----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:06:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.255733412918186 0.000000000000000 0.000000000000000 b -3.627866706459093 6.283649458674715 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): *1 Na 0.66666666666667 0.33333333333333 0.53768571573592 22.990 2 Na 0.66666666666667 0.33333333333333 0.96231428426408 22.990 3 Na 0.33333333333333 0.66666666666667 0.46231428426408 22.990 4 Na 0.33333333333333 0.66666666666667 0.03768571573592 22.990 *5 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 *7 Sc 0.66666666666667 0.33333333333333 0.25000000000000 44.956 8 Sc 0.33333333333333 0.66666666666667 0.75000000000000 44.956 *9 Br 0.36525748800368 0.04756896342903 0.12926959730312 79.904 10 Br 0.95243103657097 0.63474251199632 0.37073040269688 79.904 11 Br 0.36525748800368 0.31768852457465 0.37073040269688 79.904 12 Br 0.68231147542535 0.04756896342903 0.37073040269688 79.904 13 Br 0.95243103657097 0.31768852457465 0.12926959730312 79.904 14 Br 0.68231147542535 0.63474251199632 0.12926959730312 79.904 15 Br 0.31768852457465 0.95243103657097 0.62926959730312 79.904 16 Br 0.63474251199632 0.68231147542535 0.62926959730312 79.904 17 Br 0.04756896342903 0.36525748800368 0.62926959730312 79.904 18 Br 0.63474251199632 0.95243103657097 0.87073040269688 79.904 19 Br 0.04756896342903 0.68231147542535 0.87073040269688 79.904 20 Br 0.31768852457465 0.36525748800368 0.87073040269688 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.255733412918186 0.000000000000000 0.000000000000000 b -3.627866706459093 6.283649458674715 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): *1 Na 0.66666666666667 0.33333333333333 0.53768571573592 22.990 > 1 2 Na 0.66666666666667 0.33333333333333 0.96231428426408 22.990 > 2 3 Na 0.33333333333333 0.66666666666667 0.46231428426408 22.990 > 3 4 Na 0.33333333333333 0.66666666666667 0.03768571573592 22.990 > 4 *5 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 5 6 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 6 *7 Sc 0.66666666666667 0.33333333333333 0.25000000000000 44.956 > 7 8 Sc 0.33333333333333 0.66666666666667 0.75000000000000 44.956 > 8 *9 Br 0.36525748800368 0.04756896342903 0.12926959730312 79.904 > 9 10 Br 0.95243103657097 0.63474251199632 0.37073040269688 79.904 > 10 11 Br 0.36525748800368 0.31768852457465 0.37073040269688 79.904 > 11 12 Br 0.68231147542535 0.04756896342903 0.37073040269688 79.904 > 12 13 Br 0.95243103657097 0.31768852457465 0.12926959730312 79.904 > 13 14 Br 0.68231147542535 0.63474251199632 0.12926959730312 79.904 > 14 15 Br 0.31768852457465 0.95243103657097 0.62926959730312 79.904 > 15 16 Br 0.63474251199632 0.68231147542535 0.62926959730312 79.904 > 16 17 Br 0.04756896342903 0.36525748800368 0.62926959730312 79.904 > 17 18 Br 0.63474251199632 0.95243103657097 0.87073040269688 79.904 > 18 19 Br 0.04756896342903 0.68231147542535 0.87073040269688 79.904 > 19 20 Br 0.31768852457465 0.36525748800368 0.87073040269688 79.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.511466825836372 0.000000000000000 0.000000000000000 b -7.255733412918186 12.567298917349429 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): *1 Na 0.33333333333333 0.16666666666667 0.53768571573592 22.990 > 1 2 Na 0.83333333333333 0.16666666666667 0.53768571573592 22.990 > 1 3 Na 0.33333333333333 0.66666666666667 0.53768571573592 22.990 > 1 4 Na 0.83333333333333 0.66666666666667 0.53768571573592 22.990 > 1 5 Na 0.33333333333333 0.16666666666667 0.96231428426408 22.990 > 2 6 Na 0.83333333333333 0.16666666666667 0.96231428426408 22.990 > 2 7 Na 0.33333333333333 0.66666666666667 0.96231428426408 22.990 > 2 8 Na 0.83333333333333 0.66666666666667 0.96231428426408 22.990 > 2 9 Na 0.16666666666667 0.33333333333333 0.46231428426408 22.990 > 3 10 Na 0.66666666666667 0.33333333333333 0.46231428426408 22.990 > 3 11 Na 0.16666666666667 0.83333333333333 0.46231428426408 22.990 > 3 12 Na 0.66666666666667 0.83333333333333 0.46231428426408 22.990 > 3 13 Na 0.16666666666667 0.33333333333333 0.03768571573592 22.990 > 4 14 Na 0.66666666666667 0.33333333333333 0.03768571573592 22.990 > 4 15 Na 0.16666666666667 0.83333333333333 0.03768571573592 22.990 > 4 16 Na 0.66666666666667 0.83333333333333 0.03768571573592 22.990 > 4 *17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 5 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 5 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 5 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 5 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 6 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 6 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 6 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 6 *25 Sc 0.33333333333333 0.16666666666667 0.25000000000000 44.956 > 7 26 Sc 0.83333333333333 0.16666666666667 0.25000000000000 44.956 > 7 27 Sc 0.33333333333333 0.66666666666667 0.25000000000000 44.956 > 7 28 Sc 0.83333333333333 0.66666666666667 0.25000000000000 44.956 > 7 29 Sc 0.16666666666667 0.33333333333333 0.75000000000000 44.956 > 8 30 Sc 0.66666666666667 0.33333333333333 0.75000000000000 44.956 > 8 31 Sc 0.16666666666667 0.83333333333333 0.75000000000000 44.956 > 8 32 Sc 0.66666666666667 0.83333333333333 0.75000000000000 44.956 > 8 *33 Br 0.18262874400184 0.02378448171452 0.12926959730312 79.904 > 9 34 Br 0.68262874400184 0.02378448171452 0.12926959730312 79.904 > 9 35 Br 0.18262874400184 0.52378448171452 0.12926959730312 79.904 > 9 36 Br 0.68262874400184 0.52378448171452 0.12926959730312 79.904 > 9 37 Br 0.47621551828548 0.31737125599816 0.37073040269688 79.904 > 10 38 Br 0.97621551828548 0.31737125599816 0.37073040269688 79.904 > 10 39 Br 0.47621551828548 0.81737125599816 0.37073040269688 79.904 > 10 40 Br 0.97621551828548 0.81737125599816 0.37073040269688 79.904 > 10 41 Br 0.18262874400184 0.15884426228732 0.37073040269688 79.904 > 11 42 Br 0.68262874400184 0.15884426228732 0.37073040269688 79.904 > 11 43 Br 0.18262874400184 0.65884426228732 0.37073040269688 79.904 > 11 44 Br 0.68262874400184 0.65884426228732 0.37073040269688 79.904 > 11 45 Br 0.34115573771268 0.02378448171452 0.37073040269688 79.904 > 12 46 Br 0.84115573771268 0.02378448171452 0.37073040269688 79.904 > 12 47 Br 0.34115573771268 0.52378448171452 0.37073040269688 79.904 > 12 48 Br 0.84115573771268 0.52378448171452 0.37073040269688 79.904 > 12 49 Br 0.47621551828548 0.15884426228732 0.12926959730312 79.904 > 13 50 Br 0.97621551828548 0.15884426228732 0.12926959730312 79.904 > 13 51 Br 0.47621551828548 0.65884426228732 0.12926959730312 79.904 > 13 52 Br 0.97621551828548 0.65884426228732 0.12926959730312 79.904 > 13 53 Br 0.34115573771268 0.31737125599816 0.12926959730312 79.904 > 14 54 Br 0.84115573771268 0.31737125599816 0.12926959730312 79.904 > 14 55 Br 0.34115573771268 0.81737125599816 0.12926959730312 79.904 > 14 56 Br 0.84115573771268 0.81737125599816 0.12926959730312 79.904 > 14 57 Br 0.15884426228732 0.47621551828548 0.62926959730312 79.904 > 15 58 Br 0.65884426228732 0.47621551828548 0.62926959730312 79.904 > 15 59 Br 0.15884426228732 0.97621551828548 0.62926959730312 79.904 > 15 60 Br 0.65884426228732 0.97621551828548 0.62926959730312 79.904 > 15 61 Br 0.31737125599816 0.34115573771268 0.62926959730312 79.904 > 16 62 Br 0.81737125599816 0.34115573771268 0.62926959730312 79.904 > 16 63 Br 0.31737125599816 0.84115573771268 0.62926959730312 79.904 > 16 64 Br 0.81737125599816 0.84115573771268 0.62926959730312 79.904 > 16 65 Br 0.02378448171452 0.18262874400184 0.62926959730312 79.904 > 17 66 Br 0.52378448171452 0.18262874400184 0.62926959730312 79.904 > 17 67 Br 0.02378448171452 0.68262874400184 0.62926959730312 79.904 > 17 68 Br 0.52378448171452 0.68262874400184 0.62926959730312 79.904 > 17 69 Br 0.31737125599816 0.47621551828548 0.87073040269688 79.904 > 18 70 Br 0.81737125599816 0.47621551828548 0.87073040269688 79.904 > 18 71 Br 0.31737125599816 0.97621551828548 0.87073040269688 79.904 > 18 72 Br 0.81737125599816 0.97621551828548 0.87073040269688 79.904 > 18 73 Br 0.02378448171452 0.34115573771268 0.87073040269688 79.904 > 19 74 Br 0.52378448171452 0.34115573771268 0.87073040269688 79.904 > 19 75 Br 0.02378448171452 0.84115573771268 0.87073040269688 79.904 > 19 76 Br 0.52378448171452 0.84115573771268 0.87073040269688 79.904 > 19 77 Br 0.15884426228732 0.18262874400184 0.87073040269688 79.904 > 20 78 Br 0.65884426228732 0.18262874400184 0.87073040269688 79.904 > 20 79 Br 0.15884426228732 0.68262874400184 0.87073040269688 79.904 > 20 80 Br 0.65884426228732 0.68262874400184 0.87073040269688 79.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1833887 -0.0000000 0.0000000 0.0000000 3.1833887 0.0000000 0.0000000 0.0000000 3.2950637 -------------------------- Born effective charges -------------------------- 1 Na 1.1088096 -0.1158896 0.0000000 0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 2 Na 1.1088096 0.1158896 0.0000000 -0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 3 Na 1.1088096 -0.1158896 0.0000000 0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 4 Na 1.1088096 0.1158896 0.0000000 -0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 5 Na 1.2863764 -0.0000000 0.0000000 0.0000000 1.2863764 0.0000000 0.0000000 0.0000000 0.7990077 6 Na 1.2863764 -0.0000000 0.0000000 0.0000000 1.2863764 0.0000000 0.0000000 0.0000000 0.7990077 7 Sc 3.2668670 -0.0000000 0.0000000 0.0000000 3.2668670 0.0000000 0.0000000 0.0000000 3.5343417 8 Sc 3.2668670 -0.0000000 0.0000000 0.0000000 3.2668670 0.0000000 0.0000000 0.0000000 3.5343417 9 Br -0.9379655 -0.3237093 -0.1236987 -0.3184336 -1.3189887 -0.4675468 -0.1094503 -0.4892904 -1.1700716 10 Br -0.9456768 -0.3228858 -0.3430581 -0.3281614 -1.3112774 -0.3408996 -0.3690127 -0.3394319 -1.1700716 11 Br -1.5017889 0.0070900 0.4667567 0.0018143 -0.7551652 -0.1266472 0.4784631 -0.1498584 -1.1700716 12 Br -0.9379655 0.3237093 -0.1236987 0.3184336 -1.3189887 0.4675468 -0.1094503 0.4892904 -1.1700716 13 Br -1.5017889 -0.0070900 0.4667567 -0.0018143 -0.7551652 0.1266472 0.4784631 0.1498584 -1.1700716 14 Br -0.9456768 0.3228858 -0.3430581 0.3281614 -1.3112774 0.3408996 -0.3690127 0.3394319 -1.1700716 15 Br -0.9379655 0.3237093 -0.1236987 0.3184336 -1.3189887 0.4675468 -0.1094503 0.4892904 -1.1700716 16 Br -1.5017889 0.0070900 0.4667567 0.0018143 -0.7551652 -0.1266472 0.4784631 -0.1498584 -1.1700716 17 Br -0.9456768 -0.3228858 -0.3430581 -0.3281614 -1.3112774 -0.3408996 -0.3690127 -0.3394319 -1.1700716 18 Br -0.9379655 -0.3237093 -0.1236987 -0.3184336 -1.3189887 -0.4675468 -0.1094503 -0.4892904 -1.1700716 19 Br -1.5017889 -0.0070900 0.4667567 -0.0018143 -0.7551652 0.1266472 0.4784631 0.1498584 -1.1700716 20 Br -0.9456768 0.3228858 -0.3430581 0.3281614 -1.3112774 0.3408996 -0.3690127 0.3394319 -1.1700716 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.436 Solver_block: 200 / 240 - Time: 0.447 Solver_block: 240 / 240 - Time: 0.237 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.137 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 08:06:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:06:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.255733412918186 0.000000000000000 0.000000000000000 b -3.627866706459093 6.283649458674715 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): 1 Na 0.66666666666667 0.33333333333333 0.53768571573592 22.990 2 Na 0.66666666666667 0.33333333333333 0.96231428426408 22.990 3 Na 0.33333333333333 0.66666666666667 0.46231428426408 22.990 4 Na 0.33333333333333 0.66666666666667 0.03768571573592 22.990 5 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 7 Sc 0.66666666666667 0.33333333333333 0.25000000000000 44.956 8 Sc 0.33333333333333 0.66666666666667 0.75000000000000 44.956 9 Br 0.36525748800368 0.04756896342903 0.12926959730312 79.904 10 Br 0.95243103657097 0.63474251199632 0.37073040269688 79.904 11 Br 0.36525748800368 0.31768852457465 0.37073040269688 79.904 12 Br 0.68231147542535 0.04756896342903 0.37073040269688 79.904 13 Br 0.95243103657097 0.31768852457465 0.12926959730312 79.904 14 Br 0.68231147542535 0.63474251199632 0.12926959730312 79.904 15 Br 0.31768852457465 0.95243103657097 0.62926959730312 79.904 16 Br 0.63474251199632 0.68231147542535 0.62926959730312 79.904 17 Br 0.04756896342903 0.36525748800368 0.62926959730312 79.904 18 Br 0.63474251199632 0.95243103657097 0.87073040269688 79.904 19 Br 0.04756896342903 0.68231147542535 0.87073040269688 79.904 20 Br 0.31768852457465 0.36525748800368 0.87073040269688 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.511466825836372 0.000000000000000 0.000000000000000 b -7.255733412918186 12.567298917349429 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): 1 Na 0.33333333333333 0.16666666666667 0.53768571573592 22.990 > 1 2 Na 0.83333333333333 0.16666666666667 0.53768571573592 22.990 > 1 3 Na 0.33333333333333 0.66666666666667 0.53768571573592 22.990 > 1 4 Na 0.83333333333333 0.66666666666667 0.53768571573592 22.990 > 1 5 Na 0.33333333333333 0.16666666666667 0.96231428426408 22.990 > 5 6 Na 0.83333333333333 0.16666666666667 0.96231428426408 22.990 > 5 7 Na 0.33333333333333 0.66666666666667 0.96231428426408 22.990 > 5 8 Na 0.83333333333333 0.66666666666667 0.96231428426408 22.990 > 5 9 Na 0.16666666666667 0.33333333333333 0.46231428426408 22.990 > 9 10 Na 0.66666666666667 0.33333333333333 0.46231428426408 22.990 > 9 11 Na 0.16666666666667 0.83333333333333 0.46231428426408 22.990 > 9 