----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:14:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.065858369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065858369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.183053300000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Cl 0.50000000000000 0.00000000000000 0.64676489013131 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35323510986869 35.453 *5 Pb 0.00000000000000 0.50000000000000 0.79224906798361 207.200 6 Pb 0.50000000000000 0.00000000000000 0.20775093201639 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.065858369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065858369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.183053300000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.64676489013131 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.35323510986869 35.453 > 4 *5 Pb 0.00000000000000 0.50000000000000 0.79224906798361 207.200 > 5 6 Pb 0.50000000000000 0.00000000000000 0.20775093201639 207.200 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.197575109999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.197575109999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.366106600000000 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32338244506566 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32338244506566 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32338244506566 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32338244506566 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32338244506566 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32338244506566 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32338244506566 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32338244506566 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32338244506566 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82338244506566 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82338244506566 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82338244506566 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82338244506566 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82338244506566 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82338244506566 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82338244506566 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82338244506566 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82338244506566 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17661755493434 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17661755493434 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17661755493434 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17661755493434 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17661755493434 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17661755493434 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17661755493434 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17661755493434 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17661755493434 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67661755493434 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67661755493434 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67661755493434 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67661755493434 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67661755493434 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67661755493434 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67661755493434 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67661755493434 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67661755493434 35.453 > 4 *73 Pb 0.00000000000000 