28.742 22.731 ( 20.961 0.809 -0.809) 20.992 23.077 ( 8.778 1.410 -1.410) 9.001 23.652 ( 10.683 1.912 -1.912) 11.020 24.203 ( -8.841 -2.735 2.735) 9.650 24.264 ( -10.672 -5.893 5.893) 13.541 24.940 ( -5.122 2.664 -2.664) 6.359 26.110 ( -0.974 8.382 -8.382) 11.894 26.389 ( -7.146 5.171 -5.171) 10.224 26.962 ( -13.186 -22.625 22.625) 34.607 30.135 ( 13.090 -1.426 1.426) 13.244 30.463 ( -3.510 3.093 -3.093) 5.608 30.493 ( -3.337 0.978 -0.978) 3.612 31.332 ( 1.263 0.573 -0.573) 1.501 31.361 ( 0.543 -0.175 0.175) 0.597 31.361 ( 0.542 -0.194 0.194) 0.608 32.839 ( -10.045 -3.652 3.652) 11.295 33.965 ( 8.144 -0.383 0.383) 8.162 34.211 ( -3.074 2.731 -2.731) 4.936 34.457 ( 5.488 3.612 -3.612) 7.497 34.507 ( 3.636 1.428 -1.428) 4.159 34.723 ( -0.570 -1.563 1.563) 2.283======================= Grid point 236 (31/35) =======================q-point: (-0.44 0.56 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.747 ( 16.093 16.093 3.744) 23.065 4.090 ( -0.475 -0.475 -20.498) 20.509 4.544 ( 18.959 18.959 5.743) 27.420 4.652 ( -4.438 -4.438 8.636) 10.676 4.738 ( 6.112 6.112 0.435) 8.654 4.905 ( 3.538 3.538 -14.266) 15.118 5.753 ( 6.500 6.500 2.259) 9.465 5.886 ( 1.705 1.705 -5.516) 6.020 6.042 ( -7.687 -7.687 1.806) 11.020 6.544 ( 1.955 1.955 4.116) 4.958 6.700 ( -2.086 -2.086 -4.104) 5.054 7.282 ( -2.506 -2.506 7.017) 7.861 7.292 ( -0.221 -0.221 8.128) 8.134 7.436 ( -7.479 -7.479 -3.319) 11.085 8.024 ( 12.003 12.003 -2.457) 17.151 8.259 ( 4.177 4.177 -0.810) 5.962 8.306 ( -0.489 -0.489 -8.747) 8.775 8.577 ( 19.265 19.265 1.003) 27.263 8.842 ( 12.083 12.083 -1.739) 17.176 9.409 ( -7.135 -7.135 -20.488) 22.838 9.883 ( 0.613 0.613 0.131) 0.876 9.924 ( 0.617 0.617 -5.050) 5.125 10.080 ( 2.393 2.393 -2.767) 4.371 10.435 ( 3.321 3.321 8.806) 9.980 10.702 ( -1.757 -1.757 -0.131) 2.488 10.728 ( -2.862 -2.862 -1.818) 4.437 10.887 ( -6.298 -6.298 7.742) 11.801 11.164 ( -8.355 -8.355 11.815) 16.709 11.363 ( -10.847 -10.847 -0.773) 15.359 12.570 ( 3.931 3.931 -4.017) 6.859 13.087 ( -12.720 -12.720 14.807) 23.299 13.206 ( -18.045 -18.045 6.082) 26.234 13.501 ( 11.252 11.252 -0.181) 15.914 13.649 ( 4.449 4.449 -7.783) 10.008 13.787 ( 2.444 2.444 -0.928) 3.579 13.864 ( -1.928 -1.928 1.543) 3.133 15.444 ( -1.077 -1.077 1.345) 2.032 15.509 ( -6.417 -6.417 -1.344) 9.175 16.499 ( 5.533 5.533 -7.353) 10.738 16.990 ( -9.322 -9.322 10.125) 16.622 17.035 ( -8.490 -8.490 6.583) 13.693 17.731 ( 9.286 9.286 -14.599) 19.637 18.170 ( 0.674 0.674 11.730) 11.768 18.342 ( -8.242 -8.242 -0.668) 11.675 20.643 ( 6.672 6.672 -3.530) 10.075 21.017 ( -1.277 -1.277 2.587) 3.156 21.063 ( -3.566 -3.566 0.145) 5.045 22.562 ( 19.065 19.065 -13.752) 30.267 22.894 ( 13.017 13.017 4.995) 19.074 23.108 ( 3.935 3.935 -8.782) 10.397 23.713 ( 5.533 5.533 -4.573) 9.064 24.169 ( -5.946 -5.946 5.993) 10.326 24.228 ( -9.254 -9.254 3.217) 13.477 24.888 ( 0.020 0.020 0.723) 0.724 26.016 ( 8.331 8.331 4.772) 12.712 26.323 ( -7.130 -7.130 -18.574) 21.134 27.030 ( -19.104 -19.104 22.770) 35.333 30.286 ( 4.867 4.867 1.337) 7.012 30.362 ( 2.006 2.006 -0.893) 2.974 30.467 ( -1.870 -1.870 -3.196) 4.148 31.336 ( 0.962 0.962 -0.689) 1.525 31.365 ( 0.141 0.141 0.235) 0.308 31.367 ( 0.010 0.010 0.079) 0.080 32.796 ( -7.220 -7.220 3.781) 10.888 34.044 ( 4.369 4.369 1.698) 6.408 34.150 ( -0.591 -0.591 -4.144) 4.227 34.470 ( 5.530 5.530 -0.588) 7.842 34.518 ( 2.884 2.884 -2.928) 5.020 34.733 ( -1.573 -1.573 -0.061) 2.226======================= Grid point 316 (32/35) =======================q-point: (-0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.906 ( 32.114 -0.000 -0.000) 32.114 3.906 ( 32.114 -0.000 -0.000) 32.114 4.177 ( -3.616 0.000 0.000) 3.616 4.783 ( -0.287 0.000 0.000) 0.287 4.783 ( -0.287 0.000 0.000) 0.287 5.021 ( 11.329 -0.000 -0.000) 11.329 5.837 ( 5.919 -0.000 -0.000) 5.919 5.837 ( 5.919 -0.000 -0.000) 5.919 5.870 ( -4.669 0.000 0.000) 4.669 6.560 ( 34.951 -0.000 -0.000) 34.951 6.633 ( -10.371 0.000 0.000) 10.371 7.009 ( 9.947 -0.000 -0.000) 9.947 7.009 ( 9.947 -0.000 -0.000) 9.947 7.627 ( -17.489 0.000 0.000) 17.489 7.931 ( 21.402 -0.000 -0.000) 21.402 8.288 ( -1.728 0.000 0.000) 1.728 8.288 ( -1.728 0.000 0.000) 1.728 8.654 ( -10.453 0.000 0.000) 10.453 9.532 ( -3.493 0.000 0.000) 3.493 9.532 ( -3.493 0.000 0.000) 3.493 9.865 ( 4.526 -0.000 -0.000) 4.526 10.135 ( 5.851 -0.000 -0.000) 5.851 10.135 ( 5.851 -0.000 -0.000) 5.851 10.261 ( 1.253 -0.000 -0.000) 1.253 10.471 ( 1.857 -0.000 -0.000) 1.857 10.708 ( -2.085 0.000 0.000) 2.085 10.846 ( -9.094 0.000 0.000) 9.094 10.846 ( -9.094 0.000 0.000) 9.094 11.565 ( -17.420 0.000 0.000) 17.420 12.706 ( 4.238 -0.000 -0.000) 4.238 13.011 ( -16.468 0.000 0.000) 16.468 13.011 ( -16.468 0.000 0.000) 16.468 13.336 ( 25.566 -0.000 -0.000) 25.566 13.803 ( -1.553 0.000 0.000) 1.553 13.803 ( -1.553 0.000 0.000) 1.553 13.824 ( 2.868 -0.000 -0.000) 2.868 15.545 ( -8.311 0.000 0.000) 8.311 15.658 ( -23.141 