----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:48]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.877039800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.877039800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.877039800000000 Atomic positions (fractional): *1 O 0.91213813677182 0.58786186322818 0.41213813677182 15.999 2 O 0.58786186322818 0.41213813677182 0.91213813677182 15.999 3 O 0.41213813677182 0.91213813677182 0.58786186322818 15.999 4 O 0.08786186322818 0.08786186322818 0.08786186322818 15.999 5 O 0.91213813677182 0.91213813677182 0.91213813677182 15.999 6 O 0.58786186322818 0.08786186322818 0.41213813677182 15.999 7 O 0.41213813677182 0.58786186322818 0.08786186322818 15.999 8 O 0.08786186322818 0.41213813677182 0.58786186322818 15.999 *9 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 12 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.877039800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.877039800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.877039800000000 Atomic positions (fractional): *1 O 0.91213813677182 0.58786186322818 0.41213813677182 15.999 > 1 2 O 0.58786186322818 0.41213813677182 0.91213813677182 15.999 > 2 3 O 0.41213813677182 0.91213813677182 0.58786186322818 15.999 > 3 4 O 0.08786186322818 0.08786186322818 0.08786186322818 15.999 > 4 5 O 0.91213813677182 0.91213813677182 0.91213813677182 15.999 > 5 6 O 0.58786186322818 0.08786186322818 0.41213813677182 15.999 > 6 7 O 0.41213813677182 0.58786186322818 0.08786186322818 15.999 > 7 8 O 0.08786186322818 0.41213813677182 0.58786186322818 15.999 > 8 *9 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 9 10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 11 12 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.754079600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.754079600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.754079600000001 Atomic positions (fractional): *1 O 0.45606906838591 0.29393093161409 0.20606906838591 15.999 > 1 2 O 0.95606906838591 0.29393093161409 0.20606906838591 15.999 > 1 3 O 0.45606906838591 0.79393093161409 0.20606906838591 15.999 > 1 4 O 0.95606906838591 0.79393093161409 0.20606906838591 15.999 > 1 5 O 0.45606906838591 0.29393093161409 0.70606906838591 15.999 > 1 6 O 0.95606906838591 0.29393093161409 0.70606906838591 15.999 > 1 7 O 0.45606906838591 0.79393093161409 0.70606906838591 15.999 > 1 8 O 0.95606906838591 0.79393093161409 0.70606906838591 15.999 > 1 9 O 0.29393093161409 0.20606906838591 0.45606906838591 15.999 > 2 10 O 0.79393093161409 0.20606906838591 0.45606906838591 15.999 > 2 11 O 0.29393093161409 0.70606906838591 0.45606906838591 15.999 > 2 12 O 0.79393093161409 0.70606906838591 0.45606906838591 15.999 > 2 13 O 0.29393093161409 0.20606906838591 0.95606906838591 15.999 > 2 14 O 0.79393093161409 0.20606906838591 0.95606906838591 15.999 > 2 15 O 0.29393093161409 0.70606906838591 0.95606906838591 15.999 > 2 16 O 0.79393093161409 0.70606906838591 0.95606906838591 15.999 > 2 17 O 0.20606906838591 0.45606906838591 0.29393093161409 15.999 > 3 18 O 0.70606906838591 0.45606906838591 0.29393093161409 15.999 > 3 19 O 0.20606906838591 0.95606906838591 0.29393093161409 15.999 > 3 20 O 0.70606906838591 0.95606906838591 0.29393093161409 15.999 > 3 21 O 0.20606906838591 0.45606906838591 0.79393093161409 15.999 > 3 22 O 0.70606906838591 0.45606906838591 0.79393093161409 15.999 > 3 23 O 0.20606906838591 0.95606906838591 0.79393093161409 15.999 > 3 24 O 0.70606906838591 0.95606906838591 0.79393093161409 15.999 > 3 25 O 0.04393093161409 0.04393093161409 0.04393093161409 15.999 > 4 26 O 0.54393093161409 0.04393093161409 0.04393093161409 15.999 > 4 27 O 0.04393093161409 0.54393093161409 0.04393093161409 15.999 > 4 28 O 0.54393093161409 0.54393093161409 0.04393093161409 15.999 > 4 29 O 0.04393093161409 0.04393093161409 0.54393093161409 15.999 > 4 30 O 0.54393093161409 0.04393093161409 0.54393093161409 15.999 > 4 31 O 0.04393093161409 0.54393093161409 0.54393093161409 15.999 > 4 32 O 0.54393093161409 0.54393093161409 0.54393093161409 15.999 > 4 33 O 0.45606906838591 0.45606906838591 0.45606906838591 15.999 > 5 34 O 0.95606906838591 0.45606906838591 0.45606906838591 15.999 > 5 35 O 0.45606906838591 0.95606906838591 0.45606906838591 15.999 > 5 36 O 0.95606906838591 0.95606906838591 0.45606906838591 15.999 > 5 37 O 0.45606906838591 0.45606906838591 0.95606906838591 15.999 > 5 38 O 0.95606906838591 0.45606906838591 0.95606906838591 15.999 > 5 39 O 0.45606906838591 0.95606906838591 0.95606906838591 15.999 > 5 40 O 0.95606906838591 0.95606906838591 0.95606906838591 15.999 > 5 41 O 0.29393093161409 0.04393093161409 0.20606906838591 15.999 > 6 42 O 0.79393093161409 0.04393093161409 0.20606906838591 15.999 > 6 43 O 0.29393093161409 0.54393093161409 0.20606906838591 15.999 > 6 44 O 0.79393093161409 0.54393093161409 0.20606906838591 15.999 > 6 45 O 0.29393093161409 0.04393093161409 0.70606906838591 15.999 > 6 46 O 0.79393093161409 0.04393093161409 0.70606906838591 15.999 > 6 47 O 0.29393093161409 0.54393093161409 0.70606906838591 15.999 > 6 48 O 0.79393093161409 0.54393093161409 0.70606906838591 15.999 > 6 49 O 0.20606906838591 0.29393093161409 0.04393093161409 15.999 > 7 50 O 0.70606906838591 0.29393093161409 0.04393093161409 15.999 > 7 51 O 0.20606906838591 0.79393093161409 0.04393093161409 15.999 > 7 52 O 0.70606906838591 0.79393093161409 0.04393093161409 15.999 > 7 53 O 0.20606906838591 0.29393093161409 0.54393093161409 15.999 > 7 54 O 0.70606906838591 0.29393093161409 0.54393093161409 15.999 > 7 55 O 0.20606906838591 0.79393093161409 0.54393093161409 15.999 > 7 56 O 0.70606906838591 0.79393093161409 0.54393093161409 15.999 > 7 57 O 0.04393093161409 0.20606906838591 0.29393093161409 15.999 > 8 58 O 0.54393093161409 0.20606906838591 0.29393093161409 15.999 > 8 59 O 0.04393093161409 0.70606906838591 0.29393093161409 15.999 > 8 60 O 0.54393093161409 0.70606906838591 0.29393093161409 15.999 > 8 61 O 0.04393093161409 0.20606906838591 0.79393093161409 15.999 > 8 62 O 0.54393093161409 0.20606906838591 0.79393093161409 15.999 > 8 63 O 0.04393093161409 0.70606906838591 0.79393093161409 15.999 > 8 64 O 0.54393093161409 0.70606906838591 0.79393093161409 15.999 > 8 *65 Zn 0.25000000000000 0.00000000000000 0.00000000000000 65.380 > 9 66 Zn 0.75000000000000 0.00000000000000 0.00000000000000 65.380 > 9 67 Zn 0.25000000000000 0.50000000000000 0.00000000000000 65.380 > 9 68 Zn 0.75000000000000 0.50000000000000 0.00000000000000 65.380 > 9 69 Zn 0.25000000000000 0.00000000000000 0.50000000000000 65.380 > 9 70 Zn 0.75000000000000 0.00000000000000 0.50000000000000 65.380 > 9 71 Zn 0.25000000000000 0.50000000000000 0.50000000000000 65.380 > 9 72 Zn 0.75000000000000 0.50000000000000 0.50000000000000 65.380 > 9 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 10 74 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 10 75 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 10 76 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 10 77 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 10 78 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 10 79 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 10 80 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 10 81 Zn 0.00000000000000 0.25000000000000 0.00000000000000 65.380 > 11 82 Zn 0.50000000000000 0.25000000000000 0.00000000000000 65.380 > 11 83 Zn 0.00000000000000 0.75000000000000 0.00000000000000 65.380 > 11 84 Zn 0.50000000000000 0.75000000000000 0.00000000000000 65.380 > 11 85 Zn 0.00000000000000 0.25000000000000 0.50000000000000 65.380 > 11 86 Zn 0.50000000000000 0.25000000000000 0.50000000000000 65.380 > 11 87 Zn 0.00000000000000 0.75000000000000 0.50000000000000 65.380 > 11 88 Zn 0.50000000000000 0.75000000000000 0.50000000000000 65.380 > 11 89 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 12 90 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 12 91 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 12 92 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 12 93 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 12 94 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 12 95 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 12 96 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2349073 0.0000000 0.0000000 0.0000000 4.2349073 0.0000000 0.0000000 0.0000000 4.2349073 -------------------------- Born effective charges -------------------------- 1 O -1.1675590 -0.1130452 0.1258643 -0.1258643 -1.1675590 -0.1130452 0.1130452 -0.1258643 -1.1675590 2 O -1.1675590 -0.1130452 -0.1258643 -0.1258643 -1.1675590 0.1130452 -0.1130452 0.1258643 -1.1675590 3 O -1.1675590 0.1130452 -0.1258643 0.1258643 -1.1675590 -0.1130452 -0.1130452 -0.1258643 -1.1675590 4 O -1.1675590 0.1130452 0.1258643 0.1258643 -1.1675590 0.1130452 0.1130452 0.1258643 -1.1675590 5 O -1.1675590 0.1130452 0.1258643 0.1258643 -1.1675590 0.1130452 0.1130452 0.1258643 -1.1675590 6 O -1.1675590 0.1130452 -0.1258643 0.1258643 -1.1675590 -0.1130452 -0.1130452 -0.1258643 -1.1675590 7 O -1.1675590 -0.1130452 -0.1258643 -0.1258643 -1.1675590 0.1130452 -0.1130452 0.1258643 -1.1675590 8 O -1.1675590 -0.1130452 0.1258643 -0.1258643 -1.1675590 -0.1130452 0.1130452 -0.1258643 -1.1675590 9 Zn 2.3351180 -0.0826338 -0.0833517 0.0833517 2.3351180 -0.0826338 0.0826338 0.0833517 2.3351180 10 Zn 2.3351180 -0.0826338 0.0833517 0.0833517 2.3351180 0.0826338 -0.0826338 -0.0833517 2.3351180 11 Zn 2.3351180 0.0826338 0.0833517 -0.0833517 2.3351180 -0.0826338 -0.0826338 0.0833517 2.3351180 12 Zn 2.3351180 0.0826338 -0.0833517 -0.0833517 2.3351180 0.0826338 0.0826338 -0.0833517 2.3351180 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), 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 2026-01-07 22:54:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:52]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.877039800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.877039800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.877039800000000 Atomic positions (fractional): 1 O 0.91213813677182 0.58786186322818 0.41213813677182 15.999 2 O 0.58786186322818 0.41213813677182 0.91213813677182 15.999 3 O 0.41213813677182 0.91213813677182 0.58786186322818 15.999 4 O 0.08786186322818 0.08786186322818 0.08786186322818 15.999 5 O 0.91213813677182 0.91213813677182 0.91213813677182 15.999 6 O 0.58786186322818 0.08786186322818 0.41213813677182 15.999 7 O 0.41213813677182 0.58786186322818 0.08786186322818 15.999 8 O 0.08786186322818 0.41213813677182 0.58786186322818 15.999 9 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 12 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.754079600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.754079600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.754079600000001 Atomic positions (fractional): 1 O 0.45606906838591 0.29393093161409 0.20606906838591 15.999 > 1 2 O 0.95606906838591 0.29393093161409 0.20606906838591 15.999 > 1 3 O 0.45606906838591 0.79393093161409 0.20606906838591 15.999 > 1 4 O 0.95606906838591 0.79393093161409 0.20606906838591 15.999 > 1 5 O 0.45606906838591 0.29393093161409 0.70606906838591 15.999 > 1 6 O 0.95606906838591 0.29393093161409 0.70606906838591 15.999 > 1 7 O 0.45606906838591 0.79393093161409 0.70606906838591 15.999 > 1 8 O 0.95606906838591 0.79393093161409 0.70606906838591 15.999 > 1 9 O 0.29393093161409 0.20606906838591 0.45606906838591 15.999 > 9 10 O 0.79393093161409 0.20606906838591 0.45606906838591 15.999 > 9 11 O 0.29393093161409 0.70606906838591 0.45606906838591 15.999 > 9 12 O 0.79393093161409 0.70606906838591 0.45606906838591 15.999 > 9 13 O 0.29393093161409 0.20606906838591 0.95606906838591 15.999 > 9 14 O 0.79393093161409 0.20606906838591 0.95606906838591 15.999 > 9 15 O 0.29393093161409 0.70606906838591 0.95606906838591 15.999 > 9 16 O 0.79393093161409 0.70606906838591 0.95606906838591 15.999 > 9 17 O 0.20606906838591 0.45606906838591 0.29393093161409 15.999 > 17 18 O 0.70606906838591 0.45606906838591 0.29393093161409 15.999 > 17 19 O 0.20606906838591 0.95606906838591 0.29393093161409 15.999 > 17 20 O 0.70606906838591 0.95606906838591 0.29393093161409 15.999 > 17 21 O 0.20606906838591 0.45606906838591 0.79393093161409 15.999 > 17 22 O 0.70606906838591 0.45606906838591 0.79393093161409 15.999 > 17 23 O 0.20606906838591 0.95606906838591 0.79393093161409 15.999 > 17 24 O 0.70606906838591 0.95606906838591 0.79393093161409 15.999 > 17 25 O 0.04393093161409 0.04393093161409 0.04393093161409 15.999 > 25 26 O 0.54393093161409 0.04393093161409 0.04393093161409 15.999 > 25 27 O 0.04393093161409 0.54393093161409 0.04393093161409 15.999 > 25 28 O 0.54393093161409 0.54393093161409 0.04393093161409 15.999 > 25 29 O 0.04393093161409 0.04393093161409 0.54393093161409 15.999 > 25 30 O 0.54393093161409 0.04393093161409 0.54393093161409 15.999 > 25 31 O 0.04393093161409 0.54393093161409 0.54393093161409 15.999 > 25 32 O 0.54393093161409 0.54393093161409 0.54393093161409 15.999 > 25 33 O 0.45606906838591 0.45606906838591 0.45606906838591 15.999 > 33 34 O 0.95606906838591 0.45606906838591 0.45606906838591 15.999 > 33 35 O 0.45606906838591 0.95606906838591 0.45606906838591 15.999 > 33 36 O 0.95606906838591 0.95606906838591 0.45606906838591 15.999 > 33 37 O 0.45606906838591 0.45606906838591 0.95606906838591 15.999 > 33 38 O 0.95606906838591 0.45606906838591 0.95606906838591 15.999 > 33 39 O 0.45606906838591 0.95606906838591 0.95606906838591 15.999 > 33 40 O 0.95606906838591 0.95606906838591 0.95606906838591 15.999 > 33 41 O 0.29393093161409 0.04393093161409 0.20606906838591 15.999 > 41 42 O 0.79393093161409 0.04393093161409 0.20606906838591 15.999 > 41 43 O 0.29393093161409 0.54393093161409 0.20606906838591 15.999 > 41 44 O 0.79393093161409 0.54393093161409 0.20606906838591 15.999 > 41 45 O 0.29393093161409 0.04393093161409 0.70606906838591 15.999 > 41 46 O 0.79393093161409 0.04393093161409 0.70606906838591 15.999 > 41 47 O 0.29393093161409 0.54393093161409 0.70606906838591 15.999 > 41 48 O 0.79393093161409 0.54393093161409 0.70606906838591 15.999 > 41 49 O 0.20606906838591 0.29393093161409 0.04393093161409 15.999 > 49 50 O 0.70606906838591 0.29393093161409 0.04393093161409 15.999 > 49 51 O 0.20606906838591 0.79393093161409 0.04393093161409 15.999 > 49 52 O 0.70606906838591 0.79393093161409 0.04393093161409 15.999 > 49 53 O 0.20606906838591 0.29393093161409 0.54393093161409 15.999 > 49 54 O 0.70606906838591 0.29393093161409 0.54393093161409 15.999 > 49 55 O 0.20606906838591 0.79393093161409 0.54393093161409 15.999 > 49 56 O 0.70606906838591 0.79393093161409 0.54393093161409 15.999 > 49 57 O 0.04393093161409 0.20606906838591 0.29393093161409 15.999 > 57 58 O 0.54393093161409 0.20606906838591 0.29393093161409 15.999 > 57 59 O 0.04393093161409 0.70606906838591 0.29393093161409 15.999 > 57 60 O 0.54393093161409 0.70606906838591 0.29393093161409 15.999 > 57 61 O 0.04393093161409 0.20606906838591 0.79393093161409 15.999 > 57 62 O 0.54393093161409 0.20606906838591 0.79393093161409 15.999 > 57 63 O 0.04393093161409 0.70606906838591 0.79393093161409 15.999 > 57 64 O 0.54393093161409 0.70606906838591 0.79393093161409 15.999 > 57 65 Zn 0.25000000000000 0.00000000000000 0.00000000000000 65.380 > 65 66 Zn 0.75000000000000 0.00000000000000 0.00000000000000 65.380 > 65 67 Zn 0.25000000000000 0.50000000000000 0.00000000000000 65.380 > 65 68 Zn 0.75000000000000 0.50000000000000 0.00000000000000 65.380 > 65 69 Zn 0.25000000000000 0.00000000000000 0.50000000000000 65.380 > 65 70 Zn 0.75000000000000 0.00000000000000 0.50000000000000 65.380 > 65 71 Zn 0.25000000000000 0.50000000000000 0.50000000000000 65.380 > 65 72 Zn 0.75000000000000 0.50000000000000 0.50000000000000 65.380 > 65 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 73 74 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 73 75 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 73 76 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 73 77 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 73 78 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 73 79 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 73 80 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 73 81 Zn 0.00000000000000 0.25000000000000 0.00000000000000 65.380 > 81 82 Zn 0.50000000000000 0.25000000000000 0.00000000000000 65.380 > 81 83 Zn 0.00000000000000 0.75000000000000 0.00000000000000 65.380 > 81 84 Zn 0.50000000000000 0.75000000000000 0.00000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.50000000000000 65.380 > 81 86 Zn 0.50000000000000 0.25000000000000 0.50000000000000 65.380 > 81 87 Zn 0.00000000000000 0.75000000000000 0.50000000000000 65.380 > 81 88 Zn 0.50000000000000 0.75000000000000 0.50000000000000 65.380 > 81 89 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 89 90 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 89 91 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 89 92 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 89 93 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 89 94 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 89 95 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 89 96 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2349073 0.0000000 0.0000000 0.0000000 4.2349073 