0.16666666666667 0.39612453399181 207.200 > 5 74 Pb 0.33333333333333 0.16666666666667 0.39612453399181 207.200 > 5 75 Pb 0.66666666666667 0.16666666666667 0.39612453399181 207.200 > 5 76 Pb 0.00000000000000 0.50000000000000 0.39612453399181 207.200 > 5 77 Pb 0.33333333333333 0.50000000000000 0.39612453399181 207.200 > 5 78 Pb 0.66666666666667 0.50000000000000 0.39612453399181 207.200 > 5 79 Pb 0.00000000000000 0.83333333333333 0.39612453399181 207.200 > 5 80 Pb 0.33333333333333 0.83333333333333 0.39612453399181 207.200 > 5 81 Pb 0.66666666666667 0.83333333333333 0.39612453399181 207.200 > 5 82 Pb 0.00000000000000 0.16666666666667 0.89612453399181 207.200 > 5 83 Pb 0.33333333333333 0.16666666666667 0.89612453399181 207.200 > 5 84 Pb 0.66666666666667 0.16666666666667 0.89612453399181 207.200 > 5 85 Pb 0.00000000000000 0.50000000000000 0.89612453399181 207.200 > 5 86 Pb 0.33333333333333 0.50000000000000 0.89612453399181 207.200 > 5 87 Pb 0.66666666666667 0.50000000000000 0.89612453399181 207.200 > 5 88 Pb 0.00000000000000 0.83333333333333 0.89612453399181 207.200 > 5 89 Pb 0.33333333333333 0.83333333333333 0.89612453399181 207.200 > 5 90 Pb 0.66666666666667 0.83333333333333 0.89612453399181 207.200 > 5 91 Pb 0.16666666666667 0.00000000000000 0.10387546600819 207.200 > 6 92 Pb 0.50000000000000 0.00000000000000 0.10387546600819 207.200 > 6 93 Pb 0.83333333333333 0.00000000000000 0.10387546600819 207.200 > 6 94 Pb 0.16666666666667 0.33333333333333 0.10387546600819 207.200 > 6 95 Pb 0.50000000000000 0.33333333333333 0.10387546600819 207.200 > 6 96 Pb 0.83333333333333 0.33333333333333 0.10387546600819 207.200 > 6 97 Pb 0.16666666666667 0.66666666666667 0.10387546600819 207.200 > 6 98 Pb 0.50000000000000 0.66666666666667 0.10387546600819 207.200 > 6 99 Pb 0.83333333333333 0.66666666666667 0.10387546600819 207.200 > 6 100 Pb 0.16666666666667 0.00000000000000 0.60387546600819 207.200 > 6 101 Pb 0.50000000000000 0.00000000000000 0.60387546600819 207.200 > 6 102 Pb 0.83333333333333 0.00000000000000 0.60387546600819 207.200 > 6 103 Pb 0.16666666666667 0.33333333333333 0.60387546600819 207.200 > 6 104 Pb 0.50000000000000 0.33333333333333 0.60387546600819 207.200 > 6 105 Pb 0.83333333333333 0.33333333333333 0.60387546600819 207.200 > 6 106 Pb 0.16666666666667 0.66666666666667 0.60387546600819 207.200 > 6 107 Pb 0.50000000000000 0.66666666666667 0.60387546600819 207.200 > 6 108 Pb 0.83333333333333 0.66666666666667 0.60387546600819 207.200 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0139129 0.0000000 0.0000000 0.0000000 5.0139129 0.0000000 0.0000000 0.0000000 4.4038145 -------------------------- Born effective charges -------------------------- 1 F -1.7548861 0.0000000 0.0000000 0.0000000 -1.7548861 0.0000000 0.0000000 0.0000000 -2.0549696 2 F -1.7548861 0.0000000 0.0000000 0.0000000 -1.7548861 0.0000000 0.0000000 0.0000000 -2.0549696 3 Cl -1.9887333 0.0000000 0.0000000 0.0000000 -1.9887333 0.0000000 0.0000000 0.0000000 -1.3660512 4 Cl -1.9887333 0.0000000 0.0000000 0.0000000 -1.9887333 0.0000000 0.0000000 0.0000000 -1.3660512 5 Pb 3.7436194 0.0000000 0.0000000 0.0000000 3.7436194 0.0000000 0.0000000 0.0000000 3.4210208 6 Pb 3.7436194 0.0000000 0.0000000 0.0000000 3.7436194 0.0000000 0.0000000 0.0000000 3.4210208 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.250 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.269 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:14:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.065858369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065858369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.183053300000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64676489013131 