0.000 0.000) 23.141 16.786 ( -2.513 0.000 0.000) 2.513 16.786 ( -2.513 0.000 0.000) 2.513 16.834 ( -5.056 0.000 0.000) 5.056 18.028 ( 5.041 -0.000 -0.000) 5.041 18.028 ( 5.041 -0.000 -0.000) 5.041 18.212 ( -7.619 0.000 0.000) 7.619 20.661 ( 8.007 -0.000 -0.000) 8.007 20.977 ( -0.676 0.000 0.000) 0.676 21.089 ( -5.377 0.000 0.000) 5.377 22.744 ( 21.811 -0.000 -0.000) 21.811 22.744 ( 21.811 -0.000 -0.000) 21.811 23.069 ( 13.087 -0.000 -0.000) 13.087 23.670 ( 11.854 -0.000 -0.000) 11.854 24.173 ( -10.439 0.000 0.000) 10.439 24.173 ( -10.439 0.000 0.000) 10.439 24.989 ( -7.954 0.000 0.000) 7.954 26.409 ( -7.865 0.000 0.000) 7.865 26.459 ( -7.596 0.000 0.000) 7.596 26.459 ( -7.596 0.000 0.000) 7.596 30.115 ( 13.623 -0.000 -0.000) 13.623 30.506 ( -3.506 0.000 0.000) 3.506 30.506 ( -3.506 0.000 0.000) 3.506 31.340 ( 1.322 -0.000 -0.000) 1.322 31.359 ( 0.727 -0.000 -0.000) 0.727 31.359 ( 0.727 -0.000 -0.000) 0.727 32.790 ( -10.354 0.000 0.000) 10.354 33.957 ( 8.135 -0.000 -0.000) 8.135 34.248 ( -3.664 0.000 0.000) 3.664 34.527 ( 5.084 -0.000 -0.000) 5.084 34.527 ( 5.084 -0.000 -0.000) 5.084 34.682 ( -0.866 0.000 0.000) 0.866======================= Grid point 325 (33/35) =======================q-point: (-0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.955 ( 12.639 17.645 0.000) 21.704 4.223 ( 9.009 -4.053 -0.000) 9.879 4.386 ( -1.048 -13.551 -0.000) 13.591 4.774 ( 15.749 16.056 -0.000) 22.490 4.853 ( 18.569 5.396 -0.000) 19.337 5.114 ( 4.248 7.811 0.000) 8.891 5.798 ( 2.837 3.659 0.000) 4.630 5.893 ( -1.214 -1.728 -0.000) 2.112 5.944 ( -0.225 -6.862 -0.000) 6.865 6.536 ( 0.955 0.895 -0.000) 1.309 6.746 ( -2.518 2.644 0.000) 3.651 7.133 ( 2.951 -6.066 -0.000) 6.746 7.172 ( 0.732 -9.317 -0.000) 9.346 7.394 ( -15.574 -1.303 0.000) 15.628 8.191 ( 14.305 10.389 -0.000) 17.679 8.304 ( 5.699 0.517 -0.000) 5.722 8.355 ( 4.861 -0.913 -0.000) 4.946 8.647 ( 23.883 -0.601 -0.000) 23.891 9.228 ( -6.118 32.114 0.000) 32.692 9.496 ( -6.603 -5.041 0.000) 8.308 9.908 ( 4.030 2.570 -0.000) 4.780 10.046 ( 2.662 8.770 0.000) 9.165 10.199 ( 6.415 3.481 -0.000) 7.299 10.303 ( 1.379 -0.304 -0.000) 1.412 10.685 ( -1.251 -2.511 -0.000) 2.806 10.698 ( -0.084 -8.197 -0.000) 8.197 10.752 ( -5.399 -2.755 0.000) 6.062 10.848 ( -4.426 -18.775 -0.000) 19.290 11.297 ( -22.530 -1.464 0.000) 22.577 12.639 ( -3.353 3.434 0.000) 4.800 12.835 ( -15.290 -7.584 0.000) 17.068 12.925 ( -16.804 -16.074 0.000) 23.254 13.604 ( 16.915 