12 Na 0.66666666666667 0.83333333333333 0.46231428426408 22.990 > 9 13 Na 0.16666666666667 0.33333333333333 0.03768571573592 22.990 > 13 14 Na 0.66666666666667 0.33333333333333 0.03768571573592 22.990 > 13 15 Na 0.16666666666667 0.83333333333333 0.03768571573592 22.990 > 13 16 Na 0.66666666666667 0.83333333333333 0.03768571573592 22.990 > 13 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 17 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 17 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 17 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 21 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 21 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 21 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 21 25 Sc 0.33333333333333 0.16666666666667 0.25000000000000 44.956 > 25 26 Sc 0.83333333333333 0.16666666666667 0.25000000000000 44.956 > 25 27 Sc 0.33333333333333 0.66666666666667 0.25000000000000 44.956 > 25 28 Sc 0.83333333333333 0.66666666666667 0.25000000000000 44.956 > 25 29 Sc 0.16666666666667 0.33333333333333 0.75000000000000 44.956 > 29 30 Sc 0.66666666666667 0.33333333333333 0.75000000000000 44.956 > 29 31 Sc 0.16666666666667 0.83333333333333 0.75000000000000 44.956 > 29 32 Sc 0.66666666666667 0.83333333333333 0.75000000000000 44.956 > 29 33 Br 0.18262874400184 0.02378448171452 0.12926959730312 79.904 > 33 34 Br 0.68262874400184 0.02378448171452 0.12926959730312 79.904 > 33 35 Br 0.18262874400184 0.52378448171452 0.12926959730312 79.904 > 33 36 Br 0.68262874400184 0.52378448171452 0.12926959730312 79.904 > 33 37 Br 0.47621551828548 0.31737125599816 0.37073040269688 79.904 > 37 38 Br 0.97621551828548 0.31737125599816 0.37073040269688 79.904 > 37 39 Br 0.47621551828548 0.81737125599816 0.37073040269688 79.904 > 37 40 Br 0.97621551828548 0.81737125599816 0.37073040269688 79.904 > 37 41 Br 0.18262874400184 0.15884426228732 0.37073040269688 79.904 > 41 42 Br 0.68262874400184 0.15884426228732 0.37073040269688 79.904 > 41 43 Br 0.18262874400184 0.65884426228732 0.37073040269688 79.904 > 41 44 Br 0.68262874400184 0.65884426228732 0.37073040269688 79.904 > 41 45 Br 0.34115573771268 0.02378448171452 0.37073040269688 79.904 > 45 46 Br 0.84115573771268 0.02378448171452 0.37073040269688 79.904 > 45 47 Br 0.34115573771268 0.52378448171452 0.37073040269688 79.904 > 45 48 Br 0.84115573771268 0.52378448171452 0.37073040269688 79.904 > 45 49 Br 0.47621551828548 0.15884426228732 0.12926959730312 79.904 > 49 50 Br 0.97621551828548 0.15884426228732 0.12926959730312 79.904 > 49 51 Br 0.47621551828548 0.65884426228732 0.12926959730312 79.904 > 49 52 Br 0.97621551828548 0.65884426228732 0.12926959730312 79.904 > 49 53 Br 0.34115573771268 0.31737125599816 0.12926959730312 79.904 > 53 54 Br 0.84115573771268 0.31737125599816 0.12926959730312 79.904 > 53 55 Br 0.34115573771268 0.81737125599816 0.12926959730312 79.904 > 53 56 Br 0.84115573771268 0.81737125599816 0.12926959730312 79.904 > 53 57 Br 0.15884426228732 0.47621551828548 0.62926959730312 79.904 > 57 58 Br 0.65884426228732 0.47621551828548 0.62926959730312 79.904 > 57 59 Br 0.15884426228732 0.97621551828548 0.62926959730312 79.904 > 57 60 Br 0.65884426228732 0.97621551828548 0.62926959730312 79.904 > 57 61 Br 0.31737125599816 0.34115573771268 0.62926959730312 79.904 > 61 62 Br 0.81737125599816 0.34115573771268 0.62926959730312 79.904 > 61 63 Br 0.31737125599816 0.84115573771268 0.62926959730312 79.904 > 61 64 Br 0.81737125599816 0.84115573771268 0.62926959730312 79.904 > 61 65 Br 0.02378448171452 0.18262874400184 0.62926959730312 79.904 > 65 66 Br 0.52378448171452 0.18262874400184 0.62926959730312 79.904 > 65 67 Br 0.02378448171452 0.68262874400184 0.62926959730312 79.904 > 65 68 Br 0.52378448171452 0.68262874400184 0.62926959730312 79.904 > 65 69 Br 0.31737125599816 0.47621551828548 0.87073040269688 79.904 > 69 70 Br 0.81737125599816 0.47621551828548 0.87073040269688 79.904 > 69 71 Br 0.31737125599816 0.97621551828548 0.87073040269688 79.904 > 69 72 Br 0.81737125599816 0.97621551828548 0.87073040269688 79.904 > 69 73 Br 0.02378448171452 0.34115573771268 0.87073040269688 79.904 > 73 74 Br 0.52378448171452 0.34115573771268 0.87073040269688 79.904 > 73 75 Br 0.02378448171452 0.84115573771268 0.87073040269688 79.904 > 73 76 Br 0.52378448171452 0.84115573771268 0.87073040269688 79.904 > 73 77 Br 0.15884426228732 0.18262874400184 0.87073040269688 79.904 > 77 78 Br 0.65884426228732 0.18262874400184 0.87073040269688 79.904 > 77 79 Br 0.15884426228732 0.68262874400184 0.87073040269688 79.904 > 77 80 Br 0.65884426228732 0.68262874400184 0.87073040269688 79.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1833887 -0.0000000 0.0000000 0.0000000 3.1833887 0.0000000 0.0000000 0.0000000 3.2950637 -------------------------- Born effective charges -------------------------- 1 Na 1.1088096 -0.1158896 0.0000000 0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 2 Na 1.1088096 0.1158896 0.0000000 -0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 3 Na 1.1088096 -0.1158896 0.0000000 0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 4 Na 1.1088096 0.1158896 0.0000000 -0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 5 Na 1.2863764 -0.0000000 0.0000000 0.0000000 1.2863764 0.0000000 0.0000000 0.0000000 0.7990077 6 Na 1.2863764 -0.0000000 0.0000000 0.0000000 1.2863764 0.0000000 0.0000000 0.0000000 0.7990077 7 Sc 3.2668670 -0.0000000 0.0000000 0.0000000 3.2668670 0.0000000 0.0000000 0.0000000 3.5343417 8 Sc 3.2668670 -0.0000000 0.0000000 0.0000000 3.2668670 0.0000000 0.0000000 0.0000000 3.5343417 9 Br -0.9379655 -0.3237093 -0.1236987 -0.3184336 -1.3189887 -0.4675468 -0.1094503 -0.4892904 -1.1700716 10 Br -0.9456768 -0.3228858 -0.3430581 -0.3281614 -1.3112774 -0.3408996 -0.3690127 -0.3394319 -1.1700716 11 Br -1.5017889 0.0070900 0.4667567 0.0018143 -0.7551652 -0.1266472 0.4784631 -0.1498584 -1.1700716 12 Br -0.9379655 0.3237093 -0.1236987 0.3184336 -1.3189887 0.4675468 -0.1094503 0.4892904 -1.1700716 13 Br -1.5017889 -0.0070900 0.4667567 -0.0018143 -0.7551652 0.1266472 0.4784631 0.1498584 -1.1700716 14 Br -0.9456768 0.3228858 -0.3430581 0.3281614 -1.3112774 0.3408996 -0.3690127 0.3394319 -1.1700716 15 Br -0.9379655 0.3237093 -0.1236987 0.3184336 -1.3189887 0.4675468 -0.1094503 0.4892904 -1.1700716 16 Br -1.5017889 0.0070900 0.4667567 0.0018143 -0.7551652 -0.1266472 0.4784631 -0.1498584 -1.1700716 17 Br -0.9456768 -0.3228858 -0.3430581 -0.3281614 -1.3112774 -0.3408996 -0.3690127 -0.3394319 -1.1700716 18 Br -0.9379655 -0.3237093 -0.1236987 -0.3184336 -1.3189887 -0.4675468 -0.1094503 -0.4892904 -1.1700716 19 Br -1.5017889 -0.0070900 0.4667567 -0.0018143 -0.7551652 0.1266472 0.4784631 0.1498584 -1.1700716 20 Br -0.9456768 0.3228858 -0.3430581 0.3281614 -1.3112774 0.3408996 -0.3690127 0.3394319 -1.1700716 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000015 (xxy) 0.00000015 (xxy) 0.00000015 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000009 (yx) 0.00000009 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency 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 08:07:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:07:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.255733412918186 0.000000000000000 0.000000000000000 b -3.627866706459093 6.283649458674715 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): 1 Na 0.66666666666667 0.33333333333333 0.53768571573592 22.990 2 Na 0.66666666666667 0.33333333333333 0.96231428426408 22.990 3 Na 0.33333333333333 0.66666666666667 0.46231428426408 22.990 4 Na 0.33333333333333 0.66666666666667 0.03768571573592 22.990 5 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 7 Sc 0.66666666666667 0.33333333333333 0.25000000000000 44.956 8 Sc 0.33333333333333 0.66666666666667 0.75000000000000 44.956 9 Br 0.36525748800368 0.04756896342903 0.12926959730312 79.904 10 Br 0.95243103657097 0.63474251199632 0.37073040269688 79.904 11 Br 0.36525748800368 0.31768852457465 0.37073040269688 79.904 12 Br 0.68231147542535 0.04756896342903 0.37073040269688 79.904 13 Br 0.95243103657097 0.31768852457465 0.12926959730312 79.904 14 Br 0.68231147542535 0.63474251199632 0.12926959730312 79.904 15 Br 0.31768852457465 0.95243103657097 0.62926959730312 79.904 16 Br 0.63474251199632 0.68231147542535 0.62926959730312 79.904 17 Br 0.04756896342903 0.36525748800368 0.62926959730312 79.904 18 Br 0.63474251199632 0.95243103657097 0.87073040269688 79.904 19 Br 0.04756896342903 0.68231147542535 0.87073040269688 79.904 20 Br 0.31768852457465 0.36525748800368 0.87073040269688 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.511466825836372 0.000000000000000 0.000000000000000 b -7.255733412918186 12.567298917349429 0.000000000000000 c 0.000000000000000 0.000000000000000 12.940892809999999 Atomic positions (fractional): 1 Na 0.33333333333333 0.16666666666667 0.53768571573592 22.990 > 1 2 Na 0.83333333333333 0.16666666666667 0.53768571573592 22.990 > 1 3 Na 0.33333333333333 0.66666666666667 0.53768571573592 22.990 > 1 4 Na 0.83333333333333 0.66666666666667 0.53768571573592 22.990 > 1 5 Na 0.33333333333333 0.16666666666667 0.96231428426408 22.990 > 5 6 Na 0.83333333333333 0.16666666666667 0.96231428426408 22.990 > 5 7 Na 0.33333333333333 0.66666666666667 0.96231428426408 22.990 > 5 8 Na 0.83333333333333 0.66666666666667 0.96231428426408 22.990 > 5 9 Na 0.16666666666667 0.33333333333333 0.46231428426408 22.990 > 9 10 Na 0.66666666666667 0.33333333333333 0.46231428426408 22.990 > 9 11 Na 0.16666666666667 0.83333333333333 0.46231428426408 22.990 > 9 12 Na 0.66666666666667 0.83333333333333 0.46231428426408 22.990 > 9 13 Na 0.16666666666667 0.33333333333333 0.03768571573592 22.990 > 13 14 Na 0.66666666666667 0.33333333333333 0.03768571573592 22.990 > 13 15 Na 0.16666666666667 0.83333333333333 0.03768571573592 22.990 > 13 16 Na 0.66666666666667 0.83333333333333 0.03768571573592 22.990 > 13 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 17 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 17 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 17 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 21 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 21 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 21 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 21 25 Sc 0.33333333333333 0.16666666666667 0.25000000000000 44.956 > 25 26 Sc 0.83333333333333 0.16666666666667 0.25000000000000 44.956 > 25 27 Sc 0.33333333333333 0.66666666666667 0.25000000000000 44.956 > 25 28 Sc 0.83333333333333 0.66666666666667 0.25000000000000 44.956 > 25 29 Sc 0.16666666666667 0.33333333333333 0.75000000000000 44.956 > 29 30 Sc 0.66666666666667 0.33333333333333 0.75000000000000 44.956 > 29 31 Sc 0.16666666666667 0.83333333333333 0.75000000000000 44.956 > 29 32 Sc 0.66666666666667 0.83333333333333 0.75000000000000 44.956 > 29 33 Br 0.18262874400184 0.02378448171452 0.12926959730312 79.904 > 33 34 Br 0.68262874400184 0.02378448171452 0.12926959730312 79.904 > 33 35 Br 0.18262874400184 0.52378448171452 0.12926959730312 79.904 > 33 36 Br 0.68262874400184 0.52378448171452 0.12926959730312 79.904 > 33 37 Br 0.47621551828548 0.31737125599816 0.37073040269688 79.904 > 37 38 Br 0.97621551828548 0.31737125599816 0.37073040269688 79.904 > 37 39 Br 0.47621551828548 0.81737125599816 0.37073040269688 79.904 > 37 40 Br 0.97621551828548 0.81737125599816 0.37073040269688 79.904 > 37 41 Br 0.18262874400184 0.15884426228732 0.37073040269688 79.904 > 41 42 Br 0.68262874400184 0.15884426228732 0.37073040269688 79.904 > 41 43 Br 0.18262874400184 0.65884426228732 0.37073040269688 79.904 > 41 44 Br 0.68262874400184 0.65884426228732 0.37073040269688 79.904 > 41 45 Br 0.34115573771268 0.02378448171452 0.37073040269688 79.904 > 45 46 Br 0.84115573771268 0.02378448171452 0.37073040269688 79.904 > 45 47 Br 0.34115573771268 0.52378448171452 0.37073040269688 79.904 > 45 48 Br 0.84115573771268 0.52378448171452 0.37073040269688 79.904 > 45 49 Br 0.47621551828548 0.15884426228732 0.12926959730312 79.904 > 49 50 Br 0.97621551828548 0.15884426228732 0.12926959730312 79.904 > 49 51 Br 0.47621551828548 0.65884426228732 0.12926959730312 79.904 > 49 52 Br 0.97621551828548 0.65884426228732 0.12926959730312 79.904 > 49 53 Br 0.34115573771268 0.31737125599816 0.12926959730312 79.904 > 53 54 Br 0.84115573771268 0.31737125599816 0.12926959730312 79.904 > 53 55 Br 0.34115573771268 0.81737125599816 0.12926959730312 79.904 > 53 56 Br 0.84115573771268 0.81737125599816 0.12926959730312 79.904 > 53 57 Br 0.15884426228732 0.47621551828548 0.62926959730312 79.904 > 57 58 Br 0.65884426228732 0.47621551828548 0.62926959730312 79.904 > 57 59 Br 0.15884426228732 0.97621551828548 0.62926959730312 79.904 > 57 60 Br 0.65884426228732 0.97621551828548 0.62926959730312 79.904 > 57 61 Br 0.31737125599816 0.34115573771268 0.62926959730312 79.904 > 61 62 Br 0.81737125599816 0.34115573771268 0.62926959730312 79.904 > 61 63 Br 0.31737125599816 0.84115573771268 0.62926959730312 79.904 > 61 64 Br 0.81737125599816 0.84115573771268 0.62926959730312 79.904 > 61 65 Br 0.02378448171452 0.18262874400184 0.62926959730312 79.904 > 65 66 Br 0.52378448171452 0.18262874400184 0.62926959730312 79.904 > 65 67 Br 0.02378448171452 0.68262874400184 0.62926959730312 79.904 > 65 68 Br 0.52378448171452 0.68262874400184 0.62926959730312 79.904 > 65 69 Br 0.31737125599816 0.47621551828548 0.87073040269688 79.904 > 69 70 Br 0.81737125599816 0.47621551828548 0.87073040269688 79.904 > 69 71 Br 0.31737125599816 0.97621551828548 0.87073040269688 79.904 > 69 72 Br 0.81737125599816 0.97621551828548 0.87073040269688 79.904 > 69 73 Br 0.02378448171452 0.34115573771268 0.87073040269688 79.904 > 73 74 Br 0.52378448171452 0.34115573771268 0.87073040269688 79.904 > 73 75 Br 0.02378448171452 0.84115573771268 0.87073040269688 79.904 > 73 76 Br 0.52378448171452 0.84115573771268 0.87073040269688 79.904 > 73 77 Br 0.15884426228732 0.18262874400184 0.87073040269688 79.904 > 77 78 Br 0.65884426228732 0.18262874400184 0.87073040269688 79.904 > 77 79 Br 0.15884426228732 0.68262874400184 0.87073040269688 79.904 > 77 80 Br 0.65884426228732 0.68262874400184 0.87073040269688 79.