# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ceac1d2f-120c-49d9-95a8-db3083f32dcc/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 SrLaI5 / P2_1/m (11) / materials id 755393](https://mdr.nims.go.jp/datasets/9e051f98-3b62-4b1b-b93c-ff79c40a3702) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 23:41:49]-------------------------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: [2 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/m (11)Number of symmetry operations in supercell: 32------------------------------ primitive cell ------------------------------Lattice vectors: a 8.391014530504130 0.000000000000000 0.000000000000000 b 0.000000000000000 4.512667500000001 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): *1 Sr 0.55428613702084 0.25000000000000 0.35296819403003 87.620 2 Sr 0.44571386297916 0.75000000000000 0.64703180596997 87.620 *3 La 0.95395154274830 0.75000000000000 0.15964661225194 138.905 4 La 0.04604845725170 0.25000000000000 0.84035338774806 138.905 *5 I 0.96119129959922 0.25000000000000 0.31700176491995 126.904 *6 I 0.83897714252544 0.75000000000000 0.94032041465741 126.904 *7 I 0.70679314986766 0.75000000000000 0.48418364084420 126.904 *8 I 0.67000894558951 0.25000000000000 0.12637975647263 126.904 *9 I 0.67664164983401 0.25000000000000 0.74171924010423 126.904 10 I 0.32335835016599 0.75000000000000 0.25828075989576 126.904 11 I 0.32999105441049 0.75000000000000 0.87362024352737 126.904 12 I 0.29320685013234 0.25000000000000 0.51581635915580 126.904 13 I 0.16102285747456 0.25000000000000 0.05967958534259 126.904 14 I 0.03880870040078 0.75000000000000 0.68299823508005 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.391014530504130 0.000000000000000 0.000000000000000 b 0.000000000000000 4.512667500000001 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): *1 Sr 0.55428613702084 0.25000000000000 0.35296819403003 87.620 > 1 2 Sr 0.44571386297916 0.75000000000000 0.64703180596997 87.620 > 2 *3 La 0.95395154274830 0.75000000000000 0.15964661225194 138.905 > 3 4 La 0.04604845725170 0.25000000000000 0.84035338774806 138.905 > 4 *5 I 0.96119129959922 0.25000000000000 0.31700176491995 126.904 > 5 *6 I 0.83897714252544 0.75000000000000 0.94032041465741 126.904 > 6 *7 I 0.70679314986766 0.75000000000000 0.48418364084420 126.904 > 7 *8 I 0.67000894558951 0.25000000000000 0.12637975647263 126.904 > 8 *9 I 0.67664164983401 0.25000000000000 0.74171924010423 126.904 > 9 10 I 0.32335835016599 0.75000000000000 0.25828075989576 126.904 > 10 11 I 0.32999105441049 0.75000000000000 0.87362024352737 126.904 > 11 12 I 0.29320685013234 0.25000000000000 0.51581635915580 126.904 > 12 13 I 0.16102285747456 0.25000000000000 0.05967958534259 126.904 > 13 14 I 0.03880870040078 0.75000000000000 0.68299823508005 126.904 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 16.782029061008259 0.000000000000000 0.000000000000000 b 0.000000000000000 18.050670000000004 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): *1 Sr 0.27714306851042 0.06250000000000 0.35296819403003 87.620 > 1 2 Sr 0.77714306851042 0.06250000000000 0.35296819403003 87.620 > 1 3 Sr 0.27714306851042 0.31250000000000 0.35296819403003 87.620 > 1 4 Sr 0.77714306851042 0.31250000000000 0.35296819403003 87.620 > 1 5 Sr 0.27714306851042 0.56250000000000 0.35296819403003 87.620 > 1 6 Sr 0.77714306851042 0.56250000000000 0.35296819403003 87.620 > 1 7 Sr 0.27714306851042 0.81250000000000 0.35296819403003 87.620 > 1 8 Sr 0.77714306851042 0.81250000000000 0.35296819403003 87.620 > 1 9 Sr 0.22285693148958 0.18750000000000 0.64703180596997 87.620 > 2 10 Sr 0.72285693148958 0.18750000000000 0.64703180596997 87.620 > 2 11 Sr 0.22285693148958 0.43750000000000 0.64703180596997 87.620 > 2 12 Sr 0.72285693148958 0.43750000000000 0.64703180596997 87.620 > 2 13 Sr 0.22285693148958 0.68750000000000 0.64703180596997 87.620 > 2 14 Sr 0.72285693148958 0.68750000000000 0.64703180596997 87.620 > 2 15 Sr 0.22285693148958 0.93750000000000 0.64703180596997 87.620 > 2 16 Sr 0.72285693148958 0.93750000000000 0.64703180596997 87.620 > 2 *17 La 0.47697577137415 0.18750000000000 0.15964661225194 138.905 > 3 18 La 0.97697577137415 0.18750000000000 0.15964661225194 138.905 > 3 19 La 0.47697577137415 0.43750000000000 0.15964661225194 138.905 > 3 20 La 0.97697577137415 0.43750000000000 0.15964661225194 138.905 > 3 21 La 0.47697577137415 0.68750000000000 0.15964661225194 138.905 > 3 22 La 0.97697577137415 0.68750000000000 0.15964661225194 138.905 > 3 23 La 0.47697577137415 0.93750000000000 0.15964661225194 138.905 > 3 24 La 0.97697577137415 0.93750000000000 0.15964661225194 138.905 > 3 25 La 0.02302422862585 0.06250000000000 0.84035338774806 138.905 > 4 26 La 0.52302422862585 0.06250000000000 0.84035338774806 138.905 > 4 27 La 0.02302422862585 0.31250000000000 0.84035338774806 138.905 > 4 28 La 0.52302422862585 0.31250000000000 0.84035338774806 138.905 > 4 29 La 0.02302422862585 0.56250000000000 0.84035338774806 138.905 > 4 30 La 0.52302422862585 0.56250000000000 0.84035338774806 138.905 > 4 31 La 0.02302422862585 0.81250000000000 0.84035338774806 138.905 > 4 32 La 0.52302422862585 0.81250000000000 0.84035338774806 138.905 > 4 *33 I 0.48059564979961 0.06250000000000 0.31700176491995 126.904 > 5 34 I 0.98059564979961 0.06250000000000 0.31700176491995 126.904 > 5 35 I 0.48059564979961 0.31250000000000 0.31700176491995 126.904 > 5 36 I 0.98059564979961 0.31250000000000 0.31700176491995 126.904 > 5 37 I 0.48059564979961 0.56250000000000 0.31700176491995 126.904 > 5 38 I 0.98059564979961 0.56250000000000 0.31700176491995 126.904 > 5 39 I 0.48059564979961 0.81250000000000 0.31700176491995 126.904 > 5 40 I 0.98059564979961 0.81250000000000 0.31700176491995 126.904 > 5 *41 I 0.41948857126272 0.18750000000000 0.94032041465741 126.904 > 6 42 I 0.91948857126272 0.18750000000000 0.94032041465741 126.904 > 6 43 I 0.41948857126272 0.43750000000000 0.94032041465741 126.904 > 6 44 I 0.91948857126272 0.43750000000000 0.94032041465741 126.904 > 6 45 I 0.41948857126272 0.68750000000000 0.94032041465741 126.904 > 6 46 I 0.91948857126272 0.68750000000000 0.94032041465741 126.904 > 6 47 I 0.41948857126272 0.93750000000000 0.94032041465741 126.904 > 6 48 I 0.91948857126272 0.93750000000000 0.94032041465741 126.904 > 6 *49 I 0.35339657493383 0.18750000000000 0.48418364084420 126.904 > 7 50 I 0.85339657493383 0.18750000000000 0.48418364084420 126.904 > 7 51 I 0.35339657493383 0.43750000000000 0.48418364084420 126.904 > 7 52 I 0.85339657493383 0.43750000000000 0.48418364084420 126.904 > 7 53 I 0.35339657493383 0.68750000000000 0.48418364084420 126.904 > 7 54 I 0.85339657493383 0.68750000000000 0.48418364084420 126.904 > 7 55 I 0.35339657493383 0.93750000000000 0.48418364084420 126.904 > 7 56 I 0.85339657493383 0.93750000000000 0.48418364084420 126.904 > 7 *57 I 0.33500447279475 0.06250000000000 0.12637975647263 126.904 > 8 58 I 0.83500447279475 0.06250000000000 0.12637975647263 126.904 > 8 59 I 0.33500447279475 0.31250000000000 0.12637975647263 126.904 > 8 60 I 0.83500447279475 0.31250000000000 0.12637975647263 126.904 > 8 61 I 0.33500447279475 0.56250000000000 0.12637975647263 126.904 > 8 62 I 0.83500447279475 0.56250000000000 0.12637975647263 126.904 > 8 63 I 0.33500447279475 0.81250000000000 0.12637975647263 126.904 > 8 64 I 0.83500447279475 0.81250000000000 0.12637975647263 126.904 > 8 *65 I 0.33832082491700 0.06250000000000 0.74171924010423 126.904 > 9 66 I 0.83832082491700 0.06250000000000 0.74171924010423 126.904 > 9 67 I 0.33832082491700 0.31250000000000 0.74171924010423 126.904 > 9 68 I 0.83832082491700 0.31250000000000 0.74171924010423 126.904 > 9 69 I 0.33832082491700 0.56250000000000 0.74171924010423 126.904 > 9 70 I 0.83832082491700 0.56250000000000 0.74171924010423 126.904 > 9 71 I 0.33832082491700 0.81250000000000 0.74171924010423 126.904 > 9 72 I 0.83832082491700 0.81250000000000 0.74171924010423 126.904 > 9 73 I 0.16167917508300 0.18750000000000 0.25828075989576 126.904 > 10 74 I 0.66167917508300 0.18750000000000 0.25828075989576 126.904 > 10 75 I 0.16167917508300 0.43750000000000 0.25828075989576 126.904 > 10 76 I 0.66167917508300 0.43750000000000 0.25828075989576 126.904 > 10 77 I 0.16167917508300 0.68750000000000 0.25828075989576 126.904 > 10 78 I 0.66167917508300 0.68750000000000 0.25828075989576 126.904 > 10 79 I 0.16167917508300 0.93750000000000 0.25828075989576 126.904 > 10 80 I 0.66167917508300 0.93750000000000 0.25828075989576 126.904 > 10 81 I 0.16499552720525 0.18750000000000 0.87362024352737 126.904 > 11 82 I 0.66499552720525 0.18750000000000 0.87362024352737 126.904 > 11 83 I 0.16499552720525 0.43750000000000 0.87362024352737 126.904 > 11 84 I 0.66499552720525 0.43750000000000 0.87362024352737 126.904 > 11 85 I 0.16499552720525 0.68750000000000 0.87362024352737 126.904 > 11 86 I 0.66499552720525 0.68750000000000 0.87362024352737 126.904 > 11 87 I 0.16499552720525 0.93750000000000 0.87362024352737 126.904 > 11 88 I 0.66499552720525 0.93750000000000 0.87362024352737 126.904 > 11 89 I 0.14660342506617 0.06250000000000 0.51581635915580 126.904 > 12 90 I 0.64660342506617 0.06250000000000 0.51581635915580 126.904 > 12 91 I 0.14660342506617 0.31250000000000 0.51581635915580 126.904 > 12 92 I 0.64660342506617 0.31250000000000 0.51581635915580 126.904 > 12 93 I 0.14660342506617 0.56250000000000 0.51581635915580 126.904 > 12 94 I 0.64660342506617 0.56250000000000 0.51581635915580 126.904 > 12 95 I 0.14660342506617 0.81250000000000 0.51581635915580 126.904 > 12 96 I 0.64660342506617 0.81250000000000 0.51581635915580 126.904 > 12 97 I 0.08051142873728 0.06250000000000 0.05967958534259 126.904 > 13 98 I 0.58051142873728 0.06250000000000 0.05967958534259 126.904 > 13 99 I 0.08051142873728 0.31250000000000 0.05967958534259 126.904 > 13 100 I 0.58051142873728 0.31250000000000 0.05967958534259 126.904 > 13 101 I 0.08051142873728 0.56250000000000 0.05967958534259 126.904 > 13 102 I 0.58051142873728 0.56250000000000 0.05967958534259 126.904 > 13 103 I 0.08051142873728 0.81250000000000 0.05967958534259 126.904 > 13 104 I 0.58051142873728 0.81250000000000 0.05967958534259 126.904 > 13 105 I 0.01940435020039 0.18750000000000 0.68299823508005 126.904 > 14 106 I 0.51940435020039 0.18750000000000 0.68299823508005 126.904 > 14 107 I 0.01940435020039 0.43750000000000 0.68299823508005 126.904 > 14 108 I 0.51940435020039 0.43750000000000 0.68299823508005 126.904 > 14 109 I 0.01940435020039 0.68750000000000 0.68299823508005 126.904 > 14 110 I 0.51940435020039 0.68750000000000 0.68299823508005 126.904 > 14 111 I 0.01940435020039 0.93750000000000 0.68299823508005 126.904 > 14 112 I 0.51940435020039 0.93750000000000 0.68299823508005 126.904 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6369841 0.0000000 0.0144264 0.0000000 5.1177351 0.0000000 0.0144356 0.0000000 4.8465117-------------------------- Born effective charges -------------------------- 1 Sr 2.5693239 0.0000000 -0.1373203 0.0000000 2.3468723 0.0000000 -0.1924743 0.0000000 2.7410283 2 Sr 2.5693239 0.0000000 -0.1373203 0.0000000 2.3468723 0.0000000 -0.1924743 0.0000000 2.7410283 3 La 2.7817895 0.0000000 0.2290252 0.0000000 4.6784674 0.0000000 0.1805504 0.0000000 3.1480044 4 La 2.7817895 0.0000000 0.2290252 0.0000000 4.6784674 0.0000000 0.1805504 0.0000000 3.1480044 5 I -0.7400328 0.0000000 0.1725461 0.0000000 -1.5306969 0.0000000 0.2661579 0.0000000 -1.0673362 6 I -0.5468138 0.0000000 0.2075230 0.0000000 -1.4895789 0.0000000 0.3030788 0.0000000 -1.3227932 7 I -0.9106547 0.0000000 0.0783688 0.0000000 -1.2484488 0.0000000 0.2292431 0.0000000 -1.6240257 8 I -1.1911786 0.0000000 0.1984106 0.0000000 -1.5157576 0.0000000 0.0949632 0.0000000 -0.8151700 9 I -1.9624335 0.0000000 -0.7485535 0.0000000 -1.2408575 0.0000000 -0.8815191 0.0000000 -1.0597076 10 I -1.9624335 0.0000000 -0.7485535 0.0000000 -1.2408575 0.0000000 -0.8815191 0.0000000 -1.0597076 11 I -1.1911786 0.0000000 0.1984106 0.0000000 -1.5157576 0.0000000 0.0949632 0.0000000 -0.8151700 12 I -0.9106547 0.0000000 0.0783688 0.0000000 -1.2484488 0.0000000 0.2292431 0.0000000 -1.6240257 13 I -0.5468138 0.0000000 0.2075230 0.0000000 -1.4895789 0.0000000 0.3030788 0.0000000 -1.3227932 14 I -0.7400328 0.0000000 0.1725461 0.0000000 -1.5306969 0.0000000 0.2661579 0.0000000 -1.0673362----------------------------------------------------------------------------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: 336/336Permutation basis: 7476/7476Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1918Number of blocks in projector: 1918Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 490Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 294Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 294Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 280Use standard eigh solver.Tree of FC basis block matrices:- (1918, 1884), data: False|-- (280, 273), data: True|-- (280, 273), data: True|-- (280, 273), data: True|-- (294, 294), data: True|-- (294, 294), data: True|-- (490, 477), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 480 - Time: 3.035Solver_block: 200 / 480 - Time: 3.050Solver_block: 300 / 480 - Time: 3.044Solver_block: 400 / 480 - Time: 3.050Solver_block: 480 / 480 - Time: 2.470Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.697--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336Permutation basis: 7476/7476Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1918Number of blocks in projector: 1918Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 490Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 294Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 294Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 280Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 280Use standard eigh solver.Tree of FC basis block matrices:- (1918, 1884), data: False|-- (280, 273), data: True|-- (280, 273), data: True|-- (280, 273), data: True|-- (294, 294), data: True|-- (294, 294), data: True|-- (490, 477), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 23:42:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:42:25]-------------------------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): [2 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/m (11)------------------------------ primitive cell ------------------------------Lattice vectors: a 8.391014530504130 0.000000000000000 0.000000000000000 b 0.000000000000000 4.512667500000001 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): 1 Sr 0.55428613702084 0.25000000000000 0.35296819403003 87.620 2 Sr 0.44571386297916 0.75000000000000 0.64703180596997 87.620 3 La 0.95395154274830 0.75000000000000 0.15964661225194 138.905 4 La 0.04604845725170 0.25000000000000 0.84035338774806 138.905 5 I 0.96119129959922 0.25000000000000 0.31700176491995 126.904 6 I 0.83897714252544 0.75000000000000 0.94032041465741 126.904 7 I 0.70679314986766 0.75000000000000 0.48418364084420 126.904 8 I 0.67000894558951 0.25000000000000 0.12637975647263 126.904 9 I 0.67664164983401 0.25000000000000 0.74171924010423 126.904 10 I 0.32335835016599 0.75000000000000 0.25828075989576 126.904 11 I 0.32999105441049 0.75000000000000 0.87362024352737 126.904 12 I 0.29320685013234 0.25000000000000 0.51581635915580 126.904 13 I 0.16102285747456 0.25000000000000 0.05967958534259 126.904 14 I 0.03880870040078 0.75000000000000 0.68299823508005 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 16.782029061008259 0.000000000000000 0.000000000000000 b 0.000000000000000 18.050670000000004 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): 1 Sr 0.27714306851042 0.06250000000000 0.35296819403003 87.620 > 1 2 Sr 0.77714306851042 0.06250000000000 0.35296819403003 87.620 > 1 3 Sr 0.27714306851042 0.31250000000000 0.35296819403003 87.620 > 1 4 Sr 0.77714306851042 0.31250000000000 0.35296819403003 87.620 > 1 5 Sr 0.27714306851042 0.56250000000000 0.35296819403003 87.620 > 1 6 Sr 0.77714306851042 0.56250000000000 0.35296819403003 87.620 > 1 7 Sr 0.27714306851042 0.81250000000000 0.35296819403003 87.620 > 1 8 Sr 0.77714306851042 0.81250000000000 0.35296819403003 87.620 > 1 9 Sr 0.22285693148958 0.18750000000000 0.64703180596997 87.620 > 9 10 Sr 0.72285693148958 0.18750000000000 0.64703180596997 87.620 > 9 11 Sr 0.22285693148958 0.43750000000000 0.64703180596997 87.620 > 9 12 Sr 0.72285693148958 0.43750000000000 0.64703180596997 87.620 > 9 13 Sr 0.22285693148958 0.68750000000000 0.64703180596997 87.620 > 9 14 Sr 0.72285693148958 0.68750000000000 0.64703180596997 87.620 > 9 15 Sr 0.22285693148958 0.93750000000000 0.64703180596997 87.620 > 9 16 Sr 0.72285693148958 0.93750000000000 0.64703180596997 87.620 > 9 17 La 0.47697577137415 0.18750000000000 0.15964661225194 138.905 > 17 18 La 0.97697577137415 0.18750000000000 