----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:11:49]------------------------- Compiled with OpenMP support (max 32 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 4.844183260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.844183260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.844183260000000 Atomic positions (fractional): *1 O 0.91128432331461 0.58871567668539 0.41128432331461 15.999 2 O 0.58871567668539 0.41128432331461 0.91128432331461 15.999 3 O 0.41128432331461 0.91128432331461 0.58871567668539 15.999 4 O 0.08871567668539 0.08871567668539 0.08871567668539 15.999 5 O 0.91128432331461 0.91128432331461 0.91128432331461 15.999 6 O 0.58871567668539 0.08871567668539 0.41128432331461 15.999 7 O 0.41128432331461 0.58871567668539 0.08871567668539 15.999 8 O 0.08871567668539 0.41128432331461 0.58871567668539 15.999 *9 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 12 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.844183260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.844183260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.844183260000000 Atomic positions (fractional): *1 O 0.91128432331461 0.58871567668539 0.41128432331461 15.999 > 1 2 O 0.58871567668539 0.41128432331461 0.91128432331461 15.999 > 2 3 O 0.41128432331461 0.91128432331461 0.58871567668539 15.999 > 3 4 O 0.08871567668539 0.08871567668539 0.08871567668539 15.999 > 4 5 O 0.91128432331461 0.91128432331461 0.91128432331461 15.999 > 5 6 O 0.58871567668539 0.08871567668539 0.41128432331461 15.999 > 6 7 O 0.41128432331461 0.58871567668539 0.08871567668539 15.999 > 7 8 O 0.08871567668539 0.41128432331461 0.58871567668539 15.999 > 8 *9 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 9 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 10 11 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 11 12 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.688366520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.688366520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.688366520000001 Atomic positions (fractional): *1 O 0.45564216165730 0.29435783834270 0.20564216165730 15.999 > 1 2 O 0.95564216165730 0.29435783834270 0.20564216165730 15.999 > 1 3 O 0.45564216165730 0.79435783834270 0.20564216165730 15.999 > 1 4 O 0.95564216165730 0.79435783834270 0.20564216165730 15.999 > 1 5 O 0.45564216165730 0.29435783834270 0.70564216165730 15.999 > 1 6 O 0.95564216165730 0.29435783834270 0.70564216165730 15.999 > 1 7 O 0.45564216165730 0.79435783834270 0.70564216165730 15.999 > 1 8 O 0.95564216165730 0.79435783834270 0.70564216165730 15.999 > 1 9 O 0.29435783834270 0.20564216165730 0.45564216165730 15.999 > 2 10 O 0.79435783834270 0.20564216165730 0.45564216165730 15.999 > 2 11 O 0.29435783834270 0.70564216165730 0.45564216165730 15.999 > 2 12 O 0.79435783834270 0.70564216165730 0.45564216165730 15.999 > 2 13 O 0.29435783834270 0.20564216165730 0.95564216165730 15.999 > 2 14 O 0.79435783834270 0.20564216165730 0.95564216165730 15.999 > 2 15 O 0.29435783834270 0.70564216165730 0.95564216165730 15.999 > 2 16 O 0.79435783834270 0.70564216165730 0.95564216165730 15.999 > 2 17 O 0.20564216165730 0.45564216165730 0.29435783834270 15.999 > 3 18 O 0.70564216165730 0.45564216165730 0.29435783834270 15.999 > 3 19 O 0.20564216165730 0.95564216165730 0.29435783834270 15.999 > 3 20 O 0.70564216165730 0.95564216165730 0.29435783834270 15.999 > 3 21 O 0.20564216165730 0.45564216165730 0.79435783834270 15.999 > 3 22 O 0.70564216165730 0.45564216165730 0.79435783834270 15.999 > 3 23 O 0.20564216165730 0.95564216165730 0.79435783834270 15.999 > 3 24 O 0.70564216165730 0.95564216165730 0.79435783834270 15.999 > 3 25 O 0.04435783834270 0.04435783834270 0.04435783834270 15.999 > 4 26 O 0.54435783834270 0.04435783834270 0.04435783834270 15.999 > 4 27 O 0.04435783834270 0.54435783834270 0.04435783834270 15.999 > 4 28 O 0.54435783834270 0.54435783834270 0.04435783834270 15.999 > 4 29 O 0.04435783834270 0.04435783834270 0.54435783834270 15.999 > 4 30 O 0.54435783834270 0.04435783834270 0.54435783834270 15.999 > 4 31 O 0.04435783834270 0.54435783834270 0.54435783834270 15.999 > 4 32 O 0.54435783834270 0.54435783834270 0.54435783834270 15.999 > 4 33 O 0.45564216165730 0.45564216165730 0.45564216165730 15.999 > 5 34 O 0.95564216165730 0.45564216165730 0.45564216165730 15.999 > 5 35 O 0.45564216165730 0.95564216165730 0.45564216165730 15.999 > 5 36 O 0.95564216165730 0.95564216165730 0.45564216165730 15.999 > 5 37 O 0.45564216165730 0.45564216165730 0.95564216165730 15.999 > 5 38 O 0.95564216165730 0.45564216165730 0.95564216165730 15.999 > 5 39 O 0.45564216165730 0.95564216165730 0.95564216165730 15.999 > 5 40 O 0.95564216165730 0.95564216165730 0.95564216165730 15.999 > 5 41 O 0.29435783834270 0.04435783834270 0.20564216165730 15.999 > 6 42 O 0.79435783834270 0.04435783834270 0.20564216165730 15.999 > 6 43 O 0.29435783834270 0.54435783834270 0.20564216165730 15.999 > 6 44 O 0.79435783834270 0.54435783834270 0.20564216165730 15.999 > 6 45 O 0.29435783834270 0.04435783834270 0.70564216165730 15.999 > 6 46 O 0.79435783834270 0.04435783834270 0.70564216165730 15.999 > 6 47 O 0.29435783834270 0.54435783834270 0.70564216165730 15.999 > 6 48 O 0.79435783834270 0.54435783834270 0.70564216165730 15.999 > 6 49 O 0.20564216165730 0.29435783834270 0.04435783834270 15.999 > 7 50 O 0.70564216165730 0.29435783834270 0.04435783834270 15.999 > 7 51 O 0.20564216165730 0.79435783834270 0.04435783834270 15.999 > 7 52 O 0.70564216165730 0.79435783834270 0.04435783834270 15.999 > 7 53 O 0.20564216165730 0.29435783834270 0.54435783834270 15.999 > 7 54 O 0.70564216165730 0.29435783834270 0.54435783834270 15.999 > 7 55 O 0.20564216165730 0.79435783834270 0.54435783834270 15.999 > 7 56 O 0.70564216165730 0.79435783834270 0.54435783834270 15.999 > 7 57 O 0.04435783834270 0.20564216165730 0.29435783834270 15.999 > 8 58 O 0.54435783834270 0.20564216165730 0.29435783834270 15.999 > 8 59 O 0.04435783834270 0.70564216165730 0.29435783834270 15.999 > 8 60 O 0.54435783834270 0.70564216165730 0.29435783834270 15.999 > 8 61 O 0.04435783834270 0.20564216165730 0.79435783834270 15.999 > 8 62 O 0.54435783834270 0.20564216165730 0.79435783834270 15.999 > 8 63 O 0.04435783834270 0.70564216165730 0.79435783834270 15.999 > 8 64 O 0.54435783834270 0.70564216165730 0.79435783834270 15.999 > 8 *65 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 9 66 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 9 67 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 9 68 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 9 69 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 9 70 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 9 71 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 9 72 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 9 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 10 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 10 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 10 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 10 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 10 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 10 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 10 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 10 81 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 11 82 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 11 83 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 11 84 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 11 85 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 11 86 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 11 87 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 11 88 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 11 89 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 12 90 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 12 91 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 12 92 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 12 93 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 12 94 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 12 95 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 12 96 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0684872 0.0000000 0.0000000 0.0000000 3.0684872 0.0000000 0.0000000 0.0000000 3.0684872 -------------------------- Born effective charges -------------------------- 1 O -1.0184865 -0.0903910 0.0602277 -0.0602277 -1.0184865 -0.0903910 0.0903910 -0.0602277 -1.0184865 2 O -1.0184865 -0.0903910 -0.0602277 -0.0602277 -1.0184865 0.0903910 -0.0903910 0.0602277 -1.0184865 3 O -1.0184865 0.0903910 -0.0602277 0.0602277 -1.0184865 -0.0903910 -0.0903910 -0.0602277 -1.0184865 4 O -1.0184865 0.0903910 0.0602277 0.0602277 -1.0184865 0.0903910 0.0903910 0.0602277 -1.0184865 5 O -1.0184865 0.0903910 0.0602277 0.0602277 -1.0184865 0.0903910 0.0903910 0.0602277 -1.0184865 6 O -1.0184865 0.0903910 -0.0602277 0.0602277 -1.0184865 -0.0903910 -0.0903910 -0.0602277 -1.0184865 7 O -1.0184865 -0.0903910 -0.0602277 -0.0602277 -1.0184865 0.0903910 -0.0903910 0.0602277 -1.0184865 8 O -1.0184865 -0.0903910 0.0602277 -0.0602277 -1.0184865 -0.0903910 0.0903910 -0.0602277 -1.0184865 9 Mg 2.0369731 -0.1683744 -0.1027404 0.1027404 2.0369731 -0.1683744 0.1683744 0.1027404 2.0369731 10 Mg 2.0369731 -0.1683744 0.1027404 0.1027404 2.0369731 0.1683744 -0.1683744 -0.1027404 2.0369731 11 Mg 2.0369731 0.1683744 0.1027404 -0.1027404 2.0369731 -0.1683744 -0.1683744 0.1027404 2.0369731 12 Mg 2.0369731 0.1683744 -0.1027404 -0.1027404 2.0369731 0.1683744 0.1683744 -0.1027404 2.0369731 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.100 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.104 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:11:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:11:53]------------------------- Compiled with OpenMP support (max 32 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 4.844183260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.844183260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.844183260000000 Atomic positions (fractional): 1 O 0.91128432331461 0.58871567668539 0.41128432331461 15.999 2 O 0.58871567668539 0.41128432331461 0.91128432331461 15.999 3 O 0.41128432331461 0.91128432331461 0.58871567668539 15.999 4 O 0.08871567668539 0.08871567668539 0.08871567668539 15.999 5 O 0.91128432331461 0.91128432331461 0.91128432331461 15.999 6 O 0.58871567668539 0.08871567668539 0.41128432331461 15.999 7 O 0.41128432331461 0.58871567668539 0.08871567668539 15.999 8 O 0.08871567668539 0.41128432331461 0.58871567668539 15.999 9 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 12 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.688366520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.688366520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.688366520000001 Atomic positions (fractional): 1 O 0.45564216165730 0.29435783834270 0.20564216165730 15.999 > 1 2 O 0.95564216165730 0.29435783834270 0.20564216165730 15.999 > 1 3 O 0.45564216165730 0.79435783834270 0.20564216165730 15.999 > 1 4 O 0.95564216165730 0.79435783834270 0.20564216165730 15.999 > 1 5 O 0.45564216165730 0.29435783834270 0.70564216165730 15.999 > 1 6 O 0.95564216165730 0.29435783834270 0.70564216165730 15.999 > 1 7 O 0.45564216165730 0.79435783834270 0.70564216165730 15.999 > 1 8 O 0.95564216165730 0.79435783834270 0.70564216165730 15.999 > 1 9 O 0.29435783834270 0.20564216165730 0.45564216165730 15.999 > 9 10 O 0.79435783834270 0.20564216165730 0.45564216165730 15.999 > 9 11 O 0.29435783834270 0.70564216165730 0.45564216165730 15.999 > 9 12 O 0.79435783834270 0.70564216165730 0.45564216165730 15.999 > 9 13 O 0.29435783834270 0.20564216165730 0.95564216165730 15.999 > 9 14 O 0.79435783834270 0.20564216165730 0.95564216165730 15.999 > 9 15 O 0.29435783834270 0.70564216165730 0.95564216165730 15.999 > 9 16 O 0.79435783834270 0.70564216165730 0.95564216165730 15.999 > 9 17 O 0.20564216165730 0.45564216165730 0.29435783834270 15.999 > 17 18 O 0.70564216165730 0.45564216165730 0.29435783834270 15.999 > 17 19 O 0.20564216165730 0.95564216165730 0.29435783834270 15.999 > 17 20 O 0.70564216165730 0.95564216165730 0.29435783834270 15.999 > 17 21 O 0.20564216165730 0.45564216165730 0.79435783834270 15.999 > 17 22 O 0.70564216165730 0.45564216165730 0.79435783834270 15.999 > 17 23 O 0.20564216165730 0.95564216165730 0.79435783834270 15.999 > 17 24 O 0.70564216165730 0.95564216165730 0.79435783834270 15.999 > 17 25 O 0.04435783834270 0.04435783834270 0.04435783834270 15.999 > 25 26 O 0.54435783834270 0.04435783834270 0.04435783834270 15.999 > 25 27 O 0.04435783834270 0.54435783834270 0.04435783834270 15.999 > 25 28 O 0.54435783834270 0.54435783834270 0.04435783834270 15.999 > 25 29 O 0.04435783834270 0.04435783834270 0.54435783834270 15.999 > 25 30 O 0.54435783834270 0.04435783834270 0.54435783834270 15.999 > 25 31 O 0.04435783834270 0.54435783834270 0.54435783834270 15.999 > 25 32 O 0.54435783834270 0.54435783834270 0.54435783834270 15.999 > 25 33 O 0.45564216165730 0.45564216165730 0.45564216165730 15.999 > 33 34 O 0.95564216165730 0.45564216165730 0.45564216165730 15.999 > 33 35 O 0.45564216165730 0.95564216165730 0.45564216165730 15.999 > 33 36 O 0.95564216165730 0.95564216165730 0.45564216165730 15.999 > 33 37 O 0.45564216165730 0.45564216165730 0.95564216165730 15.999 > 33 38 O 0.95564216165730 0.45564216165730 0.95564216165730 15.999 > 33 39 O 0.45564216165730 0.95564216165730 0.95564216165730 15.999 > 33 40 O 0.95564216165730 0.95564216165730 0.95564216165730 15.999 > 33 41 O 0.29435783834270 0.04435783834270 0.20564216165730 15.999 > 41 42 O 0.79435783834270 0.04435783834270 0.20564216165730 15.999 > 41 43 O 0.29435783834270 0.54435783834270 0.20564216165730 15.999 > 41 44 O 0.79435783834270 0.54435783834270 0.20564216165730 15.999 > 41 45 O 0.29435783834270 0.04435783834270 0.70564216165730 15.999 > 41 46 O 0.79435783834270 0.04435783834270 0.70564216165730 15.999 > 41 47 O 0.29435783834270 0.54435783834270 0.70564216165730 15.999 > 41 48 O 0.79435783834270 0.54435783834270 0.70564216165730 15.999 > 41 49 O 0.20564216165730 0.29435783834270 0.04435783834270 15.999 > 49 50 O 0.70564216165730 0.29435783834270 0.04435783834270 15.999 > 49 51 O 0.20564216165730 0.79435783834270 0.04435783834270 15.999 > 49 52 O 0.70564216165730 0.79435783834270 0.04435783834270 15.999 > 49 53 O 0.20564216165730 0.29435783834270 0.54435783834270 15.999 > 49 54 O 0.70564216165730 0.29435783834270 0.54435783834270 15.999 > 49 55 O 0.20564216165730 0.79435783834270 0.54435783834270 15.999 > 49 56 O 0.70564216165730 0.79435783834270 0.54435783834270 15.999 > 49 57 O 0.04435783834270 0.20564216165730 0.29435783834270 15.999 > 57 58 O 0.54435783834270 0.20564216165730 0.29435783834270 15.999 > 57 59 O 0.04435783834270 0.70564216165730 0.29435783834270 15.999 > 57 60 O 0.54435783834270 0.70564216165730 0.29435783834270 15.999 > 57 61 O 0.04435783834270 0.20564216165730 0.79435783834270 15.999 > 57 62 O 0.54435783834270 0.20564216165730 0.79435783834270 15.999 > 57 63 O 0.04435783834270 0.70564216165730 0.79435783834270 15.999 > 57 64 O 0.54435783834270 0.70564216165730 0.79435783834270 15.999 > 57 65 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 65 66 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 65 67 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 65 68 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 65 69 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 65 70 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 65 71 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 65 72 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 65 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 73 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 73 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 73 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 73 81 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 81 82 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 81 83 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 81 84 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 81 85 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 81 86 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 81 87 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 81 88 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 81 89 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 89 90 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 89 91 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 89 92 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 89 93 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 89 94 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 89 95 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 89 96 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0684872 0.0000000 0.0000000 