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1833887 -0.0000000 0.0000000 0.0000000 3.1833887 0.0000000 0.0000000 0.0000000 3.2950637 -------------------------- Born effective charges -------------------------- 1 Na 1.1088096 -0.1158896 0.0000000 0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 2 Na 1.1088096 0.1158896 0.0000000 -0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 3 Na 1.1088096 -0.1158896 0.0000000 0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 4 Na 1.1088096 0.1158896 0.0000000 -0.1158896 1.1088096 0.0000000 0.0000000 0.0000000 1.3435401 5 Na 1.2863764 -0.0000000 0.0000000 0.0000000 1.2863764 0.0000000 0.0000000 0.0000000 0.7990077 6 Na 1.2863764 -0.0000000 0.0000000 0.0000000 1.2863764 0.0000000 0.0000000 0.0000000 0.7990077 7 Sc 3.2668670 -0.0000000 0.0000000 0.0000000 3.2668670 0.0000000 0.0000000 0.0000000 3.5343417 8 Sc 3.2668670 -0.0000000 0.0000000 0.0000000 3.2668670 0.0000000 0.0000000 0.0000000 3.5343417 9 Br -0.9379655 -0.3237093 -0.1236987 -0.3184336 -1.3189887 -0.4675468 -0.1094503 -0.4892904 -1.1700716 10 Br -0.9456768 -0.3228858 -0.3430581 -0.3281614 -1.3112774 -0.3408996 -0.3690127 -0.3394319 -1.1700716 11 Br -1.5017889 0.0070900 0.4667567 0.0018143 -0.7551652 -0.1266472 0.4784631 -0.1498584 -1.1700716 12 Br -0.9379655 0.3237093 -0.1236987 0.3184336 -1.3189887 0.4675468 -0.1094503 0.4892904 -1.1700716 13 Br -1.5017889 -0.0070900 0.4667567 -0.0018143 -0.7551652 0.1266472 0.4784631 0.1498584 -1.1700716 14 Br -0.9456768 0.3228858 -0.3430581 0.3281614 -1.3112774 0.3408996 -0.3690127 0.3394319 -1.1700716 15 Br -0.9379655 0.3237093 -0.1236987 0.3184336 -1.3189887 0.4675468 -0.1094503 0.4892904 -1.1700716 16 Br -1.5017889 0.0070900 0.4667567 0.0018143 -0.7551652 -0.1266472 0.4784631 -0.1498584 -1.1700716 17 Br -0.9456768 -0.3228858 -0.3430581 -0.3281614 -1.3112774 -0.3408996 -0.3690127 -0.3394319 -1.1700716 18 Br -0.9379655 -0.3237093 -0.1236987 -0.3184336 -1.3189887 -0.4675468 -0.1094503 -0.4892904 -1.1700716 19 Br -1.5017889 -0.0070900 0.4667567 -0.0018143 -0.7551652 0.1266472 0.4784631 0.1498584 -1.1700716 20 Br -0.9456768 0.3228858 -0.3430581 0.3281614 -1.3112774 0.3408996 -0.3690127 0.3394319 -1.1700716 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000015 (xxy) 0.00000015 (xxy) 0.00000015 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 4 ] 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: 313, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency 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 0.759 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.631 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 9.342 5.394 0.000) 10.787 0.294 ( 12.226 7.059 0.000) 14.117 0.538 ( 21.672 12.512 0.000) 25.025 0.738 ( -1.639 -0.946 0.000) 1.893 0.952 ( -0.542 -0.313 0.000) 0.625 1.003 ( 4.281 2.472 0.000) 4.943 1.025 ( -1.395 -0.805 0.000) 1.611 1.109 ( 1.963 1.133 0.000) 2.266 1.238 ( -0.190 -0.110 0.000) 0.219 1.548 ( -0.055 -0.032 0.000) 0.064 1.563 ( 1.278 0.738 0.000) 1.476 1.702 ( -2.993 -1.728 0.000) 3.456 1.836 ( -2.861 -1.652 0.000) 3.303 1.916 ( -7.779 -4.491 0.000) 8.982 2.070 ( -3.548 -2.048 0.000) 4.097 2.111 ( 0.225 0.130 0.000) 0.260 2.121 ( 0.229 0.132 0.000) 0.265 2.139 ( 1.341 0.774 0.000) 1.549 2.405 ( -2.988 -1.725 0.000) 3.450 2.427 ( -6.230 -3.597 0.000) 7.193 2.476 ( -2.596 -1.499 0.000) 2.998 2.491 ( 2.200 1.270 0.000) 2.541 2.642 ( -0.560 -0.323 0.000) 0.646 2.664 ( -0.243 -0.141 0.000) 0.281 2.688 ( 2.205 1.273 0.000) 2.546 2.695 ( 0.182 0.105 0.000) 0.210 2.854 ( 1.121 0.647 0.000) 1.295 2.899 ( 4.198 2.424 0.000) 4.847 2.923 ( 5.946 3.433 0.000) 6.865 3.186 ( -2.840 -1.640 0.000) 3.280 3.598 ( -1.378 -0.796 0.000) 1.591 3.613 ( -1.492 -0.862 0.000) 1.723 3.768 ( 2.244 1.296 0.000) 2.592 3.779 ( 3.215 1.856 0.000) 3.712 3.795 ( 1.557 0.899 0.000) 1.797 3.847 ( -1.913 -1.105 0.000) 2.209 4.009 ( 0.023 0.013 0.000) 0.027 4.140 ( -0.933 -0.539 0.000) 1.077 4.211 ( -0.151 -0.087 0.000) 0.174 4.261 ( -1.201 -0.693 0.000) 1.386 4.324 ( 1.469 0.848 0.000) 1.696 4.369 ( 2.628 1.517 0.000) 3.034 4.380 ( -1.814 -1.047 0.000) 2.095 4.413 ( 1.061 0.612 0.000) 1.225 4.430 ( -0.695 -0.401 0.000) 0.802 4.546 ( 0.096 0.056 0.000) 0.111 4.547 ( -0.277 -0.160 0.000) 0.319 4.605 ( -4.079 -2.355 0.000) 4.710 4.653 ( -1.188 -0.686 0.000) 1.372 4.675 ( 0.000 0.000 0.000) 0.001 4.746 ( 0.807 0.466 0.000) 0.932 4.958 ( -2.455 -1.417 0.000) 2.835 5.191 ( 3.778 2.181 0.000) 4.362 5.388 ( -0.863 -0.498 0.000) 0.996 6.912 ( 0.784 0.453 0.000) 0.905 7.088 ( 5.883 3.397 0.000) 6.793 7.096 ( 6.920 3.995 0.000) 7.991 7.592 ( -3.182 -1.837 0.000) 3.674 8.113 ( -1.874 -1.082 0.000) 2.164 8.446 ( -10.663 -6.157 0.000) 12.313 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 7.703 4.447 0.000) 8.895 0.541 ( 8.460 4.884 0.000) 9.769 0.705 ( -0.462 -0.267 0.000) 0.533 0.895 ( -2.619 -1.512 0.000) 3.025 0.897 ( 7.055 4.073 0.000) 8.146 1.051 ( 2.136 1.233 0.000) 2.467 1.127 ( 6.156 3.554 0.000) 7.108 1.229 ( 9.581 5.532 0.000) 11.063 1.235 ( 0.134 0.077 0.000) 0.154 1.537 ( -1.267 -0.731 0.000) 1.463 1.570 ( -2.764 -1.596 0.000) 3.191 1.647 ( 0.542 0.313 0.000) 0.626 1.723 ( -7.708 -4.450 0.000) 8.900 1.754 ( -3.913 -2.259 0.000) 4.519 1.962 ( -5.087 -2.937 0.000) 5.873 2.067 ( -5.044 -2.912 0.000) 5.824 2.114 ( -0.129 -0.074 0.000) 0.149 2.165 ( 0.704 0.406 0.000) 0.813 2.289 ( -4.582 -2.646 0.000) 5.291 2.355 ( -1.386 -0.800 0.000) 1.600 2.394 ( -4.044 -2.335 0.000) 4.670 2.511 ( -0.507 -0.293 0.000) 0.586 2.657 ( 1.609 0.929 0.000) 1.858 2.666 ( 0.412 0.238 0.000) 0.476 2.714 ( 1.413 0.816 0.000) 1.632 2.792 ( 5.889 3.400 0.000) 6.800 2.889 ( 1.675 0.967 0.000) 1.934 2.965 ( 1.872 1.081 0.000) 2.162 3.061 ( 5.645 3.259 0.000) 6.518 3.117 ( -2.734 -1.578 0.000) 3.156 3.576 ( -1.972 -1.138 0.000) 2.277 3.591 ( 0.788 0.455 0.000) 0.910 3.798 ( 0.268 0.155 0.000) 0.309 3.810 ( -0.677 -0.391 0.000) 0.782 3.846 ( 2.404 1.388 0.000) 2.776 3.847 ( 2.525 1.458 0.000) 2.916 3.988 ( -1.483 -0.856 0.000) 1.712 4.119 ( -1.202 -0.694 0.000) 1.388 4.213 ( 0.663 0.383 0.000) 0.766 4.248 ( -0.106 -0.061 0.000) 0.123 4.309 ( -3.596 -2.076 0.000) 4.152 4.365 ( 0.814 0.470 0.000) 0.940 4.415 ( 1.053 0.608 0.000) 1.216 4.421 ( 0.572 0.330 0.000) 0.661 4.454 ( 2.490 1.437 0.000) 2.875 4.509 ( -4.105 -2.370 0.000) 4.740 4.524 ( -1.882 -1.087 0.000) 2.173 4.560 ( 0.897 0.518 0.000) 1.035 4.619 ( -1.320 -0.762 0.000) 1.525 4.681 ( 0.381 0.220 0.000) 0.440 4.737 ( -1.279 -0.738 0.000) 1.477 4.906 ( -1.947 -1.124 0.000) 2.248 5.273 ( 2.993 1.728 0.000) 3.456 5.381 ( 0.380 0.219 0.000) 0.439 6.952 ( 2.398 1.385 0.000) 2.769 7.242 ( 6.914 3.992 0.000) 7.983 7.279 ( 8.101 4.677 0.000) 9.354 7.504 ( -3.893 -2.248 0.000) 4.495 8.055 ( -2.990 -1.726 0.000) 3.453 8.132 ( -15.454 -8.922 0.000) 17.844 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 5.355 3.092 0.000) 6.183 0.635 ( 0.918 0.530 0.000) 1.060 0.760 ( 4.134 2.387 0.000) 4.773 0.877 ( 1.010 0.583 0.000) 1.167 0.955 ( 0.473 0.273 0.000) 0.547 1.041 ( -3.985 -2.301 0.000) 4.602 1.223 ( 2.387 1.378 0.000) 2.757 1.281 ( 4.365 2.520 0.000) 5.040 1.344 ( -3.506 -2.024 0.000) 4.049 1.480 ( -3.366 -1.943 0.000) 3.886 1.579 ( -3.769 -2.176 0.000) 4.352 1.605 ( 8.214 4.742 0.000) 9.484 1.690 ( -1.152 -0.665 0.000) 1.330 1.709 ( 2.571 1.484 0.000) 2.969 1.862 ( -3.611 -2.085 0.000) 4.169 1.929 ( -5.614 -3.241 0.000) 6.483 2.106 ( -0.165 -0.095 0.000) 0.191 2.164 ( -0.841 -0.486 0.000) 0.971 2.225 ( -1.415 -0.817 0.000) 1.634 2.318 ( -2.110 -1.218 0.000) 2.437 2.330 ( -0.863 -0.498 0.000) 0.997 2.485 ( -1.331 -0.768 0.000) 1.537 2.685 ( 1.251 0.722 0.000) 1.445 2.701 ( 1.769 1.021 0.000) 2.043 2.738 ( 0.230 0.133 0.000) 0.265 2.889 ( 1.553 0.897 0.000) 1.793 2.917 ( 0.518 0.299 0.000) 0.598 3.036 ( 4.946 2.856 0.000) 5.712 3.073 ( -1.051 -0.607 0.000) 1.213 3.163 ( 2.739 1.581 0.000) 3.163 3.526 ( -1.989 -1.148 0.000) 2.297 3.623 ( 1.589 0.917 0.000) 1.835 3.787 ( -0.876 -0.506 0.000) 1.011 3.823 ( 1.389 0.802 0.000) 1.604 3.863 ( -0.975 -0.563 0.000) 1.126 3.895 ( 1.674 0.967 0.000) 1.933 3.974 ( -0.266 -0.154 0.000) 0.308 4.105 ( 1.014 0.585 0.000) 1.171 4.218 ( -0.408 -0.236 0.000) 0.471 4.220 ( -3.758 -2.170 0.000) 4.339 4.259 ( 0.639 0.369 0.000) 0.738 4.363 ( -0.404 -0.233 0.000) 0.467 4.419 ( -2.836 -1.637 0.000) 3.275 4.428 ( 0.053 0.031 0.000) 0.062 4.463 ( 1.774 1.024 0.000) 2.048 4.473 ( -1.781 -1.028 0.000) 2.056 4.492 ( 0.187 0.108 0.000) 0.216 4.579 ( 0.587 0.339 0.000) 0.678 4.611 ( 0.846 0.489 0.000) 0.977 4.684 ( -0.211 -0.122 0.000) 0.244 4.705 ( -1.233 -0.712 0.000) 1.423 4.871 ( -0.998 -0.576 0.000) 1.152 5.322 ( 1.286 0.743 0.000) 1.485 5.399 ( 0.809 0.467 0.000) 0.934 7.007 ( 2.108 1.217 0.000) 2.434 7.378 ( 4.429 2.557 0.000) 5.114 7.437 ( 5.165 2.982 0.000) 5.965 7.441 ( -1.099 -0.635 0.000) 1.270 7.796 ( -12.543 -7.242 0.000) 14.484 7.987 ( -2.562 -1.479 0.000) 2.959 ======================= Grid point 4 (5/35) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 0.000 0.000) 0.000 0.658 ( 0.000 0.000 0.000) 0.000 0.840 ( 0.000 0.000 0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.390 ( -0.000 -0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.729 ( -0.000 -0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.802 ( -0.000 -0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 2.126 ( -0.000 -0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.723 ( -0.000 -0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.180 ( -0.000 -0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.360 ( -0.000 -0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 0.000 0.000) 0.000 7.428 ( 0.000 0.000 0.000) 0.000 7.447 ( 0.000 0.000 0.000) 0.000 7.499 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 5.673 9.825 3.115) 11.765 0.459 ( 5.581 9.667 3.112) 11.588 0.712 ( -0.713 -1.236 -0.260) 1.450 0.831 ( 6.520 11.293 -2.125) 13.212 0.938 ( -1.680 -2.910 3.718) 5.011 0.998 ( 2.037 3.528 -6.010) 7.260 1.105 ( 2.669 4.623 -3.688) 6.488 1.175 ( 4.065 7.040 4.931) 9.508 1.237 ( 0.029 0.049 0.882) 0.884 1.547 ( -0.207 -0.358 0.615) 0.741 1.586 ( 0.665 1.151 -0.176) 1.341 1.641 ( -2.269 -3.931 -1.448) 4.764 1.744 ( -4.732 -8.197 -0.452) 9.476 1.805 ( -2.530 -4.383 0.215) 5.065 1.996 ( -2.889 -5.004 -1.086) 5.879 2.075 ( -2.069 -3.583 0.193) 4.142 2.139 ( 0.441 0.764 -1.246) 1.527 2.156 ( -0.030 -0.051 1.913) 1.914 2.322 ( -2.852 -4.939 0.889) 5.772 2.348 ( -1.571 -2.721 -0.513) 3.183 2.435 ( -1.616 -2.799 0.601) 3.288 2.527 ( 0.474 0.820 -0.453) 1.050 2.597 ( -1.327 -2.298 -2.591) 3.708 2.653 ( -0.088 -0.153 -0.887) 0.905 2.725 ( 1.127 1.953 0.388) 2.288 2.778 ( 3.967 6.871 1.340) 8.047 2.882 ( 1.272 2.203 1.735) 3.079 2.956 ( 1.324 2.294 0.463) 2.689 3.019 ( 3.113 5.392 1.257) 6.352 3.137 ( -1.499 -2.596 -1.398) 3.308 3.588 ( 0.253 0.438 1.659) 1.734 3.591 ( -0.919 -1.591 -2.294) 2.939 3.799 ( 0.500 0.865 0.056) 1.001 3.818 ( -0.584 -1.011 -0.447) 1.250 3.822 ( 1.111 1.925 -0.057) 2.224 3.832 ( 1.626 2.817 -0.293) 3.265 3.997 ( -0.879 -1.522 -0.262) 1.777 4.136 ( 0.187 0.324 0.797) 0.880 4.207 ( -0.069 -0.120 1.773) 1.778 4.249 ( -0.229 -0.397 -0.751) 0.880 4.324 ( -2.390 -4.140 -1.754) 5.092 4.346 ( 0.469 0.812 -0.319) 0.990 4.421 ( -0.052 -0.090 -0.281) 0.300 4.421 ( 1.758 3.044 0.243) 3.524 4.439 ( 1.129 1.955 2.204) 3.155 4.533 ( -2.288 -3.963 -0.136) 4.578 4.542 ( -0.492 -0.853 0.437) 1.077 4.554 ( 0.287 0.498 -1.465) 1.574 4.632 ( -1.000 -1.732 1.073) 2.270 4.660 ( -0.194 -0.336 0.130) 0.410 4.754 ( -0.184 -0.318 -1.897) 1.932 4.915 ( -1.434 -2.483 1.023) 3.045 5.252 ( 1.909 3.307 1.588) 4.136 5.376 ( -0.279 -0.483 -0.482) 0.738 6.954 ( 1.618 2.803 0.042) 3.237 7.146 ( 3.588 6.214 -0.107) 7.177 7.272 ( 5.244 9.083 0.347) 10.494 7.528 ( -2.368 -4.101 0.466) 4.758 8.070 ( -1.808 -3.132 -1.317) 3.849 8.225 ( -8.627 -14.943 -0.036) 17.255 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 2.237 8.531 2.011) 9.046 0.626 ( 3.329 3.532 1.584) 5.106 0.720 ( 2.804 2.253 1.336) 3.837 0.897 ( -1.066 1.810 0.600) 2.185 0.926 ( 1.579 -0.583 -0.649) 1.804 1.084 ( 0.339 2.357 -1.253) 2.691 1.183 ( 2.931 1.493 -1.544) 3.634 1.246 ( 1.491 1.191 0.334) 1.938 1.348 ( 3.237 3.180 -1.328) 4.728 1.510 ( -4.123 -4.704 2.388) 6.696 1.548 ( 0.502 -0.492 2.572) 2.666 1.587 ( -0.639 -1.891 -1.090) 2.274 1.663 ( 2.032 -0.460 -4.774) 5.208 1.719 ( -3.063 -2.192 1.009) 3.900 1.914 ( -2.176 -1.391 0.907) 2.737 1.957 ( -4.715 -7.047 -1.073) 8.546 2.119 ( -1.782 -1.150 1.310) 2.492 2.151 ( 0.296 -1.210 -1.718) 2.122 2.268 ( -1.657 1.155 1.639) 2.601 2.321 ( 0.033 -1.114 -1.152) 1.603 2.367 ( -3.063 -1.292 0.854) 3.432 2.504 ( -1.926 -0.634 -0.354) 2.059 2.586 ( 3.174 -4.035 -2.292) 5.622 2.664 ( 1.396 -1.248 -0.387) 1.912 2.766 ( 1.109 2.496 1.919) 3.338 2.900 ( 0.902 4.230 3.407) 