0.15964661225194 138.905 > 17 19 La 0.47697577137415 0.43750000000000 0.15964661225194 138.905 > 17 20 La 0.97697577137415 0.43750000000000 0.15964661225194 138.905 > 17 21 La 0.47697577137415 0.68750000000000 0.15964661225194 138.905 > 17 22 La 0.97697577137415 0.68750000000000 0.15964661225194 138.905 > 17 23 La 0.47697577137415 0.93750000000000 0.15964661225194 138.905 > 17 24 La 0.97697577137415 0.93750000000000 0.15964661225194 138.905 > 17 25 La 0.02302422862585 0.06250000000000 0.84035338774806 138.905 > 25 26 La 0.52302422862585 0.06250000000000 0.84035338774806 138.905 > 25 27 La 0.02302422862585 0.31250000000000 0.84035338774806 138.905 > 25 28 La 0.52302422862585 0.31250000000000 0.84035338774806 138.905 > 25 29 La 0.02302422862585 0.56250000000000 0.84035338774806 138.905 > 25 30 La 0.52302422862585 0.56250000000000 0.84035338774806 138.905 > 25 31 La 0.02302422862585 0.81250000000000 0.84035338774806 138.905 > 25 32 La 0.52302422862585 0.81250000000000 0.84035338774806 138.905 > 25 33 I 0.48059564979961 0.06250000000000 0.31700176491995 126.904 > 33 34 I 0.98059564979961 0.06250000000000 0.31700176491995 126.904 > 33 35 I 0.48059564979961 0.31250000000000 0.31700176491995 126.904 > 33 36 I 0.98059564979961 0.31250000000000 0.31700176491995 126.904 > 33 37 I 0.48059564979961 0.56250000000000 0.31700176491995 126.904 > 33 38 I 0.98059564979961 0.56250000000000 0.31700176491995 126.904 > 33 39 I 0.48059564979961 0.81250000000000 0.31700176491995 126.904 > 33 40 I 0.98059564979961 0.81250000000000 0.31700176491995 126.904 > 33 41 I 0.41948857126272 0.18750000000000 0.94032041465741 126.904 > 41 42 I 0.91948857126272 0.18750000000000 0.94032041465741 126.904 > 41 43 I 0.41948857126272 0.43750000000000 0.94032041465741 126.904 > 41 44 I 0.91948857126272 0.43750000000000 0.94032041465741 126.904 > 41 45 I 0.41948857126272 0.68750000000000 0.94032041465741 126.904 > 41 46 I 0.91948857126272 0.68750000000000 0.94032041465741 126.904 > 41 47 I 0.41948857126272 0.93750000000000 0.94032041465741 126.904 > 41 48 I 0.91948857126272 0.93750000000000 0.94032041465741 126.904 > 41 49 I 0.35339657493383 0.18750000000000 0.48418364084420 126.904 > 49 50 I 0.85339657493383 0.18750000000000 0.48418364084420 126.904 > 49 51 I 0.35339657493383 0.43750000000000 0.48418364084420 126.904 > 49 52 I 0.85339657493383 0.43750000000000 0.48418364084420 126.904 > 49 53 I 0.35339657493383 0.68750000000000 0.48418364084420 126.904 > 49 54 I 0.85339657493383 0.68750000000000 0.48418364084420 126.904 > 49 55 I 0.35339657493383 0.93750000000000 0.48418364084420 126.904 > 49 56 I 0.85339657493383 0.93750000000000 0.48418364084420 126.904 > 49 57 I 0.33500447279475 0.06250000000000 0.12637975647263 126.904 > 57 58 I 0.83500447279475 0.06250000000000 0.12637975647263 126.904 > 57 59 I 0.33500447279475 0.31250000000000 0.12637975647263 126.904 > 57 60 I 0.83500447279475 0.31250000000000 0.12637975647263 126.904 > 57 61 I 0.33500447279475 0.56250000000000 0.12637975647263 126.904 > 57 62 I 0.83500447279475 0.56250000000000 0.12637975647263 126.904 > 57 63 I 0.33500447279475 0.81250000000000 0.12637975647263 126.904 > 57 64 I 0.83500447279475 0.81250000000000 0.12637975647263 126.904 > 57 65 I 0.33832082491700 0.06250000000000 0.74171924010423 126.904 > 65 66 I 0.83832082491700 0.06250000000000 0.74171924010423 126.904 > 65 67 I 0.33832082491700 0.31250000000000 0.74171924010423 126.904 > 65 68 I 0.83832082491700 0.31250000000000 0.74171924010423 126.904 > 65 69 I 0.33832082491700 0.56250000000000 0.74171924010423 126.904 > 65 70 I 0.83832082491700 0.56250000000000 0.74171924010423 126.904 > 65 71 I 0.33832082491700 0.81250000000000 0.74171924010423 126.904 > 65 72 I 0.83832082491700 0.81250000000000 0.74171924010423 126.904 > 65 73 I 0.16167917508300 0.18750000000000 0.25828075989576 126.904 > 73 74 I 0.66167917508300 0.18750000000000 0.25828075989576 126.904 > 73 75 I 0.16167917508300 0.43750000000000 0.25828075989576 126.904 > 73 76 I 0.66167917508300 0.43750000000000 0.25828075989576 126.904 > 73 77 I 0.16167917508300 0.68750000000000 0.25828075989576 126.904 > 73 78 I 0.66167917508300 0.68750000000000 0.25828075989576 126.904 > 73 79 I 0.16167917508300 0.93750000000000 0.25828075989576 126.904 > 73 80 I 0.66167917508300 0.93750000000000 0.25828075989576 126.904 > 73 81 I 0.16499552720525 0.18750000000000 0.87362024352737 126.904 > 81 82 I 0.66499552720525 0.18750000000000 0.87362024352737 126.904 > 81 83 I 0.16499552720525 0.43750000000000 0.87362024352737 126.904 > 81 84 I 0.66499552720525 0.43750000000000 0.87362024352737 126.904 > 81 85 I 0.16499552720525 0.68750000000000 0.87362024352737 126.904 > 81 86 I 0.66499552720525 0.68750000000000 0.87362024352737 126.904 > 81 87 I 0.16499552720525 0.93750000000000 0.87362024352737 126.904 > 81 88 I 0.66499552720525 0.93750000000000 0.87362024352737 126.904 > 81 89 I 0.14660342506617 0.06250000000000 0.51581635915580 126.904 > 89 90 I 0.64660342506617 0.06250000000000 0.51581635915580 126.904 > 89 91 I 0.14660342506617 0.31250000000000 0.51581635915580 126.904 > 89 92 I 0.64660342506617 0.31250000000000 0.51581635915580 126.904 > 89 93 I 0.14660342506617 0.56250000000000 0.51581635915580 126.904 > 89 94 I 0.64660342506617 0.56250000000000 0.51581635915580 126.904 > 89 95 I 0.14660342506617 0.81250000000000 0.51581635915580 126.904 > 89 96 I 0.64660342506617 0.81250000000000 0.51581635915580 126.904 > 89 97 I 0.08051142873728 0.06250000000000 0.05967958534259 126.904 > 97 98 I 0.58051142873728 0.06250000000000 0.05967958534259 126.904 > 97 99 I 0.08051142873728 0.31250000000000 0.05967958534259 126.904 > 97 100 I 0.58051142873728 0.31250000000000 0.05967958534259 126.904 > 97 101 I 0.08051142873728 0.56250000000000 0.05967958534259 126.904 > 97 102 I 0.58051142873728 0.56250000000000 0.05967958534259 126.904 > 97 103 I 0.08051142873728 0.81250000000000 0.05967958534259 126.904 > 97 104 I 0.58051142873728 0.81250000000000 0.05967958534259 126.904 > 97 105 I 0.01940435020039 0.18750000000000 0.68299823508005 126.904 > 105 106 I 0.51940435020039 0.18750000000000 0.68299823508005 126.904 > 105 107 I 0.01940435020039 0.43750000000000 0.68299823508005 126.904 > 105 108 I 0.51940435020039 0.43750000000000 0.68299823508005 126.904 > 105 109 I 0.01940435020039 0.68750000000000 0.68299823508005 126.904 > 105 110 I 0.51940435020039 0.68750000000000 0.68299823508005 126.904 > 105 111 I 0.01940435020039 0.93750000000000 0.68299823508005 126.904 > 105 112 I 0.51940435020039 0.93750000000000 0.68299823508005 126.904 > 105----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6369841 0.0000000 0.0144264 0.0000000 5.1177351 0.0000000 0.0144356 0.0000000 4.8465117-------------------------- Born effective charges -------------------------- 1 Sr 2.5693239 0.0000000 -0.1373203 0.0000000 2.3468723 0.0000000 -0.1924743 0.0000000 2.7410283 2 Sr 2.5693239 0.0000000 -0.1373203 0.0000000 2.3468723 0.0000000 -0.1924743 0.0000000 2.7410283 3 La 2.7817895 0.0000000 0.2290252 0.0000000 4.6784674 0.0000000 0.1805504 0.0000000 3.1480044 4 La 2.7817895 0.0000000 0.2290252 0.0000000 4.6784674 0.0000000 0.1805504 0.0000000 3.1480044 5 I -0.7400328 0.0000000 0.1725461 0.0000000 -1.5306969 0.0000000 0.2661579 0.0000000 -1.0673362 6 I -0.5468138 0.0000000 0.2075230 0.0000000 -1.4895789 0.0000000 0.3030788 0.0000000 -1.3227932 7 I -0.9106547 0.0000000 0.0783688 0.0000000 -1.2484488 0.0000000 0.2292431 0.0000000 -1.6240257 8 I -1.1911786 0.0000000 0.1984106 0.0000000 -1.5157576 0.0000000 0.0949632 0.0000000 -0.8151700 9 I -1.9624335 0.0000000 -0.7485535 0.0000000 -1.2408575 0.0000000 -0.8815191 0.0000000 -1.0597076 10 I -1.9624335 0.0000000 -0.7485535 0.0000000 -1.2408575 0.0000000 -0.8815191 0.0000000 -1.0597076 11 I -1.1911786 0.0000000 0.1984106 0.0000000 -1.5157576 0.0000000 0.0949632 0.0000000 -0.8151700 12 I -0.9106547 0.0000000 0.0783688 0.0000000 -1.2484488 0.0000000 0.2292431 0.0000000 -1.6240257 13 I -0.5468138 0.0000000 0.2075230 0.0000000 -1.4895789 0.0000000 0.3030788 0.0000000 -1.3227932 14 I -0.7400328 0.0000000 0.1725461 0.0000000 -1.5306969 0.0000000 0.2661579 0.0000000 -1.0673362----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Computing fc3[ 57, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zx) 0.00000000 (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 2026-01-08 23:42:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 23:42:46]-------------------------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): [2 4 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/m (11)------------------------------ primitive cell ------------------------------Lattice vectors: a 8.391014530504130 0.000000000000000 0.000000000000000 b 0.000000000000000 4.512667500000001 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): 1 Sr 0.55428613702084 0.25000000000000 0.35296819403003 87.620 2 Sr 0.44571386297916 0.75000000000000 0.64703180596997 87.620 3 La 0.95395154274830 0.75000000000000 0.15964661225194 138.905 4 La 0.04604845725170 0.25000000000000 0.84035338774806 138.905 5 I 0.96119129959922 0.25000000000000 0.31700176491995 126.904 6 I 0.83897714252544 0.75000000000000 0.94032041465741 126.904 7 I 0.70679314986766 0.75000000000000 0.48418364084420 126.904 8 I 0.67000894558951 0.25000000000000 0.12637975647263 126.904 9 I 0.67664164983401 0.25000000000000 0.74171924010423 126.904 10 I 0.32335835016599 0.75000000000000 0.25828075989576 126.904 11 I 0.32999105441049 0.75000000000000 0.87362024352737 126.904 12 I 0.29320685013234 0.25000000000000 0.51581635915580 126.904 13 I 0.16102285747456 0.25000000000000 0.05967958534259 126.904 14 I 0.03880870040078 0.75000000000000 0.68299823508005 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 16.782029061008259 0.000000000000000 0.000000000000000 b 0.000000000000000 18.050670000000004 0.000000000000000 c -0.480444014630430 0.000000000000000 14.812941157385483Atomic positions (fractional): 1 Sr 0.27714306851042 0.06250000000000 0.35296819403003 87.620 > 1 2 Sr 0.77714306851042 0.06250000000000 0.35296819403003 87.620 > 1 3 Sr 0.27714306851042 0.31250000000000 0.35296819403003 87.620 > 1 4 Sr 0.77714306851042 0.31250000000000 0.35296819403003 87.620 > 1 5 Sr 0.27714306851042 0.56250000000000 0.35296819403003 87.620 > 1 6 Sr 0.77714306851042 0.56250000000000 0.35296819403003 87.620 > 1 7 Sr 0.27714306851042 0.81250000000000 0.35296819403003 87.620 > 1 8 Sr 0.77714306851042 0.81250000000000 0.35296819403003 87.620 > 1 9 Sr 0.22285693148958 0.18750000000000 0.64703180596997 87.620 > 9 10 Sr 0.72285693148958 0.18750000000000 0.64703180596997 87.620 > 9 11 Sr 0.22285693148958 0.43750000000000 0.64703180596997 87.620 > 9 12 Sr 0.72285693148958 0.43750000000000 0.64703180596997 87.620 > 9 13 Sr 0.22285693148958 0.68750000000000 0.64703180596997 87.620 > 9 14 Sr 0.72285693148958 0.68750000000000 0.64703180596997 87.620 > 9 15 Sr 0.22285693148958 0.93750000000000 0.64703180596997 87.620 > 9 16 Sr 0.72285693148958 0.93750000000000 0.64703180596997 87.620 > 9 17 La 0.47697577137415 0.18750000000000 0.15964661225194 138.905 > 17 18 La 0.97697577137415 0.18750000000000 0.15964661225194 138.905 > 17 19 La 0.47697577137415 0.43750000000000 0.15964661225194 138.905 > 17 20 La 0.97697577137415 0.43750000000000 0.15964661225194 138.905 > 17 21 La 0.47697577137415 0.68750000000000 0.15964661225194 138.905 > 17 22 La 0.97697577137415 0.68750000000000 0.15964661225194 138.905 > 17 23 La 0.47697577137415 0.93750000000000 0.15964661225194 138.905 > 17 24 La 0.97697577137415 0.93750000000000 0.15964661225194 138.905 > 17 25 La 0.02302422862585 0.06250000000000 0.84035338774806 138.905 > 25 26 La 0.52302422862585 0.06250000000000 0.84035338774806 138.905 > 25 27 La 0.02302422862585 0.31250000000000 0.84035338774806 138.905 > 25 28 La 0.52302422862585 0.31250000000000 0.84035338774806 138.905 > 25 29 La 0.02302422862585 0.56250000000000 0.84035338774806 138.905 > 25 30 La 0.52302422862585 0.56250000000000 0.84035338774806 138.905 > 25 31 La 0.02302422862585 0.81250000000000 0.84035338774806 138.905 > 25 32 La 0.52302422862585 0.81250000000000 0.84035338774806 138.905 > 25 33 I 0.48059564979961 0.06250000000000 0.31700176491995 126.904 > 33 34 I 0.98059564979961 0.06250000000000 0.31700176491995 126.904 > 33 35 I 0.48059564979961 0.31250000000000 0.31700176491995 126.904 > 33 36 I 0.98059564979961 0.31250000000000 0.31700176491995 126.904 > 33 37 I 0.48059564979961 0.56250000000000 0.31700176491995 126.904 > 33 38 I 0.98059564979961 0.56250000000000 0.31700176491995 126.904 > 33 39 I 0.48059564979961 0.81250000000000 0.31700176491995 126.904 > 33 40 I 0.98059564979961 0.81250000000000 0.31700176491995 126.904 > 33 41 I 0.41948857126272 0.18750000000000 0.94032041465741 126.904 > 41 42 I 0.91948857126272 0.18750000000000 0.94032041465741 126.904 > 41 43 I 0.41948857126272 0.43750000000000 0.94032041465741 126.904 > 41 44 I 0.91948857126272 0.43750000000000 0.94032041465741 126.904 > 41 45 I 0.41948857126272 0.68750000000000 0.94032041465741 126.904 > 41 46 I 0.91948857126272 0.68750000000000 0.94032041465741 126.904 > 41 47 I 0.41948857126272 0.93750000000000 0.94032041465741 126.904 > 41 48 I 0.91948857126272 0.93750000000000 0.94032041465741 126.904 > 41 49 I 0.35339657493383 0.18750000000000 0.48418364084420 126.904 > 49 50 I 0.85339657493383 0.18750000000000 0.48418364084420 126.904 > 49 51 I 0.35339657493383 0.43750000000000 0.48418364084420 126.904 > 49 52 I 0.85339657493383 0.43750000000000 0.48418364084420 126.904 > 49 53 I 0.35339657493383 0.68750000000000 0.48418364084420 126.904 > 49 54 I 0.85339657493383 0.68750000000000 0.48418364084420 126.904 > 49 55 I 0.35339657493383 0.93750000000000 0.48418364084420 126.904 > 49 56 I 0.85339657493383 0.93750000000000 0.48418364084420 126.904 > 49 57 I 0.33500447279475 0.06250000000000 0.12637975647263 126.904 > 57 58 I 0.83500447279475 0.06250000000000 0.12637975647263 126.904 > 57 59 I 0.33500447279475 0.31250000000000 0.12637975647263 126.904 > 57 60 I 0.83500447279475 0.31250000000000 0.12637975647263 126.904 > 57 61 I 0.33500447279475 0.56250000000000 0.12637975647263 126.904 > 57 62 I 0.83500447279475 0.56250000000000 0.12637975647263 126.904 > 57 63 I 0.33500447279475 0.81250000000000 0.12637975647263 126.904 > 57 64 I 0.83500447279475 0.81250000000000 0.12637975647263 126.904 > 57 65 I 0.33832082491700 0.06250000000000 0.74171924010423 126.904 > 65 66 I 0.83832082491700 0.06250000000000 0.74171924010423 126.904 > 65 67 I 0.33832082491700 0.31250000000000 0.74171924010423 126.904 > 65 68 I 0.83832082491700 0.31250000000000 0.74171924010423 126.904 > 65 69 I 0.33832082491700 0.56250000000000 0.74171924010423 126.904 > 65 70 I 0.83832082491700 0.56250000000000 0.74171924010423 126.904 > 65 71 I 0.33832082491700 0.81250000000000 0.74171924010423 126.904 > 65 72 I 0.83832082491700 0.81250000000000 0.74171924010423 126.904 > 65 73 I 0.16167917508300 0.18750000000000 0.25828075989576 126.904 > 73 74 I 0.66167917508300 0.18750000000000 0.25828075989576 126.904 > 73 75 I 0.16167917508300 0.43750000000000 0.25828075989576 126.904 > 73 76 I 0.66167917508300 0.43750000000000 0.25828075989576 126.904 > 73 77 I 0.16167917508300 0.68750000000000 0.25828075989576 126.904 > 73 78 I 0.66167917508300 0.68750000000000 0.25828075989576 126.904 > 73 79 I 0.16167917508300 0.93750000000000 0.25828075989576 126.904 > 73 80 I 0.66167917508300 0.93750000000000 0.25828075989576 126.904 > 73 81 I 0.16499552720525 0.18750000000000 0.87362024352737 126.904 > 81 82 I 0.66499552720525 0.18750000000000 0.87362024352737 126.904 > 81 83 I 0.16499552720525 0.43750000000000 0.87362024352737 126.904 > 81 84 I 0.66499552720525 0.43750000000000 0.87362024352737 126.904 > 81 85 I 0.16499552720525 0.68750000000000 0.87362024352737 126.904 > 81 86 I 0.66499552720525 0.68750000000000 0.87362024352737 126.904 > 81 87 I 0.16499552720525 0.93750000000000 0.87362024352737 126.904 > 81 88 I 0.66499552720525 0.93750000000000 0.87362024352737 126.904 > 81 89 I 0.14660342506617 0.06250000000000 0.51581635915580 126.904 > 89 90 I 0.64660342506617 0.06250000000000 0.51581635915580 126.904 > 89 91 I 0.14660342506617 0.31250000000000 0.51581635915580 126.904 > 89 92 I 0.64660342506617 0.31250000000000 0.51581635915580 126.904 > 89 93 I 0.14660342506617 0.56250000000000 0.51581635915580 126.904 > 89 94 I 0.64660342506617 0.56250000000000 0.51581635915580 126.904 > 89 95 I 0.14660342506617 0.81250000000000 0.51581635915580 126.904 > 89 96 I 0.64660342506617 0.81250000000000 0.51581635915580 126.904 > 89 97 I 0.08051142873728 0.06250000000000 0.05967958534259 126.904 > 97 98 I 0.58051142873728 0.06250000000000 0.05967958534259 126.904 > 97 99 I 0.08051142873728 