0.0000000 3.0684872 0.0000000 0.0000000 0.0000000 3.0684872 -------------------------- Born effective charges -------------------------- 1 O -1.0184865 -0.0903910 0.0602277 -0.0602277 -1.0184865 -0.0903910 0.0903910 -0.0602277 -1.0184865 2 O -1.0184865 -0.0903910 -0.0602277 -0.0602277 -1.0184865 0.0903910 -0.0903910 0.0602277 -1.0184865 3 O -1.0184865 0.0903910 -0.0602277 0.0602277 -1.0184865 -0.0903910 -0.0903910 -0.0602277 -1.0184865 4 O -1.0184865 0.0903910 0.0602277 0.0602277 -1.0184865 0.0903910 0.0903910 0.0602277 -1.0184865 5 O -1.0184865 0.0903910 0.0602277 0.0602277 -1.0184865 0.0903910 0.0903910 0.0602277 -1.0184865 6 O -1.0184865 0.0903910 -0.0602277 0.0602277 -1.0184865 -0.0903910 -0.0903910 -0.0602277 -1.0184865 7 O -1.0184865 -0.0903910 -0.0602277 -0.0602277 -1.0184865 0.0903910 -0.0903910 0.0602277 -1.0184865 8 O -1.0184865 -0.0903910 0.0602277 -0.0602277 -1.0184865 -0.0903910 0.0903910 -0.0602277 -1.0184865 9 Mg 2.0369731 -0.1683744 -0.1027404 0.1027404 2.0369731 -0.1683744 0.1683744 0.1027404 2.0369731 10 Mg 2.0369731 -0.1683744 0.1027404 0.1027404 2.0369731 0.1683744 -0.1683744 -0.1027404 2.0369731 11 Mg 2.0369731 0.1683744 0.1027404 -0.1027404 2.0369731 -0.1683744 -0.1683744 0.1027404 2.0369731 12 Mg 2.0369731 0.1683744 -0.1027404 -0.1027404 2.0369731 0.1683744 0.1683744 -0.1027404 2.0369731 ---------------------------------------------------------------------------- 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: -0.00000015 (yyy) -0.00000015 (yyy) -0.00000015 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (xz) 0.00000004 (xz) 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 19:11:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:11:58]------------------------- Compiled with OpenMP support (max 32 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 4.844183260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.844183260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.844183260000000 Atomic positions (fractional): 1 O 0.91128432331461 0.58871567668539 0.41128432331461 15.999 2 O 0.58871567668539 0.41128432331461 0.91128432331461 15.999 3 O 0.41128432331461 0.91128432331461 0.58871567668539 15.999 4 O 0.08871567668539 0.08871567668539 0.08871567668539 15.999 5 O 0.91128432331461 0.91128432331461 0.91128432331461 15.999 6 O 0.58871567668539 0.08871567668539 0.41128432331461 15.999 7 O 0.41128432331461 0.58871567668539 0.08871567668539 15.999 8 O 0.08871567668539 0.41128432331461 0.58871567668539 15.999 9 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 10 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 11 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 12 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.688366520000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.688366520000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.688366520000001 Atomic positions (fractional): 1 O 0.45564216165730 0.29435783834270 0.20564216165730 15.999 > 1 2 O 0.95564216165730 0.29435783834270 0.20564216165730 15.999 > 1 3 O 0.45564216165730 0.79435783834270 0.20564216165730 15.999 > 1 4 O 0.95564216165730 0.79435783834270 0.20564216165730 15.999 > 1 5 O 0.45564216165730 0.29435783834270 0.70564216165730 15.999 > 1 6 O 0.95564216165730 0.29435783834270 0.70564216165730 15.999 > 1 7 O 0.45564216165730 0.79435783834270 0.70564216165730 15.999 > 1 8 O 0.95564216165730 0.79435783834270 0.70564216165730 15.999 > 1 9 O 0.29435783834270 0.20564216165730 0.45564216165730 15.999 > 9 10 O 0.79435783834270 0.20564216165730 0.45564216165730 15.999 > 9 11 O 0.29435783834270 0.70564216165730 0.45564216165730 15.999 > 9 12 O 0.79435783834270 0.70564216165730 0.45564216165730 15.999 > 9 13 O 0.29435783834270 0.20564216165730 0.95564216165730 15.999 > 9 14 O 0.79435783834270 0.20564216165730 0.95564216165730 15.999 > 9 15 O 0.29435783834270 0.70564216165730 0.95564216165730 15.999 > 9 16 O 0.79435783834270 0.70564216165730 0.95564216165730 15.999 > 9 17 O 0.20564216165730 0.45564216165730 0.29435783834270 15.999 > 17 18 O 0.70564216165730 0.45564216165730 0.29435783834270 15.999 > 17 19 O 0.20564216165730 0.95564216165730 0.29435783834270 15.999 > 17 20 O 0.70564216165730 0.95564216165730 0.29435783834270 15.999 > 17 21 O 0.20564216165730 0.45564216165730 0.79435783834270 15.999 > 17 22 O 0.70564216165730 0.45564216165730 0.79435783834270 15.999 > 17 23 O 0.20564216165730 0.95564216165730 0.79435783834270 15.999 > 17 24 O 0.70564216165730 0.95564216165730 0.79435783834270 15.999 > 17 25 O 0.04435783834270 0.04435783834270 0.04435783834270 15.999 > 25 26 O 0.54435783834270 0.04435783834270 0.04435783834270 15.999 > 25 27 O 0.04435783834270 0.54435783834270 0.04435783834270 15.999 > 25 28 O 0.54435783834270 0.54435783834270 0.04435783834270 15.999 > 25 29 O 0.04435783834270 0.04435783834270 0.54435783834270 15.999 > 25 30 O 0.54435783834270 0.04435783834270 0.54435783834270 15.999 > 25 31 O 0.04435783834270 0.54435783834270 0.54435783834270 15.999 > 25 32 O 0.54435783834270 0.54435783834270 0.54435783834270 15.999 > 25 33 O 0.45564216165730 0.45564216165730 0.45564216165730 15.999 > 33 34 O 0.95564216165730 0.45564216165730 0.45564216165730 15.999 > 33 35 O 0.45564216165730 0.95564216165730 0.45564216165730 15.999 > 33 36 O 0.95564216165730 0.95564216165730 0.45564216165730 15.999 > 33 37 O 0.45564216165730 0.45564216165730 0.95564216165730 15.999 > 33 38 O 0.95564216165730 0.45564216165730 0.95564216165730 15.999 > 33 39 O 0.45564216165730 0.95564216165730 0.95564216165730 15.999 > 33 40 O 0.95564216165730 0.95564216165730 0.95564216165730 15.999 > 33 41 O 0.29435783834270 0.04435783834270 0.20564216165730 15.999 > 41 42 O 0.79435783834270 0.04435783834270 0.20564216165730 15.999 > 41 43 O 0.29435783834270 0.54435783834270 0.20564216165730 15.999 > 41 44 O 0.79435783834270 0.54435783834270 0.20564216165730 15.999 > 41 45 O 0.29435783834270 0.04435783834270 0.70564216165730 15.999 > 41 46 O 0.79435783834270 0.04435783834270 0.70564216165730 15.999 > 41 47 O 0.29435783834270 0.54435783834270 0.70564216165730 15.999 > 41 48 O 0.79435783834270 0.54435783834270 0.70564216165730 15.999 > 41 49 O 0.20564216165730 0.29435783834270 0.04435783834270 15.999 > 49 50 O 0.70564216165730 0.29435783834270 0.04435783834270 15.999 > 49 51 O 0.20564216165730 0.79435783834270 0.04435783834270 15.999 > 49 52 O 0.70564216165730 0.79435783834270 0.04435783834270 15.999 > 49 53 O 0.20564216165730 0.29435783834270 0.54435783834270 15.999 > 49 54 O 0.70564216165730 0.29435783834270 0.54435783834270 15.999 > 49 55 O 0.20564216165730 0.79435783834270 0.54435783834270 15.999 > 49 56 O 0.70564216165730 0.79435783834270 0.54435783834270 15.999 > 49 57 O 0.04435783834270 0.20564216165730 0.29435783834270 15.999 > 57 58 O 0.54435783834270 0.20564216165730 0.29435783834270 15.999 > 57 59 O 0.04435783834270 0.70564216165730 0.29435783834270 15.999 > 57 60 O 0.54435783834270 0.70564216165730 0.29435783834270 15.999 > 57 61 O 0.04435783834270 0.20564216165730 0.79435783834270 15.999 > 57 62 O 0.54435783834270 0.20564216165730 0.79435783834270 15.999 > 57 63 O 0.04435783834270 0.70564216165730 0.79435783834270 15.999 > 57 64 O 0.54435783834270 0.70564216165730 0.79435783834270 15.999 > 57 65 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 65 66 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 65 67 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 65 68 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 65 69 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 65 70 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 65 71 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 65 72 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 65 73 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 73 78 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 73 79 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 73 80 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 73 81 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 81 82 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 81 83 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 81 84 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 81 85 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 81 86 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 81 87 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 81 88 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 81 89 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 89 90 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 89 91 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 89 92 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 89 93 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 89 94 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 89 95 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 89 96 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0684872 0.0000000 0.0000000 0.0000000 3.0684872 0.0000000 0.0000000 0.0000000 3.0684872 -------------------------- Born effective charges -------------------------- 1 O -1.0184865 -0.0903910 0.0602277 -0.0602277 -1.0184865 -0.0903910 0.0903910 -0.0602277 -1.0184865 2 O -1.0184865 -0.0903910 -0.0602277 -0.0602277 -1.0184865 0.0903910 -0.0903910 0.0602277 -1.0184865 3 O -1.0184865 0.0903910 -0.0602277 0.0602277 -1.0184865 -0.0903910 -0.0903910 -0.0602277 -1.0184865 4 O -1.0184865 0.0903910 0.0602277 0.0602277 -1.0184865 0.0903910 0.0903910 0.0602277 -1.0184865 5 O -1.0184865 0.0903910 0.0602277 0.0602277 -1.0184865 0.0903910 0.0903910 0.0602277 -1.0184865 6 O -1.0184865 0.0903910 -0.0602277 0.0602277 -1.0184865 -0.0903910 -0.0903910 -0.0602277 -1.0184865 7 O -1.0184865 -0.0903910 -0.0602277 -0.0602277 -1.0184865 0.0903910 -0.0903910 0.0602277 -1.0184865 8 O -1.0184865 -0.0903910 0.0602277 -0.0602277 -1.0184865 -0.0903910 0.0903910 -0.0602277 -1.0184865 9 Mg 2.0369731 -0.1683744 -0.1027404 0.1027404 2.0369731 -0.1683744 0.1683744 0.1027404 2.0369731 10 Mg 2.0369731 -0.1683744 0.1027404 0.1027404 2.0369731 0.1683744 -0.1683744 -0.1027404 2.0369731 11 Mg 2.0369731 0.1683744 0.1027404 -0.1027404 2.0369731 -0.1683744 -0.1683744 0.1027404 2.0369731 12 Mg 2.0369731 0.1683744 -0.1027404 -0.1027404 2.0369731 0.1683744 0.1683744 -0.1027404 2.0369731 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000015 (yyy) -0.00000015 (yyy) -0.00000015 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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: 0.86, Number of G-points: 305, Lambda: 0.16 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 7.40e-04 7.40e-04 7.40e-04 7.40e-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 6.461 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 10.935 ( 0.000 0.000 0.000) 0.000 11.385 ( 0.000 0.000 0.000) 0.000 11.385 ( 0.000 0.000 0.000) 0.000 11.385 ( 0.000 0.000 0.000) 0.000 12.042 ( 0.000 0.000 0.000) 0.000 12.042 ( 0.000 0.000 0.000) 0.000 12.042 ( 0.000 0.000 0.000) 0.000 12.685 ( 0.000 0.000 0.000) 0.000 12.685 ( 0.000 0.000 0.000) 0.000 12.685 ( 0.000 0.000 0.000) 0.000 12.813 ( 0.000 0.000 0.000) 0.000 12.813 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.663 ( 0.000 0.000 0.000) 0.000 13.663 ( 0.000 0.000 0.000) 0.000 13.663 ( 0.000 0.000 0.000) 0.000 13.689 ( 0.000 0.000 0.000) 0.000 13.689 ( 0.000 0.000 0.000) 0.000 13.689 ( 0.000 0.000 0.000) 0.000 26.840 ( 0.000 0.000 0.000) 0.000 26.840 ( 0.000 0.000 0.000) 0.000 26.840 ( 0.000 0.000 0.000) 0.000 27.162 ( 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 49.706 0.000 0.000) 49.706 1.045 ( 50.097 0.000 0.000) 50.097 1.818 ( 87.249 0.000 0.000) 87.249 6.443 ( -3.503 0.000 0.000) 3.503 6.540 ( -7.730 0.000 0.000) 7.730 6.559 ( 9.295 0.000 0.000) 9.295 6.630 ( 11.113 0.000 0.000) 11.113 6.688 ( 16.468 0.000 0.000) 16.468 6.918 ( 3.883 0.000 0.000) 3.883 9.731 ( -5.435 0.000 0.000) 5.435 9.777 ( -0.718 0.000 0.000) 0.718 10.008 ( -6.375 0.000 0.000) 6.375 10.886 ( -4.888 0.000 0.000) 4.888 11.206 ( -14.408 0.000 0.000) 14.408 11.238 ( -14.310 0.000 0.000) 14.310 11.652 ( -8.536 0.000 0.000) 8.536 12.025 ( -1.325 0.000 0.000) 1.325 12.063 ( 1.627 0.000 0.000) 1.627 12.243 ( 15.496 0.000 0.000) 15.496 12.637 ( -2.993 0.000 0.000) 2.993 12.705 ( 1.905 0.000 0.000) 1.905 12.807 ( -0.625 0.000 0.000) 0.625 12.839 ( 2.295 0.000 0.000) 2.295 13.111 ( -1.384 0.000 0.000) 1.384 13.135 ( 0.767 0.000 0.000) 0.767 13.418 ( -0.347 0.000 0.000) 0.347 13.488 ( -9.032 0.000 0.000) 9.032 13.651 ( -0.984 0.000 0.000) 0.984 13.735 ( 4.135 0.000 0.000) 4.135 13.821 ( 10.867 0.000 0.000) 10.867 13.857 ( 9.210 0.000 0.000) 9.210 17.408 ( -8.000 0.000 0.000) 8.000 26.840 ( 0.061 0.000 0.000) 0.061 26.840 ( 0.070 0.000 0.000) 0.070 26.848 ( 0.764 0.000 0.000) 0.764 27.154 ( -0.770 0.000 0.000) 0.770 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 47.792 0.000 0.000) 47.792 2.058 ( 47.879 0.000 0.000) 47.879 3.585 ( 83.458 0.000 0.000) 83.458 6.254 ( -14.748 0.000 0.000) 14.748 6.304 ( -15.017 0.000 0.000) 15.017 6.834 ( 17.120 0.000 0.000) 17.120 6.956 ( 20.015 0.000 0.000) 20.015 7.123 ( 15.860 0.000 0.000) 15.860 7.159 ( 28.120 0.000 0.000) 28.120 9.563 ( -10.703 0.000 0.000) 10.703 9.771 ( 0.448 0.000 0.000) 0.448 9.814 ( -12.295 0.000 0.000) 12.295 10.725 ( -11.026 0.000 0.000) 11.026 10.808 ( -26.451 0.000 0.000) 26.451 10.839 ( -21.339 0.000 0.000) 21.339 11.410 ( -14.452 0.000 0.000) 14.452 12.000 ( -0.900 0.000 0.000) 0.900 12.086 ( 0.271 0.000 0.000) 0.271 12.546 ( 11.599 0.000 0.000) 11.599 12.612 ( 0.804 0.000 0.000) 0.804 12.762 ( 3.257 0.000 0.000) 3.257 12.788 ( -1.194 0.000 0.000) 1.194 12.893 ( 2.529 0.000 0.000) 2.529 13.080 ( -1.668 0.000 0.000) 1.668 13.176 ( 3.504 0.000 0.000) 3.504 13.333 ( -4.739 0.000 0.000) 4.739 13.409 ( -0.477 0.000 0.000) 0.477 13.622 ( -1.812 0.000 0.000) 1.812 13.846 ( 6.433 0.000 0.000) 6.433 14.063 ( 11.288 0.000 0.000) 11.288 14.089 ( 14.280 0.000 0.000) 14.280 17.164 ( -15.548 0.000 0.000) 15.548 26.842 ( 0.103 0.000 0.000) 0.103 26.842 ( 0.113 0.000 0.000) 0.113 26.871 ( 1.445 0.000 0.000) 1.445 27.131 ( -1.459 0.000 0.000) 1.459 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 44.697 0.000 0.000) 44.697 3.013 ( 44.407 0.000 0.000) 44.407 5.218 ( 70.014 0.000 0.000) 70.014 5.860 ( -22.925 0.000 0.000) 22.925 5.951 ( -14.671 0.000 0.000) 14.671 7.253 ( 23.065 0.000 0.000) 23.065 7.431 ( 25.311 0.000 0.000) 25.311 7.541 ( 23.840 0.000 0.000) 23.840 7.798 ( 32.317 0.000 0.000) 32.317 9.296 ( -14.752 0.000 0.000) 14.752 9.504 ( -17.564 0.000 0.000) 17.564 9.774 ( -3.257 0.000 0.000) 3.257 10.187 ( -32.683 0.000 0.000) 32.683 10.335 ( -24.733 0.000 0.000) 24.733 10.423 ( -18.310 0.000 0.000) 18.310 11.076 ( -17.401 0.000 0.000) 17.401 11.991 ( -0.001 0.000 0.000) 0.001 12.073 ( -1.296 0.000 0.000) 1.296 12.663 ( 3.888 0.000 0.000) 3.888 12.696 ( 3.585 0.000 0.000) 3.585 12.759 ( -1.526 0.000 0.000) 1.526 12.800 ( 0.544 0.000 0.000) 0.544 12.932 ( 1.092 0.000 0.000) 1.092 13.037 ( -2.691 0.000 0.000) 2.691 13.272 ( 5.225 0.000 0.000) 5.225 13.320 ( 2.436 0.000 0.000) 2.436 13.401 ( -0.250 0.000 0.000) 0.250 13.578 ( -2.462 0.000 0.000) 2.462 13.996 ( 7.967 0.000 0.000) 7.967 14.254 ( 6.834 0.000 0.000) 6.834 14.479 ( 23.543 0.000 0.000) 23.543 16.773 ( -22.170 0.000 0.000) 22.170 26.844 ( 0.110 0.000 0.000) 0.110 26.845 ( 0.111 0.000 0.000) 0.111 26.906 ( 1.979 0.000 0.000) 1.979 27.095 ( -1.997 0.000 0.000) 1.997 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 40.506 0.000 0.000) 40.506 3.885 ( 39.961 0.000 0.000) 39.961 5.320 ( -29.227 0.000 0.000) 29.227 5.323 ( -27.795 0.000 0.000) 27.795 6.835 ( 67.733 0.000 0.000) 67.733 7.763 ( 25.483 0.000 0.000) 25.483 7.968 ( 25.511 0.000 0.000) 25.511 8.087 ( 28.785 0.000 0.000) 28.785 8.380 ( 17.268 0.000 0.000) 17.268 9.019 ( -7.439 0.000 0.000) 7.439 9.096 ( -21.719 0.000 0.000) 21.719 9.302 ( -41.015 0.000 0.000) 41.015 9.505 ( -31.148 0.000 0.000) 31.148 9.974 ( -24.793 0.000 0.000) 24.793 10.151 ( 6.130 0.000 0.000) 6.130 10.712 ( -17.367 0.000 0.000) 17.367 11.998 ( 0.657 0.000 0.000) 0.657 12.043 ( -1.444 0.000 0.000) 1.444 12.713 ( -0.632 0.000 0.000) 0.632 12.728 ( -1.340 0.000 0.000) 1.340 12.760 ( 5.243 0.000 0.000) 5.243 12.837 ( 2.920 0.000 0.000) 2.920 12.934 ( -0.940 0.000 0.000) 0.940 12.967 ( -4.088 0.000 0.000) 4.088 13.373 ( 1.953 0.000 0.000) 1.953 13.374 ( 4.465 0.000 0.000) 4.465 13.399 ( 0.009 0.000 0.000) 0.009 13.521 ( -2.954 0.000 0.000) 2.954 14.163 ( 7.764 0.000 0.000) 7.764 14.335 ( 0.899 0.000 0.000) 0.899 15.036 ( 29.534 0.000 0.000) 29.534 16.259 ( -27.308 0.000 0.000) 27.308 26.846 ( 0.075 0.000 0.000) 0.075 26.847 ( 0.064 0.000 0.000) 0.064 26.951 ( 2.320 0.000 0.000) 2.320 27.050 ( -2.333 0.000 0.000) 2.333 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.658 ( -34.840 0.000 0.000) 34.840 4.658 ( 34.840 0.000 0.000) 34.840 4.665 ( -35.216 0.000 0.000) 35.216 4.665 ( 35.216 0.000 0.000) 35.216 8.085 ( -44.132 0.000 0.000) 44.132 8.085 ( 44.132 0.000 