5.506 2.936 ( 0.851 4.260 -1.522) 4.603 3.008 ( 2.986 4.284 0.810) 5.285 3.062 ( 0.029 -2.434 -1.247) 2.735 3.152 ( 2.258 4.258 0.114) 4.822 3.545 ( -1.986 -2.056 -1.933) 3.451 3.618 ( 1.323 2.426 2.248) 3.562 3.796 ( -0.024 -0.254 1.925) 1.942 3.818 ( -0.557 1.060 -2.514) 2.784 3.855 ( 2.095 -0.677 -1.791) 2.839 3.882 ( -0.072 2.209 -0.055) 2.211 3.967 ( 0.614 -1.174 -0.013) 1.325 4.130 ( -1.981 1.337 1.179) 2.665 4.216 ( -1.949 -4.471 -2.281) 5.384 4.229 ( 1.578 0.243 2.015) 2.571 4.254 ( -0.997 -0.222 -0.498) 1.136 4.351 ( 0.589 -1.059 -0.530) 1.322 4.425 ( 0.238 0.372 0.191) 0.481 4.449 ( -2.637 -3.209 -0.222) 4.160 4.467 ( 0.109 2.384 0.953) 2.569 4.484 ( 0.637 0.145 2.105) 2.204 4.512 ( -1.653 1.453 1.549) 2.691 4.573 ( 0.832 0.678 -1.995) 2.266 4.608 ( -0.157 -0.179 0.556) 0.605 4.661 ( 1.027 -1.200 0.711) 1.732 4.734 ( -1.513 -0.315 -3.237) 3.587 4.868 ( -0.974 -2.625 1.188) 3.042 5.304 ( 1.334 1.084 0.712) 1.861 5.375 ( 0.911 -0.918 -0.598) 1.425 7.011 ( 1.029 3.757 0.310) 3.908 7.302 ( 6.851 4.802 -0.856) 8.410 7.428 ( 3.020 6.855 1.081) 7.569 7.452 ( -1.875 -2.506 1.220) 3.359 7.904 ( -10.974 -12.836 -0.448) 16.894 7.997 ( -2.152 -3.957 -1.346) 4.701 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -0.468 3.785 1.927) 4.273 0.664 ( 0.558 2.306 0.061) 2.373 0.824 ( 3.318 4.518 1.128) 5.717 0.923 ( 0.392 2.782 0.318) 2.828 0.942 ( 0.564 1.032 -0.120) 1.182 1.018 ( -6.830 -0.686 0.267) 6.869 1.228 ( 1.735 -0.933 -1.416) 2.426 1.261 ( -0.772 -3.461 2.002) 4.072 1.366 ( 1.977 1.934 0.518) 2.814 1.435 ( -0.465 -1.952 0.108) 2.010 1.507 ( -0.789 -2.792 -3.297) 4.392 1.647 ( 3.160 -1.271 -4.158) 5.375 1.690 ( 1.484 0.251 3.122) 3.466 1.704 ( 2.230 -1.559 2.171) 3.480 1.791 ( -3.858 -6.740 -2.319) 8.105 1.914 ( -0.761 2.799 0.319) 2.918 2.095 ( 0.837 -1.261 -0.601) 1.629 2.134 ( -0.606 -1.329 0.364) 1.505 2.265 ( -1.844 3.616 1.601) 4.363 2.305 ( -0.881 -0.068 -0.349) 0.951 2.331 ( -0.927 0.395 -0.453) 1.105 2.475 ( -0.761 -0.319 0.323) 0.886 2.612 ( 3.672 -3.178 -3.314) 5.879 2.661 ( 1.268 -3.922 2.451) 4.795 2.803 ( 0.185 2.051 3.898) 4.409 2.914 ( -0.692 1.228 -1.555) 2.099 2.955 ( -2.268 3.101 -1.928) 4.299 3.050 ( 0.865 -1.095 -2.350) 2.733 3.133 ( 2.761 6.090 1.720) 6.904 3.203 ( -0.907 2.040 1.546) 2.716 3.500 ( -0.799 -1.395 -0.758) 1.777 3.666 ( 0.236 3.289 1.876) 3.794 3.782 ( -0.911 -0.306 0.892) 1.311 3.825 ( 0.956 -0.762 -1.234) 1.737 3.865 ( -1.766 1.058 -0.425) 2.103 3.888 ( 1.630 -0.238 -2.934) 3.365 3.995 ( 0.333 1.820 0.981) 2.095 4.113 ( 0.257 -2.306 -0.737) 2.434 4.134 ( 0.066 -4.495 -0.577) 4.532 4.244 ( -1.560 2.368 1.192) 3.076 4.259 ( 0.353 0.587 0.398) 0.793 4.353 ( 0.596 -0.463 -0.193) 0.779 4.385 ( -1.380 -1.734 -0.555) 2.284 4.434 ( -0.142 0.036 -0.006) 0.147 4.459 ( 0.573 -0.239 1.833) 1.936 4.486 ( -1.104 -0.017 1.813) 2.123 4.510 ( -1.617 2.811 1.059) 3.411 4.586 ( 0.126 0.045 -2.586) 2.589 4.632 ( 1.198 1.340 0.903) 2.012 4.669 ( 0.975 -0.165 0.218) 1.013 4.703 ( -1.758 -0.272 -1.797) 2.529 4.836 ( 0.691 -3.002 0.388) 3.104 5.322 ( 0.748 -0.609 -0.065) 0.967 5.383 ( 1.437 -1.950 -0.580) 2.490 7.055 ( -0.199 2.992 0.639) 3.066 7.432 ( 1.070 0.051 1.653) 1.970 7.438 ( 2.527 4.044 -1.264) 4.933 7.500 ( 0.283 2.219 2.147) 3.101 7.647 ( -5.813 -6.876 -1.606) 9.146 7.934 ( -0.135 -3.757 -1.157) 3.934 ======================= Grid point 19 (9/35) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 1.317 2.281 0.277) 2.648 0.689 ( 1.150 1.992 3.184) 3.928 0.821 ( 4.363 7.556 2.798) 9.163 0.909 ( 0.098 0.169 -0.726) 0.752 0.970 ( 2.359 4.085 0.247) 4.724 1.099 ( -1.195 -2.069 -1.354) 2.746 1.186 ( -0.347 -0.601 -1.127) 1.324 1.256 ( -0.880 -1.524 3.574) 3.983 1.354 ( -4.158 -7.202 3.918) 9.192 1.396 ( 2.618 4.535 -7.235) 8.931 1.522 ( -0.623 -1.080 -2.004) 2.360 1.634 ( -1.481 -2.566 -7.278) 7.858 1.647 ( 1.417 2.454 4.198) 5.065 1.672 ( -0.908 -1.572 2.890) 3.413 1.801 ( -4.687 -8.118 -0.994) 9.426 1.929 ( 1.336 2.313 2.824) 3.887 2.082 ( -0.715 -1.238 -1.103) 1.806 2.132 ( -0.780 -1.351 -0.742) 1.727 2.301 ( 0.852 1.476 1.023) 1.988 2.316 ( -0.226 -0.392 -1.039) 1.133 2.343 ( -0.228 -0.395 -0.184) 0.492 2.483 ( -0.989 -1.713 0.468) 2.033 2.546 ( 0.730 1.264 -0.330) 1.497 2.648 ( -0.477 -0.827 1.151) 1.496 2.786 ( -0.072 -0.126 1.198) 1.207 2.948 ( 0.728 1.260 -0.775) 1.649 3.007 ( 1.478 2.559 1.569) 3.346 3.016 ( -0.910 -1.576 -5.236) 5.544 3.140 ( 3.931 6.808 1.915) 8.091 3.226 ( 1.463 2.534 1.851) 3.462 3.501 ( -1.186 -2.055 -1.157) 2.640 3.681 ( 2.005 3.472 2.717) 4.843 3.790 ( -0.320 -0.555 1.597) 1.721 3.820 ( -0.877 -1.519 -1.373) 2.228 3.859 ( 1.163 2.014 -4.497) 5.063 3.937 ( 1.091 1.890 0.550) 2.251 3.948 ( 0.460 0.796 0.536) 1.065 4.096 ( -3.392 -5.875 -2.514) 7.234 4.125 ( -1.444 -2.502 1.028) 3.066 4.245 ( 0.538 0.933 -2.641) 2.852 4.293 ( 1.706 2.954 4.930) 5.995 4.336 ( -0.143 -0.248 -1.209) 1.243 4.389 ( -1.463 -2.535 -0.677) 3.004 4.432 ( 0.145 0.251 0.427) 0.516 4.451 ( -0.598 -1.036 2.413) 2.693 4.500 ( -0.311 -0.538 1.139) 1.297 4.564 ( 0.867 1.501 0.888) 1.948 4.580 ( 0.291 0.505 -1.638) 1.738 4.618 ( 0.930 1.611 1.553) 2.424 4.657 ( 0.496 0.858 0.372) 1.059 4.720 ( -0.502 -0.869 -4.437) 4.549 4.807 ( -1.896 -3.283 1.703) 4.156 5.314 ( -0.004 -0.007 -0.015) 0.017 5.351 ( -0.702 -1.216 -0.878) 1.656 7.077 ( 1.471 2.548 0.776) 3.043 7.420 ( 0.661 1.144 -3.151) 3.417 7.429 ( 3.255 5.638 3.430) 7.358 7.520 ( 1.083 1.876 4.836) 5.299 7.667 ( -5.616 -9.727 -4.008) 11.926 7.909 ( -2.540 -4.399 -1.370) 5.261 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.483 0.836 1.513) 1.795 0.702 ( -0.591 1.024 2.701) 2.948 0.906 ( -1.650 2.858 0.219) 3.307 0.975 ( -0.593 1.027 1.674) 2.051 1.007 ( -1.205 2.088 -1.512) 2.846 1.020 ( -1.917 3.321 -0.781) 3.914 1.182 ( 1.718 -2.975 0.141) 3.438 1.222 ( 0.123 -0.214 1.656) 1.674 1.280 ( 3.065 -5.309 3.435) 7.027 1.488 ( -0.347 0.602 -0.537) 0.878 1.504 ( -2.401 4.158 -5.835) 7.556 1.606 ( 1.403 -2.430 -7.891) 8.375 1.645 ( 2.214 -3.834 -2.251) 4.967 1.676 ( 0.979 -1.696 3.200) 3.752 1.686 ( 0.856 -1.483 5.653) 5.906 1.959 ( -0.681 1.179 1.988) 2.410 2.079 ( 0.025 -0.044 -1.950) 1.950 2.106 ( 0.823 -1.426 0.228) 1.662 2.306 ( -0.056 0.097 -1.453) 1.457 2.321 ( -0.860 1.490 0.560) 1.809 2.340 ( -0.103 0.178 -0.483) 0.525 2.462 ( 0.531 -0.920 0.676) 1.258 2.605 ( 0.126 -0.217 4.680) 4.687 2.610 ( -0.699 1.211 0.036) 1.399 2.781 ( 1.534 -2.656 -0.617) 3.129 2.960 ( -1.383 2.395 -3.390) 4.374 2.995 ( -0.119 0.206 -4.980) 4.985 3.039 ( -0.120 0.209 1.257) 1.279 3.232 ( -0.844 1.462 2.715) 3.197 3.234 ( -1.355 2.346 2.504) 3.689 3.478 ( 0.358 -0.621 -0.341) 0.793 3.731 ( -1.428 2.473 1.762) 3.355 3.772 ( 0.244 -0.422 1.525) 1.601 3.801 ( 0.721 -1.249 -1.006) 1.759 3.900 ( -0.880 1.525 -4.832) 5.142 3.922 ( -2.177 3.770 -0.715) 4.412 4.012 ( 2.241 -3.882 -2.572) 5.168 4.024 ( 0.106 -0.184 2.627) 2.636 4.064 ( 2.142 -3.711 1.943) 4.705 4.257 ( -0.291 0.505 -3.685) 3.731 4.323 ( -1.688 2.924 2.495) 4.198 4.349 ( -0.023 0.039 1.626) 1.627 4.355 ( 0.574 -0.994 -1.203) 1.663 4.434 ( -0.007 0.012 0.415) 0.415 4.461 ( 0.502 -0.869 1.962) 2.204 4.465 ( 0.250 -0.433 0.517) 0.720 4.575 ( -1.227 2.125 0.413) 2.489 4.582 ( 0.029 -0.050 -0.733) 0.735 4.647 ( -0.522 0.905 1.750) 2.038 4.690 ( -0.459 0.796 -2.987) 3.125 4.698 ( -0.322 0.558 0.444) 0.782 4.762 ( 2.192 -3.797 0.409) 4.404 5.312 ( 0.022 -0.038 -0.572) 0.574 5.337 ( 1.175 -2.035 -0.859) 2.502 7.104 ( -0.854 1.479 1.042) 2.000 7.441 ( -0.425 0.736 3.122) 3.235 7.492 ( 0.491 -0.850 7.540) 7.604 7.535 ( -1.011 1.751 -3.028) 3.641 7.563 ( 0.140 -0.243 -6.722) 6.728 7.856 ( 1.823 -3.157 -1.185) 3.834 ======================= Grid point 73 (11/35) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 14.008) 14.008 0.276 ( 0.000 0.000 14.008) 14.008 0.515 ( 0.000 0.000 23.413) 23.413 0.776 ( 0.000 0.000 -11.559) 11.559 0.776 ( 0.000 0.000 -11.559) 11.559 0.792 ( 0.000 -0.000 2.716) 2.716 1.209 ( 0.000 -0.000 9.384) 9.384 1.209 ( 0.000 0.000 9.384) 9.384 1.280 ( 0.000 0.000 0.522) 0.522 1.503 ( 0.000 0.000 -4.574) 4.574 1.503 ( -0.000 0.000 -4.574) 4.574 1.713 ( 0.000 -0.000 -14.578) 14.578 1.786 ( 0.000 0.000 4.428) 4.428 1.988 ( 0.000 -0.000 -3.836) 3.836 2.092 ( 0.000 0.000 -0.181) 0.181 2.092 ( -0.000 0.000 -0.181) 0.181 2.115 ( 0.000 -0.000 -0.421) 0.421 2.115 ( 0.000 0.000 -0.421) 0.421 2.467 ( -0.000 0.000 1.325) 1.325 2.467 ( 0.000 0.000 1.325) 1.325 2.504 ( 0.000 -0.000 -0.200) 0.200 2.504 ( 0.000 0.000 -0.200) 0.200 2.674 ( 0.000 -0.000 0.638) 0.638 2.674 ( 0.000 0.000 0.638) 0.638 2.698 ( 0.000 0.000 0.349) 0.349 2.698 ( 0.000 -0.000 0.349) 0.349 2.764 ( 0.000 0.000 0.179) 0.179 2.876 ( 0.000 -0.000 -3.146) 3.146 2.999 ( 0.000 -0.000 9.383) 9.383 3.217 ( 0.000 0.000 -1.260) 1.260 3.625 ( 0.000 -0.000 -0.066) 0.066 3.625 ( 0.000 -0.000 -0.066) 0.066 3.694 ( 0.000 -0.000 -2.874) 2.874 3.694 ( 0.000 0.000 -2.874) 2.874 3.779 ( 0.000 -0.000 0.275) 0.275 3.841 ( 0.000 -0.000 -2.711) 2.711 4.182 ( 0.000 0.000 2.635) 2.635 4.236 ( 0.000 -0.000 2.253) 2.253 4.236 ( 0.000 -0.000 2.253) 2.253 4.276 ( 0.000 0.000 -1.515) 1.515 4.312 ( 0.000 -0.000 -1.134) 1.134 4.312 ( 0.000 0.000 -1.134) 1.134 4.433 ( 0.000 -0.000 3.040) 3.040 4.433 ( -0.000 0.000 3.040) 3.040 4.538 ( 0.000 -0.000 -1.169) 1.169 4.538 ( 0.000 0.000 -1.169) 1.169 4.659 ( 0.000 -0.000 -0.311) 0.311 4.659 ( 0.000 -0.000 -0.311) 0.311 4.669 ( 0.000 -0.000 -0.913) 0.913 4.669 ( 0.000 -0.000 -0.913) 0.913 4.739 ( 0.000 0.000 3.036) 3.036 4.931 ( 0.000 -0.000 -5.475) 5.475 5.266 ( 0.000 0.000 3.968) 3.968 5.387 ( 0.000 -0.000 -1.684) 1.684 6.926 ( 0.000 0.000 1.406) 1.406 6.926 ( 0.000 0.000 1.406) 1.406 6.994 ( 0.000 0.000 -1.372) 1.372 6.994 ( 0.000 0.000 -1.372) 1.372 8.554 ( 0.000 0.000 0.356) 0.356 8.572 ( 0.000 -0.000 -0.347) 0.347 ======================= Grid point 74 (12/35) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 6.718 6.747 7.270) 11.980 0.372 ( 3.457 6.338 11.248) 13.365 0.716 ( 13.768 4.665 11.744) 18.688 0.729 ( -1.562 -0.355 -4.949) 5.202 0.797 ( 3.023 -1.671 -7.402) 8.168 0.864 ( 2.746 3.425 -5.440) 6.990 1.177 ( -0.427 -0.823 8.138) 8.191 1.220 ( -0.406 -0.516 5.440) 5.479 1.281 ( 0.859 3.058 6.298) 7.054 1.498 ( 0.878 -1.032 -5.616) 5.777 1.523 ( 0.362 0.765 -3.659) 3.756 1.731 ( 0.773 -0.584 -8.393) 8.448 1.745 ( -2.131 -2.172 1.895) 3.584 1.888 ( -8.328 -2.628 -2.565) 9.102 2.062 ( -2.433 -3.517 -0.488) 4.304 2.093 ( 0.124 -0.608 -1.913) 2.011 2.114 ( 0.956 0.060 0.412) 1.042 2.144 ( 0.051 2.476 -0.207) 2.486 2.418 ( -3.171 -2.299 1.091) 4.066 2.432 ( -5.884 -2.324 0.474) 6.344 2.478 ( -2.598 -0.502 0.097) 2.648 2.485 ( 1.488 -0.709 -0.362) 1.687 2.638 ( 0.959 -3.823 0.059) 3.942 2.671 ( -1.549 -0.079 0.479) 1.624 2.678 ( 0.221 1.777 -0.521) 1.865 2.696 ( 0.908 0.205 0.092) 0.935 2.850 ( 3.704 4.504 1.765) 6.093 2.942 ( 4.091 2.531 -0.554) 4.842 3.012 ( 0.554 1.168 7.355) 7.467 3.185 ( -1.982 -2.024 -0.672) 2.911 3.593 ( -1.307 -0.821 0.569) 1.645 3.625 ( 0.067 -0.261 1.182) 1.212 3.724 ( 1.895 0.836 -4.564) 5.011 3.733 ( 2.470 0.957 -3.829) 4.656 3.793 ( 1.295 0.775 -0.075) 1.511 3.828 ( -0.603 -0.203 -1.430) 1.565 4.154 ( -2.952 -1.540 5.115) 6.104 4.199 ( -2.269 -1.100 6.153) 6.650 4.236 ( -1.420 0.654 1.456) 2.136 4.256 ( 0.142 -0.642 0.201) 0.687 4.327 ( 1.627 0.512 -0.454) 1.765 4.351 ( 2.267 1.529 -1.794) 3.271 4.403 ( -1.218 -2.872 2.310) 3.882 4.444 ( -1.872 0.185 2.130) 2.841 4.465 ( -3.447 -0.073 3.218) 4.716 4.536 ( 0.113 -1.630 -0.942) 1.886 4.554 ( -1.643 -0.863 0.279) 1.877 4.596 ( -3.719 -3.561 -1.020) 5.249 4.651 ( -1.358 0.001 -0.231) 1.377 4.660 ( -0.819 0.073 -1.095) 1.370 4.766 ( 1.487 -0.500 2.157) 2.667 4.917 ( -1.750 0.034 -3.867) 4.244 5.269 ( 0.738 3.323 5.621) 6.572 5.382 ( 0.202 -0.533 -0.783) 0.968 6.939 ( 1.674 0.773 2.597) 3.185 7.063 ( 4.906 3.520 -2.450) 6.516 7.084 ( 7.500 3.914 -0.661) 8.485 7.259 ( 14.008 7.613 -14.488) 21.543 8.320 ( -12.852 -8.159 8.000) 17.197 8.438 ( -10.879 -6.230 -0.895) 12.568 ======================= Grid point 75 (13/35) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 3.798 5.991 6.908) 9.902 0.543 ( 6.854 6.088 1.060) 9.229 0.699 ( -0.402 0.169 -1.852) 1.902 0.823 ( 1.344 0.015 -4.652) 4.843 0.927 ( 3.731 0.059 -1.640) 4.076 0.965 ( 6.569 2.943 -1.499) 7.353 1.186 ( -0.832 1.083 0.662) 1.518 1.224 ( 3.157 -0.480 6.578) 7.312 1.398 ( 6.319 6.062 9.042) 12.587 1.506 ( 0.470 -0.895 -5.789) 5.876 1.514 ( -1.923 -1.106 -2.511) 3.351 1.632 ( -3.654 -3.341 1.722) 5.242 1.701 ( -8.595 -2.009 -2.328) 9.129 1.780 ( 3.388 -1.107 -0.835) 3.661 1.966 ( -4.600 -2.530 0.850) 5.318 2.047 ( -3.134 -4.243 -1.820) 5.580 2.124 ( -0.805 1.810 0.861) 2.160 2.157 ( -0.100 -0.208 -0.594) 0.637 2.317 ( -4.180 -0.734 2.205) 4.782 2.354 ( -1.546 -2.294 0.243) 2.777 2.407 ( -4.083 -0.879 1.045) 4.305 2.489 ( -0.135 -1.141 -2.307) 2.577 2.625 ( 2.979 -5.864 -1.639) 6.778 2.649 ( -1.446 1.511 -1.968) 2.872 2.716 ( 0.610 4.528 1.063) 4.691 2.770 ( 4.907 2.466 -1.612) 5.723 2.945 ( 2.211 3.480 3.654) 5.509 3.000 ( -0.437 0.888 2.207) 2.418 3.060 ( 2.958 3.332 0.537) 4.488 3.130 ( -0.566 -3.310 0.319) 3.373 3.567 ( -0.606 -1.309 1.259) 1.915 3.637 ( 0.523 1.596 2.983) 3.423 3.750 ( 0.722 -0.669 -4.038) 4.156 3.771 ( 1.340 0.194 -5.176) 5.350 3.831 ( 1.691 0.548 -0.183) 1.787 3.847 ( 2.698 1.190 -0.290) 2.963 4.072 ( -3.398 -1.987 7.295) 8.289 4.160 ( -2.478 0.028 3.860) 4.587 4.218 ( -0.757 1.140 -0.782) 1.577 4.262 ( 0.550 -0.818 2.239) 2.446 4.325 ( -2.968 -3.594 1.298) 4.839 4.371 ( 1.638 -0.229 0.557) 1.746 4.400 ( 1.332 