0.31250000000000 0.05967958534259 126.904 > 97 100 I 0.58051142873728 0.31250000000000 0.05967958534259 126.904 > 97 101 I 0.08051142873728 0.56250000000000 0.05967958534259 126.904 > 97 102 I 0.58051142873728 0.56250000000000 0.05967958534259 126.904 > 97 103 I 0.08051142873728 0.81250000000000 0.05967958534259 126.904 > 97 104 I 0.58051142873728 0.81250000000000 0.05967958534259 126.904 > 97 105 I 0.01940435020039 0.18750000000000 0.68299823508005 126.904 > 105 106 I 0.51940435020039 0.18750000000000 0.68299823508005 126.904 > 105 107 I 0.01940435020039 0.43750000000000 0.68299823508005 126.904 > 105 108 I 0.51940435020039 0.43750000000000 0.68299823508005 126.904 > 105 109 I 0.01940435020039 0.68750000000000 0.68299823508005 126.904 > 105 110 I 0.51940435020039 0.68750000000000 0.68299823508005 126.904 > 105 111 I 0.01940435020039 0.93750000000000 0.68299823508005 126.904 > 105 112 I 0.51940435020039 0.93750000000000 0.68299823508005 126.904 > 105----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.6369841 0.0000000 0.0144264 0.0000000 5.1177351 0.0000000 0.0144356 0.0000000 4.8465117-------------------------- Born effective charges -------------------------- 1 Sr 2.5693239 0.0000000 -0.1373203 0.0000000 2.3468723 0.0000000 -0.1924743 0.0000000 2.7410283 2 Sr 2.5693239 0.0000000 -0.1373203 0.0000000 2.3468723 0.0000000 -0.1924743 0.0000000 2.7410283 3 La 2.7817895 0.0000000 0.2290252 0.0000000 4.6784674 0.0000000 0.1805504 0.0000000 3.1480044 4 La 2.7817895 0.0000000 0.2290252 0.0000000 4.6784674 0.0000000 0.1805504 0.0000000 3.1480044 5 I -0.7400328 0.0000000 0.1725461 0.0000000 -1.5306969 0.0000000 0.2661579 0.0000000 -1.0673362 6 I -0.5468138 0.0000000 0.2075230 0.0000000 -1.4895789 0.0000000 0.3030788 0.0000000 -1.3227932 7 I -0.9106547 0.0000000 0.0783688 0.0000000 -1.2484488 0.0000000 0.2292431 0.0000000 -1.6240257 8 I -1.1911786 0.0000000 0.1984106 0.0000000 -1.5157576 0.0000000 0.0949632 0.0000000 -0.8151700 9 I -1.9624335 0.0000000 -0.7485535 0.0000000 -1.2408575 0.0000000 -0.8815191 0.0000000 -1.0597076 10 I -1.9624335 0.0000000 -0.7485535 0.0000000 -1.2408575 0.0000000 -0.8815191 0.0000000 -1.0597076 11 I -1.1911786 0.0000000 0.1984106 0.0000000 -1.5157576 0.0000000 0.0949632 0.0000000 -0.8151700 12 I -0.9106547 0.0000000 0.0783688 0.0000000 -1.2484488 0.0000000 0.2292431 0.0000000 -1.6240257 13 I -0.5468138 0.0000000 0.2075230 0.0000000 -1.4895789 0.0000000 0.3030788 0.0000000 -1.3227932 14 I -0.7400328 0.0000000 0.1725461 0.0000000 -1.5306969 0.0000000 0.2661579 0.0000000 -1.0673362----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 11 3 ]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: 0.50, Number of G-points: 303, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/60) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/60) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.298 ( 14.657 0.000 3.611) 15.095 0.301 ( 14.696 0.000 -0.438) 14.702 0.416 ( 20.128 0.000 -7.136) 21.355 0.789 ( 2.967 0.000 4.290) 5.216 0.968 ( 4.276 0.000 1.605) 4.567 1.097 ( -2.486 0.000 -1.450) 2.878 1.102 ( -7.566 0.000 -3.727) 8.434 1.209 ( -4.729 0.000 -3.589) 5.937 1.362 ( -5.372 0.000 2.028) 5.742 1.455 ( -2.223 0.000 0.125) 2.226 1.499 ( 3.505 0.000 3.189) 4.739 1.542 ( -2.256 0.000 1.171) 2.542 1.668 ( -2.869 0.000 -1.195) 3.108 1.731 ( -2.015 0.000 1.263) 2.378 1.749 ( 2.726 0.000 -3.342) 4.313 1.781 ( 1.989 0.000 -3.179) 3.750 2.044 ( -1.756 0.000 2.314) 2.905 2.060 ( -0.416 0.000 2.037) 2.079 2.158 ( 3.731 0.000 -0.853) 3.827 2.212 ( 1.125 0.000 0.186) 1.141 2.258 ( -1.312 0.000 2.715) 3.016 2.259 ( 0.466 0.000 -1.458) 1.531 2.277 ( 1.087 0.000 1.172) 1.599 2.452 ( 0.042 0.000 0.006) 0.042 2.462 ( 0.452 0.000 3.339) 3.369 2.659 ( 0.304 0.000 -0.944) 0.992 2.819 ( -4.027 0.000 -3.897) 5.604 2.853 ( -3.759 0.000 -1.130) 3.925 3.083 ( 1.882 0.000 -0.249) 1.899 3.204 ( -0.151 0.000 -0.001) 0.151 3.262 ( 0.021 0.000 -0.004) 0.021 3.272 ( 0.328 0.000 -15.203) 15.207 3.354 ( -0.197 0.000 -0.537) 0.572 3.374 ( -0.903 0.000 -2.282) 2.454 3.534 ( -0.089 0.000 0.006) 0.089 3.552 ( -0.102 0.000 -0.003) 0.102 3.670 ( 4.706 0.000 -0.962) 4.803 3.931 ( -3.012 0.000 -0.189) 3.017 4.080 ( 3.030 0.000 -1.730) 3.489 4.230 ( 1.863 0.000 4.383) 4.763 4.445 ( -1.975 0.000 3.157) 3.724 4.550 ( -0.486 0.000 11.723) 11.733======================= Grid point 2 (3/60) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.572 ( 12.204 0.000 -0.222) 12.206 0.579 ( 12.990 0.000 4.741) 13.828 0.757 ( 12.871 0.000 -4.776) 13.729 0.855 ( 3.388 0.000 5.671) 6.606 0.981 ( -3.721 0.000 -9.513) 10.215 1.017 ( -5.249 0.000 1.084) 5.360 1.086 ( 6.945 0.000 -0.515) 6.964 1.105 ( -5.157 0.000 -5.455) 7.506 1.211 ( -8.221 0.000 7.727) 11.282 1.377 ( -5.614 0.000 -0.577) 5.644 1.473 ( -3.587 0.000 1.827) 4.025 1.538 ( -0.667 0.000 2.764) 2.843 1.613 ( -2.011 0.000 -0.728) 2.139 1.689 ( -1.855 0.000 1.029) 2.122 1.815 ( 3.678 0.000 -4.791) 6.040 1.835 ( 3.413 0.000 -3.508) 4.894 2.000 ( -2.669 0.000 4.277) 5.042 2.049 ( -0.903 0.000 3.024) 3.155 2.196 ( -1.404 0.000 0.310) 1.437 2.234 ( 0.834 0.000 0.200) 0.857 2.265 ( 0.284 0.000 -0.752) 0.803 2.283 ( 4.991 0.000 -1.323) 5.163 2.304 ( 1.235 0.000 0.465) 1.320 2.453 ( 0.008 0.000 0.002) 0.008 2.485 ( 1.651 0.000 0.447) 1.710 2.655 ( -1.100 0.000 -0.337) 1.151 2.721 ( -5.033 0.000 3.697) 6.245 2.770 ( -3.638 0.000 -3.031) 4.735 3.126 ( 2.210 0.000 0.289) 2.228 3.201 ( -0.144 0.000 -0.001) 0.144 3.255 ( -1.178 0.000 -4.826) 4.967 3.263 ( 0.015 0.000 -0.004) 0.016 3.357 ( 0.413 0.000 -1.458) 1.516 3.365 ( -0.158 0.000 -0.253) 0.299 3.532 ( -0.088 0.000 0.007) 0.089 3.550 ( -0.104 0.000 -0.005) 0.104 3.756 ( 3.538 0.000 -0.920) 3.656 3.868 ( -2.919 0.000 0.987) 3.081 4.153 ( 4.015 0.000 -1.851) 4.421 4.257 ( 0.078 0.000 0.985) 0.988 4.416 ( -0.840 0.000 2.474) 2.613 4.544 ( -0.545 0.000 2.454) 2.514======================= Grid point 3 (4/60) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 -0.000) 0.000 0.864 ( 0.000 0.000 -0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 -0.000) 0.000 1.218 ( -0.000 0.000 -0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 -0.000) 0.000 1.594 ( 0.000 0.000 -0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 -0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 -0.000) 0.000 2.036 ( 0.000 0.000 -0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 -0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 -0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 -0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 -0.000) 0.000 2.729 ( 0.000 0.000 -0.000) 0.000 3.155 ( 0.000 0.000 -0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 -0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 4.214 ( -0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 -0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 -0.000) 0.000======================= Grid point 7 (5/60) =======================q-point: ( 0.00 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.296 ( 0.000 14.955 0.000) 14.955 0.322 ( 0.000 16.081 0.000) 16.081 0.524 ( 0.000 25.195 0.000) 25.195 0.807 ( 0.000 5.198 0.000) 5.198 0.955 ( 0.000 2.422 0.000) 2.422 1.074 ( 0.000 -3.517 0.000) 3.517 1.208 ( 0.000 -0.644 0.000) 0.644 1.303 ( 0.000 -0.067 0.000) 0.067 1.382 ( 0.000 6.863 0.000) 6.863 1.502 ( 0.000 4.541 0.000) 4.541 1.503 ( 0.000 -1.144 0.000) 1.144 1.588 ( 0.000 8.654 0.000) 8.654 1.717 ( 0.000 -0.957 0.000) 0.957 1.727 ( 0.000 2.364 0.000) 2.364 1.746 ( 0.000 -0.831 0.000) 0.831 1.804 ( 0.000 3.352 0.000) 3.352 1.998 ( 0.000 -4.921 0.000) 4.921 2.031 ( 0.000 -2.341 0.000) 2.341 2.107 ( 0.000 -0.537 0.000) 0.537 2.226 ( 0.000 0.346 0.000) 0.346 2.228 ( 0.000 2.231 0.000) 2.231 2.304 ( 0.000 1.918 0.000) 1.918 2.341 ( 0.000 -1.000 0.000) 1.000 2.382 ( 0.000 1.892 0.000) 1.892 2.471 ( 0.000 0.974 0.000) 0.974 2.666 ( 0.000 1.209 0.000) 1.209 2.805 ( 0.000 1.175 0.000) 1.175 2.877 ( 0.000 -1.668 0.000) 1.668 3.046 ( 0.000 -1.267 0.000) 1.267 3.103 ( 0.000 -1.826 0.000) 1.826 3.293 ( 0.000 -3.863 0.000) 3.863 3.312 ( 0.000 2.075 0.000) 2.075 3.402 ( 0.000 3.010 0.000) 3.010 3.518 ( 0.000 2.338 0.000) 2.338 3.594 ( 0.000 1.536 0.000) 1.536 3.603 ( 0.000 3.924 0.000) 3.924 3.753 ( 0.000 -3.413 0.000) 3.413 3.998 ( 0.000 -4.715 0.000) 4.715 4.052 ( 0.000 -4.637 0.000) 4.637 4.218 ( 0.000 -3.899 0.000) 3.899 4.386 ( 0.000 -7.738 0.000) 7.738 4.492 ( 0.000 0.537 0.000) 0.537======================= Grid point 8 (6/60) =======================q-point: ( 0.17 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.357 ( 7.606 9.454 -1.529) 12.230 0.426 ( 9.732 10.860 -0.048) 14.582 0.697 ( 12.900 19.461 -1.787) 23.417 0.837 ( 2.551 4.705 3.390) 6.335 0.982 ( 0.398 0.728 6.488) 6.541 1.033 ( -0.886 -1.087 -10.587) 10.680 1.184 ( -3.280 1.625 0.600) 3.709 1.269 ( -2.263 5.478 -1.794) 6.192 1.372 ( -2.963 1.394 1.287) 3.518 1.441 ( -2.598 1.081 3.741) 4.682 1.496 ( -2.846 -2.164 0.625) 3.629 1.581 ( -0.885 7.840 0.803) 7.931 1.707 ( -1.819 2.830 1.066) 3.529 1.732 ( 0.257 0.072 -0.201) 0.334 1.764 ( 1.334 -0.972 -3.801) 4.143 1.806 ( 1.712 4.200 -1.488) 4.773 2.004 ( 0.218 -3.437 1.057) 3.603 2.030 ( -0.354 -1.780 1.417) 2.303 2.139 ( 2.709 -1.159 -0.340) 2.966 2.215 ( -0.527 -0.783 -0.973) 1.355 2.241 ( 0.937 2.000 -0.038) 2.209 2.303 ( 0.041 1.028 1.798) 2.071 2.350 ( 0.303 3.870 0.468) 3.910 2.412 ( 2.402 -2.161 1.566) 3.591 2.473 ( 0.177 1.158 -2.373) 2.646 2.668 ( 0.059 0.976 -0.398) 1.056 2.782 ( -2.416 -0.108 -0.017) 2.419 2.834 ( -4.083 -1.686 0.007) 4.417 3.058 ( 0.997 -1.846 -0.813) 2.250 3.099 ( -0.222 -2.947 0.996) 3.118 3.282 ( -0.956 -3.040 -0.976) 3.333 3.314 ( 0.195 1.398 -0.354) 1.455 3.388 ( -0.820 3.809 0.139) 3.899 3.516 ( -0.305 4.153 -0.243) 4.172 3.596 ( -0.160 2.785 -0.231) 2.799 3.640 ( 0.876 3.058 -1.811) 3.660 3.700 ( -0.786 3.449 -1.549) 3.862 3.983 ( -4.612 2.883 -4.827) 7.272 4.022 ( 2.364 -5.297 -2.185) 6.199 4.194 ( -0.011 -3.139 3.470) 4.679 4.369 ( -1.995 -6.979 -0.085) 7.259 4.463 ( -1.159 -5.245 7.460) 9.193======================= Grid point 9 (7/60) =======================q-point: ( 0.33 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.560 ( 11.211 2.257 0.419) 11.444 0.645 ( 11.280 5.506 -1.672) 12.663 0.860 ( -0.291 3.998 3.731) 5.476 0.897 ( 0.527 2.897 -1.113) 3.148 0.994 ( 7.742 9.932 -2.020) 12.754 1.063 ( -1.844 1.579 -2.960) 3.828 1.106 ( -1.857 1.096 1.993) 2.936 1.213 ( -2.926 8.823 -7.544) 11.972 1.286 ( -2.688 6.485 8.085) 10.707 1.401 ( -3.475 -0.629 0.148) 3.534 1.444 ( -1.042 -2.090 -0.200) 2.344 1.531 ( -3.744 4.305 2.443) 6.206 1.668 ( -1.728 3.563 0.744) 4.030 1.707 ( -2.092 1.996 0.338) 2.911 1.807 ( 2.808 -2.397 -3.334) 4.975 1.868 ( 3.751 4.044 -3.138) 6.346 2.001 ( -1.173 -0.232 2.800) 3.045 2.006 ( -1.571 -2.468 2.485) 3.838 2.156 ( -1.176 -2.287 -0.200) 2.579 2.242 ( 3.001 -1.555 -1.047) 3.539 2.262 ( 0.948 2.145 -0.508) 2.400 2.305 ( -0.010 1.120 0.860) 1.412 2.373 ( 2.275 4.207 0.077) 4.784 2.459 ( 2.173 -1.962 0.524) 2.974 2.472 ( -0.110 1.299 -1.544) 2.020 2.663 ( -0.547 0.722 -0.677) 1.130 2.712 ( -5.178 0.041 4.851) 7.096 2.744 ( -3.297 -1.699 -3.052) 4.803 3.079 ( 1.097 -3.103 -0.128) 3.294 3.099 ( 0.051 -4.136 0.161) 4.140 3.259 ( -1.048 -1.921 -1.214) 2.503 3.317 ( 0.074 0.438 0.129) 0.463 3.378 ( -0.275 4.570 0.208) 4.583 3.507 ( -0.413 6.395 -0.589) 6.436 3.589 ( -0.486 2.422 -0.806) 2.599 3.612 ( -0.814 6.231 -0.505) 6.304 3.765 ( 3.898 2.479 -1.170) 4.766 3.899 ( -3.488 4.065 -0.365) 5.368 4.088 ( 3.854 -6.101 -1.762) 7.428 4.199 ( -0.583 -5.374 1.495) 5.609 4.334 ( -1.015 -7.423 1.619) 7.665 4.452 ( -0.499 -7.997 1.788) 8.210======================= Grid point 10 (8/60) =======================q-point: (-0.50 0.09 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.748 ( -0.000 -0.357 -0.000) 0.357 0.760 ( 0.000 3.413 0.000) 3.413 0.819 ( -0.000 0.520 0.000) 0.520 0.903 ( 0.000 2.530 -0.000) 2.530 1.003 ( 0.000 3.009 -0.000) 3.009 1.027 ( 0.000 3.382 0.000) 3.382 1.142 ( 0.000 8.359 -0.000) 8.359 1.183 ( 0.000 9.271 0.000) 9.271 1.316 ( 0.000 3.658 0.000) 3.658 1.319 ( -0.000 5.747 -0.000) 5.747 1.431 ( 0.000 2.916 -0.000) 2.916 1.487 ( 0.000 -0.960 0.000) 0.960 1.652 ( -0.000 4.736 0.000) 4.736 1.677 ( -0.000 0.974 0.000) 0.974 1.841 ( 0.000 -3.051 -0.000) 3.051 1.926 ( 0.000 5.603 -0.000) 5.603 1.956 ( -0.000 -1.061 0.000) 1.061 1.999 ( 0.000 -2.528 0.000) 2.528 2.139 ( -0.000 -2.159 -0.000) 2.159 2.272 ( 0.000 2.462 -0.000) 2.462 2.276 ( 0.000 -2.114 -0.000) 2.114 2.305 ( -0.000 1.332 0.000) 1.332 2.411 ( 0.000 2.687 0.000) 2.687 2.461 ( 0.000 1.058 0.000) 1.058 2.502 ( 0.000 -0.695 -0.000) 0.695 2.631 ( 0.000 0.188 -0.000) 0.188 2.654 ( -0.000 0.101 -0.000) 0.101 2.715 ( 0.000 -0.863 0.000) 0.863 3.095 ( 0.000 -4.581 0.000) 4.581 3.097 ( -0.000 -3.653 -0.000) 3.653 3.247 ( 0.000 -1.572 -0.000) 1.572 3.318 ( -0.000 0.297 0.000) 0.297 3.376 ( -0.000 4.621 0.000) 4.621 3.503 ( 0.000 6.951 -0.000) 6.951 3.583 ( 0.000 2.451 0.000) 2.451 3.606 ( -0.000 5.698 -0.000) 5.698 3.815 ( -0.000 3.574 0.000) 3.574 3.853 ( 0.000 3.231 -0.000) 3.231 4.148 ( -0.000 -6.204 0.000) 6.204 4.172 ( 0.000 -6.033 -0.000) 6.033 4.328 ( 0.000 -7.799 0.000) 7.799 4.447 ( 0.000 -8.358 -0.000) 8.358======================= Grid point 14 (9/60) =======================q-point: ( 0.00 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( 0.000 14.480 0.000) 14.480 0.646 ( 0.000 15.917 0.000) 15.917 0.931 ( 0.000 4.627 0.000) 4.627 0.996 ( 0.000 20.413 0.000) 20.413 1.001 ( 0.000 1.869 0.000) 1.869 1.025 ( 0.000 1.335 0.000) 1.335 1.186 ( 0.000 -0.563 0.000) 0.563 1.308 ( 0.000 0.469 0.000) 0.469 1.447 ( 0.000 -0.449 0.000) 0.449 1.556 ( 0.000 5.303 0.000) 5.303 1.633 ( 0.000 6.343 0.000) 6.343 1.684 ( 0.000 -0.896 0.000) 0.896 1.743 ( 0.000 0.334 0.000) 0.334 1.773 ( 0.000 8.426 0.000) 8.426 1.813 ( 0.000 5.741 0.000) 5.741 1.871 ( 0.000 2.379 0.000) 2.379 1.912 ( 0.000 -1.384 0.000) 1.384 1.996 ( 0.000 -0.268 0.000) 0.268 2.114 ( 0.000 1.279 0.000) 1.279 2.207 ( 0.000 -4.081 0.000) 4.081 2.271 ( 0.000 1.694 0.000) 1.694 2.287 ( 0.000 -0.103 0.000) 0.103 2.342 ( 0.000 2.085 0.000) 2.085 2.453 ( 0.000 1.970 0.000) 1.970 2.509 ( 0.000 3.152 0.000) 3.152 2.693 ( 0.000 0.937 0.000) 0.937 2.828 ( 0.000 -3.201 0.000) 3.201 2.836 ( 0.000 1.575 0.000) 1.575 3.020 ( 0.000 -1.281 0.000) 1.281 3.056 ( 0.000 -2.732 0.000) 2.732 3.217 ( 0.000 -3.610 0.000) 3.610 3.305 ( 0.000 -1.616 0.000) 1.616 3.443 ( 0.000 -6.191 0.000) 6.191 3.470 ( 0.000 -0.330 0.000) 0.330 3.606 ( 0.000 -3.417 0.000) 3.417 3.716 ( 0.000 6.055 0.000) 6.055 3.742 ( 0.000 2.773 0.000) 2.773 3.874 ( 0.000 -6.801 0.000) 6.801 3.939 ( 0.000 -5.840 0.000) 5.840 4.153 ( 0.000 -0.996 0.000) 0.996 4.193 ( 0.000 -9.987 0.000) 9.987 4.503 ( 0.000 0.402 0.000) 0.402======================= Grid point 15 (10/60) =======================q-point: ( 0.17 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.595 ( 0.653 12.654 -1.005) 12.711 0.683 ( 4.482 13.725 0.199) 14.440 0.943 ( 0.764 3.463 1.603) 3.892 0.998 ( -1.270 4.515 -1.008) 4.798 1.043 ( 3.203 1.597 -2.722) 4.496 1.102 ( 8.248 16.726 -0.073) 18.649 1.214 ( 1.194 2.317 1.183) 2.863 1.279 ( -1.675 -1.538 1.027) 2.495 1.408 ( -3.401 0.082 -0.348) 3.420 1.497 ( -4.429 4.729 -0.233) 6.483 1.575 ( -4.521 7.053 2.006) 8.615 1.702 ( 1.112 -0.332 -1.522) 1.914 1.731 ( 0.244 2.354 0.706) 2.469 1.789 ( -1.909 4.245 0.875) 4.737 1.800 ( -0.904 7.516 0.604) 7.594 1.882 ( 1.748 2.495 1.874) 3.577 1.938 ( 1.523 -2.468 0.083) 2.901 2.014 ( 1.848 0.871 -2.797) 3.463 2.134 ( 1.329 0.728 0.166) 1.525 2.202 ( -0.344 -1.564 -2.866) 3.283 2.251 ( -0.104 -1.746 1.091) 2.062 2.310 ( 0.981 1.995 -0.873) 2.389 2.374 ( 2.746 1.081 0.989) 3.113 2.444 ( -0.820 1.633 1.315) 2.252 2.508 ( 0.001 2.759 -1.994) 3.404 2.692 ( -0.348 1.043 0.744) 1.328 2.787 ( -3.596 -2.662 -1.518) 4.725 2.810 ( -2.531 1.824 2.531) 4.017 3.021 ( 0.206 -1.722 -0.821) 1.919 3.045 ( -0.857 -2.619 1.186) 3.000 3.214 ( -0.326 -3.458 0.013) 3.473 3.299 ( -0.459 -1.713 -0.960) 2.017 3.459 ( 1.061 -3.207 0.274) 3.389 3.480 ( 0.879 -2.470 0.383) 2.650 3.595 ( -0.792 -2.219 -0.325) 2.378 3.742 ( 0.932 4.848 -1.288) 5.102 3.781 ( 4.402 4.572 1.482) 6.517 3.877 ( 0.973 -7.520 0.166) 7.585 3.956 ( 1.372 -4.664 -2.044) 5.273 4.128 ( -2.366 -2.459 4.693) 5.803 4.185 ( -0.780 -9.454 -4.653) 10.566 4.431 ( -6.076 1.220 1.454) 6.365======================= Grid point 16 (11/60) =======================q-point: ( 0.33 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.661 ( 5.975 6.870 -1.529) 9.232 0.801 ( 6.534 9.320 -0.961) 11.422 0.925 ( -2.725 3.774 -0.015) 4.656 0.991 ( 0.458 5.967 -1.234) 6.110 1.100 ( 1.225 2.053 1.156) 2.656 1.142 ( -6.222 2.955 1.504) 7.050 1.241 ( 4.048 4.843 3.779) 7.357 1.325 ( 4.532 6.017 -0.255) 7.537 1.356 ( -0.985 1.749 -3.007) 3.616 1.420 ( -2.531 