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35323510986869 35.453 5 Pb 0.00000000000000 0.50000000000000 0.79224906798361 207.200 6 Pb 0.50000000000000 0.00000000000000 0.20775093201639 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.197575109999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.197575109999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.366106600000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32338244506566 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32338244506566 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32338244506566 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32338244506566 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32338244506566 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32338244506566 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32338244506566 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32338244506566 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32338244506566 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82338244506566 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82338244506566 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82338244506566 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82338244506566 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82338244506566 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82338244506566 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82338244506566 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82338244506566 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82338244506566 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17661755493434 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17661755493434 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17661755493434 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17661755493434 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17661755493434 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17661755493434 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17661755493434 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17661755493434 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17661755493434 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67661755493434 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67661755493434 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67661755493434 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67661755493434 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67661755493434 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67661755493434 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67661755493434 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67661755493434 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67661755493434 35.453 > 55 73 Pb 0.00000000000000 0.16666666666667 0.39612453399181 207.200 > 73 74 Pb 0.33333333333333 0.16666666666667 0.39612453399181 207.200 > 73 75 Pb 0.66666666666667 0.16666666666667 0.39612453399181 207.200 > 73 76 Pb 0.00000000000000 0.50000000000000 0.39612453399181 207.200 > 73 77 Pb 0.33333333333333 0.50000000000000 0.39612453399181 207.200 > 73 78 Pb 0.66666666666667 0.50000000000000 0.39612453399181 207.200 > 73 79 Pb 0.00000000000000 0.83333333333333 0.39612453399181 207.200 > 73 80 Pb 0.33333333333333 0.83333333333333 0.39612453399181 207.200 > 73 81 Pb 0.66666666666667 0.83333333333333 0.39612453399181 207.200 > 73 82 Pb 0.00000000000000 0.16666666666667 0.89612453399181 207.200 > 73 83 Pb 0.33333333333333 0.16666666666667 0.89612453399181 207.200 > 73 84 Pb 0.66666666666667 0.16666666666667 0.89612453399181 207.200 > 73 85 Pb 0.00000000000000 