0.627 -1.807) 2.331 4.410 ( 0.252 0.370 -2.063) 2.111 4.458 ( -2.258 2.598 0.728) 3.518 4.479 ( -3.979 -2.288 -2.353) 5.158 4.513 ( -2.029 -0.124 -0.488) 2.090 4.563 ( 1.782 -1.065 -0.237) 2.089 4.624 ( -1.345 0.239 0.452) 1.439 4.650 ( -0.052 -0.494 -1.825) 1.891 4.767 ( 0.200 -2.041 2.395) 3.153 4.884 ( -1.917 0.170 -2.334) 3.025 5.330 ( 1.768 3.064 4.536) 5.752 5.393 ( 1.443 -0.219 0.891) 1.710 6.997 ( 3.075 1.861 4.356) 5.648 7.201 ( 6.496 3.179 -3.983) 8.257 7.257 ( 5.957 4.503 -0.760) 7.506 7.430 ( 2.916 1.845 -6.741) 7.573 8.071 ( -9.130 -6.259 1.988) 11.246 8.140 ( -12.369 -7.414 -0.016) 14.421 ======================= Grid point 76 (14/35) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 2.158 3.373 2.216) 4.577 0.637 ( 0.797 0.547 -0.140) 0.977 0.755 ( 3.710 4.146 0.407) 5.579 0.856 ( 1.832 0.899 -1.660) 2.630 0.964 ( 1.300 -0.939 0.382) 1.649 1.045 ( -0.414 0.583 -0.077) 0.719 1.182 ( 1.074 1.387 -2.368) 2.947 1.279 ( 1.967 0.401 1.317) 2.401 1.403 ( -5.916 -2.203 1.082) 6.405 1.430 ( -1.853 -3.672 -0.753) 4.182 1.521 ( 1.215 -0.888 -7.081) 7.239 1.588 ( -2.456 -1.413 -0.754) 2.932 1.702 ( 5.314 6.888 6.531) 10.879 1.825 ( 1.014 0.429 4.536) 4.668 1.881 ( -0.615 -2.779 0.329) 2.865 1.919 ( -5.009 -4.782 -0.637) 6.954 2.126 ( -1.167 2.508 1.705) 3.249 2.144 ( 0.684 -2.436 -0.519) 2.582 2.267 ( -2.945 0.665 3.212) 4.408 2.316 ( 0.020 -1.507 0.340) 1.545 2.350 ( -1.715 -0.465 1.357) 2.236 2.466 ( -1.322 -0.344 -2.268) 2.647 2.624 ( 3.260 -5.376 -3.309) 7.104 2.651 ( -1.440 3.473 -4.439) 5.817 2.783 ( 1.336 5.038 3.024) 6.026 2.870 ( 3.477 1.185 -2.266) 4.316 2.946 ( -2.700 -0.303 2.711) 3.839 3.022 ( 1.675 -0.980 -0.632) 2.041 3.105 ( 2.166 0.033 1.821) 2.830 3.149 ( 1.398 2.497 -1.270) 3.131 3.551 ( 0.237 -0.840 3.153) 3.271 3.661 ( -0.362 2.345 2.831) 3.694 3.741 ( -0.525 -1.090 -2.820) 3.068 3.794 ( 1.782 -0.781 -5.753) 6.073 3.870 ( 1.629 0.291 0.941) 1.904 3.900 ( 2.043 0.321 1.843) 2.770 4.021 ( -0.953 -0.176 4.836) 4.932 4.123 ( -1.546 1.140 1.908) 2.708 4.213 ( -2.463 -3.103 -0.299) 3.973 4.223 ( -1.204 -1.017 -2.786) 3.200 4.270 ( -0.247 -0.132 3.164) 3.177 4.370 ( -0.987 -0.371 -0.153) 1.066 4.384 ( -1.823 -1.382 -2.843) 3.650 4.421 ( -0.392 -0.686 -2.653) 2.768 4.433 ( -0.979 0.953 -2.786) 3.102 4.448 ( -0.236 1.036 -0.744) 1.298 4.496 ( -0.704 1.902 2.055) 2.887 4.591 ( 2.363 -0.526 -0.663) 2.510 4.618 ( 0.232 0.085 1.022) 1.052 4.646 ( -0.300 0.062 -1.655) 1.683 4.741 ( -0.656 -1.896 2.752) 3.406 4.859 ( -0.977 -0.010 -1.768) 2.020 5.376 ( 1.028 1.163 4.290) 4.562 5.417 ( 1.226 -0.043 1.557) 1.982 7.065 ( 2.281 1.699 5.507) 6.199 7.319 ( 3.610 -0.152 -4.293) 5.611 7.336 ( 0.382 3.080 -3.583) 4.741 7.490 ( 2.451 2.221 -3.813) 5.048 7.810 ( -9.883 -6.206 3.949) 12.320 7.982 ( -2.906 -2.820 -1.407) 4.287 ======================= Grid point 77 (15/35) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -0.776 1.345 0.236) 1.571 0.649 ( 0.112 -0.195 -0.851) 0.880 0.835 ( 0.170 -0.294 -0.199) 0.394 0.872 ( -0.306 0.531 -2.077) 2.166 0.982 ( 0.740 -1.282 4.149) 4.405 0.993 ( -1.414 2.449 3.258) 4.314 1.227 ( 0.584 -1.012 -2.918) 3.144 1.307 ( -2.222 1.984 -6.831) 7.452 1.307 ( 0.423 1.132 2.085) 2.410 1.415 ( 1.275 -2.208 3.981) 4.728 1.509 ( 1.302 -2.255 -6.849) 7.327 1.571 ( -0.414 0.717 -1.489) 1.704 1.767 ( -0.115 0.199 1.857) 1.871 1.833 ( -2.109 3.653 -0.543) 4.253 1.842 ( 1.267 -2.194 4.193) 4.899 1.889 ( 1.810 -3.135 4.646) 5.890 2.131 ( 1.511 -2.617 0.829) 3.133 2.141 ( -1.579 2.735 0.909) 3.286 2.236 ( -1.014 1.756 3.433) 3.987 2.319 ( 0.491 -0.851 0.070) 0.985 2.327 ( -0.121 0.209 2.205) 2.218 2.450 ( -0.385 0.666 -1.912) 2.061 2.626 ( 3.051 -5.285 -4.000) 7.297 2.658 ( -2.512 4.352 -5.245) 7.263 2.837 ( -2.663 4.612 6.209) 8.180 2.901 ( 0.869 -1.505 -0.286) 1.762 2.905 ( 1.233 -2.136 -1.103) 2.702 3.025 ( 1.292 -2.239 -2.934) 3.910 3.149 ( -0.373 0.646 1.342) 1.535 3.165 ( -0.900 1.559 -0.918) 2.020 3.553 ( 0.347 -0.600 4.722) 4.773 3.669 ( -0.948 1.641 1.816) 2.625 3.727 ( 0.179 -0.309 -2.829) 2.852 3.809 ( 0.844 -1.461 -6.397) 6.616 3.874 ( 0.092 -0.159 3.506) 3.511 3.933 ( 0.729 -1.263 3.093) 3.419 4.013 ( -0.619 1.071 4.470) 4.638 4.124 ( 0.561 -0.972 -1.090) 1.565 4.162 ( 0.105 -0.181 -0.792) 0.819 4.202 ( -0.966 1.673 -3.081) 3.637 4.271 ( 0.391 -0.677 2.773) 2.881 4.347 ( 0.340 -0.589 -2.916) 2.995 4.367 ( -0.109 0.188 -0.355) 0.416 4.417 ( 0.349 -0.604 -1.873) 1.999 4.423 ( -1.194 2.068 -3.004) 3.838 4.449 ( -0.379 0.657 -0.558) 0.942 4.508 ( -0.574 0.994 1.985) 2.293 4.615 ( 1.856 -3.215 1.001) 3.845 4.628 ( -0.417 0.722 -2.759) 2.883 4.636 ( -0.670 1.160 0.379) 1.392 4.721 ( 0.239 -0.414 2.989) 3.027 4.850 ( -0.010 0.018 -1.723) 1.723 5.390 ( -0.029 0.050 4.256) 4.257 5.428 ( 0.295 -0.510 1.626) 1.730 7.095 ( -0.274 0.474 5.804) 5.830 7.327 ( 0.119 -0.206 -3.346) 3.354 7.370 ( -0.978 1.694 -5.755) 6.078 7.527 ( 0.533 -0.923 -8.620) 8.686 7.687 ( -0.081 0.141 10.587) 10.588 7.944 ( 0.491 -0.851 -1.885) 2.126 ======================= Grid point 83 (16/35) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 4.980 8.625 1.710) 10.105 0.531 ( 4.176 7.233 7.732) 11.382 0.707 ( -0.174 -0.301 -1.528) 1.567 0.815 ( 1.635 2.832 -9.870) 10.398 0.880 ( 5.126 8.879 3.940) 10.984 0.899 ( 0.278 0.481 -2.167) 2.237 1.183 ( 0.896 1.552 7.183) 7.403 1.213 ( -0.193 -0.335 2.074) 2.110 1.379 ( 3.793 6.570 10.139) 12.663 1.489 ( 0.150 0.259 -7.965) 7.970 1.527 ( -0.542 -0.940 -2.420) 2.652 1.651 ( -2.849 -4.934 1.980) 6.032 1.727 ( -0.893 -1.547 -3.603) 4.022 1.784 ( -3.775 -6.538 -1.625) 7.723 1.994 ( -1.705 -2.954 0.856) 3.516 2.066 ( -2.403 -4.162 -0.732) 4.862 2.101 ( 0.200 0.346 -2.217) 2.253 2.181 ( 0.291 0.504 0.484) 0.757 2.351 ( -1.821 -3.154 0.524) 3.679 2.354 ( -2.360 -4.088 1.972) 5.116 2.456 ( -1.225 -2.122 1.570) 2.909 2.493 ( 0.419 0.726 -3.068) 3.180 2.560 ( -1.773 -3.071 -0.575) 3.592 2.624 ( -1.367 -2.368 -0.726) 2.829 2.732 ( 1.741 3.016 -0.004) 3.482 2.763 ( 3.134 5.427 -1.304) 6.401 2.950 ( 2.898 5.019 3.319) 6.679 3.031 ( 0.094 0.163 6.081) 6.084 3.034 ( 3.294 5.705 -1.059) 6.673 3.115 ( -2.656 -4.600 -1.168) 5.438 3.569 ( -0.726 -1.257 1.083) 1.811 3.638 ( 1.089 1.887 3.246) 3.909 3.739 ( 0.267 0.462 -4.884) 4.913 3.761 ( 0.753 1.304 -4.894) 5.120 3.824 ( 1.374 2.380 -0.581) 2.809 3.825 ( 0.099 0.172 -0.140) 0.243 4.092 ( -2.294 -3.973 7.777) 9.029 4.182 ( -0.327 -0.567 3.343) 3.406 4.227 ( -0.836 -1.447 -1.258) 2.092 4.261 ( 0.247 0.427 2.829) 2.872 4.331 ( -2.130 -3.689 2.252) 4.818 4.345 ( 0.555 0.961 -0.229) 1.133 4.399 ( 1.673 2.897 -2.501) 4.177 4.411 ( -0.757 -1.311 0.097) 1.517 4.498 ( 0.978 1.695 2.889) 3.489 4.507 ( -2.522 -4.368 -2.473) 5.617 4.528 ( -0.064 -0.111 -1.503) 1.508 4.540 ( -0.140 -0.242 -0.147) 0.315 4.637 ( -0.515 -0.892 -2.071) 2.314 4.647 ( -0.801 -1.387 0.327) 1.634 4.750 ( -0.652 -1.129 1.740) 2.174 4.902 ( -0.789 -1.366 -2.260) 2.756 5.335 ( 1.489 2.579 5.326) 6.102 5.373 ( -0.019 -0.033 -0.145) 0.150 6.999 ( 2.324 4.026 4.202) 6.266 7.117 ( 3.116 5.397 -2.075) 6.569 7.256 ( 5.071 8.784 -1.424) 10.242 7.398 ( 2.528 4.379 -10.213) 11.397 8.119 ( -5.575 -9.656 4.356) 11.971 8.219 ( -8.361 -14.481 -0.671) 16.735 ======================= Grid point 84 (17/35) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.746 3.605 1.882) 4.134 0.642 ( 1.899 4.444 -0.473) 4.856 0.757 ( 2.376 6.413 3.129) 7.521 0.862 ( 0.619 2.870 -3.948) 4.920 0.920 ( 1.905 0.106 -0.279) 1.928 1.031 ( 4.429 4.001 -3.126) 6.738 1.203 ( -1.132 0.685 1.177) 1.771 1.222 ( 2.989 -0.172 3.221) 4.397 1.420 ( -3.607 -5.419 2.680) 7.040 1.474 ( -1.920 -0.120 -2.333) 3.024 1.500 ( 0.516 -0.506 -7.500) 7.535 1.599 ( -3.908 -7.565 1.903) 8.724 1.675 ( 4.490 6.350 7.333) 10.689 1.752 ( 2.039 -1.887 -0.451) 2.814 1.931 ( -5.717 -4.724 -0.078) 7.417 1.949 ( -2.139 -1.728 0.687) 2.834 2.115 ( 0.443 -0.890 -1.567) 1.856 2.156 ( -0.870 -1.245 2.392) 2.834 2.307 ( -1.197 -0.832 -0.032) 1.459 2.314 ( -0.325 0.214 2.047) 2.084 2.396 ( -3.435 -0.994 1.937) 4.067 2.484 ( -1.473 -0.169 -1.802) 2.333 2.529 ( 1.398 -2.916 -2.930) 4.364 2.615 ( 3.405 -3.286 -2.892) 5.546 2.799 ( 1.864 4.046 1.244) 4.625 2.878 ( 1.743 6.433 -3.011) 7.314 3.002 ( -3.027 -1.159 3.269) 4.603 3.010 ( -1.612 -1.592 0.009) 2.266 3.065 ( 3.477 2.552 1.807) 4.676 3.149 ( 3.024 4.761 -0.744) 5.689 3.548 ( -0.528 -0.623 2.979) 3.089 3.690 ( 1.102 3.554 4.341) 5.717 3.743 ( -0.130 0.150 -4.256) 4.260 3.772 ( 0.146 -0.132 -5.391) 5.395 3.844 ( 1.527 0.928 1.408) 2.275 3.882 ( 1.683 2.223 -0.496) 2.832 4.022 ( -1.170 -2.690 5.849) 6.543 4.162 ( -1.771 -0.232 1.716) 2.477 4.191 ( -1.135 -4.984 -0.943) 5.198 4.218 ( -0.917 -2.377 -0.735) 2.651 4.303 ( -1.636 1.913 3.135) 4.020 4.359 ( 1.487 -0.941 1.341) 2.212 4.403 ( -1.592 -1.369 -3.141) 3.778 4.408 ( -0.507 -0.973 -2.732) 2.944 4.467 ( 0.207 2.244 -1.488) 2.701 4.486 ( -2.052 0.300 -1.748) 2.712 4.539 ( 0.868 -0.974 -1.710) 2.151 4.550 ( -1.274 2.747 2.355) 3.836 4.622 ( -0.271 -0.262 0.180) 0.418 4.634 ( 1.431 -0.552 -1.377) 2.061 4.727 ( -0.173 -1.777 2.183) 2.820 4.869 ( -1.224 -1.577 -1.212) 2.336 5.365 ( 0.472 0.213 4.164) 4.196 5.383 ( 1.439 -0.976 1.236) 2.133 7.078 ( 1.132 5.515 5.921) 8.170 7.245 ( 5.418 2.626 -3.117) 6.780 7.381 ( -0.034 5.687 -3.854) 6.870 7.457 ( 3.201 1.105 -3.673) 4.996 7.909 ( -10.298 -10.035 1.634) 14.471 7.976 ( -2.644 -7.499 -0.723) 7.984 ======================= Grid point 85 (18/35) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.239 1.876 -1.000) 2.139 0.680 ( -1.346 3.000 -0.313) 3.303 0.846 ( 0.250 4.142 0.979) 4.264 0.908 ( -0.127 4.468 -1.428) 4.692 0.957 ( 2.055 0.961 1.689) 2.828 1.055 ( -3.310 0.082 2.939) 4.427 1.202 ( 0.372 -0.018 -2.492) 2.520 1.305 ( 1.633 2.093 -1.150) 2.893 1.333 ( 2.325 -1.530 3.349) 4.355 1.412 ( -3.726 0.040 -3.996) 5.464 1.471 ( -0.309 -4.676 -3.009) 5.569 1.532 ( 1.630 -4.061 -1.489) 4.622 1.739 ( 0.149 -5.895 -0.048) 5.897 1.785 ( 2.662 -0.112 6.086) 6.644 1.814 ( -0.384 -3.105 1.556) 3.494 1.920 ( -2.085 2.791 0.457) 3.514 2.091 ( 0.043 -1.807 1.145) 2.140 2.171 ( 1.137 0.514 2.752) 3.022 2.292 ( -1.039 2.030 0.691) 2.382 2.317 ( -0.798 1.031 1.111) 1.713 2.342 ( -1.483 -0.308 1.686) 2.267 2.466 ( -0.512 0.058 -1.323) 1.420 2.528 ( 1.579 -2.705 -3.814) 4.936 2.658 ( 3.838 -2.074 -3.559) 5.630 2.863 ( 0.806 -1.121 2.003) 2.432 2.883 ( -0.888 1.767 -2.842) 3.462 2.944 ( -3.706 0.745 3.756) 5.329 3.002 ( 1.042 0.666 -2.965) 3.213 3.164 ( 1.847 5.222 0.889) 5.610 3.211 ( -0.840 3.153 -0.564) 3.311 3.542 ( 0.212 -0.300 4.851) 4.865 3.726 ( -1.470 3.976 3.040) 5.216 3.735 ( -0.970 0.490 -3.077) 3.263 3.783 ( 1.090 -0.033 -5.164) 5.278 3.881 ( -0.238 0.877 1.907) 2.112 3.897 ( 1.354 -0.719 3.766) 4.066 4.023 ( 1.746 0.268 2.169) 2.797 4.092 ( -2.270 -4.938 0.167) 5.437 4.148 ( 0.678 -1.212 0.356) 1.434 4.208 ( 0.833 -1.558 -4.088) 4.453 4.288 ( -1.727 1.680 1.945) 3.096 4.345 ( -1.119 -1.651 -2.828) 3.461 4.370 ( -0.204 0.002 0.594) 0.628 4.415 ( 0.034 0.333 -1.919) 1.948 4.455 ( -0.102 -0.308 -1.684) 1.714 4.487 ( -2.126 3.124 -1.584) 4.097 4.535 ( -1.221 2.079 0.970) 2.599 4.548 ( 1.253 -2.625 -0.778) 3.011 4.632 ( 0.694 0.527 -1.253) 1.526 4.661 ( 0.189 1.242 0.929) 1.563 4.716 ( 0.181 -0.263 2.675) 2.694 4.835 ( -0.063 -2.389 -1.104) 2.633 5.368 ( 1.001 -1.695 3.790) 4.270 5.392 ( 1.584 -2.385 1.322) 3.154 7.137 ( -0.770 4.994 6.780) 8.455 7.317 ( 1.323 0.430 -3.733) 3.984 7.415 ( -0.765 3.661 -5.155) 6.369 7.510 ( 0.990 0.503 -6.239) 6.337 7.700 ( -3.875 -4.350 8.001) 9.897 7.897 ( 0.797 -5.536 -2.449) 6.106 ======================= Grid point 92 (19/35) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 1.023 1.772 -1.132) 2.339 0.709 ( 0.868 1.504 -1.587) 2.352 0.894 ( 0.965 1.671 -1.169) 2.256 0.905 ( 3.873 6.708 5.331) 9.403 0.957 ( 1.411 2.444 -0.900) 2.962 1.092 ( -0.242 -0.420 -0.187) 0.520 1.214 ( 0.291 0.504 2.380) 2.450 1.253 ( 2.933 5.080 -4.384) 7.323 1.326 ( -1.735 -3.005 2.252) 4.136 1.419 ( -3.909 -6.770 2.396) 8.177 1.460 ( -0.646 -1.120 -3.441) 3.676 1.503 ( -1.074 -1.859 -4.298) 4.804 1.694 ( -2.203 -3.815 0.144) 4.408 1.762 ( 0.853 1.478 6.192) 6.423 1.815 ( -2.760 -4.781 0.799) 5.578 1.948 ( 0.090 0.156 -1.372) 1.384 2.105 ( -0.998 -1.729 3.445) 3.981 2.133 ( 0.518 0.898 1.649) 1.948 2.309 ( 0.225 0.389 -0.282) 0.530 2.328 ( 0.499 0.864 1.439) 1.751 2.358 ( -1.170 -2.026 1.998) 3.077 2.477 ( -0.758 -1.313 -1.190) 1.927 2.519 ( 1.489 2.579 -1.592) 3.377 2.581 ( 0.164 0.284 -6.476) 6.484 2.849 ( -0.880 -1.525 4.094) 4.457 2.911 ( -0.890 -1.541 -4.771) 5.092 2.980 ( 0.185 0.321 1.359) 1.409 2.996 ( 1.060 1.836 -0.372) 2.152 3.178 ( 3.468 6.007 1.415) 7.079 3.235 ( 1.897 3.285 -0.916) 3.903 3.539 ( -0.137 -0.237 5.061) 5.068 3.761 ( 1.500 2.598 4.591) 5.485 3.761 ( 0.849 1.470 -4.014) 4.358 3.765 ( 0.072 0.124 -3.648) 3.651 3.866 ( 0.515 0.892 3.675) 3.816 3.921 ( 0.204 0.353 -1.454) 1.510 3.981 ( -0.152 -0.263 3.433) 3.446 4.091 ( -2.136 -3.700 1.112) 4.414 4.140 ( -1.281 -2.219 -0.011) 2.563 4.179 ( -0.652 -1.130 -3.683) 3.907 4.327 ( -0.569 -0.985 1.012) 1.522 4.341 ( -0.992 -1.717 -1.903) 2.748 4.367 ( 0.774 1.341 0.057) 1.550 4.418 ( 0.328 0.568 -1.586) 1.717 4.466 ( -0.912 -1.580 -1.250) 2.212 4.487 ( -0.802 -1.389 -2.017) 2.577 4.549 ( 1.298 2.248 -1.396) 2.947 4.581 ( -0.123 -0.213 1.023) 1.053 4.622 ( 0.416 0.720 -2.541) 2.673 4.661 ( 1.691 2.929 2.417) 4.157 4.703 ( -0.277 -0.480 1.800) 1.884 4.823 ( -1.682 -2.914 -0.132) 3.367 5.351 ( -0.781 -1.352 3.281) 3.634 5.356 ( -0.713 -1.236 1.053) 1.773 7.181 ( 2.394 4.146 9.113) 