5.776 -2.364) 6.735 1.517 ( -0.784 7.000 1.114) 7.131 1.674 ( -4.113 6.985 2.466) 8.473 1.734 ( -1.806 3.316 2.384) 4.466 1.756 ( 1.325 0.009 -0.474) 1.407 1.783 ( -0.476 3.700 -2.595) 4.544 1.920 ( 0.828 0.774 1.807) 2.133 1.957 ( 1.041 -1.145 0.346) 1.586 2.044 ( 0.838 3.215 -1.173) 3.524 2.131 ( -1.298 0.221 -1.667) 2.124 2.217 ( 1.612 -1.016 -0.860) 2.091 2.268 ( 1.244 -2.782 0.729) 3.134 2.322 ( 0.311 2.316 0.055) 2.337 2.427 ( -0.669 0.390 0.789) 1.106 2.445 ( 4.168 1.067 -0.340) 4.315 2.506 ( -0.089 2.471 -2.007) 3.185 2.660 ( -3.653 -0.847 0.531) 3.788 2.722 ( -1.630 -0.110 -0.738) 1.793 2.753 ( -2.816 2.961 2.373) 4.726 3.025 ( 0.133 -2.321 -0.180) 2.332 3.034 ( -0.316 -2.699 0.467) 2.757 3.204 ( -0.583 -3.203 -0.176) 3.260 3.290 ( -0.300 -1.968 -0.540) 2.063 3.474 ( 0.469 0.706 -0.177) 0.866 3.496 ( 0.579 -4.644 0.748) 4.739 3.581 ( -0.523 -1.538 -0.336) 1.659 3.745 ( -0.234 5.354 -0.408) 5.375 3.882 ( 4.674 5.508 1.092) 7.306 3.927 ( 3.797 -7.823 -0.605) 8.717 3.979 ( 0.879 0.383 -2.175) 2.377 4.077 ( -2.841 -5.479 3.454) 7.072 4.158 ( -1.518 -8.998 -3.382) 9.732 4.314 ( -4.879 -2.071 1.796) 5.596======================= Grid point 17 (12/60) =======================q-point: (-0.50 0.18 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( -0.000 2.437 0.000) 2.437 0.859 ( 0.000 5.602 -0.000) 5.602 0.890 ( -0.000 5.496 0.000) 5.496 0.995 ( 0.000 6.398 0.000) 6.398 1.066 ( 0.000 3.585 -0.000) 3.585 1.088 ( 0.000 3.597 -0.000) 3.597 1.282 ( 0.000 -0.564 0.000) 0.564 1.351 ( 0.000 2.232 0.000) 2.232 1.383 ( -0.000 8.161 -0.000) 8.161 1.393 ( 0.000 8.970 -0.000) 8.970 1.531 ( 0.000 3.282 0.000) 3.282 1.607 ( 0.000 10.370 0.000) 10.370 1.727 ( 0.000 3.197 0.000) 3.197 1.745 ( -0.000 3.794 0.000) 3.794 1.797 ( 0.000 0.840 -0.000) 0.840 1.917 ( -0.000 -1.598 0.000) 1.598 1.976 ( 0.000 -0.325 -0.000) 0.325 2.049 ( -0.000 5.498 0.000) 5.498 2.112 ( 0.000 -0.074 -0.000) 0.074 2.235 ( 0.000 -1.882 0.000) 1.882 2.285 ( 0.000 -2.661 -0.000) 2.661 2.324 ( -0.000 2.415 0.000) 2.415 2.418 ( 0.000 -0.745 0.000) 0.745 2.503 ( 0.000 2.694 0.000) 2.694 2.520 ( 0.000 1.921 -0.000) 1.921 2.587 ( -0.000 -2.293 -0.000) 2.293 2.713 ( 0.000 0.623 -0.000) 0.623 2.720 ( -0.000 4.015 0.000) 4.015 3.026 ( 0.000 -2.550 0.000) 2.550 3.031 ( -0.000 -2.902 0.000) 2.902 3.197 ( -0.000 -3.061 -0.000) 3.061 3.287 ( -0.000 -2.111 0.000) 2.111 3.479 ( -0.000 1.830 0.000) 1.830 3.502 ( 0.000 -4.890 -0.000) 4.890 3.575 ( 0.000 -1.503 -0.000) 1.503 3.742 ( -0.000 5.474 -0.000) 5.474 3.939 ( -0.000 2.138 -0.000) 2.138 3.972 ( -0.000 5.465 0.000) 5.465 4.004 ( -0.000 -4.691 -0.000) 4.691 4.028 ( 0.000 -5.742 0.000) 5.742 4.137 ( -0.000 -9.430 0.000) 9.430 4.263 ( 0.000 -6.694 0.000) 6.694======================= Grid point 21 (13/60) =======================q-point: ( 0.00 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.862 ( 0.000 11.420 0.000) 11.420 0.920 ( 0.000 -1.963 0.000) 1.963 0.946 ( 0.000 12.707 0.000) 12.707 1.020 ( 0.000 0.643 0.000) 0.643 1.163 ( 0.000 7.615 0.000) 7.615 1.221 ( 0.000 3.866 0.000) 3.866 1.287 ( 0.000 6.841 0.000) 6.841 1.325 ( 0.000 2.204 0.000) 2.204 1.514 ( 0.000 8.110 0.000) 8.110 1.554 ( 0.000 -2.885 0.000) 2.885 1.733 ( 0.000 4.682 0.000) 4.682 1.748 ( 0.000 2.936 0.000) 2.936 1.767 ( 0.000 4.358 0.000) 4.358 1.787 ( 0.000 -3.606 0.000) 3.606 1.870 ( 0.000 -1.368 0.000) 1.368 1.957 ( 0.000 8.382 0.000) 8.382 2.051 ( 0.000 9.585 0.000) 9.585 2.052 ( 0.000 5.072 0.000) 5.072 2.114 ( 0.000 -3.872 0.000) 3.872 2.145 ( 0.000 1.320 0.000) 1.320 2.290 ( 0.000 -0.419 0.000) 0.419 2.291 ( 0.000 0.822 0.000) 0.822 2.398 ( 0.000 3.187 0.000) 3.187 2.487 ( 0.000 1.793 0.000) 1.793 2.562 ( 0.000 1.394 0.000) 1.394 2.670 ( 0.000 -4.296 0.000) 4.296 2.764 ( 0.000 -2.330 0.000) 2.330 2.856 ( 0.000 0.037 0.000) 0.037 2.994 ( 0.000 -1.396 0.000) 1.396 3.000 ( 0.000 -2.566 0.000) 2.566 3.156 ( 0.000 -2.168 0.000) 2.168 3.264 ( 0.000 -2.389 0.000) 2.389 3.313 ( 0.000 -6.244 0.000) 6.244 3.347 ( 0.000 -9.015 0.000) 9.015 3.517 ( 0.000 -6.358 0.000) 6.358 3.683 ( 0.000 -8.294 0.000) 8.294 3.772 ( 0.000 -3.284 0.000) 3.284 3.790 ( 0.000 -4.089 0.000) 4.089 3.893 ( 0.000 4.985 0.000) 4.985 4.079 ( 0.000 0.863 0.000) 0.863 4.198 ( 0.000 4.323 0.000) 4.323 4.502 ( 0.000 -0.599 0.000) 0.599======================= Grid point 22 (14/60) =======================q-point: ( 0.17 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( -2.454 10.737 -1.220) 11.081 0.928 ( 1.180 5.533 -1.501) 5.854 0.969 ( 2.775 4.660 1.031) 5.521 1.055 ( 3.164 -0.198 2.519) 4.049 1.127 ( -1.697 6.041 -3.634) 7.251 1.226 ( -2.758 1.724 5.680) 6.545 1.325 ( 1.729 7.037 -0.728) 7.282 1.346 ( 3.083 2.652 0.190) 4.071 1.496 ( -0.814 8.306 -2.834) 8.814 1.543 ( -0.832 1.232 -0.757) 1.669 1.674 ( -2.986 3.224 -0.132) 4.396 1.728 ( -0.537 2.425 -2.303) 3.388 1.788 ( 1.101 3.807 2.267) 4.566 1.835 ( 0.654 -0.264 -0.395) 0.809 1.879 ( 2.179 -0.325 1.015) 2.425 1.955 ( -3.805 5.363 4.262) 7.836 1.984 ( -1.154 6.887 1.105) 7.070 2.080 ( 1.408 4.636 -2.089) 5.276 2.125 ( 1.243 -2.066 -0.658) 2.499 2.180 ( 1.881 1.373 -0.054) 2.330 2.241 ( -1.929 0.292 -1.906) 2.727 2.349 ( 2.798 1.332 -2.714) 4.120 2.404 ( 0.844 2.001 -0.606) 2.255 2.478 ( -0.804 2.253 2.443) 3.419 2.552 ( -0.560 0.756 -0.412) 1.027 2.686 ( 1.112 -2.852 1.548) 3.430 2.733 ( -2.920 -1.502 -0.665) 3.351 2.841 ( -1.388 0.816 0.811) 1.803 2.987 ( -0.391 -1.752 -0.565) 1.882 2.996 ( -0.438 -2.135 0.593) 2.259 3.152 ( -0.410 -2.418 0.509) 2.505 3.258 ( -0.482 -2.278 -0.482) 2.377 3.330 ( 1.396 -6.902 0.370) 7.052 3.365 ( 1.499 -8.373 -0.517) 8.522 3.522 ( 0.455 -6.095 -0.059) 6.112 3.684 ( 0.072 -9.004 0.131) 9.005 3.784 ( 1.112 -5.062 0.392) 5.197 3.809 ( 1.699 -3.776 -0.244) 4.148 3.914 ( 2.127 3.845 -1.426) 4.619 4.074 ( -0.305 2.534 -0.637) 2.631 4.172 ( -2.452 4.294 2.569) 5.572 4.458 ( -4.063 0.848 -0.944) 4.257======================= Grid point 23 (15/60) =======================q-point: ( 0.33 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.805 ( 0.242 6.868 -1.044) 6.951 0.973 ( 2.820 6.281 -1.385) 7.023 1.006 ( -0.959 3.671 1.247) 3.994 1.100 ( 0.108 1.990 -3.002) 3.603 1.129 ( 2.187 0.606 3.702) 4.343 1.162 ( -1.307 3.198 0.687) 3.522 1.305 ( -2.668 5.643 2.589) 6.757 1.410 ( 2.498 5.370 0.015) 5.923 1.510 ( 1.427 3.346 -4.411) 5.718 1.526 ( -0.608 5.828 -1.459) 6.038 1.619 ( -2.251 3.971 0.719) 4.621 1.744 ( 1.670 2.164 -2.537) 3.730 1.800 ( -0.205 1.865 3.607) 4.065 1.831 ( -3.580 6.866 2.817) 8.240 1.864 ( 1.026 1.914 1.502) 2.641 1.941 ( 1.711 -0.171 0.157) 1.727 1.964 ( -1.625 5.057 -0.669) 5.353 2.095 ( -0.221 0.365 -0.115) 0.442 2.152 ( 1.047 2.130 -2.761) 3.641 2.209 ( 1.290 0.655 -0.374) 1.494 2.221 ( 0.237 -0.885 0.602) 1.097 2.375 ( 0.213 2.859 -1.122) 3.078 2.434 ( 0.486 0.495 -1.948) 2.067 2.479 ( 2.316 2.417 1.854) 3.827 2.546 ( -0.061 0.678 0.134) 0.694 2.654 ( -4.362 0.788 -0.671) 4.483 2.709 ( 0.726 -1.706 0.904) 2.063 2.811 ( -1.463 2.358 1.179) 3.015 2.981 ( -0.206 -2.144 -0.541) 2.221 2.988 ( -0.296 -1.730 0.552) 1.840 3.142 ( -0.535 -2.648 0.384) 2.729 3.248 ( -0.486 -2.269 -0.358) 2.348 3.358 ( 1.192 -7.321 0.478) 7.433 3.390 ( 0.873 -7.563 -0.590) 7.636 3.531 ( 0.416 -5.320 -0.094) 5.337 3.686 ( 0.077 -9.626 0.172) 9.628 3.812 ( 1.530 -7.718 0.762) 7.905 3.846 ( 1.567 -6.418 -0.769) 6.651 3.961 ( 2.260 2.502 -2.239) 4.048 4.076 ( -0.247 4.371 -1.371) 4.587 4.124 ( -1.128 5.861 4.537) 7.497 4.359 ( -5.248 3.554 -1.248) 6.460======================= Grid point 24 (16/60) =======================q-point: (-0.50 0.27 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.824 ( 0.000 2.614 -0.000) 2.614 0.963 ( -0.000 4.494 0.000) 4.494 1.008 ( 0.000 5.703 -0.000) 5.703 1.106 ( 0.000 2.495 0.000) 2.495 1.143 ( 0.000 3.919 -0.000) 3.919 1.171 ( 0.000 3.070 0.000) 3.070 1.277 ( 0.000 4.204 -0.000) 4.204 1.433 ( 0.000 5.572 0.000) 5.572 1.515 ( 0.000 4.930 0.000) 4.930 1.528 ( 0.000 2.159 -0.000) 2.159 1.597 ( -0.000 4.333 0.000) 4.333 1.768 ( 0.000 3.233 -0.000) 3.233 1.772 ( -0.000 5.060 0.000) 5.060 1.799 ( -0.000 2.103 -0.000) 2.103 1.910 ( -0.000 0.899 -0.000) 0.899 1.924 ( 0.000 8.590 0.000) 8.590 1.961 ( -0.000 -1.340 -0.000) 1.340 2.087 ( 0.000 -2.167 0.000) 2.167 2.158 ( 0.000 4.704 -0.000) 4.704 2.224 ( -0.000 0.793 -0.000) 0.793 2.234 ( 0.000 -1.688 0.000) 1.688 2.375 ( 0.000 2.676 -0.000) 2.676 2.426 ( 0.000 1.812 -0.000) 1.812 2.533 ( 0.000 -1.593 0.000) 1.593 2.564 ( -0.000 2.673 -0.000) 2.673 2.570 ( 0.000 2.115 0.000) 2.115 2.717 ( 0.000 -0.830 -0.000) 0.830 2.795 ( 0.000 3.185 0.000) 3.185 2.978 ( 0.000 -2.382 0.000) 2.382 2.986 ( 0.000 -1.514 -0.000) 1.514 3.136 ( 0.000 -2.662 0.000) 2.662 3.242 ( 0.000 -2.329 0.000) 2.329 3.371 ( 0.000 -7.305 -0.000) 7.305 3.398 ( 0.000 -7.304 0.000) 7.304 3.535 ( 0.000 -4.821 -0.000) 4.821 3.687 ( 0.000 -9.684 0.000) 9.684 3.833 ( 0.000 -9.523 0.000) 9.523 3.858 ( 0.000 -8.666 -0.000) 8.666 3.995 ( 0.000 5.300 -0.000) 5.300 4.044 ( -0.000 2.028 0.000) 2.028 4.147 ( 0.000 6.890 0.000) 6.890 4.288 ( -0.000 5.352 -0.000) 5.352======================= Grid point 28 (17/60) =======================q-point: ( 0.00 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( 0.000 -0.173 0.000) 0.173 0.992 ( 0.000 0.165 0.000) 0.165 1.051 ( 0.000 4.963 0.000) 4.963 1.154 ( 0.000 6.023 0.000) 6.023 1.225 ( 0.000 -0.642 0.000) 0.642 1.302 ( 0.000 4.979 0.000) 4.979 1.397 ( 0.000 1.993 0.000) 1.993 1.465 ( 0.000 11.217 0.000) 11.217 1.478 ( 0.000 -0.137 0.000) 0.137 1.663 ( 0.000 2.223 0.000) 2.223 1.722 ( 0.000 -2.713 0.000) 2.713 1.773 ( 0.000 0.824 0.000) 0.824 1.843 ( 0.000 6.081 0.000) 6.081 1.858 ( 0.000 3.525 0.000) 3.525 1.915 ( 0.000 5.793 0.000) 5.793 2.037 ( 0.000 -1.460 0.000) 1.460 2.074 ( 0.000 0.628 0.000) 0.628 2.148 ( 0.000 1.589 0.000) 1.589 2.174 ( 0.000 4.529 0.000) 4.529 2.230 ( 0.000 6.883 0.000) 6.883 2.296 ( 0.000 2.307 0.000) 2.307 2.330 ( 0.000 3.116 0.000) 3.116 2.440 ( 0.000 -0.927 0.000) 0.927 2.505 ( 0.000 -1.280 0.000) 1.280 2.542 ( 0.000 -5.892 0.000) 5.892 2.559 ( 0.000 -1.036 0.000) 1.036 2.729 ( 0.000 -1.441 0.000) 1.441 2.830 ( 0.000 -2.479 0.000) 2.479 2.963 ( 0.000 -1.160 0.000) 1.160 2.964 ( 0.000 -1.326 0.000) 1.326 3.136 ( 0.000 0.116 0.000) 0.116 3.175 ( 0.000 -6.512 0.000) 6.512 3.205 ( 0.000 -4.223 0.000) 4.223 3.214 ( 0.000 -2.704 0.000) 2.704 3.383 ( 0.000 -6.088 0.000) 6.088 3.488 ( 0.000 -10.259 0.000) 10.259 3.690 ( 0.000 -3.387 0.000) 3.387 3.695 ( 0.000 -3.706 0.000) 3.706 4.045 ( 0.000 8.134 0.000) 8.134 4.157 ( 0.000 4.617 0.000) 4.617 4.284 ( 0.000 3.771 0.000) 3.771 4.474 ( 0.000 -2.266 0.000) 2.266======================= Grid point 29 (18/60) =======================q-point: ( 0.17 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( 3.171 -0.538 -1.445) 3.526 1.014 ( -1.059 6.067 -2.663) 6.710 1.028 ( 0.172 0.171 1.431) 1.451 1.101 ( -2.664 2.563 2.991) 4.755 1.209 ( -1.155 2.010 -0.841) 2.466 1.303 ( -1.694 5.725 3.241) 6.793 1.401 ( 1.193 2.100 -2.128) 3.219 1.488 ( 1.465 0.696 -0.629) 1.740 1.506 ( 2.412 8.185 -0.582) 8.553 1.662 ( -1.419 3.557 1.130) 3.992 1.716 ( -0.091 -1.846 -0.728) 1.987 1.748 ( -0.145 2.545 -1.152) 2.798 1.828 ( -2.136 1.304 0.961) 2.681 1.866 ( 1.198 3.524 0.269) 3.732 1.945 ( 1.643 5.236 -1.781) 5.769 2.027 ( -1.978 0.423 3.750) 4.260 2.062 ( -1.149 0.287 1.049) 1.582 2.122 ( -0.861 3.399 -2.464) 4.285 2.177 ( 0.754 4.056 1.189) 4.293 2.229 ( -0.516 3.487 0.429) 3.550 2.274 ( -1.143 3.459 -0.744) 3.718 2.388 ( 4.030 2.399 -3.794) 6.032 2.436 ( -0.337 0.583 -0.720) 0.986 2.493 ( -0.743 -3.498 -1.145) 3.755 2.542 ( 0.604 0.302 3.263) 3.332 2.595 ( 2.336 -4.727 2.262) 5.738 2.721 ( -0.913 -0.345 -0.926) 1.346 2.832 ( 0.202 -1.769 -0.624) 1.887 2.958 ( -0.511 -0.926 0.361) 1.117 2.963 ( 0.012 -1.044 -0.043) 1.045 3.125 ( -0.861 -0.241 0.426) 0.990 3.190 ( 0.854 -6.195 0.307) 6.261 3.208 ( 0.334 -4.214 -0.005) 4.227 3.219 ( 0.522 -3.827 -0.464) 3.890 3.388 ( 0.515 -6.189 -0.105) 6.211 3.485 ( -0.261 -10.185 -0.036) 10.188 3.686 ( -0.311 -3.715 0.258) 3.737 3.696 ( 0.092 -4.532 -0.333) 4.546 4.056 ( 1.095 7.757 -1.014) 7.899 4.166 ( 0.800 4.593 -0.698) 4.714 4.265 ( -1.753 4.275 3.010) 5.514 4.454 ( -1.861 -1.326 -1.335) 2.647======================= Grid point 30 (19/60) =======================q-point: ( 0.33 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( -3.869 3.799 -0.592) 5.454 1.020 ( 3.509 -0.727 -2.324) 4.271 1.055 ( -0.336 1.311 0.323) 1.391 1.090 ( 1.439 1.374 2.641) 3.306 1.202 ( 0.716 3.448 -0.674) 3.586 1.264 ( -1.619 5.663 1.990) 6.217 1.406 ( -0.507 3.061 -0.914) 3.234 1.512 ( 0.765 -0.255 -1.912) 2.075 1.541 ( -0.439 4.566 0.614) 4.628 1.622 ( -0.353 4.795 -0.279) 4.816 1.713 ( -0.184 5.199 -1.094) 5.316 1.783 ( 0.673 -0.680 1.389) 1.687 1.799 ( 1.265 0.011 0.867) 1.533 1.878 ( -0.466 2.594 1.141) 2.871 1.954 ( -0.308 2.915 -1.434) 3.263 1.974 ( -2.249 3.526 2.231) 4.740 2.043 ( -1.062 -1.711 -0.422) 2.057 2.096 ( -1.619 4.399 -1.615) 4.958 2.214 ( 1.585 2.135 1.452) 3.029 2.222 ( 0.226 1.063 0.130) 1.095 2.264 ( 0.505 5.367 -0.948) 5.473 2.418 ( -0.760 -0.122 -1.602) 1.778 2.455 ( 2.072 1.348 -2.029) 3.198 2.485 ( -0.048 -1.756 0.398) 1.801 2.571 ( 2.127 2.535 2.150) 3.946 2.642 ( 1.950 -4.862 1.713) 5.512 2.688 ( -2.314 2.015 -1.058) 3.246 2.836 ( 0.196 -0.279 -0.482) 0.590 2.949 ( -0.372 -0.535 0.285) 0.711 2.964 ( 0.056 -0.662 0.045) 0.665 3.109 ( -0.668 -0.398 0.419) 0.884 3.194 ( -0.265 -3.777 0.184) 3.791 3.222 ( 0.814 -5.862 0.560) 5.944 3.232 ( 0.638 -6.253 -1.009) 6.366 3.401 ( 0.595 -6.411 -0.009) 6.439 3.478 ( -0.342 -10.198 -0.064) 10.204 3.680 ( -0.278 -4.848 0.012) 4.856 3.698 ( 0.054 -5.645 -0.147) 5.648 4.084 ( 1.811 6.806 -1.637) 7.230 4.169 ( -1.223 4.227 -0.476) 4.427 4.246 ( 0.443 5.338 3.867) 6.607 4.406 ( -2.630 0.790 -1.752) 3.258======================= Grid point 31 (20/60) =======================q-point: (-0.50 0.36 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.875 ( 0.000 2.610 -0.000) 2.610 1.035 ( -0.000 2.117 -0.000) 2.117 1.078 ( -0.000 -2.603 -0.000) 2.603 1.103 ( 0.000 3.291 0.000) 3.291 1.219 ( -0.000 3.609 0.000) 3.609 1.248 ( 0.000 4.431 -0.000) 4.431 1.401 ( -0.000 5.115 0.000) 5.115 1.498 ( 0.000 0.271 -0.000) 0.271 1.536 ( -0.000 -0.103 0.000) 0.103 1.634 ( -0.000 6.704 -0.000) 6.704 1.710 ( 0.000 7.371 0.000) 7.371 1.778 ( -0.000 -3.401 0.000) 3.401 1.836 ( 0.000 2.111 -0.000) 2.111 1.864 ( -0.000 4.602 -0.000) 4.602 1.935 ( -0.000 -0.137 -0.000) 0.137 1.967 ( -0.000 3.310 -0.000) 3.310 2.026 ( 0.000 -2.453 0.000) 2.453 2.077 ( 0.000 5.547 -0.000) 5.547 2.224 ( 0.000 1.184 -0.000) 1.184 2.225 ( -0.000 -0.616 0.000) 0.616 2.280 ( -0.000 6.297 0.000) 6.297 2.407 ( -0.000 0.302 -0.000) 0.302 2.474 ( -0.000 -4.028 0.000) 4.028 2.486 ( 0.000 3.228 -0.000) 3.228 2.617 ( -0.000 1.777 -0.000) 1.777 2.637 ( 0.000 4.314 0.000) 4.314 2.666 ( 0.000 -3.990 -0.000) 3.990 2.838 ( -0.000 0.512 -0.000) 0.512 2.945 ( 0.000 -0.302 -0.000) 0.302 2.965 ( 0.000 -0.531 -0.000) 0.531 3.102 ( 0.000 -0.504 0.000) 0.504 3.190 ( 0.000 -3.245 0.000) 3.245 3.233 ( -0.000 -5.918 -0.000) 5.918 3.237 ( 0.000 -7.372 0.000) 7.372 3.407 ( 0.000 -6.518 0.000) 6.518 3.474 ( 0.000 -10.299 0.000) 10.299 3.677 ( 0.000 -5.538 0.000) 5.538 3.698 ( 0.000 -6.044 0.000) 6.044 4.119 ( 0.000 5.726 -0.000) 5.726 4.134 ( -0.000 5.283 0.000) 5.283 4.265 ( -0.000 4.663 0.000) 4.663 4.370 ( -0.000 2.313 -0.000) 2.313======================= Grid point 35 (21/60) =======================q-point: ( 0.00 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.916 ( 0.000 2.064 0.000) 2.064 0.966 ( 0.000 -2.349 0.000) 2.349 1.127 ( 0.000 3.091 0.000) 3.091 1.187 ( 0.000 -2.716 0.000) 2.716 1.242 ( 0.000 4.020 0.000) 4.020 1.331 ( 0.000 -4.723 0.000) 4.723 1.431 ( 0.000 6.642 0.000) 6.642 1.524 ( 0.000 -0.775 0.000) 0.775 1.643 ( 0.000 -0.624 0.000) 0.624 1.673 ( 0.000 -2.258 0.000) 2.258 1.704 ( 0.000 11.003 0.000) 11.003 1.830 ( 0.000 2.269 0.000) 2.269 1.888 ( 0.000 -0.805 0.000) 0.805 1.929 ( 0.000 -0.135 0.000) 0.135 1.985 ( 0.000 1.197 0.000) 1.197 2.007 ( 0.000 -1.453 0.000) 1.453 2.090 ( 0.000 4.313 0.000) 4.313 2.182 ( 0.000 0.896 0.000) 0.896 2.277 ( 0.000 2.951 0.000) 2.951 2.316 ( 0.000 1.525 0.000) 1.525 2.334 ( 0.000 -2.422 0.000) 2.422 2.364 ( 0.000 2.393 0.000) 2.393 2.390 ( 0.000 1.325 0.000) 1.325 2.411 ( 0.000 -6.170 0.000) 6.170 2.511 ( 0.000 0.612 0.000) 0.612 2.539 ( 0.000 -1.487 0.000) 1.487 2.721 ( 0.000 1.106 0.000) 1.106 2.770 ( 0.000 -3.168 0.000) 3.168 2.944 ( 0.000 -0.614 0.000) 0.614 2.945 ( 0.000 -0.590 0.000) 0.590 3.110 ( 0.000 -0.285 0.000) 0.285 3.128 ( 0.000 -1.554 0.000) 1.554 3.170 ( 0.000 0.886 0.000) 0.886 3.178 ( 0.000 -0.471 0.000) 0.471 3.286 ( 0.000 -3.135 0.000) 3.135 3.310 ( 0.000 -6.206 0.000) 6.206 3.647 ( 0.000 -0.901 0.000) 0.901 3.649 ( 0.000 -1.059 0.000) 1.059 4.185 ( 0.000 5.036 0.000) 