0.0000000 0.0000000 0.0000000 4.2349073 -------------------------- Born effective charges -------------------------- 1 O -1.1675590 -0.1130452 0.1258643 -0.1258643 -1.1675590 -0.1130452 0.1130452 -0.1258643 -1.1675590 2 O -1.1675590 -0.1130452 -0.1258643 -0.1258643 -1.1675590 0.1130452 -0.1130452 0.1258643 -1.1675590 3 O -1.1675590 0.1130452 -0.1258643 0.1258643 -1.1675590 -0.1130452 -0.1130452 -0.1258643 -1.1675590 4 O -1.1675590 0.1130452 0.1258643 0.1258643 -1.1675590 0.1130452 0.1130452 0.1258643 -1.1675590 5 O -1.1675590 0.1130452 0.1258643 0.1258643 -1.1675590 0.1130452 0.1130452 0.1258643 -1.1675590 6 O -1.1675590 0.1130452 -0.1258643 0.1258643 -1.1675590 -0.1130452 -0.1130452 -0.1258643 -1.1675590 7 O -1.1675590 -0.1130452 -0.1258643 -0.1258643 -1.1675590 0.1130452 -0.1130452 0.1258643 -1.1675590 8 O -1.1675590 -0.1130452 0.1258643 -0.1258643 -1.1675590 -0.1130452 0.1130452 -0.1258643 -1.1675590 9 Zn 2.3351180 -0.0826338 -0.0833517 0.0833517 2.3351180 -0.0826338 0.0826338 0.0833517 2.3351180 10 Zn 2.3351180 -0.0826338 0.0833517 0.0833517 2.3351180 0.0826338 -0.0826338 -0.0833517 2.3351180 11 Zn 2.3351180 0.0826338 0.0833517 -0.0833517 2.3351180 -0.0826338 -0.0826338 0.0833517 2.3351180 12 Zn 2.3351180 0.0826338 -0.0833517 -0.0833517 2.3351180 0.0826338 0.0826338 -0.0833517 2.3351180 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000012 (zzz) -0.00000012 (zzz) -0.00000012 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000014 (xy) -0.00000014 (xy) 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 2026-01-07 22:54:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:57]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.877039800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.877039800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.877039800000000 Atomic positions (fractional): 1 O 0.91213813677182 0.58786186322818 0.41213813677182 15.999 2 O 0.58786186322818 0.41213813677182 0.91213813677182 15.999 3 O 0.41213813677182 0.91213813677182 0.58786186322818 15.999 4 O 0.08786186322818 0.08786186322818 0.08786186322818 15.999 5 O 0.91213813677182 0.91213813677182 0.91213813677182 15.999 6 O 0.58786186322818 0.08786186322818 0.41213813677182 15.999 7 O 0.41213813677182 0.58786186322818 0.08786186322818 15.999 8 O 0.08786186322818 0.41213813677182 0.58786186322818 15.999 9 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 12 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.754079600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.754079600000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.754079600000001 Atomic positions (fractional): 1 O 0.45606906838591 0.29393093161409 0.20606906838591 15.999 > 1 2 O 0.95606906838591 0.29393093161409 0.20606906838591 15.999 > 1 3 O 0.45606906838591 0.79393093161409 0.20606906838591 15.999 > 1 4 O 0.95606906838591 0.79393093161409 0.20606906838591 15.999 > 1 5 O 0.45606906838591 0.29393093161409 0.70606906838591 15.999 > 1 6 O 0.95606906838591 0.29393093161409 0.70606906838591 15.999 > 1 7 O 0.45606906838591 0.79393093161409 0.70606906838591 15.999 > 1 8 O 0.95606906838591 0.79393093161409 0.70606906838591 15.999 > 1 9 O 0.29393093161409 0.20606906838591 0.45606906838591 15.999 > 9 10 O 0.79393093161409 0.20606906838591 0.45606906838591 15.999 > 9 11 O 0.29393093161409 0.70606906838591 0.45606906838591 15.999 > 9 12 O 0.79393093161409 0.70606906838591 0.45606906838591 15.999 > 9 13 O 0.29393093161409 0.20606906838591 0.95606906838591 15.999 > 9 14 O 0.79393093161409 0.20606906838591 0.95606906838591 15.999 > 9 15 O 0.29393093161409 0.70606906838591 0.95606906838591 15.999 > 9 16 O 0.79393093161409 0.70606906838591 0.95606906838591 15.999 > 9 17 O 0.20606906838591 0.45606906838591 0.29393093161409 15.999 > 17 18 O 0.70606906838591 0.45606906838591 0.29393093161409 15.999 > 17 19 O 0.20606906838591 0.95606906838591 0.29393093161409 15.999 > 17 20 O 0.70606906838591 0.95606906838591 0.29393093161409 15.999 > 17 21 O 0.20606906838591 0.45606906838591 0.79393093161409 15.999 > 17 22 O 0.70606906838591 0.45606906838591 0.79393093161409 15.999 > 17 23 O 0.20606906838591 0.95606906838591 0.79393093161409 15.999 > 17 24 O 0.70606906838591 0.95606906838591 0.79393093161409 15.999 > 17 25 O 0.04393093161409 0.04393093161409 0.04393093161409 15.999 > 25 26 O 0.54393093161409 0.04393093161409 0.04393093161409 15.999 > 25 27 O 0.04393093161409 0.54393093161409 0.04393093161409 15.999 > 25 28 O 0.54393093161409 0.54393093161409 0.04393093161409 15.999 > 25 29 O 0.04393093161409 0.04393093161409 0.54393093161409 15.999 > 25 30 O 0.54393093161409 0.04393093161409 0.54393093161409 15.999 > 25 31 O 0.04393093161409 0.54393093161409 0.54393093161409 15.999 > 25 32 O 0.54393093161409 0.54393093161409 0.54393093161409 15.999 > 25 33 O 0.45606906838591 0.45606906838591 0.45606906838591 15.999 > 33 34 O 0.95606906838591 0.45606906838591 0.45606906838591 15.999 > 33 35 O 0.45606906838591 0.95606906838591 0.45606906838591 15.999 > 33 36 O 0.95606906838591 0.95606906838591 0.45606906838591 15.999 > 33 37 O 0.45606906838591 0.45606906838591 0.95606906838591 15.999 > 33 38 O 0.95606906838591 0.45606906838591 0.95606906838591 15.999 > 33 39 O 0.45606906838591 0.95606906838591 0.95606906838591 15.999 > 33 40 O 0.95606906838591 0.95606906838591 0.95606906838591 15.999 > 33 41 O 0.29393093161409 0.04393093161409 0.20606906838591 15.999 > 41 42 O 0.79393093161409 0.04393093161409 0.20606906838591 15.999 > 41 43 O 0.29393093161409 0.54393093161409 0.20606906838591 15.999 > 41 44 O 0.79393093161409 0.54393093161409 0.20606906838591 15.999 > 41 45 O 0.29393093161409 0.04393093161409 0.70606906838591 15.999 > 41 46 O 0.79393093161409 0.04393093161409 0.70606906838591 15.999 > 41 47 O 0.29393093161409 0.54393093161409 0.70606906838591 15.999 > 41 48 O 0.79393093161409 0.54393093161409 0.70606906838591 15.999 > 41 49 O 0.20606906838591 0.29393093161409 0.04393093161409 15.999 > 49 50 O 0.70606906838591 0.29393093161409 0.04393093161409 15.999 > 49 51 O 0.20606906838591 0.79393093161409 0.04393093161409 15.999 > 49 52 O 0.70606906838591 0.79393093161409 0.04393093161409 15.999 > 49 53 O 0.20606906838591 0.29393093161409 0.54393093161409 15.999 > 49 54 O 0.70606906838591 0.29393093161409 0.54393093161409 15.999 > 49 55 O 0.20606906838591 0.79393093161409 0.54393093161409 15.999 > 49 56 O 0.70606906838591 0.79393093161409 0.54393093161409 15.999 > 49 57 O 0.04393093161409 0.20606906838591 0.29393093161409 15.999 > 57 58 O 0.54393093161409 0.20606906838591 0.29393093161409 15.999 > 57 59 O 0.04393093161409 0.70606906838591 0.29393093161409 15.999 > 57 60 O 0.54393093161409 0.70606906838591 0.29393093161409 15.999 > 57 61 O 0.04393093161409 0.20606906838591 0.79393093161409 15.999 > 57 62 O 0.54393093161409 0.20606906838591 0.79393093161409 15.999 > 57 63 O 0.04393093161409 0.70606906838591 0.79393093161409 15.999 > 57 64 O 0.54393093161409 0.70606906838591 0.79393093161409 15.999 > 57 65 Zn 0.25000000000000 0.00000000000000 0.00000000000000 65.380 > 65 66 Zn 0.75000000000000 0.00000000000000 0.00000000000000 65.380 > 65 67 Zn 0.25000000000000 0.50000000000000 0.00000000000000 65.380 > 65 68 Zn 0.75000000000000 0.50000000000000 0.00000000000000 65.380 > 65 69 Zn 0.25000000000000 0.00000000000000 0.50000000000000 65.380 > 65 70 Zn 0.75000000000000 0.00000000000000 0.50000000000000 65.380 > 65 71 Zn 0.25000000000000 0.50000000000000 0.50000000000000 65.380 > 65 72 Zn 0.75000000000000 0.50000000000000 0.50000000000000 65.380 > 65 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 73 74 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 73 75 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 73 76 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 73 77 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 73 78 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 73 79 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 73 80 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 73 81 Zn 0.00000000000000 0.25000000000000 0.00000000000000 65.380 > 81 82 Zn 0.50000000000000 0.25000000000000 0.00000000000000 65.380 > 81 83 Zn 0.00000000000000 0.75000000000000 0.00000000000000 65.380 > 81 84 Zn 0.50000000000000 0.75000000000000 0.00000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.50000000000000 65.380 > 81 86 Zn 0.50000000000000 0.25000000000000 0.50000000000000 65.380 > 81 87 Zn 0.00000000000000 0.75000000000000 0.50000000000000 65.380 > 81 88 Zn 0.50000000000000 0.75000000000000 0.50000000000000 65.380 > 81 89 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 89 90 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 89 91 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 89 92 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 89 93 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 89 94 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 89 95 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 89 96 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2349073 0.0000000 0.0000000 0.0000000 4.2349073 0.0000000 0.0000000 0.0000000 4.2349073 -------------------------- Born effective charges -------------------------- 1 O -1.1675590 -0.1130452 0.1258643 -0.1258643 -1.1675590 -0.1130452 0.1130452 -0.1258643 -1.1675590 2 O -1.1675590 -0.1130452 -0.1258643 -0.1258643 -1.1675590 0.1130452 -0.1130452 0.1258643 -1.1675590 3 O -1.1675590 0.1130452 -0.1258643 0.1258643 -1.1675590 -0.1130452 -0.1130452 -0.1258643 -1.1675590 4 O -1.1675590 0.1130452 0.1258643 0.1258643 -1.1675590 0.1130452 0.1130452 0.1258643 -1.1675590 5 O -1.1675590 0.1130452 0.1258643 0.1258643 -1.1675590 0.1130452 0.1130452 0.1258643 -1.1675590 6 O -1.1675590 0.1130452 -0.1258643 0.1258643 -1.1675590 -0.1130452 -0.1130452 -0.1258643 -1.1675590 7 O -1.1675590 -0.1130452 -0.1258643 -0.1258643 -1.1675590 0.1130452 -0.1130452 0.1258643 -1.1675590 8 O -1.1675590 -0.1130452 0.1258643 -0.1258643 -1.1675590 -0.1130452 0.1130452 -0.1258643 -1.1675590 9 Zn 2.3351180 -0.0826338 -0.0833517 0.0833517 2.3351180 -0.0826338 0.0826338 0.0833517 2.3351180 10 Zn 2.3351180 -0.0826338 0.0833517 0.0833517 2.3351180 0.0826338 -0.0826338 -0.0833517 2.3351180 11 Zn 2.3351180 0.0826338 0.0833517 -0.0833517 2.3351180 -0.0826338 -0.0826338 0.0833517 2.3351180 12 Zn 2.3351180 0.0826338 -0.0833517 -0.0833517 2.3351180 0.0826338 0.0826338 -0.0833517 2.3351180 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000012 (zzz) -0.00000012 (zzz) -0.00000012 (zzz) 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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/76) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 76 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 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 7.931 ( 0.000 0.000 0.000) 0.000 7.931 ( 0.000 0.000 0.000) 0.000 7.931 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 10.873 ( 0.000 0.000 0.000) 0.000 10.873 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 11.761 ( 0.000 0.000 0.000) 0.000 12.349 ( 0.000 0.000 0.000) 0.000 12.349 ( 0.000 0.000 0.000) 0.000 12.504 ( 0.000 0.000 0.000) 0.000 12.504 ( 0.000 0.000 0.000) 0.000 12.504 ( 0.000 0.000 0.000) 0.000 13.707 ( 0.000 0.000 0.000) 0.000 13.707 ( 0.000 0.000 0.000) 0.000 13.707 ( 0.000 0.000 0.000) 0.000 25.906 ( 0.000 0.000 0.000) 0.000 25.906 ( 0.000 0.000 0.000) 0.000 25.906 ( 0.000 0.000 0.000) 0.000 26.025 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/76) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 33.921 0.000 0.000) 33.921 0.714 ( 34.223 0.000 0.000) 34.223 1.372 ( 66.104 0.000 0.000) 66.104 3.805 ( -1.269 0.000 0.000) 1.269 3.827 ( -3.377 0.000 0.000) 3.377 3.896 ( 6.245 0.000 0.000) 6.245 3.901 ( 8.296 0.000 0.000) 8.296 3.946 ( 10.801 0.000 0.000) 10.801 4.330 ( 3.427 0.000 0.000) 3.427 5.700 ( -1.919 0.000 0.000) 1.919 5.733 ( -3.343 0.000 0.000) 3.343 5.772 ( 4.910 0.000 0.000) 4.910 7.958 ( 2.542 0.000 0.000) 2.542 7.967 ( 3.465 0.000 0.000) 3.465 8.851 ( -1.802 0.000 0.000) 1.802 9.606 ( -4.298 0.000 0.000) 4.298 9.971 ( -16.261 0.000 0.000) 16.261 10.198 ( 3.948 0.000 0.000) 3.948 10.715 ( -13.936 0.000 0.000) 13.936 10.873 ( 0.199 0.000 0.000) 0.199 11.787 ( 2.359 0.000 0.000) 2.359 11.802 ( -13.071 0.000 0.000) 13.071 11.846 ( 6.182 0.000 0.000) 6.182 11.862 ( 8.618 0.000 0.000) 8.618 12.291 ( -5.569 0.000 0.000) 5.569 12.423 ( -7.587 0.000 0.000) 7.587 12.455 ( 7.103 0.000 0.000) 7.103 12.498 ( 0.003 0.000 0.000) 0.003 13.365 ( 2.169 0.000 0.000) 2.169 13.706 ( -0.121 0.000 0.000) 0.121 13.710 ( 0.269 0.000 0.000) 0.269 13.725 ( 1.642 0.000 0.000) 1.642 25.905 ( -0.048 0.000 0.000) 0.048 25.905 ( -0.037 0.000 0.000) 0.037 25.906 ( 0.065 0.000 0.000) 0.065 26.020 ( -0.530 0.000 0.000) 0.530 ======================= Grid point 2 (3/76) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 31.451 0.000 0.000) 31.451 1.392 ( 31.669 0.000 0.000) 31.669 2.692 ( 62.099 0.000 0.000) 62.099 3.723 ( -6.741 0.000 0.000) 6.741 3.738 ( -5.664 0.000 0.000) 5.664 4.078 ( 11.217 0.000 0.000) 11.217 4.134 ( 13.815 0.000 0.000) 13.815 4.242 ( 17.003 0.000 0.000) 17.003 4.454 ( 8.769 0.000 0.000) 8.769 5.630 ( -6.612 0.000 0.000) 6.612 5.641 ( -3.791 0.000 0.000) 3.791 5.901 ( 6.883 0.000 0.000) 6.883 8.026 ( 3.766 0.000 0.000) 3.766 8.071 ( 6.694 0.000 0.000) 6.694 8.784 ( -5.066 0.000 0.000) 5.066 9.476 ( -8.282 0.000 0.000) 8.282 9.581 ( -19.707 0.000 0.000) 19.707 10.315 ( 7.317 0.000 0.000) 7.317 10.361 ( -19.475 0.000 0.000) 19.475 10.892 ( 1.934 0.000 0.000) 1.934 11.506 ( -15.014 0.000 0.000) 15.014 11.832 ( 0.388 0.000 0.000) 0.388 11.911 ( -1.401 0.000 0.000) 1.401 12.071 ( 11.147 0.000 0.000) 11.147 12.131 ( -9.730 0.000 0.000) 9.730 12.232 ( -9.059 0.000 0.000) 9.059 12.542 ( 4.678 0.000 0.000) 4.678 12.572 ( 3.752 0.000 0.000) 3.752 13.427 ( 3.806 0.000 0.000) 3.806 13.702 ( -0.239 0.000 0.000) 0.239 13.716 ( 0.247 0.000 0.000) 0.247 13.763 ( 1.759 0.000 0.000) 1.759 25.904 ( -0.075 0.000 0.000) 0.075 25.904 ( -0.063 0.000 0.000) 0.063 25.909 ( 0.174 0.000 0.000) 0.174 26.004 ( -0.932 0.000 0.000) 0.932 ======================= Grid point 3 (4/76) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 27.753 0.000 0.000) 27.753 2.004 ( 27.891 0.000 0.000) 27.891 3.538 ( -9.553 0.000 0.000) 9.553 3.571 ( -10.454 0.000 0.000) 10.454 3.906 ( 53.764 0.000 0.000) 53.764 4.342 ( 14.209 0.000 0.000) 14.209 4.437 ( 14.876 0.000 0.000) 14.876 4.593 ( 15.985 0.000 0.000) 15.985 4.679 ( 12.844 0.000 0.000) 12.844 5.463 ( -9.662 0.000 0.000) 9.662 5.545 ( -5.592 0.000 0.000) 5.592 6.015 ( 3.044 0.000 0.000) 3.044 8.091 ( 2.055 0.000 0.000) 2.055 8.239 ( 9.581 0.000 0.000) 9.581 8.633 ( -9.603 0.000 0.000) 9.603 9.242 ( -11.601 0.000 0.000) 11.601 9.271 ( -11.551 0.000 0.000) 11.551 9.954 ( -19.468 0.000 0.000) 19.468 10.488 ( 9.254 0.000 0.000) 9.254 10.964 ( 5.361 0.000 0.000) 5.361 11.209 ( -13.443 0.000 0.000) 13.443 11.713 ( -11.209 0.000 0.000) 11.209 11.793 ( -9.103 0.000 0.000) 9.103 11.905 ( -11.906 0.000 0.000) 11.906 12.170 ( 3.325 0.000 0.000) 3.325 12.302 ( 11.109 0.000 0.000) 11.109 12.602 ( -0.776 0.000 0.000) 0.776 12.658 ( 5.306 0.000 0.000) 5.306 13.513 ( 4.394 0.000 0.000) 4.394 13.699 ( 0.141 0.000 0.000) 0.141 13.717 ( -0.239 0.000 0.000) 0.239 13.788 ( 0.468 0.000 0.000) 0.468 25.902 ( -0.070 0.000 0.000) 0.070 25.903 ( -0.069 0.000 0.000) 0.069 25.914 ( 0.359 0.000 0.000) 0.359 25.983 ( -1.124 0.000 0.000) 1.124 ======================= Grid point 4 (5/76) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 23.357 0.000 0.000) 23.357 2.532 ( 23.485 0.000 0.000) 23.485 3.286 ( -14.449 0.000 0.000) 14.449 3.313 ( -14.737 0.000 0.000) 14.737 4.646 ( 15.143 0.000 0.000) 15.143 4.712 ( 11.264 0.000 0.000) 11.264 4.843 ( 7.303 0.000 0.000) 7.303 4.903 ( 41.134 0.000 0.000) 41.134 4.961 ( 13.972 0.000 0.000) 13.972 5.242 ( -10.953 0.000 0.000) 10.953 5.411 ( -7.613 0.000 0.000) 7.613 5.972 ( -8.538 0.000 0.000) 8.538 8.115 ( 1.276 0.000 0.000) 1.276 8.406 ( -11.751 0.000 0.000) 11.751 8.462 ( 12.089 0.000 0.000) 12.089 9.011 ( -13.541 0.000 0.000) 13.541 9.148 ( 2.287 0.000 0.000) 2.287 9.584 ( -16.272 0.000 0.000) 16.272 10.674 ( 8.326 0.000 0.000) 8.326 10.972 ( -9.403 0.000 0.000) 9.403 11.114 ( 9.103 0.000 0.000) 9.103 11.500 ( -7.041 0.000 0.000) 7.041 11.573 ( -11.821 0.000 0.000) 11.821 11.661 ( -11.285 0.000 0.000) 11.285 12.289 ( 7.006 0.000 0.000) 7.006 12.514 ( 9.252 0.000 0.000) 9.252 12.547 ( -4.380 0.000 0.000) 4.380 12.721 ( 0.339 0.000 0.000) 0.339 13.599 ( 3.792 0.000 0.000) 3.792 13.703 ( -1.217 0.000 0.000) 1.217 13.713 ( 1.246 0.000 0.000) 1.246 13.780 ( -1.131 0.000 0.000) 1.131 25.901 ( -0.036 0.000 0.000) 0.036 25.901 ( -0.050 0.000 0.000) 0.050 25.924 ( 0.614 0.000 0.000) 0.614 25.960 ( -1.091 0.000 0.000) 1.091 ======================= Grid point 5 (6/76) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( -18.802 0.000 0.000) 18.802 2.946 ( 18.802 0.000 0.000) 18.802 2.967 ( -19.013 0.000 0.000) 19.013 2.967 ( 19.013 0.000 0.000) 19.013 4.875 ( -3.925 0.000 0.000) 3.925 4.875 ( 3.925 0.000 0.000) 3.925 4.950 ( -14.164 0.000 0.000) 14.164 4.950 ( 14.164 0.000 0.000) 14.164 5.223 ( -11.013 0.000 0.000) 11.013 5.223 ( 11.013 0.000 0.000) 11.013 5.625 ( -25.626 0.000 0.000) 25.626 5.625 ( 25.626 0.000 0.000) 25.626 8.198 ( -7.479 0.000 0.000) 7.479 8.198 ( 7.479 0.000 0.000) 7.479 8.729 ( -13.692 0.000 0.000) 13.692 8.729 ( 13.692 0.000 0.000) 13.692 9.298 ( -11.316 0.000 0.000) 11.316 9.298 ( 11.316 0.000 0.000) 11.316 10.819 ( -6.271 0.000 0.000) 6.271 10.819 ( 6.271 0.000 0.000) 6.271 11.329 ( -11.554 0.000 0.000) 11.554 11.329 ( 11.554 0.000 0.000) 11.554 11.480 ( -5.053 0.000 0.000) 5.053 11.480 ( 5.053 0.000 0.000) 5.053 12.432 ( -6.575 0.000 0.000) 6.575 12.432 ( 6.575 0.000 0.000) 6.575 12.667 ( -5.343 0.000 0.000) 5.343 12.667 ( 5.343 0.000 0.000) 5.343 13.664 ( -2.530 0.000 0.000) 2.530 13.664 ( 2.530 0.000 0.000) 2.530 13.747 ( -1.888 0.000 0.000) 1.888 13.747 ( 1.888 0.000 0.000) 1.888 25.901 ( -0.010 0.000 0.000) 0.010 25.901 ( 0.010 0.000 0.000) 0.010 25.939 ( -0.889 0.000 0.000) 0.889 25.939 ( 0.889 0.000 0.000) 0.889 ======================= Grid point 12 (7/76) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 23.993 23.685 0.000) 33.714 1.002 ( 23.654 24.107 0.000) 33.774 1.932 ( 45.619 45.557 0.000) 64.471 3.796 ( -0.568 -1.325 0.000) 1.442 3.854 ( 0.560 3.115 0.000) 3.165 3.868 ( -1.993 3.173 0.000) 3.747 3.929 ( 8.984 -0.695 0.000) 9.011 4.119 ( 9.445 12.702 0.000) 15.829 4.373 ( 5.900 5.325 0.000) 7.948 5.676 ( -3.359 -1.746 0.000) 3.785 5.758 ( 5.402 -1.345 0.000) 5.567 5.790 ( -1.033 4.164 0.000) 4.291 7.867 ( -3.258 -2.600 0.000) 4.168 7.995 ( 3.531 2.608 0.000) 4.390 8.834 ( -1.778 -1.775 0.000) 2.512 9.498 ( -8.705 -6.601 0.000) 10.924 9.998 ( 2.251 -16.982 0.000) 17.130 10.061 ( -12.556 5.775 0.000) 13.821 10.661 ( -6.862 -10.342 0.000) 12.411 10.806 ( -3.701 -1.162 0.000) 3.879 11.659 ( -4.155 -5.466 0.000) 6.866 11.866 ( 2.394 4.080 0.000) 4.731 11.921 ( 4.029 6.708 0.000) 7.825 12.012 ( -2.110 0.512 0.000) 2.172 12.280 ( 8.145 -10.488 0.000) 13.279 12.424 ( -2.218 5.702 0.000) 6.119 12.449 ( -4.117 2.886 0.000) 5.028 12.518 ( 2.505 1.189 0.000) 2.773 13.304 ( -1.072 -1.709 0.000) 2.017 13.711 ( 0.448 -0.009 0.000) 0.448 13.715 ( 0.194 0.540 0.000) 0.573 13.737 ( 1.072 1.146 0.000) 1.569 25.902 ( -0.118 -0.151 0.000) 0.192 25.907 ( 0.023 0.124 0.000) 0.126 25.908 ( 0.159 0.090 0.000) 0.183 26.014 ( -0.497 -0.497 0.000) 0.702 ======================= Grid point 13 (8/76) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 27.695 15.093 0.000) 31.540 1.546 ( 28.606 14.583 0.000) 32.108 2.983 ( 53.579 26.348 0.000) 59.707 3.777 ( -3.387 2.003 0.000) 3.935 3.780 ( -6.023 5.432 0.000) 8.111 3.913 ( 6.330 -3.985 0.000) 7.479 4.198 ( 15.642 -3.869 0.000) 16.114 4.277 ( 7.403 2.473 0.000) 7.805 4.615 ( 16.158 16.251 0.000) 22.917 5.589 ( -5.579 -2.658 0.000) 6.180 5.734 ( -3.702 6.997 0.000) 7.916 5.899 ( 7.506 -0.144 0.000) 7.507 7.879 ( 3.409 -10.744 0.000) 11.272 8.101 ( 6.744 2.729 0.000) 7.276 8.767 ( -5.108 -1.788 0.000) 5.412 9.258 ( -14.437 -11.103 0.000) 18.213 9.766 ( -14.526 9.265 0.000) 17.229 10.012 ( -3.617 -18.862 0.000) 19.206 10.477 ( -6.522 -0.053 0.000) 6.522 10.780 ( 0.540 -7.581 0.000) 7.600 11.492 ( -11.763 -2.368 0.000) 11.999 11.893 ( -7.771 -3.455 0.000) 8.504 11.930 ( -0.134 -8.395 0.000) 8.396 11.952 ( 0.845 10.033 0.000) 10.068 12.290 ( -8.061 9.832 0.000) 12.714 12.402 ( 1.731 11.010 0.000) 11.146 12.464 ( 2.926 -4.894 0.000) 5.702 12.583 ( 7.113 2.289 0.000) 7.472 13.357 ( 4.908 -5.364 0.000) 7.271 13.717 ( 0.034 1.022 0.000) 1.023 13.721 ( 0.399 0.384 0.000) 0.554 13.762 ( 1.148 -0.079 0.000) 1.151 25.900 ( -0.055 -0.194 0.000) 0.201 25.907 ( -0.048 0.212 0.000) 0.218 25.912 ( 0.192 0.195 0.000) 0.274 26.000 ( -0.876 -0.407 0.000) 0.966 ======================= Grid point 14 (9/76) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 25.816 10.437 0.000) 27.846 2.116 ( 26.464 10.699 0.000) 28.545 3.596 ( -8.906 5.516 0.000) 10.476 3.639 ( -9.560 6.016 0.000) 11.295 4.080 ( 48.904 16.158 0.000) 51.504 4.114 ( 12.545 -11.083 0.000) 16.740 4.458 ( 10.076 -2.255 0.000) 10.325 4.513 ( 13.576 -6.747 0.000) 15.160 4.969 ( 17.280 21.285 0.000) 27.417 5.435 ( -9.442 -2.737 0.000) 9.831 5.661 ( -3.017 10.161 0.000) 10.600 6.026 ( 3.794 1.194 0.000) 3.978 7.969 ( 4.557 -10.942 0.000) 11.853 8.267 ( 9.363 2.576 0.000) 9.711 8.615 ( -9.777 -2.005 0.000) 9.980 8.960 ( -12.733 -13.907 0.000) 18.856 9.487 ( -12.788 9.606 0.000) 15.994 9.788 ( -15.911 -14.212 0.000) 21.334 10.501 ( 7.145 -0.804 0.000) 7.190 10.817 ( 2.998 -10.885 0.000) 11.290 11.228 ( -12.986 0.343 0.000) 12.990 11.688 ( -12.094 -6.973 0.000) 13.960 11.777 ( -9.333 -0.617 0.000) 9.353 12.056 ( 6.132 1.361 0.000) 6.281 12.085 ( -11.033 10.850 0.000) 15.474 12.470 ( -1.439 -6.539 0.000) 6.695 12.518 ( 8.106 12.673 0.000) 15.044 12.752 ( 7.294 5.117 0.000) 8.910 13.464 ( 5.017 -4.173 0.000) 6.526 13.721 ( 0.459 1.482 0.000) 1.552 13.723 ( -0.371 0.537 0.000) 0.653 13.777 ( 0.276 -1.002 0.000) 1.039 25.900 ( 0.016 -0.138 0.000) 0.139 25.905 ( -0.074 0.238 0.000) 0.249 25.917 ( 0.308 0.213 0.000) 0.374 25.980 ( -1.057 -0.283 0.000) 1.094 ======================= Grid point 15 (10/76) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 21.796 7.474 0.000) 23.042 2.617 ( 22.106 8.268 0.000) 23.602 3.360 ( -13.366 6.911 0.000) 15.047 3.398 ( -13.670 7.830 0.000) 15.754 4.395 ( 13.973 -14.207 0.000) 19.927 4.678 ( 11.266 -3.219 0.000) 11.716 4.686 ( 3.609 -11.486 0.000) 12.039 4.995 ( 34.266 8.108 0.000) 35.213 5.220 ( -8.041 -1.266 0.000) 8.140 5.293 ( 13.652 21.846 0.000) 25.761 5.613 ( -2.094 15.559 0.000) 15.700 6.004 ( -7.163 3.207 0.000) 7.849 8.049 ( 3.685 -6.522 0.000) 7.492 8.380 ( -11.851 -2.528 0.000) 12.118 8.479 ( 10.598 1.126 0.000) 10.658 8.789 ( -4.268 -15.605 0.000) 16.178 9.255 ( -8.690 6.812 0.000) 11.041 9.455 ( -15.261 -11.089 0.000) 18.864 10.679 ( 8.500 0.044 0.000) 8.501 10.912 ( 7.002 -14.261 0.000) 15.887 10.987 ( -10.010 0.579 0.000) 10.026 11.413 ( -14.230 -9.220 0.000) 16.956 11.641 ( -2.618 5.788 0.000) 6.353 11.860 ( -10.418 10.218 0.000) 14.593 12.187 ( 6.460 -1.976 0.000) 6.756 12.414 ( -3.919 -6.466 0.000) 7.561 12.689 ( 7.832 11.350 0.000) 13.790 12.847 ( 1.647 7.880 0.000) 8.051 13.557 ( 4.207 -3.368 0.000) 5.389 13.698 ( -2.110 -0.536 0.000) 2.177 13.737 ( 1.111 1.623 0.000) 1.967 13.775 ( -0.433 -0.444 0.000) 0.620 25.901 ( 0.056 0.001 0.000) 0.056 25.904 ( -0.078 0.215 0.000) 0.229 25.925 ( 0.538 0.125 0.000) 0.552 25.958 ( -1.021 -0.148 0.000) 1.031 ======================= Grid point 16 (11/76) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -3.069 3.541 0.000) 4.686 2.937 ( 3.069 3.541 0.000) 4.686 3.133 ( -3.340 11.351 0.000) 11.833 3.133 ( 3.340 11.351 0.000) 11.833 4.635 ( -8.031 -14.509 0.000) 16.583 4.635 ( 8.031 -14.509 0.000) 16.583 4.923 ( -12.682 -3.100 0.000) 13.056 4.923 ( 12.682 -3.100 0.000) 13.056 5.497 ( -4.435 17.471 0.000) 18.025 5.497 ( 4.435 17.471 0.000) 18.025 5.704 ( -20.827 8.396 0.000) 22.456 5.704 ( 20.827 8.396 0.000) 22.456 8.163 ( -8.237 -3.522 0.000) 8.958 8.163 ( 8.237 -3.522 0.000) 8.958 8.684 ( -8.085 -5.722 0.000) 9.905 8.684 ( 8.085 -5.722 0.000) 9.905 9.216 ( -6.170 -4.850 0.000) 7.848 9.216 ( 6.170 -4.850 0.000) 7.848 10.823 ( -6.456 0.009 0.000) 6.456 10.823 ( 6.456 0.009 0.000) 6.456 11.125 ( -13.163 -12.165 0.000) 17.924 11.125 ( 13.163 -12.165 0.000) 17.924 11.683 ( -6.158 9.278 0.000) 11.135 11.683 ( 6.158 9.278 0.000) 11.135 12.314 ( -5.684 -4.705 0.000) 7.378 12.314 ( 5.684 -4.705 0.000) 7.378 12.818 ( -4.265 9.835 0.000) 10.720 12.818 ( 4.265 9.835 0.000) 10.720 13.638 ( -3.595 -2.244 0.000) 4.238 13.638 ( 3.595 -2.244 0.000) 4.238 13.760 ( -0.989 0.897 0.000) 1.335 13.760 ( 0.989 0.897 0.000) 1.335 25.902 ( -0.070 0.137 0.000) 0.154 25.902 ( 0.070 0.137 0.000) 0.154 25.939 ( -0.815 -0.010 0.000) 0.815 25.939 ( 0.815 -0.010 0.000) 0.815 ======================= Grid point 23 (12/76) ======================= q-point: ( 0.10 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 15.075 28.515 0.000) 32.254 1.555 ( 14.792 28.096 0.000) 31.752 2.983 ( 26.392 53.670 0.000) 59.808 3.760 ( 1.386 -3.732 0.000) 3.981 3.805 ( 7.258 -6.655 0.000) 9.847 3.962 ( -5.600 7.856 0.000) 9.648 4.064 ( -0.896 10.972 0.000) 11.009 4.366 ( -2.190 11.135 0.000) 11.349 4.599 ( 18.121 16.118 0.000) 24.252 5.596 ( -3.172 -6.073 0.000) 6.851 5.720 ( 7.162 -2.250 0.000) 7.507 5.909 ( 0.378 6.834 0.000) 6.844 7.901 ( -12.222 5.097 0.000) 13.242 8.064 ( 3.653 3.817 0.000) 5.284 8.767 ( -1.760 -5.054 0.000) 5.352 9.346 ( -11.422 -8.674 0.000) 14.342 9.600 ( 1.460 -19.879 0.000) 19.933 10.199 ( -10.071 7.865 0.000) 12.779 10.336 ( -2.346 -18.748 0.000) 18.894 10.830 ( -5.272 2.400 0.000) 5.792 11.509 ( -1.701 -9.435 0.000) 9.587 11.866 ( -3.896 -3.785 0.000) 5.432 11.959 ( -5.996 -5.163 0.000) 7.913 12.023 ( 9.140 -13.549 0.000) 16.343 12.117 ( 3.484 10.837 0.000) 11.383 12.356 ( 6.111 -5.265 0.000) 8.067 12.553 ( 1.473 6.863 0.000) 7.019 12.643 ( 6.683 4.999 0.000) 8.346 13.336 ( -6.692 4.168 0.000) 7.884 13.708 ( 0.577 -0.276 0.000) 0.640 13.723 ( 0.489 0.225 0.000) 0.539 13.765 ( 0.141 1.376 0.000) 1.383 25.900 ( -0.163 -0.097 0.000) 0.190 25.909 ( 0.267 -0.003 0.000) 0.267 25.910 ( 0.108 0.186 0.000) 0.215 26.000 ( -0.405 -0.873 0.000) 0.963 ======================= Grid point 24 (13/76) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 21.378 21.937 0.000) 30.631 1.944 ( 22.629 22.764 0.000) 32.098 3.652 ( 33.224 34.544 0.000) 47.928 3.773 ( 0.740 -0.351 0.000) 0.819 3.920 ( 3.412 6.322 0.000) 7.184 3.947 ( 1.645 3.231 0.000) 3.625 4.131 ( 10.141 1.202 0.000) 10.212 4.307 ( -1.113 2.643 0.000) 2.868 5.014 ( 20.861 20.662 0.000) 29.361 5.504 ( -5.906 -5.869 0.000) 8.327 5.901 ( 9.518 0.578 0.000) 9.535 5.905 ( -0.605 8.865 0.000) 8.885 7.719 ( -4.235 -3.534 0.000) 5.516 8.172 ( 6.671 3.731 0.000) 7.644 8.699 ( -5.255 -5.116 0.000) 7.334 9.049 ( -16.685 -10.082 0.000) 19.494 9.604 ( -2.496 -19.624 0.000) 19.782 9.955 ( -12.849 9.684 0.000) 16.089 10.287 ( -1.180 -15.773 0.000) 15.818 10.724 ( -3.934 1.355 0.000) 4.161 11.403 ( -8.394 -5.861 0.000) 10.238 11.759 ( -6.354 -8.475 0.000) 10.592 11.763 ( -10.694 -9.089 0.000) 14.035 12.154 ( -0.311 -14.773 0.000) 14.777 12.187 ( 3.237 11.992 0.000) 12.421 12.500 ( 7.257 1.953 0.000) 7.515 12.621 ( 5.281 9.837 0.000) 11.165 12.764 ( 3.868 11.951 0.000) 12.561 13.268 ( 1.758 -2.151 0.000) 2.777 13.724 ( 0.928 -0.262 0.000) 0.964 13.732 ( 0.386 0.339 0.000) 0.514 13.764 ( -0.479 0.298 0.000) 0.564 25.898 ( -0.036 -0.077 0.000) 0.085 25.912 ( 0.034 0.263 0.000) 0.265 25.915 ( 0.272 0.077 0.000) 0.282 25.988 ( -0.719 -0.714 0.000) 1.013 ======================= Grid point 25 (14/76) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 21.804 17.058 0.000) 27.684 2.421 ( 22.986 18.182 0.000) 29.308 3.751 ( -7.867 9.003 0.000) 11.956 3.768 ( -3.986 4.819 0.000) 6.254 3.988 ( 4.957 -0.351 0.000) 4.970 4.329 ( 11.927 -6.012 0.000) 13.357 4.379 ( 7.738 -4.900 0.000) 9.159 4.555 ( 36.929 24.684 0.000) 44.419 5.349 ( -9.154 -5.698 0.000) 10.783 5.421 ( 18.247 21.682 0.000) 28.338 5.904 ( 1.046 12.323 0.000) 12.368 6.071 ( 6.061 3.385 0.000) 6.942 7.723 ( 3.977 -10.875 0.000) 11.580 8.327 ( 7.968 2.409 0.000) 8.324 8.541 ( -10.224 -5.419 0.000) 11.572 8.708 ( -15.249 -11.248 0.000) 18.949 9.458 ( -11.061 -15.927 0.000) 19.391 9.687 ( -13.186 10.458 0.000) 16.829 10.347 ( 7.444 -13.891 0.000) 15.760 10.685 ( -0.071 -1.102 0.000) 1.104 11.194 ( -11.201 -3.367 0.000) 11.696 11.514 ( -13.688 -10.102 0.000) 17.012 11.632 ( -5.055 -9.740 0.000) 10.974 12.059 ( -7.767 -12.214 0.000) 14.474 12.254 ( 3.370 13.079 0.000) 13.506 12.543 ( -2.425 10.611 0.000) 10.884 12.757 ( 7.466 10.176 0.000) 12.621 12.881 ( 7.555 8.363 0.000) 11.270 13.366 ( 5.884 -4.991 0.000) 7.715 13.735 ( -1.461 0.346 0.000) 1.501 13.742 ( 0.695 0.431 0.000) 0.818 13.749 ( 0.442 -1.544 0.000) 1.606 25.898 ( 0.112 -0.012 0.000) 0.113 25.911 ( -0.055 0.327 0.000) 0.332 25.920 ( 0.302 0.128 0.000) 0.328 25.972 ( -0.871 -0.497 0.000) 1.003 ======================= Grid point 26 (15/76) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 18.725 13.573 0.000) 23.127 2.858 ( 18.974 14.715 0.000) 24.011 3.548 ( -11.194 10.828 0.000) 15.574 3.599 ( -11.031 10.721 0.000) 15.383 4.169 ( 11.027 -7.453 0.000) 13.309 4.456 ( 0.967 -10.235 0.000) 10.280 4.581 ( 11.236 -6.261 0.000) 12.862 5.075 ( -7.557 -3.603 0.000) 8.372 5.334 ( 26.589 15.140 0.000) 30.597 5.733 ( 11.312 19.995 0.000) 22.973 5.950 ( 2.763 16.159 0.000) 16.394 6.111 ( -2.821 7.579 0.000) 8.087 7.853 ( 8.092 -11.752 0.000) 14.268 8.295 ( -12.956 -6.016 0.000) 14.285 8.464 ( 4.042 -4.158 0.000) 5.799 8.479 ( -6.000 -13.810 0.000) 15.057 9.234 ( -8.061 -7.435 0.000) 10.967 9.422 ( -12.269 9.704 0.000) 15.643 10.568 ( 13.328 -14.065 0.000) 19.377 10.713 ( 2.882 -1.272 0.000) 3.150 10.971 ( -10.045 -2.295 0.000) 10.304 11.209 ( -15.821 -10.696 0.000) 19.097 11.589 ( 1.408 -8.565 0.000) 8.680 11.871 ( -9.810 -9.315 0.000) 13.528 12.326 ( 3.607 12.703 0.000) 13.205 12.474 ( -3.623 11.653 0.000) 12.203 12.906 ( 6.600 9.366 0.000) 11.458 13.004 ( 3.424 7.538 0.000) 8.279 13.477 ( 5.102 -4.258 0.000) 6.645 13.675 ( -3.900 -1.744 0.000) 4.272 13.760 ( 0.866 0.329 0.000) 0.926 13.765 ( 0.685 -0.501 0.000) 0.849 25.902 ( 0.208 0.099 0.000) 0.230 25.909 ( -0.129 0.322 0.000) 0.347 25.928 ( 0.421 0.092 0.000) 0.431 25.954 ( -0.834 -0.267 0.000) 0.875 ======================= Grid point 27 (16/76) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( -3.267 11.252 0.000) 11.717 3.093 ( 3.267 11.252 0.000) 11.717 3.394 ( -3.337 13.384 0.000) 13.794 3.394 ( 3.337 13.384 0.000) 13.794 4.378 ( -8.019 -10.144 0.000) 12.931 4.378 ( 8.019 -10.144 0.000) 12.931 4.829 ( -12.781 -6.087 0.000) 14.156 4.829 ( 12.781 -6.087 0.000) 14.156 5.790 ( -11.094 12.328 0.000) 16.585 5.790 ( 11.094 12.328 0.000) 16.585 5.997 ( -3.577 17.871 0.000) 18.225 5.997 ( 3.577 17.871 0.000) 18.225 8.045 ( -10.802 -8.094 0.000) 13.498 8.045 ( 10.802 -8.094 0.000) 13.498 8.462 ( -2.580 -14.536 0.000) 14.763 8.462 ( 2.580 -14.536 0.000) 14.763 9.217 ( -6.253 5.181 0.000) 8.121 9.217 ( 6.253 5.181 0.000) 8.121 10.797 ( -6.886 -4.393 0.000) 8.168 10.797 ( 6.886 -4.393 0.000) 8.168 10.882 ( -15.434 -9.594 0.000) 18.173 10.882 ( 15.434 -9.594 0.000) 18.173 11.686 ( -7.514 -8.071 0.000) 11.027 11.686 ( 7.514 -8.071 0.000) 11.027 12.400 ( -3.614 11.857 0.000) 12.396 12.400 ( 3.614 11.857 0.000) 12.396 13.008 ( -2.843 8.420 0.000) 8.887 13.008 ( 2.843 8.420 0.000) 8.887 13.582 ( -5.014 -3.122 0.000) 5.906 13.582 ( 5.014 -3.122 0.000) 5.906 13.771 ( -0.161 -0.012 0.000) 0.162 13.771 ( 0.161 -0.012 0.000) 0.162 25.906 ( -0.196 0.234 0.000) 0.305 25.906 ( 0.196 0.234 0.000) 0.305 25.939 ( -0.641 -0.055 0.000) 0.644 25.939 ( 0.641 -0.055 0.000) 0.644 ======================= Grid point 34 (17/76) ======================= q-point: ( 0.10 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 11.549 26.523 0.000) 28.928 2.117 ( 10.512 26.248 0.000) 28.274 3.621 ( 4.615 -9.588 0.000) 10.640 3.622 ( 7.679 -9.983 0.000) 12.595 4.059 ( 13.550 47.735 0.000) 49.621 4.173 ( -12.262 12.078 0.000) 17.211 4.337 ( 0.404 16.246 0.000) 16.251 4.581 ( -8.142 9.132 0.000) 12.235 4.960 ( 22.172 17.728 0.000) 28.388 5.434 ( -2.851 -9.610 0.000) 10.024 5.672 ( 10.928 -2.274 0.000) 11.162 6.027 ( 1.128 3.446 0.000) 3.626 8.052 ( -15.425 9.389 0.000) 18.057 8.128 ( 3.422 1.746 0.000) 3.841 8.619 ( -1.609 -9.366 0.000) 9.503 9.135 ( -12.272 -11.955 0.000) 17.133 9.258 ( 1.294 -11.748 0.000) 11.819 9.944 ( -0.819 -18.732 0.000) 18.750 10.381 ( -8.686 9.795 0.000) 13.092 10.907 ( -5.116 5.391 0.000) 7.432 11.293 ( 3.767 -11.049 0.000) 11.674 11.691 ( -4.394 -15.320 0.000) 15.938 11.726 ( -6.088 -9.303 0.000) 11.118 11.837 ( -1.476 -9.197 0.000) 9.315 12.318 ( 10.692 1.873 0.000) 10.855 12.342 ( 3.477 10.839 0.000) 11.383 12.684 ( 8.057 -0.725 0.000) 8.090 12.691 ( 3.242 5.653 0.000) 6.517 13.445 ( -5.960 5.841 0.000) 8.345 13.704 ( 0.382 -0.003 0.000) 0.382 13.721 ( 0.298 -0.513 0.000) 0.594 13.784 ( -0.372 0.320 0.000) 0.491 25.899 ( -0.124 -0.003 0.000) 0.124 25.908 ( 0.304 -0.098 0.000) 0.319 25.915 ( 0.122 0.345 0.000) 0.366 25.980 ( -0.275 -1.052 0.000) 1.087 ======================= Grid point 35 (18/76) ======================= q-point: ( 0.20 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 16.697 22.737 0.000) 28.209 2.429 ( 18.312 23.574 0.000) 29.850 3.736 ( 5.623 -5.299 0.000) 7.726 3.811 ( 9.134 -8.690 0.000) 12.607 4.017 ( -2.448 5.612 0.000) 6.122 4.221 ( -0.186 15.235 0.000) 15.236 4.399 ( -8.560 4.925 0.000) 9.875 4.571 ( 24.150 37.181 0.000) 44.335 5.345 ( -5.766 -9.509 0.000) 11.120 5.418 ( 21.731 18.043 0.000) 28.245 5.930 ( 13.056 2.296 0.000) 13.256 6.060 ( 2.202 5.256 0.000) 5.698 7.739 ( -12.761 5.091 0.000) 13.739 8.221 ( 5.256 0.164 0.000) 5.259 8.554 ( -5.130 -8.803 0.000) 10.189 8.818 ( -17.439 -12.799 0.000) 21.632 9.273 ( -0.630 -10.984 0.000) 11.002 9.941 ( 1.427 -16.722 0.000) 16.783 10.174 ( -11.253 11.690 0.000) 16.226 10.789 ( -5.473 4.828 0.000) 7.298 11.270 ( -5.575 -7.087 0.000) 9.017 11.526 ( -10.312 -13.243 0.000) 16.785 11.571 ( -8.219 -9.966 0.000) 12.918 11.840 ( -1.032 -14.653 0.000) 14.689 12.427 ( 4.484 11.184 0.000) 12.049 12.547 ( 10.940 3.135 0.000) 11.380 12.787 ( 5.937 5.992 0.000) 8.435 12.899 ( 11.186 0.571 0.000) 11.201 13.314 ( -5.407 6.569 0.000) 8.508 13.713 ( 0.453 -0.550 0.000) 0.713 13.726 ( 0.222 -0.983 0.000) 1.008 13.769 ( -1.210 0.003 0.000) 1.210 25.898 ( 0.032 