10.294 7.300 ( 1.584 2.743 -5.165) 6.059 7.446 ( -0.439 -0.761 -7.723) 7.772 7.502 ( 2.802 4.852 -0.760) 5.654 7.724 ( -4.115 -7.127 5.603) 9.956 7.846 ( -3.314 -5.739 -3.477) 7.484 ======================= Grid point 93 (20/35) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -0.816 1.414 -1.975) 2.563 0.713 ( -0.221 0.383 -1.803) 1.857 0.923 ( -2.271 3.933 1.217) 4.702 0.978 ( -0.504 0.874 -2.524) 2.718 1.008 ( -1.561 2.704 0.896) 3.249 1.039 ( 0.737 -1.276 4.269) 4.517 1.219 ( -1.297 2.246 1.827) 3.172 1.289 ( 0.272 -0.471 5.613) 5.639 1.347 ( 3.141 -5.440 3.083) 6.997 1.385 ( -0.239 0.413 -4.396) 4.422 1.424 ( -0.943 1.632 -6.618) 6.882 1.460 ( 1.221 -2.115 -5.576) 6.087 1.642 ( 1.575 -2.729 2.267) 3.882 1.765 ( 0.704 -1.220 4.424) 4.642 1.769 ( 0.830 -1.438 1.921) 2.539 1.949 ( -0.114 0.198 -3.044) 3.053 2.086 ( -0.866 1.500 3.300) 3.727 2.144 ( 1.497 -2.593 3.529) 4.628 2.310 ( 0.328 -0.568 1.618) 1.746 2.335 ( -0.552 0.956 0.048) 1.104 2.342 ( -0.091 0.157 1.265) 1.278 2.460 ( 0.349 -0.605 -0.882) 1.125 2.553 ( -2.349 4.068 -5.151) 6.971 2.614 ( 1.183 -2.049 -4.515) 5.097 2.782 ( 2.043 -3.539 0.900) 4.184 2.933 ( -0.745 1.290 0.180) 1.500 2.955 ( -0.183 0.317 2.889) 2.912 3.031 ( -0.678 1.174 -2.483) 2.829 3.257 ( -1.469 2.544 -0.353) 2.958 3.259 ( -0.986 1.707 -0.039) 1.972 3.537 ( 0.058 -0.101 5.928) 5.930 3.756 ( -0.733 1.270 -2.507) 2.904 3.792 ( -0.446 0.772 -2.708) 2.851 3.794 ( -1.149 1.991 3.217) 3.954 3.875 ( 0.589 -1.020 4.204) 4.365 3.893 ( 0.363 -0.630 -0.031) 0.728 4.006 ( -0.304 0.526 1.264) 1.403 4.060 ( -0.461 0.798 0.619) 1.110 4.100 ( 1.917 -3.320 0.786) 3.914 4.172 ( 0.912 -1.579 -5.292) 5.597 4.310 ( -0.232 0.401 0.065) 0.468 4.319 ( 0.470 -0.814 -1.529) 1.795 4.391 ( -1.102 1.909 -0.111) 2.207 4.424 ( -0.201 0.349 -1.394) 1.451 4.442 ( 0.240 -0.415 -2.436) 2.482 4.470 ( 1.741 -3.016 -1.167) 3.673 4.564 ( -1.559 2.701 -0.595) 3.175 4.583 ( -0.668 1.157 0.325) 1.376 4.636 ( 0.081 -0.141 -1.459) 1.468 4.684 ( -1.291 2.236 1.659) 3.069 4.728 ( -0.114 0.197 2.349) 2.360 4.772 ( 1.871 -3.241 -0.188) 3.747 5.333 ( 0.651 -1.128 2.387) 2.719 5.343 ( 1.113 -1.928 1.241) 2.549 7.226 ( -1.640 2.840 10.502) 11.002 7.340 ( -1.059 1.834 -6.110) 6.467 7.411 ( 1.456 -2.522 -7.813) 8.339 7.585 ( -3.119 5.403 -0.524) 6.261 7.642 ( 0.684 -1.185 7.175) 7.304 7.774 ( 3.545 -6.140 -5.007) 8.680 ======================= Grid point 98 (21/35) ======================= q-point: (-0.12 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -4.677 8.100 5.834) 11.023 0.461 ( -3.887 6.732 3.925) 8.708 0.701 ( 0.662 -1.146 -3.738) 3.965 0.847 ( -0.652 1.130 -0.977) 1.630 0.919 ( -2.845 4.928 -1.957) 6.018 0.920 ( -3.923 6.795 -2.670) 8.288 1.171 ( 0.073 -0.126 0.377) 0.404 1.245 ( -0.855 1.481 7.904) 8.087 1.313 ( -3.720 6.443 9.183) 11.819 1.515 ( 0.780 -1.351 -6.067) 6.264 1.522 ( -0.456 0.789 -2.026) 2.222 1.689 ( 2.311 -4.003 3.250) 5.650 1.712 ( 4.540 -7.863 -3.743) 9.821 1.789 ( -0.693 1.201 -2.777) 3.104 2.027 ( 3.372 -5.841 1.684) 6.952 2.050 ( 1.398 -2.421 -2.113) 3.504 2.115 ( -0.162 0.281 -2.103) 2.128 2.155 ( -0.708 1.227 0.821) 1.637 2.325 ( 2.970 -5.145 1.061) 6.035 2.368 ( 1.403 -2.431 1.185) 3.047 2.430 ( 1.639 -2.839 0.083) 3.279 2.523 ( -0.344 0.595 -0.948) 1.171 2.626 ( 1.083 -1.876 -2.819) 3.555 2.629 ( 1.425 -2.468 0.581) 2.908 2.730 ( -1.205 2.088 0.741) 2.522 2.731 ( -2.755 4.771 -1.593) 5.735 2.905 ( -2.488 4.309 2.924) 5.771 3.004 ( 0.217 -0.375 4.050) 4.073 3.009 ( -2.198 3.808 -0.288) 4.406 3.164 ( 0.683 -1.182 0.710) 1.539 3.585 ( -0.137 0.237 1.588) 1.611 3.623 ( 0.312 -0.540 1.202) 1.354 3.763 ( -0.513 0.888 -2.603) 2.798 3.764 ( -1.218 2.110 -5.715) 6.213 3.824 ( -1.327 2.298 -0.634) 2.728 3.836 ( -0.936 1.621 -0.055) 1.872 4.092 ( 2.260 -3.914 7.290) 8.578 4.166 ( 0.732 -1.268 4.176) 4.426 4.194 ( 1.220 -2.114 -0.122) 2.444 4.272 ( -0.489 0.848 1.912) 2.148 4.362 ( -0.935 1.619 0.923) 2.085 4.381 ( 1.855 -3.212 0.026) 3.709 4.389 ( -0.770 1.334 0.197) 1.553 4.411 ( 0.587 -1.017 -0.990) 1.536 4.425 ( -0.185 0.320 0.517) 0.636 4.512 ( 1.424 -2.466 -2.436) 3.747 4.518 ( 2.317 -4.014 -1.485) 4.867 4.581 ( -0.774 1.341 0.888) 1.785 4.615 ( 0.735 -1.272 -0.571) 1.576 4.650 ( 0.428 -0.740 -0.477) 0.979 4.795 ( -0.484 0.839 2.168) 2.374 4.872 ( 1.385 -2.399 -3.082) 4.144 5.286 ( -1.410 2.442 3.949) 4.852 5.395 ( -0.433 0.749 1.237) 1.509 6.998 ( -2.123 3.677 4.213) 5.981 7.120 ( -3.504 6.069 -2.066) 7.306 7.243 ( -4.434 7.680 -2.110) 9.116 7.401 ( -2.220 3.845 -9.006) 10.041 8.142 ( 5.105 -8.842 3.953) 10.949 8.219 ( 8.251 -14.291 -0.833) 16.523 ======================= Grid point 107 (22/35) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -2.475 5.036 1.558) 5.824 0.615 ( -4.500 3.927 1.055) 6.065 0.700 ( -2.141 1.310 -0.717) 2.610 0.874 ( -0.040 4.060 0.207) 4.065 0.963 ( -0.440 -0.876 1.982) 2.212 1.036 ( -3.218 4.415 -5.727) 7.915 1.172 ( 0.014 0.279 -2.117) 2.136 1.268 ( -0.717 0.429 4.820) 4.892 1.420 ( 4.200 -6.340 -3.700) 8.458 1.492 ( -5.264 3.039 4.948) 7.837 1.517 ( 2.585 0.319 0.529) 2.657 1.602 ( 1.363 -1.334 -4.405) 4.800 1.618 ( 0.387 -0.784 1.024) 1.347 1.803 ( -0.238 -1.581 3.745) 4.072 1.909 ( 1.883 -3.683 0.166) 4.139 1.980 ( 3.695 -5.121 0.604) 6.344 2.106 ( 0.934 1.196 0.008) 1.518 2.173 ( -0.441 -0.010 0.912) 1.014 2.265 ( 1.007 -0.358 1.112) 1.542 2.345 ( -0.227 -0.443 0.904) 1.032 2.368 ( 2.871 -1.037 1.026) 3.220 2.495 ( 2.772 -0.443 -1.485) 3.176 2.572 ( -0.154 -4.118 -3.326) 5.296 2.630 ( -3.131 -4.382 -2.814) 6.077 2.759 ( 0.478 4.951 1.705) 5.258 2.848 ( -4.028 3.995 -1.985) 6.011 2.958 ( 0.557 0.650 0.662) 1.082 3.031 ( -1.912 4.377 2.708) 5.490 3.087 ( -2.890 1.871 0.969) 3.577 3.147 ( 0.656 0.516 -0.594) 1.025 3.582 ( 1.915 0.889 2.111) 2.986 3.623 ( -1.856 -0.416 2.150) 2.871 3.772 ( 1.105 1.347 -1.384) 2.226 3.799 ( -1.154 1.180 -4.209) 4.521 3.870 ( -0.989 2.493 -0.405) 2.712 3.887 ( -2.297 2.013 0.313) 3.070 4.020 ( 1.399 -3.054 5.672) 6.592 4.127 ( 2.682 -0.413 1.176) 2.958 4.187 ( -2.111 -1.909 -1.395) 3.170 4.272 ( 3.477 -4.330 1.746) 5.821 4.286 ( 1.028 0.680 1.908) 2.272 4.367 ( 0.013 -1.201 0.457) 1.285 4.396 ( 0.687 -1.500 -3.028) 3.448 4.413 ( 0.666 -1.058 -1.959) 2.324 4.439 ( 0.019 0.213 -1.181) 1.200 4.461 ( -0.441 -0.078 -0.632) 0.775 4.477 ( 1.365 1.481 -1.336) 2.417 4.595 ( 0.243 0.411 -0.537) 0.719 4.615 ( -0.762 0.328 1.512) 1.724 4.642 ( -0.567 -0.147 -0.749) 0.951 4.785 ( 2.492 0.451 1.720) 3.061 4.838 ( -0.579 -2.700 -1.709) 3.248 5.337 ( -2.300 0.436 3.114) 3.896 5.407 ( -0.562 -0.252 2.230) 2.313 7.070 ( -1.138 4.739 5.871) 7.630 7.264 ( -5.451 3.839 -3.009) 7.315 7.349 ( -0.340 3.738 -4.477) 5.842 7.439 ( -2.469 -0.127 -2.752) 3.700 7.922 ( 10.223 -9.163 1.524) 13.813 8.004 ( 2.960 -6.201 -0.956) 6.938 ======================= Grid point 116 (23/35) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -0.379 1.534 -0.743) 1.746 0.654 ( -0.200 0.782 -0.727) 1.087 0.822 ( -4.749 6.249 1.144) 7.932 0.912 ( 1.775 3.925 -0.343) 4.321 0.951 ( -0.260 -1.880 0.756) 2.043 1.047 ( 4.532 1.124 3.045) 5.575 1.207 ( -2.901 1.320 -2.801) 4.243 1.278 ( -0.466 -1.380 0.147) 1.464 1.295 ( 1.666 -5.123 -1.947) 5.729 1.469 ( 2.052 2.665 2.279) 4.063 1.524 ( -0.895 -3.065 -2.825) 4.263 1.559 ( 2.187 0.151 -5.140) 5.588 1.699 ( -5.604 -0.613 2.999) 6.385 1.787 ( -0.259 -3.222 3.220) 4.562 1.850 ( 2.368 -5.462 2.599) 6.496 1.906 ( -1.557 -0.401 -0.149) 1.615 2.114 ( 0.094 1.202 1.455) 1.890 2.166 ( 0.637 -0.499 3.131) 3.234 2.262 ( 1.619 3.355 2.123) 4.288 2.332 ( 0.840 0.677 1.556) 1.893 2.343 ( 0.959 0.493 0.849) 1.372 2.450 ( 1.218 -0.553 -2.538) 2.869 2.551 ( -2.666 -5.378 -5.010) 7.818 2.636 ( -2.750 -4.508 -3.618) 6.401 2.802 ( -0.049 3.208 4.269) 5.341 2.927 ( -0.732 2.086 -2.388) 3.254 2.947 ( 1.536 2.784 -0.317) 3.195 3.079 ( 1.145 2.568 -0.571) 2.869 3.139 ( -1.499 2.025 2.616) 3.632 3.159 ( -0.018 1.130 -2.080) 2.367 3.561 ( 0.521 -0.102 4.965) 4.993 3.662 ( -0.898 2.089 0.967) 2.471 3.749 ( 2.011 0.569 -1.694) 2.690 3.826 ( -0.556 0.632 -3.411) 3.513 3.888 ( 0.983 0.928 2.303) 2.670 3.942 ( -1.702 2.150 1.919) 3.347 4.000 ( -0.391 -0.778 2.712) 2.849 4.100 ( -0.945 -0.978 -0.398) 1.417 4.162 ( 2.101 -4.348 0.065) 4.830 4.184 ( 0.460 -1.860 -3.619) 4.095 4.291 ( 0.540 1.507 2.952) 3.358 4.356 ( -0.190 -0.806 -1.436) 1.658 4.365 ( 1.167 -0.433 -2.501) 2.793 4.400 ( -0.952 0.245 -1.669) 1.938 4.441 ( 1.594 -0.549 -2.747) 3.223 4.442 ( -0.490 -1.172 1.567) 2.017 4.498 ( 0.654 2.944 -0.394) 3.041 4.602 ( -0.798 -0.812 -1.331) 1.751 4.626 ( -0.694 0.068 0.088) 0.703 4.666 ( -0.200 2.503 0.585) 2.578 4.737 ( 2.189 -0.768 2.131) 3.150 4.829 ( -1.029 -2.230 -1.025) 2.661 5.366 ( -1.488 -1.218 3.288) 3.809 5.410 ( -1.083 -1.760 1.812) 2.748 7.120 ( 0.588 3.934 6.944) 8.003 7.325 ( -0.573 -0.151 -3.505) 3.554 7.358 ( 0.653 0.336 -6.741) 6.781 7.522 ( -3.995 3.442 -3.529) 6.345 7.713 ( 5.845 -4.034 6.156) 9.399 7.927 ( -0.211 -4.448 -2.142) 4.942 ======================= Grid point 117 (24/35) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.934 1.618 -1.569) 2.440 0.656 ( -0.229 0.397 -0.956) 1.060 0.813 ( -5.166 8.948 1.785) 10.486 0.929 ( 0.928 -1.607 1.183) 2.200 0.972 ( -2.746 4.756 1.372) 5.660 1.107 ( -0.686 1.188 -1.993) 2.420 1.192 ( -0.742 1.285 -1.580) 2.167 1.244 ( 1.264 -2.190 3.805) 4.568 1.285 ( 3.178 -5.504 -2.842) 6.962 1.493 ( 1.312 -2.272 0.830) 2.752 1.516 ( 0.102 -0.178 -0.621) 0.654 1.582 ( 0.526 -0.911 -5.814) 5.908 1.639 ( -1.133 1.963 2.220) 3.173 1.748 ( 1.706 -2.955 4.807) 5.894 1.861 ( 3.986 -6.904 3.491) 8.703 1.866 ( -0.189 0.328 -3.100) 3.123 2.137 ( -0.608 1.053 4.056) 4.234 2.157 ( 0.436 -0.755 2.128) 2.299 2.297 ( -1.288 2.231 0.539) 2.632 2.347 ( -0.260 0.450 1.407) 1.500 2.359 ( -0.108 0.188 1.469) 1.485 2.462 ( 1.328 -2.300 -1.594) 3.098 2.512 ( 1.394 -2.415 -2.768) 3.929 2.555 ( 1.267 -2.195 -6.651) 7.117 2.822 ( -1.126 1.950 4.093) 4.672 2.931 ( -1.866 3.232 -4.376) 5.752 2.983 ( -1.267 2.195 -0.358) 2.559 3.105 ( 0.252 -0.437 3.451) 3.487 3.131 ( -2.527 4.377 1.721) 5.339 3.169 ( -1.030 1.784 -3.375) 3.954 3.568 ( 0.845 -1.464 5.157) 5.427 3.664 ( -2.153 3.729 0.673) 4.358 3.798 ( 0.297 -0.515 -3.920) 3.965 3.800 ( -0.138 0.239 1.749) 1.770 3.919 ( -0.953 1.651 -0.715) 2.036 3.930 ( -1.715 2.970 2.008) 3.975 3.967 ( 0.823 -1.425 3.204) 3.602 4.113 ( 1.917 -3.321 -0.125) 3.837 4.154 ( 3.239 -5.610 1.455) 6.639 4.170 ( -0.661 1.144 -5.335) 5.496 4.308 ( -0.616 1.066 2.751) 3.014 4.345 ( 0.235 -0.407 -1.319) 1.400 4.382 ( 0.917 -1.588 -0.343) 1.865 4.385 ( -0.196 0.340 -2.123) 2.159 4.423 ( 0.440 -0.763 -0.561) 1.044 4.455 ( 0.343 -0.593 -2.955) 3.033 4.547 ( -1.577 2.732 -0.702) 3.232 4.599 ( 0.490 -0.850 0.250) 1.012 4.600 ( -0.434 0.751 -0.559) 1.032 4.670 ( -1.125 1.949 1.626) 2.777 4.773 ( 1.506 -2.608 -1.645) 3.432 4.789 ( 0.676 -1.171 2.123) 2.517 5.342 ( -0.065 0.112 2.176) 2.180 5.386 ( 0.866 -1.500 2.114) 2.733 7.155 ( -1.960 3.395 8.175) 9.067 7.316 ( -0.409 0.708 -3.710) 3.799 7.374 ( 0.815 -1.411 -7.406) 7.583 7.492 ( -3.801 6.584 -0.253) 7.606 7.767 ( 3.458 -5.989 4.161) 8.071 7.882 ( 3.343 -5.790 -3.400) 7.501 ======================= Grid point 124 (25/35) ======================= q-point: (-0.38 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.360 0.624 -1.703) 1.849 0.659 ( -0.087 -0.151 -1.528) 1.538 0.910 ( -0.387 -0.671 0.495) 0.919 0.983 ( 3.089 5.351 2.120) 6.532 0.990 ( 2.602 4.507 -2.151) 5.631 1.078 ( 0.674 1.168 4.131) 4.346 1.211 ( -0.522 -0.905 0.516) 1.165 1.220 ( -0.914 -1.582 -2.513) 3.107 1.225 ( -2.285 -3.957 3.946) 6.037 1.458 ( -1.234 -2.137 -3.306) 4.125 1.529 ( 1.530 2.650 -2.806) 4.152 1.565 ( -0.018 -0.032 -6.468) 6.468 1.686 ( -0.473 -0.819 4.014) 4.123 1.734 ( -1.030 -1.784 4.077) 4.568 1.735 ( -2.143 -3.712 5.755) 7.176 1.879 ( -0.856 -1.482 -5.359) 5.626 2.141 ( 0.613 1.062 3.505) 3.713 2.154 ( -0.270 -0.468 5.275) 5.303 2.329 ( 1.272 2.203 2.037) 3.259 2.354 ( 0.301 0.521 0.912) 1.093 2.357 ( 0.733 1.270 2.669) 3.046 2.435 ( -0.885 -1.533 -2.078) 2.730 2.483 ( -0.131 -0.226 -6.861) 6.866 2.538 ( -2.435 -4.217 -5.807) 7.579 2.843 ( 0.552 0.957 5.185) 5.301 2.959 ( 0.570 0.988 -5.332) 5.452 3.022 ( 2.014 3.489 1.018) 4.155 3.087 ( -0.694 -1.202 0.912) 1.661 3.184 ( 0.795 1.377 -0.625) 1.709 3.188 ( 0.799 1.385 -0.286) 1.624 3.550 ( -0.328 -0.569 6.424) 6.457 3.730 ( 1.926 3.335 0.840) 3.942 3.759 ( 0.579 1.003 -1.123) 1.613 3.810 ( -1.266 -2.192 0.017) 2.532 3.923 ( 1.615 2.797 0.671) 3.299 3.974 ( 0.313 0.542 0.558) 0.839 3.993 ( -0.113 -0.195 1.492) 1.509 4.045 ( -1.777 -3.077 0.002) 3.553 4.072 ( -2.274 -3.938 1.900) 4.929 4.195 ( 1.114 1.930 -7.344) 7.674 4.322 ( 0.816 1.414 3.082) 3.488 4.349 ( -0.014 -0.024 -0.631) 0.631 4.358 ( -0.206 -0.356 -0.246) 0.480 4.411 ( -0.176 -0.304 -2.380) 2.406 4.416 ( -0.430 -0.745 -0.793) 1.170 4.424 ( -0.305 -0.528 -3.264) 3.321 4.569 ( 1.722 2.982 -0.245) 3.452 4.586 ( -0.145 -0.250 -0.124) 0.314 4.626 ( -0.165 -0.285 -0.383) 0.505 4.712 ( 0.671 1.162 0.034) 1.342 4.714 ( -0.284 -0.492 1.792) 1.880 4.778 ( -1.359 -2.353 0.919) 2.869 5.344 ( -0.275 -0.476 2.049) 2.122 5.366 ( -1.144 -1.981 1.532) 2.753 7.191 ( 1.363 2.361 9.418) 9.805 7.324 ( 0.009 0.016 -4.662) 4.662 7.343 ( -0.572 -0.992 -6.760) 6.856 7.630 ( 2.748 4.760 -1.631) 5.733 7.658 ( 0.113 0.196 5.808) 5.813 7.814 ( -3.659 -6.337 -3.987) 8.333 ======================= Grid point 146 (26/35) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 -0.000 -13.011) 13.011 0.537 ( 0.000 0.000 -13.011) 13.011 0.537 ( -0.000 -0.000 