0.000) 44.132 8.258 ( -20.682 0.000 0.000) 20.682 8.258 ( 20.682 0.000 0.000) 20.682 8.670 ( -11.074 0.000 0.000) 11.074 8.670 ( 11.074 0.000 0.000) 11.074 8.711 ( -30.244 0.000 0.000) 30.244 8.711 ( 30.244 0.000 0.000) 30.244 9.439 ( -24.334 0.000 0.000) 24.334 9.439 ( 24.334 0.000 0.000) 24.334 10.379 ( -14.331 0.000 0.000) 14.331 10.379 ( 14.331 0.000 0.000) 14.331 12.017 ( -1.104 0.000 0.000) 1.104 12.017 ( 1.104 0.000 0.000) 1.104 12.709 ( -0.399 0.000 0.000) 0.399 12.709 ( 0.399 0.000 0.000) 0.399 12.870 ( -5.170 0.000 0.000) 5.170 12.870 ( 5.170 0.000 0.000) 5.170 12.897 ( -2.529 0.000 0.000) 2.529 12.897 ( 2.529 0.000 0.000) 2.529 13.396 ( -0.441 0.000 0.000) 0.441 13.396 ( 0.441 0.000 0.000) 0.441 13.455 ( -3.508 0.000 0.000) 3.508 13.455 ( 3.508 0.000 0.000) 3.508 14.295 ( -4.537 0.000 0.000) 4.537 14.295 ( 4.537 0.000 0.000) 4.537 15.661 ( -30.193 0.000 0.000) 30.193 15.661 ( 30.193 0.000 0.000) 30.193 26.847 ( -0.009 0.000 0.000) 0.009 26.847 ( 0.009 0.000 0.000) 0.009 27.000 ( -2.442 0.000 0.000) 2.442 27.000 ( 2.442 0.000 0.000) 2.442 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 35.192 35.062 0.000) 49.677 1.474 ( 35.229 35.858 0.000) 50.268 2.560 ( 60.798 60.547 0.000) 85.804 6.460 ( -3.059 1.805 0.000) 3.551 6.514 ( 3.318 1.465 0.000) 3.627 6.566 ( 0.129 4.441 0.000) 4.443 6.703 ( 8.805 -0.901 0.000) 8.851 6.778 ( 3.057 1.806 0.000) 3.551 7.058 ( 15.968 19.523 0.000) 25.221 9.717 ( -1.071 -5.750 0.000) 5.849 9.748 ( -7.841 0.574 0.000) 7.862 9.880 ( -5.500 -9.329 0.000) 10.830 10.785 ( -9.083 -9.697 0.000) 13.287 11.017 ( -14.494 -16.150 0.000) 21.700 11.185 ( -5.985 -3.235 0.000) 6.803 11.427 ( -11.580 -9.312 0.000) 14.860 11.928 ( -1.571 -8.711 0.000) 8.851 12.296 ( -9.574 9.911 0.000) 13.780 12.300 ( 13.607 1.814 0.000) 13.728 12.485 ( -0.271 2.238 0.000) 2.254 12.665 ( 2.923 -1.954 0.000) 3.516 12.826 ( 1.652 -0.531 0.000) 1.735 13.104 ( -1.083 -2.041 0.000) 2.310 13.116 ( 10.048 5.770 0.000) 11.587 13.127 ( -0.067 1.106 0.000) 1.108 13.340 ( -3.311 2.798 0.000) 4.335 13.537 ( -6.377 4.278 0.000) 7.679 13.584 ( 3.386 -7.627 0.000) 8.345 13.849 ( 5.000 6.053 0.000) 7.851 13.870 ( 6.771 4.625 0.000) 8.200 13.934 ( 7.328 8.208 0.000) 11.004 17.346 ( -6.858 -6.900 0.000) 9.728 26.840 ( 0.092 0.007 0.000) 0.093 26.849 ( 0.762 0.145 0.000) 0.776 26.850 ( 0.111 0.813 0.000) 0.821 27.147 ( -0.738 -0.738 0.000) 1.044 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 42.546 21.617 0.000) 47.722 2.303 ( 42.725 23.538 0.000) 48.780 3.988 ( 73.451 36.509 0.000) 82.024 6.318 ( -13.403 5.622 0.000) 14.535 6.402 ( -13.642 9.641 0.000) 16.705 6.588 ( 7.404 -7.433 0.000) 10.491 6.993 ( 17.997 -7.371 0.000) 19.448 7.101 ( 26.307 -6.145 0.000) 27.015 7.489 ( 24.160 30.097 0.000) 38.595 9.463 ( -16.889 -8.204 0.000) 18.776 9.699 ( -0.430 -6.891 0.000) 6.905 9.794 ( -5.895 -2.766 0.000) 6.512 10.531 ( -15.475 -13.804 0.000) 20.738 10.650 ( -21.503 -15.838 0.000) 26.706 10.965 ( -15.521 6.942 0.000) 17.002 11.175 ( -13.462 -11.012 0.000) 17.392 11.938 ( 1.302 -12.010 0.000) 12.081 12.079 ( -8.336 -2.802 0.000) 8.794 12.497 ( -0.371 7.011 0.000) 7.021 12.525 ( 6.693 -4.503 0.000) 8.067 12.762 ( 5.157 0.896 0.000) 5.234 12.867 ( 2.110 -1.037 0.000) 2.351 13.069 ( -0.826 -1.177 0.000) 1.438 13.161 ( 3.346 1.317 0.000) 3.596 13.240 ( 1.519 23.559 0.000) 23.608 13.296 ( 0.287 -8.108 0.000) 8.113 13.441 ( -2.471 8.232 0.000) 8.595 13.613 ( 0.025 -1.587 0.000) 1.588 13.946 ( 5.474 8.426 0.000) 10.048 14.090 ( 14.273 0.044 0.000) 14.273 14.123 ( 9.734 4.914 0.000) 10.904 17.120 ( -14.823 -4.829 0.000) 15.589 26.843 ( 0.178 0.088 0.000) 0.199 26.851 ( 0.083 0.860 0.000) 0.864 26.872 ( 1.413 0.117 0.000) 1.418 27.124 ( -1.401 -0.647 0.000) 1.543 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 41.627 14.722 0.000) 44.154 3.187 ( 42.178 17.443 0.000) 45.642 5.478 ( 65.398 24.113 0.000) 69.702 5.940 ( -22.161 7.558 0.000) 23.414 6.063 ( -14.624 10.698 0.000) 18.119 6.849 ( 17.283 -17.655 0.000) 24.706 7.454 ( 25.605 -6.992 0.000) 26.543 7.698 ( 29.319 -9.692 0.000) 30.879 8.020 ( 26.734 33.913 0.000) 43.183 9.092 ( -17.873 -12.608 0.000) 21.872 9.597 ( -13.590 2.258 0.000) 13.777 9.683 ( -3.613 -8.463 0.000) 9.202 10.147 ( -26.030 -7.003 0.000) 26.956 10.156 ( -18.973 -12.609 0.000) 22.781 10.550 ( -24.103 7.611 0.000) 25.276 10.870 ( -15.900 -11.715 0.000) 19.749 11.953 ( -0.035 -9.896 0.000) 9.896 11.961 ( -3.453 -7.043 0.000) 7.843 12.485 ( -0.289 1.220 0.000) 1.254 12.592 ( 0.486 -9.673 0.000) 9.686 12.802 ( -0.053 -0.796 0.000) 0.798 12.904 ( 1.228 -1.693 0.000) 2.092 13.109 ( 3.178 6.081 0.000) 6.862 13.209 ( -2.302 17.171 0.000) 17.325 13.252 ( 4.913 0.927 0.000) 5.000 13.341 ( 2.192 1.399 0.000) 2.600 13.433 ( 1.241 8.659 0.000) 8.748 13.600 ( -1.176 2.107 0.000) 2.413 14.077 ( 7.041 6.875 0.000) 9.841 14.297 ( 6.523 3.543 0.000) 7.423 14.481 ( 23.608 0.092 0.000) 23.608 16.743 ( -21.532 -3.246 0.000) 21.775 26.847 ( 0.194 0.232 0.000) 0.302 26.853 ( 0.059 0.807 0.000) 0.809 26.907 ( 1.929 0.040 0.000) 1.929 27.090 ( -1.923 -0.514 0.000) 1.990 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.988 ( 37.480 10.178 0.000) 38.837 4.022 ( 38.179 13.433 0.000) 40.473 5.424 ( -27.356 9.772 0.000) 29.049 5.483 ( -26.939 14.698 0.000) 30.688 6.974 ( 64.163 13.228 0.000) 65.513 7.275 ( 23.143 -23.511 0.000) 32.991 8.022 ( 28.932 -6.234 0.000) 29.596 8.113 ( 2.316 -21.191 0.000) 21.317 8.564 ( 24.764 33.428 0.000) 41.601 8.886 ( 5.267 -5.409 0.000) 7.549 9.217 ( -22.471 0.270 0.000) 22.472 9.272 ( -36.166 -3.417 0.000) 36.327 9.630 ( -23.177 8.817 0.000) 24.797 9.959 ( -14.782 -4.206 0.000) 15.369 10.051 ( -8.383 -5.493 0.000) 10.022 10.532 ( -16.368 -12.365 0.000) 20.513 11.921 ( -0.728 -8.108 0.000) 8.141 11.940 ( -0.967 -8.301 0.000) 8.357 12.493 ( 0.996 -5.447 0.000) 5.538 12.568 ( -2.130 -11.343 0.000) 11.541 12.822 ( 2.049 -1.059 0.000) 2.307 12.908 ( -0.863 -2.209 0.000) 2.371 13.151 ( 0.956 11.169 0.000) 11.210 13.172 ( -1.146 15.545 0.000) 15.587 13.339 ( 3.087 0.903 0.000) 3.216 13.373 ( 0.887 3.292 0.000) 3.410 13.473 ( 2.357 7.614 0.000) 7.970 13.568 ( -1.888 4.573 0.000) 4.948 14.226 ( 6.998 5.375 0.000) 8.824 14.377 ( 1.113 3.565 0.000) 3.735 15.037 ( 29.299 -0.134 0.000) 29.300 16.242 ( -26.740 -1.924 0.000) 26.810 26.851 ( 0.150 0.398 0.000) 0.425 26.854 ( 0.008 0.699 0.000) 0.699 26.950 ( 2.255 -0.071 0.000) 2.256 27.046 ( -2.254 -0.361 0.000) 2.282 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.602 ( -4.668 4.009 0.000) 6.153 4.602 ( 4.668 4.009 0.000) 6.153 4.966 ( -5.413 19.227 0.000) 19.974 4.966 ( 5.413 19.227 0.000) 19.974 7.743 ( -17.479 -23.428 0.000) 29.230 7.743 ( 17.479 -23.428 0.000) 29.230 8.280 ( -47.636 5.105 0.000) 47.909 8.280 ( 47.636 5.105 0.000) 47.909 8.631 ( -28.029 -5.687 0.000) 28.600 8.631 ( 28.029 -5.687 0.000) 28.600 9.093 ( -16.968 23.993 0.000) 29.386 9.093 ( 16.968 23.993 0.000) 29.386 9.424 ( -22.302 -0.655 0.000) 22.312 9.424 ( 22.302 -0.655 0.000) 22.312 10.220 ( -13.150 -12.884 0.000) 18.410 10.220 ( 13.150 -12.884 0.000) 18.410 11.922 ( -0.627 -8.073 0.000) 8.098 11.922 ( 0.627 -8.073 0.000) 8.098 12.524 ( -1.929 -9.725 0.000) 9.914 12.524 ( 1.929 -9.725 0.000) 9.914 12.872 ( -2.425 -1.841 0.000) 3.045 12.872 ( 2.425 -1.841 0.000) 3.045 13.160 ( -0.206 14.032 0.000) 14.034 13.160 ( 0.206 14.032 0.000) 14.034 13.376 ( -0.662 2.211 0.000) 2.308 13.376 ( 0.662 2.211 0.000) 2.308 13.523 ( -2.387 6.354 0.000) 6.788 13.523 ( 2.387 6.354 0.000) 6.788 14.345 ( -4.029 4.239 0.000) 5.848 14.345 ( 4.029 4.239 0.000) 5.848 15.654 ( -29.751 -0.856 0.000) 29.763 15.654 ( 29.751 -0.856 0.000) 29.763 26.853 ( -0.071 0.559 0.000) 0.563 26.853 ( 0.071 0.559 0.000) 0.563 26.998 ( -2.367 -0.208 0.000) 2.376 26.998 ( 2.367 -0.208 0.000) 2.376 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 22.634 43.191 0.000) 48.762 2.314 ( 23.169 43.127 0.000) 48.957 3.980 ( 36.201 72.944 0.000) 81.433 6.366 ( 10.177 -13.329 0.000) 16.770 6.450 ( 13.852 -13.874 0.000) 19.605 6.657 ( -10.641 13.971 0.000) 17.562 6.897 ( -10.137 11.976 0.000) 15.690 6.908 ( -4.899 18.662 0.000) 19.294 7.607 ( 25.868 31.125 0.000) 40.471 9.541 ( -1.947 -11.188 0.000) 11.356 9.648 ( -14.195 -11.565 0.000) 18.310 9.767 ( -1.738 -0.020 0.000) 1.738 10.479 ( -13.864 -20.146 0.000) 24.455 10.660 ( -16.031 -19.200 0.000) 25.013 11.023 ( 9.667 -12.677 0.000) 15.942 11.207 ( -12.192 -13.330 0.000) 18.065 11.807 ( -9.858 -2.149 0.000) 10.090 12.270 ( 8.457 -4.099 0.000) 9.398 12.339 ( -21.440 -0.058 0.000) 21.440 12.665 ( 5.039 1.516 0.000) 5.262 12.666 ( 5.073 5.421 0.000) 7.424 12.842 ( 4.230 2.882 0.000) 5.118 13.075 ( -0.697 -1.074 0.000) 1.280 13.117 ( 1.844 1.878 0.000) 2.632 13.168 ( 0.308 3.619 0.000) 3.632 13.401 ( 9.711 -8.612 0.000) 12.980 13.521 ( 8.510 9.225 0.000) 12.551 13.624 ( 0.139 3.108 0.000) 3.111 13.895 ( 5.206 3.374 0.000) 6.203 14.084 ( 2.025 10.606 0.000) 10.797 14.128 ( 3.673 11.750 0.000) 12.311 17.118 ( -4.913 -14.965 0.000) 15.751 26.841 ( 0.128 0.101 0.000) 0.163 26.853 ( 0.780 0.149 0.000) 0.795 26.873 ( 0.156 1.422 0.000) 1.430 27.125 ( -0.646 -1.399 0.000) 1.541 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 33.024 34.692 0.000) 47.897 2.929 ( 34.525 35.211 0.000) 49.313 4.954 ( 55.160 53.983 0.000) 77.181 6.442 ( -6.263 6.178 0.000) 8.797 6.618 ( -5.604 8.676 0.000) 10.328 6.686 ( -8.306 15.211 0.000) 17.331 6.770 ( 14.136 -12.401 0.000) 18.804 6.901 ( 20.162 -10.874 0.000) 22.908 8.167 ( 27.675 34.452 0.000) 44.191 9.270 ( -20.651 -10.082 0.000) 22.981 9.496 ( -2.105 -12.418 0.000) 12.595 9.706 ( -4.560 -4.742 0.000) 6.579 10.177 ( -15.679 -20.555 0.000) 25.853 10.265 ( -21.178 -19.257 0.000) 28.624 10.997 ( -9.022 -10.005 0.000) 13.472 11.074 ( -7.479 2.510 0.000) 7.889 11.680 ( -0.979 -11.021 0.000) 11.065 11.959 ( -14.857 -4.967 0.000) 15.665 12.370 ( 1.213 -9.388 0.000) 9.467 12.697 ( -2.131 4.264 0.000) 4.767 12.761 ( 2.111 -0.753 0.000) 2.241 12.876 ( -0.748 4.300 0.000) 4.365 13.087 ( 3.151 1.101 0.000) 3.338 13.118 ( 0.559 -8.054 0.000) 8.074 13.227 ( 5.655 5.949 0.000) 8.208 13.588 ( 7.052 1.705 0.000) 7.255 13.630 ( 0.583 9.388 0.000) 9.406 13.686 ( 6.027 18.472 0.000) 19.430 14.082 ( 13.114 0.586 0.000) 13.127 14.146 ( 4.322 8.628 0.000) 9.650 14.237 ( 6.580 6.354 0.000) 9.147 16.944 ( -12.147 -12.445 0.000) 17.391 26.846 ( 0.334 0.222 0.000) 0.401 26.875 ( 1.345 0.115 0.000) 1.350 26.875 ( 0.078 1.414 0.000) 1.416 27.105 ( -1.234 -1.230 0.000) 1.743 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.604 ( 35.267 27.030 0.000) 44.434 3.679 ( 37.086 29.158 0.000) 47.175 6.144 ( 53.524 38.345 0.000) 65.842 6.156 ( -19.879 12.789 0.000) 23.637 6.380 ( -13.765 19.631 0.000) 23.976 6.618 ( 8.143 -4.510 0.000) 9.309 7.238 ( 26.686 -13.745 0.000) 30.018 7.405 ( 23.117 -18.029 0.000) 29.316 8.719 ( 24.773 31.404 0.000) 39.999 8.867 ( -15.965 -8.913 0.000) 18.285 9.455 ( -3.278 -11.991 0.000) 12.431 9.549 ( -12.664 -6.075 0.000) 14.046 9.819 ( -19.769 -21.668 0.000) 29.332 9.839 ( -15.236 -17.568 0.000) 23.255 10.718 ( -25.218 8.634 0.000) 26.655 10.796 ( -11.300 1.037 0.000) 11.348 11.723 ( 2.844 -11.743 0.000) 12.083 11.737 ( -6.601 -11.669 0.000) 13.407 12.342 ( -2.895 -13.597 0.000) 13.902 12.585 ( -7.443 3.242 0.000) 8.118 12.770 ( 0.289 -1.337 0.000) 1.368 12.867 ( -0.048 -0.945 0.000) 0.946 13.137 ( 1.047 -7.407 0.000) 7.481 13.164 ( 2.929 -1.139 0.000) 3.143 13.389 ( 8.937 11.174 0.000) 14.308 13.651 ( 1.378 11.851 0.000) 11.931 13.688 ( 2.833 7.249 0.000) 7.783 13.759 ( 1.357 23.111 0.000) 23.151 14.234 ( 5.288 7.532 0.000) 9.202 14.373 ( 5.883 3.438 0.000) 6.814 14.474 ( 23.342 -0.990 0.000) 23.363 16.619 ( -19.132 -9.129 0.000) 21.198 26.854 ( 0.409 0.445 0.000) 0.604 26.876 ( -0.038 1.351 0.000) 1.351 26.907 ( 1.801 -0.002 0.000) 1.801 27.074 ( -1.711 -0.984 0.000) 1.974 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.311 ( 32.277 20.955 0.000) 38.483 4.419 ( 33.259 24.454 0.000) 41.282 5.700 ( -23.045 16.238 0.000) 28.191 5.884 ( -25.187 23.175 0.000) 34.226 6.895 ( 17.710 -12.949 0.000) 21.939 7.356 ( 51.835 22.571 0.000) 56.536 7.641 ( -2.076 -23.192 0.000) 23.285 7.828 ( 29.869 -12.662 0.000) 32.442 8.779 ( 7.716 -5.399 0.000) 9.418 9.125 ( -0.247 -0.493 0.000) 0.552 9.134 ( -21.140 -6.622 0.000) 22.153 9.159 ( -12.600 5.861 0.000) 13.896 9.543 ( -9.063 -18.078 0.000) 20.222 9.783 ( 10.760 -1.372 0.000) 10.848 10.095 ( -33.490 6.974 0.000) 34.209 10.509 ( -16.536 11.010 0.000) 19.866 11.676 ( 0.063 -14.737 0.000) 14.737 11.749 ( -0.597 -9.999 0.000) 10.017 12.296 ( -0.742 -14.484 0.000) 14.503 12.433 ( -6.682 -2.925 0.000) 7.294 12.792 ( 1.631 -1.355 0.000) 2.120 12.859 ( -0.961 -2.096 0.000) 2.306 13.161 ( 1.277 -5.684 0.000) 5.825 13.196 ( 0.334 -3.107 0.000) 3.125 13.561 ( 7.341 15.849 0.000) 17.466 13.682 ( 1.557 12.328 0.000) 12.426 13.718 ( 0.321 9.960 0.000) 9.965 13.752 ( -1.857 23.019 0.000) 23.094 14.348 ( 5.416 5.732 0.000) 7.886 14.455 ( 1.652 3.362 0.000) 3.746 15.019 ( 28.430 -1.951 0.000) 28.497 16.163 ( -24.757 -6.078 0.000) 25.492 26.862 ( 0.377 0.713 0.000) 0.807 26.874 ( -0.155 1.198 0.000) 1.208 26.948 ( 2.081 -0.188 0.000) 2.090 27.035 ( -2.030 -0.703 0.000) 2.148 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.825 ( -7.873 17.227 0.000) 18.940 4.825 ( 7.873 17.227 0.000) 18.940 5.422 ( -9.845 24.252 0.000) 26.174 5.422 ( 9.845 24.252 0.000) 26.174 7.303 ( -20.174 -18.350 0.000) 27.271 7.303 ( 20.174 -18.350 0.000) 27.271 8.407 ( -43.408 5.319 0.000) 43.733 8.407 ( 43.408 5.319 0.000) 43.733 8.448 ( -29.382 -11.913 0.000) 31.706 8.448 ( 29.382 -11.913 0.000) 31.706 9.327 ( -5.988 -2.645 0.000) 6.546 9.327 ( 5.988 -2.645 0.000) 6.546 9.429 ( -16.954 -3.449 0.000) 17.301 9.429 ( 16.954 -3.449 0.000) 17.301 10.130 ( -19.269 12.302 0.000) 22.861 10.130 ( 19.269 12.302 0.000) 22.861 11.710 ( -2.505 -12.471 0.000) 12.720 11.710 ( 2.505 -12.471 0.000) 12.720 12.325 ( -3.509 -9.927 0.000) 10.529 12.325 ( 3.509 -9.927 0.000) 10.529 12.829 ( -1.795 -1.858 0.000) 2.584 12.829 ( 1.795 -1.858 0.000) 2.584 13.186 ( -1.038 -4.375 0.000) 4.496 13.186 ( 1.038 -4.375 0.000) 4.496 13.685 ( -4.601 19.641 0.000) 20.173 13.685 ( 4.601 19.641 0.000) 20.173 13.710 ( -1.004 12.082 0.000) 12.123 13.710 ( 1.004 12.082 0.000) 12.123 14.439 ( -2.937 4.276 0.000) 5.187 14.439 ( 2.937 4.276 0.000) 5.187 15.611 ( -28.274 -3.642 0.000) 28.508 15.611 ( 28.274 -3.642 0.000) 28.508 26.869 ( -0.277 0.976 0.000) 1.015 26.869 ( 0.277 0.976 0.000) 1.015 26.992 ( -2.159 -0.428 0.000) 2.201 26.992 ( 2.159 -0.428 0.000) 2.201 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( 17.451 42.847 0.000) 46.265 3.204 ( 17.747 42.406 0.000) 45.970 5.450 ( 21.813 62.978 0.000) 66.649 5.987 ( 12.053 -22.457 0.000) 25.487 6.111 ( 15.058 -13.306 0.000) 20.094 7.046 ( -18.126 22.803 0.000) 29.130 7.223 ( -13.975 18.442 0.000) 23.139 7.369 ( -6.037 24.986 0.000) 25.704 8.290 ( 29.437 34.115 0.000) 45.060 9.265 ( -2.703 -15.130 0.000) 15.369 9.363 ( -12.229 -16.124 0.000) 20.237 9.778 ( -1.772 -0.503 0.000) 1.842 9.967 ( -13.330 -28.494 0.000) 31.458 10.197 ( -12.789 -24.877 0.000) 27.972 10.689 ( 16.908 -19.177 0.000) 25.566 10.877 ( -14.187 -17.814 0.000) 22.773 11.819 ( -11.235 2.425 0.000) 11.494 12.166 ( 3.274 -5.396 0.000) 6.311 12.355 ( -22.370 1.797 0.000) 22.442 12.680 ( -0.928 -1.737 0.000) 1.969 12.712 ( 3.811 3.033 0.000) 4.871 12.869 ( 6.244 -0.216 0.000) 6.247 13.040 ( 0.480 -2.435 0.000) 2.482 13.135 ( -7.423 -5.117 0.000) 9.016 13.278 ( 1.878 6.372 0.000) 6.643 13.362 ( 18.905 6.987 0.000) 20.155 13.645 ( 6.020 -0.919 0.000) 6.090 13.658 ( 16.363 3.714 0.000) 16.779 14.009 ( 1.611 7.259 0.000) 7.436 14.265 ( 1.099 6.495 0.000) 6.588 14.474 ( -0.451 22.281 0.000) 22.286 16.737 ( -3.646 -21.735 0.000) 22.038 26.844 ( 0.212 0.189 0.000) 0.284 26.855 ( 0.764 0.066 0.000) 0.766 26.907 ( 0.095 1.923 0.000) 1.926 27.090 ( -0.507 -1.918 0.000) 1.984 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( 26.562 38.847 0.000) 47.060 3.698 ( 28.878 38.296 0.000) 47.964 6.068 ( 36.138 42.130 0.000) 55.505 6.334 ( 20.257 -20.175 0.000) 28.590 6.540 ( 25.521 -6.243 0.000) 26.274 6.720 ( -11.106 14.014 0.000) 17.881 6.913 ( -16.149 15.503 0.000) 22.386 7.180 ( -12.320 24.415 0.000) 27.348 8.854 ( 21.237 28.211 0.000) 35.311 9.043 ( -17.674 -12.210 0.000) 21.482 9.229 ( 2.518 -9.563 0.000) 9.889 9.634 ( -11.975 -1.775 0.000) 12.106 9.695 ( -12.948 -25.352 0.000) 28.467 9.859 ( -19.070 -20.766 0.000) 28.194 10.672 ( -4.007 -21.506 0.000) 21.876 10.996 ( 10.133 -10.974 0.000) 14.937 11.566 ( -12.056 0.685 0.000) 12.076 11.936 ( -18.049 2.950 0.000) 18.289 12.167 ( -3.199 -9.777 0.000) 10.287 12.651 ( -2.859 -6.034 0.000) 6.677 12.764 ( 0.716 1.411 0.000) 1.582 12.960 ( -0.201 0.962 0.000) 0.983 12.978 ( -3.650 -4.632 0.000) 5.897 13.070 ( 2.308 -2.404 0.000) 3.332 13.394 ( 9.415 9.013 0.000) 13.033 13.699 ( 12.688 8.175 0.000) 15.094 13.793 ( 6.957 5.191 0.000) 8.680 13.990 ( 14.541 8.648 0.000) 16.919 14.103 ( 9.297 2.576 0.000) 9.647 14.301 ( 2.388 5.635 