0.085 0.000) 0.090 25.915 ( 0.323 -0.088 0.000) 0.335 25.918 ( 0.090 0.345 0.000) 0.357 25.972 ( -0.498 -0.858 0.000) 0.992 ======================= Grid point 36 (19/76) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 18.203 19.338 0.000) 26.558 2.823 ( 19.341 20.172 0.000) 27.946 3.825 ( 2.964 1.422 0.000) 3.288 3.904 ( -1.733 2.580 0.000) 3.108 4.038 ( 1.551 2.133 0.000) 2.637 4.234 ( 2.891 0.834 0.000) 3.009 4.288 ( 0.196 -2.854 0.000) 2.861 5.093 ( 13.547 15.768 0.000) 20.788 5.238 ( 6.229 4.490 0.000) 7.678 5.823 ( 17.090 16.957 0.000) 24.075 6.126 ( 4.526 8.504 0.000) 9.633 6.172 ( 9.891 6.387 0.000) 11.774 7.578 ( -2.642 -2.722 0.000) 3.794 8.309 ( 1.696 -5.539 0.000) 5.792 8.399 ( -9.713 -7.836 0.000) 12.479 8.465 ( -15.937 -13.067 0.000) 20.609 9.223 ( -3.169 -5.100 0.000) 6.004 9.926 ( -12.831 12.896 0.000) 18.192 10.036 ( 8.145 -15.144 0.000) 17.195 10.712 ( -1.648 3.277 0.000) 3.668 11.103 ( -10.071 -6.063 0.000) 11.755 11.285 ( -12.878 -10.843 0.000) 16.835 11.424 ( -5.268 -10.410 0.000) 11.667 11.765 ( -5.920 -14.842 0.000) 15.979 12.518 ( 4.329 12.234 0.000) 12.978 12.718 ( 4.448 6.467 0.000) 7.849 12.923 ( 7.010 5.779 0.000) 9.085 13.073 ( 5.430 7.239 0.000) 9.049 13.287 ( 3.334 -0.712 0.000) 3.410 13.708 ( -1.896 -1.677 0.000) 2.531 13.733 ( 0.473 -1.452 0.000) 1.527 13.743 ( -0.405 -0.107 0.000) 0.419 25.900 ( 0.195 0.170 0.000) 0.259 25.918 ( -0.027 0.362 0.000) 0.363 25.921 ( 0.325 -0.062 0.000) 0.330 25.960 ( -0.618 -0.601 0.000) 0.862 ======================= Grid point 37 (20/76) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 16.114 16.746 0.000) 23.239 3.191 ( 15.734 16.899 0.000) 23.090 3.778 ( -8.795 10.653 0.000) 13.815 3.799 ( -6.426 8.076 0.000) 10.321 4.087 ( 5.571 -1.079 0.000) 5.675 4.282 ( 0.115 -6.340 0.000) 6.341 4.425 ( 10.746 -8.802 0.000) 13.891 4.941 ( -12.352 -8.660 0.000) 15.085 5.719 ( 23.287 20.720 0.000) 31.171 6.082 ( 6.950 14.112 0.000) 15.731 6.244 ( 6.288 11.894 0.000) 13.453 6.318 ( 4.172 11.730 0.000) 12.450 7.627 ( 7.078 -8.964 0.000) 11.422 8.135 ( -13.841 -9.133 0.000) 16.582 8.206 ( -8.339 -13.559 0.000) 15.918 8.277 ( -6.271 -13.020 0.000) 14.451 9.221 ( 4.370 5.669 0.000) 7.158 9.654 ( -13.379 12.881 0.000) 18.572 10.264 ( 13.513 -14.703 0.000) 19.969 10.724 ( 2.744 1.942 0.000) 3.362 10.865 ( -13.204 -9.918 0.000) 16.513 11.022 ( -11.870 -4.798 0.000) 12.803 11.381 ( 1.222 -10.907 0.000) 10.975 11.618 ( -7.906 -13.503 0.000) 15.648 12.602 ( 3.782 13.103 0.000) 13.638 12.731 ( -1.971 11.504 0.000) 11.672 13.060 ( 6.000 5.368 0.000) 8.051 13.157 ( 2.473 6.715 0.000) 7.156 13.394 ( 5.999 -3.180 0.000) 6.790 13.635 ( -4.795 -1.824 0.000) 5.131 13.745 ( 0.659 -1.792 0.000) 1.909 13.750 ( 0.477 -1.182 0.000) 1.275 25.905 ( 0.306 0.240 0.000) 0.389 25.916 ( -0.167 0.352 0.000) 0.390 25.928 ( 0.357 -0.064 0.000) 0.362 25.947 ( -0.598 -0.348 0.000) 0.692 ======================= Grid point 38 (21/76) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.372 ( -3.455 15.172 0.000) 15.561 3.372 ( 3.455 15.172 0.000) 15.561 3.656 ( -2.513 11.728 0.000) 11.994 3.656 ( 2.513 11.728 0.000) 11.994 4.220 ( -5.748 -5.478 0.000) 7.940 4.220 ( 5.748 -5.478 0.000) 7.940 4.674 ( -13.075 -8.933 0.000) 15.835 4.674 ( 13.075 -8.933 0.000) 15.835 6.063 ( -9.210 14.446 0.000) 17.132 6.063 ( 9.210 14.446 0.000) 17.132 6.341 ( -2.134 14.571 0.000) 14.727 6.341 ( 2.134 14.571 0.000) 14.727 7.846 ( -13.449 -10.327 0.000) 16.956 7.846 ( 13.449 -10.327 0.000) 16.956 8.152 ( -3.122 -15.136 0.000) 15.455 8.152 ( 3.122 -15.136 0.000) 15.455 9.394 ( -11.434 11.302 0.000) 16.077 9.394 ( 11.434 11.302 0.000) 16.077 10.566 ( -15.351 -13.924 0.000) 20.725 10.566 ( 15.351 -13.924 0.000) 20.725 10.825 ( -7.226 0.456 0.000) 7.240 10.825 ( 7.226 0.456 0.000) 7.240 11.465 ( -6.407 -12.004 0.000) 13.607 11.465 ( 6.407 -12.004 0.000) 13.607 12.674 ( -3.255 13.154 0.000) 13.551 12.674 ( 3.255 13.154 0.000) 13.551 13.154 ( -2.706 5.373 0.000) 6.016 13.154 ( 2.706 5.373 0.000) 6.016 13.520 ( -6.139 -2.327 0.000) 6.565 13.520 ( 6.139 -2.327 0.000) 6.565 13.754 ( -0.105 -1.730 0.000) 1.734 13.754 ( 0.105 -1.730 0.000) 1.734 25.912 ( -0.291 0.303 0.000) 0.420 25.912 ( 0.291 0.303 0.000) 0.420 25.936 ( -0.467 -0.154 0.000) 0.492 25.936 ( 0.467 -0.154 0.000) 0.492 ======================= Grid point 45 (22/76) ======================= q-point: ( 0.10 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( 9.797 22.658 0.000) 24.685 2.619 ( 8.296 22.615 0.000) 24.089 3.372 ( 7.952 -14.202 0.000) 16.277 3.376 ( 6.008 -14.216 0.000) 15.433 4.427 ( -14.999 11.983 0.000) 19.198 4.613 ( -2.973 15.813 0.000) 16.090 4.698 ( -12.347 1.417 0.000) 12.428 5.015 ( 10.370 37.333 0.000) 38.747 5.211 ( -2.939 -10.618 0.000) 11.018 5.290 ( 21.822 13.964 0.000) 25.907 5.624 ( 16.248 -2.966 0.000) 16.517 5.998 ( 2.564 -7.512 0.000) 7.938 8.138 ( 2.096 0.448 0.000) 2.143 8.278 ( -15.961 12.524 0.000) 20.289 8.400 ( -0.792 -11.195 0.000) 11.223 8.861 ( -13.454 -14.425 0.000) 19.726 9.162 ( 1.286 2.244 0.000) 2.586 9.588 ( 0.521 -15.690 0.000) 15.699 10.591 ( -6.336 10.497 0.000) 12.262 11.055 ( -5.328 8.979 0.000) 10.441 11.059 ( 4.542 -12.004 0.000) 12.835 11.453 ( -4.387 -6.106 0.000) 7.519 11.507 ( -6.037 -11.629 0.000) 13.103 11.628 ( -2.499 -10.282 0.000) 10.581 12.403 ( 9.703 5.559 0.000) 11.183 12.550 ( 3.302 9.131 0.000) 9.710 12.629 ( 7.930 -4.205 0.000) 8.976 12.756 ( 3.369 0.314 0.000) 3.384 13.559 ( -3.587 5.047 0.000) 6.192 13.699 ( -0.400 -1.768 0.000) 1.813 13.714 ( 0.029 1.068 0.000) 1.068 13.776 ( -0.467 -1.099 0.000) 1.194 25.900 ( -0.011 0.092 0.000) 0.093 25.905 ( 0.253 -0.155 0.000) 0.297 25.925 ( 0.081 0.578 0.000) 0.583 25.958 ( -0.133 -1.020 0.000) 1.028 ======================= Grid point 46 (23/76) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 13.807 20.592 0.000) 24.792 2.887 ( 15.556 20.789 0.000) 25.965 3.546 ( 10.100 -12.539 0.000) 16.101 3.582 ( 11.608 -13.146 0.000) 17.537 4.184 ( -8.424 9.537 0.000) 12.725 4.450 ( -11.032 -0.758 0.000) 11.058 4.530 ( -5.070 15.231 0.000) 16.053 5.117 ( -6.050 -12.341 0.000) 13.744 5.310 ( 17.703 32.213 0.000) 36.757 5.736 ( 20.771 12.761 0.000) 24.378 5.976 ( 17.052 1.111 0.000) 17.088 6.079 ( 5.375 -4.470 0.000) 6.991 7.911 ( -17.621 11.381 0.000) 20.977 8.181 ( 1.311 -2.437 0.000) 2.767 8.357 ( -3.926 -9.779 0.000) 10.538 8.522 ( -18.217 -15.841 0.000) 24.141 9.197 ( 2.120 3.269 0.000) 3.896 9.621 ( 3.194 -14.416 0.000) 14.766 10.434 ( -9.169 13.648 0.000) 16.442 10.924 ( -6.558 8.354 0.000) 10.621 11.058 ( -5.077 -14.682 0.000) 15.535 11.334 ( -6.836 -2.760 0.000) 7.372 11.352 ( -8.182 -11.211 0.000) 13.879 11.572 ( -3.233 -11.377 0.000) 11.828 12.631 ( 11.514 4.854 0.000) 12.495 12.638 ( 5.047 9.240 0.000) 10.528 12.845 ( 11.855 -4.564 0.000) 12.703 12.852 ( 5.761 0.122 0.000) 5.762 13.472 ( -4.337 7.581 0.000) 8.734 13.688 ( -0.591 -2.886 0.000) 2.946 13.711 ( -0.406 0.502 0.000) 0.645 13.759 ( -1.236 -0.996 0.000) 1.587 25.901 ( 0.136 0.219 0.000) 0.258 25.911 ( 0.314 -0.223 0.000) 0.385 25.926 ( 0.059 0.501 0.000) 0.505 25.954 ( -0.264 -0.833 0.000) 0.874 ======================= Grid point 47 (24/76) ======================= q-point: ( 0.30 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( 15.760 18.454 0.000) 24.268 3.220 ( 16.103 18.021 0.000) 24.167 3.766 ( 10.536 -8.544 0.000) 13.565 3.802 ( 8.777 -9.887 0.000) 13.221 4.085 ( -1.398 4.401 0.000) 4.618 4.261 ( -6.992 -1.403 0.000) 7.131 4.406 ( -6.936 12.896 0.000) 14.643 4.957 ( -9.487 -11.968 0.000) 15.272 5.719 ( 21.215 24.105 0.000) 32.111 6.113 ( 15.386 11.562 0.000) 19.246 6.221 ( 8.531 0.016 0.000) 8.531 6.296 ( 13.764 4.148 0.000) 14.375 7.619 ( -10.004 6.652 0.000) 12.013 8.151 ( -5.240 -7.014 0.000) 8.756 8.164 ( -15.739 -16.032 0.000) 22.467 8.224 ( -9.087 -8.698 0.000) 12.579 9.261 ( 4.746 7.416 0.000) 8.805 9.740 ( 8.626 -13.808 0.000) 16.281 10.214 ( -12.156 15.113 0.000) 19.396 10.818 ( -3.258 7.028 0.000) 7.746 10.875 ( -12.005 -15.382 0.000) 19.513 11.180 ( -8.015 0.730 0.000) 8.048 11.207 ( -5.259 -10.722 0.000) 11.942 11.482 ( -5.608 -12.358 0.000) 13.571 12.746 ( 5.238 9.843 0.000) 11.150 12.837 ( 7.791 5.607 0.000) 9.599 12.981 ( 6.568 -0.315 0.000) 6.575 13.067 ( 8.965 -4.812 0.000) 10.175 13.406 ( -1.465 8.924 0.000) 9.043 13.679 ( -0.144 -3.886 0.000) 3.889 13.688 ( -2.177 -0.081 0.000) 2.178 13.731 ( -1.170 -1.103 0.000) 1.608 25.905 ( 0.266 0.308 0.000) 0.407 25.918 ( 0.335 -0.244 0.000) 0.414 25.926 ( -0.053 0.427 0.000) 0.431 25.948 ( -0.363 -0.598 0.000) 0.699 ======================= Grid point 48 (25/76) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.475 ( 14.185 16.636 0.000) 21.863 3.520 ( 12.603 14.559 0.000) 19.257 3.903 ( 0.317 -0.991 0.000) 1.040 3.906 ( 0.765 1.205 0.000) 1.427 4.090 ( 1.046 0.634 0.000) 1.223 4.238 ( 7.002 -8.326 0.000) 10.879 4.260 ( -6.663 6.251 0.000) 9.136 4.731 ( -12.333 -11.597 0.000) 16.930 6.130 ( 17.280 17.943 0.000) 24.911 6.343 ( 6.578 11.636 0.000) 13.367 6.416 ( 9.680 4.350 0.000) 10.613 6.520 ( 7.344 6.234 0.000) 9.633 7.525 ( 1.242 -0.279 0.000) 1.273 7.909 ( -8.303 -15.039 0.000) 17.179 7.953 ( -13.423 -7.599 0.000) 15.424 8.009 ( -10.597 -11.214 0.000) 15.429 9.412 ( 10.086 11.909 0.000) 15.606 9.944 ( -13.884 15.159 0.000) 20.557 9.969 ( 13.384 -14.184 0.000) 19.502 10.591 ( -15.176 -15.267 0.000) 21.527 10.800 ( 1.540 5.671 0.000) 5.877 11.015 ( -7.776 3.131 0.000) 8.382 11.157 ( 0.597 -10.667 0.000) 10.684 11.351 ( -6.796 -12.092 0.000) 13.871 12.845 ( 4.227 10.466 0.000) 11.288 12.930 ( 1.350 8.173 0.000) 8.284 13.109 ( 5.521 -0.978 0.000) 5.607 13.192 ( 2.990 -3.746 0.000) 4.793 13.427 ( 3.356 6.510 0.000) 7.324 13.620 ( -4.282 0.706 0.000) 4.339 13.684 ( 0.585 -4.251 0.000) 4.291 13.714 ( -0.681 -2.334 0.000) 2.431 25.911 ( 0.343 0.344 0.000) 0.485 25.924 ( -0.200 0.373 0.000) 0.423 25.925 ( 0.339 -0.242 0.000) 0.417 25.940 ( -0.392 -0.390 0.000) 0.553 ======================= Grid point 49 (26/76) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.679 ( -1.375 13.647 0.000) 13.716 3.679 ( 1.375 13.647 0.000) 13.716 3.856 ( -0.069 7.017 0.000) 7.018 3.856 ( 0.069 7.017 0.000) 7.018 4.150 ( -4.232 -0.877 0.000) 4.322 4.150 ( 4.232 -0.877 0.000) 4.322 4.466 ( -13.039 -11.184 0.000) 17.178 4.466 ( 13.039 -11.184 0.000) 17.178 6.365 ( -4.955 14.072 0.000) 14.919 6.365 ( 4.955 14.072 0.000) 14.919 6.565 ( -3.315 6.645 0.000) 7.426 6.565 ( 3.315 6.645 0.000) 7.426 7.670 ( -12.109 -5.770 0.000) 13.414 7.670 ( 12.109 -5.770 0.000) 13.414 7.852 ( -3.097 -13.470 0.000) 13.821 7.852 ( 3.097 -13.470 0.000) 13.821 9.659 ( -13.452 14.205 0.000) 19.563 9.659 ( 13.452 14.205 0.000) 19.563 10.271 ( -15.609 -14.792 0.000) 21.505 10.271 ( 15.609 -14.792 0.000) 21.505 10.875 ( -5.538 4.598 0.000) 7.198 10.875 ( 5.538 4.598 0.000) 7.198 11.222 ( -5.249 -11.300 0.000) 12.460 11.222 ( 5.249 -11.300 0.000) 12.460 12.914 ( -2.366 10.198 0.000) 10.468 12.914 ( 2.366 10.198 0.000) 10.468 13.194 ( -2.432 -2.011 0.000) 3.156 13.194 ( 2.432 -2.011 0.000) 3.156 13.521 ( -5.135 2.816 0.000) 5.856 13.521 ( 5.135 2.816 0.000) 5.856 13.699 ( -0.770 -3.654 0.000) 3.734 13.699 ( 0.770 -3.654 0.000) 3.734 25.918 ( -0.322 0.350 0.000) 0.475 25.918 ( 0.322 0.350 0.000) 0.475 25.932 ( -0.361 -0.271 0.000) 0.451 25.932 ( 0.361 -0.271 0.000) 0.451 ======================= Grid point 57 (27/76) ======================= q-point: ( 0.10 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.038 ( 8.682 -18.345 0.000) 20.296 3.038 ( 8.682 18.345 0.000) 20.296 3.041 ( 7.009 -18.462 0.000) 19.748 3.041 ( 7.009 18.462 0.000) 19.748 4.633 ( -14.915 -7.289 0.000) 16.601 4.633 ( -14.915 7.289 0.000) 16.601 4.923 ( -2.679 -14.462 0.000) 14.708 4.923 ( -2.679 14.462 0.000) 14.708 5.518 ( 20.027 -7.998 0.000) 21.565 5.518 ( 20.027 7.998 0.000) 21.565 5.680 ( 5.366 -23.873 0.000) 24.469 5.680 ( 5.366 23.873 0.000) 24.469 8.205 ( 0.451 -6.757 0.000) 6.772 8.205 ( 0.451 6.757 0.000) 6.772 8.559 ( -15.049 -14.593 0.000) 20.963 8.559 ( -15.049 14.593 0.000) 20.963 9.310 ( 1.236 -11.101 0.000) 11.170 9.310 ( 1.236 11.101 0.000) 11.170 10.814 ( -1.294 -11.440 0.000) 11.513 10.814 ( -1.294 11.440 0.000) 11.513 11.267 ( -5.666 -11.375 0.000) 12.708 11.267 ( -5.666 11.375 0.000) 12.708 11.455 ( -2.405 -5.446 0.000) 5.953 11.455 ( -2.405 5.446 0.000) 5.953 12.523 ( 8.392 -5.851 0.000) 10.230 12.523 ( 8.392 5.851 0.000) 10.230 12.702 ( 3.275 -5.353 0.000) 6.276 12.702 ( 3.275 5.353 0.000) 6.276 13.646 ( -1.667 -3.407 0.000) 3.793 13.646 ( -1.667 3.407 0.000) 3.793 13.745 ( -0.294 -1.755 0.000) 1.779 13.745 ( -0.294 1.755 0.000) 1.779 25.902 ( 0.132 -0.153 0.000) 0.203 25.902 ( 0.132 0.153 0.000) 0.203 25.939 ( -0.008 -0.832 0.000) 0.832 25.939 ( -0.008 0.832 0.000) 0.832 ======================= Grid point 59 (28/76) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 11.951 -17.074 0.000) 20.841 3.240 ( 11.951 17.074 0.000) 20.841 3.274 ( 13.437 -16.940 0.000) 21.622 3.274 ( 13.437 16.940 0.000) 21.622 4.364 ( -10.813 -7.196 0.000) 12.988 4.364 ( -10.813 7.196 0.000) 12.988 4.838 ( -5.714 -14.541 0.000) 15.623 4.838 ( -5.714 14.541 0.000) 15.623 5.844 ( 10.441 -18.889 0.000) 21.583 5.844 ( 10.441 18.889 0.000) 21.583 5.931 ( 19.448 -5.969 0.000) 20.344 5.931 ( 19.448 5.969 0.000) 20.344 8.192 ( -18.920 -15.555 0.000) 24.493 8.192 ( -18.920 15.555 0.000) 24.493 8.196 ( -1.971 -4.712 0.000) 5.108 8.196 ( -1.971 4.712 0.000) 5.108 9.356 ( 3.584 -11.055 0.000) 11.621 9.356 ( 3.584 11.055 0.000) 11.621 10.734 ( -6.795 -15.623 0.000) 17.037 10.734 ( -6.795 15.623 0.000) 17.037 11.123 ( -7.485 -10.779 0.000) 13.122 11.123 ( -7.485 10.779 0.000) 13.122 11.384 ( -4.510 -6.490 0.000) 7.903 11.384 ( -4.510 6.490 0.000) 7.903 12.739 ( 11.491 -5.465 0.000) 12.724 12.739 ( 11.491 5.465 0.000) 12.724 12.794 ( 5.402 -5.551 0.000) 7.746 12.794 ( 5.402 5.551 0.000) 7.746 13.605 ( -2.112 -5.261 0.000) 5.669 13.605 ( -2.112 5.261 0.000) 5.669 13.732 ( -0.973 -1.397 0.000) 1.703 13.732 ( -0.973 1.397 0.000) 1.703 25.906 ( 0.243 -0.273 0.000) 0.365 25.906 ( 0.243 0.273 0.000) 0.365 25.938 ( -0.066 -0.688 0.000) 0.692 25.938 ( -0.066 0.688 0.000) 0.692 ======================= Grid point 61 (29/76) ======================= q-point: ( 0.30 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( 13.979 -15.318 0.000) 20.738 3.511 ( 13.979 15.318 0.000) 20.738 3.552 ( 12.811 -14.291 0.000) 19.193 3.552 ( 12.811 14.291 0.000) 19.193 4.194 ( -5.864 -4.999 0.000) 7.706 4.194 ( -5.864 4.999 0.000) 7.706 4.688 ( -8.876 -13.908 0.000) 16.499 4.688 ( -8.876 13.908 0.000) 16.499 6.100 ( 14.192 -12.307 0.000) 18.785 6.100 ( 14.192 12.307 0.000) 18.785 6.290 ( 15.068 -5.017 0.000) 15.882 6.290 ( 15.068 5.017 0.000) 15.882 7.840 ( -14.406 -14.339 0.000) 20.325 7.840 ( -14.406 14.339 0.000) 20.325 8.097 ( -8.086 -2.349 0.000) 8.421 8.097 ( -8.086 2.349 0.000) 8.421 9.471 ( 7.888 -12.185 0.000) 14.515 9.471 ( 7.888 12.185 0.000) 14.515 10.540 ( -11.789 -16.497 0.000) 20.276 10.540 ( -11.789 16.497 0.000) 20.276 10.993 ( -4.538 -9.787 0.000) 10.788 10.993 ( -4.538 9.787 0.000) 10.788 11.272 ( -6.250 -7.733 0.000) 9.943 11.272 ( -6.250 7.733 0.000) 9.943 12.913 ( 5.924 -6.085 0.000) 8.492 12.913 ( 5.924 6.085 0.000) 8.492 12.954 ( 8.758 -5.768 0.000) 10.487 12.954 ( 8.758 5.768 0.000) 10.487 13.571 ( -0.967 -6.730 0.000) 6.799 13.571 ( -0.967 6.730 0.000) 6.799 13.703 ( -1.831 -1.339 0.000) 2.269 13.703 ( -1.831 1.339 0.000) 2.269 25.912 ( 0.316 -0.338 0.000) 0.463 25.912 ( 0.316 0.338 0.000) 0.463 25.936 ( -0.165 -0.522 0.000) 0.547 25.936 ( -0.165 0.522 0.000) 0.547 ======================= Grid point 63 (30/76) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.773 ( 8.357 -9.924 0.000) 12.974 3.773 ( 8.357 9.924 0.000) 12.974 3.783 ( 11.133 -12.347 0.000) 16.625 3.783 ( 11.133 12.347 0.000) 16.625 4.126 ( -0.179 -3.181 0.000) 3.187 4.126 ( -0.179 3.181 0.000) 3.187 4.478 ( -11.429 -12.626 0.000) 17.031 4.478 ( -11.429 12.626 0.000) 17.031 6.395 ( 13.366 -6.971 0.000) 15.074 6.395 ( 13.366 6.971 0.000) 15.074 6.530 ( 7.790 -5.286 0.000) 9.414 6.530 ( 7.790 5.286 0.000) 9.414 7.632 ( -5.225 -10.510 0.000) 11.738 7.632 ( -5.225 10.510 0.000) 11.738 7.875 ( -12.557 -1.143 0.000) 12.609 7.875 ( -12.557 1.143 0.000) 12.609 9.681 ( 12.354 -13.828 0.000) 18.543 9.681 ( 12.354 13.828 0.000) 18.543 10.266 ( -14.486 -16.053 0.000) 21.623 10.266 ( -14.486 16.053 0.000) 21.623 10.953 ( 0.681 -8.984 0.000) 9.010 10.953 ( 0.681 8.984 0.000) 9.010 11.137 ( -6.681 -8.473 0.000) 10.790 11.137 ( -6.681 8.473 0.000) 10.790 13.024 ( 4.678 -6.805 0.000) 8.258 13.024 ( 4.678 6.805 0.000) 8.258 13.079 ( 3.255 -6.524 0.000) 7.291 13.079 ( 3.255 6.524 0.000) 7.291 13.572 ( 1.077 -6.614 0.000) 6.701 13.572 ( 1.077 6.614 0.000) 6.701 13.659 ( -2.410 -2.701 0.000) 3.620 13.659 ( -2.410 2.701 0.000) 3.620 25.919 ( 0.344 -0.350 0.000) 0.490 25.919 ( 0.344 0.350 0.000) 0.490 25.932 ( -0.262 -0.393 0.000) 0.473 25.932 ( -0.262 0.393 0.000) 0.473 ======================= Grid point 65 (31/76) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.882 ( -1.619 -5.109 0.000) 5.359 3.882 ( 1.619 -5.109 0.000) 5.359 3.882 ( -1.619 5.109 0.000) 5.359 3.882 ( 1.619 5.109 0.000) 5.359 4.240 ( -10.652 -9.559 0.000) 14.312 4.240 ( 10.652 -9.559 0.000) 14.312 4.240 ( -10.652 9.559 0.000) 14.312 4.240 ( 10.652 9.559 0.000) 14.312 6.582 ( -3.457 -5.516 0.000) 6.510 6.582 ( 3.457 -5.516 0.000) 6.510 6.582 ( -3.457 5.516 0.000) 6.510 6.582 ( 3.457 5.516 0.000) 6.510 7.652 ( -7.180 -4.755 0.000) 8.612 7.652 ( 7.180 -4.755 0.000) 8.612 7.652 ( -7.180 4.755 0.000) 8.612 7.652 ( 7.180 4.755 0.000) 8.612 9.963 ( -14.716 -15.124 0.000) 21.102 9.963 ( 14.716 -15.124 0.000) 21.102 9.963 ( -14.716 15.124 0.000) 21.102 9.963 ( 14.716 15.124 0.000) 21.102 11.014 ( -4.887 -8.719 0.000) 9.995 11.014 ( 4.887 -8.719 0.000) 9.995 11.014 ( -4.887 8.719 0.000) 9.995 11.014 ( 4.887 8.719 0.000) 9.995 13.092 ( -1.640 -7.149 0.000) 7.335 13.092 ( 1.640 -7.149 0.000) 7.335 13.092 ( -1.640 7.149 0.000) 7.335 13.092 ( 1.640 7.149 0.000) 7.335 13.609 ( -2.337 -4.880 0.000) 5.411 13.609 ( 2.337 -4.880 0.000) 5.411 13.609 ( -2.337 4.880 0.000) 5.411 13.609 ( 2.337 4.880 0.000) 5.411 25.926 ( -0.326 -0.345 0.000) 0.475 25.926 ( 0.326 -0.345 0.000) 0.475 25.926 ( -0.326 0.345 0.000) 0.475 25.926 ( 0.326 0.345 0.000) 0.475 ======================= Grid point 133 (32/76) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 18.615 18.615 18.615) 32.242 1.196 ( 18.615 18.615 18.615) 32.242 2.366 ( 36.998 36.998 36.998) 64.083 3.760 ( -1.706 -1.706 -1.706) 2.954 3.760 ( -1.706 -1.706 -1.706) 2.954 3.902 ( 0.669 0.669 0.669) 1.159 4.174 ( 10.089 10.089 10.089) 17.475 4.174 ( 10.089 10.089 10.089) 17.475 4.382 ( 2.527 2.527 2.527) 4.377 5.716 ( 0.091 0.091 0.091) 0.157 5.716 ( 0.091 0.091 0.091) 0.157 5.825 ( 2.505 2.505 2.505) 4.339 7.899 ( -0.906 -0.906 -0.906) 1.570 7.899 ( -0.906 -0.906 -0.906) 1.570 8.816 ( -1.882 -1.882 -1.882) 3.259 9.454 ( -5.121 -5.121 -5.121) 8.870 9.935 ( -7.335 -7.335 -7.335) 12.704 9.935 ( -7.335 -7.335 -7.335) 12.704 10.685 ( -4.629 -4.629 -4.629) 8.018 10.685 ( -4.629 -4.629 -4.629) 8.018 11.651 ( -2.731 -2.731 -2.731) 4.729 11.877 ( 0.589 0.589 0.589) 1.020 11.877 ( 0.589 0.589 0.589) 1.020 12.257 ( -1.630 -1.630 -1.630) 2.822 12.257 ( -1.630 -1.630 -1.630) 2.822 12.286 ( 8.333 8.333 8.333) 14.433 12.548 ( 2.353 2.353 2.353) 4.075 12.548 ( 2.353 2.353 2.353) 4.075 13.235 ( -3.031 -3.031 -3.031) 5.249 13.703 ( -0.227 -0.227 -0.227) 0.393 13.737 ( 0.685 0.685 0.685) 1.187 13.737 ( 0.685 0.685 0.685) 1.187 25.902 ( -0.094 -0.094 -0.094) 0.162 25.909 ( 0.101 0.101 0.101) 0.174 25.909 ( 0.101 0.101 0.101) 0.174 26.009 ( -0.464 -0.464 -0.464) 0.804 ======================= Grid point 134 (33/76) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 24.148 11.695 11.915) 29.358 1.695 ( 27.475 12.215 12.279) 32.479 3.258 ( 46.576 24.468 24.537) 58.052 3.703 ( -4.193 -1.018 -1.168) 4.470 3.820 ( 7.063 -6.399 -4.909) 10.721 3.898 ( -1.358 3.772 3.095) 5.065 4.198 ( 0.792 8.180 6.069) 10.217 4.533 ( 11.368 -2.325 8.485) 14.374 4.553 ( 18.706 12.270 2.603) 22.522 5.639 ( -4.819 2.070 2.417) 5.775 5.744 ( -0.264 3.485 2.844) 4.506 5.927 ( 7.004 1.997 2.503) 7.702 7.879 ( 2.723 -5.391 -3.256) 6.862 7.988 ( 5.448 -1.444 -4.365) 7.129 8.746 ( -5.237 -2.137 -2.100) 6.034 9.270 ( -12.692 -6.579 -0.896) 14.323 9.623 ( -15.345 2.522 -10.066) 18.524 9.922 ( -2.095 -18.557 -8.335) 20.450 10.446 ( -9.668 2.387 -3.687) 10.618 10.708 ( 1.075 -9.778 -6.073) 11.560 11.529 ( -8.645 -0.150 0.781) 8.682 11.823 ( -5.645 -2.074 -4.160) 7.313 11.880 ( -3.799 -6.638 -4.641) 8.946 12.100 ( -4.863 4.834 10.156) 12.254 12.282 ( 0.767 12.998 -0.682) 13.039 12.459 ( 0.552 4.058 4.381) 5.997 12.533 ( 1.725 2.572 5.421) 6.243 12.643 ( 6.884 0.607 6.553) 9.523 13.270 ( 5.556 -5.286 -6.987) 10.374 13.704 ( 0.190 -0.372 -0.594) 0.726 13.734 ( -0.186 0.945 0.724) 1.205 13.763 ( 1.021 -0.228 0.063) 1.048 25.900 ( -0.090 -0.045 -0.077) 0.127 25.909 ( 0.023 0.118 0.225) 0.255 25.913 ( 0.214 0.158 0.080) 0.278 25.996 ( -0.817 -0.375 -0.374) 0.974 ======================= Grid point 135 (34/76) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 23.647 6.840 7.446) 25.718 2.259 ( 26.658 10.171 10.543) 30.418 3.550 ( -8.983 -0.265 0.328) 8.993 3.782 ( -8.162 7.988 8.288) 14.111 4.020 ( 13.599 -8.401 -6.639) 17.308 4.215 ( 27.201 7.637 2.005) 28.324 4.327 ( 24.346 6.474 9.281) 26.847 4.740 ( 8.053 1.828 0.412) 8.268 4.916 ( 14.113 4.170 4.919) 15.516 5.535 ( -3.951 7.134 6.630) 10.510 5.742 ( 0.548 7.445 8.536) 11.340 6.056 ( 4.249 2.976 2.932) 5.959 7.978 ( 5.795 -9.448 -1.842) 11.235 8.116 ( 7.092 1.881 -9.482) 11.989 8.594 ( -9.491 -2.475 -2.068) 10.024 8.982 ( -13.378 -10.519 0.618) 17.030 9.340 ( -12.379 5.573 -11.981) 18.106 9.747 ( -14.148 -16.231 -3.439) 21.805 10.401 ( 4.746 -0.661 -8.659) 9.897 10.742 ( 2.329 -13.269 -6.862) 15.119 11.323 ( -10.814 1.334 5.325) 12.128 11.651 ( -10.781 -4.274 -3.325) 12.064 11.724 ( -8.428 0.611 -4.701) 9.670 12.027 ( -6.274 11.656 2.086) 13.400 12.240 ( -0.604 3.753 7.896) 8.763 12.517 ( 2.952 -2.462 4.654) 6.036 12.570 ( 3.596 5.349 5.594) 8.535 12.799 ( 6.730 5.230 4.755) 9.760 13.403 ( 6.577 -3.693 -5.516) 9.345 13.709 ( 0.373 0.143 -0.711) 0.816 13.727 ( -0.659 0.721 0.184) 0.994 13.774 ( 0.059 -0.951 -0.336) 1.010 25.899 ( 0.024 0.007 -0.059) 0.065 25.909 ( -0.051 0.134 0.288) 0.321 25.918 ( 0.310 0.197 0.099) 0.381 25.977 ( -0.985 -0.254 -0.245) 1.046 ======================= Grid point 136 (35/76) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 20.609 3.522 4.733) 21.437 2.766 ( 22.228 9.077 10.368) 26.152 3.326 ( -12.497 1.663 1.237) 12.667 3.549 ( -13.821 10.195 9.741) 19.744 4.310 ( 14.048 -11.042 -8.605) 19.832 4.435 ( 7.842 -5.841 -8.884) 13.211 4.828 ( 1.888 -1.767 -2.884) 3.874 5.017 ( -4.613 -5.098 -3.625) 7.772 5.129 ( 35.863 11.294 10.803) 39.121 5.572 ( 7.844 16.339 16.005) 24.179 5.758 ( 0.147 12.084 12.977) 17.732 6.050 ( -5.875 5.251 4.614) 9.131 8.071 ( 3.366 -6.611 1.805) 7.635 8.294 ( 9.424 1.032 -14.403) 17.243 8.379 ( -9.688 -1.952 -1.685) 10.025 8.766 ( -8.703 -9.890 -4.293) 13.856 9.137 ( -5.497 0.601 -8.587) 10.213 9.433 ( -15.002 -13.440 -1.566) 20.202 10.553 ( 8.542 -4.450 -10.103) 13.959 10.791 ( 1.188 -16.782 -9.429) 19.286 11.130 ( -5.862 2.738 7.932) 10.236 11.406 ( -12.460 -4.830 -0.834) 13.390 11.614 ( -1.413 8.814 -2.509) 9.273 11.841 ( -9.854 13.647 -1.184) 16.874 12.298 ( 4.691 -3.166 9.022) 10.650 12.489 ( -3.460 -7.823 7.356) 11.282 12.716 ( 7.703 10.249 2.619) 13.085 12.884 ( 1.157 7.699 3.550) 8.557 13.526 ( 5.387 -2.905 -2.997) 6.815 13.693 ( -2.379 -0.605 -0.514) 2.508 13.727 ( 0.993 0.931 -0.794) 1.576 13.768 ( -0.608 -0.674 -0.676) 1.132 25.901 ( 0.129 0.085 0.020) 0.156 25.907 ( -0.136 0.165 0.255) 0.333 25.926 ( 0.516 0.130 0.085) 0.539 25.957 ( -0.951 -0.121 -0.106) 0.965 ======================= Grid point 137 (36/76) ======================= q-point: (-0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( -13.174 0.782 4.192) 13.847 2.970 ( 13.174 0.782 4.192) 13.847 3.236 ( -14.582 11.282 8.694) 20.384 3.236 ( 14.582 11.282 8.694) 20.384 4.514 ( -2.830 -9.598 -9.908) 14.082 4.514 ( 2.830 -9.598 -9.908) 14.082 4.872 ( -5.340 -4.106 -3.939) 7.803 4.872 ( 5.340 -4.106 -3.939) 7.803 5.663 ( -10.872 10.299 12.318) 19.391 5.663 ( 10.872 10.299 12.318) 19.391 5.807 ( -14.400 12.995 10.650) 22.128 5.807 ( 14.400 12.995 10.650) 22.128 8.170 ( -7.358 -3.490 0.453) 8.156 8.170 ( 7.358 -3.490 0.453) 8.156 8.551 ( -12.291 -1.810 -12.726) 17.785 8.551 ( 12.291 -1.810 -12.726) 17.785 9.178 ( -8.701 -10.113 -2.387) 13.553 9.178 ( 8.701 -10.113 -2.387) 13.553 10.720 ( -7.230 -9.549 -9.466) 15.266 10.720 ( 7.230 -9.549 -9.466) 15.266 11.173 ( -8.937 -2.814 3.493) 10.000 11.173 ( 8.937 -2.814 3.493) 10.000 11.669 ( -6.229 12.447 -1.436) 13.993 11.669 ( 6.229 12.447 -1.436) 13.993 12.400 ( -4.929 -5.963 7.960) 11.100 12.400 ( 4.929 -5.963 7.960) 11.100 12.846 ( -4.525 9.157 2.769) 10.583 12.846 ( 4.525 9.157 2.769) 10.583 13.625 ( -4.193 -1.961 -1.317) 4.813 13.625 ( 4.193 -1.961 -1.317) 4.813 13.750 ( -1.094 0.382 -0.884) 1.457 13.750 ( 1.094 0.382 -0.884) 1.457 25.904 ( -0.169 0.151 0.146) 0.269 25.904 ( 0.169 0.151 0.146) 0.269 25.939 ( -0.763 0.011 0.014) 0.763 25.939 ( 0.763 0.011 0.014) 0.763 ======================= Grid point 145 (37/76) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 19.427 19.918 6.956) 28.680 2.031 ( 21.042 20.880 8.141) 30.741 3.713 ( -0.585 3.460 -2.630) 4.385 3.733 ( 3.145 1.492 -5.081) 6.159 3.833 ( 14.280 11.774 3.007) 18.751 4.015 ( 19.801 19.664 13.272) 30.902 4.394 ( -3.686 4.933 7.703) 9.863 4.407 ( 8.438 -0.355 16.866) 18.862 4.889 ( 15.043 15.208 -9.335) 23.339 5.646 ( 0.213 0.057 11.013) 11.015 5.854 ( 5.273 5.534 -0.824) 7.688 6.012 ( 6.416 6.539 6.870) 11.451 7.751 ( -4.234 -3.655 3.056) 6.374 8.041 ( 5.854 4.317 -10.639) 12.888 8.671 ( -5.570 -5.476 -2.619) 8.239 9.102 ( -15.066 -9.764 4.228) 18.444 9.497 ( -2.960 -19.297 -8.771) 21.403 9.713 ( -11.264 2.766 -18.570) 21.895 10.328 ( -6.535 -11.781 0.268) 13.475 10.583 ( -5.162 -1.722 -12.668) 13.787 11.475 ( -5.813 -4.705 4.489) 8.722 11.731 ( -4.623 -7.291 -1.575) 8.775 11.748 ( -8.103 -6.219 -1.703) 10.356 12.234 ( 1.573 7.583 4.872) 9.150 12.313 ( 2.787 -9.962 9.514) 14.054 12.501 ( 1.226 5.112 4.296) 6.789 12.698 ( 8.284 5.213 5.581) 11.267 12.769 ( 3.811 12.139 0.508) 12.733 13.189 ( 2.035 -0.877 -7.021) 7.362 13.699 ( 0.195 -0.037 -1.425) 1.439 13.745 ( 0.303 -0.338 0.534) 0.701 13.761 ( -0.487 0.183 -0.346) 0.625 25.898 ( -0.028 -0.045 0.048) 0.071 25.913 ( 0.093 0.223 0.167) 0.293 25.916 ( 0.256 0.140 0.096) 0.307 25.985 ( -0.663 -0.660 -0.289) 0.979 ======================= Grid point 146 (38/76) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 19.143 16.668 3.263) 25.591 2.517 ( 24.419 14.734 7.070) 29.383 3.612 ( -7.397 6.019 -5.151) 10.838 3.845 ( 5.605 -2.149 -1.700) 6.239 3.942 ( 2.506 0.509 -2.259) 3.412 4.266 ( -1.455 2.524 0.384) 2.939 4.557 ( 11.414 -4.761 11.334) 16.775 4.768 ( 31.461 20.943 17.042) 41.459 5.073 ( 1.725 4.347 -13.641) 14.421 5.721 ( 8.074 12.191 16.090) 21.742 5.947 ( 4.656 10.878 4.710) 12.735 6.159 ( 6.260 7.181 8.031) 12.460 7.749 ( 3.675 -10.524 2.339) 11.390 8.182 ( 7.270 3.580 -12.080) 14.546 8.511 ( -9.776 -5.780 -2.466) 11.621 8.766 ( -15.674 -10.621 4.058) 19.364 9.373 ( -10.254 -18.447 -6.961) 22.223 9.475 ( -12.047 7.375 -17.970) 22.857 10.261 ( 1.299 -13.524 -8.570) 16.063 10.508 ( -2.229 -7.314 -15.062) 16.892 11.319 ( -8.510 -1.537 8.750) 12.302 11.553 ( -10.646 -5.260 2.998) 12.247 11.655 ( -2.187 -6.341 2.203) 7.060 12.194 ( -7.173 -1.240 9.044) 11.609 12.319 ( 0.773 2.187 8.707) 9.010 12.516 ( -0.895 10.559 -1.907) 10.767 12.783 ( 4.800 10.791 1.550) 11.912 12.921 ( 8.196 6.995 4.155) 11.548 13.312 ( 7.397 -4.702 -5.076) 10.128 13.709 ( 0.568 -0.042 -1.821) 1.908 13.737 ( -1.688 -0.598 -0.412) 1.838 13.750 ( 0.179 -0.838 -0.349) 0.926 25.899 ( 0.115 0.045 0.073) 0.144 25.914 ( -0.024 0.304 0.229) 0.381 25.922 ( 0.313 0.153 0.113) 0.367 25.970 ( -0.804 -0.448 -0.166) 0.935 ======================= Grid point 147 (39/76) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 17.233 12.615 0.465) 21.362 2.981 ( 19.330 11.930 7.881) 24.043 3.434 ( -8.802 8.349 -3.977) 12.767 3.755 ( -11.434 9.045 8.074) 16.665 4.113 ( 11.683 -7.031 -5.153) 14.577 4.322 ( 4.293 -5.471 -7.587) 10.292 4.668 ( 2.716 -9.757 3.287) 10.648 4.960 ( -8.914 -3.778 -9.910) 13.854 5.448 ( 28.964 18.827 12.494) 36.736 5.920 ( 8.413 16.457 14.596) 23.551 6.045 ( 4.415 14.793 9.065) 17.903 6.220 ( -0.803 11.207 10.056) 15.079 7.875 ( 7.877 -11.700 1.966) 14.241 8.266 ( -7.425 -4.791 -4.764) 10.039 8.336 ( 0.908 -2.806 -7.521) 8.078 8.523 ( -6.995 -12.012 1.125) 13.946 9.134 ( -10.560 -12.339 -7.670) 17.961 9.223 ( -11.614 6.558 -17.188) 21.756 10.356 ( 6.297 -15.619 -16.445) 23.538 10.483 ( -0.587 -11.393 -17.957) 21.275 11.168 ( -5.002 0.967 12.787) 13.764 11.328 ( -10.664 -2.973 8.370) 13.879 11.663 ( 3.219 -3.890 5.963) 7.814 11.989 ( -10.981 -2.954 9.617) 14.893 12.362 ( 2.741 8.631 4.084) 9.934 12.476 ( -2.513 9.219 0.565) 9.572 12.912 ( 6.636 8.689 0.678) 10.954 13.037 ( 2.542 7.209 3.035) 8.225 13.451 ( 6.218 -4.155 -2.567) 7.906 13.670 ( -3.914 -1.727 -0.564) 4.315 13.736 ( 1.002 -0.298 -1.844) 2.120 13.755 ( 0.150 -0.593 -1.216) 1.361 25.903 ( 0.236 0.152 0.111) 0.302 25.912 ( -0.144 0.311 0.240) 0.418 25.929 ( 0.415 0.121 0.120) 0.448 25.953 ( -0.769 -0.223 -0.035) 0.801 ======================= Grid point 148 (40/76) ======================= q-point: (-0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -11.257 9.503 0.072) 14.732 3.077 ( 11.257 9.503 0.072) 14.732 3.475 ( -14.035 11.496 6.449) 19.254 3.475 ( 14.035 11.496 6.449) 19.254 4.317 ( -6.196 -8.559 -5.452) 11.890 4.317 ( 6.196 -8.559 -5.452) 11.890 4.765 ( -8.098 -6.366 -5.402) 11.631 4.765 ( 8.098 -6.366 -5.402) 11.631 5.895 ( -12.808 12.845 10.047) 20.736 5.895 ( 12.808 12.845 10.047) 20.736 6.147 ( -5.132 17.869 13.039) 22.708 6.147 ( 5.132 17.869 13.039) 22.708 8.055 ( -9.814 -7.843 0.815) 12.589 8.055 ( 9.814 -7.843 0.815) 12.589 8.420 ( -5.103 -11.456 -4.669) 13.382 8.420 ( 5.103 -11.456 -4.669) 13.382 9.050 ( -3.484 -0.053 -13.663) 14.100 9.050 ( 3.484 -0.053 -13.663) 14.100 10.457 ( -2.780 -14.787 -20.092) 25.101 10.457 ( 2.780 -14.787 -20.092) 25.101 11.159 ( -4.559 0.354 13.599) 14.348 11.159 ( 4.559 0.354 13.599) 14.348 11.785 ( -8.394 -2.607 7.994) 11.881 11.785 ( 8.394 -2.607 7.994) 11.881 12.420 ( -2.863 8.787 2.396) 9.547 12.420 ( 2.863 8.787 2.396) 9.547 13.023 ( -3.549 7.813 1.439) 8.701 13.023 ( 3.549 7.813 1.439) 8.701 13.572 ( -5.477 -3.031 -1.006) 6.340 13.572 ( 5.477 -3.031 -1.006) 6.340 13.752 ( -0.469 -0.370 -1.725) 1.826 13.752 ( 0.469 -0.370 -1.725) 1.826 25.908 ( -0.242 0.256 0.181) 0.396 25.908 ( 0.242 0.256 0.181) 0.396 25.939 ( -0.599 -0.018 0.072) 0.604 25.939 ( 0.599 -0.018 0.072) 0.604 ======================= Grid point 156 (41/76) ======================= q-point: ( 0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 16.874 19.672 2.851) 26.074 2.521 ( 14.625 24.894 6.747) 29.650 3.623 ( 6.394 -7.521 -5.195) 11.155 3.889 ( -4.835 9.946 -7.651) 13.448 3.899 ( 2.098 -0.943 1.953) 3.018 4.238 ( 3.816 -1.465 3.403) 5.319 4.578 ( -9.619 6.378 10.454) 15.572 4.748 ( 25.528 34.986 16.551) 46.364 5.078 ( 4.054 1.849 -12.904) 13.652 5.715 ( 12.314 7.920 16.169) 21.813 5.963 ( 10.949 5.404 3.951) 12.833 6.153 ( 6.912 5.757 8.358) 12.280 7.763 ( -12.004 4.666 2.097) 13.049 8.122 ( 4.842 2.652 -8.809) 10.396 8.519 ( -5.594 -9.026 -2.964) 11.025 8.859 ( -14.222 -13.965 2.856) 20.135 9.152 ( -4.202 -12.487 -9.186) 16.061 9.677 ( -2.813 -8.713 -19.923) 21.926 10.180 ( -12.105 0.575 -3.621) 12.648 10.567 ( -9.257 -0.310 -18.324) 20.532 11.356 ( -1.934 -6.589 6.225) 9.269 11.567 ( -4.264 -8.780 1.074) 9.820 11.605 ( -6.712 -6.364 5.906) 10.974 12.063 ( -0.740 -13.017 16.820) 21.281 12.382 ( 6.554 6.360 -0.972) 9.185 12.613 ( 4.880 6.265 3.085) 8.520 12.765 ( 11.199 0.640 -1.108) 11.272 12.941 ( 8.412 4.813 3.803) 10.411 13.273 ( -5.823 8.013 -3.797) 10.609 13.699 ( -0.167 -0.008 -1.139) 1.151 13.727 ( -0.202 -1.243 0.082) 1.263 13.760 ( -1.142 -0.405 -0.920) 1.522 25.899 ( 0.059 0.102 0.100) 0.155 25.916 ( 0.332 -0.021 0.125) 0.355 25.920 ( 0.110 0.312 0.199) 0.386 25.970 ( -0.446 -0.795 -0.173) 0.928 ======================= Grid point 157 (42/76) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( 17.162 18.477 1.121) 25.243 2.861 ( 18.903 19.018 3.601) 27.055 3.759 ( 0.547 3.370 -4.415) 5.581 3.823 ( 2.762 3.094 -10.113) 10.931 3.925 ( 2.224 -0.615 -1.347) 2.672 4.298 ( -1.938 -3.382 0.862) 3.992 4.430 ( -1.756 -1.592 10.365) 10.633 5.017 ( -5.407 -5.116 -10.609) 12.960 5.341 ( 27.417 27.283 15.251) 41.577 6.005 ( 14.012 13.960 14.445) 24.492 6.159 ( 8.780 9.661 5.962) 14.351 6.328 ( 8.867 8.198 11.847) 16.917 7.605 ( -2.842 -2.889 2.568) 4.797 8.218 ( 3.176 -1.347 -8.566) 9.235 8.356 ( -10.145 -9.113 -2.363) 13.840 8.527 ( -15.706 -13.082 3.871) 20.804 9.068 ( -4.840 -9.104 -12.743) 16.392 9.611 ( -6.005 3.367 -22.578) 23.605 9.973 ( -5.048 -10.409 -10.510) 15.629 10.394 ( -7.174 -4.801 -23.871) 25.384 11.273 ( -5.291 -2.705 12.310) 13.670 11.450 ( -8.152 -4.085 11.303) 14.523 11.506 ( -1.189 -7.581 7.540) 10.758 11.980 ( -6.745 -13.011 17.911) 23.143 12.503 ( 5.046 10.114 -0.946) 11.342 12.708 ( 3.222 7.655 -0.631) 8.330 12.954 ( 6.397 4.380 2.039) 8.017 13.090 ( 5.427 7.576 1.884) 9.508 13.241 ( 3.931 -0.079 -4.362) 5.872 13.702 ( -0.377 -1.263 -1.087) 1.709 13.707 ( -1.579 -1.108 -1.349) 2.354 13.737 ( -0.557 -1.057 -1.082) 1.612 25.902 ( 0.212 0.198 0.149) 0.326 25.920 ( 0.047 0.302 0.193) 0.361 25.923 ( 0.290 0.033 0.200) 0.354 25.960 ( -0.557 -0.544 -0.061) 0.781 ======================= Grid point 158 (43/76) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 14.069 17.589 -1.422) 22.568 3.249 ( 16.715 13.898 4.034) 22.109 3.643 ( -6.623 11.433 -6.442) 14.700 3.894 ( -4.780 4.343 3.195) 7.205 4.018 ( 8.356 -3.258 -5.516) 10.529 4.231 ( -1.099 -2.818 -3.447) 4.586 4.466 ( 3.498 -9.813 1.998) 10.608 4.837 ( -10.938 -8.030 -8.932) 16.245 5.868 ( 22.030 21.336 13.966) 33.698 6.216 ( 5.241 12.975 11.720) 18.253 6.347 ( 9.179 13.493 10.717) 19.524 6.471 ( 4.349 11.896 12.713) 17.946 7.648 ( 6.813 -9.078 2.050) 11.534 8.121 ( -11.606 -8.776 -1.463) 14.624 8.192 ( -6.562 -10.936 -2.020) 12.913 8.273 ( -8.444 -13.325 -0.007) 15.775 9.016 ( 1.754 1.583 -17.279) 17.440 9.396 ( -12.850 9.732 -21.878) 27.174 10.009 ( 6.146 -16.654 -20.453) 27.082 10.269 ( -5.449 -10.090 -27.533) 29.825 11.177 ( -3.123 0.227 17.425) 17.704 11.284 ( -7.481 -1.061 16.742) 18.368 