4.188 -0.000) 17.425 13.782 ( 3.224 5.085 0.000) 6.021 13.811 ( 2.596 1.250 -0.000) 2.881 13.857 ( 1.475 0.611 -0.000) 1.596 15.427 ( -6.717 -0.024 0.000) 6.717 15.449 ( -10.343 -3.123 0.000) 10.804 16.651 ( 1.128 7.702 0.000) 7.784 16.797 ( -4.528 -6.377 -0.000) 7.821 16.881 ( -6.256 -8.591 -0.000) 10.627 17.981 ( 4.629 9.262 0.000) 10.355 18.076 ( 2.911 0.995 -0.000) 3.076 18.239 ( -4.341 -8.228 -0.000) 9.303 20.727 ( 5.208 2.915 -0.000) 5.969 20.979 ( -0.664 -1.524 -0.000) 1.662 21.030 ( -4.345 -1.247 0.000) 4.520 22.920 ( 20.141 14.140 -0.000) 24.609 22.973 ( 17.328 7.178 -0.000) 18.755 23.210 ( 7.202 1.576 -0.000) 7.373 23.791 ( 7.305 1.833 -0.000) 7.532 24.066 ( -7.855 -3.007 0.000) 8.411 24.094 ( -8.604 -6.584 0.000) 10.834 24.897 ( -2.914 1.349 0.000) 3.211 26.124 ( -0.190 13.029 0.000) 13.030 26.396 ( -8.904 -6.787 0.000) 11.196 26.570 ( -13.381 -18.480 -0.000) 22.816 30.286 ( 10.395 -0.835 -0.000) 10.428 30.432 ( -2.496 4.875 0.000) 5.477 30.473 ( -2.337 -0.984 0.000) 2.535 31.352 ( 1.026 0.558 -0.000) 1.168 31.366 ( 0.364 0.096 -0.000) 0.376 31.367 ( 0.304 -0.032 -0.000) 0.306 32.694 ( -7.650 -3.957 0.000) 8.613 34.058 ( 6.236 0.141 -0.000) 6.238 34.187 ( -3.149 1.513 0.000) 3.493 34.549 ( 4.718 4.954 -0.000) 6.841 34.576 ( 4.105 2.087 -0.000) 4.605 34.697 ( -1.336 -2.916 -0.000) 3.208======================= Grid point 335 (34/35) =======================q-point: (-0.44 -0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.117 ( 2.617 2.617 -13.402) 13.904 4.117 ( 9.807 9.807 0.978) 13.904 4.435 ( -8.625 -8.625 8.625) 14.940 5.000 ( 9.738 9.738 -13.192) 19.071 5.000 ( 12.041 12.041 -8.587) 19.071 5.065 ( 9.906 9.906 -9.906) 17.159 5.872 ( -1.877 -1.877 -3.632) 4.498 5.872 ( 1.796 1.796 3.713) 4.498 5.904 ( -2.966 -2.966 2.966) 5.137 6.618 ( -3.534 -3.534 -6.405) 8.124 6.618 ( 3.092 3.092 6.846) 8.124 7.197 ( -5.984 -5.984 4.057) 9.384 7.197 ( -4.699 -4.699 6.626) 9.384 7.217 ( -5.832 -5.832 5.832) 10.101 8.281 ( 6.501 6.501 -6.501) 11.259 8.346 ( 2.105 2.105 -4.376) 5.292 8.346 ( 3.619 3.619 -1.347) 5.292 9.119 ( 3.220 3.220 -25.060) 25.471 9.119 ( 17.780 17.780 4.060) 25.471 9.277 ( 1.532 1.532 -1.532) 2.653 9.983 ( 3.826 3.826 -10.461) 11.778 9.983 ( 8.250 8.250 -1.615) 11.778 10.144 ( 2.848 2.848 -2.848) 4.934 10.471 ( -2.496 -2.496 2.496) 4.324 10.665 ( -1.597 -1.597 -0.333) 2.283 10.665 ( -0.310 -0.310 2.241) 2.283 10.740 ( -4.415 -4.415 4.415) 7.647 10.978 ( -17.674 -17.674 -0.980) 25.014 10.978 ( -5.238 -5.238 23.892) 25.014 12.585 ( -1.146 -1.146 1.146) 1.984 12.777 ( -12.221 -12.221 8.338) 19.190 12.777 ( -9.633 -9.633 13.516) 19.190 13.757 ( 3.391 3.391 -8.791) 10.014 13.757 ( 6.991 6.991 -1.591) 10.014 13.843 ( 1.300 1.300 -1.300) 2.252 13.873 ( 1.710 1.710 -1.710) 2.962 15.377 ( -3.167 -3.167 2.985) 5.382 15.377 ( -3.046 -3.046 3.228) 5.382 16.629 ( 4.250 4.250 -4.250) 7.360 16.819 ( -6.461 -6.461 2.798) 9.556 16.819 ( -4.019 -4.019 7.682) 9.556 17.969 ( 7.589 7.589 -7.589) 13.145 18.175 ( -4.340 -4.340 -1.182) 6.251 18.175 ( -0.659 -0.659 6.181) 6.251 20.761 ( 2.560 2.560 -2.560) 4.435 20.987 ( -1.970 -1.970 0.314) 2.804 20.987 ( -0.866 -0.866 2.523) 2.804 23.018 ( 14.078 14.078 -14.078) 24.384 23.200 ( 2.804 2.804 -11.235) 11.914 23.200 ( 8.424 8.424 0.006) 11.914 23.839 ( 3.396 3.396 -3.396) 5.882 24.024 ( -5.610 -5.610 4.200) 8.977 24.024 ( -4.670 -4.670 6.080) 8.977 24.878 ( -0.405 -0.405 0.405) 0.701 26.189 ( -2.112 -2.112 -7.586) 8.154 26.189 ( 4.354 4.354 5.345) 8.154 26.549 ( -15.685 -15.685 15.685) 27.168 30.397 ( 0.216 0.216 -4.535) 4.546 30.397 ( 3.095 3.095 1.224) 4.546 30.435 ( -0.126 -0.126 0.126) 0.218 31.358 ( 0.617 0.617 -0.617) 1.069 31.369 ( 0.082 0.082 -0.098) 0.152 31.369 ( 0.093 0.093 -0.076) 0.152 32.642 ( -4.078 -4.078 4.078) 7.064 34.132 ( -0.582 -0.582 -3.550) 3.644 34.132 ( 2.173 2.173 1.960) 3.644 34.592 ( 2.428 2.428 -3.702) 5.050 34.592 ( 3.278 3.278 -2.004) 5.050 34.691 ( -1.518 -1.518 1.518) 2.629======================= Grid point 424 (35/35) =======================q-point: (-0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 4.219 ( 3.224 -0.000 -0.000) 3.224 4.246 ( 0.197 -0.000 -0.000) 0.197 4.246 ( 0.197 -0.000 -0.000) 0.197 5.154 ( 18.738 -0.000 -0.000) 18.738 5.154 ( 18.738 -0.000 -0.000) 18.738 5.267 ( 4.920 -0.000 -0.000) 4.920 5.822 ( 2.322 -0.000 -0.000) 2.322 5.878 ( -2.907 0.000 0.000) 2.907 5.878 ( -2.907 0.000 0.000) 2.907 6.555 ( 3.556 -0.000 -0.000) 3.556 6.676 ( -10.190 0.000 0.000) 10.190 7.084 ( -1.663 0.000 0.000) 1.663 7.084 ( -1.663 0.000 0.000) 1.663 7.174 ( -13.660 0.000 0.000) 13.660 8.373 ( 5.254 -0.000 -0.000) 5.254 8.373 ( 5.254 -0.000 -0.000) 5.254 8.410 ( 0.826 -0.000 -0.000) 0.826 9.088 ( 33.888 -0.000 -0.000) 33.888 9.371 ( -5.604 0.000 0.000) 5.604 9.371 ( -5.604 0.000 0.000) 5.604 10.055 ( 15.361 -0.000 -0.000) 15.361 10.289 ( 0.635 -0.000 -0.000) 0.635 10.300 ( 4.291 -0.000 -0.000) 