0.000) 6.120 14.461 ( -0.706 18.136 0.000) 18.150 16.609 ( -9.017 -19.744 0.000) 21.705 26.852 ( 0.532 0.352 0.000) 0.638 26.876 ( 1.255 -0.009 0.000) 1.255 26.909 ( 0.010 1.815 0.000) 1.815 27.075 ( -0.985 -1.697 0.000) 1.962 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.243 ( 29.083 33.851 0.000) 44.629 4.346 ( 32.796 34.478 0.000) 47.585 6.435 ( -14.454 12.874 0.000) 19.357 6.651 ( -3.701 6.705 0.000) 7.658 6.805 ( 21.491 1.109 0.000) 21.519 6.860 ( -8.303 21.647 0.000) 23.185 6.896 ( 26.418 -18.546 0.000) 32.278 7.146 ( 31.730 20.575 0.000) 37.817 8.711 ( -11.548 -6.882 0.000) 13.443 8.984 ( -2.336 -10.020 0.000) 10.288 9.319 ( -11.701 -13.378 0.000) 17.773 9.349 ( -15.597 -17.700 0.000) 23.592 9.423 ( -21.176 -9.729 0.000) 23.304 9.652 ( 20.160 17.034 0.000) 26.393 10.684 ( 3.430 -15.490 0.000) 15.865 10.899 ( -20.576 8.337 0.000) 22.201 11.480 ( 3.866 -11.386 0.000) 12.025 11.607 ( -13.842 1.456 0.000) 13.918 12.056 ( -6.373 -13.820 0.000) 15.218 12.527 ( -9.101 -8.126 0.000) 12.201 12.769 ( 0.342 1.335 0.000) 1.378 12.873 ( -2.558 0.693 0.000) 2.651 13.017 ( 1.966 -3.916 0.000) 4.382 13.111 ( 1.202 -3.606 0.000) 3.801 13.633 ( 12.724 11.863 0.000) 17.396 13.885 ( 5.809 10.854 0.000) 12.311 13.896 ( 3.453 11.268 0.000) 11.786 14.214 ( 6.069 17.988 0.000) 18.984 14.363 ( 3.614 4.533 0.000) 5.797 14.433 ( 21.713 -2.950 0.000) 21.913 14.458 ( 1.060 8.176 0.000) 8.245 16.358 ( -15.370 -16.156 0.000) 22.299 26.865 ( 0.681 0.601 0.000) 0.908 26.906 ( 1.631 -0.153 0.000) 1.639 26.907 ( -0.174 1.673 0.000) 1.682 27.050 ( -1.397 -1.379 0.000) 1.963 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.831 ( 27.058 28.614 0.000) 39.381 5.003 ( 29.023 31.368 0.000) 42.735 6.062 ( -18.303 17.978 0.000) 25.656 6.405 ( -23.791 26.639 0.000) 35.716 6.734 ( 9.637 -3.318 0.000) 10.192 7.163 ( 0.903 -23.081 0.000) 23.098 7.496 ( 30.410 -19.558 0.000) 36.157 7.832 ( 31.383 20.028 0.000) 37.229 8.637 ( -6.936 -9.406 0.000) 11.687 8.883 ( -12.435 -13.862 0.000) 18.622 8.995 ( -0.930 -7.578 0.000) 7.635 9.019 ( -8.955 -17.211 0.000) 19.401 9.150 ( -7.960 -11.857 0.000) 14.282 10.116 ( 18.164 22.730 0.000) 29.096 10.322 ( -29.915 15.764 0.000) 33.814 10.728 ( -1.832 2.956 0.000) 3.478 11.391 ( -5.532 -8.177 0.000) 9.873 11.521 ( -2.475 -12.127 0.000) 12.377 11.985 ( 1.358 -15.496 0.000) 15.555 12.312 ( -10.874 -9.032 0.000) 14.136 12.785 ( 1.172 0.975 0.000) 1.524 12.839 ( -1.257 0.259 0.000) 1.284 13.056 ( 1.822 -4.299 0.000) 4.669 13.116 ( -0.611 -4.376 0.000) 4.418 13.878 ( 9.410 14.448 0.000) 17.242 13.958 ( 1.593 12.398 0.000) 12.500 13.963 ( 4.172 14.212 0.000) 14.812 14.230 ( -3.384 23.237 0.000) 23.483 14.441 ( 3.745 2.956 0.000) 4.770 14.502 ( 1.863 1.198 0.000) 2.215 14.944 ( 26.550 -5.452 0.000) 27.104 15.978 ( -21.311 -12.058 0.000) 24.486 26.879 ( 0.671 0.899 0.000) 1.122 26.902 ( -0.370 1.469 0.000) 1.515 26.942 ( 1.840 -0.376 0.000) 1.878 27.018 ( -1.702 -1.020 0.000) 1.984 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.283 ( -10.873 26.076 0.000) 28.252 5.283 ( 10.873 26.076 0.000) 28.252 5.941 ( -15.208 25.566 0.000) 29.748 5.941 ( 15.208 25.566 0.000) 29.748 6.988 ( -13.316 -12.588 0.000) 18.324 6.988 ( 13.316 -12.588 0.000) 18.324 8.109 ( -25.812 -20.576 0.000) 33.010 8.109 ( 25.812 -20.576 0.000) 33.010 8.463 ( -21.655 -0.802 0.000) 21.669 8.463 ( 21.655 -0.802 0.000) 21.669 9.004 ( -3.380 -19.882 0.000) 20.167 9.004 ( 3.380 -19.882 0.000) 20.167 9.547 ( -36.602 13.367 0.000) 38.967 9.547 ( 36.602 13.367 0.000) 38.967 10.540 ( -15.597 21.046 0.000) 26.196 10.540 ( 15.597 21.046 0.000) 26.196 11.410 ( -5.722 -15.836 0.000) 16.838 11.410 ( 5.722 -15.836 0.000) 16.838 12.103 ( -8.786 -11.758 0.000) 14.678 12.103 ( 8.786 -11.758 0.000) 14.678 12.812 ( -1.346 0.452 0.000) 1.420 12.812 ( 1.346 0.452 0.000) 1.420 13.092 ( -1.564 -4.524 0.000) 4.787 13.092 ( 1.564 -4.524 0.000) 4.787 13.962 ( -1.070 12.846 0.000) 12.890 13.962 ( 1.070 12.846 0.000) 12.890 14.112 ( -7.633 20.350 0.000) 21.734 14.112 ( 7.633 20.350 0.000) 21.734 14.503 ( -1.774 1.588 0.000) 2.381 14.503 ( 1.774 1.588 0.000) 2.381 15.490 ( -25.571 -8.367 0.000) 26.905 15.490 ( 25.571 -8.367 0.000) 26.905 26.892 ( -0.549 1.202 0.000) 1.321 26.892 ( 0.549 1.202 0.000) 1.321 26.981 ( -1.860 -0.672 0.000) 1.978 26.981 ( 1.860 -0.672 0.000) 1.978 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.047 ( 15.217 39.340 0.000) 42.180 4.047 ( 15.218 39.375 0.000) 42.214 5.457 ( 12.925 -28.772 0.000) 31.542 5.476 ( 14.243 -27.866 0.000) 31.295 6.975 ( 13.405 63.653 0.000) 65.049 7.548 ( -23.609 23.730 0.000) 33.474 7.614 ( -19.427 18.130 0.000) 26.573 7.902 ( -6.337 25.520 0.000) 26.295 8.915 ( 19.740 0.728 0.000) 19.753 8.980 ( -9.291 -20.954 0.000) 22.921 9.008 ( 9.069 14.471 0.000) 17.078 9.367 ( 3.870 -38.815 0.000) 39.008 9.371 ( -9.132 -24.950 0.000) 26.568 10.000 ( -13.878 5.920 0.000) 15.088 10.237 ( 19.973 -24.621 0.000) 31.703 10.512 ( -16.726 -16.764 0.000) 23.681 11.885 ( -8.568 3.680 0.000) 9.325 12.060 ( -1.084 -4.851 0.000) 4.971 12.416 ( -18.685 4.000 0.000) 19.108 12.616 ( -6.552 -4.349 0.000) 7.864 12.790 ( 2.149 4.354 0.000) 4.856 12.876 ( 3.464 1.307 0.000) 3.702 12.974 ( 0.806 -3.874 0.000) 3.957 13.014 ( -2.315 -5.313 0.000) 5.796 13.408 ( 4.173 5.872 0.000) 7.204 13.520 ( 17.120 6.754 0.000) 18.404 13.599 ( 7.257 -3.255 0.000) 7.953 13.682 ( 18.195 -0.927 0.000) 18.218 14.170 ( 0.768 7.677 0.000) 7.716 14.341 ( 0.692 0.791 0.000) 1.051 15.019 ( -1.703 29.273 0.000) 29.322 16.231 ( -2.742 -26.981 0.000) 27.120 26.849 ( 0.355 0.215 0.000) 0.416 26.855 ( 0.675 -0.055 0.000) 0.678 26.951 ( -0.023 2.246 0.000) 2.246 27.047 ( -0.342 -2.246 0.000) 2.272 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.459 ( 23.392 38.021 0.000) 44.640 4.480 ( 25.770 36.892 0.000) 45.001 5.832 ( 22.758 -27.641 0.000) 35.804 5.868 ( 22.371 -28.446 0.000) 36.189 7.069 ( -19.459 17.362 0.000) 26.078 7.221 ( -19.745 12.409 0.000) 23.321 7.368 ( 23.634 51.727 0.000) 56.870 7.709 ( -12.315 25.857 0.000) 28.640 8.755 ( -11.612 -15.360 0.000) 19.255 8.865 ( -6.196 -10.053 0.000) 11.809 9.163 ( -10.320 -23.067 0.000) 25.270 9.351 ( -9.385 -29.052 0.000) 30.530 9.610 ( 29.617 29.342 0.000) 41.691 9.659 ( -16.241 3.673 0.000) 16.651 10.182 ( -10.531 -22.993 0.000) 25.290 10.664 ( 19.616 -20.065 0.000) 28.060 11.653 ( -13.960 6.407 0.000) 15.360 11.975 ( -7.199 -8.823 0.000) 11.387 12.061 ( -15.567 8.407 0.000) 17.692 12.479 ( -7.258 -10.069 0.000) 12.412 12.819 ( 0.534 3.704 0.000) 3.743 12.917 ( 0.077 -0.849 0.000) 0.853 12.954 ( -1.619 -1.398 0.000) 2.139 13.000 ( 1.472 -4.120 0.000) 4.375 13.572 ( 11.721 8.039 0.000) 14.213 13.815 ( 13.289 -2.549 0.000) 13.531 13.867 ( 14.522 7.404 0.000) 16.301 14.053 ( 16.373 -0.829 0.000) 16.394 14.205 ( 3.251 6.477 0.000) 7.247 14.366 ( 1.725 0.531 0.000) 1.805 14.967 ( -3.267 28.507 0.000) 28.694 16.139 ( -6.408 -25.521 0.000) 26.313 26.860 ( 0.746 0.404 0.000) 0.849 26.874 ( 1.127 -0.189 0.000) 1.143 26.949 ( -0.159 2.067 0.000) 2.073 27.036 ( -0.693 -2.007 0.000) 2.124 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.965 ( 24.782 35.416 0.000) 43.225 5.069 ( 30.328 34.893 0.000) 46.231 6.334 ( 20.998 -29.348 0.000) 36.086 6.354 ( 25.583 -24.391 0.000) 35.347 6.765 ( -10.312 10.213 0.000) 14.513 6.846 ( -14.185 8.532 0.000) 16.553 7.392 ( -17.873 26.321 0.000) 31.816 7.859 ( 18.590 27.998 0.000) 33.608 8.571 ( -3.126 -4.381 0.000) 5.382 8.730 ( -6.283 -10.161 0.000) 11.947 8.929 ( -12.287 -18.435 0.000) 22.154 8.997 ( -19.933 -14.028 0.000) 24.374 9.335 ( -14.666 1.503 0.000) 14.743 10.171 ( 24.256 25.747 0.000) 35.373 10.186 ( 9.109 -29.878 0.000) 31.236 10.958 ( 3.706 -7.075 0.000) 7.987 11.343 ( -11.794 2.288 0.000) 12.014 11.762 ( -13.726 11.441 0.000) 17.868 11.778 ( -10.771 -13.080 0.000) 16.944 12.302 ( -9.948 -12.714 0.000) 16.143 12.824 ( 0.218 3.843 0.000) 3.849 12.888 ( -1.517 1.009 0.000) 1.822 12.959 ( 0.853 -2.226 0.000) 2.384 13.022 ( 0.456 -4.832 0.000) 4.853 13.866 ( 15.788 10.449 0.000) 18.933 14.079 ( 9.379 5.016 0.000) 10.636 14.095 ( 7.665 8.991 0.000) 11.815 14.328 ( 10.016 -1.613 0.000) 10.145 14.366 ( 13.950 -2.230 0.000) 14.127 14.415 ( 3.737 0.234 0.000) 3.744 14.882 ( -5.137 27.024 0.000) 27.508 15.958 ( -11.378 -22.420 0.000) 25.142 26.878 ( 0.958 0.647 0.000) 1.155 26.901 ( 1.436 -0.367 0.000) 1.482 26.944 ( -0.387 1.832 0.000) 1.872 27.018 ( -1.035 -1.670 0.000) 1.965 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.457 ( 22.323 31.211 0.000) 38.372 5.682 ( 26.809 33.552 0.000) 42.947 6.401 ( -12.671 13.433 0.000) 18.466 6.655 ( 8.055 -24.854 0.000) 26.127 6.715 ( -0.245 0.039 0.000) 0.249 6.978 ( -21.421 26.725 0.000) 34.251 7.026 ( 28.826 -25.321 0.000) 38.368 7.961 ( -6.663 -11.666 0.000) 13.435 8.478 ( -12.060 -0.706 0.000) 12.081 8.616 ( -6.414 -10.489 0.000) 12.295 8.677 ( -9.396 -13.762 0.000) 16.664 8.755 ( -4.834 -11.322 0.000) 12.311 9.306 ( 19.407 21.774 0.000) 29.167 10.459 ( 15.739 -24.733 0.000) 29.317 10.500 ( -9.006 16.004 0.000) 18.364 10.729 ( -2.429 19.162 0.000) 19.316 11.264 ( -5.590 -11.071 0.000) 12.402 11.482 ( -13.560 12.892 0.000) 18.710 11.656 ( 3.116 -16.455 0.000) 16.747 12.076 ( -11.635 -13.253 0.000) 17.636 12.832 ( 0.595 3.445 0.000) 3.496 12.864 ( -0.932 1.984 0.000) 2.192 12.978 ( 1.043 -3.348 0.000) 3.507 13.019 ( -0.621 -4.872 0.000) 4.912 14.148 ( 7.072 11.319 0.000) 13.346 14.196 ( 2.465 10.232 0.000) 10.525 14.243 ( 11.721 12.054 0.000) 16.814 14.465 ( 3.424 -2.279 0.000) 4.113 14.468 ( 2.846 0.179 0.000) 2.851 14.747 ( -8.112 24.070 0.000) 25.400 14.791 ( 23.073 -9.280 0.000) 24.869 15.665 ( -16.991 -18.148 0.000) 24.860 26.899 ( 0.980 0.935 0.000) 1.354 26.932 ( 1.566 -0.612 0.000) 1.682 26.933 ( -0.636 1.555 0.000) 1.680 26.994 ( -1.327 -1.293 0.000) 1.853 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.853 ( -13.525 27.823 0.000) 30.936 5.853 ( 13.525 27.823 0.000) 30.936 6.455 ( -20.654 22.377 0.000) 30.452 6.455 ( 20.654 22.377 0.000) 30.452 6.753 ( -2.524 -9.661 0.000) 9.985 6.753 ( 2.524 -9.661 0.000) 9.985 7.609 ( -25.580 -26.951 0.000) 37.158 7.609 ( 25.580 -26.951 0.000) 37.158 8.420 ( -7.030 -1.657 0.000) 7.223 8.420 ( 7.030 -1.657 0.000) 7.223 8.648 ( -3.234 -13.780 0.000) 14.155 8.648 ( 3.234 -13.780 0.000) 14.155 9.919 ( -33.412 21.396 0.000) 39.676 9.919 ( 33.412 21.396 0.000) 39.676 10.762 ( -9.881 -8.059 0.000) 12.751 10.762 ( 9.881 -8.059 0.000) 12.751 11.227 ( -8.486 6.552 0.000) 10.722 11.227 ( 8.486 6.552 0.000) 10.722 11.835 ( -11.291 -14.221 0.000) 18.158 11.835 ( 11.291 -14.221 0.000) 18.158 12.847 ( -0.767 2.716 0.000) 2.822 12.847 ( 0.767 2.716 0.000) 2.822 13.001 ( -1.069 -4.274 0.000) 4.406 13.001 ( 1.069 -4.274 0.000) 4.406 14.210 ( -0.949 10.670 0.000) 10.712 14.210 ( 0.949 10.670 0.000) 10.712 14.471 ( -4.357 2.458 0.000) 5.002 14.471 ( 4.357 2.458 0.000) 5.002 14.553 ( -8.721 15.098 0.000) 17.436 14.553 ( 8.721 15.098 0.000) 17.436 15.262 ( -21.693 -13.640 0.000) 25.625 15.262 ( 21.693 -13.640 0.000) 25.625 26.918 ( -0.852 1.248 0.000) 1.511 26.918 ( 0.852 1.248 0.000) 1.511 26.964 ( -1.520 -0.928 0.000) 1.781 26.964 ( 1.520 -0.928 0.000) 1.781 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.805 ( 13.854 -34.271 0.000) 36.965 4.805 ( 13.854 34.271 0.000) 36.965 4.820 ( 14.361 -34.949 0.000) 37.785 4.820 ( 14.361 34.949 0.000) 37.785 7.851 ( -26.855 -0.437 0.000) 26.858 7.851 ( -26.855 0.437 0.000) 26.858 8.111 ( 1.725 -33.381 0.000) 33.425 8.111 ( 1.725 33.381 0.000) 33.425 8.652 ( -1.028 -12.261 0.000) 12.304 8.652 ( -1.028 12.261 0.000) 12.304 8.857 ( 3.176 -10.442 0.000) 10.914 8.857 ( 3.176 10.442 0.000) 10.914 9.678 ( 21.652 -29.125 0.000) 36.292 9.678 ( 21.652 29.125 0.000) 36.292 10.204 ( -15.765 -12.802 0.000) 20.309 10.204 ( -15.765 12.802 0.000) 20.309 11.966 ( -4.993 -4.206 0.000) 6.529 11.966 ( -4.993 4.206 0.000) 6.529 12.513 ( -12.858 -5.194 0.000) 13.867 12.513 ( -12.858 5.194 0.000) 13.867 12.885 ( 1.197 -4.666 0.000) 4.817 12.885 ( 1.197 4.666 0.000) 4.817 12.925 ( 0.588 -3.352 0.000) 3.403 12.925 ( 0.588 3.352 0.000) 3.403 13.517 ( 6.195 -4.670 0.000) 7.758 13.517 ( 6.195 4.670 0.000) 7.758 13.631 ( 17.845 -3.967 0.000) 18.280 13.631 ( 17.845 3.967 0.000) 18.280 14.301 ( 0.627 -4.525 0.000) 4.569 14.301 ( 0.627 4.525 0.000) 4.569 15.639 ( -2.132 -29.985 0.000) 30.060 15.639 ( -2.132 29.985 0.000) 30.060 26.853 ( 0.526 -0.164 0.000) 0.551 26.853 ( 0.526 0.164 0.000) 0.551 26.999 ( -0.174 -2.358 0.000) 2.364 26.999 ( -0.174 2.358 0.000) 2.364 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.204 ( 24.062 -32.993 0.000) 40.835 5.204 ( 24.062 32.993 0.000) 40.835 5.212 ( 22.203 -34.502 0.000) 41.029 5.212 ( 22.203 34.502 0.000) 41.029 7.324 ( -23.046 -4.447 0.000) 23.472 7.324 ( -23.046 4.447 0.000) 23.472 8.091 ( -5.250 -7.723 0.000) 9.338 8.091 ( -5.250 7.723 0.000) 9.338 8.680 ( 4.376 -26.056 0.000) 26.421 8.680 ( 4.376 26.056 0.000) 26.421 8.814 ( -5.670 -7.787 0.000) 9.632 8.814 ( -5.670 7.787 0.000) 9.632 9.816 ( -19.000 -12.110 0.000) 22.531 9.816 ( -19.000 12.110 0.000) 22.531 10.188 ( 25.034 -25.826 0.000) 35.967 10.188 ( 25.034 25.826 0.000) 35.967 11.803 ( -10.988 -7.845 0.000) 13.501 11.803 ( -10.988 7.845 0.000) 13.501 12.261 ( -11.520 -10.582 0.000) 15.642 12.261 ( -11.520 10.582 0.000) 15.642 12.908 ( 0.841 -4.637 0.000) 4.713 12.908 ( 0.841 4.637 0.000) 4.713 12.924 ( -0.326 -1.194 0.000) 1.238 12.924 ( -0.326 1.194 0.000) 1.238 13.720 ( 13.460 -6.127 0.000) 14.789 13.720 ( 13.460 6.127 0.000) 14.789 13.993 ( 15.652 -4.642 0.000) 16.326 13.993 ( 15.652 4.642 0.000) 16.326 14.325 ( 1.807 -4.320 0.000) 4.683 14.325 ( 1.807 4.320 0.000) 4.683 15.571 ( -4.496 -29.040 0.000) 29.386 15.571 ( -4.496 29.040 0.000) 29.386 26.868 ( 0.953 -0.343 0.000) 1.013 26.868 ( 0.953 0.343 0.000) 1.013 26.993 ( -0.404 -2.135 0.000) 2.172 26.993 ( -0.404 2.135 0.000) 2.172 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.681 ( 22.132 -33.501 0.000) 40.152 5.681 ( 22.132 33.501 0.000) 40.152 5.762 ( 29.035 -31.718 0.000) 43.000 5.762 ( 29.035 31.718 0.000) 43.000 6.923 ( -15.677 -2.554 0.000) 15.884 6.923 ( -15.677 2.554 0.000) 15.884 7.887 ( -13.955 -18.998 0.000) 23.573 7.887 ( -13.955 18.998 0.000) 23.573 8.665 ( -8.044 -5.222 0.000) 9.590 8.665 ( -8.044 5.222 0.000) 9.590 8.737 ( -3.080 -13.671 0.000) 14.014 8.737 ( -3.080 13.671 0.000) 14.014 9.586 ( 1.416 -23.909 0.000) 23.951 9.586 ( 1.416 23.909 0.000) 23.951 10.649 ( 18.410 -20.092 0.000) 27.251 10.649 ( 18.410 20.092 0.000) 27.251 11.520 ( -15.616 -11.667 0.000) 19.493 11.520 ( -15.616 11.667 0.000) 19.493 12.027 ( -11.453 -13.543 0.000) 17.736 12.027 ( -11.453 13.543 0.000) 17.736 12.917 ( -0.265 -1.779 0.000) 1.798 12.917 ( -0.265 1.779 0.000) 1.798 12.918 ( 0.208 -5.042 0.000) 5.046 12.918 ( 0.208 5.042 0.000) 5.046 14.051 ( 17.366 -6.714 0.000) 18.619 14.051 ( 17.366 6.714 0.000) 18.619 14.248 ( 9.002 -5.763 0.000) 10.689 14.248 ( 9.002 5.763 0.000) 10.689 14.383 ( 4.282 -2.719 0.000) 5.073 14.383 ( 4.282 2.719 0.000) 5.073 15.446 ( -7.828 -26.682 0.000) 27.806 15.446 ( -7.828 26.682 0.000) 27.806 26.891 ( 1.212 -0.558 0.000) 1.334 26.891 ( 1.212 0.558 0.000) 1.334 26.982 ( -0.682 -1.829 0.000) 1.952 26.982 ( -0.682 1.829 0.000) 1.952 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.089 ( 16.803 -29.442 0.000) 33.899 6.089 ( 16.803 29.442 0.000) 33.899 6.341 ( 22.572 -27.382 0.000) 35.486 6.341 ( 22.572 27.382 0.000) 35.486 6.694 ( -3.392 -2.705 0.000) 4.339 6.694 ( -3.392 2.705 0.000) 4.339 7.529 ( -20.629 -25.590 0.000) 32.869 7.529 ( -20.629 25.590 0.000) 32.869 8.511 ( -6.096 -1.402 0.000) 6.256 8.511 ( -6.096 1.402 0.000) 6.256 8.564 ( -9.520 -7.102 0.000) 11.877 8.564 ( -9.520 7.102 0.000) 11.877 9.872 ( 22.289 -30.061 0.000) 37.423 9.872 ( 22.289 30.061 0.000) 37.423 10.804 ( -9.695 -11.882 0.000) 15.336 10.804 ( -9.695 11.882 0.000) 15.336 11.311 ( 2.432 -15.560 0.000) 15.749 11.311 ( 2.432 15.560 0.000) 15.749 11.782 ( -12.355 -14.955 0.000) 19.398 11.782 ( -12.355 14.955 0.000) 19.398 12.915 ( -0.011 -2.835 0.000) 2.835 12.915 ( -0.011 2.835 0.000) 2.835 12.919 ( -0.081 -4.720 0.000) 4.721 12.919 ( -0.081 4.720 0.000) 4.721 14.324 ( 6.639 -4.947 0.000) 8.279 14.324 ( 6.639 4.947 0.000) 8.279 14.371 ( 3.145 -6.585 0.000) 7.298 14.371 ( 3.145 6.585 0.000) 7.298 14.575 ( 15.892 -10.731 0.000) 19.176 14.575 ( 15.892 10.731 0.000) 19.176 15.239 ( -12.418 -22.744 0.000) 25.913 15.239 ( -12.418 22.744 0.000) 25.913 26.917 ( 1.279 -0.825 0.000) 1.522 26.917 ( 1.279 0.825 0.000) 1.522 26.965 ( -0.960 -1.486 0.000) 1.769 26.965 ( -0.960 1.486 0.000) 1.769 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.367 ( -10.129 -20.477 0.000) 22.846 6.367 ( 10.129 -20.477 0.000) 22.846 6.367 ( -10.129 20.477 0.000) 22.846 6.367 ( 10.129 20.477 0.000) 22.846 7.043 ( -25.658 -26.698 0.000) 37.029 7.043 ( 25.658 -26.698 0.000) 37.029 7.043 ( -25.658 26.698 0.000) 37.029 7.043 ( 25.658 26.698 0.000) 37.029 8.450 ( -0.945 -5.280 0.000) 5.364 8.450 ( 0.945 -5.280 0.000) 5.364 8.450 ( -0.945 5.280 0.000) 5.364 