0.50000000000000 0.89612453399181 207.200 > 73 86 Pb 0.33333333333333 0.50000000000000 0.89612453399181 207.200 > 73 87 Pb 0.66666666666667 0.50000000000000 0.89612453399181 207.200 > 73 88 Pb 0.00000000000000 0.83333333333333 0.89612453399181 207.200 > 73 89 Pb 0.33333333333333 0.83333333333333 0.89612453399181 207.200 > 73 90 Pb 0.66666666666667 0.83333333333333 0.89612453399181 207.200 > 73 91 Pb 0.16666666666667 0.00000000000000 0.10387546600819 207.200 > 91 92 Pb 0.50000000000000 0.00000000000000 0.10387546600819 207.200 > 91 93 Pb 0.83333333333333 0.00000000000000 0.10387546600819 207.200 > 91 94 Pb 0.16666666666667 0.33333333333333 0.10387546600819 207.200 > 91 95 Pb 0.50000000000000 0.33333333333333 0.10387546600819 207.200 > 91 96 Pb 0.83333333333333 0.33333333333333 0.10387546600819 207.200 > 91 97 Pb 0.16666666666667 0.66666666666667 0.10387546600819 207.200 > 91 98 Pb 0.50000000000000 0.66666666666667 0.10387546600819 207.200 > 91 99 Pb 0.83333333333333 0.66666666666667 0.10387546600819 207.200 > 91 100 Pb 0.16666666666667 0.00000000000000 0.60387546600819 207.200 > 91 101 Pb 0.50000000000000 0.00000000000000 0.60387546600819 207.200 > 91 102 Pb 0.83333333333333 0.00000000000000 0.60387546600819 207.200 > 91 103 Pb 0.16666666666667 0.33333333333333 0.60387546600819 207.200 > 91 104 Pb 0.50000000000000 0.33333333333333 0.60387546600819 207.200 > 91 105 Pb 0.83333333333333 0.33333333333333 0.60387546600819 207.200 > 91 106 Pb 0.16666666666667 0.66666666666667 0.60387546600819 207.200 > 91 107 Pb 0.50000000000000 0.66666666666667 0.60387546600819 207.200 > 91 108 Pb 0.83333333333333 0.66666666666667 0.60387546600819 207.200 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0139129 0.0000000 0.0000000 0.0000000 5.0139129 0.0000000 0.0000000 0.0000000 4.4038145 -------------------------- Born effective charges -------------------------- 1 F -1.7548861 0.0000000 0.0000000 0.0000000 -1.7548861 0.0000000 0.0000000 0.0000000 -2.0549696 2 F -1.7548861 0.0000000 0.0000000 0.0000000 -1.7548861 0.0000000 0.0000000 0.0000000 -2.0549696 3 Cl -1.9887333 0.0000000 0.0000000 0.0000000 -1.9887333 0.0000000 0.0000000 0.0000000 -1.3660512 4 Cl -1.9887333 0.0000000 0.0000000 0.0000000 -1.9887333 0.0000000 0.0000000 0.0000000 -1.3660512 5 Pb 3.7436194 0.0000000 0.0000000 0.0000000 3.7436194 0.0000000 0.0000000 0.0000000 3.4210208 6 Pb 3.7436194 0.0000000 0.0000000 0.0000000 3.7436194 0.0000000 0.0000000 0.0000000 3.4210208 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.065858369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065858369999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.183053300000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64676489013131 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35323510986869 35.453 5 Pb 0.00000000000000 0.50000000000000 0.79224906798361 207.200 6 Pb 0.50000000000000 0.00000000000000 0.20775093201639 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.197575109999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.197575109999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.366106600000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32338244506566 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32338244506566 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32338244506566 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32338244506566 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32338244506566 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32338244506566 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32338244506566 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32338244506566 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32338244506566 