4.291 10.300 ( 4.291 -0.000 -0.000) 4.291 10.513 ( 1.734 -0.000 -0.000) 1.734 10.664 ( -1.630 0.000 0.000) 1.630 10.673 ( -3.356 0.000 0.000) 3.356 10.673 ( -3.356 0.000 0.000) 3.356 10.909 ( -32.724 0.000 0.000) 32.724 12.593 ( -6.834 0.000 0.000) 6.834 12.607 ( -9.436 0.000 0.000) 9.436 12.607 ( -9.436 0.000 0.000) 9.436 13.810 ( 8.779 -0.000 -0.000) 8.779 13.854 ( 2.049 -0.000 -0.000) 2.049 13.854 ( 2.049 -0.000 -0.000) 2.049 13.903 ( 2.846 -0.000 -0.000) 2.846 15.329 ( -4.091 0.000 0.000) 4.091 15.337 ( -4.857 0.000 0.000) 4.857 16.727 ( -1.345 0.000 0.000) 1.345 16.727 ( -1.345 0.000 0.000) 1.345 16.733 ( -2.155 0.000 0.000) 2.155 18.114 ( 1.512 -0.000 -0.000) 1.512 18.114 ( 1.512 -0.000 -0.000) 1.512 18.126 ( -0.519 0.000 0.000) 0.519 20.793 ( 2.249 -0.000 -0.000) 2.249 20.960 ( -0.368 0.000 0.000) 0.368 20.975 ( -2.531 0.000 0.000) 2.531 23.241 ( 12.507 -0.000 -0.000) 12.507 23.241 ( 12.507 -0.000 -0.000) 12.507 23.304 ( 4.065 -0.000 -0.000) 4.065 23.881 ( 3.916 -0.000 -0.000) 3.916 23.949 ( -5.747 0.000 0.000) 5.747 23.949 ( -5.747 0.000 0.000) 5.747 24.874 ( -1.153 0.000 0.000) 1.153 26.236 ( -4.003 0.000 0.000) 4.003 26.248 ( -5.710 0.000 0.000) 5.710 26.248 ( -5.710 0.000 0.000) 5.710 30.392 ( 5.882 -0.000 -0.000) 5.882 30.441 ( -1.282 0.000 0.000) 1.282 30.441 ( -1.282 0.000 0.000) 1.282 31.367 ( 0.615 -0.000 -0.000) 0.615 31.370 ( 0.174 -0.000 -0.000) 0.174 31.370 ( 0.174 -0.000 -0.000) 0.174 32.586 ( -4.199 0.000 0.000) 4.199 34.123 ( 3.525 -0.000 -0.000) 3.525 34.162 ( -2.073 0.000 0.000) 2.073 34.637 ( 2.451 -0.000 -0.000) 2.451 34.637 ( 2.451 -0.000 -0.000) 2.451 34.658 ( -0.650 0.000 0.000) 0.650=================== 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 3/50301 10.0 4302.177 4302.177 4302.177 0.000 -0.000 -0.000 3/50301 20.0 7224.265 7224.265 7224.265 0.000 -0.000 -0.000 3/50301 30.0 2862.146 2862.146 2862.146 0.000 -0.000 -0.000 3/50301 40.0 1378.043 1378.043 1378.043 0.000 -0.000 -0.000 3/50301 50.0 776.222 776.222 776.222 0.000 -0.000 -0.000 3/50301 60.0 491.208 491.208 491.208 0.000 -0.000 -0.000 3/50301 70.0 339.240 339.240 339.240 0.000 -0.000 -0.000 3/50301 80.0 250.281 250.281 250.281 0.000 -0.000 -0.000 3/50301 90.0 194.195 194.195 194.195 0.000 -0.000 -0.000 3/50301 100.0 156.649 156.649 156.649 0.000 -0.000 -0.000 3/50301 110.0 130.253 130.253 130.253 0.000 -0.000 -0.000 3/50301 120.0 110.931 110.931 110.931 0.000 -0.000 -0.000 3/50301 130.0 96.303 