13.011) 13.011 0.537 ( -0.000 0.000 13.011) 13.011 0.802 ( 0.000 -0.000 -4.758) 4.758 0.802 ( 0.000 0.000 4.758) 4.758 1.379 ( 0.000 0.000 -7.921) 7.921 1.379 ( 0.000 -0.000 -7.921) 7.921 1.379 ( 0.000 -0.000 7.921) 7.921 1.379 ( 0.000 -0.000 7.921) 7.921 1.406 ( 0.000 -0.000 -13.846) 13.846 1.406 ( 0.000 0.000 13.846) 13.846 1.890 ( 0.000 0.000 -5.767) 5.767 1.890 ( 0.000 -0.000 5.767) 5.767 2.100 ( 0.000 -0.000 -0.858) 0.858 2.100 ( 0.000 0.000 0.858) 0.858 2.100 ( 0.000 -0.000 -0.858) 0.858 2.100 ( 0.000 0.000 0.858) 0.858 2.492 ( 0.000 0.000 -1.071) 1.071 2.492 ( 0.000 -0.000 -1.071) 1.071 2.492 ( 0.000 0.000 1.071) 1.071 2.492 ( -0.000 0.000 1.071) 1.071 2.692 ( 0.000 0.000 -0.895) 0.895 2.692 ( -0.000 0.000 0.895) 0.895 2.692 ( 0.000 0.000 -0.895) 0.895 2.692 ( 0.000 0.000 0.895) 0.895 2.807 ( 0.000 0.000 -3.508) 3.508 2.807 ( 0.000 0.000 3.508) 3.508 3.152 ( 0.000 0.000 -5.807) 5.807 3.152 ( 0.000 -0.000 5.807) 5.807 3.642 ( 0.000 0.000 -1.987) 1.987 3.642 ( 0.000 0.000 -1.987) 1.987 3.642 ( -0.000 -0.000 1.987) 1.987 3.642 ( 0.000 0.000 1.987) 1.987 3.795 ( 0.000 -0.000 -1.624) 1.624 3.795 ( 0.000 0.000 1.624) 1.624 4.236 ( 0.000 0.000 -2.603) 2.603 4.236 ( 0.000 0.000 2.603) 2.603 4.281 ( 0.000 0.000 -2.078) 2.078 4.281 ( 0.000 0.000 -2.078) 2.078 4.281 ( 0.000 -0.000 2.078) 2.078 4.281 ( 0.000 0.000 2.078) 2.078 4.497 ( 0.000 -0.000 -3.053) 3.053 4.497 ( 0.000 0.000 -3.053) 3.053 4.497 ( 0.000 -0.000 3.053) 3.053 4.497 ( 0.000 0.000 3.053) 3.053 4.657 ( 0.000 0.000 -0.221) 0.221 4.657 ( 0.000 -0.000 0.221) 0.221 4.657 ( 0.000 0.000 -0.221) 0.221 4.657 ( 0.000 0.000 0.221) 0.221 4.822 ( 0.000 0.000 -5.279) 5.279 4.822 ( 0.000 0.000 5.279) 5.279 5.339 ( 0.000 -0.000 -3.257) 3.257 5.339 ( 0.000 0.000 3.257) 3.257 6.960 ( 0.000 -0.000 -1.963) 1.963 6.960 ( 0.000 -0.000 -1.963) 1.963 6.960 ( 0.000 0.000 1.963) 1.963 6.960 ( 0.000 -0.000 1.963) 1.963 8.563 ( 0.000 -0.000 -0.497) 0.497 8.563 ( 0.000 0.000 0.497) 0.497 ======================= Grid point 148 (27/35) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 1.150 1.418 -9.732) 9.902 0.531 ( 1.803 0.287 9.732) 9.902 0.602 ( 5.483 -1.471 -9.745) 11.278 0.602 ( 1.468 5.484 9.745) 11.278 0.860 ( 4.751 0.919 0.500) 4.865 0.860 ( 3.171 3.656 -0.500) 4.865 1.302 ( -1.392 -3.769 -4.098) 5.739 1.302 ( -3.960 0.679 4.098) 5.739 1.395 ( 2.170 -1.083 -1.359) 2.781 1.395 ( 0.147 2.421 1.359) 2.781 1.508 ( 6.228 1.830 -9.322) 11.359 1.508 ( 4.699 4.478 9.322) 11.359 1.823 ( -6.595 -1.514 -4.024) 7.872 1.823 ( -4.608 -4.954 4.024) 7.872 2.064 ( -1.445 -1.435 -0.621) 2.129 2.064 ( -1.965 -0.534 0.621) 2.129 2.130 ( 1.490 -0.371 -0.368) 1.579 2.130 ( 0.423 1.476 0.368) 1.579 2.435 ( -4.300 -2.000 -0.364) 4.757 2.435 ( -3.882 -2.724 0.364) 4.757 2.479 ( -0.412 -2.244 -0.108) 2.284 2.479 ( -2.149 0.765 0.108) 2.284 2.654 ( -0.725 -0.902 -0.091) 1.161 2.654 ( -1.144 -0.176 0.091) 1.161 2.691 ( 1.287 -2.061 -0.296) 2.448 2.691 ( -1.141 2.145 0.296) 2.448 2.902 ( 5.904 1.836 -2.948) 6.849 2.902 ( 4.542 4.194 2.948) 6.849 3.135 ( -0.661 -1.830 -4.738) 5.122 3.135 ( -1.915 0.343 4.738) 5.122 3.636 ( -0.110 0.187 -3.835) 3.841 3.636 ( 0.107 -0.189 3.835) 3.841 3.663 ( 1.712 0.109 -2.862) 3.337 3.663 ( 0.951 1.428 2.862) 3.337 3.801 ( 0.671 0.375 -1.020) 1.278 3.801 ( 0.661 0.394 1.020) 1.278 4.217 ( -1.446 -0.691 -2.165) 2.694 4.217 ( -1.322 -0.907 2.165) 2.694 4.290 ( 0.427 0.166 -1.017) 1.115 4.290 ( 0.357 0.287 1.017) 1.115 4.304 ( 1.593 1.039 -0.984) 2.142 4.304 ( 1.697 0.860 0.984) 2.142 4.453 ( -3.626 -0.390 -1.889) 4.107 4.453 ( -2.151 -2.945 1.889) 4.107 4.512 ( 1.585 -2.196 -1.591) 3.141 4.512 ( -1.110 2.471 1.591) 3.141 4.568 ( -4.718 -4.001 -1.550) 6.378 4.568 ( -5.824 -2.085 1.550) 6.378 4.647 ( 0.084 -2.003 0.061) 2.005 4.647 ( -1.693 1.074 -0.061) 2.005 4.831 ( -0.330 1.053 -4.355) 4.492 4.831 ( 0.747 -0.812 4.355) 4.492 5.351 ( 2.120 -0.601 -2.692) 3.479 5.351 ( 0.539 2.137 2.692) 3.479 7.002 ( 3.331 2.194 -3.559) 5.346 7.002 ( 3.566 1.788 3.559) 5.346 7.105 ( 9.969 5.464 -3.568) 11.915 7.105 ( 9.716 5.902 3.568) 11.915 8.408 ( -11.889 -6.605 -2.444) 13.818 8.408 ( -11.665 -6.993 2.444) 13.818 ======================= Grid point 150 (28/35) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 2.568 1.555 -2.798) 4.104 0.585 ( 2.630 1.446 2.798) 4.104 0.700 ( 6.919 -0.714 -6.717) 9.670 0.700 ( 2.842 6.349 6.717) 9.670 0.935 ( 2.883 0.744 -3.206) 4.376 0.935 ( 2.086 2.125 3.206) 4.376 1.266 ( 0.667 -3.354 -4.957) 6.022 1.266 ( -2.571 2.255 4.957) 6.022 1.423 ( 0.525 0.810 -1.764) 2.010 1.423 ( 0.963 0.050 1.764) 2.010 1.617 ( -2.346 0.554 -6.785) 7.200 1.617 ( -0.694 -2.309 6.785) 7.200 1.699 ( 2.744 -1.531 -5.292) 6.155 1.699 ( 0.046 3.142 5.292) 6.155 2.004 ( -3.097 -3.751 -2.529) 5.482 2.004 ( -4.797 -0.807 2.529) 5.482 2.142 ( 1.893 -2.831 -0.590) 3.456 2.142 ( -1.505 3.055 0.590) 3.456 2.352 ( -1.701 -2.813 -0.987) 3.432 2.352 ( -3.286 -0.067 0.987) 3.432 2.436 ( -1.441 -2.560 -2.348) 3.761 2.436 ( -2.937 0.032 2.348) 3.761 2.622 ( 0.533 -4.467 0.514) 4.528 2.622 ( -3.602 2.695 -0.514) 4.528 2.739 ( 5.057 -0.692 -1.285) 5.263 2.739 ( 1.929 4.725 1.285) 5.263 2.999 ( 3.067 1.065 -1.779) 3.702 2.999 ( 2.456 2.124 1.779) 3.702 3.104 ( 0.441 -2.818 -2.811) 4.005 3.104 ( -2.220 1.790 2.811) 4.005 3.638 ( 0.257 -0.022 -5.714) 5.720 3.638 ( 0.110 0.234 5.714) 5.720 3.698 ( 2.355 -1.053 -3.175) 4.091 3.698 ( 0.265 2.566 3.175) 4.091 3.833 ( 2.326 1.247 -0.630) 2.714 3.833 ( 2.243 1.391 0.630) 2.714 4.179 ( -1.761 -1.132 -3.193) 3.818 4.179 ( -1.860 -0.959 3.193) 3.818 4.266 ( -2.868 -1.824 -5.294) 6.291 4.266 ( -3.014 -1.572 5.294) 6.291 4.338 ( 1.438 -0.985 -2.373) 2.944 4.338 ( -0.134 1.738 2.373) 2.944 4.393 ( -2.429 0.863 -1.459) 2.963 4.393 ( -0.467 -2.536 1.459) 2.963 4.447 ( -2.741 -2.121 -0.978) 3.601 4.447 ( -3.207 -1.313 0.978) 3.601 4.539 ( 1.771 -2.069 -2.069) 3.421 4.539 ( -0.906 2.569 2.069) 3.421 4.631 ( 0.100 -0.937 -0.335) 1.000 4.631 ( -0.762 0.555 0.335) 1.000 4.824 ( -1.403 0.755 -3.353) 3.712 4.824 ( -0.048 -1.592 3.353) 3.712 5.394 ( 3.066 -0.568 -1.411) 3.423 5.394 ( 1.041 2.940 1.411) 3.423 7.101 ( 4.679 2.819 -5.881) 8.027 7.101 ( 4.781 2.643 5.881) 8.027 7.299 ( 6.141 2.958 -5.293) 8.630 7.299 ( 5.633 3.839 5.293) 8.630 8.117 ( -11.862 -6.701 -2.166) 13.795 8.117 ( -11.734 -6.922 2.166) 13.795 ======================= Grid point 152 (29/35) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 1.485 -0.411 -0.657) 1.675 0.627 ( 0.387 1.492 0.657) 1.675 0.803 ( 4.489 0.134 -3.745) 5.848 0.803 ( 2.361 3.821 3.745) 5.848 0.996 ( 2.915 2.125 -3.258) 4.861 0.996 ( 3.298 1.462 3.258) 4.861 1.233 ( -1.394 -2.850 -5.221) 6.110 1.233 ( -3.165 0.218 5.221) 6.110 1.404 ( -0.379 -3.762 -2.628) 4.605 1.404 ( -3.448 1.553 2.628) 4.605 1.528 ( -2.780 0.543 -4.828) 5.598 1.528 ( -0.920 -2.680 4.828) 5.598 1.824 ( 6.025 -2.387 -4.956) 8.158 1.824 ( 0.945 6.411 4.956) 8.158 1.897 ( -1.937 -4.026 -2.110) 4.941 1.897 ( -4.455 0.335 2.110) 4.941 2.145 ( 2.101 -3.160 -0.183) 3.799 2.145 ( -1.686 3.399 0.183) 3.799 2.320 ( 0.335 -2.122 -0.951) 2.349 2.320 ( -1.671 1.351 0.951) 2.349 2.394 ( -1.319 -0.610 -4.121) 4.369 2.394 ( -1.188 -0.837 4.121) 4.369 2.595 ( 1.372 -4.056 0.476) 4.308 2.595 ( -2.827 3.216 -0.476) 4.308 2.827 ( 5.227 -0.132 -1.812) 5.534 2.827 ( 2.500 4.593 1.812) 5.534 2.999 ( -0.334 -4.550 -2.254) 5.088 2.999 ( -4.107 1.986 2.254) 5.088 3.127 ( 2.409 0.958 -0.050) 2.593 3.127 ( 2.034 1.608 0.050) 2.593 3.649 ( 0.962 0.161 -6.362) 6.436 3.649 ( 0.620 0.753 6.362) 6.436 3.709 ( 1.010 -2.441 -2.066) 3.354 3.709 ( -1.609 2.095 2.066) 3.354 3.901 ( 3.274 1.851 -1.385) 4.008 3.901 ( 3.240 1.910 1.385) 4.008 4.135 ( -1.831 -1.533 -5.381) 5.887 4.135 ( -2.243 -0.819 5.381) 5.887 4.183 ( -3.172 -2.250 -2.960) 4.887 4.183 ( -3.534 -1.623 2.960) 4.887 4.320 ( -0.997 -1.315 -1.573) 2.280 4.320 ( -1.638 -0.206 1.573) 2.280 4.378 ( 0.469 -2.212 -1.413) 2.666 4.378 ( -1.681 1.512 1.413) 2.666 4.423 ( 0.414 -0.419 -1.625) 1.729 4.423 ( -0.156 0.568 1.625) 1.729 4.549 ( 1.597 -1.347 -2.834) 3.521 4.549 ( -0.368 2.057 2.834) 3.521 4.634 ( 0.488 0.042 -0.063) 0.494 4.634 ( 0.281 0.401 0.063) 0.494 4.804 ( -1.153 -0.036 -3.453) 3.640 4.804 ( -0.607 -0.980 3.453) 3.640 5.432 ( 1.684 -0.310 -0.790) 1.885 5.432 ( 0.573 1.613 0.790) 1.885 7.196 ( 2.788 2.247 -7.419) 8.237 7.196 ( 3.340 1.291 7.419) 8.237 7.366 ( 0.554 0.136 -5.920) 5.948 7.366 ( 0.395 0.411 5.920) 5.948 7.916 ( -5.092 -3.468 -5.276) 8.111 7.916 ( -5.549 -2.676 5.276) 8.111 ======================= Grid point 154 (30/35) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.500 -0.866 -0.304) 1.045 0.636 ( -0.500 0.866 0.304) 1.045 0.841 ( -0.379 0.656 -0.936) 1.204 0.841 ( 0.379 -0.656 0.936) 1.204 1.049 ( 1.938 -3.357 -0.168) 3.880 1.049 ( -1.938 3.357 0.168) 3.880 1.189 ( -0.977 1.692 -2.462) 3.143 1.189 ( 0.977 -1.692 2.462) 3.143 1.382 ( 0.883 -1.530 -5.404) 5.685 1.382 ( -0.883 1.530 5.404) 5.685 1.514 ( -0.930 1.611 -4.876) 5.219 1.514 ( 0.930 -1.611 4.876) 5.219 1.801 ( -1.004 1.739 -1.835) 2.720 1.801 ( 1.004 -1.739 1.835) 2.720 1.916 ( -0.072 0.125 -2.031) 2.037 1.916 ( 0.072 -0.125 2.031) 2.037 2.150 ( 1.509 -2.614 0.394) 3.044 2.150 ( -1.509 2.614 -0.394) 3.044 2.312 ( 0.217 -0.375 -1.847) 1.897 2.312 ( -0.217 0.375 1.847) 1.897 2.381 ( -0.392 0.680 -4.499) 4.567 2.381 ( 0.392 -0.680 4.499) 4.567 2.587 ( 2.346 -4.064 0.775) 4.756 2.587 ( -2.346 4.064 -0.775) 4.756 2.893 ( 0.905 -1.567 0.148) 1.816 2.893 ( -0.905 1.567 -0.148) 1.816 2.950 ( 1.854 -3.211 -5.014) 6.236 2.950 ( -1.854 3.211 5.014) 6.236 3.159 ( 0.692 -1.199 -0.040) 1.385 3.159 ( -0.692 1.199 0.040) 1.385 3.664 ( -0.127 0.220 -6.183) 6.188 3.664 ( 0.127 -0.220 6.183) 6.188 3.698 ( 1.090 -1.888 -1.859) 2.865 3.698 ( -1.090 1.888 1.859) 2.865 3.950 ( 0.094 -0.163 -2.504) 2.511 3.950 ( -0.094 0.163 2.504) 2.511 4.101 ( 0.529 -0.916 -3.041) 3.220 4.101 ( -0.529 0.916 3.041) 3.220 4.142 ( -0.110 0.190 -0.922) 0.948 4.142 ( 0.110 -0.190 0.922) 0.948 4.304 ( 0.156 -0.271 -0.802) 0.861 4.304 ( -0.156 0.271 0.802) 0.861 4.367 ( 0.381 -0.659 -2.363) 2.483 4.367 ( -0.381 0.659 2.363) 2.483 4.426 ( 0.546 -0.946 -1.560) 1.905 4.426 ( -0.546 0.946 1.560) 1.905 4.560 ( 0.618 -1.070 -3.059) 3.299 4.560 ( -0.618 1.070 3.059) 3.299 4.640 ( 1.000 -1.732 0.276) 2.019 4.640 ( -1.000 1.732 -0.276) 2.019 4.792 ( -0.104 0.180 -3.868) 3.874 4.792 ( 0.104 -0.180 3.868) 3.874 5.445 ( 0.248 -0.430 -0.699) 0.857 5.445 ( -0.248 0.430 0.699) 0.857 7.231 ( -0.685 1.187 -7.691) 7.812 7.231 ( 0.685 -1.187 7.691) 7.812 7.364 ( 0.505 -0.875 -6.624) 6.701 7.364 ( -0.505 0.875 6.624) 6.701 7.860 ( 0.356 -0.617 -6.870) 6.906 7.860 ( -0.356 0.617 6.870) 6.906 ======================= Grid point 166 (31/35) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.911 3.310 1.508) 4.108 0.573 ( 0.729 1.263 -5.844) 6.023 0.628 ( 3.101 5.372 -5.763) 8.467 0.738 ( 4.042 7.001 8.328) 11.606 0.891 ( 1.358 2.352 -2.824) 3.917 0.930 ( 1.293 2.239 3.114) 4.047 1.234 ( -1.438 -2.491 -4.495) 5.337 1.313 ( -0.308 -0.533 4.967) 5.005 1.399 ( 1.664 2.881 1.258) 3.557 1.435 ( 0.104 0.179 -1.999) 2.010 1.579 ( 2.849 4.935 -9.450) 11.035 1.604 ( 0.158 0.273 8.457) 8.463 1.701 ( -0.754 -1.306 3.851) 4.135 1.751 ( -3.462 -5.996 -2.601) 7.396 2.017 ( -1.439 -2.493 1.213) 3.123 2.051 ( -2.904 -5.031 -0.879) 5.875 2.083 ( 0.316 0.547 0.766) 0.993 2.174 ( 0.782 1.354 -0.962) 1.836 2.349 ( -2.477 -4.290 -0.946) 5.043 2.379 ( -1.637 -2.836 0.320) 3.290 2.443 ( -0.938 -1.624 -1.528) 2.419 2.490 ( -0.366 -0.634 1.967) 2.099 2.579 ( -1.870 -3.240 2.043) 4.262 2.628 ( -1.879 -3.255 0.505) 3.792 2.724 ( 2.228 3.860 -0.505) 4.485 2.744 ( 1.999 3.463 -0.737) 4.066 2.976 ( 2.574 4.458 -4.063) 6.558 2.994 ( 2.531 4.384 1.385) 5.249 3.076 ( -1.809 -3.132 -3.026) 4.716 3.136 ( -0.326 -0.565 3.885) 3.940 3.641 ( 0.311 0.539 5.323) 5.360 3.646 ( 0.319 0.552 -3.763) 3.816 3.661 ( 0.163 0.282 -2.848) 2.867 3.714 ( 1.814 3.141 2.354) 4.324 3.818 ( 0.860 1.490 -0.176) 1.729 3.821 ( 1.001 1.734 0.551) 2.077 4.183 ( -1.318 -2.283 1.438) 3.003 4.186 ( -1.299 -2.250 -3.000) 3.969 4.280 ( -1.140 -1.974 -4.165) 4.748 4.282 ( -1.261 -2.184 6.364) 6.845 4.318 ( 0.714 1.237 -2.171) 2.599 4.352 ( 1.453 2.516 0.604) 2.968 4.388 ( -1.536 -2.661 2.457) 3.934 4.432 ( -1.124 -1.946 0.375) 2.278 4.451 ( -2.018 -3.496 -2.545) 4.772 4.495 ( -0.633 -1.096 -1.354) 1.853 4.500 ( -1.975 -3.420 -0.709) 4.013 4.572 ( 1.489 2.579 1.932) 3.550 4.611 ( -0.749 -1.297 -0.388) 1.547 4.647 ( -0.570 -0.987 -0.103) 1.144 4.806 ( -0.860 -1.490 3.530) 3.927 4.845 ( 0.051 0.088 -3.065) 3.066 5.353 ( 0.638 1.104 -2.300) 2.630 5.402 ( 1.293 2.240 1.193) 2.849 7.079 ( 2.935 5.084 -2.778) 6.494 7.079 ( 3.273 5.669 2.890) 7.156 7.243 ( 3.879 6.719 -4.075) 8.763 7.265 ( 4.432 7.677 3.836) 9.659 8.188 ( -7.531 -13.043 2.508) 15.268 8.196 ( -7.393 -12.805 -1.800) 14.895 ======================= Grid point 168 (32/35) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 1.205 1.409 -2.181) 2.862 0.630 ( 1.634 2.403 -0.262) 2.918 0.750 ( 4.296 4.819 -5.905) 8.749 0.855 ( -0.017 8.693 5.091) 10.074 0.954 ( 1.239 0.181 3.034) 3.282 0.968 ( 4.497 2.561 -2.233) 5.636 1.207 ( 0.731 -1.895 -4.393) 4.839 1.290 ( -2.319 -0.221 4.921) 5.445 1.381 ( -2.627 -4.856 -2.612) 6.108 1.453 ( 0.331 1.983 2.384) 3.118 1.518 ( -1.628 -3.388 4.064) 5.536 1.599 ( -6.155 -3.649 -1.939) 7.413 1.688 ( 5.458 0.016 -5.272) 7.588 1.810 ( 4.480 3.646 4.259) 7.177 1.914 ( -4.961 -4.824 -0.909) 6.979 1.969 ( -2.348 -3.073 1.072) 4.014 2.104 ( 