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82338244506566 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82338244506566 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82338244506566 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82338244506566 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82338244506566 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82338244506566 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82338244506566 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82338244506566 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82338244506566 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17661755493434 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17661755493434 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17661755493434 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17661755493434 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17661755493434 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17661755493434 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17661755493434 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17661755493434 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17661755493434 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67661755493434 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67661755493434 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67661755493434 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67661755493434 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67661755493434 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67661755493434 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67661755493434 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67661755493434 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67661755493434 35.453 > 55 73 Pb 0.00000000000000 0.16666666666667 0.39612453399181 207.200 > 73 74 Pb 0.33333333333333 0.16666666666667 0.39612453399181 207.200 > 73 75 Pb 0.66666666666667 0.16666666666667 0.39612453399181 207.200 > 73 76 Pb 0.00000000000000 0.50000000000000 0.39612453399181 207.200 > 73 77 Pb 0.33333333333333 0.50000000000000 0.39612453399181 207.200 > 73 78 Pb 0.66666666666667 0.50000000000000 0.39612453399181 207.200 > 73 79 Pb 0.00000000000000 0.83333333333333 0.39612453399181 207.200 > 73 80 Pb 0.33333333333333 0.83333333333333 0.39612453399181 207.200 > 73 81 Pb 0.66666666666667 0.83333333333333 0.39612453399181 207.200 > 73 82 Pb 0.00000000000000 0.16666666666667 0.89612453399181 207.200 > 73 83 Pb 0.33333333333333 0.16666666666667 0.89612453399181 207.200 > 73 84 Pb 0.66666666666667 0.16666666666667 0.89612453399181 207.200 > 73 85 Pb 0.00000000000000 0.50000000000000 0.89612453399181 207.200 > 73 86 Pb 0.33333333333333 0.50000000000000 0.89612453399181 207.200 > 73 87 Pb 0.66666666666667 0.50000000000000 0.89612453399181 207.200 > 73 88 Pb 0.00000000000000 0.83333333333333 0.89612453399181 207.200 > 73 89 Pb 0.33333333333333 0.83333333333333 0.89612453399181 207.200 > 73 90 Pb 0.66666666666667 0.83333333333333 0.89612453399181 207.200 > 73 91 Pb 0.16666666666667 0.00000000000000 0.10387546600819 207.200 > 91 92 Pb 0.50000000000000 0.00000000000000 0.10387546600819 207.200 > 91 93 Pb 0.83333333333333 0.00000000000000 0.10387546600819 207.200 > 91 94 Pb 0.16666666666667 0.33333333333333 0.10387546600819 207.200 > 91 95 Pb 0.50000000000000 0.33333333333333 0.10387546600819 207.200 > 91 96 Pb 0.83333333333333 0.33333333333333 0.10387546600819 207.200 > 91 97 Pb 0.16666666666667 0.66666666666667 0.10387546600819 207.200 > 91 98 Pb 0.50000000000000 0.66666666666667 0.10387546600819 207.200 > 91 99 Pb 0.83333333333333 