96.303 96.303 0.000 -0.000 -0.000 3/50301 140.0 84.915 84.915 84.915 0.000 -0.000 -0.000 3/50301 150.0 75.835 75.835 75.835 0.000 -0.000 -0.000 3/50301 160.0 68.448 68.448 68.448 0.000 -0.000 -0.000 3/50301 170.0 62.334 62.334 62.334 0.000 -0.000 -0.000 3/50301 180.0 57.197 57.197 57.197 0.000 -0.000 -0.000 3/50301 190.0 52.826 52.826 52.826 0.000 -0.000 -0.000 3/50301 200.0 49.063 49.063 49.063 0.000 -0.000 -0.000 3/50301 210.0 45.792 45.792 45.792 0.000 -0.000 -0.000 3/50301 220.0 42.924 42.924 42.924 0.000 -0.000 -0.000 3/50301 230.0 40.389 40.389 40.389 0.000 -0.000 -0.000 3/50301 240.0 38.134 38.134 38.134 0.000 -0.000 -0.000 3/50301 250.0 36.115 36.115 36.115 0.000 -0.000 -0.000 3/50301 260.0 34.297 34.297 34.297 0.000 -0.000 -0.000 3/50301 270.0 32.652 32.652 32.652 0.000 -0.000 -0.000 3/50301 280.0 31.157 31.157 31.157 0.000 -0.000 -0.000 3/50301 290.0 29.792 29.792 29.792 0.000 -0.000 -0.000 3/50301 300.0 28.542 28.542 28.542 0.000 -0.000 -0.000 3/50301 310.0 27.392 27.392 27.392 0.000 -0.000 -0.000 3/50301 320.0 26.331 26.331 26.331 0.000 -0.000 -0.000 3/50301 330.0 25.349 25.349 25.349 0.000 -0.000 -0.000 3/50301 340.0 24.439 24.439 24.439 0.000 -0.000 -0.000 3/50301 350.0 23.591 23.591 23.591 0.000 -0.000 -0.000 3/50301 360.0 22.801 22.801 22.801 0.000 -0.000 -0.000 3/50301 370.0 22.063 22.063 22.063 0.000 -0.000 -0.000 3/50301 380.0 21.371 21.371 21.371 0.000 -0.000 -0.000 3/50301 390.0 20.722 20.722 20.722 0.000 -0.000 -0.000 3/50301 400.0 20.111 20.111 20.111 0.000 -0.000 -0.000 3/50301 410.0 19.536 19.536 19.536 0.000 -0.000 -0.000 3/50301 420.0 18.994 18.994 18.994 0.000 -0.000 -0.000 3/50301 430.0 18.481 18.481 18.481 0.000 -0.000 -0.000 3/50301 440.0 17.996 17.996 17.996 0.000 -0.000 -0.000 3/50301 450.0 17.535 17.535 17.535 0.000 -0.000 -0.000 3/50301 460.0 17.099 17.099 17.099 0.000 -0.000 -0.000 3/50301 470.0 16.683 16.683 16.683 0.000 -0.000 -0.000 3/50301 480.0 16.288 16.288 16.288 0.000 -0.000 -0.000 3/50301 490.0 15.912 15.912 15.912 0.000 -0.000 -0.000 3/50301 500.0 15.553 15.553 15.553 0.000 -0.000 -0.000 3/50301 510.0 15.210 15.210 15.210 0.000 -0.000 -0.000 3/50301 520.0 14.882 14.882 14.882 0.000 -0.000 -0.000 3/50301 530.0 14.568 14.568 14.568 0.000 -0.000 -0.000 3/50301 540.0 14.268 14.268 14.268 0.000 -0.000 -0.000 3/50301 550.0 13.980 13.980 13.980 0.000 -0.000 -0.000 3/50301 560.0 13.703 13.703 13.703 0.000 -0.000 -0.000 3/50301 570.0 13.438 13.438 