11.530 ( 3.482 -7.751 12.427) 15.055 11.814 ( -8.799 -11.044 16.835) 21.973 12.593 ( 3.813 12.014 -0.669) 12.622 12.717 ( -1.792 11.490 -1.210) 11.692 13.063 ( 5.236 5.519 0.118) 7.608 13.174 ( 1.936 5.684 1.717) 6.245 13.368 ( 7.100 -3.098 -2.527) 8.148 13.629 ( -4.822 -1.923 -0.648) 5.232 13.718 ( 0.780 -1.430 -2.139) 2.689 13.733 ( -0.018 -1.680 -1.808) 2.468 25.907 ( 0.325 0.273 0.187) 0.464 25.919 ( -0.162 0.355 0.243) 0.460 25.930 ( 0.350 -0.024 0.190) 0.399 25.948 ( -0.540 -0.299 0.056) 0.620 ======================= Grid point 159 (44/76) ======================= q-point: (-0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.337 ( -8.849 15.074 -2.212) 17.618 3.337 ( 8.849 15.074 -2.212) 17.618 3.692 ( -11.766 9.438 2.828) 15.347 3.692 ( 11.766 9.438 2.828) 15.347 4.178 ( -5.768 -5.047 -3.744) 8.529 4.178 ( 5.768 -5.047 -3.744) 8.529 4.608 ( -10.253 -9.028 -5.855) 14.864 4.608 ( 10.253 -9.028 -5.855) 14.864 6.189 ( -8.474 15.386 11.869) 21.199 6.189 ( 8.474 15.386 11.869) 21.199 6.485 ( -3.303 14.289 12.741) 19.427 6.485 ( 3.303 14.289 12.741) 19.427 7.860 ( -12.823 -10.273 1.310) 16.483 7.860 ( 12.823 -10.273 1.310) 16.483 8.141 ( -3.051 -14.466 -1.204) 14.833 8.141 ( 3.051 -14.466 -1.204) 14.833 9.150 ( -10.266 8.351 -20.971) 24.797 9.150 ( 10.266 8.351 -20.971) 24.797 10.149 ( -6.580 -14.744 -26.555) 31.078 10.149 ( 6.580 -14.744 -26.555) 31.078 11.172 ( -2.834 1.010 19.579) 19.808 11.172 ( 2.834 1.010 19.579) 19.808 11.643 ( -7.341 -9.029 15.107) 19.070 11.643 ( 7.341 -9.029 15.107) 19.070 12.663 ( -3.123 12.625 -0.904) 13.037 12.663 ( 3.123 12.625 -0.904) 13.037 13.157 ( -3.264 4.805 0.293) 5.816 13.157 ( 3.264 4.805 0.293) 5.816 13.511 ( -6.532 -2.350 -0.992) 7.012 13.511 ( 6.532 -2.350 -0.992) 7.012 13.731 ( -0.341 -1.807 -2.165) 2.841 13.731 ( 0.341 -1.807 -2.165) 2.841 25.914 ( -0.311 0.325 0.226) 0.503 25.914 ( 0.311 0.325 0.226) 0.503 25.938 ( -0.431 -0.113 0.151) 0.470 25.938 ( 0.431 -0.113 0.151) 0.470 ======================= Grid point 167 (45/76) ======================= q-point: ( 0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 13.491 18.040 -0.571) 22.534 3.007 ( 12.709 21.793 6.984) 26.177 3.427 ( 8.368 -11.184 -3.739) 14.460 3.750 ( 9.022 -12.237 8.436) 17.387 4.122 ( -7.755 11.478 -5.993) 15.094 4.293 ( -6.033 4.745 -6.679) 10.175 4.660 ( -9.522 2.774 4.422) 10.859 4.970 ( -3.791 -8.739 -11.032) 14.576 5.448 ( 19.049 29.575 12.991) 37.501 5.927 ( 17.821 10.689 15.129) 25.704 6.051 ( 13.700 1.704 7.604) 15.762 6.202 ( 10.552 -1.521 11.080) 15.376 7.929 ( -16.766 11.212 1.403) 20.219 8.132 ( 1.445 -0.753 -4.643) 4.921 8.324 ( -4.632 -9.387 -2.825) 10.842 8.547 ( -15.650 -16.094 1.557) 22.502 9.030 ( -1.599 0.895 -13.341) 13.466 9.419 ( 0.868 -13.978 -17.420) 22.352 10.298 ( -14.467 8.395 -12.583) 20.931 10.554 ( -12.880 -1.701 -23.238) 26.623 11.229 ( 1.663 -4.454 8.636) 9.858 11.377 ( -1.800 -9.152 3.862) 10.095 11.540 ( -4.657 0.470 13.979) 14.742 11.809 ( -2.537 -11.225 18.048) 21.405 12.500 ( 9.980 5.357 -4.775) 12.292 12.686 ( 10.008 -1.949 -6.730) 12.217 12.802 ( 6.344 5.835 6.486) 10.788 12.987 ( 6.174 -0.382 6.582) 9.033 13.446 ( -4.224 8.008 -2.434) 9.375 13.678 ( -0.860 -2.998 -0.904) 3.247 13.710 ( -0.904 0.371 -0.183) 0.994 13.746 ( -1.453 -0.832 -1.131) 2.020 25.902 ( 0.162 0.242 0.146) 0.325 25.913 ( 0.333 -0.200 0.181) 0.428 25.928 ( 0.081 0.463 0.161) 0.497 25.954 ( -0.217 -0.769 -0.048) 0.801 ======================= Grid point 168 (46/76) ======================= q-point: ( 0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 17.275 15.622 -1.852) 23.365 3.272 ( 12.858 19.721 3.513) 23.804 3.648 ( 12.351 -9.213 -5.935) 16.513 3.891 ( 4.374 -6.286 3.293) 8.336 4.007 ( -4.179 9.404 -6.500) 12.172 4.197 ( -2.655 -2.298 -2.929) 4.573 4.471 ( -8.990 3.899 2.753) 10.178 4.844 ( -8.289 -10.622 -9.519) 16.497 5.873 ( 21.489 22.742 14.177) 34.351 6.255 ( 13.146 8.973 11.609) 19.700 6.313 ( 12.746 4.924 10.648) 17.323 6.455 ( 12.422 3.471 13.027) 18.332 7.641 ( -10.117 6.438 2.137) 12.181 8.119 ( -4.728 -6.744 -3.117) 8.806 8.152 ( -11.723 -10.921 -1.092) 16.060 8.243 ( -12.234 -12.824 1.598) 17.796 9.039 ( 2.502 5.290 -18.901) 19.786 9.483 ( 5.333 -12.603 -21.480) 25.469 9.980 ( -15.771 7.782 -19.939) 26.587 10.294 ( -12.004 -5.417 -28.924) 31.781 11.221 ( -1.702 -1.638 15.462) 15.641 11.347 ( -0.769 -6.829 11.608) 13.489 11.430 ( -5.782 1.699 18.068) 19.046 11.724 ( -5.692 -11.454 19.861) 23.623 12.686 ( 7.862 7.654 -4.019) 11.685 12.842 ( 5.604 4.516 -1.516) 7.355 12.973 ( 8.572 -0.552 0.549) 8.607 13.114 ( 5.535 -2.389 3.539) 6.990 13.381 ( -1.367 9.462 -2.442) 9.867 13.662 ( -0.682 -3.765 -1.501) 4.111 13.682 ( -2.107 -0.256 -0.653) 2.221 13.714 ( -1.383 -1.044 -1.600) 2.359 25.907 ( 0.288 0.328 0.197) 0.479 25.920 ( 0.348 -0.215 0.212) 0.461 25.929 ( -0.019 0.398 0.220) 0.455 25.948 ( -0.311 -0.541 0.050) 0.626 ======================= Grid point 169 (47/76) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.450 ( 13.648 16.565 -1.819) 21.540 3.534 ( 12.727 13.654 1.347) 18.714 3.843 ( 0.641 2.902 -3.271) 4.420 3.939 ( -0.207 -0.515 0.813) 0.985 3.966 ( 5.431 1.947 -8.726) 10.461 4.183 ( -0.230 -4.480 -3.298) 5.568 4.307 ( -5.013 -2.375 0.879) 5.616 4.638 ( -11.502 -11.111 -8.095) 17.924 6.281 ( 16.744 17.588 13.790) 27.926 6.467 ( 7.023 10.858 11.520) 17.318 6.553 ( 10.180 6.259 12.531) 17.316 6.663 ( 7.014 5.793 12.608) 15.547 7.542 ( 0.961 -0.501 1.708) 2.023 7.909 ( -8.597 -13.273 -0.012) 15.814 7.958 ( -12.145 -8.699 0.348) 14.943 8.003 ( -10.751 -11.108 -0.496) 15.467 9.147 ( 8.091 9.745 -22.667) 25.966 9.579 ( -3.211 2.725 -26.743) 27.072 9.720 ( -2.519 -6.435 -23.309) 24.312 10.067 ( -10.308 -9.771 -31.444) 34.503 11.190 ( -0.678 1.350 20.563) 20.619 11.298 ( -5.172 2.443 20.408) 21.195 11.375 ( 2.128 -6.653 17.313) 18.669 11.590 ( -6.940 -10.280 19.948) 23.489 12.819 ( 5.140 9.745 -2.285) 11.252 12.917 ( 1.354 8.046 -1.168) 8.242 13.108 ( 4.834 -1.356 -0.236) 5.026 13.195 ( 1.999 -3.465 0.306) 4.012 13.408 ( 3.809 6.611 -1.811) 7.842 13.610 ( -4.243 0.385 -0.978) 4.372 13.664 ( 0.301 -4.035 -1.924) 4.480 13.693 ( -0.826 -2.151 -1.903) 2.988 25.914 ( 0.359 0.364 0.237) 0.564 25.926 ( -0.036 0.224 0.221) 0.317 25.928 ( 0.190 -0.078 0.275) 0.344 25.941 ( -0.346 -0.345 0.148) 0.511 ======================= Grid point 170 (48/76) ======================= q-point: (-0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.657 ( -5.551 14.968 -1.870) 16.074 3.657 ( 5.551 14.968 -1.870) 16.074 3.854 ( -6.777 6.017 -0.073) 9.063 3.854 ( 6.777 6.017 -0.073) 9.063 4.105 ( -5.506 -1.795 -3.695) 6.870 4.105 ( 5.506 -1.795 -3.695) 6.870 4.396 ( -10.899 -11.442 -6.088) 16.935 4.396 ( 10.899 -11.442 -6.088) 16.935 6.502 ( -4.263 14.296 12.625) 19.543 6.502 ( 4.263 14.296 12.625) 19.543 6.706 ( -3.372 6.544 12.592) 14.586 6.706 ( 3.372 6.544 12.592) 14.586 7.682 ( -11.769 -5.995 1.145) 13.257 7.682 ( 11.769 -5.995 1.145) 13.257 7.851 ( -2.742 -13.042 -0.125) 13.328 7.851 ( 2.742 -13.042 -0.125) 13.328 9.357 ( -11.880 11.341 -25.293) 30.157 9.357 ( 11.880 11.341 -25.293) 30.157 9.863 ( -9.656 -13.226 -29.338) 33.599 9.863 ( 9.656 -13.226 -29.338) 33.599 11.210 ( -2.833 3.044 22.275) 22.660 11.210 ( 2.833 3.044 22.275) 22.660 11.458 ( -5.560 -8.606 19.111) 21.684 11.458 ( 5.560 -8.606 19.111) 21.684 12.899 ( -2.672 10.200 -1.379) 10.634 12.899 ( 2.672 10.200 -1.379) 10.634 13.186 ( -2.554 -2.408 -0.710) 3.581 13.186 ( 2.554 -2.408 -0.710) 3.581 13.509 ( -5.339 2.603 -1.165) 6.053 13.509 ( 5.339 2.603 -1.165) 6.053 13.676 ( -0.798 -3.478 -2.102) 4.142 13.676 ( 0.798 -3.478 -2.102) 4.142 25.921 ( -0.326 0.361 0.259) 0.551 25.921 ( 0.326 0.361 0.259) 0.551 25.934 ( -0.333 -0.241 0.221) 0.467 25.934 ( 0.333 -0.241 0.221) 0.467 ======================= Grid point 180 (49/76) ======================= q-point: ( 0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 11.285 -14.136 -3.211) 18.371 3.130 ( 11.285 14.136 -3.211) 18.371 3.442 ( 10.617 -16.877 9.021) 21.884 3.442 ( 10.617 16.877 9.021) 21.884 4.306 ( -9.244 -4.976 -5.141) 11.689 4.306 ( -9.244 4.976 -5.141) 11.689 4.771 ( -6.098 -8.833 -5.689) 12.148 4.771 ( -6.098 8.833 -5.689) 12.148 5.921 ( 13.368 -15.080 8.593) 21.908 5.921 ( 13.368 15.080 8.593) 21.908 6.115 ( 17.080 -6.252 14.886) 23.503 6.115 ( 17.080 6.252 14.886) 23.503 8.154 ( -4.869 -1.928 -2.925) 5.998 8.154 ( -4.869 1.928 -2.925) 5.998 8.224 ( -15.083 -12.439 1.598) 19.615 8.224 ( -15.083 12.439 1.598) 19.615 9.160 ( 0.949 -10.507 -16.790) 19.829 9.160 ( 0.949 10.507 -16.790) 19.829 10.465 ( -14.517 -6.972 -20.217) 25.847 10.465 ( -14.517 6.972 -20.217) 25.847 11.227 ( 1.358 -4.451 7.866) 9.140 11.227 ( 1.358 4.451 7.866) 9.140 11.619 ( -3.470 -6.935 17.172) 18.842 11.619 ( -3.470 6.935 17.172) 18.842 12.605 ( 11.025 -4.850 -6.799) 13.831 12.605 ( 11.025 4.850 -6.799) 13.831 12.928 ( 4.977 -5.093 7.213) 10.136 12.928 ( 4.977 5.093 7.213) 10.136 13.588 ( -2.056 -5.706 -1.641) 6.283 13.588 ( -2.056 5.706 -1.641) 6.283 13.727 ( -1.402 -1.022 -0.538) 1.816 13.727 ( -1.402 1.022 -0.538) 1.816 25.908 ( 0.263 -0.283 0.185) 0.429 25.908 ( 0.263 0.283 0.185) 0.429 25.939 ( -0.027 -0.631 0.070) 0.636 25.939 ( -0.027 0.631 0.070) 0.636 ======================= Grid point 182 (50/76) ======================= q-point: ( 0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.411 ( 15.382 -12.487 -4.693) 20.360 3.411 ( 15.382 12.487 -4.693) 20.360 3.649 ( 9.240 -15.427 4.921) 18.644 3.649 ( 9.240 15.427 4.921) 18.644 4.153 ( -5.560 -4.400 -3.563) 7.935 4.153 ( -5.560 4.400 -3.563) 7.935 4.618 ( -8.875 -10.313 -6.129) 14.923 4.618 ( -8.875 10.313 -6.129) 14.923 6.221 ( 15.581 -10.307 11.401) 21.886 6.221 ( 15.581 10.307 11.401) 21.886 6.444 ( 14.217 -4.735 13.526) 20.186 6.444 ( 14.217 4.735 13.526) 20.186 7.858 ( -14.432 -13.915 1.633) 20.114 7.858 ( -14.432 13.915 1.633) 20.114 8.083 ( -7.559 -2.713 -1.424) 8.156 8.083 ( -7.559 2.713 -1.424) 8.156 9.224 ( 5.438 -11.649 -21.186) 24.781 9.224 ( 5.438 11.649 -21.186) 24.781 10.156 ( -15.083 -8.119 -26.982) 31.960 10.156 ( -15.083 8.119 -26.982) 31.960 11.236 ( 0.032 -3.374 15.369) 15.735 11.236 ( 0.032 3.374 15.369) 15.735 11.527 ( -5.403 -7.459 20.120) 22.128 11.527 ( -5.403 7.459 20.120) 22.128 12.819 ( 9.308 -5.110 -5.456) 11.938 12.819 ( 9.308 5.110 -5.456) 11.938 13.035 ( 4.860 -4.959 4.248) 8.140 13.035 ( 4.860 4.959 4.248) 8.140 13.552 ( -1.124 -6.930 -1.830) 7.255 13.552 ( -1.124 6.930 -1.830) 7.255 13.692 ( -2.001 -0.989 -1.066) 2.474 13.692 ( -2.001 0.989 -1.066) 2.474 25.914 ( 0.336 -0.345 0.227) 0.532 25.914 ( 0.336 0.345 0.227) 0.532 25.938 ( -0.123 -0.476 0.151) 0.514 25.938 ( -0.123 0.476 0.151) 0.514 ======================= Grid point 184 (51/76) ======================= q-point: ( 0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.723 ( 13.721 -9.710 -3.124) 17.097 3.723 ( 13.721 9.710 -3.124) 17.097 3.811 ( 6.314 -11.678 1.220) 13.332 3.811 ( 6.314 11.678 1.220) 13.332 4.079 ( -1.362 -4.683 -3.897) 6.243 4.079 ( -1.362 4.683 -3.897) 6.243 4.408 ( -11.468 -10.089 -6.083) 16.441 4.408 ( -11.468 10.089 -6.083) 16.441 6.532 ( 13.668 -5.776 12.524) 19.417 6.532 ( 13.668 5.776 12.524) 19.417 6.673 ( 7.477 -4.807 12.799) 15.583 6.673 ( 7.477 4.807 12.799) 15.583 7.645 ( -5.542 -10.251 1.252) 11.721 7.645 ( -5.542 10.251 1.252) 11.721 7.873 ( -12.023 -0.980 -0.247) 12.065 7.873 ( -12.023 0.980 -0.247) 12.065 9.380 ( 9.509 -12.434 -25.068) 29.554 9.380 ( 9.509 12.434 -25.068) 29.554 9.862 ( -13.501 -10.274 -29.722) 34.223 9.862 ( -13.501 10.274 -29.722) 34.223 11.247 ( 1.448 -4.393 19.987) 20.515 11.247 ( 1.448 4.393 19.987) 20.515 11.409 ( -5.782 -7.076 21.595) 23.448 11.409 ( -5.782 7.076 21.595) 23.448 12.980 ( 6.429 -5.014 -3.308) 8.798 12.980 ( 6.429 5.014 -3.308) 8.798 13.101 ( 1.191 -4.512 1.229) 4.825 13.101 ( 1.191 4.512 1.229) 4.825 13.551 ( 1.125 -6.449 -1.972) 6.837 13.551 ( 1.125 6.449 -1.972) 6.837 13.645 ( -2.538 -2.291 -1.333) 3.670 13.645 ( -2.538 2.291 -1.333) 3.670 25.921 ( 0.354 -0.350 0.258) 0.561 25.921 ( 0.354 0.350 0.258) 0.561 25.934 ( -0.233 -0.362 0.223) 0.485 25.934 ( -0.233 0.362 0.223) 0.485 ======================= Grid point 186 (52/76) ======================= q-point: (-0.50 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( -1.078 -5.108 -0.027) 5.220 3.881 ( 0.940 -5.101 -0.027) 5.187 3.881 ( -0.940 5.101 -0.027) 5.187 3.881 ( 1.078 5.108 -0.027) 5.220 4.167 ( -10.046 -8.932 -6.211) 14.809 4.167 ( 5.680 -7.913 -6.211) 11.553 4.167 ( -5.680 7.913 -6.211) 11.553 4.167 ( 10.046 8.932 -6.211) 14.809 6.721 ( -3.204 -5.532 12.637) 14.163 6.721 ( 2.471 -5.438 12.637) 13.978 6.721 ( -2.471 5.438 12.637) 13.978 6.721 ( 3.204 5.532 12.637) 14.163 7.658 ( -6.848 -4.449 0.584) 8.187 7.658 ( 6.848 -4.449 0.584) 8.187 7.658 ( -6.848 4.449 0.584) 8.187 7.658 ( 6.848 4.449 0.584) 8.187 9.601 ( -11.706 -12.311 -28.471) 33.154 9.601 ( 10.623 -12.063 -28.471) 32.695 9.601 ( -10.623 12.063 -28.471) 32.695 9.601 ( 11.706 12.311 -28.471) 33.154 11.304 ( -4.025 -6.122 21.778) 22.978 11.304 ( 3.809 -6.088 21.778) 22.932 11.304 ( -3.809 6.088 21.778) 22.932 11.304 ( 4.025 6.122 21.778) 22.978 13.080 ( -2.408 -7.245 -1.226) 7.732 13.080 ( 1.657 -7.192 -1.226) 7.481 13.080 ( -1.657 7.192 -1.226) 7.481 13.080 ( 2.408 7.245 -1.226) 7.732 13.592 ( -2.495 -4.556 -1.668) 5.455 13.592 ( 2.425 -4.546 -1.668) 5.416 13.592 ( -2.425 4.546 -1.668) 5.416 13.592 ( 2.495 4.556 -1.668) 5.455 25.928 ( -0.316 -0.336 0.261) 0.530 25.928 ( 0.304 -0.333 0.261) 0.521 25.928 ( -0.304 0.333 0.261) 0.521 25.928 ( 0.316 0.336 0.261) 0.530 ======================= Grid point 266 (53/76) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 15.763 15.763 15.763) 27.302 2.258 ( 15.763 15.763 15.763) 27.302 3.663 ( -0.973 -0.973 -0.973) 1.686 3.663 ( -0.973 -0.973 -0.973) 1.686 3.857 ( 0.428 0.428 0.428) 0.741 4.384 ( 8.654 8.654 8.654) 14.989 4.620 ( 21.170 21.170 21.170) 36.668 4.723 ( 3.733 3.733 3.733) 6.466 4.723 ( 3.733 3.733 3.733) 6.466 5.884 ( 7.954 7.954 7.954) 13.776 5.884 ( 7.954 7.954 7.954) 13.776 6.183 ( 9.456 9.456 9.456) 16.377 7.839 ( -0.961 -0.961 -0.961) 1.664 7.839 ( -0.961 -0.961 -0.961) 1.664 8.589 ( -5.606 -5.606 -5.606) 9.709 9.147 ( -5.027 -5.027 -5.027) 8.707 9.313 ( -11.978 -11.978 -11.978) 20.746 9.313 ( -11.978 -11.978 -11.978) 20.746 10.269 ( -10.681 -10.681 -10.681) 18.500 10.269 ( -10.681 -10.681 -10.681) 18.500 11.520 ( -0.415 -0.415 -0.415) 0.718 11.697 ( -2.456 -2.456 -2.456) 4.253 11.697 ( -2.456 -2.456 -2.456) 4.253 12.368 ( 3.441 3.441 3.441) 5.960 12.368 ( 3.441 3.441 3.441) 5.960 12.763 ( 4.592 4.592 4.592) 7.953 12.769 ( 4.247 4.247 4.247) 7.357 12.769 ( 4.247 4.247 4.247) 7.357 13.070 ( -0.393 -0.393 -0.393) 0.681 13.678 ( -0.488 -0.488 -0.488) 0.846 13.748 ( -0.608 -0.608 -0.608) 1.053 13.748 ( -0.608 -0.608 -0.608) 1.053 25.899 ( 0.053 0.053 0.053) 0.092 25.918 ( 0.212 0.212 0.212) 0.366 25.918 ( 0.212 0.212 0.212) 0.366 25.977 ( -0.514 -0.514 -0.514) 0.889 ======================= Grid point 267 (54/76) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 15.338 12.311 12.757) 23.443 2.697 ( 23.374 10.491 10.465) 27.675 3.577 ( -6.200 1.105 2.004) 6.609 3.761 ( 8.530 -3.900 -4.192) 10.274 3.899 ( 3.299 -1.559 -2.159) 4.240 4.319 ( -8.142 2.881 2.525) 8.998 4.688 ( -0.623 -1.989 -1.458) 2.543 4.850 ( 0.266 -5.285 -5.811) 7.860 5.219 ( 30.969 25.387 25.491) 47.470 6.041 ( 10.465 15.286 14.990) 23.831 6.111 ( 10.327 10.548 11.105) 18.473 6.371 ( 7.989 11.959 11.805) 18.607 7.781 ( 1.763 -2.993 -2.092) 4.055 7.956 ( 5.661 -3.189 -5.266) 8.363 8.437 ( -9.018 -5.264 -5.067) 11.606 8.825 ( -18.156 -8.275 0.345) 19.956 9.051 ( -11.772 1.187 -21.201) 24.279 9.231 ( -6.566 -21.992 -6.171) 23.766 10.002 ( -7.786 -13.428 -16.175) 22.418 10.156 ( -5.006 -19.160 -17.184) 26.219 11.465 ( -4.142 4.094 5.055) 7.712 11.608 ( -5.547 2.352 2.154) 6.399 11.691 ( 1.637 1.440 0.532) 2.244 12.339 ( -4.072 7.893 6.243) 10.856 12.479 ( 1.961 7.914 -1.287) 8.254 12.598 ( -6.684 -2.099 12.879) 14.661 12.819 ( 4.189 6.969 3.622) 8.901 13.032 ( 8.628 3.985 5.501) 10.981 13.182 ( 8.927 -3.845 -6.106) 11.478 13.678 ( 0.274 -0.787 -1.052) 1.342 13.722 ( -1.906 -0.963 -1.074) 2.390 13.732 ( -0.908 -1.563 -1.429) 2.304 25.901 ( 0.179 0.160 0.154) 0.285 25.920 ( 0.023 0.286 0.345) 0.449 25.925 ( 0.333 0.223 0.164) 0.433 25.965 ( -0.624 -0.314 -0.310) 0.764 ======================= Grid point 268 (55/76) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 14.673 8.253 9.367) 19.265 3.157 ( 18.965 7.907 9.195) 22.511 3.426 ( -6.683 3.603 3.367) 8.306 3.882 ( -7.089 3.848 3.748) 8.894 3.990 ( 11.571 -5.393 -5.819) 14.030 4.205 ( -0.717 -2.612 -3.792) 4.660 4.652 ( -2.591 -6.037 -5.688) 8.690 4.763 ( -7.384 -7.507 -7.577) 12.973 5.803 ( 24.560 20.441 20.674) 38.058 6.235 ( 4.891 13.596 15.134) 20.923 6.306 ( 9.476 16.709 15.482) 24.671 6.482 ( 2.440 14.944 14.274) 20.809 7.899 ( 8.915 -7.261 -3.021) 11.888 8.051 ( 3.624 -0.369 -8.996) 9.706 8.247 ( -8.632 -4.845 -4.270) 10.781 8.506 ( -13.186 -7.820 -4.276) 15.916 8.829 ( -8.265 -2.511 -17.809) 19.793 9.006 ( -12.951 -20.811 -4.005) 24.836 9.960 ( 1.931 -19.485 -21.591) 29.147 10.076 ( -3.006 -22.219 -20.346) 30.277 11.391 ( -2.272 6.983 8.598) 11.307 11.485 ( -5.874 5.690 6.511) 10.454 11.766 ( 5.735 6.360 2.924) 9.049 12.154 ( -11.798 12.138 4.342) 17.475 12.488 ( 1.156 4.672 5.789) 7.528 12.553 ( -1.007 -4.047 9.597) 10.464 12.938 ( 6.721 6.417 2.065) 9.519 13.117 ( 0.242 5.961 4.351) 7.384 13.377 ( 9.058 -4.203 -4.335) 10.886 13.650 ( -4.014 -1.883 -1.332) 4.630 13.697 ( 0.433 -1.084 -1.734) 2.090 13.718 ( -0.457 -1.502 -2.222) 2.721 25.907 ( 0.310 0.250 0.243) 0.467 25.918 ( -0.172 0.325 0.365) 0.518 25.932 ( 0.390 0.203 0.157) 0.467 25.952 ( -0.599 -0.104 -0.095) 0.616 ======================= Grid point 269 (56/76) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( -11.868 5.098 7.142) 14.760 3.146 ( 11.868 5.098 7.142) 14.760 3.614 ( -16.617 7.602 6.607) 19.431 3.614 ( 16.617 7.602 6.607) 19.431 4.186 ( -4.992 -5.782 -6.508) 10.035 4.186 ( 4.992 -5.782 -6.508) 10.035 4.634 ( -2.751 -7.432 -7.200) 10.707 4.634 ( 2.751 -7.432 -7.200) 10.707 6.176 ( -10.859 15.307 16.368) 24.902 6.176 ( 10.859 15.307 16.368) 24.902 6.462 ( -4.536 17.661 16.335) 24.480 6.462 ( 4.536 17.661 16.335) 24.480 8.062 ( -5.683 -6.337 -1.051) 8.576 8.062 ( 5.683 -6.337 -1.051) 8.576 8.238 ( -11.987 -1.592 -12.930) 17.703 8.238 ( 11.987 -1.592 -12.930) 17.703 8.799 ( -5.587 -14.870 -8.234) 17.892 8.799 ( 5.587 -14.870 -8.234) 17.892 10.018 ( -2.958 -22.370 -22.207) 31.659 10.018 ( 2.958 -22.370 -22.207) 31.659 11.393 ( -2.564 7.673 9.177) 12.234 11.393 ( 2.564 7.673 9.177) 12.234 11.926 ( -9.752 9.965 4.122) 14.540 11.926 ( 9.752 9.965 4.122) 14.540 12.522 ( -1.835 0.366 7.811) 8.032 12.522 ( 1.835 0.366 7.811) 8.032 13.064 ( -4.902 5.971 2.431) 8.099 13.064 ( 4.902 5.971 2.431) 8.099 13.539 ( -6.713 -3.027 -2.131) 7.666 13.539 ( 6.713 -3.027 -2.131) 7.666 13.709 ( -0.524 -1.209 -2.273) 2.627 13.709 ( 0.524 -1.209 -2.273) 2.627 25.913 ( -0.319 0.314 0.320) 0.550 25.913 ( 0.319 0.314 0.320) 0.550 25.941 ( -0.489 0.084 0.076) 0.502 25.941 ( 0.489 0.084 0.076) 0.502 ======================= Grid point 278 (57/76) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 14.196 14.899 8.393) 22.225 2.966 ( 16.928 16.678 6.416) 24.615 3.666 ( -1.481 4.995 -3.461) 6.255 3.699 ( 5.121 -1.194 -1.799) 5.557 3.885 ( 1.436 1.197 -2.573) 3.180 4.307 ( -4.395 -4.745 -0.530) 6.489 4.567 ( -6.287 -5.989 2.737) 9.104 4.774 ( -4.837 -4.955 -11.802) 13.683 5.762 ( 26.172 26.228 23.739) 44.005 6.328 ( 12.371 12.771 16.191) 24.047 6.373 ( 13.662 13.438 13.871) 23.657 6.607 ( 10.450 10.267 14.409) 20.548 7.679 ( -3.360 -3.337 4.554) 6.570 7.993 ( 4.598 3.356 -12.151) 13.419 8.296 ( -8.539 -8.373 -3.745) 12.532 8.597 ( -18.382 -13.385 2.477) 22.873 8.801 ( -6.533 -16.505 -12.072) 21.467 9.114 ( -7.035 0.480 -24.495) 25.489 9.662 ( -13.777 -15.945 -17.661) 27.495 9.859 ( -11.476 -10.577 -27.142) 31.309 11.518 ( 0.269 1.011 11.047) 11.096 11.657 ( 0.106 0.762 8.141) 8.177 11.680 ( 1.813 0.305 7.827) 8.040 12.369 ( -5.140 -8.811 17.318) 20.099 12.507 ( 4.586 5.673 1.881) 7.534 12.708 ( 0.190 6.196 1.150) 6.305 12.980 ( 6.119 2.495 0.639) 6.639 13.088 ( 5.773 7.471 -6.611) 11.526 13.179 ( 3.725 2.286 2.919) 5.256 13.667 ( -0.125 -0.457 -1.465) 1.540 13.686 ( -2.817 -1.971 -1.490) 3.747 13.699 ( -1.335 -2.048 -2.509) 3.503 25.906 ( 0.281 0.279 0.264) 0.476 25.926 ( 0.150 0.236 0.339) 0.440 25.929 ( 0.274 0.186 0.275) 0.430 25.958 ( -0.396 -0.392 -0.130) 0.572 ======================= Grid point 279 (58/76) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( 11.412 15.036 4.782) 19.473 3.344 ( 16.124 10.316 5.215) 19.839 3.560 ( -4.231 9.063 -1.072) 10.059 3.899 ( 10.262 -2.491 -3.916) 11.263 3.925 ( 0.139 -0.316 -1.312) 1.357 4.171 ( -6.356 -1.240 -2.291) 6.869 4.467 ( -3.608 -10.011 -2.102) 10.847 4.628 ( -8.840 -7.312 -10.548) 15.584 6.242 ( 19.348 21.394 21.036) 35.701 6.517 ( 5.322 13.776 16.783) 22.356 6.639 ( 11.316 14.475 16.078) 24.415 6.773 ( 5.256 12.692 15.646) 20.821 7.706 ( 6.001 -8.961 3.304) 11.279 8.046 ( -1.896 -2.936 -7.350) 8.138 8.121 ( -6.548 -7.410 -3.744) 10.573 8.277 ( -12.262 -13.055 -0.113) 17.911 8.655 ( -5.592 -10.390 -14.908) 19.013 8.884 ( -13.452 5.314 -25.863) 29.633 9.532 ( -0.085 -21.024 -24.769) 32.489 9.681 ( -6.359 -16.185 -29.212) 33.996 11.511 ( -0.089 4.730 14.698) 15.441 11.596 ( -3.644 5.256 13.190) 14.659 11.798 ( 7.579 -1.997 12.067) 14.389 12.197 ( -10.414 -5.933 18.193) 21.786 12.591 ( 3.301 7.823 1.152) 8.569 12.688 ( -1.653 11.062 -1.522) 11.287 13.062 ( 4.752 5.076 -0.208) 6.956 13.218 ( -0.427 2.796 1.779) 3.341 13.293 ( 10.219 -2.329 -4.075) 11.245 13.604 ( -5.046 -2.281 -1.868) 5.844 13.671 ( 0.199 -1.716 -2.386) 2.946 13.681 ( -0.416 -2.139 -3.030) 3.732 25.913 ( 0.379 0.353 0.342) 0.620 25.926 ( -0.148 0.370 0.395) 0.561 25.935 ( 0.332 0.081 0.278) 0.440 25.949 ( -0.388 -0.169 0.060) 0.428 ======================= Grid point 280 (59/76) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.332 ( -9.235 12.448 2.524) 15.704 3.332 ( 9.235 12.448 2.524) 15.704 3.753 ( -14.199 5.924 2.863) 15.649 3.753 ( 14.199 5.924 2.863) 15.649 4.087 ( -5.557 -3.832 -4.640) 8.191 4.087 ( 5.557 -3.832 -4.640) 8.191 4.465 ( -4.958 -9.136 -7.530) 12.835 4.465 ( 4.958 -9.136 -7.530) 12.835 6.512 ( -6.514 16.715 18.408) 25.704 6.512 ( 6.514 16.715 18.408) 25.704 6.798 ( -3.411 14.305 16.385) 22.016 6.798 ( 3.411 14.305 16.385) 22.016 7.894 ( -10.449 -9.542 1.658) 14.247 7.894 ( 10.449 -9.542 1.658) 14.247 8.096 ( -4.417 -11.490 -3.465) 12.789 8.096 ( 4.417 -11.490 -3.465) 12.789 8.664 ( -6.634 1.365 -23.610) 24.562 8.664 ( 6.634 1.365 -23.610) 24.562 9.580 ( -3.809 -19.757 -28.254) 34.686 9.580 ( 3.809 -19.757 -28.254) 34.686 11.532 ( -2.204 5.980 15.354) 16.624 11.532 ( 2.204 5.980 15.354) 16.624 11.980 ( -10.082 -3.062 15.695) 18.904 11.980 ( 10.082 -3.062 15.695) 18.904 12.647 ( -2.287 10.055 -0.210) 10.314 12.647 ( 2.287 10.055 -0.210) 10.314 13.164 ( -4.442 3.266 0.276) 5.521 13.164 ( 4.442 3.266 0.276) 5.521 13.475 ( -7.540 -2.566 -2.504) 8.349 13.475 ( 7.540 -2.566 -2.504) 8.349 13.676 ( -0.242 -2.140 -2.964) 3.664 13.676 ( 0.242 -2.140 -2.964) 3.664 25.920 ( -0.348 0.381 0.389) 0.646 25.920 ( 0.348 0.381 0.389) 0.646 25.942 ( -0.337 -0.001 0.212) 0.398 25.942 ( 0.337 -0.001 0.212) 0.398 ======================= Grid point 289 (60/76) ======================= q-point: ( 0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 15.377 12.194 3.950) 20.019 3.353 ( 9.804 18.662 4.530) 21.562 3.569 ( 10.220 -6.782 -1.171) 12.321 3.880 ( -4.235 10.104 -4.097) 11.697 3.923 ( 0.225 0.423 -0.651) 0.808 4.157 ( -1.416 -7.238 -1.321) 7.492 4.476 ( -9.721 -3.192 -2.243) 10.474 4.627 ( -7.263 -8.837 -10.763) 15.706 6.246 ( 21.540 19.831 20.862) 35.951 6.537 ( 14.009 6.061 15.713) 21.906 6.621 ( 14.171 10.458 17.033) 24.502 6.765 ( 12.594 4.633 16.063) 20.931 7.701 ( -9.922 5.766 3.455) 11.984 8.017 ( -0.452 -1.441 -6.905) 7.068 8.116 ( -8.650 -8.407 -2.618) 12.343 8.280 ( -14.903 -16.227 1.723) 22.099 8.619 ( -3.750 -0.866 -19.215) 19.596 8.980 ( 1.149 -12.606 -25.716) 28.662 9.505 ( -21.577 0.524 -24.501) 32.652 9.689 ( -16.695 -6.496 -29.515) 34.526 11.523 ( 4.419 0.179 13.812) 14.503 11.602 ( 5.486 -3.348 12.006) 13.618 11.775 ( -1.640 6.629 14.275) 15.824 12.153 ( -3.678 -11.011 19.892) 23.032 12.624 ( 7.454 5.077 -1.372) 9.123 12.771 ( 8.991 -0.596 -4.652) 10.141 13.006 ( 4.505 3.729 2.215) 6.254 13.186 ( 1.482 -1.484 2.887) 3.569 13.312 ( -0.575 10.381 -3.782) 11.063 13.620 ( -1.454 -4.533 -2.699) 5.472 13.658 ( -2.810 -0.465 -1.774) 3.355 13.672 ( -1.675 -0.498 -2.216) 2.822 25.913 ( 0.356 0.383 0.344) 0.625 25.926 ( 0.380 -0.163 0.363) 0.550 25.935 ( 0.071 0.345 0.315) 0.472 25.949 ( -0.172 -0.391 0.055) 0.430 ======================= Grid point 290 (61/76) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.435 ( 12.168 14.437 1.197) 18.919 3.573 ( 12.056 12.056 2.365) 17.213 3.781 ( -4.595 10.839 -2.778) 12.096 3.815 ( 12.181 -4.337 -4.498) 13.691 3.939 ( 0.715 0.335 -0.863) 1.170 4.118 ( -3.071 -4.961 -2.831) 6.485 4.285 ( -7.837 -6.225 -2.594) 10.339 4.448 ( -10.001 -9.996 -9.572) 17.075 6.641 ( 15.571 16.399 19.966) 30.167 6.775 ( 8.077 10.396 17.302) 21.741 6.871 ( 10.306 8.011 17.012) 21.443 6.973 ( 7.087 6.044 16.311) 18.783 7.592 ( 0.163 -1.129 3.070) 3.275 7.906 ( -8.275 -9.792 -0.433) 12.827 7.950 ( -7.743 -8.221 -1.560) 11.401 7.999 ( -12.435 -12.100 0.294) 17.353 8.621 ( 4.009 5.259 -26.013) 26.840 8.987 ( -5.758 1.015 -29.399) 29.975 9.164 ( -6.218 -10.933 -28.708) 31.343 9.405 ( -11.069 -11.009 -32.496) 36.051 11.589 ( 2.577 3.123 18.060) 18.508 11.705 ( -0.127 3.319 18.502) 18.798 11.740 ( 3.365 -0.747 16.621) 16.974 12.035 ( -7.251 -8.657 21.447) 24.239 12.766 ( 5.951 8.134 -2.549) 10.396 12.882 ( 1.777 7.027 -2.317) 7.610 13.094 ( 3.568 -1.767 -1.097) 4.130 13.195 ( 0.097 -2.501 -0.881) 2.653 13.359 ( 4.320 6.165 -2.493) 7.930 13.578 ( -4.436 -0.052 -2.241) 4.970 13.606 ( -0.198 -4.213 -3.726) 5.628 13.645 ( -1.198 -1.736 -2.494) 3.266 25.921 ( 0.402 0.408 0.411) 0.705 25.933 ( 0.063 0.170 0.392) 0.432 25.935 ( 0.134 0.021 0.396) 0.419 25.945 ( -0.222 -0.224 0.216) 0.382 ======================= Grid point 291 (62/76) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.625 ( -6.981 15.142 -0.554) 16.682 3.625 ( 6.981 15.142 -0.554) 16.683 3.857 ( -9.671 4.188 0.372) 10.546 3.857 ( 9.671 4.188 0.372) 10.546 4.025 ( -6.106 -2.323 -3.745) 7.530 4.025 ( 6.106 -2.323 -3.745) 7.530 4.255 ( -6.378 -11.396 -6.943) 14.790 4.255 ( 6.378 -11.396 -6.943) 14.790 6.834 ( -2.878 13.998 18.361) 23.267 6.834 ( 2.878 13.998 18.361) 23.267 7.022 ( -3.043 6.856 16.830) 18.426 7.022 ( 3.043 6.856 16.830) 18.426 7.715 ( -10.737 -6.574 2.034) 12.753 7.715 ( 10.737 -6.574 2.034) 12.753 7.845 ( -1.763 -11.691 -0.557) 11.836 7.845 ( 1.763 -11.691 -0.557) 11.836 8.771 ( -10.132 7.775 -29.517) 32.161 8.771 ( 10.132 7.775 -29.517) 32.161 9.224 ( -6.869 -14.871 -31.708) 35.689 9.224 ( 6.869 -14.871 -31.708) 35.689 11.645 ( -3.079 5.296 19.465) 20.406 11.645 ( 3.079 5.296 19.465) 20.406 11.878 ( -7.647 -5.925 20.166) 22.366 11.878 ( 7.647 -5.925 20.166) 22.366 12.861 ( -3.210 9.939 -2.321) 10.699 12.861 ( 3.210 9.939 -2.321) 10.699 13.164 ( -3.046 -3.532 -1.488) 4.895 13.164 ( 3.046 -3.532 -1.488) 4.895 13.469 ( -5.817 2.288 -2.759) 6.833 13.469 ( 5.817 2.288 -2.759) 6.833 13.620 ( -1.196 -3.306 -3.220) 4.767 13.620 ( 1.196 -3.306 -3.220) 4.767 25.928 ( -0.331 0.383 0.433) 0.666 25.928 ( 0.331 0.383 0.433) 0.666 25.940 ( -0.260 -0.157 0.340) 0.456 25.940 ( 0.260 -0.157 0.340) 0.456 ======================= Grid point 303 (63/76) ======================= q-point: ( 0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( 13.517 -10.095 0.767) 16.888 3.364 ( 13.517 10.095 0.767) 16.888 3.737 ( 5.358 -14.994 3.744) 16.357 3.737 ( 5.358 14.994 3.744) 16.357 4.071 ( -4.581 -5.036 -4.000) 7.896 4.071 ( -4.581 5.036 -4.000) 7.896 4.470 ( -8.840 -4.233 -7.720) 12.476 4.470 ( -8.840 4.233 -7.720) 12.476 6.530 ( 17.425 -7.162 17.587) 25.773 6.530 ( 17.425 7.162 17.587) 25.773 6.776 ( 13.555 -3.863 17.410) 22.400 6.776 ( 13.555 3.863 17.410) 22.400 7.901 ( -13.579 -11.914 2.214) 18.200 7.901 ( -13.579 11.914 2.214) 18.200 8.036 ( -6.273 -4.151 -3.114) 8.141 8.036 ( -6.273 4.151 -3.114) 8.141 8.728 ( 0.609 -10.070 -24.783) 26.758 8.728 ( 0.609 10.070 -24.783) 26.758 9.575 ( -20.202 -4.846 -28.517) 35.282 9.575 ( -20.202 4.846 -28.517) 35.282 11.544 ( 5.955 -2.007 14.113) 15.449 11.544 ( 5.955 2.007 14.113) 15.449 11.940 ( -2.159 -9.426 18.304) 20.701 11.940 ( -2.159 9.426 18.304) 20.701 12.716 ( 10.013 -3.911 -4.121) 11.513 12.716 ( 10.013 3.911 -4.121) 11.513 13.112 ( 1.789 -5.252 3.220) 6.415 13.112 ( 1.789 5.252 3.220) 6.415 13.496 ( -1.563 -7.510 -3.509) 8.436 13.496 ( -1.563 7.510 -3.509) 8.436 13.661 ( -2.463 -0.506 -1.920) 3.164 13.661 ( -2.463 0.506 -1.920) 3.164 25.921 ( 0.389 -0.361 0.382) 0.654 25.921 ( 0.389 0.361 0.382) 0.654 25.942 ( -0.010 -0.358 0.220) 0.421 25.942 ( -0.010 0.358 0.220) 0.421 ======================= Grid point 305 (64/76) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.667 ( 14.976 -8.426 -1.698) 17.267 3.667 ( 14.976 8.426 -1.698) 17.267 3.833 ( 3.942 -10.979 1.054) 11.713 3.833 ( 3.942 10.979 1.054) 11.713 3.998 ( -2.501 -6.727 -3.425) 7.952 3.998 ( -2.501 6.727 -3.425) 7.952 4.267 ( -11.065 -5.173 -6.946) 14.051 4.267 ( -11.065 5.173 -6.946) 14.051 6.859 ( 13.721 -3.693 18.011) 22.941 6.859 ( 13.721 3.693 18.011) 22.941 6.995 ( 7.286 -3.795 17.239) 19.096 6.995 ( 7.286 3.795 17.239) 19.096 7.681 ( -6.436 -9.454 2.194) 11.645 7.681 ( -6.436 9.454 2.194) 11.645 7.863 ( -10.321 -0.959 -0.759) 10.393 7.863 ( -10.321 0.959 -0.759) 10.393 8.800 ( 5.976 -11.287 -29.272) 31.937 8.800 ( 5.976 11.287 -29.272) 31.937 9.214 ( -14.842 -7.895 -32.061) 36.201 9.214 ( -14.842 7.895 -32.061) 36.201 11.653 ( 4.975 -3.298 18.754) 19.680 11.653 ( 4.975 3.298 18.754) 19.680 11.863 ( -4.862 -7.822 21.091) 23.014 11.863 ( -4.862 7.822 21.091) 23.014 12.905 ( 8.105 -4.727 -3.923) 10.169 12.905 ( 8.105 4.727 -3.923) 10.169 13.116 ( -1.684 -4.463 0.148) 4.772 13.116 ( -1.684 4.463 0.148) 4.772 13.493 ( 1.360 -6.270 -3.621) 7.367 13.493 ( 1.360 6.270 -3.621) 7.367 13.606 ( -2.961 -1.930 -2.465) 4.309 13.606 ( -2.961 1.930 -2.465) 4.309 25.929 ( 0.378 -0.346 0.428) 0.667 25.929 ( 0.378 0.346 0.428) 0.667 25.940 ( -0.151 -0.279 0.346) 0.469 25.940 ( -0.151 0.279 0.346) 0.469 ======================= Grid point 307 (65/76) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( -1.645 -5.718 -0.015) 5.950 3.881 ( 1.645 -5.718 -0.015) 5.950 3.881 ( -1.645 5.718 -0.015) 5.950 3.881 ( 1.645 5.718 -0.015) 5.950 4.032 ( -8.774 -6.495 -6.018) 12.466 4.032 ( 0.066 -4.790 -6.018) 7.692 4.032 ( -0.066 4.790 -6.018) 7.692 4.032 ( 8.774 6.495 -6.018) 12.466 7.045 ( -2.448 -5.107 17.529) 18.421 7.045 ( 0.981 -4.983 17.529) 18.250 7.045 ( -0.981 4.983 17.529) 18.250 7.045 ( 2.448 5.107 17.529) 18.421 7.674 ( -5.906 -3.509 0.961) 6.937 7.674 ( 5.782 -3.457 0.961) 6.805 7.674 ( -5.782 3.457 0.961) 6.805 7.674 ( 5.906 3.509 0.961) 6.937 8.963 ( -9.673 -10.818 -31.914) 35.058 8.963 ( 8.435 -10.555 -31.914) 34.656 8.963 ( -8.435 10.555 -31.914) 34.656 8.963 ( 9.673 10.818 -31.914) 35.058 11.757 ( -5.192 -5.671 21.095) 22.453 11.757 ( 4.894 -5.605 21.095) 22.369 11.757 ( -4.894 5.605 21.095) 22.369 11.757 ( 5.192 5.671 21.095) 22.453 13.043 ( -4.060 -7.516 -2.369) 8.865 13.043 ( 1.666 -7.284 -2.369) 7.839 13.043 ( -1.666 7.284 -2.369) 7.839 13.043 ( 4.060 7.516 -2.369) 8.865 13.542 ( -3.056 -4.081 -3.068) 5.951 13.542 ( 2.996 -4.070 -3.068) 5.912 13.542 ( -2.996 4.070 -3.068) 5.912 13.542 ( 3.056 4.081 -3.068) 5.951 25.936 ( -0.286 -0.303 0.420) 0.592 25.936 ( 0.260 -0.297 0.420) 0.576 25.936 ( -0.260 0.297 0.420) 0.576 25.936 ( 0.286 0.303 0.420) 0.592 ======================= Grid point 399 (66/76) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( 11.951 11.951 11.951) 20.700 3.116 ( 11.951 11.951 11.951) 20.700 3.680 ( 1.560 1.560 1.560) 2.702 3.680 ( 1.560 1.560 1.560) 2.702 3.847 ( 0.077 0.077 0.077) 0.133 4.260 ( -4.283 -4.283 -4.283) 7.418 4.552 ( -6.821 -6.821 -6.821) 11.814 4.552 ( -6.821 -6.821 -6.821) 11.814 6.257 ( 23.501 23.501 23.501) 40.705 6.661 ( 14.398 14.398 14.398) 24.939 6.661 ( 14.398 14.398 14.398) 24.939 6.885 ( 11.980 11.980 11.980) 20.750 7.783 ( -0.857 -0.857 -0.857) 1.484 7.783 ( -0.857 -0.857 -0.857) 1.484 8.192 ( -6.635 -6.635 -6.635) 11.492 8.559 ( -11.875 -11.875 -11.875) 20.567 8.559 ( -11.875 -11.875 -11.875) 20.567 8.711 ( -9.588 -9.588 -9.588) 16.607 9.325 ( -18.485 -18.485 -18.485) 32.017 9.325 ( -18.485 -18.485 -18.485) 32.017 11.713 ( 6.767 6.767 6.767) 11.721 11.792 ( 4.951 4.951 4.951) 8.575 11.792 ( 4.951 4.951 4.951) 8.575 12.578 ( 3.197 3.197 3.197) 5.537 12.578 ( 3.197 3.197 3.197) 5.537 12.741 ( -2.040 -2.040 -2.040) 3.533 13.000 ( 2.785 2.785 2.785) 4.823 13.000 ( 2.785 2.785 2.785) 4.823 13.254 ( 3.095 3.095 3.095) 5.360 13.641 ( -2.880 -2.880 -2.880) 4.988 13.641 ( -2.880 -2.880 -2.880) 4.988 13.646 ( -0.766 -0.766 -0.766) 1.327 25.912 ( 0.375 0.375 0.375) 0.650 25.933 ( 0.267 0.267 0.267) 0.462 25.933 ( 0.267 0.267 0.267) 0.462 25.954 ( -0.192 -0.192 -0.192) 0.333 ======================= Grid point 400 (67/76) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( 8.399 10.563 11.243) 17.565 3.464 ( 15.944 6.509 6.523) 18.416 3.608 ( -3.984 4.905 5.707) 8.515 3.833 ( 9.364 -1.109 -2.563) 9.772 3.896 ( 2.838 -1.303 -1.118) 3.317 4.128 ( -8.082 -1.852 -2.227) 8.585 4.380 ( -6.795 -7.336 -6.620) 11.992 4.428 ( -7.522 -8.176 -8.568) 14.030 6.681 ( 16.581 20.531 20.763) 33.579 6.865 ( 6.452 15.361 16.181) 23.226 6.954 ( 11.870 14.604 13.830) 23.355 7.075 ( 6.122 13.429 13.099) 19.733 7.746 ( 3.926 -1.679 -2.183) 4.796 7.875 ( 3.003 -3.561 -4.420) 6.421 8.037 ( -7.450 -5.284 -5.218) 10.519 8.234 ( -13.616 -9.550 -5.022) 17.372 8.367 ( -8.361 -4.731 -18.746) 21.064 8.498 ( -14.229 -17.683 -5.237) 23.293 9.028 ( -4.878 -21.857 -24.284) 33.034 9.117 ( -6.839 -24.560 -23.677) 34.793 11.779 ( 1.394 10.596 11.117) 15.421 11.819 ( -0.144 9.584 9.166) 13.262 11.982 ( 10.760 5.735 5.501) 13.376 12.466 ( -11.133 7.798 5.458) 14.647 12.654 ( 2.611 3.048 2.328) 4.640 12.689 ( -0.466 0.441 5.839) 5.874 13.061 ( 4.358 3.008 0.174) 5.298 13.167 ( 6.539 -4.353 -4.140) 8.879 13.296 ( 2.420 2.168 2.462) 4.076 13.554 ( -5.334 -3.327 -2.673) 6.831 13.605 ( -0.535 -3.329 -3.843) 5.113 13.632 ( -0.749 -1.753 -1.870) 2.670 25.921 ( 0.433 0.436 0.438) 0.755 25.934 ( -0.107 0.392 0.409) 0.576 25.940 ( 0.306 0.225 0.206) 0.433 25.950 ( -0.203 -0.000 0.000) 