5.036 4.223 ( 0.000 1.234 0.000) 1.234 4.347 ( 0.000 2.806 0.000) 2.806 4.413 ( 0.000 -3.569 0.000) 3.569======================= Grid point 36 (22/60) =======================q-point: ( 0.17 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.940 ( 2.051 1.576 -0.906) 2.741 0.988 ( 1.530 -2.727 -0.134) 3.130 1.110 ( -1.598 2.875 -0.842) 3.395 1.142 ( -3.026 0.484 -0.436) 3.096 1.246 ( 0.460 3.315 0.555) 3.392 1.340 ( 0.547 -4.671 0.032) 4.703 1.432 ( -0.286 5.269 0.158) 5.280 1.508 ( -1.199 -0.945 -0.346) 1.565 1.655 ( 0.016 1.150 1.691) 2.046 1.675 ( 0.384 -1.023 -0.631) 1.262 1.719 ( 1.680 6.546 1.212) 6.866 1.794 ( -2.565 1.457 4.432) 5.324 1.875 ( -1.780 1.147 -1.312) 2.491 1.906 ( 0.304 -0.709 -1.593) 1.770 2.000 ( -0.042 0.521 -1.585) 1.669 2.010 ( 0.065 -1.359 -1.269) 1.861 2.092 ( -0.475 5.060 0.820) 5.148 2.175 ( -0.845 0.403 -1.628) 1.878 2.281 ( -0.291 5.212 -0.907) 5.299 2.286 ( -1.372 1.842 3.514) 4.198 2.342 ( 0.749 -4.428 0.653) 4.538 2.364 ( 0.341 4.266 -0.293) 4.290 2.401 ( 0.044 -4.198 -2.743) 5.015 2.455 ( 4.080 -3.200 1.056) 5.292 2.510 ( 0.229 1.582 0.183) 1.609 2.557 ( 1.538 -1.416 1.050) 2.339 2.728 ( 0.583 1.514 -0.893) 1.852 2.779 ( 0.913 -3.078 -0.972) 3.354 2.947 ( 0.355 -0.181 -0.399) 0.564 2.951 ( 0.415 -0.432 0.742) 0.954 3.109 ( -0.039 -0.824 0.712) 1.090 3.125 ( -0.248 -1.223 -0.510) 1.348 3.161 ( -0.696 0.496 0.178) 0.873 3.178 ( -0.192 -0.724 0.023) 0.749 3.289 ( 0.316 -3.185 -0.079) 3.201 3.310 ( 0.022 -5.974 0.182) 5.976 3.639 ( -0.816 -1.051 0.096) 1.334 3.641 ( -0.713 -1.226 -0.102) 1.422 4.188 ( 0.297 4.699 -0.304) 4.718 4.226 ( 0.228 0.901 -0.128) 0.938 4.340 ( -0.612 3.335 1.309) 3.634 4.407 ( -0.548 -3.168 -0.915) 3.343======================= Grid point 37 (23/60) =======================q-point: ( 0.33 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -1.443 1.369 -0.503) 2.052 0.993 ( 0.127 -1.778 -0.949) 2.019 1.091 ( 0.312 2.177 -1.699) 2.779 1.117 ( 0.487 0.164 -0.298) 0.595 1.268 ( 1.583 3.689 1.069) 4.155 1.336 ( -1.225 -0.948 2.926) 3.311 1.427 ( 0.507 2.146 -1.903) 2.912 1.489 ( -0.598 -2.392 -1.154) 2.723 1.613 ( -3.370 3.520 2.141) 5.323 1.685 ( -0.386 -2.465 0.478) 2.540 1.751 ( 0.529 2.884 2.200) 3.666 1.785 ( 2.184 0.251 3.340) 3.998 1.864 ( 1.027 4.701 -3.319) 5.845 1.923 ( 0.933 -0.394 -2.870) 3.044 1.982 ( -1.121 0.844 -0.156) 1.411 2.003 ( -0.499 -1.270 -1.271) 1.864 2.058 ( -2.675 4.885 1.876) 5.877 2.139 ( -2.536 -1.571 -0.511) 3.026 2.258 ( -0.316 4.050 0.094) 4.063 2.286 ( -0.353 4.587 0.563) 4.635 2.360 ( 0.875 -5.146 -0.280) 5.227 2.379 ( 0.419 0.259 0.631) 0.801 2.397 ( 0.282 1.210 -1.437) 1.900 2.506 ( 0.477 -4.099 0.940) 4.233 2.551 ( 3.489 1.296 -0.116) 3.723 2.595 ( 2.069 -1.090 0.946) 2.523 2.736 ( 0.157 2.950 -0.973) 3.110 2.799 ( 0.916 -2.920 -0.880) 3.184 2.956 ( 0.534 0.464 -0.338) 0.784 2.960 ( 0.394 0.114 0.701) 0.812 3.110 ( 0.071 -1.612 0.116) 1.617 3.118 ( -0.466 -0.032 0.075) 0.473 3.150 ( -0.307 -0.952 -0.179) 1.016 3.169 ( -0.715 -1.525 0.331) 1.717 3.297 ( 0.372 -3.349 -0.015) 3.370 3.310 ( -0.051 -5.354 0.061) 5.355 3.620 ( -0.926 -1.228 -0.096) 1.541 3.626 ( -0.694 -1.771 0.113) 1.906 4.196 ( 0.513 3.749 -0.551) 3.824 4.224 ( -0.494 0.897 0.183) 1.040 4.335 ( 0.137 3.592 1.371) 3.847 4.392 ( -0.781 -1.976 -1.038) 2.365======================= Grid point 38 (24/60) =======================q-point: (-0.50 0.45 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( 0.000 3.040 0.000) 3.040 0.996 ( 0.000 -3.281 -0.000) 3.281 1.098 ( -0.000 2.156 0.000) 2.156 1.129 ( 0.000 -0.554 -0.000) 0.554 1.290 ( 0.000 3.166 0.000) 3.166 1.317 ( -0.000 1.396 -0.000) 1.396 1.448 ( -0.000 0.538 0.000) 0.538 1.475 ( 0.000 -1.872 -0.000) 1.872 1.572 ( 0.000 4.083 -0.000) 4.083 1.671 ( -0.000 -4.854 0.000) 4.854 1.762 ( -0.000 3.899 0.000) 3.899 1.819 ( 0.000 -0.847 -0.000) 0.847 1.882 ( 0.000 5.459 0.000) 5.459 1.926 ( -0.000 0.996 -0.000) 0.996 1.977 ( 0.000 2.413 0.000) 2.413 1.993 ( -0.000 -1.042 0.000) 1.042 2.025 ( 0.000 3.170 -0.000) 3.170 2.103 ( 0.000 -3.012 -0.000) 3.012 2.259 ( 0.000 4.675 0.000) 4.675 2.280 ( 0.000 4.413 0.000) 4.413 2.373 ( -0.000 -5.742 0.000) 5.742 2.376 ( 0.000 -3.671 -0.000) 3.671 2.404 ( -0.000 5.819 -0.000) 5.819 2.509 ( 0.000 -3.224 0.000) 3.224 2.590 ( 0.000 -0.115 0.000) 0.115 2.622 ( -0.000 -1.374 -0.000) 1.374 2.735 ( 0.000 4.409 0.000) 4.409 2.808 ( 0.000 -2.855 -0.000) 2.855 2.963 ( 0.000 0.927 -0.000) 0.927 2.964 ( -0.000 0.331 0.000) 0.331 3.110 ( 0.000 0.561 -0.000) 0.561 3.113 ( -0.000 -1.782 0.000) 1.782 3.150 ( -0.000 -2.011 0.000) 2.011 3.157 ( 0.000 -1.930 -0.000) 1.930 3.301 ( 0.000 -3.450 0.000) 3.450 3.309 ( 0.000 -4.984 -0.000) 4.984 3.610 ( 0.000 -1.315 0.000) 1.315 3.618 ( 0.000 -2.096 0.000) 2.096 4.205 ( 0.000 2.600 -0.000) 2.600 4.214 ( -0.000 1.945 0.000) 1.945 4.340 ( 0.000 2.940 0.000) 2.940 4.382 ( 0.000 -0.988 -0.000) 0.988======================= Grid point 77 (25/60) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.323 ( -4.917 0.000 13.335) 14.213 0.325 ( -0.859 0.000 12.400) 12.430 0.520 ( -2.240 0.000 20.622) 20.743 0.634 ( 3.894 0.000 -8.721) 9.551 0.735 ( 0.836 0.000 -10.470) 10.504 1.038 ( 2.097 0.000 -16.949) 17.078 1.228 ( -1.944 0.000 0.289) 1.965 1.270 ( -0.698 0.000 7.842) 7.873 1.294 ( -0.899 0.000 -1.691) 1.915 1.422 ( 0.421 0.000 -4.509) 4.529 1.557 ( 1.256 0.000 2.573) 2.863 1.587 ( 0.701 0.000 3.174) 3.250 1.684 ( -0.448 0.000 -0.690) 0.823 1.771 ( 0.469 0.000 0.755) 0.889 1.785 ( -1.178 0.000 3.946) 4.118 1.804 ( -3.405 0.000 3.711) 5.036 1.930 ( 2.084 0.000 -6.693) 7.010 1.998 ( -0.467 0.000 -4.269) 4.294 2.204 ( 0.243 0.000 0.523) 0.577 2.225 ( -0.457 0.000 -1.196) 1.280 2.245 ( -0.245 0.000 5.472) 5.477 2.290 ( 0.148 0.000 0.799) 0.813 2.307 ( 3.077 0.000 0.955) 3.222 2.398 ( 0.163 0.000 -2.727) 2.732 2.449 ( 0.009 0.000 -0.156) 0.157 2.688 ( -0.797 0.000 1.884) 2.045 2.879 ( -0.686 0.000 -0.549) 0.878 2.966 ( 0.546 0.000 0.103) 0.555 3.036 ( -2.199 0.000 -1.346) 2.578 3.206 ( 0.000 0.000 -0.017) 0.017 3.226 ( -5.180 0.000 0.212) 5.184 3.262 ( -0.003 0.000 0.018) 0.018 3.373 ( 0.640 0.000 0.920) 1.120 3.438 ( -7.909 0.000 -1.598) 8.068 3.535 ( 0.003 0.000 0.017) 0.018 3.553 ( -0.001 0.000 -0.018) 0.018 3.633 ( -0.751 0.000 1.387) 1.578 3.846 ( 3.274 0.000 -1.566) 3.630 4.101 ( -1.893 0.000 3.975) 4.402 4.205 ( 2.480 0.000 -3.997) 4.704 4.512 ( -5.092 0.000 2.889) 5.854 4.570 ( 14.024 0.000 -1.942) 14.157======================= Grid point 78 (26/60) =======================q-point: ( 0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.293 ( 5.759 0.000 8.969) 10.659 0.428 ( 8.860 0.000 8.584) 12.336 0.656 ( 9.762 0.000 9.884) 13.892 0.689 ( 2.147 0.000 -7.548) 7.847 0.790 ( 4.915 0.000 -9.664) 10.842 1.052 ( -2.056 0.000 -1.162) 2.362 1.187 ( -3.407 0.000 0.405) 3.431 1.248 ( -1.845 0.000 7.921) 8.133 1.268 ( 3.004 0.000 -6.880) 7.507 1.403 ( -2.289 0.000 -4.438) 4.994 1.524 ( -3.030 0.000 -0.251) 3.040 1.581 ( -2.358 0.000 1.183) 2.638 1.654 ( -2.188 0.000 0.157) 2.193 1.748 ( -2.446 0.000 -0.041) 2.446 1.757 ( -1.623 0.000 4.593) 4.871 1.785 ( 0.567 0.000 2.447) 2.512 1.972 ( 2.219 0.000 -5.404) 5.842 2.028 ( 3.044 0.000 -2.819) 4.148 2.220 ( 0.933 0.000 0.206) 0.956 2.233 ( 1.301 0.000 -0.389) 1.358 2.238 ( -0.964 0.000 2.204) 2.406 2.297 ( 0.439 0.000 0.377) 0.579 2.320 ( -1.073 0.000 3.617) 3.773 2.450 ( 0.074 0.000 -0.143) 0.161 2.468 ( 5.322 0.000 -5.666) 7.774 2.659 ( -2.680 0.000 2.203) 3.469 2.798 ( -4.001 0.000 1.797) 4.386 2.911 ( -4.429 0.000 2.890) 5.288 3.063 ( 3.307 0.000 -1.429) 3.602 3.190 ( 0.315 0.000 5.258) 5.268 3.204 ( -0.147 0.000 -0.014) 0.147 3.263 ( 0.018 0.000 0.019) 0.026 3.359 ( -1.367 0.000 0.347) 1.410 3.388 ( 0.098 0.000 3.506) 3.508 3.534 ( -0.091 0.000 0.012) 0.092 3.551 ( -0.100 0.000 -0.015) 0.101 3.664 ( 3.122 0.000 0.513) 3.164 3.851 ( -1.598 0.000 -5.090) 5.335 4.098 ( 1.015 0.000 2.502) 2.700 4.246 ( 2.312 0.000 -2.069) 3.103 4.416 ( -3.922 0.000 -1.464) 4.186 4.686 ( -0.563 0.000 -2.446) 2.510======================= Grid point 79 (27/60) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.489 ( 10.904 0.000 -1.592) 11.020 0.623 ( 9.040 0.000 3.689) 9.764 0.650 ( -3.710 0.000 -13.607) 14.103 0.853 ( 5.578 0.000 3.715) 6.702 0.889 ( 4.495 0.000 -5.981) 7.482 1.035 ( 1.553 0.000 5.972) 6.170 1.113 ( -1.368 0.000 7.095) 7.226 1.220 ( -0.874 0.000 6.585) 6.642 1.322 ( -5.313 0.000 -3.964) 6.629 1.334 ( -0.020 0.000 0.312) 0.312 1.463 ( -2.005 0.000 -6.458) 6.762 1.531 ( -2.222 0.000 -0.784) 2.357 1.618 ( -1.163 0.000 0.942) 1.497 1.691 ( -2.785 0.000 -0.896) 2.925 1.722 ( -1.003 0.000 1.470) 1.780 1.812 ( 1.696 0.000 0.779) 1.866 2.007 ( 1.405 0.000 -3.862) 4.109 2.079 ( 1.741 0.000 -0.538) 1.822 2.194 ( -3.500 0.000 -0.275) 3.511 2.235 ( 0.580 0.000 -0.133) 0.595 2.263 ( 1.357 0.000 0.644) 1.502 2.306 ( 0.434 0.000 -0.312) 0.535 2.318 ( 1.249 0.000 3.870) 4.067 2.451 ( 0.049 0.000 -0.098) 0.110 2.542 ( 0.925 0.000 1.908) 2.121 2.604 ( -1.075 0.000 -3.932) 4.077 2.748 ( -1.622 0.000 1.072) 1.944 2.814 ( -4.894 0.000 3.299) 5.902 3.138 ( 4.103 0.000 -1.385) 4.330 3.196 ( -0.484 0.000 3.284) 3.320 3.201 ( -0.140 0.000 -0.010) 0.141 3.263 ( 0.015 0.000 0.018) 0.023 3.350 ( 0.146 0.000 0.480) 0.502 3.380 ( -0.800 0.000 2.061) 2.211 3.532 ( -0.096 0.000 0.006) 0.096 3.549 ( -0.098 0.000 -0.009) 0.099 3.727 ( 2.506 0.000 -0.558) 2.567 3.810 ( -1.543 0.000 -4.918) 5.154 4.136 ( 2.360 0.000 0.447) 2.402 4.285 ( 1.055 0.000 0.694) 1.262 4.362 ( -1.421 0.000 -3.112) 3.421 4.651 ( -1.802 0.000 1.853) 2.585======================= Grid point 80 (28/60) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( -4.524 0.000 -8.576) 9.696 0.647 ( 2.885 0.000 -6.898) 7.477 0.732 ( 0.048 0.000 0.048) 0.068 0.890 ( 2.009 0.000 -3.047) 3.650 0.932 ( 0.107 0.000 0.252) 0.274 1.055 ( 0.662 0.000 2.173) 2.271 1.195 ( 4.690 0.000 10.378) 11.388 1.209 ( -2.991 0.000 -0.477) 3.029 1.260 ( 3.031 0.000 0.044) 3.031 1.296 ( -3.226 0.000 9.034) 9.593 1.415 ( -1.711 0.000 -1.648) 2.376 1.466 ( -3.656 0.000 -4.291) 5.637 1.613 ( 0.672 0.000 1.524) 1.666 1.652 ( -0.918 0.000 -1.440) 1.707 1.760 ( 4.000 0.000 -5.177) 6.542 1.843 ( 1.153 0.000 -1.166) 1.640 1.997 ( -2.683 0.000 0.576) 2.744 2.108 ( 1.784 0.000 1.204) 2.152 2.121 ( -3.190 0.000 -0.171) 3.194 2.241 ( -0.067 0.000 -0.035) 0.075 2.282 ( 0.468 0.000 0.978) 1.084 2.308 ( -0.361 0.000 -0.793) 0.871 2.375 ( 3.577 0.000 -1.017) 3.719 2.452 ( 0.003 0.000 -0.070) 0.070 2.502 ( -3.247 0.000 4.001) 5.152 2.616 ( 0.417 0.000 -4.271) 4.291 2.715 ( -1.307 0.000 3.983) 4.192 2.770 ( 0.935 0.000 1.810) 2.037 3.168 ( -2.101 0.000 1.672) 2.685 3.199 ( 0.001 0.000 -0.008) 0.008 3.219 ( 3.739 0.000 -1.796) 4.148 3.263 ( 0.002 0.000 0.015) 0.015 3.360 ( 0.570 0.000 0.122) 0.583 3.376 ( 0.907 0.000 0.600) 1.087 3.531 ( -0.005 0.000 0.006) 0.008 3.548 ( 0.003 0.000 -0.008) 0.009 3.752 ( 0.430 0.000 -2.115) 2.158 3.788 ( -0.872 0.000 -2.803) 2.935 4.175 ( 1.220 0.000 -1.834) 2.203 4.286 ( -0.462 0.000 2.666) 2.705 4.340 ( -1.295 0.000 -2.608) 2.911 4.627 ( -0.834 0.000 3.283) 3.388======================= Grid point 81 (29/60) =======================q-point: (-0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.455 ( -5.080 0.000 0.852) 5.151 0.615 ( -2.956 0.000 -10.274) 10.691 0.630 ( -8.811 0.000 3.575) 9.509 0.878 ( -5.042 0.000 -5.545) 7.494 0.939 ( -1.193 0.000 -2.710) 2.961 1.090 ( 2.639 0.000 -0.333) 2.659 1.132 ( -7.796 0.000 11.136) 13.594 1.210 ( 2.460 0.000 5.836) 6.333 1.281 ( 1.400 0.000 0.407) 1.458 1.340 ( 3.986 0.000 -3.768) 5.485 1.422 ( 1.783 0.000 -2.626) 3.175 1.470 ( 3.921 0.000 1.611) 4.239 1.640 ( 1.420 0.000 0.221) 1.437 1.664 ( 2.566 0.000 0.125) 2.569 1.827 ( 2.027 0.000 -4.867) 5.272 1.850 ( 0.039 0.000 -1.685) 1.686 1.935 ( -2.642 0.000 1.096) 2.861 2.062 ( -2.499 0.000 1.576) 2.955 2.162 ( 2.929 0.000 0.611) 2.992 2.232 ( -0.785 0.000 0.080) 0.789 2.281 ( -0.963 0.000 -0.261) 0.998 2.294 ( -0.575 0.000 0.294) 0.646 2.392 ( -3.399 0.000 4.211) 5.412 2.443 ( -1.863 0.000 -1.281) 2.261 2.451 ( -0.048 0.000 -0.096) 0.108 2.655 ( 4.362 0.000 -2.948) 5.265 2.719 ( 1.261 0.000 3.706) 3.914 2.827 ( 3.966 0.000 1.742) 4.331 3.121 ( -2.371 0.000 -0.212) 2.381 3.201 ( 0.141 0.000 -0.011) 0.142 3.263 ( -0.013 0.000 0.014) 0.019 3.277 ( 1.972 0.000 -2.011) 2.817 3.364 ( 0.053 0.000 -0.400) 0.404 3.436 ( 5.217 0.000 1.178) 5.349 3.532 ( 0.092 0.000 0.013) 0.093 3.549 ( 0.100 0.000 -0.014) 0.101 3.744 ( -2.225 0.000 -0.792) 2.362 3.764 ( -0.443 0.000 -4.918) 4.938 4.172 ( -1.235 0.000 -1.879) 2.249 4.275 ( -2.458 0.000 2.084) 3.223 4.307 ( -0.235 0.000 -0.364) 0.433 4.615 ( -0.818 0.000 4.052) 4.134======================= Grid point 82 (30/60) =======================q-point: (-0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.366 ( -3.439 0.000 11.904) 12.391 0.440 ( -9.504 0.000 8.443) 12.713 0.582 ( 1.011 0.000 -11.994) 12.036 0.738 ( -15.151 0.000 13.106) 20.033 0.775 ( -3.901 0.000 -9.125) 9.924 1.045 ( -1.593 0.000 -7.727) 7.889 1.191 ( 5.068 0.000 -1.930) 5.423 1.259 ( 1.385 0.000 7.562) 7.688 1.302 ( 0.463 0.000 -5.512) 5.532 1.399 ( 2.202 0.000 -4.620) 5.118 1.482 ( 3.783 0.000 4.018) 5.519 1.551 ( 3.452 0.000 2.170) 4.077 1.671 ( 1.556 0.000 -1.050) 1.877 1.730 ( 3.236 0.000 1.236) 3.464 1.808 ( -1.722 0.000 1.889) 2.556 1.863 ( -0.955 0.000 0.917) 1.323 1.907 ( 0.238 0.000 -5.293) 5.299 2.024 ( -1.399 0.000 -1.987) 2.430 2.213 ( -0.957 0.000 0.282) 0.997 2.217 ( 2.477 0.000 2.255) 3.349 2.249 ( -1.672 0.000 -1.181) 2.047 2.289 ( -0.097 0.000 0.994) 0.999 2.307 ( -3.674 0.000 6.565) 7.523 2.416 ( -1.060 0.000 -2.714) 2.913 2.450 ( -0.065 0.000 -0.137) 0.151 2.697 ( 0.042 0.000 0.683) 0.684 2.807 ( 6.085 0.000 -0.675) 6.123 2.910 ( 3.947 0.000 1.639) 4.274 3.079 ( -1.806 0.000 -1.229) 2.184 3.204 ( 0.147 0.000 -0.015) 0.148 3.263 ( -0.021 0.000 0.015) 0.026 3.291 ( -0.570 0.000 -3.519) 3.565 3.365 ( 0.100 0.000 -0.133) 0.166 3.534 ( 0.094 0.000 0.019) 0.096 3.551 ( 0.098 0.000 -0.018) 0.100 3.561 ( 3.496 0.000 -6.607) 7.474 3.681 ( -2.812 0.000 -0.826) 2.931 3.754 ( 0.806 0.000 -0.433) 0.915 4.155 ( 0.486 0.000 -0.764) 0.906 4.184 ( -5.389 0.000 2.447) 5.919 4.350 ( 4.791 0.000 3.926) 6.194 4.588 ( -2.539 0.000 4.757) 5.392======================= Grid point 83 (31/60) =======================q-point: ( 0.00 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( -0.282 7.238 10.123) 12.448 0.442 ( -2.146 10.295 9.572) 14.220 0.648 ( -0.057 7.593 -6.348) 9.897 0.692 ( 1.795 5.434 -9.221) 10.853 0.842 ( -0.530 12.170 9.138) 15.228 1.139 ( -1.435 5.989 -7.561) 9.752 1.221 ( 0.960 2.716 -2.360) 3.723 1.267 ( 0.498 -0.197 -0.359) 0.645 1.326 ( -0.098 2.616 3.948) 4.737 1.494 ( 0.346 5.482 -2.230) 5.929 1.540 ( 0.691 -3.167 1.031) 3.401 1.576 ( 0.032 4.020 0.202) 4.025 1.708 ( 0.665 1.403 1.360) 2.064 1.756 ( -0.312 -0.752 2.576) 2.702 1.772 ( -1.190 -0.982 0.350) 1.582 1.848 ( -0.700 1.017 0.643) 1.392 1.950 ( -0.123 3.187 -1.822) 3.673 1.959 ( 0.299 -2.755 -4.122) 4.967 2.170 ( 0.612 -4.063 3.584) 5.452 2.210 ( -0.725 -1.060 -0.534) 1.390 2.239 ( -0.186 1.938 0.110) 1.950 2.311 ( 1.578 -2.546 -0.859) 3.116 2.340 ( -0.341 1.325 0.991) 1.690 2.372 ( 0.522 3.833 -0.545) 3.906 2.522 ( -0.607 4.174 1.759) 4.570 2.680 ( -0.554 -0.265 0.639) 0.886 2.812 ( 0.012 -3.156 0.462) 3.189 2.934 ( 0.057 -1.692 2.658) 3.152 3.024 ( -0.809 -0.593 -0.865) 1.324 3.097 ( 0.905 -2.958 -0.889) 3.218 3.251 ( -0.462 -2.014 -1.570) 2.595 3.321 ( -0.389 1.104 0.080) 1.174 3.389 ( 0.027 3.729 -0.569) 3.772 3.535 ( 0.281 1.417 0.935) 1.721 3.594 ( 0.456 2.429 0.121) 2.475 3.609 ( -1.827 2.311 -0.526) 2.993 3.744 ( -1.674 4.923 1.265) 5.352 3.865 ( -1.399 4.722 -7.855) 9.271 4.053 ( -2.139 -4.448 3.832) 6.248 4.158 ( 2.310 -4.252 -4.067) 6.321 4.431 ( -4.246 -7.054 2.875) 8.720 4.484 ( 8.597 -5.474 -1.490) 10.300======================= Grid point 84 (32/60) =======================q-point: ( 0.17 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.433 ( 2.691 11.661 6.771) 13.750 0.497 ( 8.151 5.178 8.851) 13.100 0.700 ( 2.040 3.424 -10.889) 11.596 0.734 ( 5.678 6.616 -6.037) 10.605 0.935 ( 7.758 11.466 7.051) 15.536 1.082 ( -3.503 2.445 2.237) 4.822 1.201 ( -3.799 1.710 -0.318) 4.178 1.277 ( -0.817 4.795 -2.183) 5.332 1.330 ( 2.068 2.515 -0.190) 3.262 1.479 ( -1.474 6.146 -2.986) 6.990 1.500 ( -4.891 -2.634 -1.783) 5.834 1.549 ( -0.535 2.170 1.076) 2.481 1.720 ( -0.582 3.705 0.093) 3.751 1.743 ( -1.671 -0.906 1.978) 2.744 1.757 ( -0.283 -0.347 2.179) 2.225 1.823 ( -1.554 4.266 1.869) 4.910 1.949 ( 1.562 -1.906 -4.954) 5.533 2.005 ( 2.796 -1.496 -1.188) 3.386 2.185 ( -0.430 -3.118 1.323) 3.414 2.218 ( 1.840 -2.640 1.593) 3.591 2.241 ( 0.498 1.760 0.111) 1.832 2.319 ( -0.528 -0.822 -0.657) 1.177 2.357 ( 0.770 2.197 0.348) 2.354 2.401 ( 2.928 1.127 -2.039) 3.741 2.504 ( -1.186 1.623 2.941) 3.562 2.662 ( -1.372 1.092 -0.200) 1.764 2.775 ( -2.737 -1.511 0.381) 3.150 2.895 ( -3.755 -1.114 2.577) 4.689 3.039 ( 1.749 -1.506 -0.231) 2.320 3.108 ( 0.311 -3.530 -0.864) 3.648 3.234 ( -0.972 -1.362 -0.937) 1.917 3.326 ( 0.575 0.128 0.696) 0.912 3.386 ( -0.100 5.158 -0.374) 5.172 3.533 ( -0.724 4.984 1.135) 5.163 3.589 ( -0.208 2.624 0.100) 2.634 3.628 ( 1.864 3.108 1.175) 3.810 3.688 ( -1.760 9.165 2.222) 9.593 3.844 ( -0.613 0.436 -5.659) 5.709 4.046 ( 0.757 -4.931 2.582) 5.618 4.199 ( 2.170 -4.311 -2.443) 5.410 4.341 ( -4.110 -6.527 -0.608) 7.737 4.562 ( 0.058 -9.625 -0.818) 9.660======================= Grid point 85 (33/60) =======================q-point: ( 0.33 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( 7.608 6.171 1.279) 9.879 0.673 ( 2.477 3.252 -3.087) 5.123 0.702 ( 5.073 5.388 -1.343) 7.522 0.869 ( 5.870 5.558 -5.045) 9.529 1.021 ( -1.387 4.838 -0.518) 5.060 1.094 ( 1.440 6.753 1.005) 6.977 1.146 ( 3.385 4.705 7.836) 9.747 1.214 ( -4.545 1.163 4.167) 6.275 1.336 ( -2.543 0.387 -3.435) 4.291 1.400 ( -3.777 -1.876 -1.734) 4.559 1.466 ( 0.078 6.449 1.302) 6.579 1.551 ( -0.073 4.703 -1.489) 4.933 1.684 ( -1.919 4.686 0.433) 5.082 1.699 ( -2.856 0.521 -0.011) 2.903 1.743 ( -0.394 0.766 -0.250) 0.897 1.826 ( 1.399 2.674 0.211) 3.025 1.988 ( 2.157 -1.392 -3.279) 4.165 2.047 ( 1.130 -2.741 0.396) 2.991 2.153 ( -2.493 -2.576 -0.065) 3.586 2.256 ( 1.045 0.469 0.435) 1.225 2.267 ( 2.227 -0.627 1.728) 2.888 2.309 ( -0.298 1.579 -0.174) 1.616 2.365 ( 0.667 2.744 -0.199) 2.831 2.437 ( -0.457 -0.579 -0.709) 1.023 2.503 ( 1.517 -1.955 1.781) 3.049 2.624 ( -2.088 1.257 -2.543) 3.522 2.733 ( -1.335 -0.925 1.021) 1.918 2.809 ( -4.453 -0.250 2.787) 5.259 3.076 ( 1.793 -3.238 -0.010) 3.701 3.111 ( -0.083 -4.224 0.277) 4.234 3.218 ( -0.416 -1.187 -0.820) 1.502 3.333 ( 0.047 -0.733 0.667) 0.992 3.386 ( 0.019 6.207 0.082) 6.207 3.512 ( -1.039 7.223 1.035) 7.370 3.594 ( 0.500 3.310 1.026) 3.501 3.627 ( -0.613 7.945 2.824) 8.454 3.716 ( 2.404 1.415 -1.629) 3.230 3.822 ( -1.106 2.413 -5.381) 6.000 4.079 ( 2.194 -5.425 0.764) 5.902 4.230 ( 0.494 -4.994 0.339) 5.030 4.282 ( -1.581 -7.498 -2.563) 8.080 4.542 ( -1.236 -9.601 1.871) 9.859======================= Grid point 86 (34/60) =======================q-point: (-0.50 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.624 ( -3.185 6.917 -4.867) 9.038 0.678 ( 3.674 3.570 -4.368) 6.732 0.827 ( 2.530 5.818 -0.231) 6.348 0.900 ( -3.311 5.526 -0.831) 6.496 1.022 ( 2.834 3.746 1.959) 5.089 1.063 ( -2.041 2.446 0.306) 3.200 1.163 ( 0.713 -1.038 2.257) 2.584 1.232 ( -0.272 0.538 1.396) 1.521 1.292 ( 0.541 3.588 -0.161) 3.632 1.386 ( 2.147 1.710 0.375) 2.770 1.452 ( -1.279 7.021 4.005) 8.183 1.509 ( -3.907 6.597 1.635) 7.840 1.644 ( -0.742 1.499 -0.415) 1.723 1.678 ( 0.191 3.779 0.122) 3.786 1.767 ( 2.499 -0.959 -4.489) 5.227 1.859 ( 1.878 3.013 -2.609) 4.406 1.994 ( -2.533 0.050 0.693) 2.626 2.057 ( -0.118 -4.384 2.719) 5.160 2.110 ( -0.531 -0.470 -1.173) 1.371 2.269 ( 0.274 1.570 -0.357) 1.633 2.295 ( 0.157 0.198 0.663) 0.710 2.310 ( 0.243 0.754 0.655) 1.028 2.397 ( 1.425 1.051 -2.742) 3.264 2.414 ( -0.388 -0.954 0.491) 1.140 2.527 ( 0.312 0.547 1.168) 1.327 2.588 ( -1.129 -1.700 -2.416) 3.162 2.713 ( -0.868 0.518 3.004) 3.170 2.762 ( 0.424 -0.619 1.961) 2.100 3.099 ( -0.428 -4.043 0.271) 4.074 3.105 ( 0.212 -4.464 0.491) 4.496 3.221 ( 0.777 -1.697 -1.402) 2.335 3.333 ( 0.010 -0.471 0.638) 0.793 3.383 ( -0.292 6.074 0.551) 6.106 3.506 ( 0.428 6.180 0.151) 6.197 3.603 ( 0.216 3.789 0.614) 3.844 3.630 ( 0.862 7.352 3.202) 8.066 3.748 ( 1.304 2.803 -4.667) 5.598 3.798 ( -1.212 2.573 -3.373) 4.412 4.117 ( 1.174 -5.531 -1.381) 5.820 4.220 ( -0.859 -6.166 2.396) 6.670 4.263 ( -0.851 -7.221 -2.287) 7.622 4.526 ( -0.602 -9.327 2.930) 9.795======================= Grid point 87 (35/60) =======================q-point: (-0.33 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( -4.361 8.535 1.622) 9.721 0.672 ( -2.140 5.370 -8.225) 10.053 0.730 ( -10.223 6.762 5.089) 13.271 0.832 ( -3.573 1.958 -5.969) 7.227 1.063 ( 0.874 4.071 -3.510) 5.446 1.108 ( 3.249 3.748 2.215) 5.433 1.159 ( -2.182 4.056 3.737) 5.930 1.225 ( 1.913 -0.487 6.439) 6.735 1.312 ( -0.878 3.089 -2.395) 4.006 1.404 ( 1.547 -0.886 -2.355) 2.954 1.441 ( 0.062 8.012 2.477) 8.386 1.486 ( 2.265 4.341 1.368) 5.084 1.672 ( 2.715 1.122 1.144) 3.153 1.695 ( 1.436 3.689 -0.307) 3.970 1.807 ( 1.458 -1.724 -3.388) 4.072 1.894 ( 1.779 3.806 -4.777) 6.362 1.920 ( -3.911 -0.583 2.071) 4.464 2.029 ( -2.015 -2.874 2.398) 4.251 2.141 ( 2.323 -0.776 -0.248) 2.461 2.264 ( -0.686 1.738 -0.283) 1.890 2.279 ( -1.658 0.199 0.367) 1.710 2.314 ( -0.058 -0.291 1.280) 1.314 2.378 ( -1.634 -1.151 0.394) 2.037 2.405 ( -2.234 0.988 -1.286) 2.761 2.527 ( -0.108 3.645 0.786) 3.730 2.619 ( 4.377 -2.420 -2.506) 5.595 2.713 ( 0.742 -0.008 2.680) 2.781 2.812 ( 3.743 -1.255 2.162) 4.501 3.079 ( -1.071 -2.869 -0.124) 3.064 3.104 ( -0.598 -5.127 0.393) 5.177 3.241 ( 1.040 -2.362 -1.886) 3.196 3.335 ( 0.132 0.767 0.703) 1.048 3.379 ( -0.072 4.927 0.278) 4.935 3.521 ( 0.710 3.394 0.338) 3.484 3.603 ( -0.220 3.829 0.126) 3.838 3.668 ( 2.659 4.409 4.101) 6.582 3.750 ( -2.970 1.957 -0.978) 3.689 3.788 ( 2.960 7.693 -9.109) 12.285 4.113 ( -1.168 -5.586 -1.397) 5.875 4.205 ( -1.834 -6.635 1.964) 7.159 4.248 ( 0.560 -4.943 -0.502) 5.000 4.517 ( -0.694 -9.020 3.444) 9.680======================= Grid point 88 (36/60) =======================q-point: (-0.17 0.09 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.460 ( -4.735 8.670 7.159) 12.200 0.527 ( -8.367 6.320 9.642) 14.245 0.652 ( 0.480 6.642 -10.280) 12.249 0.730 ( -4.966 4.032 -9.280) 11.271 0.948 ( -8.981 11.892 10.437) 18.194 1.159 ( -0.025 9.797 -7.343) 12.243 1.184 ( 3.779 0.167 -0.664) 3.841 1.259 ( -0.297 -1.299 2.961) 3.247 1.303 ( 1.890 0.825 -0.698) 2.177 1.465 ( 2.391 5.510 0.140) 6.008 1.485 ( 4.302 -3.527 0.411) 5.578 1.535 ( 2.453 5.360 0.201) 5.899 1.701 ( 0.398 1.260 0.993) 1.653 1.743 ( 2.317 1.084 0.364) 2.584 1.803 ( -1.874 -0.486 0.880) 2.126 1.868 ( -1.339 -1.392 0.366) 1.966 1.923 ( 1.533 2.626 -4.710) 5.607 1.995 ( -1.623 -1.353 -0.041) 2.114 2.169 ( 0.128 -2.357 1.441) 2.765 2.239 ( -2.036 -0.206 0.157) 2.053 2.248 ( -0.750 1.657 -0.143) 1.824 2.302 ( -0.835 -1.570 2.117) 2.765 2.348 ( -0.661 3.347 0.592) 3.462 2.375 ( -0.743 -0.493 -1.195) 1.491 2.526 ( -0.060 4.862 1.049) 4.974 2.680 ( 0.937 -1.398 -0.709) 1.826 2.764 ( 3.919 -2.274 0.591) 4.569 2.891 ( 3.586 -1.546 2.455) 4.613 3.058 ( -1.428 -1.635 -0.947) 2.368 3.087 ( -0.479 -4.722 0.174) 4.749 3.253 ( 0.313 -2.391 -1.946) 3.098 3.333 ( -0.480 1.837 0.313) 1.924 3.383 ( 0.426 3.404 -0.241) 3.439 3.530 ( 0.220 1.477 0.756) 1.674 3.596 ( -0.380 3.291 -0.196) 3.318 3.672 ( -4.095 1.106 -1.110) 4.384 3.728 ( 2.376 -0.593 3.254) 4.072 3.861 ( 3.493 10.285 -11.399) 15.746 4.104 ( 0.762 -4.660 -0.872) 4.802 4.138 ( -3.968 -4.129 1.490) 5.917 4.308 ( 5.913 -2.315 1.788) 6.597 4.494 ( -2.087 -8.323 3.988) 9.462======================= Grid point 89 (37/60) =======================q-point: ( 0.00 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.605 ( -0.616 12.512 1.289) 12.593 0.684 ( 0.497 12.870 5.357) 13.949 0.759 ( 0.105 4.883 -9.105) 10.333 0.842 ( 0.266 8.939 -7.385) 11.598 1.142 ( 0.000 6.623 6.948) 9.598 1.176 ( -3.170 5.213 4.981) 7.876 1.240 ( 0.543 2.507 3.758) 4.550 1.334 ( 1.001 1.721 1.894) 2.748 1.447 ( -0.024 3.979 -3.676) 5.418 1.492 ( 2.179 6.545 -3.902) 7.925 1.638 ( 0.912 6.341 1.998) 6.711 1.702 ( -2.177 2.519 -0.709) 3.404 1.711 ( -1.431 0.072 0.801) 1.642 1.753 ( 2.021 5.611 -0.019) 5.964 1.792 ( 0.851 1.976 -2.188) 3.069 1.839 ( 0.291 -0.352 -1.250) 1.331 1.899 ( 0.732 -3.287 -2.846) 4.410 2.035 ( -2.056 4.062 2.834) 5.363 2.119 ( 0.577 -1.367 0.425) 1.544 2.156 ( -0.735 -2.888 -1.790) 3.476 2.266 ( -0.236 -0.059 -1.337) 1.359 2.295 ( -0.711 3.062 -0.261) 3.154 2.375 ( -0.055 0.502 3.831) 3.864 2.447 ( 1.599 3.018 -1.635) 3.786 2.586 ( -1.818 2.162 4.898) 5.655 2.690 ( 0.904 1.033 -1.534) 2.059 2.770 ( 0.281 -1.913 -1.225) 2.289 2.900 ( 0.275 -1.555 2.144) 2.663 3.013 ( -0.483 -0.555 0.011) 0.736 3.047 ( 0.880 -2.152 -1.029) 2.543 3.196 ( -0.076 -3.082 -1.082) 3.268 3.299 ( -0.628 -1.842 -0.308) 1.970 3.450 ( 0.427 -6.558 0.351) 6.581 3.469 ( 0.016 -0.468 -0.048) 0.471 3.592 ( -0.226 -2.493 -0.770) 2.619 3.711 ( -0.236 6.707 -0.139) 6.713 3.773 ( 0.132 0.585 1.799) 1.896 3.883 ( 1.109 -4.725 -0.589) 4.889 3.949 ( -2.655 -5.301 2.229) 6.334 4.052 ( 1.775 -6.298 -4.665) 8.036 4.302 ( -1.735 -3.377 5.658) 6.814 4.430 ( 1.597 0.089 -5.334) 5.568======================= Grid point 90 (38/60) =======================q-point: ( 0.17 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.647 ( 4.041 9.462 4.251) 11.132 0.697 ( 1.080 13.425 3.375) 13.885 0.800 ( 3.231 5.656 -7.446) 9.893 0.863 ( 3.301 6.576 -7.224) 10.311 1.127 ( -1.165 1.517 3.101) 3.643 1.215 ( 4.639 10.491 5.909) 12.903 1.236 ( -0.851 6.008 2.004) 6.391 1.325 ( -1.324 -0.517 1.666) 2.190 1.403 ( -3.946 0.624 -1.873) 4.412 1.474 ( -4.512 5.967 -2.093) 7.768 1.631 ( -1.339 6.434 2.338) 6.976 1.665 ( 0.391 4.339 -2.941) 5.256 1.696 ( 0.029 0.179 0.870) 0.889 1.780 ( 0.429 3.914 -0.389) 3.956 1.820 ( 0.778 5.531 -1.174) 5.707 1.882 ( 3.636 -0.129 -2.400) 4.359 1.919 ( 0.529 -0.712 -3.437) 3.549 1.987 ( -1.394 0.704 3.746) 4.059 2.142 ( -0.243 -0.658 1.118) 1.320 2.168 ( 2.713 -1.589 -0.169) 3.149 2.265 ( 0.022 -1.369 -0.587) 1.490 2.291 ( 0.884 1.893 -0.099) 2.092 2.379 ( 0.168 -0.395 0.874) 0.973 2.471 ( 1.037 3.585 -1.490) 4.019 2.541 ( -2.886 2.168 4.815) 6.017 2.691 ( -1.396 1.006 -1.955) 2.604 2.746 ( -1.743 -1.411 -0.416) 2.281 2.876 ( -2.570 -0.749 1.524) 3.081 3.012 ( 0.293 -1.162 0.407) 1.266 3.050 ( -0.299 -2.406 -1.227) 2.717 3.188 ( -0.590 -2.712 -1.134) 2.998 3.296 ( 0.088 -1.998 0.615) 2.093 3.462 ( 0.774 -3.319 -0.065) 3.409 3.490 ( 1.550 -3.367 0.127) 3.709 3.583 ( -0.418 -1.836 -0.266) 1.902 3.731 ( 1.735 6.760 0.176) 6.981 3.815 ( 3.861 0.965 1.435) 4.230 3.891 ( -0.977 0.513 -2.361) 2.606 3.916 ( 0.317 -7.346 2.421) 7.741 4.077 ( 0.880 -8.058 -3.965) 9.024 4.243 ( -4.329 -0.119 4.685) 6.380 4.405 ( -3.007 -4.205 -3.276) 6.120======================= Grid point 91 (39/60) =======================q-point: ( 0.33 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 2.588 8.378 4.699) 9.948 0.793 ( 6.023 8.090 0.866) 10.123 0.840 ( 2.742 8.343 -3.338) 9.395 0.967 ( 5.266 3.287 -2.952) 6.874 1.113 ( 0.231 4.165 -1.533) 4.444 1.183 ( -3.213 3.589 1.539) 5.057 1.267 ( -4.037 4.047 -0.061) 5.717 1.291 ( -2.807 -1.416 -2.536) 4.039 1.339 ( -4.126 6.508 0.497) 7.722 1.399 ( 3.655 4.553 2.417) 6.319 1.608 ( -1.033 6.063 3.752) 7.204 1.689 ( 1.707 0.715 -2.700) 3.274 1.701 ( -0.391 5.024 0.433) 5.058 1.769 ( -1.221 5.129 -0.487) 5.295 1.808 ( -1.954 6.885 1.939) 7.415 1.913 ( 0.843 4.234 -2.722) 5.103 1.953 ( 2.531 -1.953 -0.576) 3.249 1.997 ( 1.119 -1.530 -0.561) 1.977 2.125 ( -1.064 0.284 1.516) 1.874 2.227 ( 2.626 -1.256 0.777) 3.013 2.271 ( 0.637 -1.543 0.196) 1.681 2.323 ( 1.731 1.048 -0.535) 2.093 2.389 ( 1.250 -0.324 -1.466) 1.954 2.469 ( -3.027 3.191 0.609) 4.440 2.501 ( 0.658 1.608 1.598) 2.360 2.627 ( -3.842 -0.924 -2.221) 4.533 2.733 ( 0.051 0.520 0.841) 0.990 2.813 ( -3.477 0.670 1.160) 3.726 3.020 ( 0.377 -2.399 0.193) 2.436 3.044 ( -0.215 -2.555 -0.237) 2.575 3.175 ( -0.494 -2.632 -1.146) 2.913 3.296 ( -0.056 -2.239 0.671) 2.338 3.478 ( 0.700 -1.421 0.282) 1.609 3.510 ( 0.182 -3.404 -0.037) 3.409 3.580 ( 0.064 -2.195 0.359) 2.225 3.759 ( 0.652 6.755 1.183) 6.889 3.879 ( 0.960 3.324 -0.845) 3.561 3.915 ( 4.412 5.311 -1.478) 7.061 3.936 ( 1.788 -7.171 0.359) 7.399 4.080 ( -0.315 -9.914 -2.653) 10.268 4.150 ( -4.887 -0.958 2.531) 5.586 4.341 ( -2.790 -8.005 -0.084) 8.478======================= Grid point 92 (40/60) =======================q-point: (-0.50 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 2.072 5.956 -0.370) 6.317 0.823 ( -0.442 10.351 -0.111) 10.361 0.944 ( 2.154 6.587 -1.999) 7.213 1.011 ( 0.141 2.590 6.516) 7.013 1.087 ( -3.548 3.190 1.640) 5.045 1.138 ( -2.753 2.956 0.648) 4.091 1.192 ( 2.717 4.817 -5.362) 7.703 1.232 ( -2.398 0.557 -2.675) 3.636 1.327 ( 2.491 2.170 -4.499) 5.582 1.470 ( 1.497 4.705 2.208) 5.409 1.594 ( -0.518 5.977 3.755) 7.077 1.690 ( -0.023 6.621 2.543) 7.093 1.704 ( -1.854 4.752 -0.585) 5.134 1.742 ( -1.347 2.313 0.435) 2.712 1.785 ( 1.167 6.573 0.394) 6.688 1.938 ( 0.914 3.233 -2.954) 4.474 1.966 ( -1.054 -3.299 1.708) 3.861 2.011 ( 0.217 0.707 -1.528) 1.697 2.121 ( 0.873 2.169 0.483) 2.387 2.258 ( 0.332 -1.318 0.751) 1.553 2.280 ( -0.051 -2.587 0.762) 2.698 2.343 ( 0.175 2.450 -0.103) 2.458 2.390 ( -2.247 0.066 0.025) 2.249 2.451 ( 2.927 2.486 -3.126) 4.951 2.532 ( 1.957 0.818 -0.748) 2.250 2.560 ( -2.317 -1.179 -0.297) 2.617 2.744 ( 1.173 0.796 1.861) 2.340 2.754 ( -2.148 1.049 1.215) 2.682 3.026 ( 0.293 -3.088 -0.175) 3.107 3.038 ( -0.520 -2.414 0.589) 2.539 3.172 ( 0.286 -2.877 -1.307) 3.173 3.297 ( 0.189 -2.289 0.428) 2.336 3.490 ( 0.432 0.129 0.745) 0.871 3.501 ( -0.787 -3.660 -0.201) 3.749 3.583 ( 0.196 -2.717 0.488) 2.767 3.765 ( 0.198 6.667 1.466) 6.829 3.891 ( -0.417 4.098 -2.124) 4.635 3.945 ( 0.843 0.709 -1.592) 1.935 4.001 ( 0.051 3.444 -0.389) 3.466 4.069 ( -2.090 -7.583 1.421) 7.994 4.085 ( 2.265 -7.670 -1.763) 8.189 4.306 ( -0.667 -10.389 1.746) 10.556======================= Grid point 93 (41/60) =======================q-point: (-0.33 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.746 ( -3.287 8.875 3.976) 10.266 0.804 ( -4.168 7.893 -1.753) 9.097 0.854 ( -4.485 7.353 -1.874) 8.815 0.951 ( -5.564 6.380 -4.256) 9.475 1.108 ( 3.399 1.603 -1.777) 4.157 1.182 ( 4.000 -1.095 5.849) 7.170 1.194 ( 0.814 2.747 1.174) 3.096 1.268 ( 3.322 4.543 -2.526) 6.169 1.386 ( 2.422 4.825 -1.190) 5.528 1.456 ( -2.327 6.249 -1.007) 6.744 1.595 ( -0.421 5.554 4.591) 7.218 1.644 ( -1.087 8.762 1.350) 8.932 1.709 ( 0.933 3.181 1.244) 3.541 1.739 ( 1.230 0.515 -1.206) 1.798 1.820 ( 1.225 4.507 -1.646) 4.952 1.900 ( -3.652 -1.035 1.918) 4.253 1.950 ( -1.315 -0.472 -1.065) 1.757 2.020 ( 1.072 3.315 -2.311) 4.181 2.146 ( 1.001 1.057 0.162) 1.465 2.239 ( -2.232 -2.619 -0.495) 3.477 2.272 ( -0.237 -0.961 0.944) 1.368 2.330 ( -1.242 2.644 -0.023) 2.921 2.374 ( 0.534 -0.177 -1.253) 1.374 2.450 ( -2.600 2.430 0.328) 3.574 2.573 ( 1.845 0.356 2.534) 3.155 2.589 ( 4.589 0.380 -4.328) 6.320 2.729 ( -0.475 0.900 0.915) 1.369 2.789 ( 3.116 -0.480 2.694) 4.147 3.026 ( -0.513 -2.340 0.617) 2.474 3.031 ( 0.096 -2.406 -0.393) 2.440 3.182 ( 0.702 -3.227 -1.337) 3.563 3.305 ( 0.461 -2.278 0.164) 2.330 3.480 ( -1.116 -2.175 0.034) 2.445 3.495 ( -0.199 -1.805 0.793) 1.981 3.587 ( 0.123 -2.669 0.012) 2.671 3.771 ( 0.130 6.528 0.885) 6.589 3.849 ( -3.275 4.875 -0.318) 5.881 3.932 ( -3.813 -0.745 -0.936) 3.996 3.973 ( 1.139 -6.065 -2.726) 6.746 4.038 ( -1.287 -8.137 0.904) 8.287 4.188 ( 6.404 0.836 -0.738) 6.501 4.313 ( 1.082 -8.151 1.715) 8.399======================= Grid point 94 (42/60) =======================q-point: (-0.17 0.18 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.670 ( -5.740 10.385 1.152) 11.921 0.690 ( -2.078 10.913 5.910) 12.583 0.809 ( -3.391 6.975 -6.674) 10.232 0.853 ( -1.629 8.013 -8.280) 11.637 1.150 ( 0.166 1.425 1.898) 2.379 1.208 ( 0.634 1.378 2.076) 2.571 1.274 ( -3.555 6.276 7.693) 10.545 1.277 ( 3.968 2.865 2.111) 5.330 1.429 ( 2.160 10.978 -6.800) 13.093 1.432 ( 1.956 1.269 1.034) 2.551 1.596 ( 1.602 5.982 3.956) 7.349 1.684 ( 2.988 5.074 -2.365) 6.346 1.717 ( 0.433 3.174 -0.729) 3.285 1.762 ( -0.527 0.858 1.046) 1.452 1.809 ( -2.019 1.525 0.548) 2.589 1.848 ( -0.783 0.318 -2.494) 2.634 1.913 ( -1.839 -2.018 -0.584) 2.792 2.039 ( 0.788 3.522 -0.958) 3.734 2.142 ( -1.535 -0.626 1.232) 2.066 2.189 ( -2.304 -3.447 -1.599) 4.444 2.272 ( -0.090 0.985 -1.169) 1.531 2.307 ( -0.691 2.721 -0.798) 2.919 2.384 ( -0.629 0.714 2.670) 2.835 2.417 ( 0.571 2.420 -0.113) 2.489 2.599 ( 0.348 1.895 3.548) 4.037 2.663 ( 2.324 0.170 -2.518) 3.431 2.742 ( 1.772 -0.714 -0.424) 1.957 2.860 ( 3.282 -1.285 2.597) 4.378 3.023 ( -0.053 -1.923 -0.114) 1.927 3.029 ( 0.204 -1.470 -0.367) 1.528 3.193 ( 0.405 -3.306 -1.180) 3.533 3.310 ( -0.098 -2.155 -0.295) 2.178 3.457 ( -1.096 -4.425 0.214) 4.564 3.483 ( -0.973 -1.265 0.501) 1.673 3.590 ( 0.283 -2.541 -0.587) 2.624 3.747 ( -2.654 6.663 -1.162) 7.266 3.795 ( -1.932 3.195 2.861) 4.704 3.875 ( -0.994 -5.560 -0.729) 5.695 3.989 ( -0.684 -5.883 -0.271) 5.929 4.023 ( 0.681 -6.954 -2.328) 7.365 4.297 ( 2.686 -4.654 4.193) 6.816 4.358 ( 4.264 1.703 -3.640) 5.859======================= Grid point 95 (43/60) =======================q-point: ( 0.00 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.844 ( -1.575 8.692 -1.726) 9.001 0.866 ( -0.505 6.905 -2.635) 7.408 0.936 ( 2.419 11.559 1.774) 11.942 1.005 ( -0.179 4.827 -2.705) 5.536 1.122 ( -0.488 0.967 -0.837) 