13.438 0.000 -0.000 -0.000 3/50301 580.0 13.183 13.183 13.183 0.000 -0.000 -0.000 3/50301 590.0 12.937 12.937 12.937 0.000 -0.000 -0.000 3/50301 600.0 12.701 12.701 12.701 0.000 -0.000 -0.000 3/50301 610.0 12.473 12.473 12.473 0.000 -0.000 -0.000 3/50301 620.0 12.254 12.254 12.254 0.000 -0.000 -0.000 3/50301 630.0 12.042 12.042 12.042 0.000 -0.000 -0.000 3/50301 640.0 11.838 11.838 11.838 0.000 -0.000 -0.000 3/50301 650.0 11.641 11.641 11.641 0.000 -0.000 -0.000 3/50301 660.0 11.450 11.450 11.450 0.000 -0.000 -0.000 3/50301 670.0 11.266 11.266 11.266 0.000 -0.000 -0.000 3/50301 680.0 11.087 11.087 11.087 0.000 -0.000 -0.000 3/50301 690.0 10.914 10.914 10.914 0.000 -0.000 -0.000 3/50301 700.0 10.747 10.747 10.747 0.000 -0.000 -0.000 3/50301 710.0 10.585 10.585 10.585 0.000 -0.000 -0.000 3/50301 720.0 10.428 10.428 10.428 0.000 -0.000 -0.000 3/50301 730.0 10.275 10.275 10.275 0.000 -0.000 -0.000 3/50301 740.0 10.127 10.127 10.127 0.000 -0.000 -0.000 3/50301 750.0 9.983 9.983 9.983 0.000 -0.000 -0.000 3/50301 760.0 9.844 9.844 9.844 0.000 -0.000 -0.000 3/50301 770.0 9.708 9.708 9.708 0.000 -0.000 -0.000 3/50301 780.0 9.576 9.576 9.576 0.000 -0.000 -0.000 3/50301 790.0 9.448 9.448 9.448 0.000 -0.000 -0.000 3/50301 800.0 9.323 9.323 9.323 0.000 -0.000 -0.000 3/50301 810.0 9.201 9.201 9.201 0.000 -0.000 -0.000 3/50301 820.0 9.083 9.083 9.083 0.000 -0.000 -0.000 3/50301 830.0 8.967 8.967 8.967 0.000 -0.000 -0.000 3/50301 840.0 8.855 8.855 8.855 0.000 -0.000 -0.000 3/50301 850.0 8.746 8.746 8.746 0.000 -0.000 -0.000 3/50301 860.0 8.639 8.639 8.639 0.000 -0.000 -0.000 3/50301 870.0 8.535 8.535 8.535 0.000 -0.000 -0.000 3/50301 880.0 8.433 8.433 8.433 0.000 -0.000 -0.000 3/50301 890.0 8.334 8.334 8.334 0.000 -0.000 -0.000 3/50301 900.0 8.237 8.237 8.237 0.000 -0.000 -0.000 3/50301 910.0 8.142 8.142 8.142 0.000 -0.000 -0.000 3/50301 920.0 8.050 8.050 8.050 0.000 -0.000 -0.000 3/50301 930.0 7.960 7.960 7.960 0.000 -0.000 -0.000 3/50301 940.0 7.871 7.871 7.871 0.000 -0.000 -0.000 3/50301 950.0 7.785 7.785 7.785 0.000 -0.000 -0.000 3/50301 960.0 7.701 7.701 7.701 0.000 -0.000 -0.000 3/50301 970.0 7.618 7.618 7.618 0.000 -0.000 -0.000 3/50301 980.0 7.537 7.537 7.537 0.000 -0.000 -0.000 3/50301 990.0 7.458 7.458 7.458 0.000 -0.000 -0.000 3/50301 1000.0 7.381 7.381 7.381 0.000 -0.000 -0.000 3/50301Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 21:19:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|