0.551 1.680 0.292) 1.792 2.187 ( 0.302 0.671 0.189) 0.759 2.293 ( -0.365 -1.889 -1.363) 2.358 2.346 ( -0.229 -0.300 0.931) 1.005 2.412 ( -1.453 -0.270 -3.549) 3.845 2.445 ( -3.919 0.117 2.702) 4.761 2.522 ( -0.245 -4.027 1.610) 4.344 2.594 ( 2.439 -5.012 0.541) 5.600 2.794 ( 0.827 5.557 -1.645) 5.854 2.838 ( 3.196 4.402 -0.802) 5.499 2.971 ( -1.520 -3.857 -1.159) 4.304 3.078 ( -0.641 0.993 1.836) 2.184 3.082 ( 1.672 5.022 -1.130) 5.412 3.134 ( 1.839 1.534 0.237) 2.407 3.647 ( -0.146 0.994 -1.412) 1.733 3.658 ( 0.074 1.541 3.842) 4.140 3.677 ( 1.246 -0.453 -3.345) 3.598 3.765 ( -0.586 3.739 2.006) 4.283 3.865 ( 2.691 1.800 0.577) 3.288 3.871 ( 2.449 2.346 0.459) 3.422 4.128 ( -1.670 -3.264 -1.477) 3.953 4.141 ( -0.697 -3.111 0.102) 3.189 4.206 ( -2.976 -3.833 -2.572) 5.492 4.212 ( -2.722 -3.616 4.062) 6.082 4.330 ( -1.425 -0.958 -1.181) 2.084 4.347 ( 0.369 -1.166 -0.484) 1.315 4.360 ( -1.626 0.628 1.047) 2.033 4.411 ( -0.662 -0.105 1.764) 1.887 4.431 ( -1.289 0.017 -2.321) 2.655 4.454 ( 0.236 2.533 -0.376) 2.571 4.494 ( 1.066 -1.918 -2.617) 3.415 4.580 ( -1.522 0.956 0.902) 2.011 4.624 ( 0.040 -1.040 0.518) 1.163 4.636 ( 1.674 1.893 0.135) 2.531 4.779 ( 0.049 -2.287 2.600) 3.463 4.834 ( -1.221 -0.282 -1.795) 2.189 5.383 ( 2.055 -0.593 -1.034) 2.376 5.428 ( 0.458 -0.021 0.862) 0.976 7.183 ( 2.467 4.979 -0.338) 5.567 7.200 ( 2.710 6.656 0.618) 7.213 7.338 ( 2.629 1.154 -2.928) 4.101 7.362 ( 1.317 1.564 1.223) 2.382 7.955 ( -6.069 -8.232 -1.329) 10.313 7.963 ( -6.079 -8.189 2.803) 10.577 ======================= Grid point 170 (33/35) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.204 0.895 -0.993) 1.353 0.656 ( -0.289 1.084 -1.156) 1.611 0.848 ( 1.465 4.260 -0.953) 4.604 0.902 ( -3.124 5.553 0.744) 6.415 0.977 ( 2.503 -1.648 -0.933) 3.138 1.080 ( 2.883 4.194 0.307) 5.099 1.187 ( -2.029 -1.281 0.132) 2.403 1.240 ( -2.222 1.101 -1.765) 3.044 1.341 ( 2.084 -1.822 -3.742) 4.654 1.422 ( -2.915 0.149 4.886) 5.692 1.476 ( -0.226 -3.405 4.536) 5.677 1.522 ( -0.185 -1.964 -1.719) 2.616 1.739 ( 3.021 -3.600 -0.614) 4.740 1.808 ( -1.850 -3.795 -0.628) 4.269 1.881 ( 2.346 -1.727 2.612) 3.912 1.904 ( -0.697 -1.590 -1.914) 2.584 2.131 ( -0.038 1.783 0.927) 2.010 2.203 ( -0.439 1.813 -0.192) 1.875 2.300 ( 1.338 1.310 0.181) 1.881 2.343 ( -1.715 0.722 0.803) 2.026 2.379 ( -1.216 -0.375 2.382) 2.701 2.403 ( -1.095 0.814 -4.620) 4.818 2.495 ( 1.880 -4.492 0.703) 4.920 2.594 ( 2.351 -3.871 -0.918) 4.621 2.852 ( 1.285 1.635 0.345) 2.108 2.917 ( -1.119 0.427 1.339) 1.796 2.926 ( 1.683 2.070 -2.669) 3.774 3.031 ( -3.656 0.863 4.004) 5.490 3.155 ( 0.880 3.269 -1.453) 3.684 3.189 ( 0.332 2.896 -1.719) 3.384 3.662 ( 0.414 0.964 2.693) 2.890 3.673 ( -0.006 0.841 -1.770) 1.960 3.688 ( -0.158 1.138 -1.439) 1.842 3.765 ( -2.891 3.364 1.260) 4.611 3.931 ( 2.421 1.132 -0.510) 2.721 3.938 ( 2.167 1.507 2.309) 3.507 4.073 ( -0.273 -3.664 -2.121) 4.242 4.102 ( -0.134 -2.081 2.946) 3.609 4.130 ( -1.230 -2.843 -2.702) 4.111 4.140 ( -1.391 -2.918 0.876) 3.349 4.307 ( -0.024 0.211 0.305) 0.372 4.327 ( -1.614 0.891 1.613) 2.450 4.363 ( 0.139 0.552 -2.918) 2.973 4.384 ( -1.634 -0.572 1.343) 2.192 4.418 ( 0.304 -0.474 -1.448) 1.554 4.478 ( -2.092 3.696 -0.188) 4.251 4.503 ( 2.599 -2.759 -2.215) 4.390 4.569 ( -0.605 0.528 1.674) 1.856 4.625 ( 0.537 -0.046 0.040) 0.540 4.675 ( -0.120 2.215 0.130) 2.222 4.771 ( 1.463 -1.265 1.263) 2.310 4.801 ( -1.558 -1.159 -0.754) 2.083 5.405 ( 2.084 -2.148 -0.309) 3.008 5.425 ( 0.812 -2.236 0.940) 2.558 7.238 ( -0.255 2.334 3.872) 4.528 7.280 ( -0.462 4.943 -6.928) 8.523 7.357 ( -0.586 -0.231 -6.640) 6.670 7.386 ( 0.156 2.597 8.004) 8.417 7.829 ( -0.704 -5.156 -4.752) 7.047 7.847 ( -0.492 -4.409 6.010) 7.470 ======================= Grid point 184 (34/35) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.663 1.149 -1.337) 1.884 0.663 ( 0.392 0.679 -1.936) 2.088 0.860 ( 3.365 5.828 -2.363) 7.133 0.944 ( -0.468 -0.811 -0.226) 0.963 1.021 ( 3.048 5.280 5.727) 8.365 1.032 ( 2.504 4.336 -4.513) 6.741 1.210 ( 1.188 2.058 -2.212) 3.247 1.241 ( -1.747 -3.025 1.608) 3.845 1.322 ( -0.451 -0.782 -3.517) 3.631 1.457 ( -1.670 -2.893 2.504) 4.175 1.467 ( -1.266 -2.193 5.033) 5.634 1.498 ( -2.745 -4.754 1.791) 5.775 1.684 ( 0.175 0.303 -1.601) 1.639 1.823 ( -0.529 -0.916 -1.472) 1.813 1.824 ( -2.057 -3.563 1.010) 4.237 1.902 ( -2.188 -3.789 -1.717) 4.700 2.176 ( -0.070 -0.121 1.951) 1.956 2.180 ( 1.636 2.834 1.149) 3.468 2.302 ( 1.329 2.302 0.048) 2.658 2.349 ( 0.360 0.624 0.717) 1.016 2.414 ( 0.126 0.219 -4.605) 4.612 2.416 ( -1.462 -2.532 3.577) 4.620 2.486 ( -0.860 -1.490 -1.116) 2.051 2.493 ( -1.633 -2.829 -1.347) 3.533 2.864 ( -0.371 -0.643 1.283) 1.482 2.912 ( 1.973 3.417 -4.752) 6.177 2.935 ( 1.267 2.194 3.840) 4.600 3.069 ( -1.057 -1.832 4.404) 4.885 3.178 ( 2.264 3.921 -1.579) 4.795 3.191 ( 2.040 3.534 -3.370) 5.292 3.666 ( 0.405 0.701 5.669) 5.727 3.675 ( 0.318 0.551 -5.349) 5.387 3.705 ( 1.527 2.644 -0.354) 3.074 3.819 ( 0.470 0.814 0.316) 0.992 3.907 ( 1.498 2.594 0.865) 3.118 3.923 ( 1.525 2.642 1.828) 3.556 4.063 ( -1.875 -3.248 -4.992) 6.244 4.079 ( -1.192 -2.064 5.224) 5.743 4.126 ( -2.260 -3.914 -1.431) 4.741 4.137 ( -2.031 -3.518 0.962) 4.174 4.306 ( -0.004 -0.007 0.450) 0.450 4.354 ( 0.307 0.531 -0.923) 1.109 4.370 ( 0.097 0.169 0.365) 0.414 4.397 ( -0.442 -0.766 1.426) 1.678 4.417 ( -0.905 -1.568 -2.857) 3.383 4.442 ( -0.840 -1.456 -2.237) 2.798 4.538 ( 1.798 3.114 0.164) 3.600 4.597 ( -0.513 -0.888 0.446) 1.118 4.597 ( 0.606 1.049 -0.382) 1.270 4.690 ( 1.585 2.746 0.165) 3.175 4.740 ( -0.841 -1.456 1.843) 2.495 4.812 ( -1.110 -1.923 -0.761) 2.348 5.369 ( -0.383 -0.664 -0.224) 0.799 5.401 ( -1.181 -2.046 1.073) 2.594 7.257 ( 0.954 1.652 0.665) 2.020 7.308 ( 0.742 1.285 -2.061) 2.540 7.376 ( 2.098 3.634 -9.805) 10.665 7.395 ( 2.478 4.292 7.920) 9.343 7.813 ( -3.690 -6.392 3.684) 8.249 7.813 ( -3.445 -5.967 -0.941) 6.954 ======================= Grid point 186 (35/35) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.431 0.746 -1.593) 1.811 0.664 ( 0.084 -0.145 -2.064) 2.070 0.933 ( 0.622 -1.076 -1.880) 2.254 0.951 ( -2.564 4.442 1.754) 5.421 1.019 ( -2.733 4.734 -0.622) 5.502 1.107 ( 1.437 -2.489 1.907) 3.449 1.206 ( -2.168 3.755 -1.406) 4.559 1.278 ( -0.291 0.505 -6.639) 6.665 1.321 ( 0.293 -0.508 -5.472) 5.503 1.382 ( 2.247 -3.892 3.720) 5.834 1.430 ( -0.114 0.198 7.362) 7.366 1.456 ( 1.752 -3.035 3.974) 5.299 1.720 ( -0.146 0.252 4.777) 4.786 1.756 ( -0.013 0.023 -2.660) 2.660 1.817 ( 2.314 -4.008 1.165) 4.773 1.854 ( 1.155 -2.001 -6.118) 6.539 2.171 ( -1.187 2.055 2.715) 3.606 2.210 ( 0.547 -0.948 1.191) 1.618 2.351 ( -0.369 0.640 2.047) 2.176 2.352 ( -1.066 1.846 1.872) 2.837 2.374 ( 0.103 -0.179 2.695) 2.703 2.419 ( -0.379 0.656 -4.286) 4.352 2.443 ( 0.205 -0.355 -4.175) 4.195 2.494 ( 2.756 -4.773 -4.015) 6.819 2.848 ( 0.232 -0.403 5.408) 5.428 2.948 ( -0.981 1.699 -4.722) 5.113 2.984 ( -1.159 2.008 2.951) 3.752 3.032 ( 0.345 -0.598 4.381) 4.435 3.222 ( -1.370 2.373 -2.950) 4.026 3.232 ( -0.656 1.137 -2.615) 2.927 3.674 ( -0.141 0.244 7.049) 7.055 3.682 ( -0.184 0.318 -5.983) 5.994 3.745 ( -2.019 3.497 -1.169) 4.204 3.811 ( -0.092 0.159 -0.088) 0.204 3.946 ( -0.174 0.302 0.547) 0.649 3.954 ( -0.024 0.042 3.671) 3.672 4.026 ( 0.072 -0.124 -1.083) 1.092 4.061 ( 1.182 -2.048 0.291) 2.382 4.076 ( 1.203 -2.083 -2.794) 3.687 4.094 ( 0.574 -0.995 1.670) 2.026 4.325 ( -0.619 1.072 1.575) 2.003 4.349 ( -0.380 0.658 3.013) 3.107 4.372 ( -0.289 0.501 -0.560) 0.805 4.379 ( -0.350 0.606 -2.815) 2.901 4.399 ( 0.654 -1.133 -1.398) 1.914 4.429 ( 1.888 -3.270 -2.168) 4.354 4.564 ( -1.973 3.417 0.265) 3.954 4.585 ( -0.421 0.729 -0.057) 0.844 4.625 ( 0.225 -0.389 -0.151) 0.474 4.706 ( -0.865 1.498 0.694) 1.864 4.751 ( 1.145 -1.982 -1.714) 2.860 4.771 ( 0.326 -0.564 1.591) 1.719 5.364 ( 0.820 -1.421 0.310) 1.670 5.374 ( 1.134 -1.963 1.074) 2.509 7.269 ( -0.588 1.018 0.256) 1.203 7.300 ( 0.719 -1.246 -2.823) 3.168 7.426 ( -2.613 4.525 -12.750) 13.780 7.473 ( -2.581 4.471 12.501) 13.525 7.730 ( 2.086 -3.613 -1.712) 4.510 7.749 ( 2.683 -4.646 3.722) 6.530 =================== 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 3/15360 10.0 35.394 35.394 37.636 0.000 -0.000 -0.000 3/15360 20.0 9.927 9.927 10.482 0.000 -0.000 -0.000 3/15360 30.0 4.911 4.911 5.211 0.000 -0.000 -0.000 3/15360 40.0 2.971 2.971 3.167 0.000 -0.000 -0.000 3/15360 50.0 2.042 2.042 2.190 0.000 -0.000 -0.000 3/15360 60.0 1.535 1.535 1.656 0.000 -0.000 -0.000 3/15360 70.0 1.228 1.228 1.333 0.000 -0.000 -0.000 3/15360 80.0 1.026 1.026 1.119 0.000 -0.000 -0.000 3/15360 90.0 0.884 0.884 0.968 0.000 -0.000 -0.000 3/15360 100.0 0.779 0.779 0.856 0.000 -0.000 -0.000 3/15360 110.0 0.698 0.698 0.768 0.000 -0.000 -0.000 3/15360 120.0 0.633 0.633 0.699 0.000 -0.000 -0.000 3/15360 130.0 0.580 0.580 0.641 0.000 -0.000 -0.000 3/15360 140.0 0.536 0.536 0.593 0.000 -0.000 -0.000 3/15360 150.0 0.498 0.498 0.552 0.000 -0.000 -0.000 3/15360 160.0 0.465 0.465 0.516 0.000 -0.000 -0.000 3/15360 170.0 0.437 0.437 0.485 0.000 -0.000 -0.000 3/15360 180.0 0.412 0.412 0.458 0.000 -0.000 -0.000 3/15360 190.0 0.390 0.390 0.433 0.000 -0.000 -0.000 3/15360 200.0 0.370 0.370 0.412 0.000 -0.000 -0.000 3/15360 210.0 0.352 0.352 0.392 0.000 -0.000 -0.000 3/15360 220.0 0.336 0.336 0.374 0.000 -0.000 -0.000 3/15360 230.0 0.321 0.321 0.358 0.000 -0.000 -0.000 3/15360 240.0 0.308 0.308 0.343 0.000 -0.000 -0.000 3/15360 250.0 0.295 0.295 0.329 0.000 -0.000 -0.000 3/15360 260.0 0.284 0.284 0.316 0.000 -0.000 -0.000 3/15360 270.0 0.273 0.273 0.305 0.000 -0.000 -0.000 3/15360 280.0 0.264 0.264 0.294 0.000 -0.000 -0.000 3/15360 290.0 0.254 0.254 0.284 0.000 -0.000 -0.000 3/15360 300.0 0.246 0.246 0.274 0.000 -0.000 -0.000 3/15360 310.0 0.238 0.238 0.265 0.000 -0.000 -0.000 3/15360 320.0 0.230 0.230 0.257 0.000 -0.000 -0.000 3/15360 330.0 0.223 0.223 0.249 0.000 -0.000 -0.000 3/15360 340.0 0.217 0.217 0.242 0.000 -0.000 -0.000 3/15360 350.0 0.211 0.211 0.235 0.000 -0.000 -0.000 3/15360 360.0 0.205 0.205 0.229 0.000 -0.000 -0.000 3/15360 370.0 0.199 0.199 0.222 0.000 -0.000 -0.000 3/15360 380.0 0.194 0.194 0.217 0.000 -0.000 -0.000 3/15360 390.0 0.189 0.189 0.211 0.000 -0.000 -0.000 3/15360 400.0 0.184 0.184 0.206 0.000 -0.000 -0.000 3/15360 410.0 0.180 0.180 0.201 0.000 -0.000 -0.000 3/15360 420.0 0.176 0.176 0.196 0.000 -0.000 -0.000 3/15360 430.0 0.171 0.171 0.191 0.000 -0.000 -0.000 3/15360 440.0 0.168 0.168 0.187 0.000 -0.000 -0.000 3/15360 450.0 0.164 0.164 0.183 0.000 -0.000 -0.000 3/15360 460.0 0.160 0.160 0.179 0.000 -0.000 -0.000 3/15360 470.0 0.157 0.157 0.175 0.000 -0.000 -0.000 3/15360 480.0 0.154 0.154 0.172 0.000 -0.000 -0.000 3/15360 490.0 0.151 0.151 0.168 0.000 -0.000 -0.000 3/15360 500.0 0.147 0.147 0.165 0.000 -0.000 -0.000 3/15360 510.0 0.145 0.145 0.161 0.000 -0.000 -0.000 3/15360 520.0 0.142 0.142 0.158 0.000 -0.000 -0.000 3/15360 530.0 0.139 0.139 0.155 0.000 -0.000 -0.000 3/15360 540.0 0.137 0.137 0.153 0.000 -0.000 -0.000 3/15360 550.0 0.134 0.134 0.150 0.000 -0.000 -0.000 3/15360 560.0 0.132 0.132 0.147 0.000 -0.000 -0.000 3/15360 570.0 0.129 0.129 0.144 0.000 -0.000 -0.000 3/15360 580.0 0.127 0.127 0.142 0.000 -0.000 -0.000 3/15360 590.0 0.125 0.125 0.140 0.000 -0.000 -0.000 3/15360 600.0 0.123 0.123 0.137 0.000 -0.000 -0.000 3/15360 610.0 0.121 0.121 0.135 0.000 -0.000 -0.000 3/15360 620.0 0.119 0.119 0.133 0.000 -0.000 -0.000 3/15360 630.0 0.117 0.117 0.131 0.000 -0.000 -0.000 3/15360 640.0 0.115 0.115 0.129 0.000 -0.000 -0.000 3/15360 650.0 0.113 0.113 0.127 0.000 -0.000 -0.000 3/15360 660.0 0.112 0.112 0.125 0.000 -0.000 -0.000 3/15360 670.0 0.110 0.110 0.123 0.000 -0.000 -0.000 3/15360 680.0 0.108 0.108 0.121 0.000 -0.000 -0.000 3/15360 690.0 0.107 0.107 0.119 0.000 -0.000 -0.000 3/15360 700.0 0.105 0.105 0.118 0.000 -0.000 -0.000 3/15360 710.0 0.104 0.104 0.116 0.000 -0.000 -0.000 3/15360 720.0 0.102 0.102 0.114 0.000 -0.000 -0.000 3/15360 730.0 0.101 0.101 0.113 0.000 -0.000 -0.000 3/15360 740.0 0.100 0.100 0.111 0.000 -0.000 -0.000 3/15360 750.0 0.098 0.098 0.110 0.000 -0.000 -0.000 3/15360 760.0 0.097 0.097 0.108 0.000 -0.000 -0.000 3/15360 770.0 0.096 0.096 0.107 0.000 -0.000 -0.000 3/15360 780.0 0.095 0.095 0.106 0.000 -0.000 -0.000 3/15360 790.0 0.093 0.093 0.104 0.000 -0.000 -0.000 3/15360 800.0 0.092 0.092 0.103 0.000 -0.000 -0.000 3/15360 810.0 0.091 0.091 0.102 0.000 -0.000 -0.000 3/15360 820.0 0.090 0.090 0.100 0.000 -0.000 -0.000 3/15360 830.0 0.089 0.089 0.099 0.000 -0.000 -0.000 3/15360 840.0 0.088 0.088 0.098 0.000 -0.000 -0.000 3/15360 850.0 0.087 0.087 0.097 0.000 -0.000 -0.000 3/15360 860.0 0.086 0.086 0.096 0.000 -0.000 -0.000 3/15360 870.0 0.085 0.085 0.095 0.000 -0.000 -0.000 3/15360 880.0 0.084 0.084 0.094 0.000 -0.000 -0.000 3/15360 890.0 0.083 0.083 0.093 0.000 -0.000 -0.000 3/15360 900.0 0.082 0.082 0.092 0.000 -0.000 -0.000 3/15360 910.0 0.081 0.081 0.091 0.000 -0.000 -0.000 3/15360 920.0 0.080 0.080 0.090 0.000 -0.000 -0.000 3/15360 930.0 0.079 0.079 0.089 0.000 -0.000 -0.000 3/15360 940.0 0.078 0.078 0.088 0.000 -0.000 -0.000 3/15360 950.0 0.078 0.078 0.087 0.000 -0.000 -0.000 3/15360 960.0 0.077 0.077 0.086 0.000 -0.000 -0.000 3/15360 970.0 0.076 0.076 0.085 0.000 -0.000 -0.000 3/15360 980.0 0.075 0.075 0.084 0.000 -0.000 -0.000 3/15360 990.0 0.075 0.075 0.083 0.000 -0.000 -0.000 3/15360 1000.0 0.074 0.074 0.082 0.000 -0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m884.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:08:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|