0.66666666666667 0.10387546600819 207.200 > 91 100 Pb 0.16666666666667 0.00000000000000 0.60387546600819 207.200 > 91 101 Pb 0.50000000000000 0.00000000000000 0.60387546600819 207.200 > 91 102 Pb 0.83333333333333 0.00000000000000 0.60387546600819 207.200 > 91 103 Pb 0.16666666666667 0.33333333333333 0.60387546600819 207.200 > 91 104 Pb 0.50000000000000 0.33333333333333 0.60387546600819 207.200 > 91 105 Pb 0.83333333333333 0.33333333333333 0.60387546600819 207.200 > 91 106 Pb 0.16666666666667 0.66666666666667 0.60387546600819 207.200 > 91 107 Pb 0.50000000000000 0.66666666666667 0.60387546600819 207.200 > 91 108 Pb 0.83333333333333 0.66666666666667 0.60387546600819 207.200 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0139129 0.0000000 0.0000000 0.0000000 5.0139129 0.0000000 0.0000000 0.0000000 4.4038145 -------------------------- Born effective charges -------------------------- 1 F -1.7548861 0.0000000 0.0000000 0.0000000 -1.7548861 0.0000000 0.0000000 0.0000000 -2.0549696 2 F -1.7548861 0.0000000 0.0000000 0.0000000 -1.7548861 0.0000000 0.0000000 0.0000000 -2.0549696 3 Cl -1.9887333 0.0000000 0.0000000 0.0000000 -1.9887333 0.0000000 0.0000000 0.0000000 -1.3660512 4 Cl -1.9887333 0.0000000 0.0000000 0.0000000 -1.9887333 0.0000000 0.0000000 0.0000000 -1.3660512 5 Pb 3.7436194 0.0000000 0.0000000 0.0000000 3.7436194 0.0000000 0.0000000 0.0000000 3.4210208 6 Pb 3.7436194 0.0000000 0.0000000 0.0000000 3.7436194 0.0000000 0.0000000 0.0000000 3.4210208 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 12 12 7 ] 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: 0.84, Number of G-points: 297, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 112 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 1.386 ( -0.000 0.000 0.000) 0.000 1.386 ( -0.000 0.000 0.000) 0.000 2.351 ( -0.000 0.000 0.000) 0.000 2.351 ( -0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 -0.000) 0.000 3.283 ( -0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 -0.000) 0.000 3.992 ( 0.000 0.000 -0.000) 0.000 4.798 ( 0.000 0.000 -0.000) 0.000 5.183 ( -0.000 0.000 -0.000) 0.000 5.183 ( -0.000 0.000 0.000) 0.000 6.736 ( 0.000 -0.000 -0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 7.311 ( 0.000 0.000 -0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 15.755 0.000 0.000) 15.755 0.405 ( 18.247 0.000 0.000) 18.247 0.677 ( 32.778 0.000 0.000) 32.778 1.385 ( -0.026 0.000 0.000) 0.026 1.556 ( 15.450 0.000 0.000) 15.450 2.461 ( 10.509 0.000 0.000) 10.509 2.756 ( 5.087 0.000 0.000) 5.087 3.235 ( -4.637 0.000 0.000) 4.637 3.980 ( -1.432 0.000 0.000) 1.432 4.023 ( 2.923 0.000 0.000) 2.923 4.425 ( -7.450 0.000 0.000) 7.450 4.829 ( 1.740 0.000 0.000) 1.740 5.234 ( 4.913 0.000 0.000) 4.913 6.731 ( -0.565 0.000 0.000) 0.565 7.279 ( -3.131 0.000 0.000) 3.131 7.301 ( -1.051 0.000 0.000) 1.051 7.894 ( -2.388 0.000 0.000) 2.388 8.581 ( -7.383 0.000 0.000) 7.383 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 13.872 0.000 0.000) 13.872 0.731 ( 13.467 0.000 0.000) 13.467 1.334 ( 30.941 0.000 0.000) 30.941 1.384 ( -0.103 0.000 0.000) 0.103 1.953 ( 21.826 0.000 0.000) 21.826 2.762 ( 18.069 0.000 0.000) 18.069 2.912 ( 10.077 0.000 0.000) 10.077 3.099 ( -8.323 0.000 0.000) 8.323 3.924 ( -4.183 0.000 0.000) 4.183 4.104 ( 4.696 0.000 0.000) 4.696 4.249 ( -9.178 0.000 0.000) 9.178 4.834 ( -1.631 0.000 0.000) 1.631 5.378 ( 8.875 0.000 0.000) 8.875 6.711 ( -1.495 0.000 0.000) 1.495 7.184 ( -6.067 0.000 0.000) 6.067 7.262 ( -3.087 0.000 0.000) 3.087 7.827 ( -3.998 0.000 0.000) 3.998 8.381 ( -11.410 0.000 0.000) 11.410 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 12.670 0.000 0.000) 12.670 0.962 ( 9.285 0.000 0.000) 9.285 1.380 ( -0.321 0.000 0.000) 