1.369 1.266 ( 0.909 4.960 0.283) 5.051 1.302 ( 1.201 -2.597 2.589) 3.859 1.393 ( -0.858 4.149 2.472) 4.906 1.580 ( -2.244 10.530 4.824) 11.797 1.604 ( -0.029 -3.803 3.306) 5.039 1.712 ( 0.504 6.762 -2.777) 7.327 1.724 ( -0.557 4.214 0.664) 4.302 1.797 ( 0.712 -1.094 -0.545) 1.414 1.808 ( -0.424 2.632 0.521) 2.716 1.830 ( -0.646 -0.071 0.466) 0.800 1.893 ( 0.041 5.402 -4.491) 7.025 1.924 ( 3.632 6.818 -5.270) 9.351 2.092 ( -0.374 2.034 -0.583) 2.149 2.113 ( 0.602 3.098 0.868) 3.273 2.164 ( -0.986 2.096 0.896) 2.484 2.276 ( -1.894 0.726 -1.129) 2.321 2.337 ( 0.628 -1.102 -0.786) 1.492 2.378 ( -2.339 2.220 3.554) 4.799 2.495 ( 2.527 1.838 -1.876) 3.644 2.608 ( -1.181 -0.311 4.438) 4.603 2.689 ( 1.151 -3.253 0.703) 3.522 2.721 ( -0.152 -1.245 -2.954) 3.209 2.873 ( 0.203 -1.294 0.672) 1.472 2.998 ( -0.170 -1.159 0.607) 1.319 3.007 ( 0.251 -1.861 0.135) 1.883 3.143 ( 0.351 -1.750 -0.773) 1.945 3.259 ( -0.378 -2.189 -0.294) 2.241 3.311 ( 0.290 -6.630 -0.091) 6.637 3.340 ( -0.304 -9.026 -0.350) 9.038 3.517 ( -0.028 -6.284 0.011) 6.284 3.714 ( -0.006 -9.060 1.950) 9.267 3.770 ( 0.345 -3.514 -0.294) 3.543 3.785 ( -0.148 -4.420 -0.321) 4.434 3.909 ( -1.451 5.064 1.742) 5.549 3.985 ( 0.933 3.401 -4.875) 6.017 4.303 ( 1.071 1.864 5.799) 6.185 4.449 ( -0.835 0.983 -4.105) 4.303======================= Grid point 96 (44/60) =======================q-point: ( 0.17 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( 0.699 8.485 1.302) 8.612 0.882 ( 1.674 3.904 -1.214) 4.418 0.967 ( 1.437 11.362 -0.106) 11.453 1.007 ( 0.718 6.222 -4.047) 7.457 1.127 ( 1.699 -0.075 0.227) 1.716 1.296 ( -0.769 3.632 -0.035) 3.713 1.325 ( 0.035 1.093 0.622) 1.258 1.362 ( 0.017 1.935 0.399) 1.976 1.518 ( -3.224 9.027 3.533) 10.216 1.567 ( -4.889 -0.393 3.447) 5.994 1.682 ( -1.295 4.781 -1.579) 5.199 1.705 ( -0.396 2.766 1.850) 3.351 1.807 ( 2.147 2.721 -0.062) 3.467 1.837 ( 1.284 2.267 1.463) 2.988 1.867 ( 2.298 -1.335 -3.026) 4.027 1.920 ( 2.277 4.217 -3.060) 5.686 1.976 ( 1.956 6.386 -5.477) 8.638 2.054 ( -2.898 6.358 1.462) 7.139 2.142 ( 0.925 0.656 2.110) 2.396 2.176 ( 2.521 1.798 -0.139) 3.099 2.246 ( -0.924 0.098 1.249) 1.556 2.336 ( -1.179 -0.277 2.078) 2.405 2.353 ( 0.881 0.768 -1.717) 2.077 2.528 ( 0.921 1.996 -1.806) 2.845 2.579 ( -1.779 0.873 4.616) 5.024 2.686 ( -3.056 -1.077 -2.740) 4.243 2.712 ( 0.840 -2.351 -0.014) 2.496 2.861 ( -1.287 -0.916 0.231) 1.596 2.990 ( -0.544 -1.044 0.784) 1.415 3.005 ( -0.333 -2.158 -0.066) 2.185 3.142 ( -0.436 -1.569 -1.151) 1.994 3.252 ( -0.284 -2.315 0.203) 2.341 3.332 ( 1.416 -7.097 -0.404) 7.248 3.358 ( 1.787 -8.671 0.225) 8.856 3.520 ( 0.388 -5.862 0.006) 5.875 3.717 ( 0.115 -10.085 1.872) 10.258 3.792 ( 1.735 -4.539 -0.363) 4.873 3.795 ( 0.941 -6.408 -0.394) 6.489 3.898 ( 0.280 6.332 0.783) 6.387 4.008 ( 1.813 4.207 -2.984) 5.467 4.298 ( -1.960 3.271 5.653) 6.819 4.389 ( -4.520 1.210 -4.427) 6.442======================= Grid point 97 (45/60) =======================q-point: ( 0.33 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.844 ( -0.220 4.802 4.279) 6.435 0.937 ( 4.391 4.277 -1.677) 6.355 1.020 ( 3.063 9.061 -1.181) 9.637 1.038 ( 2.271 4.032 -1.246) 4.792 1.175 ( 1.628 2.281 -0.879) 2.937 1.205 ( -4.297 -0.114 2.883) 5.176 1.319 ( -4.629 3.540 -1.317) 5.974 1.360 ( 1.927 7.157 -3.581) 8.231 1.445 ( -6.129 3.945 0.368) 7.298 1.498 ( 0.459 2.345 0.751) 2.505 1.688 ( 0.305 2.485 1.065) 2.721 1.709 ( 1.051 4.020 1.062) 4.289 1.843 ( 0.814 5.757 -0.715) 5.858 1.865 ( 1.349 3.961 2.660) 4.958 1.900 ( 1.249 -0.511 -2.110) 2.504 1.937 ( 0.043 1.382 -0.553) 1.489 1.989 ( -2.400 4.186 2.879) 5.619 2.012 ( 0.609 3.040 -3.543) 4.708 2.158 ( 0.697 1.603 -0.058) 1.749 2.219 ( 1.438 0.708 1.402) 2.129 2.241 ( 0.129 0.183 1.973) 1.986 2.353 ( 2.407 1.885 -0.120) 3.059 2.381 ( 2.205 0.291 -1.692) 2.794 2.529 ( -1.165 1.358 -0.540) 1.869 2.551 ( -0.686 3.404 2.793) 4.456 2.609 ( -3.953 -0.016 -2.710) 4.793 2.721 ( 0.116 -2.201 -0.230) 2.216 2.828 ( -1.842 0.515 -0.200) 1.923 2.978 ( -0.567 -1.666 0.368) 1.798 3.002 ( -0.010 -1.756 0.292) 1.780 3.128 ( -0.689 -1.738 -1.124) 2.181 3.247 ( -0.256 -2.686 0.279) 2.712 3.356 ( 0.889 -7.480 -0.498) 7.549 3.393 ( 1.372 -7.644 0.620) 7.791 3.530 ( 0.465 -5.089 0.018) 5.110 3.718 ( -0.087 -11.173 1.810) 11.319 3.811 ( 0.557 -7.805 -0.938) 7.881 3.828 ( 1.604 -7.100 -0.499) 7.296 3.927 ( 2.673 6.223 0.485) 6.790 4.057 ( 2.900 4.962 -0.806) 5.803 4.240 ( -3.796 5.433 5.116) 8.373 4.287 ( -4.744 2.314 -4.716) 7.079======================= Grid point 98 (46/60) =======================q-point: (-0.50 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.857 ( 1.287 2.633 1.915) 3.501 1.007 ( -3.401 4.619 2.674) 6.328 1.027 ( 1.334 1.464 1.515) 2.494 1.076 ( 2.767 5.799 -1.732) 6.655 1.155 ( -1.202 4.386 1.556) 4.807 1.202 ( -1.158 0.680 -2.493) 2.832 1.237 ( -1.459 6.501 0.952) 6.731 1.365 ( -0.623 8.369 -3.488) 9.088 1.401 ( 2.734 4.469 -4.776) 7.089 1.513 ( 1.236 -0.010 -1.229) 1.743 1.684 ( -0.590 3.873 3.395) 5.184 1.732 ( 0.760 1.958 -0.903) 2.286 1.827 ( -1.645 7.312 0.922) 7.552 1.867 ( -2.227 3.163 4.146) 5.670 1.916 ( 0.833 1.482 0.279) 1.722 1.943 ( -0.691 5.652 1.982) 6.029 1.957 ( -0.317 -0.732 -0.208) 0.824 2.027 ( 1.757 0.267 -3.078) 3.554 2.165 ( -0.209 0.370 -2.191) 2.232 2.239 ( -0.096 -0.701 0.107) 0.715 2.254 ( 1.524 2.016 3.678) 4.462 2.388 ( 0.674 2.186 0.382) 2.319 2.412 ( -0.888 2.524 -0.733) 2.774 2.508 ( 1.229 2.480 -1.307) 3.061 2.540 ( -2.275 -0.381 -1.278) 2.637 2.570 ( 1.716 2.881 -0.376) 3.374 2.718 ( -0.406 -2.734 0.139) 2.768 2.798 ( -0.767 1.952 0.181) 2.105 2.974 ( 0.175 -2.108 -0.090) 2.117 3.001 ( -0.219 -1.392 0.710) 1.578 3.119 ( -0.106 -2.076 -0.941) 2.281 3.245 ( 0.145 -2.860 0.137) 2.867 3.363 ( -0.155 -7.579 -0.310) 7.586 3.409 ( 0.182 -6.889 0.412) 6.904 3.536 ( 0.066 -4.791 0.023) 4.792 3.716 ( -0.205 -11.178 1.817) 11.326 3.813 ( -0.379 -8.078 -0.761) 8.122 3.849 ( 0.570 -7.426 -1.315) 7.563 3.983 ( 1.468 4.648 0.429) 4.893 4.088 ( 0.485 4.821 0.971) 4.942 4.161 ( -4.502 3.021 2.247) 5.869 4.251 ( 2.642 6.337 -2.855) 7.436======================= Grid point 99 (47/60) =======================q-point: (-0.33 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( -0.925 4.227 3.254) 5.414 0.967 ( 0.302 3.829 -2.206) 4.429 1.000 ( -2.966 6.621 -1.143) 7.345 1.035 ( -5.649 3.814 -1.644) 7.012 1.137 ( -0.704 1.571 1.290) 2.151 1.221 ( 0.536 6.097 3.721) 7.163 1.254 ( 4.772 2.529 -0.143) 5.403 1.368 ( -0.115 6.807 -2.913) 7.405 1.489 ( 5.183 3.306 -2.485) 6.631 1.552 ( 2.939 1.837 -2.400) 4.215 1.670 ( -0.667 4.926 2.096) 5.395 1.738 ( -0.116 1.511 -1.219) 1.945 1.798 ( -1.568 4.767 2.466) 5.592 1.819 ( -1.313 3.083 3.381) 4.760 1.899 ( -3.258 3.487 3.672) 6.021 1.933 ( 0.059 2.354 -1.470) 2.776 1.946 ( -0.891 3.263 -1.498) 3.699 2.074 ( 2.121 1.800 -2.216) 3.557 2.147 ( -1.082 -0.918 -0.478) 1.497 2.221 ( -1.750 0.848 0.472) 2.001 2.286 ( 1.271 0.970 2.452) 2.928 2.362 ( -1.622 2.499 -1.958) 3.565 2.399 ( -0.076 2.518 -2.972) 3.895 2.490 ( -2.416 1.562 1.604) 3.294 2.559 ( 2.632 -1.056 1.462) 3.191 2.627 ( 3.561 2.686 -2.779) 5.256 2.705 ( -0.821 -3.339 0.655) 3.501 2.808 ( 1.586 1.633 0.986) 2.481 2.984 ( 0.748 -1.884 0.069) 2.029 2.995 ( -0.268 -1.336 0.588) 1.484 3.122 ( 0.485 -2.312 -0.741) 2.476 3.252 ( 0.498 -2.908 -0.072) 2.951 3.350 ( -1.079 -7.331 -0.071) 7.411 3.401 ( -1.061 -7.226 0.082) 7.304 3.531 ( -0.455 -5.364 -0.075) 5.384 3.714 ( -0.123 -10.711 1.943) 10.886 3.797 ( -1.039 -7.002 -0.238) 7.083 3.843 ( -1.308 -7.736 -1.110) 7.924 3.968 ( -1.225 7.005 -1.853) 7.349 4.046 ( -4.596 5.647 -0.801) 7.325 4.165 ( 4.147 0.731 5.355) 6.812 4.338 ( 5.103 5.048 -3.001) 7.780======================= Grid point 100 (48/60) =======================q-point: (-0.17 0.27 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 1.090 9.086 -0.369) 9.158 0.914 ( -4.408 3.818 -3.647) 6.878 0.919 ( -2.820 9.994 1.570) 10.502 1.010 ( 0.303 5.436 -1.961) 5.787 1.124 ( -0.030 -0.443 -1.171) 1.252 1.241 ( 1.519 2.924 4.630) 5.683 1.329 ( -2.853 1.520 -0.221) 3.240 1.358 ( 3.928 4.879 0.710) 6.304 1.565 ( 2.574 3.629 0.568) 4.486 1.606 ( 0.976 3.379 3.450) 4.927 1.681 ( 1.831 8.663 -1.223) 8.938 1.726 ( -0.208 2.045 -1.455) 2.519 1.788 ( -0.268 0.725 2.257) 2.385 1.815 ( -0.511 -0.303 -0.847) 1.035 1.850 ( 0.773 5.443 -0.165) 5.501 1.902 ( -3.070 2.342 2.002) 4.350 1.924 ( -1.409 5.767 -4.718) 7.583 2.088 ( 0.017 2.047 -2.048) 2.896 2.128 ( -1.207 0.816 1.800) 2.316 2.187 ( -1.274 1.977 0.212) 2.361 2.302 ( -0.071 0.442 -0.111) 0.461 2.336 ( -0.829 0.842 -2.560) 2.820 2.406 ( 0.172 2.376 -1.462) 2.795 2.456 ( -0.139 1.617 2.418) 2.913 2.604 ( 1.451 -1.214 3.208) 3.724 2.677 ( 0.571 -0.797 -0.077) 0.984 2.703 ( 1.432 -2.065 -1.963) 3.189 2.849 ( 2.010 0.013 1.010) 2.250 2.993 ( 0.324 -1.285 0.491) 1.413 3.000 ( 0.481 -1.632 0.240) 1.718 3.133 ( 0.569 -2.181 -0.630) 2.341 3.261 ( 0.265 -2.715 -0.285) 2.743 3.324 ( -1.306 -6.791 0.005) 6.915 3.367 ( -1.998 -8.373 -0.330) 8.615 3.521 ( -0.434 -6.060 -0.053) 6.075 3.714 ( -0.064 -9.912 2.013) 10.115 3.777 ( -0.852 -4.961 -0.138) 5.036 3.806 ( -1.808 -4.540 -0.496) 4.912 3.949 ( -1.937 4.334 1.143) 4.883 3.978 ( -0.764 5.495 -4.672) 7.253 4.251 ( 3.588 1.028 5.818) 6.912 4.424 ( 3.338 2.662 -3.687) 5.641======================= Grid point 101 (49/60) =======================q-point: ( 0.00 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.928 ( -1.135 1.849 2.755) 3.507 0.990 ( 0.105 0.610 -1.268) 1.411 1.037 ( -0.374 4.348 -0.867) 4.449 1.138 ( 1.608 7.301 -0.368) 7.485 1.224 ( -0.401 5.998 -3.178) 6.799 1.238 ( 0.761 -2.943 0.188) 3.045 1.420 ( 1.525 9.710 -0.449) 9.839 1.480 ( -1.724 2.435 2.114) 3.656 1.521 ( -0.964 -1.338 2.306) 2.835 1.683 ( 1.278 -1.625 0.401) 2.106 1.734 ( -0.740 -3.100 0.952) 3.327 1.790 ( -4.094 4.722 -0.719) 6.291 1.794 ( 3.983 2.435 -0.372) 4.683 1.897 ( 0.744 4.039 1.618) 4.414 1.923 ( -3.325 5.225 1.805) 6.451 1.986 ( 2.108 3.465 -3.954) 5.664 2.018 ( 1.401 4.234 -3.173) 5.473 2.174 ( 1.148 1.634 0.877) 2.181 2.186 ( -0.418 4.597 1.340) 4.806 2.222 ( -0.062 4.383 -0.895) 4.474 2.283 ( 0.837 -0.017 0.387) 0.922 2.331 ( -3.202 2.817 -1.953) 4.690 2.433 ( -1.836 2.191 1.230) 3.112 2.516 ( 3.172 -1.039 -1.144) 3.528 2.544 ( -1.526 -5.148 1.885) 5.691 2.585 ( 1.775 -5.493 0.772) 5.824 2.721 ( -0.501 0.676 -0.633) 1.053 2.843 ( -0.427 -1.747 0.719) 1.937 2.957 ( 0.140 -2.236 -0.166) 2.247 2.977 ( 0.041 -1.652 0.577) 1.750 3.133 ( 0.289 0.591 -0.214) 0.692 3.173 ( 0.166 -6.344 -0.119) 6.347 3.198 ( -0.030 -4.349 -0.373) 4.366 3.213 ( -0.216 -2.446 -0.091) 2.457 3.383 ( -0.073 -6.118 -0.014) 6.119 3.495 ( -0.028 -11.170 0.390) 11.177 3.686 ( 0.181 -3.412 -0.202) 3.423 3.695 ( -0.205 -3.399 0.017) 3.405 4.058 ( -0.899 7.681 1.177) 7.823 4.111 ( 0.479 6.939 -2.615) 7.431 4.335 ( 1.459 0.994 2.725) 3.247 4.452 ( -1.062 -0.902 -1.534) 2.072======================= Grid point 102 (50/60) =======================q-point: ( 0.17 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( 0.855 1.356 1.519) 2.208 0.975 ( -1.873 4.916 -0.794) 5.321 1.047 ( 1.534 -0.791 0.019) 1.726 1.151 ( 0.249 5.528 0.992) 5.621 1.180 ( -0.775 3.521 -2.006) 4.126 1.291 ( 1.822 0.325 -2.097) 2.797 1.418 ( -3.651 4.238 1.827) 5.884 1.475 ( 2.505 7.678 -1.529) 8.220 1.511 ( 0.036 -0.491 2.717) 2.762 1.666 ( -5.062 3.810 -0.155) 6.338 1.719 ( 1.072 -2.062 -0.220) 2.334 1.760 ( 1.329 1.485 1.056) 2.256 1.832 ( -0.418 3.990 0.474) 4.040 1.886 ( 0.697 3.591 0.061) 3.658 1.920 ( 0.919 3.242 0.838) 3.472 2.004 ( 1.022 1.649 -3.620) 4.107 2.042 ( -0.032 2.086 -2.377) 3.163 2.147 ( -3.812 0.565 3.139) 4.970 2.188 ( 0.134 2.574 -0.725) 2.678 2.240 ( 0.769 5.089 -0.781) 5.206 2.286 ( -0.377 3.737 2.011) 4.261 2.325 ( 3.611 2.034 -0.842) 4.229 2.405 ( -0.636 2.737 0.056) 2.810 2.518 ( -1.051 -4.216 1.443) 4.579 2.573 ( 2.012 -0.255 -0.344) 2.057 2.619 ( 1.584 -5.713 -0.960) 6.005 2.699 ( -1.543 1.395 -0.288) 2.100 2.833 ( -0.542 -1.870 0.688) 2.065 2.961 ( 0.255 -2.053 -0.030) 2.069 2.971 ( -0.607 -1.041 0.316) 1.245 3.126 ( -0.722 -0.355 -0.428) 0.911 3.190 ( 0.601 -4.455 -0.268) 4.503 3.204 ( 0.798 -5.033 -0.385) 5.110 3.213 ( 0.522 -3.769 0.355) 3.822 3.389 ( 0.648 -6.218 0.110) 6.252 3.493 ( -0.228 -11.001 0.453) 11.012 3.683 ( -0.405 -3.944 -0.363) 3.981 3.695 ( 0.122 -3.861 0.196) 3.868 4.053 ( 0.321 7.714 0.973) 7.782 4.133 ( 1.735 6.384 -1.554) 6.795 4.344 ( -0.731 1.239 1.260) 1.912 4.409 ( -2.877 0.232 -0.809) 2.998======================= Grid point 103 (51/60) =======================q-point: ( 0.33 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.916 ( -1.982 3.032 0.565) 3.666 0.976 ( 2.404 0.832 -0.905) 2.701 1.061 ( -0.743 -1.496 0.280) 1.694 1.169 ( 0.562 -0.192 2.913) 2.973 1.192 ( 2.430 6.180 -0.578) 6.666 1.298 ( -0.776 6.263 -0.566) 6.336 1.368 ( -0.873 0.730 -1.063) 1.557 1.467 ( -1.898 2.415 -0.253) 3.082 1.541 ( 0.671 5.408 -2.617) 6.046 1.577 ( -2.700 7.900 0.999) 8.409 1.731 ( 1.142 0.417 0.160) 1.226 1.797 ( 0.032 4.227 0.768) 4.296 1.839 ( 2.388 -1.508 -0.359) 2.847 1.897 ( -0.153 0.397 0.310) 0.526 1.944 ( 1.494 2.121 1.820) 3.169 2.005 ( -0.959 -1.909 -1.364) 2.534 2.026 ( -2.383 5.579 -1.399) 6.226 2.063 ( -2.592 1.042 1.527) 3.184 2.189 ( 0.288 1.696 -1.853) 2.528 2.236 ( -0.603 1.849 -0.346) 1.975 2.306 ( 1.253 4.819 3.127) 5.880 2.395 ( 1.858 0.617 0.240) 1.973 2.426 ( 3.331 4.724 0.102) 5.781 2.506 ( -0.164 -2.558 0.646) 2.644 2.597 ( 0.802 -0.381 0.002) 0.888 2.634 ( -0.551 -2.507 -3.075) 4.005 2.664 ( -1.474 1.968 0.447) 2.499 2.825 ( -0.218 -0.766 -0.100) 0.803 2.956 ( -0.695 -0.657 0.178) 0.973 2.969 ( 0.343 -1.664 0.113) 1.703 3.109 ( -0.840 -0.226 -0.439) 0.974 3.189 ( -0.328 -3.038 -0.326) 3.073 3.215 ( 0.391 -5.619 -0.434) 5.650 3.241 ( 1.501 -6.554 0.893) 6.783 3.403 ( 0.662 -6.295 0.145) 6.331 3.488 ( -0.226 -10.800 0.582) 10.818 3.676 ( -0.219 -4.788 -0.189) 4.797 3.697 ( 0.051 -5.133 0.056) 5.134 4.072 ( 1.510 6.933 0.810) 7.142 4.167 ( 1.384 5.159 -0.026) 5.342 4.309 ( -2.669 2.279 -1.545) 3.835 4.357 ( -1.703 2.675 0.777) 3.265======================= Grid point 104 (52/60) =======================q-point: (-0.50 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.897 ( 0.222 2.254 1.283) 2.604 1.012 ( -0.751 -0.393 -0.716) 1.110 1.048 ( 1.659 -0.765 -1.494) 2.360 1.160 ( -1.319 -0.024 2.742) 3.043 1.242 ( 0.874 5.395 1.030) 5.562 1.275 ( -1.656 5.607 1.900) 6.148 1.363 ( 0.540 3.669 -2.283) 4.355 1.444 ( 0.064 1.927 -2.754) 3.362 1.526 ( 0.718 3.902 -0.654) 4.021 1.579 ( 0.844 9.131 -2.344) 9.465 1.761 ( 1.502 2.888 0.309) 3.270 1.776 ( -1.564 1.677 -0.170) 2.299 1.843 ( -2.715 -1.944 4.372) 5.502 1.919 ( 1.582 0.126 -1.604) 2.256 1.942 ( -3.061 2.544 3.085) 5.036 1.981 ( 0.622 1.351 0.252) 1.508 2.001 ( 2.487 -1.736 -1.131) 3.237 2.057 ( 0.077 5.032 -0.942) 5.120 2.188 ( -0.699 2.782 -2.141) 3.580 2.227 ( -0.010 -0.349 -0.090) 0.361 2.324 ( 0.347 3.709 2.453) 4.460 2.423 ( 1.011 0.933 0.892) 1.640 2.475 ( 1.092 0.350 0.743) 1.366 2.508 ( -0.397 1.798 0.990) 2.090 2.586 ( -2.388 2.774 -2.066) 4.203 2.616 ( 0.264 -4.360 -2.442) 5.004 2.658 ( 0.704 2.818 0.597) 2.965 2.824 ( 0.140 0.536 -0.683) 0.880 2.946 ( -0.173 -0.522 0.070) 0.554 2.973 ( -0.009 -1.693 0.335) 1.725 3.097 ( -0.223 -0.013 -0.265) 0.346 3.184 ( -0.050 -3.054 -0.232) 3.063 3.218 ( -0.037 -5.977 -0.363) 5.988 3.260 ( 0.260 -7.148 0.779) 7.195 3.410 ( -0.031 -6.318 0.166) 6.320 3.486 ( 0.017 -10.686 0.614) 10.704 3.675 ( 0.048 -5.066 -0.109) 5.067 3.698 ( 0.047 -6.082 -0.059) 6.082 4.106 ( 1.344 5.811 -0.060) 5.965 4.178 ( 0.217 3.990 2.013) 4.474 4.247 ( -3.343 4.628 -1.207) 5.835 4.359 ( 1.774 3.282 -0.667) 3.790======================= Grid point 105 (53/60) =======================q-point: (-0.33 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.927 ( 2.608 2.313 -0.027) 3.487 0.995 ( -0.268 1.307 -2.413) 2.758 1.062 ( -1.108 -0.186 0.358) 1.179 1.124 ( -2.379 3.424 3.798) 5.640 1.211 ( -2.469 5.345 -0.006) 5.888 1.264 ( 0.358 0.085 1.534) 1.578 1.386 ( 2.143 6.592 -2.154) 7.259 1.473 ( 1.447 2.776 -1.602) 3.517 1.561 ( 2.061 1.377 -1.565) 2.932 1.595 ( 1.245 7.291 -0.694) 7.429 1.739 ( -1.813 -0.758 -0.837) 2.136 1.781 ( -2.849 -3.944 2.732) 5.580 1.801 ( 2.469 6.647 0.458) 7.105 1.876 ( -1.829 2.886 1.465) 3.718 1.965 ( -0.312 2.008 0.451) 2.082 1.985 ( 1.375 1.271 0.793) 2.034 2.034 ( -1.238 3.533 -0.718) 3.811 2.095 ( 4.681 0.969 -1.498) 5.009 2.165 ( -1.053 3.095 -0.739) 3.352 2.230 ( 0.032 0.167 0.124) 0.210 2.319 ( -1.268 2.960 2.179) 3.888 2.427 ( -0.616 1.689 -1.178) 2.149 2.470 ( -1.922 4.719 -2.893) 5.860 2.495 ( 0.524 -1.944 1.441) 2.476 2.550 ( -1.455 0.985 2.296) 2.891 2.602 ( -1.247 -6.427 -0.661) 6.580 2.690 ( 1.902 3.283 -0.980) 3.919 2.832 ( 0.654 0.455 -0.568) 0.978 2.950 ( 0.468 -1.383 0.428) 1.522 2.969 ( -0.307 -1.435 0.186) 1.479 3.101 ( 0.609 0.230 -0.019) 0.651 