8.450 ( 0.945 5.280 0.000) 5.364 10.383 ( -25.282 -22.526 0.000) 33.862 10.383 ( 25.282 -22.526 0.000) 33.862 10.383 ( -25.282 22.526 0.000) 33.862 10.383 ( 25.282 22.526 0.000) 33.862 11.519 ( -12.838 -16.203 0.000) 20.672 11.519 ( 12.838 -16.203 0.000) 20.672 11.519 ( -12.838 16.203 0.000) 20.672 11.519 ( 12.838 16.203 0.000) 20.672 12.916 ( -0.135 -3.856 0.000) 3.858 12.916 ( 0.135 -3.856 0.000) 3.858 12.916 ( -0.135 3.856 0.000) 3.858 12.916 ( 0.135 3.856 0.000) 3.858 14.391 ( -0.977 -6.703 0.000) 6.774 14.391 ( 0.977 -6.703 0.000) 6.774 14.391 ( -0.977 6.703 0.000) 6.774 14.391 ( 0.977 6.703 0.000) 6.774 14.934 ( -16.861 -17.846 0.000) 24.551 14.934 ( 16.861 -17.846 0.000) 24.551 14.934 ( -16.861 17.846 0.000) 24.551 14.934 ( 16.861 17.846 0.000) 24.551 26.943 ( -1.178 -1.141 0.000) 1.640 26.943 ( 1.178 -1.141 0.000) 1.640 26.943 ( -1.178 1.141 0.000) 1.640 26.943 ( 1.178 1.141 0.000) 1.640 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 28.024 28.024 28.024) 48.538 1.780 ( 28.024 28.024 28.024) 48.538 3.140 ( 49.678 49.678 49.678) 86.045 6.391 ( -2.588 -2.588 -2.588) 4.482 6.391 ( -2.588 -2.588 -2.588) 4.482 6.690 ( -1.485 -1.485 -1.485) 2.571 6.918 ( 12.425 12.425 12.425) 21.520 6.918 ( 12.425 12.425 12.425) 21.520 7.051 ( 8.082 8.082 8.082) 13.998 9.717 ( -2.836 -2.836 -2.836) 4.912 9.717 ( -2.836 -2.836 -2.836) 4.912 9.737 ( -9.840 -9.840 -9.840) 17.044 10.741 ( -7.255 -7.255 -7.255) 12.566 10.909 ( -12.155 -12.155 -12.155) 21.053 10.909 ( -12.155 -12.155 -12.155) 21.053 11.518 ( 0.209 0.209 0.209) 0.362 11.949 ( -5.534 -5.534 -5.534) 9.586 11.949 ( -5.534 -5.534 -5.534) 9.586 12.464 ( -2.773 -2.773 -2.773) 4.803 12.464 ( -2.773 -2.773 -2.773) 4.803 12.652 ( 11.167 11.167 11.167) 19.342 13.061 ( -0.402 -0.402 -0.402) 0.697 13.061 ( -0.402 -0.402 -0.402) 0.697 13.174 ( 6.101 6.101 6.101) 10.568 13.174 ( 6.101 6.101 6.101) 10.568 13.237 ( -2.254 -2.254 -2.254) 3.903 13.585 ( 0.506 0.506 0.506) 0.876 13.585 ( 0.506 0.506 0.506) 0.876 13.918 ( 5.001 5.001 5.001) 8.662 13.954 ( 5.291 5.291 5.291) 9.165 13.954 ( 5.291 5.291 5.291) 9.165 17.286 ( -6.430 -6.430 -6.430) 11.138 26.846 ( 0.206 0.206 0.206) 0.357 26.852 ( 0.391 0.391 0.391) 0.677 26.852 ( 0.391 0.391 0.391) 0.677 27.139 ( -0.706 -0.706 -0.706) 1.223 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 37.662 18.236 19.255) 46.062 2.523 ( 40.853 19.046 18.983) 48.909 4.368 ( 65.466 34.857 34.414) 81.763 6.250 ( -11.459 -2.888 1.350) 11.894 6.482 ( 9.301 -8.096 -8.243) 14.832 6.721 ( -15.520 17.440 21.618) 31.818 6.748 ( 9.610 -5.569 -9.552) 14.649 7.394 ( 23.513 29.015 -8.335) 38.264 7.517 ( 29.775 -8.647 24.175) 39.316 9.420 ( -16.993 -8.913 -4.447) 19.697 9.642 ( -5.535 -4.065 -9.035) 11.348 9.691 ( -1.910 -6.023 -5.460) 8.351 10.406 ( -20.960 -6.040 -9.914) 23.961 10.628 ( -17.180 -11.018 -5.764) 21.208 10.739 ( -6.998 -11.437 -13.390) 18.949 11.331 ( -16.843 5.620 9.960) 20.358 11.844 ( -1.616 -0.252 -14.271) 14.365 11.905 ( -2.662 -17.137 -6.306) 18.453 12.441 ( -1.191 -1.781 -9.074) 9.324 12.478 ( 3.357 -4.998 0.638) 6.055 12.760 ( -1.642 3.264 7.503) 8.346 13.000 ( -2.112 -3.614 -4.195) 5.926 13.085 ( 2.951 4.367 -1.507) 5.482 13.201 ( 2.497 7.636 10.878) 13.524 13.248 ( 5.078 12.210 2.617) 13.480 13.430 ( 7.809 -2.635 9.433) 12.526 13.518 ( -1.763 7.761 5.898) 9.906 13.646 ( 2.316 0.137 3.189) 3.944 13.982 ( 3.525 7.503 3.722) 9.087 14.112 ( 9.893 1.260 2.188) 10.210 14.147 ( 11.182 2.845 2.441) 11.794 17.071 ( -14.267 -4.991 -5.108) 15.955 26.848 ( 0.094 0.425 0.303) 0.530 26.856 ( 0.198 0.509 0.585) 0.800 26.874 ( 1.399 0.122 0.166) 1.414 27.118 ( -1.341 -0.615 -0.614) 1.598 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( 38.745 11.308 13.542) 42.573 3.391 ( 42.215 15.101 16.043) 47.619 5.716 ( 56.669 24.343 21.904) 65.450 5.923 ( -16.035 -0.374 4.236) 16.589 6.342 ( -17.175 16.355 20.798) 31.544 6.766 ( 17.706 -15.900 -8.024) 25.114 7.072 ( 20.254 -6.162 -19.146) 28.544 7.895 ( 24.314 30.821 -11.465) 40.897 8.157 ( 30.067 -12.680 26.463) 42.013 9.055 ( -16.949 -11.119 -3.547) 20.579 9.469 ( -11.690 1.849 -10.944) 16.120 9.625 ( -7.383 -12.167 -6.466) 15.632 9.979 ( -16.317 -2.731 -10.480) 19.584 10.193 ( -25.140 -3.078 -0.784) 25.340 10.543 ( -12.428 -8.696 -6.012) 16.316 10.905 ( -23.094 2.892 7.961) 24.598 11.814 ( -1.284 -8.963 -11.009) 14.255 11.864 ( -1.646 -10.563 -9.079) 14.026 12.427 ( 0.061 -2.500 -10.204) 10.506 12.537 ( 1.904 -0.651 -2.464) 3.181 12.681 ( -3.557 -6.263 5.544) 9.089 12.944 ( -3.969 -6.313 -7.846) 10.824 13.163 ( 4.094 9.131 0.585) 10.024 13.234 ( 0.889 17.144 4.084) 17.647 13.400 ( 5.392 6.431 16.187) 18.233 13.450 ( 2.194 9.979 3.718) 10.873 13.601 ( 3.759 -3.330 16.720) 17.458 13.668 ( 0.023 1.921 6.133) 6.427 14.086 ( 6.355 6.504 1.137) 9.164 14.294 ( 6.635 2.531 -0.037) 7.101 14.478 ( 21.863 0.233 -0.302) 21.866 16.704 ( -21.094 -3.524 -3.946) 21.747 26.851 ( 0.183 0.496 0.312) 0.614 26.860 ( 0.106 0.531 0.650) 0.845 26.908 ( 1.883 0.054 0.111) 1.887 27.085 ( -1.843 -0.482 -0.475) 1.963 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.051 ( 35.816 6.098 10.054) 37.697 4.232 ( 38.410 12.689 15.699) 43.391 5.429 ( -25.433 4.146 6.051) 26.469 5.734 ( -28.247 17.317 18.050) 37.730 7.117 ( 55.979 9.764 11.352) 57.947 7.190 ( 24.573 -17.364 -6.464) 30.775 7.517 ( 20.851 -5.833 -24.424) 32.640 8.318 ( 10.825 15.664 -14.838) 24.140 8.490 ( -2.016 -16.454 5.570) 17.488 8.983 ( 12.188 -1.455 6.538) 13.907 9.178 ( -13.748 3.533 -0.794) 14.217 9.261 ( -20.191 -4.729 -1.982) 20.832 9.621 ( -26.979 11.661 1.541) 29.432 9.886 ( 2.231 -8.460 -9.460) 12.885 10.212 ( -19.174 -3.492 10.701) 22.234 10.445 ( -19.445 -2.619 -3.767) 19.979 11.798 ( -0.202 -13.401 -9.333) 16.332 11.830 ( -1.514 -9.534 -10.026) 13.918 12.447 ( 1.803 -3.300 -8.165) 8.990 12.540 ( -1.648 0.867 -4.421) 4.797 12.664 ( 2.040 -8.792 1.364) 9.128 12.844 ( -5.313 -5.944 -6.749) 10.446 13.226 ( 1.753 17.194 1.702) 17.367 13.245 ( 0.223 19.607 2.238) 19.735 13.452 ( 3.157 3.297 10.116) 11.098 13.564 ( 5.008 5.200 11.917) 13.934 13.606 ( -2.433 -2.434 14.566) 14.967 13.670 ( -0.173 2.218 11.396) 11.611 14.228 ( 6.834 5.006 0.303) 8.477 14.376 ( 1.148 2.998 -0.063) 3.211 15.016 ( 28.938 -0.442 -2.004) 29.011 16.210 ( -26.426 -2.250 -3.085) 26.700 26.855 ( 0.208 0.538 0.397) 0.700 26.860 ( -0.027 0.550 0.623) 0.832 26.950 ( 2.187 -0.046 0.002) 2.187 27.043 ( -2.167 -0.329 -0.310) 2.214 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.691 ( -18.016 0.485 9.419) 20.335 4.691 ( 18.016 0.485 9.419) 20.335 5.137 ( -21.114 19.000 15.088) 32.163 5.137 ( 21.114 19.000 15.088) 32.163 7.584 ( -11.982 -18.570 -14.916) 26.663 7.584 ( 11.982 -18.570 -14.916) 26.663 8.242 ( -31.933 6.421 -5.918) 33.105 8.242 ( 31.933 6.421 -5.918) 33.105 8.496 ( -21.942 -6.117 -2.167) 22.882 8.496 ( 21.942 -6.117 -2.167) 22.882 9.167 ( -15.896 17.952 -1.371) 24.017 9.167 ( 15.896 17.952 -1.371) 24.017 9.623 ( -26.380 -5.339 17.021) 31.845 9.623 ( 26.380 -5.339 17.021) 31.845 10.130 ( -10.970 -4.884 -6.724) 13.762 10.130 ( 10.970 -4.884 -6.724) 13.762 11.805 ( -0.834 -12.170 -9.561) 15.499 11.805 ( 0.834 -12.170 -9.561) 15.499 12.493 ( -2.494 -2.838 -5.141) 6.380 12.493 ( 2.494 -2.838 -5.141) 6.380 12.738 ( -4.681 -5.803 -4.283) 8.598 12.738 ( 4.681 -5.803 -4.283) 8.598 13.244 ( -0.299 20.418 1.916) 20.510 13.244 ( 0.299 20.418 1.916) 20.510 13.532 ( -4.083 -0.276 10.994) 11.731 13.532 ( 4.083 -0.276 10.994) 11.731 13.643 ( -2.499 2.876 13.472) 14.001 13.643 ( 2.499 2.876 13.472) 14.001 14.344 ( -3.953 3.813 0.044) 5.493 14.344 ( 3.953 3.813 0.044) 5.493 15.628 ( -29.543 -1.217 -2.506) 29.674 15.628 ( 29.543 -1.217 -2.506) 29.674 26.859 ( -0.147 0.555 0.522) 0.776 26.859 ( 0.147 0.555 0.522) 0.776 26.997 ( -2.285 -0.178 -0.144) 2.296 26.997 ( 2.285 -0.178 -0.144) 2.296 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( 29.008 33.500 12.384) 46.012 3.044 ( 33.537 30.141 12.906) 46.901 5.282 ( 51.280 50.770 29.474) 77.948 6.292 ( -9.760 7.112 -7.813) 14.383 6.380 ( 8.334 -5.330 -9.722) 13.870 6.630 ( 0.896 -2.168 -5.616) 6.086 7.132 ( -16.304 21.496 26.044) 37.499 7.243 ( 27.526 -17.439 21.752) 39.179 8.040 ( 25.172 32.009 -12.078) 42.474 9.214 ( -16.395 -11.248 -4.997) 20.500 9.433 ( -6.938 -12.917 -5.488) 15.656 9.585 ( -6.493 -5.551 -11.495) 14.322 10.164 ( -13.575 -21.944 -0.033) 25.803 10.291 ( -19.353 -9.439 0.557) 21.540 10.637 ( -2.854 -5.961 -19.713) 20.792 11.403 ( -11.069 -0.633 14.940) 18.605 11.601 ( -3.571 -11.990 -8.164) 14.939 11.737 ( -7.089 -7.126 -12.828) 16.297 12.355 ( -0.378 -6.709 -5.762) 8.851 12.510 ( 1.022 5.104 -11.410) 12.542 12.706 ( -9.645 -4.384 5.726) 12.043 12.990 ( -0.344 -1.692 -1.086) 2.040 13.100 ( 5.053 1.230 -0.422) 5.218 13.303 ( 5.795 2.734 17.223) 18.376 13.431 ( 7.886 6.824 13.774) 17.276 13.586 ( 5.093 12.141 0.171) 13.167 13.633 ( 5.215 1.621 2.956) 6.210 13.736 ( 4.464 11.641 2.630) 12.742 14.117 ( 9.777 0.921 3.476) 10.417 14.167 ( 3.267 8.125 2.063) 8.997 14.240 ( 6.636 6.162 0.261) 9.060 16.896 ( -12.004 -12.149 -4.825) 17.748 26.854 ( 0.305 0.240 0.646) 0.753 26.875 ( 0.742 0.692 0.151) 1.025 26.879 ( 0.722 0.835 0.277) 1.138 27.100 ( -1.174 -1.172 -0.522) 1.739 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.665 ( 31.923 25.842 7.711) 41.790 3.803 ( 38.361 24.164 10.606) 46.561 6.007 ( -16.765 8.848 -5.059) 19.620 6.364 ( 44.326 32.512 17.332) 57.638 6.552 ( 8.556 -0.323 -2.153) 8.828 6.732 ( -7.715 17.842 20.381) 28.164 6.908 ( 16.752 -7.866 -13.039) 22.639 7.785 ( 21.720 -21.890 19.713) 36.600 8.499 ( 16.446 23.527 -18.448) 34.122 8.890 ( -9.491 -3.181 0.637) 10.030 9.306 ( -7.427 -17.914 -9.816) 21.735 9.404 ( -10.828 -8.009 -12.490) 18.369 9.828 ( -17.509 -15.280 -1.259) 23.273 9.963 ( -11.277 -9.169 8.484) 16.829 10.534 ( -8.455 3.502 -11.448) 14.656 10.993 ( -24.098 5.481 10.414) 26.818 11.533 ( -3.790 -11.488 -12.543) 17.426 11.681 ( -0.866 -12.650 -7.632) 14.799 12.345 ( -1.571 -10.631 -7.337) 13.012 12.499 ( -7.515 -10.660 9.208) 15.965 12.557 ( 2.498 7.919 -12.561) 15.057 12.927 ( -4.293 2.701 -2.034) 5.465 13.249 ( 7.372 0.433 7.271) 10.363 13.425 ( 5.125 -0.262 15.647) 16.467 13.552 ( 3.922 7.945 15.964) 18.258 13.660 ( 3.093 11.845 2.061) 12.414 13.726 ( 3.097 5.863 3.329) 7.420 13.794 ( 1.013 18.499 3.226) 18.805 14.239 ( 4.621 7.633 0.483) 8.936 14.355 ( 7.337 2.995 -1.503) 8.066 14.472 ( 20.160 -1.039 -0.242) 20.188 16.576 ( -18.878 -9.209 -4.278) 21.436 26.861 ( 0.368 0.493 0.590) 0.852 26.879 ( 0.047 1.269 0.327) 1.311 26.909 ( 1.757 0.051 0.180) 1.767 27.070 ( -1.632 -0.926 -0.384) 1.915 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.314 ( 30.160 19.236 3.982) 35.993 4.569 ( 33.654 19.886 10.997) 40.608 5.617 ( -18.899 13.358 -1.196) 23.174 6.141 ( -28.023 21.140 17.505) 39.225 6.831 ( 17.848 -11.925 -5.826) 22.242 7.287 ( 14.827 -9.921 -19.339) 26.311 7.564 ( 48.141 20.638 15.644) 54.664 7.976 ( 1.388 -22.062 4.278) 22.516 8.601 ( -8.817 -1.243 -22.440) 24.142 8.992 ( 14.262 0.204 4.346) 14.911 9.116 ( -12.511 -7.166 -1.737) 14.522 9.192 ( -2.407 -4.975 -5.507) 7.802 9.504 ( -12.809 -17.310 -2.859) 21.723 9.871 ( 1.416 6.968 4.813) 8.587 10.218 ( -21.734 6.331 7.994) 24.007 10.520 ( -19.210 9.122 2.495) 21.412 11.503 ( 1.019 -12.862 -13.761) 18.864 11.638 ( -3.261 -10.445 -12.411) 16.546 12.304 ( -1.573 -12.944 -4.242) 13.712 12.369 ( -4.602 -13.790 8.893) 17.042 12.644 ( 4.692 6.209 -8.993) 11.893 12.834 ( -4.574 4.050 -4.320) 7.482 13.379 ( 5.155 -0.956 15.458) 16.323 13.491 ( 0.779 -4.814 18.876) 19.496 13.618 ( 3.441 17.422 5.221) 18.510 13.721 ( 2.473 9.537 5.345) 11.209 13.752 ( -0.616 13.244 2.378) 13.470 13.790 ( -0.796 14.838 4.646) 15.568 14.345 ( 5.237 5.688 -0.256) 7.736 14.446 ( 1.844 3.309 -0.778) 3.867 14.989 ( 27.945 -2.443 -2.808) 28.192 16.125 ( -24.556 -6.391 -3.739) 25.648 26.868 ( 0.353 0.748 0.540) 0.988 26.878 ( -0.105 1.142 0.450) 1.232 26.949 ( 2.020 -0.137 0.079) 2.026 27.033 ( -1.945 -0.646 -0.220) 2.061 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.843 ( -15.980 14.104 3.271) 21.563 4.843 ( 15.980 14.104 3.271) 21.563 5.565 ( -22.590 21.759 12.059) 33.603 5.565 ( 22.590 21.759 12.059) 33.603 7.214 ( -16.833 -16.012 -8.273) 24.662 7.214 ( 16.833 -16.012 -8.273) 24.662 8.199 ( -22.636 -9.976 -17.538) 30.323 8.199 ( 22.636 -9.976 -17.538) 30.323 8.519 ( -37.411 5.214 8.260) 38.666 8.519 ( 37.411 5.214 8.260) 38.666 9.300 ( -7.658 -11.326 -6.632) 15.196 9.300 ( 7.658 -11.326 -6.632) 15.196 9.534 ( -28.831 2.911 9.631) 30.537 9.534 ( 28.831 2.911 9.631) 30.537 10.179 ( -14.012 11.821 4.476) 18.870 10.179 ( 14.012 11.821 4.476) 18.870 11.560 ( -3.871 -11.121 -14.162) 18.418 11.560 ( 3.871 -11.121 -14.162) 18.418 12.304 ( -1.671 -14.658 2.881) 15.032 12.304 ( 1.671 -14.658 2.881) 15.032 12.740 ( -4.587 5.099 -6.374) 9.363 12.740 ( 4.587 5.099 -6.374) 9.363 13.463 ( -2.968 -3.533 19.609) 20.145 13.463 ( 2.968 -3.533 19.609) 20.145 13.696 ( -3.584 19.977 0.397) 20.299 13.696 ( 3.584 19.977 0.397) 20.299 13.769 ( -1.448 8.978 6.329) 11.080 13.769 ( 1.448 8.978 6.329) 11.080 14.434 ( -2.825 4.227 -0.496) 5.108 14.434 ( 2.825 4.227 -0.496) 5.108 15.576 ( -28.122 -4.099 -3.353) 28.616 15.576 ( 28.122 -4.099 -3.353) 28.616 26.875 ( -0.253 0.967 0.509) 1.122 26.875 ( 0.253 0.967 0.509) 1.122 26.991 ( -2.080 -0.373 -0.059) 2.114 26.991 ( 2.080 -0.373 -0.059) 2.114 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.711 ( 27.565 33.747 6.001) 43.986 3.800 ( 22.743 39.629 9.878) 46.747 6.119 ( 16.081 -17.436 -7.854) 24.986 6.328 ( 31.130 40.538 18.181) 54.248 6.550 ( -10.766 17.237 -11.046) 23.131 6.776 ( -8.031 14.944 -2.303) 17.121 6.844 ( 26.532 -14.179 18.877) 35.515 7.578 ( -18.547 20.750 24.570) 37.125 8.624 ( 14.454 17.350 -21.357) 31.082 8.965 ( -3.110 -8.036 -3.793) 9.414 9.199 ( -13.416 -8.077 -3.542) 16.055 9.434 ( -11.267 -11.042 -13.609) 20.835 9.729 ( -13.003 -15.924 2.637) 20.727 10.085 ( -10.488 -11.839 12.767) 20.326 10.442 ( 0.902 -12.931 -16.177) 20.730 11.127 ( 10.159 -21.167 4.866) 23.977 11.549 ( -14.925 2.220 -6.161) 16.299 11.631 ( -11.967 -3.010 -12.796) 17.776 12.236 ( -6.759 -4.014 -6.189) 10.005 12.494 ( -6.900 -5.102 6.610) 10.832 12.702 ( -2.310 2.165 -12.959) 13.340 12.919 ( 6.157 -3.805 -1.151) 7.329 13.165 ( 0.780 3.691 8.203) 9.029 13.311 ( 3.575 -0.687 22.460) 22.753 13.551 ( 6.749 3.446 10.607) 13.035 13.727 ( 13.041 8.653 3.027) 15.941 13.798 ( 6.186 6.243 0.656) 8.813 13.957 ( 15.549 6.783 -2.055) 17.088 14.148 ( 6.047 3.372 3.831) 7.913 14.309 ( 1.835 5.499 0.808) 5.853 14.467 ( -0.727 17.488 0.333) 17.506 16.570 ( -9.240 -19.273 -3.961) 21.738 26.859 ( 0.531 0.329 0.647) 0.899 26.879 ( 1.209 0.063 0.326) 1.254 26.910 ( 0.072 1.772 0.130) 1.778 27.070 ( -0.924 -1.623 -0.389) 1.907 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( 25.393 34.588 4.974) 43.195 4.361 ( 33.910 29.280 3.404) 44.931 6.269 ( -14.779 15.917 -10.098) 23.953 6.501 ( 15.546 -6.927 -11.353) 20.459 6.618 ( 7.622 -2.803 -8.227) 11.561 7.067 ( 3.676 8.220 16.483) 18.782 7.205 ( 2.904 10.425 20.082) 22.812 7.410 ( 27.814 12.260 18.013) 35.333 8.612 ( -7.168 -7.884 -13.227) 16.985 8.924 ( -8.707 -16.914 -8.189) 20.711 9.052 ( 0.176 9.942 -9.298) 13.613 9.186 ( -12.081 -12.194 -10.712) 20.234 9.446 ( -15.308 -15.975 3.294) 22.370 9.955 ( 3.287 7.163 13.190) 15.365 10.526 ( 4.484 -6.627 -10.117) 12.898 11.111 ( -19.427 4.201 10.204) 22.342 11.335 ( 0.447 -10.650 -12.928) 16.756 11.411 ( -7.393 -7.827 -9.992) 14.689 12.114 ( -5.737 -10.282 -15.927) 19.807 12.269 ( -12.116 -10.982 12.252) 20.433 12.723 ( 3.201 6.630 -9.737) 12.207 12.989 ( -0.251 2.426 9.359) 9.671 13.235 ( 5.210 -1.131 10.157) 11.471 13.365 ( 1.716 -3.291 23.213) 23.508 13.728 ( 9.579 7.659 7.372) 14.309 13.894 ( 3.327 10.644 0.193) 11.153 13.914 ( 5.561 11.379 3.295) 13.087 14.185 ( 5.525 16.016 -2.311) 17.099 14.377 ( 4.486 4.429 0.964) 6.377 14.407 ( 17.430 -0.938 -1.907) 17.559 14.462 ( 2.690 6.860 -0.016) 7.368 16.316 ( -15.438 -16.001 -4.152) 22.619 26.872 ( 0.651 0.591 0.627) 1.080 26.906 ( 0.883 0.629 0.144) 1.093 26.912 ( 0.615 0.917 0.364) 1.162 27.047 ( -1.318 -1.305 -0.251) 1.872 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.822 ( 24.335 29.071 0.397) 37.914 5.046 ( 29.669 25.976 3.887) 39.624 5.951 ( -13.797 18.220 -5.867) 23.596 6.574 ( -26.249 20.155 11.456) 35.021 6.686 ( 10.029 -2.632 -4.199) 11.187 7.000 ( 11.331 -16.317 -12.925) 23.700 7.511 ( 10.950 -23.530 -0.023) 25.953 7.981 ( 23.785 12.586 11.151) 29.129 8.451 ( -14.056 -9.025 -16.752) 23.657 8.822 ( 0.331 -12.548 -2.672) 12.833 8.948 ( -10.064 -13.597 -5.330) 17.736 9.105 ( 1.494 -8.329 6.318) 10.560 9.145 ( 0.201 -2.618 2.643) 3.726 10.189 ( 15.263 19.648 1.684) 24.936 10.403 ( -24.254 11.087 7.496) 27.701 10.726 ( -9.973 7.976 -1.731) 12.887 11.263 ( -1.025 -10.054 -11.160) 15.056 11.404 ( -0.249 -12.026 -12.052) 17.027 11.995 ( -5.078 -15.107 -15.487) 22.223 12.057 ( -7.680 -15.926 11.414) 21.045 12.801 ( 3.968 7.628 -1.783) 8.782 12.949 ( -2.924 6.304 8.733) 11.160 13.325 ( 3.201 -3.695 17.807) 