0.321 1.918 ( 24.747 0.000 0.000) 24.747 2.405 ( 21.444 0.000 0.000) 21.444 2.914 ( -8.766 0.000 0.000) 8.766 3.160 ( 13.818 0.000 0.000) 13.818 3.168 ( 20.705 0.000 0.000) 20.705 3.812 ( -6.352 0.000 0.000) 6.352 4.059 ( -9.207 0.000 0.000) 9.207 4.202 ( 4.511 0.000 0.000) 4.511 4.759 ( -5.619 0.000 0.000) 5.619 5.588 ( 11.364 0.000 0.000) 11.364 6.667 ( -2.804 0.000 0.000) 2.804 7.033 ( -8.616 0.000 0.000) 8.616 7.159 ( -7.333 0.000 0.000) 7.333 7.743 ( -3.832 0.000 0.000) 3.832 8.150 ( -10.334 0.000 0.000) 10.334 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 6.391 0.000 0.000) 6.391 1.171 ( 13.303 0.000 0.000) 13.303 1.369 ( -0.791 0.000 0.000) 0.791 2.234 ( 2.377 0.000 0.000) 2.377 2.805 ( 16.917 0.000 0.000) 16.917 2.840 ( 4.946 0.000 0.000) 4.946 3.455 ( 13.589 0.000 0.000) 13.589 3.580 ( 18.978 0.000 0.000) 18.978 3.696 ( -3.366 0.000 0.000) 3.366 3.876 ( -8.542 0.000 0.000) 8.542 4.273 ( 2.045 0.000 0.000) 2.045 4.608 ( -8.932 0.000 0.000) 8.932 5.834 ( 12.474 0.000 0.000) 12.474 6.601 ( -3.261 0.000 0.000) 3.261 6.835 ( -10.592 0.000 0.000) 10.592 6.964 ( -11.043 0.000 0.000) 11.043 7.684 ( -1.567 0.000 0.000) 1.567 7.972 ( -7.099 0.000 0.000) 7.099 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 4.332 0.000 0.000) 4.332 1.345 ( -1.596 0.000 0.000) 1.596 1.459 ( 14.868 0.000 0.000) 14.868 2.078 ( -13.321 0.000 0.000) 13.321 3.039 ( 9.955 0.000 0.000) 9.955 3.076 ( 9.032 0.000 0.000) 9.032 3.568 ( 0.072 0.000 0.000) 0.072 3.716 ( -6.919 0.000 0.000) 6.919 3.833 ( 14.331 0.000 0.000) 14.331 3.926 ( 14.396 0.000 0.000) 14.396 4.272 ( -2.515 0.000 0.000) 2.515 4.396 ( -11.701 0.000 0.000) 11.701 6.093 ( 12.721 0.000 0.000) 12.721 6.553 ( -0.799 0.000 0.000) 0.799 6.604 ( -11.877 0.000 0.000) 11.877 6.741 ( -9.821 0.000 0.000) 9.821 7.685 ( 1.642 0.000 0.000) 1.642 7.846 ( -5.452 0.000 0.000) 5.452 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -2.771 0.000 0.000) 2.771 1.301 ( 2.771 0.000 0.000) 2.771 1.774 ( -15.568 0.000 0.000) 15.568 1.774 ( 15.568 0.000 0.000) 15.568 3.159 ( -1.068 0.000 0.000) 1.068 3.159 ( 1.068 0.000 0.000) 1.068 3.603 ( -3.750 0.000 0.000) 3.750 3.603 ( 3.750 0.000 0.000) 3.750 4.132 ( -14.026 0.000 0.000) 14.026 4.132 ( 14.026 0.000 0.000) 14.026 4.161 ( -8.419 0.000 0.000) 8.419 4.161 ( 8.419 0.000 0.000) 8.419 6.353 ( -12.522 0.000 0.000) 12.522 6.353 ( 12.522 0.000 0.000) 12.522 6.590 ( -4.613 0.000 0.000) 4.613 6.590 ( 4.613 0.000 0.000) 4.613 7.747 ( -4.151 0.000 0.000) 4.151 7.747 ( 4.151 0.000 0.000) 4.151 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 9.859 9.859 0.000) 13.943 0.461 ( 10.388 10.388 0.000) 14.691 1.043 ( 23.820 23.820 0.000) 33.687 1.547 ( 7.368 7.368 0.000) 10.419 1.564 ( 7.847 7.847 0.000) 11.098 2.394 ( 1.940 1.940 0.000) 2.744 2.804 ( 4.718 4.718 0.000) 6.673 3.190 ( -4.284 -4.284 0.000) 6.059 3.996 ( -0.579 -0.579 0.000) 0.818 4.014 ( 1.115 1.115 0.000) 1.577 4.450 ( -3.080 -3.080 0.000) 4.355 4.886 ( 3.731 3.731 0.000) 5.276 5.116 ( -2.926 -2.926 0.000) 4.138 6.724 ( -0.966 -0.966 0.000) 1.366 7.210 ( -5.079 -5.079 0.000) 7.182 7.328 ( 0.775 0.775 0.000) 1.096 7.945 ( 1.179 1.179 0.000) 1.667 8.510 ( -6.639 -6.639 0.000) 9.389 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 11.908 5.414 0.000) 13.081 0.700 ( 17.359 -0.381 0.000) 17.364 1.527 ( 23.128 16.041 0.000) 28.146 1.547 ( -0.690 14.710 0.000) 14.727 1.949 ( 21.520 -0.582 0.000) 21.528 2.594 ( 15.562 -11.070 0.000) 19.097 2.950 ( 9.548 3.842 0.000) 10.292 3.068 ( -7.192 -3.179 0.000) 7.864 3.929 ( -4.982 0.190 0.000) 4.985 4.085 ( 4.615 -1.474 0.000) 4.845 4.303 ( -9.363 2.368 0.000) 9.658 4.882 ( -3.003 4.772 0.000) 5.639 5.218 ( 9.718 -11.826 0.000) 15.307 6.691 ( -2.122 -2.140 0.000) 3.014 