3.186 ( 0.223 -3.668 -0.153) 3.678 3.213 ( -0.456 -5.616 -0.252) 5.640 3.250 ( -1.237 -6.653 0.271) 6.772 3.403 ( -0.604 -6.146 0.136) 6.177 3.489 ( 0.209 -10.758 0.518) 10.772 3.676 ( 0.130 -4.505 -0.186) 4.511 3.699 ( 0.076 -5.615 -0.083) 5.616 4.104 ( -1.053 5.933 -0.870) 6.089 4.175 ( -3.026 6.089 -1.451) 6.953 4.219 ( 2.894 3.463 3.892) 5.960 4.407 ( 2.693 1.544 -1.553) 3.471======================= Grid point 106 (54/60) =======================q-point: (-0.17 0.36 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -1.365 1.153 0.551) 1.870 0.987 ( 0.533 1.983 -2.327) 3.104 1.042 ( -0.231 1.984 -0.671) 2.107 1.099 ( 0.679 6.920 3.948) 7.996 1.186 ( 0.500 4.446 -2.301) 5.031 1.269 ( -0.397 -0.575 0.578) 0.907 1.421 ( -0.199 7.297 0.029) 7.300 1.480 ( 0.867 5.492 -0.767) 5.613 1.549 ( -1.946 -1.054 1.033) 2.443 1.668 ( 3.061 2.747 1.241) 4.296 1.711 ( 0.979 -2.306 -1.597) 2.971 1.746 ( -0.840 -3.451 0.363) 3.570 1.839 ( -0.222 4.176 1.576) 4.469 1.889 ( 2.760 7.128 0.235) 7.648 1.934 ( -1.197 2.419 -1.126) 2.925 1.983 ( -2.360 4.643 -0.352) 5.220 2.018 ( 0.134 2.656 -1.486) 3.047 2.156 ( 0.401 2.628 1.223) 2.927 2.176 ( 2.323 4.116 0.585) 4.762 2.226 ( -0.321 1.865 -0.162) 1.899 2.283 ( -1.385 0.394 0.378) 1.489 2.396 ( -2.528 3.596 -4.246) 6.111 2.451 ( 0.099 0.974 -2.424) 2.614 2.489 ( -0.915 1.699 3.120) 3.668 2.547 ( 1.216 -4.313 2.023) 4.917 2.576 ( -1.375 -6.104 1.410) 6.414 2.718 ( 0.864 1.489 -1.198) 2.098 2.844 ( 0.390 -0.819 0.058) 0.909 2.956 ( -0.001 -2.125 0.264) 2.141 2.970 ( 0.460 -1.473 0.344) 1.581 3.118 ( 0.937 0.501 -0.002) 1.063 3.185 ( -0.639 -5.901 0.057) 5.935 3.203 ( -0.413 -4.553 -0.316) 4.583 3.223 ( -1.023 -3.967 -0.203) 4.102 3.390 ( -0.621 -6.048 0.006) 6.080 3.493 ( 0.160 -11.043 0.416) 11.052 3.681 ( 0.317 -3.685 -0.139) 3.701 3.699 ( -0.105 -4.228 -0.103) 4.230 4.081 ( -1.216 6.666 0.381) 6.787 4.123 ( -1.693 7.428 -2.305) 7.959 4.286 ( 3.110 1.700 3.500) 4.981 4.449 ( 1.366 -0.275 -1.742) 2.231======================= Grid point 107 (55/60) =======================q-point: ( 0.00 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( -0.622 1.018 2.063) 2.383 0.975 ( 0.023 -1.343 0.301) 1.376 1.120 ( 0.010 3.338 -0.381) 3.360 1.176 ( -0.780 -2.435 -0.497) 2.605 1.252 ( 0.457 3.983 0.485) 4.038 1.306 ( -0.215 0.152 -1.383) 1.408 1.463 ( -0.066 2.279 1.820) 2.917 1.546 ( -0.138 -1.866 1.488) 2.390 1.615 ( 1.036 2.047 -2.172) 3.159 1.657 ( -0.126 6.659 -1.289) 6.784 1.675 ( 0.077 -1.512 -0.122) 1.519 1.810 ( 2.696 -4.005 -2.336) 5.363 1.876 ( -0.462 3.702 -0.641) 3.785 1.926 ( 0.681 -0.513 0.259) 0.891 1.995 ( -1.689 2.409 0.785) 3.045 2.028 ( -1.238 1.267 1.593) 2.382 2.126 ( -0.244 5.671 1.734) 5.935 2.191 ( -1.220 1.731 0.673) 2.222 2.252 ( 0.640 0.372 -2.054) 2.183 2.280 ( 1.285 0.536 -2.366) 2.745 2.311 ( 1.017 1.634 -0.150) 1.931 2.361 ( -0.654 -4.181 -0.462) 4.257 2.419 ( -1.954 -1.276 1.645) 2.856 2.426 ( 1.023 -1.494 0.732) 1.953 2.516 ( 0.242 0.507 0.405) 0.693 2.530 ( 0.624 -0.456 -0.799) 1.112 2.748 ( -0.547 2.058 1.419) 2.560 2.798 ( -0.734 -2.629 1.722) 3.227 2.926 ( 0.118 -0.583 -0.734) 0.945 2.939 ( 0.295 -1.696 -0.752) 1.879 3.107 ( 0.262 -0.049 0.065) 0.274 3.134 ( -0.189 -1.902 0.115) 1.915 3.161 ( 0.353 1.116 -0.543) 1.290 3.175 ( -0.185 -0.968 -0.123) 0.993 3.286 ( -0.061 -3.034 0.012) 3.034 3.308 ( 0.138 -6.156 -0.108) 6.158 3.646 ( 0.039 -0.737 -0.069) 0.741 3.651 ( -0.048 -1.174 0.044) 1.175 4.186 ( -0.158 4.628 0.075) 4.631 4.218 ( -0.059 2.390 -0.231) 2.402 4.353 ( 0.785 1.643 0.293) 1.845 4.411 ( -0.591 -3.065 -0.128) 3.124======================= Grid point 108 (56/60) =======================q-point: ( 0.17 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( 0.730 1.608 1.885) 2.583 0.997 ( 1.617 -2.270 0.499) 2.831 1.077 ( -3.443 3.994 -0.780) 5.330 1.151 ( -1.747 -2.877 0.657) 3.429 1.263 ( 0.814 3.284 0.401) 3.407 1.303 ( 0.627 -0.584 -1.658) 1.866 1.477 ( 0.034 3.315 1.996) 3.870 1.527 ( -1.634 0.220 1.650) 2.332 1.632 ( 0.655 2.277 -3.055) 3.866 1.662 ( 1.267 -1.783 -0.492) 2.242 1.694 ( 1.714 4.691 -1.584) 5.240 1.805 ( -0.565 -1.236 -4.688) 4.881 1.905 ( -0.643 2.744 4.634) 5.424 1.941 ( 0.029 0.405 0.813) 0.908 1.954 ( -0.110 1.543 -0.997) 1.841 1.995 ( -2.476 -1.120 2.366) 3.603 2.108 ( -0.687 4.052 -1.552) 4.393 2.144 ( -3.125 0.305 0.449) 3.172 2.240 ( -0.657 2.925 -2.030) 3.620 2.320 ( 0.068 2.183 0.425) 2.225 2.334 ( 2.157 -0.343 -2.383) 3.233 2.365 ( 0.925 -5.027 0.973) 5.203 2.408 ( 0.598 2.726 2.634) 3.838 2.470 ( 2.929 -0.963 -0.136) 3.086 2.520 ( 0.099 -0.505 0.392) 0.647 2.558 ( 2.295 -1.741 -1.068) 3.072 2.737 ( -0.565 2.241 1.436) 2.722 2.788 ( -0.220 -2.558 1.517) 2.982 2.930 ( 0.264 -0.430 -0.694) 0.858 2.946 ( 0.387 -1.447 -0.981) 1.790 3.114 ( 0.207 -0.095 -0.224) 0.319 3.128 ( -0.195 -1.647 0.572) 1.755 3.164 ( -0.337 -0.087 0.081) 0.357 3.171 ( 0.113 -0.314 -0.588) 0.676 3.290 ( 0.354 -3.145 0.059) 3.165 3.311 ( 0.161 -5.947 -0.111) 5.950 3.637 ( -0.837 -0.830 -0.102) 1.183 3.643 ( -0.661 -1.384 0.098) 1.537 4.185 ( 0.013 4.937 0.113) 4.938 4.225 ( 0.545 1.699 0.019) 1.785 4.358 ( -0.194 0.922 -0.825) 1.252 4.393 ( -1.053 -1.754 0.698) 2.161======================= Grid point 109 (57/60) =======================q-point: ( 0.33 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.967 ( 0.067 1.725 0.914) 1.953 0.997 ( -1.620 -0.353 1.733) 2.399 1.037 ( 0.133 1.941 -2.000) 2.791 1.118 ( -1.237 -4.125 0.285) 4.316 1.299 ( 2.840 3.572 0.861) 4.644 1.339 ( 2.797 -0.690 -2.337) 3.710 1.437 ( -3.252 4.553 1.984) 5.937 1.491 ( -2.365 -0.516 0.993) 2.616 1.642 ( -0.111 3.637 -0.353) 3.656 1.696 ( 1.413 -1.768 0.824) 2.408 1.726 ( 1.677 5.125 -2.841) 6.095 1.816 ( 1.565 -2.245 -5.804) 6.417 1.859 ( -1.890 3.015 3.789) 5.198 1.919 ( -2.983 -1.281 6.148) 6.953 1.962 ( 0.364 0.873 -1.413) 1.700 1.972 ( 0.698 -0.476 -1.132) 1.413 2.073 ( -3.762 1.777 -1.099) 4.304 2.098 ( -0.468 0.159 -2.140) 2.196 2.245 ( 1.009 5.212 -0.248) 5.314 2.307 ( -0.977 4.202 0.347) 4.328 2.362 ( 0.713 -0.972 -0.305) 1.244 2.385 ( 0.784 -6.783 1.530) 6.998 2.424 ( 0.615 3.030 1.926) 3.642 2.505 ( -0.196 -5.086 -1.736) 5.378 2.545 ( 2.819 4.079 0.304) 4.968 2.606 ( 1.950 -1.843 -0.626) 2.755 2.733 ( 0.132 3.500 1.080) 3.665 2.796 ( 0.869 -2.388 0.756) 2.651 2.933 ( 0.082 -0.369 -1.001) 1.070 2.950 ( 0.062 -0.992 -1.243) 1.591 3.107 ( -0.589 -0.134 -0.116) 0.615 3.135 ( 0.542 -1.950 0.853) 2.196 3.155 ( -0.376 -0.373 0.516) 0.740 3.173 ( -0.113 -0.201 -0.337) 0.409 3.298 ( 0.408 -3.619 0.100) 3.644 3.313 ( 0.060 -5.630 0.089) 5.631 3.619 ( -0.817 -1.053 -0.014) 1.333 3.627 ( -0.803 -1.883 0.009) 2.046 4.188 ( 0.351 4.311 0.088) 4.326 4.231 ( -0.064 0.489 0.215) 0.538 4.348 ( -0.595 1.930 -1.346) 2.427 4.378 ( -0.361 -0.518 0.989) 1.173======================= Grid point 110 (58/60) =======================q-point: (-0.50 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( 0.004 3.072 1.803) 3.562 1.000 ( 0.969 -1.361 0.257) 1.691 1.041 ( 0.680 1.561 -3.353) 3.760 1.110 ( 0.468 -4.064 -0.760) 4.161 1.332 ( -1.665 2.957 2.546) 4.243 1.353 ( -2.337 1.243 1.591) 3.088 1.418 ( 2.699 3.068 -1.729) 4.438 1.460 ( 0.396 -0.587 -0.700) 0.996 1.625 ( -1.029 4.689 2.898) 5.607 1.706 ( -0.282 -1.319 2.525) 2.863 1.741 ( -1.266 2.102 -1.426) 2.838 1.796 ( -2.149 -0.901 -2.713) 3.577 1.868 ( 1.176 2.820 0.389) 3.080 1.914 ( 2.990 -1.490 -0.254) 3.350 1.972 ( -0.339 0.870 -0.651) 1.138 1.990 ( 2.058 0.270 -0.220) 2.087 2.012 ( -1.636 3.193 -1.153) 3.769 2.086 ( -0.522 -2.554 -0.762) 2.716 2.262 ( 0.338 5.229 0.372) 5.253 2.290 ( -0.566 5.775 0.257) 5.808 2.371 ( 0.339 -0.212 0.081) 0.408 2.395 ( 0.185 -6.268 1.225) 6.389 2.434 ( 0.336 0.415 2.184) 2.248 2.491 ( -0.890 -4.494 -2.102) 5.040 2.583 ( 0.526 2.615 0.374) 2.694 2.615 ( -1.026 -0.262 -0.930) 1.409 2.744 ( 0.764 4.200 0.733) 4.331 2.813 ( 0.538 -2.101 0.200) 2.178 2.932 ( -0.072 -0.504 -1.289) 1.386 2.947 ( -0.287 -0.801 -1.224) 1.491 3.101 ( 0.058 0.252 -0.160) 0.304 3.144 ( 0.155 -2.563 1.132) 2.806 3.152 ( 0.104 -0.500 0.561) 0.759 3.166 ( -0.466 -0.074 0.060) 0.476 3.303 ( 0.053 -3.855 0.151) 3.859 3.314 ( -0.075 -5.544 0.181) 5.548 3.611 ( 0.086 -1.372 0.059) 1.376 3.617 ( -0.103 -2.030 -0.063) 2.033 4.197 ( 0.424 3.095 -0.177) 3.129 4.225 ( -0.254 0.440 0.365) 0.626 4.334 ( -0.833 3.711 -0.288) 3.814 4.382 ( 0.686 -0.818 -0.006) 1.068======================= Grid point 111 (59/60) =======================q-point: (-0.33 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( 1.369 2.420 0.489) 2.823 1.013 ( 0.035 -0.679 0.428) 0.803 1.060 ( 1.138 1.989 -3.007) 3.781 1.129 ( 1.284 -3.174 -0.489) 3.459 1.274 ( -2.565 2.985 1.814) 4.334 1.309 ( -1.597 1.176 0.541) 2.056 1.461 ( 1.473 2.515 0.365) 2.937 1.502 ( 2.695 -0.334 -0.252) 2.727 1.617 ( -0.332 3.005 1.840) 3.539 1.684 ( -2.184 -3.545 0.891) 4.258 1.705 ( -0.815 2.519 0.786) 2.761 1.744 ( -2.571 0.016 -1.729) 3.098 1.917 ( 1.961 3.411 0.563) 3.975 1.936 ( -0.153 1.584 -0.246) 1.610 1.994 ( -0.336 2.713 -0.805) 2.850 1.997 ( 3.127 2.130 -1.858) 4.215 2.044 ( 1.665 -1.112 2.359) 3.094 2.093 ( 2.682 -3.695 -3.871) 5.986 2.250 ( -1.327 5.661 -0.265) 5.820 2.288 ( 0.134 5.356 1.014) 5.453 2.367 ( -1.085 -0.700 -0.249) 1.315 2.401 ( 0.336 -4.946 1.198) 5.100 2.442 ( 0.186 -1.603 2.524) 2.996 2.467 ( -1.381 -2.825 -2.051) 3.754 2.564 ( -2.082 1.945 -0.077) 2.850 2.576 ( -2.517 0.753 0.464) 2.668 2.755 ( 0.237 3.197 0.096) 3.207 2.814 ( -0.276 -2.276 -0.107) 2.295 2.930 ( -0.096 -0.465 -0.945) 1.058 2.940 ( -0.225 -1.162 -0.948) 1.517 3.107 ( 0.411 0.397 -0.095) 0.579 3.138 ( -0.569 -1.466 1.176) 1.964 3.156 ( -0.040 0.043 0.366) 0.371 3.164 ( 0.442 -1.447 -0.215) 1.528 3.300 ( -0.350 -3.709 0.079) 3.726 3.311 ( -0.204 -5.822 0.157) 5.827 3.620 ( 0.756 -1.170 -0.103) 1.397 3.626 ( 0.875 -1.817 0.116) 2.020 4.197 ( -0.323 3.194 -0.438) 3.240 4.230 ( 0.351 0.044 0.368) 0.511 4.320 ( -0.238 5.293 0.436) 5.316 4.399 ( 0.906 -2.292 -0.455) 2.506======================= Grid point 112 (60/60) =======================q-point: (-0.17 0.45 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -1.630 0.726 1.246) 2.176 0.995 ( -1.529 -0.792 0.082) 1.723 1.090 ( 2.105 3.294 -1.468) 4.176 1.163 ( 1.964 -2.858 0.061) 3.468 1.251 ( -0.346 4.746 0.871) 4.838 1.301 ( 0.500 1.326 -1.452) 2.029 1.478 ( -0.415 0.915 2.100) 2.328 1.537 ( 0.792 -1.952 1.534) 2.606 1.602 ( -0.076 4.014 -1.503) 4.287 1.673 ( 0.058 -2.450 -1.826) 3.056 1.678 ( -1.566 2.577 -0.214) 3.023 1.735 ( 2.601 0.224 0.487) 2.656 1.913 ( -1.110 2.193 0.707) 2.557 1.930 ( -1.424 -0.575 0.887) 1.774 2.001 ( 0.726 2.724 -0.904) 2.961 2.045 ( -0.255 0.104 0.490) 0.562 2.078 ( 4.003 5.291 -0.568) 6.658 2.181 ( 4.809 -3.318 -2.564) 6.380 2.218 ( -1.471 5.049 -0.120) 5.261 2.291 ( 0.008 3.033 0.819) 3.142 2.326 ( -2.692 0.066 -0.208) 2.700 2.390 ( -1.664 -4.612 -0.302) 4.912 2.428 ( -1.110 -0.807 0.549) 1.478 2.454 ( -0.545 -2.533 0.841) 2.724 2.525 ( -1.857 1.313 1.413) 2.677 2.532 ( -0.878 0.609 -0.875) 1.381 2.755 ( -0.193 2.300 0.563) 2.375 2.808 ( -0.328 -2.618 0.592) 2.704 2.927 ( -0.122 -0.515 -0.676) 0.859 2.937 ( -0.042 -1.478 -0.716) 1.643 3.107 ( -0.270 0.015 0.452) 0.526 3.134 ( 0.072 -1.594 0.153) 1.603 3.155 ( 0.134 0.923 -0.027) 0.933 3.174 ( 0.370 -1.300 -0.335) 1.393 3.292 ( -0.415 -3.361 -0.032) 3.387 3.307 ( -0.091 -6.099 0.083) 6.101 3.637 ( 0.788 -0.787 -0.075) 1.117 3.644 ( 0.724 -1.445 0.065) 1.617 4.190 ( -0.267 4.005 -0.190) 4.019 4.227 ( -0.557 1.332 -0.115) 1.448 4.331 ( 1.106 3.770 0.741) 3.998 4.413 ( 0.388 -3.292 -0.469) 3.348=================== 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 3/8316 10.0 47.353 91.821 39.477 0.000 -4.668 0.000 3/8316 20.0 8.838 19.869 8.447 0.000 -0.954 0.000 3/8316 30.0 4.049 9.565 4.034 0.000 -0.494 0.000 3/8316 40.0 2.539 6.164 2.575 0.000 -0.332 0.000 3/8316 50.0 1.845 4.567 1.889 0.000 -0.250 0.000 3/8316 60.0 1.453 3.651 1.496 0.000 -0.202 0.000 3/8316 70.0 1.202 3.055 1.242 0.000 -0.169 0.000 3/8316 80.0 1.027 2.633 1.064 0.000 -0.146 0.000 3/8316 90.0 0.898 2.318 0.933 0.000 -0.128 0.000 3/8316 100.0 0.799 2.073 0.831 0.000 -0.115 0.000 3/8316 110.0 0.720 1.876 0.749 0.000 -0.104 0.000 3/8316 120.0 0.656 1.714 0.683 0.000 -0.095 0.000 3/8316 130.0 0.602 1.578 0.628 0.000 -0.087 0.000 3/8316 140.0 0.557 1.462 0.581 0.000 -0.081 0.000 3/8316 150.0 0.518 1.363 0.540 0.000 -0.075 0.000 3/8316 160.0 0.484 1.276 0.505 0.000 -0.070 0.000 3/8316 170.0 0.455 1.200 0.475 0.000 -0.066 0.000 3/8316 180.0 0.429 1.132 0.448 0.000 -0.062 0.000 3/8316 190.0 0.406 1.072 0.424 0.000 -0.059 0.000 3/8316 200.0 0.385 1.018 0.402 0.000 -0.056 0.000 3/8316 210.0 0.366 0.969 0.382 0.000 -0.053 0.000 3/8316 220.0 0.349 0.925 0.365 0.000 -0.051 0.000 3/8316 230.0 0.334 0.884 0.349 0.000 -0.049 0.000 3/8316 240.0 0.320 0.847 0.334 0.000 -0.047 0.000 3/8316 250.0 0.307 0.813 0.320 0.000 -0.045 0.000 3/8316 260.0 0.295 0.781 0.308 0.000 -0.043 0.000 3/8316 270.0 0.283 0.752 0.296 0.000 -0.041 0.000 3/8316 280.0 0.273 0.725 0.286 0.000 -0.040 0.000 3/8316 290.0 0.264 0.700 0.276 0.000 -0.038 0.000 3/8316 300.0 0.255 0.677 0.266 0.000 -0.037 0.000 3/8316 310.0 0.247 0.655 0.258 0.000 -0.036 0.000 3/8316 320.0 0.239 0.634 0.250 0.000 -0.035 0.000 3/8316 330.0 0.231 0.615 0.242 0.000 -0.034 0.000 3/8316 340.0 0.225 0.597 0.235 0.000 -0.033 0.000 3/8316 350.0 0.218 0.580 0.228 0.000 -0.032 0.000 3/8316 360.0 0.212 0.564 0.222 0.000 -0.031 0.000 3/8316 370.0 0.206 0.548 0.216 0.000 -0.030 0.000 3/8316 380.0 0.201 0.534 0.210 0.000 -0.029 0.000 3/8316 390.0 0.196 0.520 0.204 0.000 -0.029 0.000 3/8316 400.0 0.191 0.507 0.199 0.000 -0.028 0.000 3/8316 410.0 0.186 0.495 0.194 0.000 -0.027 0.000 3/8316 420.0 0.182 0.483 0.190 0.000 -0.027 0.000 3/8316 430.0 0.177 0.472 0.185 0.000 -0.026 0.000 3/8316 440.0 0.173 0.461 0.181 0.000 -0.025 0.000 3/8316 450.0 0.169 0.451 0.177 0.000 -0.025 0.000 3/8316 460.0 0.166 0.441 0.173 0.000 -0.024 0.000 3/8316 470.0 0.162 0.431 0.170 0.000 -0.024 0.000 3/8316 480.0 0.159 0.422 0.166 0.000 -0.023 0.000 3/8316 490.0 0.155 0.414 0.163 0.000 -0.023 0.000 3/8316 500.0 0.152 0.406 0.159 0.000 -0.022 0.000 3/8316 510.0 0.149 0.398 0.156 0.000 -0.022 0.000 3/8316 520.0 0.146 0.390 0.153 0.000 -0.021 0.000 3/8316 530.0 0.144 0.383 0.150 0.000 -0.021 0.000 3/8316 540.0 0.141 0.375 0.147 0.000 -0.021 0.000 3/8316 550.0 0.138 0.369 0.145 0.000 -0.020 0.000 3/8316 560.0 0.136 0.362 0.142 0.000 -0.020 0.000 3/8316 570.0 0.134 0.356 0.140 0.000 -0.020 0.000 3/8316 580.0 0.131 0.350 0.137 0.000 -0.019 0.000 3/8316 590.0 0.129 0.344 0.135 0.000 -0.019 0.000 3/8316 600.0 0.127 0.338 0.133 0.000 -0.019 0.000 3/8316 610.0 0.125 0.332 0.130 0.000 -0.018 0.000 3/8316 620.0 0.123 0.327 0.128 0.000 -0.018 0.000 3/8316 630.0 0.121 0.322 0.126 0.000 -0.018 0.000 3/8316 640.0 0.119 0.317 0.124 0.000 -0.017 0.000 3/8316 650.0 0.117 0.312 0.122 0.000 -0.017 0.000 3/8316 660.0 0.115 0.307 0.121 0.000 -0.017 0.000 3/8316 670.0 0.114 0.303 0.119 0.000 -0.017 0.000 3/8316 680.0 0.112 0.298 0.117 0.000 -0.016 0.000 3/8316 690.0 0.110 0.294 0.115 0.000 -0.016 0.000 3/8316 700.0 0.109 0.290 0.114 0.000 -0.016 0.000 3/8316 710.0 0.107 0.286 0.112 0.000 -0.016 0.000 3/8316 720.0 0.106 0.282 0.111 0.000 -0.015 0.000 3/8316 730.0 0.104 0.278 0.109 0.000 -0.015 0.000 3/8316 740.0 0.103 0.274 0.108 0.000 -0.015 0.000 3/8316 750.0 0.101 0.270 0.106 0.000 -0.015 0.000 3/8316 760.0 0.100 0.267 0.105 0.000 -0.015 0.000 3/8316 770.0 0.099 0.263 0.103 0.000 -0.014 0.000 3/8316 780.0 0.098 0.260 0.102 0.000 -0.014 0.000 3/8316 790.0 0.096 0.257 0.101 0.000 -0.014 0.000 3/8316 800.0 0.095 0.253 0.099 0.000 -0.014 0.000 3/8316 810.0 0.094 0.250 0.098 0.000 -0.014 0.000 3/8316 820.0 0.093 0.247 0.097 0.000 -0.014 0.000 3/8316 830.0 0.092 0.244 0.096 0.000 -0.013 0.000 3/8316 840.0 0.091 0.241 0.095 0.000 -0.013 0.000 3/8316 850.0 0.090 0.238 0.094 0.000 -0.013 0.000 3/8316 860.0 0.088 0.236 0.093 0.000 -0.013 0.000 3/8316 870.0 0.087 0.233 0.091 0.000 -0.013 0.000 3/8316 880.0 0.086 0.230 0.090 0.000 -0.013 0.000 3/8316 890.0 0.085 0.228 0.089 0.000 -0.012 0.000 3/8316 900.0 0.085 0.225 0.088 0.000 -0.012 0.000 3/8316 910.0 0.084 0.223 0.087 0.000 -0.012 0.000 3/8316 920.0 0.083 0.220 0.086 0.000 -0.012 0.000 3/8316 930.0 0.082 0.218 0.086 0.000 -0.012 0.000 3/8316 940.0 0.081 0.216 0.085 0.000 -0.012 0.000 3/8316 950.0 0.080 0.213 0.084 0.000 -0.012 0.000 3/8316 960.0 0.079 0.211 0.083 0.000 -0.012 0.000 3/8316 970.0 0.078 0.209 0.082 0.000 -0.011 0.000 3/8316 980.0 0.078 0.207 0.081 0.000 -0.011 0.000 3/8316 990.0 0.077 0.205 0.080 0.000 -0.011 0.000 3/8316 1000.0 0.076 0.203 0.080 0.000 -0.011 0.000 3/8316Thermal conductivity related properties were written into "kappa-m6113.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 23:43:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|