18.466 13.386 ( 0.229 -4.856 22.403) 22.924 13.910 ( 6.641 10.547 2.724) 12.758 13.950 ( 2.292 11.903 -0.223) 12.123 13.993 ( 3.631 14.807 3.076) 15.553 14.212 ( -2.339 20.506 -1.495) 20.693 14.446 ( 2.935 4.264 0.262) 5.183 14.496 ( 2.063 1.292 -0.528) 2.490 14.905 ( 26.092 -5.814 -3.723) 26.990 15.935 ( -21.330 -12.179 -4.172) 24.914 26.885 ( 0.632 0.891 0.565) 1.230 26.905 ( -0.291 1.429 0.358) 1.502 26.944 ( 1.774 -0.304 0.202) 1.812 27.017 ( -1.619 -0.948 -0.091) 1.878 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.252 ( -13.611 24.668 -1.531) 28.215 5.252 ( 13.611 24.668 -1.531) 28.215 6.015 ( -23.534 21.441 6.162) 32.427 6.015 ( 23.534 21.441 6.162) 32.427 6.938 ( -12.138 -11.021 -4.697) 17.054 6.938 ( 12.138 -11.021 -4.697) 17.054 7.901 ( -23.468 -18.847 -16.963) 34.550 7.901 ( 23.468 -18.847 -16.963) 34.550 8.551 ( -19.422 -2.721 6.823) 20.765 8.551 ( 19.422 -2.721 6.823) 20.765 8.945 ( -4.822 -18.219 -5.036) 19.507 8.945 ( 4.822 -18.219 -5.036) 19.507 9.722 ( -35.565 14.956 14.550) 41.234 9.722 ( 35.565 14.956 14.550) 41.234 10.507 ( -13.533 17.009 -4.333) 22.164 10.507 ( 13.533 17.009 -4.333) 22.164 11.334 ( -5.627 -11.242 -11.210) 16.844 11.334 ( 5.627 -11.242 -11.210) 16.844 11.957 ( -1.847 -17.986 -1.808) 18.171 11.957 ( 1.847 -17.986 -1.808) 18.171 12.880 ( -3.660 7.584 4.489) 9.543 12.880 ( 3.660 7.584 4.489) 9.543 13.373 ( -1.491 -4.791 21.299) 21.882 13.373 ( 1.491 -4.791 21.299) 21.882 13.968 ( -0.690 11.251 0.729) 11.296 13.968 ( 0.690 11.251 0.729) 11.296 14.116 ( -6.366 19.154 0.483) 20.190 14.116 ( 6.366 19.154 0.483) 20.190 14.499 ( -1.648 1.829 -0.295) 2.480 14.499 ( 1.648 1.829 -0.295) 2.480 15.447 ( -25.541 -8.659 -4.144) 27.285 15.447 ( 25.541 -8.659 -4.144) 27.285 26.897 ( -0.496 1.182 0.481) 1.369 26.897 ( 0.496 1.182 0.481) 1.369 26.981 ( -1.784 -0.603 0.067) 1.885 26.981 ( 1.784 -0.603 0.067) 1.885 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.404 ( 23.328 32.636 0.380) 40.118 4.615 ( 20.483 37.965 8.365) 43.941 5.686 ( 18.195 -23.090 -3.356) 29.588 6.158 ( 21.757 -29.616 16.777) 40.397 6.936 ( -14.471 19.401 -14.725) 28.331 7.040 ( -16.851 15.165 -6.245) 23.515 7.564 ( 23.202 46.209 16.888) 54.394 7.928 ( -20.374 11.178 11.990) 26.150 8.478 ( -4.913 -15.057 -20.743) 26.099 8.904 ( -10.347 -8.170 2.022) 13.338 9.121 ( -7.408 -13.819 -1.342) 15.737 9.292 ( -2.943 5.151 -6.611) 8.883 9.598 ( -11.460 2.377 -5.143) 12.784 9.814 ( 13.298 -11.298 12.002) 21.178 10.162 ( -4.061 -10.367 -0.094) 11.134 10.665 ( 15.912 -22.412 -0.217) 27.487 11.588 ( -11.059 1.166 -13.013) 17.117 11.599 ( -11.178 -0.422 -16.487) 19.924 12.206 ( -12.618 1.109 -0.220) 12.669 12.379 ( -12.917 -5.655 7.399) 15.923 12.739 ( 3.546 1.698 -10.902) 11.590 12.846 ( 7.253 -3.336 -4.105) 8.977 13.225 ( -0.330 2.072 16.636) 16.768 13.288 ( 1.430 -1.359 24.013) 24.094 13.640 ( 10.470 5.393 4.999) 12.795 13.840 ( 11.887 -1.781 2.356) 12.249 13.887 ( 14.520 6.118 1.765) 15.855 14.011 ( 16.299 0.115 -3.098) 16.591 14.251 ( 2.454 5.647 3.707) 7.187 14.380 ( 0.726 1.079 1.501) 1.987 14.956 ( -3.713 27.882 -1.209) 28.154 16.109 ( -6.851 -25.071 -2.997) 26.162 26.867 ( 0.746 0.372 0.603) 1.029 26.878 ( 1.098 -0.130 0.448) 1.193 26.950 ( -0.103 2.012 0.034) 2.015 27.034 ( -0.633 -1.930 -0.237) 2.045 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.968 ( 29.647 29.491 -0.883) 41.826 5.055 ( 22.201 36.243 1.306) 42.522 6.142 ( 24.728 -21.159 -8.255) 33.576 6.559 ( 9.051 -17.973 6.760) 21.229 6.653 ( -6.184 6.121 -7.008) 11.172 6.774 ( -7.752 6.330 -3.310) 10.541 7.493 ( -21.876 13.887 5.614) 26.513 7.961 ( 7.113 10.072 4.050) 12.979 8.421 ( 3.285 0.389 -9.295) 9.866 8.678 ( -9.440 -7.499 -2.061) 12.230 8.958 ( -8.424 -7.253 2.080) 11.309 9.053 ( -13.623 -6.276 3.115) 15.319 9.326 ( -11.839 4.432 -0.850) 12.670 10.175 ( 18.087 -10.521 3.168) 21.163 10.262 ( 12.438 4.048 2.065) 13.242 10.938 ( 9.347 -15.951 -4.324) 18.987 11.314 ( -15.665 5.801 -3.951) 17.165 11.384 ( -9.776 1.847 -20.016) 22.352 11.947 ( -12.091 -5.449 -11.760) 17.725 12.057 ( -17.018 -9.201 10.075) 21.812 12.837 ( 5.479 4.857 -3.047) 7.930 12.999 ( 5.900 -1.704 9.296) 11.141 13.225 ( 0.339 0.461 16.543) 16.553 13.303 ( 0.045 -2.776 24.497) 24.653 13.894 ( 13.438 8.434 2.432) 16.051 14.071 ( 8.374 5.395 -0.464) 9.973 14.122 ( 8.228 7.768 2.152) 11.519 14.307 ( 13.072 -3.021 -1.793) 13.536 14.357 ( 8.101 0.430 -0.778) 8.150 14.419 ( 4.032 0.287 0.540) 4.079 14.863 ( -5.435 25.981 -1.982) 26.617 15.920 ( -11.716 -22.174 -3.733) 25.355 26.884 ( 0.934 0.613 0.587) 1.262 26.905 ( 1.400 -0.292 0.382) 1.480 26.945 ( -0.308 1.772 0.167) 1.806 27.017 ( -0.958 -1.594 -0.101) 1.862 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.465 ( 19.805 31.773 0.474) 37.443 5.617 ( 28.123 28.675 -4.462) 40.411 6.329 ( -11.513 16.924 -5.778) 21.268 6.609 ( 13.813 -17.843 -5.118) 23.138 6.691 ( 1.883 -1.669 -3.005) 3.919 6.892 ( 1.825 -7.834 -1.649) 8.211 7.060 ( -8.796 -1.670 -0.867) 8.995 7.838 ( -14.243 -20.374 -13.417) 28.249 8.417 ( -2.946 2.191 -1.008) 3.807 8.589 ( -2.473 -9.400 -1.661) 9.861 8.708 ( -11.938 -8.014 -0.122) 14.379 8.812 ( -12.749 -11.541 2.399) 17.363 9.470 ( 26.340 24.964 16.327) 39.794 10.509 ( 10.477 -8.179 4.753) 14.116 10.556 ( 12.774 11.285 -4.488) 17.626 10.826 ( -17.068 9.480 12.859) 23.379 11.148 ( -2.267 -7.152 -13.384) 15.344 11.209 ( -4.367 1.008 -19.349) 19.862 11.710 ( -12.798 -13.094 -10.851) 21.283 11.733 ( -10.581 -13.990 -0.676) 17.554 12.946 ( 4.883 6.538 6.735) 10.580 13.064 ( 0.411 4.060 16.832) 17.319 13.241 ( 1.223 -3.921 17.690) 18.161 13.294 ( -0.807 -4.074 23.575) 23.938 14.135 ( 7.073 10.846 -1.024) 12.989 14.180 ( 3.187 10.090 -1.238) 10.654 14.270 ( 8.999 10.775 2.230) 14.214 14.431 ( 2.946 0.783 -2.306) 3.822 14.479 ( 3.058 -2.190 0.297) 3.773 14.725 ( -6.072 20.350 -2.377) 21.369 14.752 ( 20.643 -6.941 -3.581) 22.072 15.621 ( -17.190 -18.070 -4.234) 25.297 26.904 ( 0.938 0.902 0.525) 1.403 26.934 ( 0.747 0.290 0.222) 0.831 26.938 ( 0.207 0.675 0.394) 0.809 26.994 ( -1.247 -1.220 0.055) 1.745 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.816 ( -11.785 28.574 -3.163) 31.070 5.816 ( 11.785 28.574 -3.163) 31.070 6.432 ( -23.349 17.626 -1.679) 29.303 6.432 ( 23.349 17.626 -1.679) 29.303 6.733 ( -2.151 -8.817 -1.705) 9.234 6.733 ( 2.151 -8.817 -1.705) 9.234 7.432 ( -23.650 -25.475 -14.761) 37.765 7.432 ( 23.650 -25.475 -14.761) 37.765 8.465 ( -7.309 -3.598 2.893) 8.645 8.465 ( 7.309 -3.598 2.893) 8.645 8.626 ( -3.929 -12.058 -2.308) 12.891 8.626 ( 3.929 -12.058 -2.308) 12.891 10.116 ( -32.046 21.754 17.548) 42.522 10.116 ( 32.046 21.754 17.548) 42.522 10.788 ( -5.392 5.332 -5.095) 9.136 10.788 ( 5.392 5.332 -5.095) 9.136 11.115 ( -6.305 -5.780 -7.209) 11.187 11.115 ( 6.305 -5.780 -7.209) 11.187 11.590 ( -2.783 -17.031 -11.726) 20.864 11.590 ( 2.783 -17.031 -11.726) 20.864 13.031 ( -3.130 6.795 14.105) 15.966 13.031 ( 3.130 6.795 14.105) 15.966 13.270 ( -1.444 -5.118 21.279) 21.933 13.270 ( 1.444 -5.118 21.279) 21.933 14.200 ( -0.953 10.584 -0.910) 10.666 14.200 ( 0.953 10.584 -0.910) 10.666 14.453 ( -3.207 4.860 -1.646) 6.051 14.453 ( 3.207 4.860 -1.646) 6.051 14.548 ( -7.390 11.417 -0.527) 13.611 14.548 ( 7.390 11.417 -0.527) 13.611 15.216 ( -21.697 -13.581 -4.435) 25.978 15.216 ( 21.697 -13.581 -4.435) 25.978 26.922 ( -0.789 1.211 0.424) 1.506 26.922 ( 0.789 1.211 0.424) 1.506 26.966 ( -1.447 -0.858 0.206) 1.695 26.966 ( 1.447 -0.858 0.206) 1.695 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.004 ( 20.497 -20.011 -5.479) 29.165 5.004 ( 20.497 20.011 -5.479) 29.165 5.519 ( 20.520 -26.494 16.045) 37.154 5.519 ( 20.520 26.494 16.045) 37.154 7.210 ( -18.966 -2.756 -9.697) 21.479 7.210 ( -18.966 2.756 -9.697) 21.479 8.046 ( -11.705 -2.963 -6.666) 13.792 8.046 ( -11.705 2.963 -6.666) 13.792 8.576 ( 5.300 -26.320 1.364) 26.883 8.576 ( 5.300 26.320 1.364) 26.883 9.078 ( -5.029 -12.173 13.178) 18.632 9.078 ( -5.029 12.173 13.178) 18.632 9.703 ( -9.618 -4.579 -8.175) 13.428 9.703 ( -9.618 4.579 -8.175) 13.428 10.238 ( 17.650 -17.084 3.353) 24.792 10.238 ( 17.650 17.084 3.353) 24.792 11.598 ( -9.723 -0.063 -17.364) 19.901 11.598 ( -9.723 0.063 -17.364) 19.901 12.270 ( -14.887 -4.595 4.892) 16.329 12.270 ( -14.887 4.595 4.892) 16.329 12.783 ( 6.304 -2.649 -7.128) 9.878 12.783 ( 6.304 2.649 -7.128) 9.878 13.259 ( 0.106 -1.442 21.797) 21.845 13.259 ( 0.106 1.442 21.797) 21.845 13.757 ( 12.419 -5.403 3.158) 13.907 13.757 ( 12.419 5.403 3.158) 13.907 13.981 ( 15.596 -3.027 -1.069) 15.923 13.981 ( 15.596 3.027 -1.069) 15.923 14.352 ( 0.918 -3.585 2.619) 4.534 14.352 ( 0.918 3.585 2.619) 4.534 15.550 ( -5.058 -28.625 -2.138) 29.147 15.550 ( -5.058 28.625 -2.138) 29.147 26.874 ( 0.941 -0.299 0.540) 1.125 26.874 ( 0.941 0.299 0.540) 1.125 26.992 ( -0.346 -2.065 -0.090) 2.095 26.992 ( -0.346 2.065 -0.090) 2.095 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.502 ( 26.476 -15.040 -8.787) 31.692 5.502 ( 26.476 15.040 -8.787) 31.692 5.945 ( 20.195 -23.756 9.828) 32.692 5.945 ( 20.195 23.756 9.828) 32.692 6.860 ( -14.257 -2.741 -5.335) 15.467 6.860 ( -14.257 2.741 -5.335) 15.467 7.765 ( -15.652 -14.415 -11.099) 23.999 7.765 ( -15.652 14.415 -11.099) 23.999 8.576 ( -5.158 -4.362 -0.503) 6.774 8.576 ( -5.158 4.362 -0.503) 6.774 8.942 ( -11.299 -3.819 7.898) 14.305 8.942 ( -11.299 3.819 7.898) 14.305 9.647 ( 10.023 -25.749 7.792) 28.709 9.647 ( 10.023 25.749 7.792) 28.709 10.598 ( 15.406 -17.057 -5.635) 23.665 10.598 ( 15.406 17.057 -5.635) 23.665 11.402 ( -9.687 -1.549 -15.371) 18.235 11.402 ( -9.687 1.549 -15.371) 18.235 11.918 ( -18.547 -3.188 1.832) 18.908 11.918 ( -18.547 3.188 1.832) 18.908 12.932 ( 7.256 -4.261 3.474) 9.104 12.932 ( 7.256 4.261 3.474) 9.104 13.252 ( -0.851 -2.015 22.425) 22.531 13.252 ( -0.851 2.015 22.425) 22.531 14.055 ( 15.841 -6.175 0.594) 17.012 14.055 ( 15.841 6.175 0.594) 17.012 14.236 ( 8.964 -3.758 -1.317) 9.809 14.236 ( 8.964 3.758 -1.317) 9.809 14.392 ( 3.336 -2.358 1.102) 4.231 14.392 ( 3.336 2.358 1.102) 4.231 15.414 ( -8.295 -26.317 -3.169) 27.775 15.414 ( -8.295 26.317 -3.169) 27.775 26.896 ( 1.186 -0.505 0.504) 1.384 26.896 ( 1.186 0.505 0.504) 1.384 26.982 ( -0.607 -1.761 0.043) 1.863 26.982 ( -0.607 1.761 0.043) 1.863 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.023 ( 21.754 -13.030 -6.040) 26.067 6.023 ( 21.754 13.030 -6.040) 26.067 6.347 ( 17.461 -15.747 0.877) 23.529 6.347 ( 17.461 15.747 0.877) 23.529 6.638 ( -5.468 -5.735 -4.286) 9.009 6.638 ( -5.468 5.735 -4.286) 9.009 7.392 ( -20.700 -20.553 -11.647) 31.410 7.392 ( -20.700 20.553 -11.647) 31.410 8.459 ( -4.099 -3.115 -1.659) 5.409 8.459 ( -4.099 3.115 -1.659) 5.409 8.656 ( -13.404 -3.091 3.201) 14.124 8.656 ( -13.404 3.091 3.201) 14.124 10.045 ( 24.733 -28.126 15.859) 40.673 10.045 ( 24.733 28.126 15.859) 40.673 10.823 ( 2.915 -11.249 -5.027) 12.661 10.823 ( 2.915 11.249 -5.027) 12.661 11.200 ( -7.306 -8.958 -8.727) 14.483 11.200 ( -7.306 8.958 -8.727) 14.483 11.543 ( -16.486 -2.790 -10.149) 19.560 11.543 ( -16.486 2.790 -10.149) 19.560 13.065 ( 5.485 -4.254 13.440) 15.127 13.065 ( 5.485 4.254 13.440) 15.127 13.221 ( -2.234 -2.520 21.943) 22.200 13.221 ( -2.234 2.520 21.943) 22.200 14.316 ( 6.542 -5.133 -0.786) 8.353 14.316 ( 6.542 5.133 -0.786) 8.353 14.364 ( 3.515 -6.878 -0.741) 7.760 14.364 ( 3.515 6.878 -0.741) 7.760 14.552 ( 14.331 -9.479 -2.003) 17.299 14.552 ( 14.331 9.479 -2.003) 17.299 15.200 ( -12.602 -22.323 -3.811) 25.916 15.200 ( -12.602 22.323 -3.811) 25.916 26.922 ( 1.235 -0.767 0.436) 1.518 26.922 ( 1.235 0.767 0.436) 1.518 26.967 ( -0.884 -1.420 0.193) 1.684 26.967 ( -0.884 1.420 0.193) 1.684 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.352 ( -9.928 -20.820 -1.709) 23.129 6.352 ( 8.542 -20.666 -1.709) 22.427 6.352 ( -8.542 20.666 -1.709) 22.427 6.352 ( 9.928 20.820 -1.709) 23.129 6.920 ( -23.874 -22.242 -9.742) 34.053 6.920 ( 22.828 -21.966 -9.742) 33.144 6.920 ( -22.828 21.966 -9.742) 33.144 6.920 ( 23.874 22.242 -9.742) 34.053 8.460 ( -4.074 -3.558 0.060) 5.410 8.460 ( -0.148 -2.918 0.060) 2.923 8.460 ( 0.148 2.918 0.060) 2.923 8.460 ( 4.074 3.558 0.060) 5.410 10.562 ( -22.933 -19.958 14.195) 33.552 10.562 ( 20.877 -19.385 14.195) 31.830 10.562 ( -20.877 19.385 14.195) 31.830 10.562 ( 22.933 19.958 14.195) 33.552 11.266 ( -8.676 -13.792 -18.050) 24.316 11.266 ( 4.541 -13.287 -18.050) 22.868 11.266 ( -4.541 13.287 -18.050) 22.868 11.266 ( 8.676 13.792 -18.050) 24.316 13.159 ( -2.826 -5.574 19.327) 20.312 13.159 ( 1.174 -5.423 19.327) 20.108 13.159 ( -1.174 5.423 19.327) 20.108 13.159 ( 2.826 5.574 19.327) 20.312 14.383 ( -1.148 -6.793 -0.704) 6.925 14.383 ( 1.148 -6.793 -0.704) 6.925 14.383 ( -1.148 6.793 -0.704) 6.925 14.383 ( 1.148 6.793 -0.704) 6.925 14.895 ( -16.604 -17.134 -3.718) 24.147 14.895 ( 16.566 -17.125 -3.718) 24.115 14.895 ( -16.566 17.125 -3.718) 24.115 14.895 ( 16.604 17.134 -3.718) 24.147 26.946 ( -1.112 -1.084 0.331) 1.588 26.946 ( 1.087 -1.078 0.331) 1.566 26.946 ( -1.087 1.078 0.331) 1.566 26.946 ( 1.112 1.084 0.331) 1.588 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 24.987 24.987 24.987) 43.279 3.431 ( 24.987 24.987 24.987) 43.279 6.032 ( 38.095 38.095 38.095) 65.982 6.233 ( -1.822 -1.822 -1.822) 3.155 6.233 ( -1.822 -1.822 -1.822) 3.155 6.564 ( 3.525 3.525 3.525) 6.106 7.641 ( 6.898 6.898 6.898) 11.948 7.713 ( 9.200 9.200 9.200) 15.935 7.713 ( 9.200 9.200 9.200) 15.935 9.078 ( -8.431 -8.431 -8.431) 14.603 9.290 ( -11.236 -11.236 -11.236) 19.462 9.290 ( -11.236 -11.236 -11.236) 19.462 10.099 ( -12.396 -12.396 -12.396) 21.471 10.277 ( -5.565 -5.565 -5.565) 9.639 10.277 ( -5.565 -5.565 -5.565) 9.639 11.386 ( -11.002 -11.002 -11.002) 19.055 11.386 ( -11.002 -11.002 -11.002) 19.055 11.752 ( 5.044 5.044 5.044) 8.737 12.261 ( -5.722 -5.722 -5.722) 9.911 12.261 ( -5.722 -5.722 -5.722) 9.911 12.846 ( 0.429 0.429 0.429) 0.742 13.040 ( 3.128 3.128 3.128) 5.417 13.040 ( 3.128 3.128 3.128) 5.417 13.621 ( 6.549 6.549 6.549) 11.344 13.621 ( 6.549 6.549 6.549) 11.344 13.665 ( 11.698 11.698 11.698) 20.262 13.772 ( 4.972 4.972 4.972) 8.611 13.772 ( 4.972 4.972 4.972) 8.611 14.214 ( 4.319 4.319 4.319) 7.481 14.246 ( 3.775 3.775 3.775) 6.538 14.246 ( 3.775 3.775 3.775) 6.538 16.734 ( -11.052 -11.052 -11.052) 19.143 26.867 ( 0.502 0.502 0.502) 0.870 26.886 ( 0.659 0.659 0.659) 1.142 26.886 ( 0.659 0.659 0.659) 1.142 27.084 ( -1.005 -1.005 -1.005) 1.740 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.960 ( 27.300 18.653 20.849) 39.088 4.093 ( 35.779 18.058 17.176) 43.603 6.029 ( -13.750 0.456 7.243) 15.548 6.367 ( 11.106 -3.122 -8.880) 14.559 6.540 ( 14.958 -4.748 -6.421) 16.956 7.046 ( 13.512 27.016 25.753) 39.695 7.258 ( 2.779 22.151 27.320) 35.281 8.005 ( 8.673 7.388 -19.345) 22.450 8.118 ( 9.917 -19.065 2.376) 21.621 8.906 ( -2.724 -1.560 1.480) 3.470 9.084 ( -5.958 -7.430 -14.998) 17.766 9.121 ( -7.170 -15.368 -9.796) 19.584 9.730 ( -18.198 -5.550 -8.729) 20.932 10.134 ( -6.421 -9.288 7.885) 13.772 10.279 ( -0.244 4.957 -11.578) 12.597 11.082 ( -17.056 -7.278 -2.199) 18.674 11.244 ( -4.678 -13.280 -14.863) 20.473 11.610 ( -14.376 0.863 2.293) 14.584 12.220 ( 1.369 4.022 -14.904) 15.498 12.306 ( 7.280 -17.567 -0.402) 19.020 12.762 ( -6.261 6.815 6.405) 11.255 12.932 ( -5.945 7.120 9.343) 13.165 13.328 ( 13.963 5.686 1.802) 15.184 13.669 ( 2.282 10.286 6.941) 12.617 13.772 ( -0.497 10.420 4.341) 11.298 13.795 ( 7.315 2.619 8.918) 11.828 13.875 ( 5.834 8.761 7.926) 13.176 13.943 ( 6.059 1.920 13.906) 15.289 14.256 ( 2.559 6.589 1.376) 7.201 14.336 ( 6.032 1.843 0.689) 6.345 14.461 ( 15.303 -1.182 -0.866) 15.373 16.436 ( -17.751 -9.227 -9.399) 22.104 26.875 ( 0.367 0.770 0.731) 1.123 26.891 ( 0.185 0.888 0.893) 1.273 26.914 ( 1.631 0.212 0.241) 1.663 27.059 ( -1.412 -0.760 -0.756) 1.773 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.526 ( 26.778 12.111 16.694) 33.800 4.830 ( 32.346 12.974 14.193) 37.630 5.715 ( -13.916 5.985 10.575) 18.474 6.503 ( -29.767 15.632 16.090) 37.274 6.669 ( 17.038 -9.218 -9.546) 21.596 6.911 ( 12.974 -7.096 -15.029) 21.085 7.863 ( -0.566 -5.588 -0.128) 5.618 8.081 ( 6.774 8.604 -12.514) 16.629 8.102 ( 10.889 -6.092 5.910) 13.807 8.899 ( -5.620 -4.173 -12.792) 14.582 9.039 ( 0.890 -11.386 -8.301) 14.119 9.190 ( 15.697 3.185 5.933) 17.080 9.419 ( -10.047 -12.278 -6.336) 17.083 9.992 ( -8.224 7.274 8.362) 13.801 10.251 ( -1.724 7.508 -2.746) 8.179 10.654 ( -23.038 -0.361 7.859) 24.344 11.192 ( -0.298 -16.273 -15.033) 22.156 11.358 ( -8.791 -11.769 -11.167) 18.452 12.286 ( 5.150 1.719 -6.544) 8.503 12.464 ( 6.102 -9.561 -1.055) 11.391 12.623 ( -5.981 9.123 6.734) 12.820 12.800 ( -6.778 4.774 8.829) 12.112 13.573 ( 9.410 13.862 2.838) 16.993 13.721 ( 2.758 10.688 7.994) 13.629 13.753 ( -1.011 11.123 3.654) 11.752 13.911 ( 2.849 3.628 8.904) 10.028 13.927 ( -0.444 3.328 13.186) 13.607 13.975 ( -0.392 1.929 15.110) 15.237 14.343 ( 4.852 4.953 0.238) 6.937 14.428 ( 2.222 2.919 -0.667) 3.729 14.908 ( 26.332 -3.716 -4.910) 27.043 16.007 ( -23.639 -7.183 -7.774) 25.900 26.883 ( 0.361 0.888 0.834) 1.271 26.893 ( -0.037 0.927 0.929) 1.313 26.950 ( 1.852 0.016 0.054) 1.853 27.026 ( -1.710 -0.482 -0.467) 1.837 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.013 ( -17.019 6.764 13.601) 22.812 5.013 ( 17.019 6.764 13.601) 22.812 5.850 ( -29.047 15.731 14.486) 36.070 5.850 ( 29.047 15.731 14.486) 36.070 6.988 ( -9.593 -10.484 -12.589) 18.985 6.988 ( 9.593 -10.484 -12.589) 18.985 7.834 ( -9.228 -12.613 -16.897) 23.017 7.834 ( 9.228 -12.613 -16.897) 23.017 8.670 ( -19.161 3.325 2.548) 19.614 8.670 ( 19.161 3.325 2.548) 19.614 9.137 ( -8.643 -9.893 -7.460) 15.107 9.137 ( 8.643 -9.893 -7.460) 15.107 9.692 ( -21.472 11.433 6.983) 25.309 9.692 ( 21.472 11.433 6.983) 25.309 10.296 ( -8.706 2.386 6.332) 11.026 10.296 ( 8.706 2.386 6.332) 11.026 11.231 ( -3.972 -16.108 -15.080) 22.420 11.231 ( 3.972 -16.108 -15.080) 22.420 12.420 ( -7.113 1.519 -0.946) 7.335 12.420 ( 7.113 1.519 -0.946) 7.335 12.658 ( -6.617 2.319 6.339) 9.452 12.658 ( 6.617 2.319 6.339) 9.452 13.701 ( -3.364 18.665 0.253) 18.967 13.701 ( 3.364 18.665 0.253) 18.967 13.826 ( -5.996 3.345 14.039) 15.628 13.826 ( 5.996 3.345 14.039) 15.628 13.967 ( -1.140 0.970 12.226) 12.318 13.967 ( 1.140 0.970 12.226) 12.318 14.424 ( -2.448 3.907 -0.247) 4.617 14.424 ( 2.448 3.907 -0.247) 4.617 15.475 ( -27.399 -5.385 -6.448) 28.658 15.475 ( 27.399 -5.385 -6.448) 28.658 26.889 ( -0.247 0.934 0.905) 1.324 26.889 ( 0.247 0.934 0.905) 1.324 26.989 ( -1.867 -0.214 -0.185) 1.888 26.989 ( 1.867 -0.214 -0.185) 1.888 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.458 ( 22.878 27.474 12.196) 37.775 4.533 ( 28.372 25.179 12.121) 39.823 6.145 ( -10.376 10.005 -1.042) 14.451 6.298 ( 15.112 -8.818 -6.524) 18.673 6.474 ( 2.055 4.742 -6.934) 8.648 7.389 ( -10.903 -5.779 12.176) 17.336 7.520 ( -7.858 -13.132 8.289) 17.404 7.855 ( 24.521 25.059 22.530) 41.675 8.150 ( -0.528 -2.365 -25.347) 25.462 8.789 ( -8.183 -10.248 -4.914) 14.004 8.921 ( -7.269 -5.984 -12.657) 15.775 9.041 ( 7.794 9.676 4.196) 13.114 9.463 ( -16.315 -16.583 -2.793) 23.430 10.113 ( -2.116 4.366 3.170) 5.795 10.308 ( 7.104 -1.842 -10.380) 12.713 10.944 ( -12.608 -4.855 -15.175) 20.318 11.010 ( -4.786 -10.117 -16.925) 20.291 11.609 ( -10.280 -6.012 18.788) 22.245 11.892 ( -7.446 -12.484 -2.376) 14.729 12.418 ( 6.930 8.711 -16.159) 19.622 12.724 ( -3.964 -4.573 25.047) 25.767 13.203 ( 4.504 8.756 9.758) 13.862 13.408 ( 11.109 5.770 5.233) 13.567 13.780 ( 2.706 1.387 14.567) 14.881 13.853 ( 5.630 2.238 5.000) 7.855 13.918 ( 3.458 7.981 3.399) 9.339 14.055 ( 7.211 7.054 8.387) 13.119 14.145 ( 3.729 13.639 -0.292) 14.143 14.368 ( 11.239 -0.416 -0.797) 11.275 14.402 ( 4.796 3.505 1.186) 6.057 14.449 ( 1.696 6.659 -1.398) 7.013 16.182 ( -15.321 -15.485 -8.954) 23.552 26.889 ( 0.626 0.605 0.981) 1.312 26.913 ( 0.764 0.725 0.505) 1.168 26.921 ( 0.787 0.842 0.439) 1.234 27.039 ( -1.101 -1.097 -0.514) 1.637 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.904 ( 20.813 23.851 8.507) 32.779 5.160 ( 26.955 18.816 7.229) 33.658 5.917 ( -7.634 13.082 3.238) 15.489 6.571 ( 11.098 -0.692 -6.699) 12.981 6.692 ( 10.440 -5.532 -7.828) 14.173 6.830 ( -25.721 7.161 4.955) 27.155 7.462 ( -6.299 -23.971 -4.584) 25.205 7.874 ( -14.070 -15.432 -21.342) 29.860 8.378 ( 14.903 7.996 8.185) 18.789 8.733 ( -0.281 -11.304 -6.736) 13.162 8.776 ( -5.405 -10.559 -10.440) 15.802 9.116 ( -15.899 -15.776 -2.102) 22.496 9.427 ( 29.157 20.012 20.713) 40.984 10.163 ( 5.635 8.545 -3.160) 10.712 10.396 ( -0.016 5.341 -10.372) 11.666 10.668 ( -16.132 1.257 -5.016) 16.941 10.930 ( -2.502 -9.577 -19.054) 21.471 11.211 ( -19.384 -0.211 -0.188) 19.386 11.968 ( 9.273 -22.419 12.123) 27.121 12.417 ( -7.997 -8.700 14.188) 18.464 12.764 ( 8.448 13.605 4.866) 16.737 13.140 ( -6.865 19.531 8.057) 22.215 13.670 ( 10.088 -1.622 13.985) 17.320 13.807 ( 0.493 -1.144 15.602) 15.651 13.952 ( 3.351 8.186 1.504) 8.972 13.981 ( 2.680 6.432 4.124) 8.097 14.114 ( 0.291 10.786 8.046) 13.460 14.184 ( -0.313 14.963 -0.542) 14.976 14.444 ( 2.210 5.077 -0.513) 5.561 14.485 ( 2.617 2.119 -0.296) 3.381 14.798 ( 24.144 -6.888 -6.385) 25.906 15.804 ( -21.151 -12.564 -8.512) 26.032 26.901 ( 0.548 0.885 0.947) 1.407 26.916 ( -0.104 1.290 0.667) 1.456 26.950 ( 1.600 -0.102 0.285) 1.628 27.013 ( -1.389 -0.744 -0.229) 1.592 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.282 ( -13.421 18.903 5.481) 23.822 5.282 ( 13.421 18.903 5.481) 23.822 6.160 ( -28.968 14.029 7.382) 33.022 6.160 ( 28.968 14.029 7.382) 33.022 6.807 ( -8.586 -6.951 -7.585) 13.400 6.807 ( 8.586 -6.951 -7.585) 13.400 7.529 ( -15.145 -17.386 -17.312) 28.833 7.529 ( 15.145 -17.386 -17.312) 28.833 8.623 ( -8.261 -7.327 -3.141) 11.480 8.623 ( 8.261 -7.327 -3.141) 11.480 8.839 ( -9.645 -15.351 -3.750) 18.514 8.839 ( 9.645 -15.351 -3.750) 18.514 10.081 ( -28.238 23.296 18.499) 41.016 10.081 ( 28.238 23.296 18.499) 41.016 10.352 ( -6.321 3.455 -8.760) 11.342 10.352 ( 6.321 3.455 -8.760) 11.342 10.961 ( -5.976 -10.008 -19.399) 22.632 10.961 ( 5.976 -10.008 -19.399) 22.632 12.196 ( -11.900 -17.030 19.688) 28.622 12.196 ( 11.900 -17.030 19.688) 28.622 12.964 ( -9.697 19.571 3.712) 22.154 12.964 ( 9.697 19.571 3.712) 22.154 13.793 ( -2.478 -2.709 17.037) 17.428 13.793 ( 2.478 -2.709 17.037) 17.428 14.002 ( -0.973 7.247 3.081) 7.935 14.002 ( 0.973 7.247 3.081) 7.935 14.139 ( -2.627 15.308 1.952) 15.654 14.139 ( 2.627 15.308 1.952) 15.654 14.494 ( -1.609 2.396 -0.122) 2.889 14.494 ( 1.609 2.396 -0.122) 2.889 15.321 ( -25.217 -9.640 -8.002) 28.158 15.321 ( 25.217 -9.640 -8.002) 28.158 26.911 ( -0.368 1.119 0.837) 1.445 26.911 ( 0.368 1.119 0.837) 1.445 26.983 ( -1.576 -0.406 0.048) 1.628 26.983 ( 1.576 -0.406 0.048) 1.628 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.980 ( 26.145 23.470 4.343) 35.401 5.150 ( 16.725 30.461 7.229) 35.495 6.033 ( 19.449 -12.000 -1.685) 22.915 6.450 ( -11.139 16.522 -5.490) 20.668 6.652 ( -4.544 7.760 -3.926) 9.812 6.812 ( 7.727 -30.539 6.901) 32.249 7.533 ( -24.680 -1.719 -2.057) 24.825 7.756 ( -11.198 -18.112 -19.159) 28.644 8.433 ( 6.162 14.002 3.859) 15.777 8.637 ( -9.821 -4.783 -2.990) 11.325 8.851 ( -9.856 0.755 -10.413) 14.358 9.147 ( -13.928 -12.046 -1.617) 18.485 9.422 ( 15.784 24.811 17.188) 34.061 10.215 ( 11.175 -6.063 -3.866) 13.289 10.236 ( 3.366 5.927 -2.025) 7.110 10.768 ( 2.655 -13.956 -11.601) 18.341 10.910 ( -12.070 0.448 -20.414) 23.719 11.247 ( 1.075 -19.583 -1.468) 19.668 11.945 ( -21.769 10.239 13.569) 27.619 12.421 ( -9.602 -8.707 14.748) 19.634 12.774 ( 14.115 9.759 3.005) 17.421 13.180 ( 19.693 -6.670 6.744) 21.858 13.589 ( -0.330 7.641 16.901) 18.551 13.762 ( 0.248 -2.259 18.479) 18.618 13.949 ( 10.504 6.615 2.647) 12.693 14.065 ( 5.972 5.462 0.084) 8.093 14.167 ( 9.540 3.184 1.443) 10.160 14.274 ( 13.745 -4.924 -0.676) 14.617 14.357 ( 0.776 5.138 1.720) 5.473 14.442 ( 2.777 1.220 1.802) 3.528 14.793 ( -6.076 23.194 -4.891) 24.471 15.799 ( -12.489 -21.458 -8.086) 26.111 26.901 ( 0.896 0.539 0.971) 1.427 26.916 ( 1.273 -0.107 0.686) 1.450 26.950 ( -0.095 1.603 0.251) 1.625 27.014 ( -0.745 -1.378 -0.240) 1.585 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.465 ( 17.214 28.765 0.679) 33.529 5.582 ( 25.209 20.893 1.375) 32.770 6.230 ( -7.709 16.388 -2.416) 18.271 6.471 ( 20.046 -11.311 -6.372) 23.882 6.618 ( 1.724 1.902 -3.645) 4.458 6.911 ( 0.642 -24.020 1.244) 24.061 7.003 ( -25.005 2.401 -3.325) 25.340 7.482 ( -15.740 -20.603 -18.221) 31.689 8.411 ( -1.406 -1.952 -1.973) 3.111 8.522 ( -2.653 -8.122 -5.357) 10.085 8.630 ( -10.698 -3.221 -7.283) 13.337 8.816 ( -15.650 -12.132 -2.146) 19.918 9.945 ( 29.922 26.198 26.920) 48.025 10.335 ( 6.676 8.496 -13.189) 17.050 10.445 ( 8.967 -0.494 -13.802) 16.467 10.688 ( -9.601 2.126 -20.885) 23.085 10.766 ( -1.688 -6.705 -21.333) 22.425 11.340 ( -7.878 -0.259 25.669) 26.852 11.507 ( -5.220 -10.587 8.050) 14.288 12.147 ( -16.013 -16.049 25.225) 33.916 13.085 ( 14.394 15.425 6.540) 22.088 13.444 ( 1.966 6.953 18.021) 19.415 13.605 ( 4.646 -2.143 15.820) 16.626 13.755 ( -1.033 -3.349 19.110) 19.429 14.120 ( 5.284 8.639 -0.158) 10.128 14.149 ( 2.618 9.269 -1.731) 9.786 14.331 ( 6.302 6.802 3.553) 9.930 14.378 ( 2.099 3.854 -2.513) 5.057 14.485 ( 2.704 -2.934 0.358) 4.006 14.630 ( 12.870 -1.626 -6.316) 14.428 14.670 ( -0.026 11.765 -4.223) 12.500 15.488 ( -17.637 -17.949 -8.751) 26.642 26.919 ( 0.829 0.810 0.892) 1.462 26.941 ( 0.621 0.504 0.478) 0.932 26.948 ( 0.389 0.512 0.534) 0.836 26.995 ( -1.025 -1.012 0.037) 1.441 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.759 ( -9.585 26.117 -1.268) 27.849 5.759 ( 9.585 26.117 -1.268) 27.849 6.407 ( -24.676 8.349 -0.662) 26.058 6.407 ( 24.676 8.349 -0.662) 26.058 6.690 ( -1.139 -4.437 -2.459) 5.199 6.690 ( 1.139 -4.437 -2.459) 5.199 7.115 ( -18.010 -21.666 -13.650) 31.306 7.115 ( 18.010 -21.666 -13.650) 31.306 8.456 ( -5.463 -6.382 -5.192) 9.876 8.456 ( 5.463 -6.382 -5.192) 9.876 8.565 ( -7.638 -10.807 -3.241) 13.625 8.565 ( 7.638 -10.807 -3.241) 13.625 10.422 ( -8.032 5.392 -11.010) 14.656 10.422 ( 8.032 5.392 -11.010) 14.656 10.536 ( -2.919 11.244 -4.506) 12.460 10.536 ( 2.919 11.244 -4.506) 12.460 10.875 ( -19.068 7.692 -0.741) 20.575 10.875 ( 19.068 7.692 -0.741) 20.575 11.787 ( -17.993 -22.224 24.530) 37.674 11.787 ( 17.993 -22.224 24.530) 37.674 13.336 ( -9.523 15.151 13.913) 22.667 13.336 ( 9.523 15.151 13.913) 22.667 13.711 ( -3.594 -5.061 19.351) 20.322 13.711 ( 3.594 -5.061 19.351) 20.322 14.173 ( -0.579 9.523 -1.598) 9.674 14.173 ( 0.579 9.523 -1.598) 9.674 14.414 ( -1.302 7.038 -1.765) 7.371 14.414 ( 1.302 7.038 -1.765) 7.371 14.536 ( -4.531 5.337 -0.448) 7.015 14.536 ( 4.531 5.337 -0.448) 7.015 15.080 ( -21.433 -13.461 -8.776) 26.788 15.080 ( 21.433 -13.461 -8.776) 26.788 26.934 ( -0.617 1.100 0.720) 1.452 26.934 ( 0.617 1.100 0.720) 1.452 26.972 ( -1.245 -0.661 0.304) 1.442 26.972 ( 1.245 -0.661 0.304) 1.442 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.393 ( 22.419 -12.656 -0.777) 25.757 5.393 ( 22.419 12.656 -0.777) 25.757 6.138 ( 13.084 -27.299 8.889) 31.551 6.138 ( 13.084 27.299 8.889) 31.551 6.738 ( -10.895 -6.827 -5.723) 14.074 6.738 ( -10.895 6.827 -5.723) 14.074 7.495 ( -16.436 -3.196 -13.772) 21.680 7.495 ( -16.436 3.196 -13.772) 21.680 8.570 ( -9.263 -2.722 -2.416) 9.952 8.570 ( -9.263 2.722 -2.416) 9.952 8.949 ( -12.828 -7.458 -6.557) 16.223 8.949 ( -12.828 7.458 -6.557) 16.223 9.948 ( 18.244 -21.154 18.739) 33.638 9.948 ( 18.244 21.154 18.739) 33.638 10.434 ( 7.399 -14.092 -7.803) 17.726 10.434 ( 7.399 14.092 -7.803) 17.726 10.980 ( -9.090 -6.857 -20.304) 23.279 10.980 ( -9.090 6.857 -20.304) 23.279 12.189 ( -16.654 -12.391 19.654) 28.586 12.189 ( -16.654 12.391 19.654) 28.586 12.997 ( 19.718 -10.516 2.565) 22.493 12.997 ( 19.718 10.516 2.565) 22.493 13.700 ( -0.476 -3.818 19.206) 19.588 13.700 ( -0.476 3.818 19.206) 19.588 14.086 ( 12.102 -4.994 2.785) 13.385 14.086 ( 12.102 4.994 2.785) 13.385 14.194 ( 8.568 -0.993 -2.514) 8.984 14.194 ( 8.568 0.993 -2.514) 8.984 14.434 ( 1.500 -2.141 2.908) 3.910 14.434 ( 1.500 2.141 2.908) 3.910 15.310 ( -9.544 -25.332 -7.042) 27.971 15.310 ( -9.544 25.332 -7.042) 27.971 26.911 ( 1.112 -0.373 0.862) 1.456 26.911 ( 1.112 0.373 0.862) 1.456 26.983 ( -0.399 -1.567 0.022) 1.617 26.983 ( -0.399 1.567 0.022) 1.617 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.886 ( 23.608 -2.898 -5.662) 24.450 5.886 ( 23.608 2.898 -5.662) 24.450 6.377 ( 8.306 -13.108 1.498) 15.590 6.377 ( 8.306 13.108 1.498) 15.590 6.561 ( -4.360 -8.756 -2.280) 10.044 6.561 ( -4.360 8.756 -2.280) 10.044 7.137 ( -18.514 -10.582 -11.367) 24.165 7.137 ( -18.514 10.582 -11.367) 24.165 8.406 ( -4.777 -2.678 -4.512) 7.096 8.406 ( -4.777 2.678 -4.512) 7.096 8.644 ( -14.656 -4.449 -4.442) 15.948 8.644 ( -14.656 4.449 -4.442) 15.948 10.321 ( 14.370 -9.323 -3.131) 17.413 10.321 ( 14.370 9.323 -3.131) 17.413 10.591 ( 4.170 -10.366 -11.325) 15.909 10.591 ( 4.170 10.366 -11.325) 15.909 10.910 ( 7.119 -20.523 -2.332) 21.847 10.910 ( 7.119 20.523 -2.332) 21.847 11.784 ( -22.253 -18.448 24.931) 38.172 11.784 ( -22.253 18.448 24.931) 38.172 13.359 ( 14.262 -10.528 13.251) 22.132 13.359 ( 14.262 10.528 13.251) 22.132 13.671 ( -2.635 -4.786 19.894) 20.630 13.671 ( -2.635 4.786 19.894) 20.630 14.289 ( 5.627 -6.715 -2.131) 9.017 14.289 ( 5.627 6.715 -2.131) 9.017 14.340 ( 5.483 -8.831 -1.197) 10.463 14.340 ( 5.483 8.831 -1.197) 10.463 14.514 ( 8.450 -5.760 -0.983) 10.274 14.514 ( 8.450 5.760 -0.983) 10.274 15.078 ( -12.922 -21.069 -8.023) 25.985 15.078 ( -12.922 21.069 -8.023) 25.985 26.934 ( 1.111 -0.606 0.733) 1.463 26.934 ( 1.111 0.606 0.733) 1.463 26.972 ( -0.673 -1.232 0.291) 1.433 26.972 ( -0.673 1.232 0.291) 1.433 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.283 ( -9.814 -20.650 -4.993) 23.402 6.283 ( 3.904 -20.153 -4.993) 21.126 6.283 ( -3.904 20.153 -4.993) 21.126 6.283 ( 9.814 20.650 -4.993) 23.402 6.750 ( -17.426 -11.269 -4.863) 21.315 6.750 ( 17.050 -11.125 -4.863) 20.931 6.750 ( -17.050 11.125 -4.863) 20.931 6.750 ( 17.426 11.269 -4.863) 21.315 8.417 ( -6.149 -2.884 -4.688) 8.253 8.417 ( -3.783 1.562 -4.688) 6.223 8.417 ( 3.783 -1.562 -4.688) 6.223 8.417 ( 6.149 2.884 -4.688) 8.253 10.529 ( -6.415 -4.755 -20.559) 22.055 10.529 ( 0.263 -3.512 -20.559) 20.858 10.529 ( -0.263 3.512 -20.559) 20.858 10.529 ( 6.415 4.755 -20.559) 22.055 11.294 ( -23.966 -24.828 24.247) 42.175 11.294 ( 22.965 -24.591 24.247) 41.473 11.294 ( -22.965 24.591 24.247) 41.473 11.294 ( 23.966 24.828 24.247) 42.175 13.576 ( -6.604 -8.377 19.155) 21.925 13.576 ( 4.759 -8.058 19.155) 21.318 13.576 ( -4.759 8.058 19.155) 21.318 13.576 ( 6.604 8.377 19.155) 21.925 14.362 ( -1.812 -7.504 -1.418) 7.849 14.362 ( 1.751 -7.500 -1.418) 7.831 14.362 ( -1.751 7.500 -1.418) 7.831 14.362 ( 1.812 7.504 -1.418) 7.849 14.784 ( -15.009 -14.480 -6.779) 21.929 14.784 ( 14.695 -14.399 -6.779) 21.662 14.784 ( -14.695 14.399 -6.779) 21.662 14.784 ( 15.009 14.480 -6.779) 21.929 26.955 ( -0.929 -0.920 0.539) 1.414 26.955 ( 0.856 -0.902 0.539) 1.355 26.955 ( -0.856 0.902 0.539) 1.355 26.955 ( 0.929 0.920 0.539) 1.414 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.831 ( 19.773 19.773 19.773) 34.247 4.831 ( 19.773 19.773 19.773) 34.247 6.222 ( 1.593 1.593 1.593) 2.759 6.222 ( 1.593 1.593 1.593) 2.759 6.365 ( 0.589 0.589 0.589) 1.020 7.496 ( -8.253 -8.253 -8.253) 14.295 7.559 ( -12.928 -12.928 -12.928) 22.393 7.559 ( -12.928 -12.928 -12.928) 22.393 8.275 ( 11.683 11.683 11.683) 20.235 8.677 ( -7.679 -7.679 -7.679) 13.301 8.677 ( -7.679 -7.679 -7.679) 13.301 9.277 ( -6.844 -6.844 -6.844) 11.855 9.351 ( 18.623 18.623 18.623) 32.257 10.143 ( -2.072 -2.072 -2.072) 3.589 10.143 ( -2.072 -2.072 -2.072) 3.589 10.688 ( -11.342 -11.342 -11.342) 19.645 10.688 ( -11.342 -11.342 -11.342) 19.645 11.995 ( 0.764 0.764 0.764) 1.323 11.995 ( 0.764 0.764 0.764) 1.323 12.011 ( 4.888 4.888 4.888) 8.466 13.190 ( 9.478 9.478 9.478) 16.416 13.425 ( 7.758 7.758 7.758) 13.437 13.425 ( 7.758 7.758 7.758) 13.437 13.934 ( 3.850 3.850 3.850) 6.668 13.934 ( 3.850 3.850 3.850) 6.668 14.097 ( 4.399 4.399 4.399) 7.619 14.097 ( 4.399 4.399 4.399) 7.619 14.266 ( 7.010 7.010 7.010) 12.141 14.408 ( 1.656 1.656 1.656) 2.868 14.408 ( 1.656 1.656 1.656) 2.868 14.440 ( 2.921 2.921 2.921) 5.059 15.941 ( -14.548 -14.548 -14.548) 25.198 26.908 ( 0.799 0.799 0.799) 1.385 26.929 ( 0.694 0.694 0.694) 1.202 26.929 ( 0.694 0.694 0.694) 1.202 27.026 ( -0.790 -0.790 -0.790) 1.369 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.184 ( 17.217 15.139 18.018) 29.159 5.350 ( 23.293 12.276 11.341) 28.668 6.080 ( -4.922 5.983 11.972) 14.260 6.418 ( 11.504 1.903 -7.801) 14.029 6.546 ( 12.243 -5.576 -3.880) 14.001 6.925 ( -30.524 3.247 1.719) 30.745 7.335 ( -13.050 -20.506 -7.841) 25.540 7.413 ( -9.621 -9.787 -21.792) 25.754 8.415 ( 2.721 -4.551 -4.859) 7.192 8.534 ( -5.416 -6.754 -10.508) 13.615 8.598 ( 1.068 -12.673 -7.456) 14.742 8.985 ( -14.385 -12.221 -10.990) 21.841 9.969 ( 31.042 31.497 29.344) 53.073 10.092 ( -0.292 -5.023 -3.019) 5.868 10.160 ( 1.045 -4.755 -8.097) 9.448 10.481 ( -6.230 -13.520 -9.794) 17.819 10.559 ( -2.453 -13.627 -15.514) 20.794 11.454 ( -29.166 18.923 19.559) 39.891 12.277 ( 14.501 3.357 0.495) 14.893 12.363 ( 14.293 -0.939 1.763) 14.431 13.172 ( -5.143 17.215 14.840) 23.303 13.290 ( -8.752 12.982 16.574) 22.800 13.850 ( 15.168 5.806 2.551) 16.441 13.981 ( 1.698 3.773 5.210) 6.653 14.018 ( 4.057 3.055 4.012) 6.472 14.117 ( 2.024 4.157 4.830) 6.686 14.188 ( 0.352 3.675 3.978) 5.427 14.314 ( -3.182 4.958 9.077) 10.821 14.432 ( 4.613 4.622 -0.439) 6.545 14.489 ( 2.290 2.551 0.939) 3.554 14.662 ( 18.558 -7.452 -6.036) 20.889 15.581 ( -20.212 -13.146 -13.226) 27.500 26.922 ( 0.529 0.969 0.961) 1.464 26.933 ( 0.041 0.957 0.950) 1.349 26.955 ( 1.354 0.184 0.197) 1.380 27.007 ( -1.064 -0.444 -0.440) 1.234 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.491 ( -9.867 10.231 14.349) 20.197 5.491 ( 9.867 10.231 14.349) 20.197 6.307 ( -26.377 7.093 6.540) 28.086 6.307 ( 26.377 7.093 6.540) 28.086 6.649 ( -6.388 -2.543 -7.034) 9.836 6.649 ( 6.388 -2.543 -7.034) 9.836 7.212 ( -5.476 -13.811 -13.466) 20.051 7.212 ( 5.476 -13.811 -13.466) 20.051 