0.203 ======================= Grid point 401 (68/76) ======================= q-point: (-0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( -7.430 7.623 8.956) 13.911 3.452 ( 7.430 7.623 8.956) 13.911 3.807 ( -12.522 3.164 2.499) 13.155 3.807 ( 12.522 3.164 2.499) 13.155 4.003 ( -5.330 -2.556 -3.386) 6.812 4.003 ( 5.330 -2.556 -3.386) 6.812 4.308 ( -1.569 -8.194 -7.854) 11.458 4.308 ( 1.569 -8.194 -7.854) 11.458 6.896 ( -4.137 17.195 18.139) 25.334 6.896 ( 4.137 17.195 18.139) 25.334 7.113 ( -2.990 14.650 13.595) 20.208 7.113 ( 2.990 14.650 13.595) 20.208 7.899 ( -2.532 -4.423 -3.077) 5.953 7.899 ( 2.532 -4.423 -3.077) 5.953 7.971 ( -9.187 -3.055 -8.433) 12.839 7.971 ( 9.187 -3.055 -8.433) 12.839 8.296 ( -3.445 -14.567 -9.749) 17.864 8.296 ( 3.445 -14.567 -9.749) 17.864 9.024 ( -2.573 -24.424 -25.048) 35.080 9.024 ( 2.573 -24.424 -25.048) 35.080 11.803 ( -1.066 11.070 11.224) 15.801 11.803 ( 1.066 11.070 11.224) 15.801 12.218 ( -12.145 7.442 6.289) 15.571 12.218 ( 12.145 7.442 6.289) 15.571 12.684 ( -0.566 2.283 4.618) 5.182 12.684 ( 0.566 2.283 4.618) 5.182 13.159 ( -4.414 0.919 -1.134) 4.649 13.159 ( 4.414 0.919 -1.134) 4.649 13.422 ( -7.419 -3.065 -2.064) 8.288 13.422 ( 7.419 -3.065 -2.064) 8.288 13.614 ( -0.955 -2.714 -3.085) 4.219 13.614 ( 0.955 -2.714 -3.085) 4.219 25.929 ( -0.358 0.439 0.448) 0.722 25.929 ( 0.358 0.439 0.448) 0.722 25.946 ( -0.224 0.153 0.144) 0.306 25.946 ( 0.224 0.153 0.144) 0.306 ======================= Grid point 411 (69/76) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.518 ( 9.054 10.092 6.875) 15.201 3.629 ( 10.566 10.048 3.106) 14.908 3.751 ( 0.407 6.051 0.933) 6.136 3.792 ( 5.463 -0.624 1.142) 5.615 3.908 ( 1.884 1.814 -2.003) 3.294 4.066 ( -4.207 -4.685 -2.342) 6.719 4.213 ( -8.146 -7.384 -4.256) 11.790 4.266 ( -8.034 -8.203 -8.053) 14.024 7.051 ( 14.081 14.534 19.106) 27.831 7.130 ( 8.377 9.559 16.351) 20.710 7.200 ( 10.534 9.375 14.101) 19.942 7.290 ( 7.394 6.856 13.750) 17.051 7.664 ( -1.023 -1.998 3.726) 4.350 7.866 ( -1.656 -1.908 -5.010) 5.611 7.902 ( -6.781 -7.134 -2.267) 10.100 8.004 ( -12.472 -12.287 -0.322) 17.511 8.164 ( -2.961 -3.960 -16.883) 17.592 8.426 ( -7.978 -1.564 -24.019) 25.358 8.609 ( -10.196 -14.308 -23.890) 29.655 8.761 ( -11.677 -11.501 -29.564) 33.804 11.928 ( 4.617 4.806 15.114) 16.518 12.028 ( 5.841 4.101 11.283) 13.351 12.034 ( 4.923 6.392 13.221) 15.488 12.427 ( -6.817 -7.543 16.198) 19.125 12.728 ( 4.679 5.342 -0.837) 7.151 12.817 ( 3.056 5.241 -4.181) 7.369 13.069 ( 1.288 -1.704 -1.230) 2.464 13.135 ( 0.584 1.084 -4.633) 4.793 13.339 ( 1.867 2.118 0.697) 2.908 13.511 ( -3.818 -1.117 -4.248) 5.820 13.525 ( -1.155 -3.603 -3.740) 5.320 13.594 ( -2.018 -2.117 -2.583) 3.902 25.930 ( 0.438 0.440 0.482) 0.786 25.941 ( 0.123 0.155 0.407) 0.453 25.943 ( 0.143 0.109 0.350) 0.393 25.949 ( -0.063 -0.064 0.161) 0.184 ======================= Grid point 412 (70/76) ======================= q-point: (-0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.656 ( -5.385 11.569 3.785) 13.311 3.656 ( 5.385 11.569 3.785) 13.311 3.868 ( -8.616 2.732 0.673) 9.064 3.868 ( 8.616 2.732 0.673) 9.064 3.961 ( -5.118 -1.691 -2.351) 5.880 3.961 ( 5.118 -1.691 -2.351) 5.880 4.128 ( -2.391 -9.521 -5.424) 11.215 4.128 ( 2.391 -9.521 -5.424) 11.215 7.206 ( -1.172 12.538 17.011) 21.165 7.206 ( 1.172 12.538 17.011) 21.165 7.349 ( -2.510 7.709 14.179) 16.333 7.349 ( 2.510 7.709 14.179) 16.333 7.761 ( -8.708 -6.907 2.364) 11.363 7.761 ( 8.708 -6.907 2.364) 11.363 7.825 ( -0.981 -9.208 -1.555) 9.390 7.825 ( 0.981 -9.208 -1.555) 9.390 8.213 ( -7.500 3.565 -23.642) 25.058 8.213 ( 7.500 3.565 -23.642) 25.058 8.603 ( -4.416 -16.261 -27.806) 32.513 8.603 ( 4.416 -16.261 -27.806) 32.513 12.000 ( -2.596 8.298 15.140) 17.459 12.000 ( 2.596 8.298 15.140) 17.459 12.247 ( -10.026 -2.980 15.278) 18.515 12.247 ( 10.026 -2.980 15.278) 18.515 12.809 ( -2.802 8.355 -2.476) 9.153 12.809 ( 2.802 8.355 -2.476) 9.153 13.119 ( -2.549 -4.957 -3.200) 6.427 13.119 ( 2.549 -4.957 -3.200) 6.427 13.407 ( -4.916 1.867 -2.738) 5.929 13.407 ( 4.916 1.867 -2.738) 5.929 13.550 ( -2.120 -3.528 -3.571) 5.449 13.550 ( 2.120 -3.528 -3.571) 5.449 25.938 ( -0.309 0.389 0.467) 0.682 25.938 ( 0.309 0.389 0.467) 0.682 25.947 ( -0.161 -0.028 0.300) 0.341 25.947 ( 0.161 -0.028 0.300) 0.341 ======================= Grid point 426 (71/76) ======================= q-point: ( 0.40 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.675 ( 11.954 -5.843 2.673) 13.571 3.675 ( 11.954 5.843 2.673) 13.571 3.856 ( 2.292 -8.887 1.253) 9.263 3.856 ( 2.292 8.887 1.253) 9.263 3.947 ( -2.150 -6.400 -1.558) 6.928 3.947 ( -2.150 6.400 -1.558) 6.928 4.136 ( -9.058 -1.546 -5.771) 10.851 4.136 ( -9.058 1.546 -5.771) 10.851 7.222 ( 12.857 -1.453 16.434) 20.916 7.222 ( 12.857 1.453 16.434) 20.916 7.333 ( 7.469 -2.785 14.815) 16.824 7.333 ( 7.469 2.785 14.815) 16.824 7.731 ( -7.662 -7.991 2.537) 11.358 7.731 ( -7.662 7.991 2.537) 11.358 7.838 ( -7.089 -1.926 -1.768) 7.556 7.838 ( -7.089 1.926 -1.768) 7.556 8.242 ( 2.301 -9.226 -23.918) 25.739 8.242 ( 2.301 9.226 -23.918) 25.739 8.591 ( -16.450 -5.601 -27.567) 32.586 8.591 ( -16.450 5.601 -27.567) 32.586 12.001 ( 8.269 -2.484 15.043) 17.345 12.001 ( 8.269 2.484 15.043) 17.345 12.243 ( -2.669 -9.849 15.545) 18.595 12.243 ( -2.669 9.849 15.545) 18.595 12.825 ( 7.995 -3.458 -3.578) 9.417 12.825 ( 7.995 3.458 -3.578) 9.417 13.101 ( -4.579 -3.624 -1.910) 6.144 13.101 ( -4.579 3.624 -1.910) 6.144 13.416 ( 1.587 -5.120 -3.351) 6.322 13.416 ( 1.587 5.120 -3.351) 6.322 13.546 ( -3.525 -2.337 -3.278) 5.351 13.546 ( -3.525 2.337 -3.278) 5.351 25.938 ( 0.389 -0.314 0.461) 0.680 25.938 ( 0.389 0.314 0.461) 0.680 25.947 ( -0.028 -0.168 0.306) 0.350 25.947 ( -0.028 0.168 0.306) 0.350 ======================= Grid point 428 (72/76) ======================= q-point: (-0.50 -0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.883 ( -3.191 -7.064 0.339) 7.758 3.883 ( 2.814 -7.023 0.339) 7.574 3.883 ( -2.814 7.023 0.339) 7.574 3.883 ( 3.191 7.064 0.339) 7.758 3.943 ( -7.274 -3.615 -2.563) 8.518 3.943 ( -0.932 -0.240 -2.563) 2.738 3.943 ( 0.932 0.240 -2.563) 2.738 3.943 ( 7.274 3.615 -2.563) 8.518 7.390 ( -1.093 -4.224 15.166) 15.781 7.390 ( -0.689 -4.203 15.166) 15.752 7.390 ( 0.689 4.203 15.166) 15.752 7.390 ( 1.093 4.224 15.166) 15.781 7.695 ( -4.574 -1.881 1.083) 5.063 7.695 ( -2.850 0.581 1.083) 3.104 7.695 ( 2.850 -0.581 1.083) 3.104 7.695 ( 4.574 1.881 1.083) 5.063 8.347 ( -7.780 -9.175 -26.951) 29.514 8.347 ( 6.876 -8.993 -26.951) 29.232 8.347 ( -6.876 8.993 -26.951) 29.232 8.347 ( 7.780 9.175 -26.951) 29.514 12.148 ( -6.095 -6.150 16.885) 18.975 12.148 ( 5.959 -6.117 16.885) 18.921 12.148 ( -5.959 6.117 16.885) 18.921 12.148 ( 6.095 6.150 16.885) 18.975 12.981 ( -5.235 -7.609 -3.713) 9.955 12.981 ( 0.884 -7.159 -3.713) 8.113 12.981 ( -0.884 7.159 -3.713) 8.113 12.981 ( 5.235 7.609 -3.713) 9.955 13.472 ( -3.491 -3.837 -3.520) 6.269 13.472 ( 3.440 -3.826 -3.520) 6.234 13.472 ( -3.440 3.826 -3.520) 6.234 13.472 ( 3.491 3.837 -3.520) 6.269 25.944 ( -0.227 -0.236 0.418) 0.531 25.944 ( 0.201 -0.231 0.418) 0.518 25.944 ( -0.201 0.231 0.418) 0.518 25.944 ( 0.227 0.236 0.418) 0.531 ======================= Grid point 532 (73/76) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.698 ( 6.697 6.697 6.697) 11.600 3.698 ( 6.697 6.697 6.697) 11.600 3.820 ( 2.461 2.461 2.461) 4.263 3.820 ( 2.461 2.461 2.461) 4.263 3.880 ( 0.818 0.818 0.818) 1.417 4.013 ( -3.148 -3.148 -3.148) 5.452 4.113 ( -6.152 -6.152 -6.152) 10.655 4.113 ( -6.152 -6.152 -6.152) 10.655 7.389 ( 12.667 12.667 12.667) 21.940 7.418 ( 9.069 9.069 9.069) 15.708 7.418 ( 9.069 9.069 9.069) 15.708 7.513 ( 7.594 7.594 7.594) 13.153 7.737 ( -0.615 -0.615 -0.615) 1.065 7.737 ( -0.615 -0.615 -0.615) 1.065 7.840 ( -4.272 -4.272 -4.272) 7.400 7.933 ( -7.795 -7.795 -7.795) 13.502 7.933 ( -7.795 -7.795 -7.795) 13.502 8.079 ( -9.154 -9.154 -9.154) 15.854 8.244 ( -14.481 -14.481 -14.481) 25.083 8.244 ( -14.481 -14.481 -14.481) 25.083 12.201 ( 7.677 7.677 7.677) 13.296 12.201 ( 7.677 7.677 7.677) 13.296 12.244 ( 9.084 9.084 9.084) 15.735 12.639 ( -1.197 -1.197 -1.197) 2.073 12.741 ( 1.938 1.938 1.938) 3.357 12.741 ( 1.938 1.938 1.938) 3.357 13.046 ( -2.105 -2.105 -2.105) 3.646 13.046 ( -2.105 -2.105 -2.105) 3.646 13.363 ( 0.795 0.795 0.795) 1.377 13.444 ( -2.510 -2.510 -2.510) 4.348 13.444 ( -2.510 -2.510 -2.510) 4.348 13.537 ( -2.949 -2.949 -2.949) 5.108 25.940 ( 0.425 0.425 0.425) 0.736 25.948 ( 0.189 0.189 0.189) 0.328 25.948 ( 0.189 0.189 0.189) 0.328 25.952 ( 0.055 0.055 0.055) 0.096 ======================= Grid point 533 (74/76) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.769 ( -3.240 6.039 6.636) 9.539 3.769 ( 3.240 6.039 6.636) 9.539 3.885 ( -5.812 1.469 0.952) 6.070 3.885 ( 5.812 1.469 0.952) 6.070 3.927 ( -3.924 -0.681 -1.175) 4.152 3.927 ( 3.924 -0.681 -1.175) 4.152 4.023 ( -0.759 -5.521 -5.096) 7.551 4.023 ( 0.759 -5.521 -5.096) 7.551 7.499 ( -1.273 9.875 10.752) 14.654 7.499 ( 1.273 9.875 10.752) 14.654 7.573 ( -2.879 8.069 7.309) 11.262 7.573 ( 2.879 8.069 7.309) 11.262 7.762 ( -1.865 -1.731 -4.672) 5.320 7.762 ( 1.865 -1.731 -4.672) 5.320 7.798 ( -5.695 -1.924 -2.267) 6.425 7.798 ( 5.695 -1.924 -2.267) 6.425 7.869 ( -3.723 -9.616 -5.668) 11.766 7.869 ( 3.723 -9.616 -5.668) 11.766 8.130 ( -1.539 -16.382 -17.162) 23.775 8.130 ( 1.539 -16.382 -17.162) 23.775 12.268 ( -0.662 10.965 10.955) 15.514 12.268 ( 0.662 10.965 10.955) 15.514 12.471 ( -10.861 5.292 5.192) 13.150 12.471 ( 10.861 5.292 5.192) 13.150 12.786 ( -0.910 1.141 1.536) 2.118 12.786 ( 0.910 1.141 1.536) 2.118 13.025 ( -0.745 -5.560 -5.930) 8.163 13.025 ( 0.745 -5.560 -5.930) 8.163 13.378 ( -1.884 -0.013 0.142) 1.889 13.378 ( 1.884 -0.013 0.142) 1.889 13.475 ( -2.881 -3.519 -3.590) 5.794 13.475 ( 2.881 -3.519 -3.590) 5.794 25.947 ( -0.237 0.351 0.353) 0.551 25.947 ( 0.237 0.351 0.353) 0.551 25.952 ( -0.065 0.120 0.118) 0.181 25.952 ( 0.065 0.120 0.118) 0.181 ======================= Grid point 549 (75/76) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.898 ( -3.238 -5.175 0.939) 6.176 3.898 ( 3.230 -5.174 0.939) 6.171 3.898 ( -3.230 5.174 0.939) 6.171 3.898 ( 3.238 5.175 0.939) 6.176 3.915 ( -3.085 -1.679 -0.567) 3.558 3.915 ( -1.475 -0.992 -0.567) 1.865 3.915 ( 1.475 0.992 -0.567) 1.865 3.915 ( 3.085 1.679 -0.567) 3.558 7.626 ( -2.762 -3.541 6.780) 8.132 7.626 ( 1.065 -3.304 6.780) 7.617 7.626 ( -1.065 3.304 6.780) 7.617 7.626 ( 2.762 3.541 6.780) 8.132 7.716 ( -3.620 -2.109 0.455) 4.214 7.716 ( -0.530 -1.114 0.455) 1.315 7.716 ( 0.530 1.114 0.455) 1.315 7.716 ( 3.620 2.109 0.455) 4.214 7.911 ( -5.326 -6.511 -13.722) 16.095 7.911 ( 4.539 -6.360 -13.722) 15.791 7.911 ( -4.539 6.360 -13.722) 15.791 7.911 ( 5.326 6.511 -13.722) 16.095 12.446 ( -5.672 -5.983 12.028) 14.582 12.446 ( 3.454 -5.544 12.028) 13.687 12.446 ( -3.454 5.544 12.028) 13.687 12.446 ( 5.672 5.983 12.028) 14.582 12.888 ( -4.435 -6.619 -5.319) 9.580 12.888 ( -1.300 -6.270 -5.319) 8.325 12.888 ( 1.300 6.270 -5.319) 8.325 12.888 ( 4.435 6.619 -5.319) 9.580 13.409 ( -2.592 -2.673 -2.358) 4.407 13.409 ( 2.368 -2.620 -2.358) 4.246 13.409 ( -2.368 2.620 -2.358) 4.246 13.409 ( 2.592 2.673 -2.358) 4.407 25.952 ( -0.129 -0.131 0.257) 0.316 25.952 ( 0.114 -0.128 0.257) 0.309 25.952 ( -0.114 0.128 0.257) 0.309 25.952 ( 0.129 0.131 0.257) 0.316 ======================= Grid point 735 (76/76) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 7.679 ( -0.000 -0.000 -0.000) 0.000 7.679 ( -0.000 -0.000 -0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.824 ( -0.000 -0.000 -0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 12.600 ( -0.000 -0.000 -0.000) 0.000 12.600 ( -0.000 -0.000 -0.000) 0.000 12.600 ( 0.000 0.000 0.000) 0.000 12.600 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 0.000) 0.000 25.954 ( 0.000 0.000 0.000) 0.000 25.954 ( 0.000 0.000 0.000) 0.000 25.954 ( 0.000 0.000 0.000) 0.000 25.954 ( 0.000 0.000 0.000) 0.000 =================== 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 3/36000 10.0 1685.247 1685.247 1685.247 0.000 0.000 -0.000 3/36000 20.0 1782.373 1782.373 1782.373 0.000 0.000 -0.000 3/36000 30.0 664.516 664.516 664.516 0.000 0.000 -0.000 3/36000 40.0 351.468 351.468 351.468 0.000 0.000 -0.000 3/36000 50.0 220.950 220.950 220.950 0.000 0.000 -0.000 3/36000 60.0 152.034 152.034 152.034 0.000 0.000 -0.000 3/36000 70.0 110.771 110.771 110.771 0.000 0.000 -0.000 3/36000 80.0 84.251 84.251 84.251 0.000 0.000 -0.000 3/36000 90.0 66.400 66.400 66.400 0.000 0.000 -0.000 3/36000 100.0 53.942 53.942 53.942 0.000 0.000 -0.000 3/36000 110.0 44.970 44.970 44.970 0.000 0.000 -0.000 3/36000 120.0 38.323 38.323 38.323 0.000 0.000 -0.000 3/36000 130.0 33.269 33.269 33.269 0.000 0.000 -0.000 3/36000 140.0 29.335 29.335 29.335 0.000 0.000 -0.000 3/36000 150.0 26.208 26.208 26.208 0.000 0.000 -0.000 3/36000 160.0 23.676 23.676 23.676 0.000 0.000 -0.000 3/36000 170.0 21.589 21.589 21.589 0.000 0.000 -0.000 3/36000 180.0 19.845 19.845 19.845 0.000 0.000 -0.000 3/36000 190.0 18.367 18.367 18.367 0.000 0.000 -0.000 3/36000 200.0 17.099 17.099 17.099 0.000 0.000 -0.000 3/36000 210.0 16.002 16.002 16.002 0.000 0.000 -0.000 3/36000 220.0 15.041 15.041 15.041 0.000 0.000 -0.000 3/36000 230.0 14.195 14.195 14.195 0.000 0.000 -0.000 3/36000 240.0 13.442 13.442 13.442 0.000 0.000 -0.000 3/36000 250.0 12.769 12.769 12.769 0.000 0.000 -0.000 3/36000 260.0 12.164 12.164 12.164 0.000 0.000 -0.000 3/36000 270.0 11.616 11.616 11.616 0.000 0.000 -0.000 3/36000 280.0 11.117 11.117 11.117 0.000 0.000 -0.000 3/36000 290.0 10.662 10.662 10.662 0.000 0.000 -0.000 3/36000 300.0 10.244 10.244 10.244 0.000 0.000 -0.000 3/36000 310.0 9.859 9.859 9.859 0.000 0.000 -0.000 3/36000 320.0 9.504 9.504 9.504 0.000 0.000 -0.000 3/36000 330.0 9.174 9.174 9.174 0.000 0.000 -0.000 3/36000 340.0 8.868 8.868 8.868 0.000 0.000 -0.000 3/36000 350.0 8.582 8.582 8.582 0.000 0.000 -0.000 3/36000 360.0 8.315 8.315 8.315 0.000 0.000 -0.000 3/36000 370.0 8.064 8.064 8.064 0.000 0.000 -0.000 3/36000 380.0 7.829 7.829 7.829 0.000 0.000 -0.000 3/36000 390.0 7.608 7.608 7.608 0.000 0.000 -0.000 3/36000 400.0 7.399 7.399 7.399 0.000 0.000 -0.000 3/36000 410.0 7.202 7.202 7.202 0.000 0.000 -0.000 3/36000 420.0 7.016 7.016 7.016 0.000 0.000 -0.000 3/36000 430.0 6.839 6.839 6.839 0.000 0.000 -0.000 3/36000 440.0 6.672 6.672 6.672 0.000 0.000 -0.000 3/36000 450.0 6.512 6.512 6.512 0.000 0.000 -0.000 3/36000 460.0 6.361 6.361 6.361 0.000 0.000 -0.000 3/36000 470.0 6.216 6.216 6.216 0.000 0.000 -0.000 3/36000 480.0 6.078 6.078 6.078 0.000 0.000 -0.000 3/36000 490.0 5.946 5.946 5.946 0.000 0.000 -0.000 3/36000 500.0 5.820 5.820 5.820 0.000 0.000 -0.000 3/36000 510.0 5.700 5.700 5.700 0.000 0.000 -0.000 3/36000 520.0 5.584 5.584 5.584 0.000 0.000 -0.000 3/36000 530.0 5.473 5.473 5.473 0.000 0.000 -0.000 3/36000 540.0 5.367 5.367 5.367 0.000 0.000 -0.000 3/36000 550.0 5.264 5.264 5.264 0.000 0.000 -0.000 3/36000 560.0 5.166 5.166 5.166 0.000 0.000 -0.000 3/36000 570.0 5.071 5.071 5.071 0.000 0.000 -0.000 3/36000 580.0 4.980 4.980 4.980 0.000 0.000 -0.000 3/36000 590.0 4.892 4.892 4.892 0.000 0.000 -0.000 3/36000 600.0 4.808 4.808 4.808 0.000 0.000 -0.000 3/36000 610.0 4.726 4.726 4.726 0.000 0.000 -0.000 3/36000 620.0 4.647 4.647 4.647 0.000 0.000 -0.000 3/36000 630.0 4.570 4.570 4.570 0.000 0.000 -0.000 3/36000 640.0 4.497 4.497 4.497 0.000 0.000 -0.000 3/36000 650.0 4.425 4.425 4.425 0.000 0.000 -0.000 3/36000 660.0 4.356 4.356 4.356 0.000 0.000 -0.000 3/36000 670.0 4.289 4.289 4.289 0.000 0.000 -0.000 3/36000 680.0 4.224 4.224 4.224 0.000 0.000 -0.000 3/36000 690.0 4.161 4.161 4.161 0.000 0.000 -0.000 3/36000 700.0 4.100 4.100 4.100 0.000 0.000 -0.000 3/36000 710.0 4.041 4.041 4.041 0.000 0.000 -0.000 3/36000 720.0 3.983 3.983 3.983 0.000 0.000 -0.000 3/36000 730.0 3.927 3.927 3.927 0.000 0.000 -0.000 3/36000 740.0 3.873 3.873 3.873 0.000 0.000 -0.000 3/36000 750.0 3.820 3.820 3.820 0.000 0.000 -0.000 3/36000 760.0 3.769 3.769 3.769 0.000 0.000 -0.000 3/36000 770.0 3.718 3.718 3.718 0.000 0.000 -0.000 3/36000 780.0 3.670 3.670 3.670 0.000 0.000 -0.000 3/36000 790.0 3.622 3.622 3.622 0.000 0.000 -0.000 3/36000 800.0 3.576 3.576 3.576 0.000 0.000 -0.000 3/36000 810.0 3.531 3.531 3.531 0.000 0.000 -0.000 3/36000 820.0 3.487 3.487 3.487 0.000 0.000 -0.000 3/36000 830.0 3.445 3.445 3.445 0.000 0.000 -0.000 3/36000 840.0 3.403 3.403 3.403 0.000 0.000 -0.000 3/36000 850.0 3.362 3.362 3.362 0.000 0.000 -0.000 3/36000 860.0 3.322 3.322 3.322 0.000 0.000 -0.000 3/36000 870.0 3.284 3.284 3.284 0.000 0.000 -0.000 3/36000 880.0 3.246 3.246 3.246 0.000 0.000 -0.000 3/36000 890.0 3.209 3.209 3.209 0.000 0.000 -0.000 3/36000 900.0 3.172 3.172 3.172 0.000 0.000 -0.000 3/36000 910.0 3.137 3.137 3.137 0.000 0.000 -0.000 3/36000 920.0 3.102 3.102 3.102 0.000 0.000 -0.000 3/36000 930.0 3.069 3.069 3.069 0.000 0.000 -0.000 3/36000 940.0 3.036 3.036 3.036 0.000 0.000 -0.000 3/36000 950.0 3.003 3.003 3.003 0.000 0.000 -0.000 3/36000 960.0 2.972 2.972 2.972 0.000 0.000 -0.000 3/36000 970.0 2.941 2.941 2.941 0.000 0.000 -0.000 3/36000 980.0 2.910 2.910 2.910 0.000 0.000 -0.000 3/36000 990.0 2.880 2.880 2.880 0.000 0.000 -0.000 3/36000 1000.0 2.851 2.851 2.851 0.000 0.000 -0.000 3/36000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:55:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|