8.447 ( -2.482 -8.693 -10.927) 14.182 8.447 ( 2.482 -8.693 -10.927) 14.182 8.730 ( -10.019 -13.328 -9.017) 18.955 8.730 ( 10.019 -13.328 -9.017) 18.955 10.116 ( -2.038 -3.314 -7.149) 8.140 10.116 ( 2.038 -3.314 -7.149) 8.140 10.389 ( -5.309 -5.139 -3.604) 8.221 10.389 ( 5.309 -5.139 -3.604) 8.221 10.825 ( -29.430 14.874 15.879) 36.599 10.825 ( 29.430 14.874 15.879) 36.599 12.497 ( -3.573 3.743 3.101) 6.033 12.497 ( 3.573 3.743 3.101) 6.033 13.131 ( -3.959 14.790 16.295) 22.359 13.131 ( 3.959 14.790 16.295) 22.359 13.982 ( -1.572 7.089 2.603) 7.713 13.982 ( 1.572 7.089 2.603) 7.713 14.138 ( -3.049 -1.923 7.325) 8.164 14.138 ( 3.049 -1.923 7.325) 8.164 14.211 ( -5.552 9.219 5.888) 12.267 14.211 ( 5.552 9.219 5.888) 12.267 14.500 ( -1.491 2.972 0.776) 3.414 14.500 ( 1.491 2.972 0.776) 3.414 15.120 ( -23.658 -11.293 -11.236) 28.522 15.120 ( 23.658 -11.293 -11.236) 28.522 26.930 ( -0.272 0.998 0.988) 1.431 26.930 ( 0.272 0.998 0.988) 1.431 26.982 ( -1.282 -0.113 -0.102) 1.291 26.982 ( 1.282 -0.113 -0.102) 1.291 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.558 ( 14.836 18.820 8.723) 25.503 5.651 ( 17.779 16.108 5.281) 24.565 6.252 ( -3.740 9.287 4.020) 10.789 6.386 ( 12.497 -4.894 -2.091) 13.583 6.545 ( 3.738 4.806 -2.873) 6.732 6.876 ( -8.849 -16.947 -3.585) 19.451 6.962 ( -17.110 -6.246 -3.017) 18.462 7.163 ( -10.463 -12.828 -11.038) 19.896 8.300 ( -4.399 -5.441 -7.900) 10.553 8.376 ( -3.303 -8.337 -8.569) 12.403 8.422 ( -8.610 -2.008 -12.216) 15.079 8.703 ( -14.585 -13.542 -9.234) 21.941 10.030 ( -1.309 -0.840 -11.111) 11.219 10.075 ( -0.097 -3.079 -14.814) 15.131 10.268 ( -6.874 -6.579 -15.352) 18.062 10.310 ( -7.750 -6.816 -18.091) 20.828 10.686 ( 32.229 32.504 30.508) 55.009 11.899 ( -6.825 5.532 24.713) 26.228 11.910 ( 5.547 -6.894 27.688) 29.067 12.540 ( -0.274 -0.243 6.973) 6.982 13.298 ( 8.925 9.066 17.919) 21.976 13.744 ( 6.223 8.352 9.487) 14.089 13.843 ( 6.685 3.779 6.250) 9.901 14.036 ( 0.694 -0.190 7.387) 7.422 14.101 ( 2.979 7.574 -1.556) 8.286 14.155 ( 0.620 2.588 3.054) 4.051 14.303 ( 5.009 1.562 -4.568) 6.957 14.432 ( 1.105 5.719 5.075) 7.725 14.486 ( 4.700 -4.305 -0.206) 6.376 14.533 ( 5.420 0.929 -1.238) 5.637 14.583 ( 0.011 7.571 -3.369) 8.286 15.258 ( -17.945 -17.906 -13.562) 28.750 26.939 ( 0.696 0.692 0.992) 1.395 26.952 ( 0.557 0.535 0.600) 0.978 26.959 ( 0.486 0.508 0.460) 0.840 26.995 ( -0.708 -0.705 -0.101) 1.005 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.794 ( -6.580 18.204 4.864) 19.958 5.794 ( 6.580 18.204 4.864) 19.958 6.384 ( -16.055 -1.714 -2.493) 16.338 6.384 ( 16.055 -1.714 -2.493) 16.338 6.643 ( -1.706 2.168 -1.105) 2.972 6.643 ( 1.706 2.168 -1.105) 2.972 6.928 ( -9.484 -12.920 -4.353) 16.608 6.928 ( 9.484 -12.920 -4.353) 16.608 8.278 ( -3.077 -5.849 -10.859) 12.712 8.278 ( 3.077 -5.849 -10.859) 12.712 8.450 ( -8.704 -12.607 -8.692) 17.614 8.450 ( 8.704 -12.607 -8.692) 17.614 10.053 ( -2.474 -1.193 -16.302) 16.532 10.053 ( 2.474 -1.193 -16.302) 16.532 10.205 ( -2.060 -8.446 -18.418) 20.367 10.205 ( 2.060 -8.446 -18.418) 20.367 11.342 ( -30.079 28.260 30.631) 51.397 11.342 ( 30.079 28.260 30.631) 51.397 12.332 ( -17.321 -16.363 24.653) 34.286 12.332 ( 17.321 -16.363 24.653) 34.286 13.559 ( -13.636 21.947 7.355) 26.865 13.559 ( 13.636 21.947 7.355) 26.865 14.021 ( -3.038 -2.517 9.910) 10.666 14.021 ( 3.038 -2.517 9.910) 10.666 14.149 ( -1.443 4.249 -0.100) 4.489 14.149 ( 1.443 4.249 -0.100) 4.489 14.395 ( -4.427 5.243 0.150) 6.864 14.395 ( 4.427 5.243 0.150) 6.864 14.541 ( -2.332 1.635 1.048) 3.035 14.541 ( 2.332 1.635 1.048) 3.035 14.860 ( -19.428 -12.949 -12.102) 26.298 14.860 ( 19.428 -12.949 -12.102) 26.298 26.950 ( -0.383 0.914 0.801) 1.274 26.950 ( 0.383 0.914 0.801) 1.274 26.978 ( -0.959 -0.366 0.230) 1.051 26.978 ( 0.959 -0.366 0.230) 1.051 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.838 ( 18.058 -4.528 1.554) 18.681 5.838 ( 18.058 4.528 1.554) 18.681 6.372 ( -3.349 -7.640 -2.317) 8.658 6.372 ( -3.349 7.640 -2.317) 8.658 6.575 ( 2.735 -5.493 3.672) 7.151 6.575 ( 2.735 5.493 3.672) 7.151 6.959 ( -11.519 -5.935 -5.686) 14.151 6.959 ( -11.519 5.935 -5.686) 14.151 8.259 ( -5.662 -2.183 -9.376) 11.169 8.259 ( -5.662 2.183 -9.376) 11.169 8.480 ( -13.415 -7.249 -11.078) 18.847 8.480 ( -13.415 7.249 -11.078) 18.847 10.035 ( -0.580 -0.988 -14.817) 14.861 10.035 ( -0.580 0.988 -14.817) 14.861 10.215 ( -8.479 -1.458 -19.035) 20.889 10.215 ( -8.479 1.458 -19.035) 20.889 11.344 ( 28.080 -30.086 30.265) 51.084 11.344 ( 28.080 30.086 30.265) 51.084 12.329 ( -16.209 -17.406 24.697) 34.288 12.329 ( -16.209 17.406 24.697) 34.288 13.566 ( 21.507 -13.784 6.676) 26.403 13.566 ( 21.507 13.784 6.676) 26.403 13.996 ( -1.066 -3.648 10.794) 11.444 13.996 ( -1.066 3.648 10.794) 11.444 14.225 ( 3.015 -3.749 -3.355) 5.865 14.225 ( 3.015 3.749 -3.355) 5.865 14.346 ( 3.941 -9.103 2.060) 10.131 14.346 ( 3.941 9.103 2.060) 10.131 14.525 ( 2.392 -2.404 1.852) 3.864 14.525 ( 2.392 2.404 1.852) 3.864 14.870 ( -12.399 -18.235 -11.885) 25.050 14.870 ( -12.399 18.235 -11.885) 25.050 26.950 ( 0.916 -0.381 0.808) 1.279 26.950 ( 0.916 0.381 0.808) 1.279 26.978 ( -0.367 -0.955 0.223) 1.047 26.978 ( -0.367 0.955 0.223) 1.047 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.179 ( -8.308 -15.941 -4.064) 18.430 6.179 ( -1.474 -15.408 -4.064) 16.003 6.179 ( 1.474 15.408 -4.064) 16.003 6.179 ( 8.308 15.941 -4.064) 18.430 6.731 ( -10.209 -6.193 2.331) 12.166 6.731 ( 8.577 -5.540 2.331) 10.474 6.731 ( -8.577 5.540 2.331) 10.474 6.731 ( 10.209 6.193 2.331) 12.166 8.261 ( -6.038 -4.610 -10.239) 12.750 8.261 ( 4.541 -4.159 -10.239) 11.948 8.261 ( -4.541 4.159 -10.239) 11.948 8.261 ( 6.038 4.610 -10.239) 12.750 10.079 ( -3.468 -3.390 -19.562) 20.154 10.079 ( -0.901 -2.948 -19.562) 19.803 10.079 ( 0.901 2.948 -19.562) 19.803 10.079 ( 3.468 3.390 -19.562) 20.154 11.898 ( -24.656 -24.739 30.573) 46.418 11.898 ( 24.644 -24.736 30.573) 46.410 11.898 ( -24.644 24.736 30.573) 46.410 11.898 ( 24.656 24.739 30.573) 46.418 13.902 ( -9.562 -10.039 11.676) 18.126 13.902 ( 8.714 -9.844 11.676) 17.583 13.902 ( -8.714 9.844 11.676) 17.583 13.902 ( 9.562 10.039 11.676) 18.126 14.310 ( -4.633 -10.082 -4.384) 11.930 14.310 ( 3.730 -9.988 -4.384) 11.528 14.310 ( -3.730 9.988 -4.384) 11.528 14.310 ( 4.633 10.082 -4.384) 11.930 14.645 ( -8.647 -7.575 -5.401) 12.701 14.645 ( 7.203 -7.188 -5.401) 11.521 14.645 ( -7.203 7.188 -5.401) 11.521 14.645 ( 8.647 7.575 -5.401) 12.701 26.967 ( -0.661 -0.666 0.543) 1.084 26.967 ( 0.565 -0.643 0.543) 1.014 26.967 ( -0.565 0.643 0.543) 1.014 26.967 ( 0.661 0.666 0.543) 1.084 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.798 ( 10.672 10.672 10.672) 18.485 5.798 ( 10.672 10.672 10.672) 18.485 6.328 ( -1.598 -1.598 -1.598) 2.768 6.328 ( -1.598 -1.598 -1.598) 2.768 6.567 ( 5.867 5.867 5.867) 10.161 6.818 ( -4.736 -4.736 -4.736) 8.204 6.818 ( -4.736 -4.736 -4.736) 8.204 7.030 ( -5.140 -5.140 -5.140) 8.902 8.150 ( -6.765 -6.765 -6.765) 11.718 8.186 ( -7.755 -7.755 -7.755) 13.432 8.186 ( -7.755 -7.755 -7.755) 13.432 8.455 ( -13.405 -13.405 -13.405) 23.219 9.860 ( -5.316 -5.316 -5.316) 9.208 9.860 ( -5.316 -5.316 -5.316) 9.208 10.009 ( -9.624 -9.624 -9.624) 16.670 10.009 ( -9.624 -9.624 -9.624) 16.670 11.357 ( 32.017 32.017 32.017) 55.456 12.394 ( 9.016 9.016 9.016) 15.616 12.394 ( 9.016 9.016 9.016) 15.616 12.449 ( 7.866 7.866 7.866) 13.624 13.743 ( 6.732 6.732 6.732) 11.661 13.835 ( 4.460 4.460 4.460) 7.725 13.835 ( 4.460 4.460 4.460) 7.725 14.112 ( 1.893 1.893 1.893) 3.279 14.112 ( 1.893 1.893 1.893) 3.279 14.210 ( -0.647 -0.647 -0.647) 1.120 14.210 ( -0.647 -0.647 -0.647) 1.120 14.525 ( 2.346 2.346 2.346) 4.063 14.525 ( 2.346 2.346 2.346) 4.063 14.526 ( 1.056 1.056 1.056) 1.828 14.565 ( 1.175 1.175 1.175) 2.036 14.934 ( -17.198 -17.198 -17.198) 29.787 26.957 ( 0.673 0.673 0.673) 1.166 26.966 ( 0.446 0.446 0.446) 0.773 26.966 ( 0.446 0.446 0.446) 0.773 26.990 ( -0.355 -0.355 -0.355) 0.615 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.944 ( -2.274 7.982 8.849) 12.132 5.944 ( 2.274 7.982 8.849) 12.132 6.287 ( -2.884 -5.959 -6.538) 9.304 6.287 ( 2.884 -5.959 -6.538) 9.304 6.686 ( -4.648 6.484 5.219) 9.533 6.686 ( 4.648 6.484 5.219) 9.533 6.888 ( -7.599 -2.204 -1.291) 8.017 6.888 ( 7.599 -2.204 -1.291) 8.017 8.066 ( -1.235 -7.525 -7.871) 10.959 8.066 ( 1.235 -7.525 -7.871) 10.959 8.220 ( -7.761 -12.736 -12.235) 19.291 8.220 ( 7.761 -12.736 -12.235) 19.291 9.814 ( -0.402 -6.270 -6.612) 9.121 9.814 ( 0.402 -6.270 -6.612) 9.121 9.905 ( -0.506 -10.683 -10.428) 14.937 9.905 ( 0.506 -10.683 -10.428) 14.937 11.966 ( -26.276 28.529 28.555) 48.164 11.966 ( 26.276 28.529 28.555) 48.164 12.658 ( -1.380 3.656 3.563) 5.288 12.658 ( 1.380 3.656 3.563) 5.288 13.713 ( -2.044 10.830 10.833) 15.454 13.713 ( 2.044 10.830 10.833) 15.454 14.123 ( -1.278 2.525 1.498) 3.202 14.123 ( 1.278 2.525 1.498) 3.202 14.173 ( -2.501 -1.704 1.247) 3.273 14.173 ( 2.501 -1.704 1.247) 3.273 14.364 ( -15.954 -4.815 -7.186) 18.148 14.364 ( 15.954 -4.815 -7.186) 18.148 14.566 ( -0.117 1.520 1.131) 1.899 14.566 ( 0.117 1.520 1.131) 1.899 14.645 ( -7.756 -6.237 -5.322) 11.286 14.645 ( 7.756 -6.237 -5.322) 11.286 26.966 ( -0.185 0.657 0.655) 0.946 26.966 ( 0.185 0.657 0.655) 0.946 26.980 ( -0.637 -0.016 -0.015) 0.637 26.980 ( 0.637 -0.016 -0.015) 0.637 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.129 ( -4.288 -8.199 -1.033) 9.310 6.129 ( -3.053 -8.059 -1.033) 8.680 6.129 ( 3.053 8.059 -1.033) 8.680 6.129 ( 4.288 8.199 -1.033) 9.310 6.817 ( -5.755 -5.265 5.111) 9.325 6.817 ( 4.452 -4.939 5.111) 8.387 6.817 ( -4.452 4.939 5.111) 8.387 6.817 ( 5.755 5.265 5.111) 9.325 8.025 ( -4.662 -4.450 -11.136) 12.867 8.025 ( 4.662 -4.450 -11.136) 12.867 8.025 ( -4.662 4.450 -11.136) 12.867 8.025 ( 4.662 4.450 -11.136) 12.867 9.773 ( -1.295 -1.968 -9.792) 10.072 9.773 ( -0.924 -1.915 -9.792) 10.021 9.773 ( 0.924 1.915 -9.792) 10.021 9.773 ( 1.295 1.968 -9.792) 10.072 12.472 ( -18.980 -19.015 23.099) 35.431 12.472 ( 18.914 -18.999 23.099) 35.387 12.472 ( -18.914 18.999 23.099) 35.387 12.472 ( 18.980 19.015 23.099) 35.431 14.021 ( -15.470 -15.090 -1.669) 21.675 14.021 ( 15.316 -15.050 -1.669) 21.538 14.021 ( -15.316 15.050 -1.669) 21.538 14.021 ( 15.470 15.090 -1.669) 21.675 14.190 ( -1.445 -3.991 -4.169) 5.949 14.190 ( 1.034 -3.959 -4.169) 5.841 14.190 ( -1.034 3.959 -4.169) 5.841 14.190 ( 1.445 3.991 -4.169) 5.949 14.602 ( -1.600 -1.457 0.581) 2.241 14.602 ( 0.900 -1.298 0.581) 1.683 14.602 ( -0.900 1.298 0.581) 1.683 14.602 ( 1.600 1.457 0.581) 2.241 26.976 ( -0.342 -0.349 0.338) 0.595 26.976 ( 0.274 -0.334 0.338) 0.549 26.976 ( -0.274 0.334 0.338) 0.549 26.976 ( 0.342 0.349 0.338) 0.595 ======================= 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 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.121 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 12.741 ( -0.000 -0.000 -0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 13.943 ( 0.000 0.000 0.000) 0.000 13.943 ( 0.000 0.000 0.000) 0.000 13.943 ( 0.000 0.000 0.000) 0.000 13.943 ( 0.000 0.000 0.000) 0.000 14.170 ( 0.000 0.000 0.000) 0.000 14.170 ( 0.000 0.000 0.000) 0.000 14.170 ( 0.000 0.000 0.000) 0.000 14.170 ( 0.000 0.000 0.000) 0.000 14.616 ( 0.000 0.000 0.000) 0.000 14.616 ( 0.000 0.000 0.000) 0.000 14.616 ( 0.000 0.000 0.000) 0.000 14.616 ( 0.000 0.000 0.000) 0.000 26.980 ( 0.000 0.000 0.000) 0.000 26.980 ( 0.000 0.000 0.000) 0.000 26.980 ( 0.000 0.000 0.000) 0.000 26.980 ( 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 1903.198 1903.198 1903.198 0.000 0.000 0.000 3/36000 20.0 5671.639 5671.639 5671.639 0.000 0.000 -0.000 3/36000 30.0 3498.572 3498.572 3498.572 0.000 0.000 -0.000 3/36000 40.0 1669.198 1669.198 1669.198 0.000 0.000 -0.000 3/36000 50.0 905.513 905.513 905.513 0.000 0.000 -0.000 3/36000 60.0 549.746 549.746 549.746 0.000 0.000 -0.000 3/36000 70.0 364.816 364.816 364.816 0.000 0.000 -0.000 3/36000 80.0 260.343 260.343 260.343 0.000 0.000 -0.000 3/36000 90.0 197.132 197.132 197.132 0.000 0.000 -0.000 3/36000 100.0 156.547 156.547 156.547 0.000 0.000 -0.000 3/36000 110.0 129.103 129.103 129.103 0.000 0.000 -0.000 3/36000 120.0 109.693 109.693 109.693 0.000 0.000 -0.000 3/36000 130.0 95.419 95.419 95.419 0.000 0.000 -0.000 3/36000 140.0 84.564 84.564 84.564 0.000 0.000 -0.000 3/36000 150.0 76.066 76.066 76.066 0.000 0.000 -0.000 3/36000 160.0 69.244 69.244 69.244 0.000 0.000 -0.000 3/36000 170.0 63.649 63.649 63.649 0.000 0.000 -0.000 3/36000 180.0 58.974 58.974 58.974 0.000 0.000 -0.000 3/36000 190.0 55.004 55.004 55.004 0.000 0.000 -0.000 3/36000 200.0 51.586 51.586 51.586 0.000 0.000 -0.000 3/36000 210.0 48.609 48.609 48.609 0.000 0.000 -0.000 3/36000 220.0 45.989 45.989 45.989 0.000 0.000 -0.000 3/36000 230.0 43.661 43.661 43.661 0.000 0.000 -0.000 3/36000 240.0 41.578 41.578 41.578 0.000 0.000 -0.000 3/36000 250.0 39.700 39.700 39.700 0.000 0.000 -0.000 3/36000 260.0 37.998 37.998 37.998 0.000 0.000 -0.000 3/36000 270.0 36.445 36.445 36.445 0.000 0.000 -0.000 3/36000 280.0 35.024 35.024 35.024 0.000 0.000 -0.000 3/36000 290.0 33.715 33.715 33.715 0.000 0.000 -0.000 3/36000 300.0 32.507 32.507 32.507 0.000 0.000 -0.000 3/36000 310.0 31.388 31.388 31.388 0.000 0.000 -0.000 3/36000 320.0 30.346 30.346 30.346 0.000 0.000 -0.000 3/36000 330.0 29.376 29.376 29.376 0.000 0.000 -0.000 3/36000 340.0 28.468 28.468 28.468 0.000 0.000 -0.000 3/36000 350.0 27.617 27.617 27.617 0.000 0.000 -0.000 3/36000 360.0 26.818 26.818 26.818 0.000 0.000 -0.000 3/36000 370.0 26.065 26.065 26.065 0.000 0.000 -0.000 3/36000 380.0 25.356 25.356 25.356 0.000 0.000 -0.000 3/36000 390.0 24.685 24.685 24.685 0.000 0.000 -0.000 3/36000 400.0 24.050 24.050 24.050 0.000 0.000 -0.000 3/36000 410.0 23.448 23.448 23.448 0.000 0.000 -0.000 3/36000 420.0 22.876 22.876 22.876 0.000 0.000 -0.000 3/36000 430.0 22.333 22.333 22.333 0.000 0.000 -0.000 3/36000 440.0 21.815 21.815 21.815 0.000 0.000 -0.000 3/36000 450.0 21.322 21.322 21.322 0.000 0.000 -0.000 3/36000 460.0 20.851 20.851 20.851 0.000 0.000 -0.000 3/36000 470.0 20.401 20.401 20.401 0.000 0.000 -0.000 3/36000 480.0 19.970 19.970 19.970 0.000 0.000 -0.000 3/36000 490.0 19.557 19.557 19.557 0.000 0.000 -0.000 3/36000 500.0 19.162 19.162 19.162 0.000 0.000 -0.000 3/36000 510.0 18.783 18.783 18.783 0.000 0.000 -0.000 3/36000 520.0 18.419 18.419 18.419 0.000 0.000 -0.000 3/36000 530.0 18.068 18.068 18.068 0.000 0.000 -0.000 3/36000 540.0 17.732 17.732 17.732 0.000 0.000 -0.000 3/36000 550.0 17.408 17.408 17.408 0.000 0.000 -0.000 3/36000 560.0 17.095 17.095 17.095 0.000 0.000 -0.000 3/36000 570.0 16.794 16.794 16.794 0.000 0.000 -0.000 3/36000 580.0 16.504 16.504 16.504 0.000 0.000 -0.000 3/36000 590.0 16.223 16.223 16.223 0.000 0.000 -0.000 3/36000 600.0 15.952 15.952 15.952 0.000 0.000 -0.000 3/36000 610.0 15.690 15.690 15.690 0.000 0.000 -0.000 3/36000 620.0 15.437 15.437 15.437 0.000 0.000 -0.000 3/36000 630.0 15.192 15.192 15.192 0.000 0.000 -0.000 3/36000 640.0 14.955 14.955 14.955 0.000 0.000 -0.000 3/36000 650.0 14.725 14.725 14.725 0.000 0.000 -0.000 3/36000 660.0 14.502 14.502 14.502 0.000 0.000 -0.000 3/36000 670.0 14.286 14.286 14.286 0.000 0.000 -0.000 3/36000 680.0 14.076 14.076 14.076 0.000 0.000 -0.000 3/36000 690.0 13.872 13.872 13.872 0.000 0.000 -0.000 3/36000 700.0 13.675 13.675 13.675 0.000 0.000 -0.000 3/36000 710.0 13.483 13.483 13.483 0.000 0.000 -0.000 3/36000 720.0 13.296 13.296 13.296 0.000 0.000 -0.000 3/36000 730.0 13.114 13.114 13.114 0.000 0.000 -0.000 3/36000 740.0 12.938 12.938 12.938 0.000 0.000 -0.000 3/36000 750.0 12.766 12.766 12.766 0.000 0.000 -0.000 3/36000 760.0 12.599 12.599 12.599 0.000 0.000 -0.000 3/36000 770.0 12.436 12.436 12.436 0.000 0.000 -0.000 3/36000 780.0 12.277 12.277 12.277 0.000 0.000 -0.000 3/36000 790.0 12.123 12.123 12.123 0.000 0.000 -0.000 3/36000 800.0 11.972 11.972 11.972 0.000 0.000 -0.000 3/36000 810.0 11.825 11.825 11.825 0.000 0.000 -0.000 3/36000 820.0 11.681 11.681 11.681 0.000 0.000 -0.000 3/36000 830.0 11.541 11.541 11.541 0.000 0.000 -0.000 3/36000 840.0 11.405 11.405 11.405 0.000 0.000 -0.000 3/36000 850.0 11.271 11.271 11.271 0.000 0.000 -0.000 3/36000 860.0 11.141 11.141 11.141 0.000 0.000 -0.000 3/36000 870.0 11.014 11.014 11.014 0.000 0.000 -0.000 3/36000 880.0 10.889 10.889 10.889 0.000 0.000 -0.000 3/36000 890.0 10.768 10.768 10.768 0.000 0.000 -0.000 3/36000 900.0 10.649 10.649 10.649 0.000 0.000 -0.000 3/36000 910.0 10.533 10.533 10.533 0.000 0.000 -0.000 3/36000 920.0 10.419 10.419 10.419 0.000 0.000 -0.000 3/36000 930.0 10.308 10.308 10.308 0.000 0.000 -0.000 3/36000 940.0 10.199 10.199 10.199 0.000 0.000 -0.000 3/36000 950.0 10.092 10.092 10.092 0.000 0.000 -0.000 3/36000 960.0 9.988 9.988 9.988 0.000 0.000 -0.000 3/36000 970.0 9.886 9.886 9.886 0.000 0.000 -0.000 3/36000 980.0 9.785 9.785 9.785 0.000 0.000 -0.000 3/36000 990.0 9.687 9.687 9.687 0.000 0.000 -0.000 3/36000 1000.0 9.591 9.591 9.591 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 19:12:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|