7.076 ( -8.032 -7.832 0.000) 11.218 7.318 ( -2.160 2.374 0.000) 3.210 7.920 ( -3.013 6.352 0.000) 7.030 8.333 ( -9.790 -4.282 0.000) 10.686 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 11.646 2.880 0.000) 11.997 0.998 ( 11.414 3.240 0.000) 11.865 1.526 ( -1.402 13.136 0.000) 13.210 1.978 ( 19.628 5.498 0.000) 20.384 2.393 ( 20.969 -1.381 0.000) 21.014 2.852 ( -1.497 -7.336 0.000) 7.488 3.026 ( 14.036 -9.153 0.000) 16.756 3.188 ( 13.301 2.823 0.000) 13.597 3.803 ( -6.919 -0.867 0.000) 6.973 4.108 ( -9.213 2.809 0.000) 9.631 4.188 ( 5.008 -1.327 0.000) 5.181 4.792 ( -5.776 3.056 0.000) 6.534 5.437 ( 11.128 -12.074 0.000) 16.420 6.640 ( -2.760 -3.030 0.000) 4.099 6.882 ( -10.816 -10.813 0.000) 15.294 7.221 ( -7.547 1.918 0.000) 7.787 7.846 ( -3.688 8.290 0.000) 9.073 8.145 ( -7.936 -0.265 0.000) 7.940 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 11.986 0.997 0.000) 12.027 1.180 ( 6.814 5.347 0.000) 8.661 1.493 ( -1.579 11.094 0.000) 11.206 2.210 ( 0.031 -2.389 0.000) 2.389 2.782 ( 16.432 -2.330 0.000) 16.596 2.843 ( 6.210 0.318 0.000) 6.218 3.383 ( 16.217 -15.151 0.000) 22.194 3.474 ( 13.496 2.026 0.000) 13.647 3.673 ( -4.413 -1.916 0.000) 4.811 3.944 ( -6.057 3.270 0.000) 6.884 4.274 ( 3.081 -0.121 0.000) 3.083 4.647 ( -8.295 3.535 0.000) 9.017 5.664 ( 10.913 -13.996 0.000) 17.748 6.586 ( -2.209 -2.509 0.000) 3.343 6.638 ( -12.716 -13.938 0.000) 18.867 7.019 ( -11.348 0.586 0.000) 11.364 7.786 ( -1.777 8.688 0.000) 8.868 8.014 ( -5.140 3.741 0.000) 6.357 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 4.378 5.696 0.000) 7.184 1.388 ( 3.806 2.265 0.000) 4.429 1.507 ( 7.540 6.007 0.000) 9.640 2.048 ( -12.570 -2.884 0.000) 12.896 3.034 ( 8.893 -0.396 0.000) 8.902 3.046 ( 8.961 -2.909 0.000) 9.421 3.559 ( -1.427 -1.081 0.000) 1.790 3.586 ( 1.964 -11.279 0.000) 11.449 3.804 ( 13.003 -1.961 0.000) 13.150 3.925 ( 5.152 -0.498 0.000) 5.176 4.303 ( -0.341 2.351 0.000) 2.375 4.459 ( -9.652 5.296 0.000) 11.010 5.885 ( 10.797 -16.759 0.000) 19.936 6.371 ( -13.030 -16.723 0.000) 21.200 6.566 ( 0.698 -0.966 0.000) 1.192 6.792 ( -10.066 0.123 0.000) 10.067 7.781 ( 1.312 8.331 0.000) 8.434 7.919 ( -4.395 6.188 0.000) 7.590 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -2.890 5.779 0.000) 6.461 1.366 ( 2.890 5.779 0.000) 6.461 1.765 ( -14.238 -0.749 0.000) 14.258 1.765 ( 14.238 -0.749 0.000) 14.258 3.136 ( -0.409 -2.272 0.000) 2.309 3.136 ( 0.409 -2.272 0.000) 2.309 3.562 ( -1.696 -4.129 0.000) 4.464 3.562 ( 1.696 -4.129 0.000) 4.464 4.000 ( -2.843 -5.937 0.000) 6.582 4.000 ( 2.843 -5.937 0.000) 6.582 4.303 ( -3.191 7.059 0.000) 7.747 4.303 ( 3.191 7.059 0.000) 7.747 6.115 ( -11.845 -18.051 0.000) 21.590 6.115 ( 11.845 -18.051 0.000) 21.590 6.629 ( -5.563 0.023 0.000) 5.563 6.629 ( 5.563 0.023 0.000) 5.563 7.834 ( -3.625 7.536 0.000) 8.363 7.834 ( 3.625 7.536 0.000) 8.363 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 11.528 11.528 0.000) 16.303 0.841 ( 8.172 8.172 0.000) 11.557 1.870 ( 15.083 15.083 0.000) 21.330 1.915 ( 7.797 7.797 0.000) 11.026 1.929 ( 10.513 10.513 0.000) 14.868 2.484 ( 2.046 2.046 0.000) 2.894 2.979 ( -4.881 -4.881 0.000) 6.902 3.074 ( 8.266 8.266 0.000) 11.690 3.896 ( -4.195 -4.195 0.000) 5.932 4.082 ( 2.043 2.043 0.000) 2.889 4.270 ( -5.552 -5.552 0.000) 7.851 4.989 ( -2.719 -2.719 0.000) 3.845 5.041 ( 3.004 3.004 0.000) 4.248 6.625 ( -4.015 -4.015 0.000) 5.678 6.885 ( -10.793 -10.793 0.000) 15.264 7.318 ( -2.931 -2.931 0.000) 4.145 8.007 ( 1.806 1.806 0.000) 2.554 8.230 ( -5.034 -5.034 0.000) 7.120 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 9.125 4.919 0.000) 10.367 1.093 ( 13.495 6.451 0.000) 14.958 1.857 ( -3.904 17.596 0.000) 18.024 2.102 ( 7.380 4.897 0.000) 8.857 2.344 ( 19.757 -3.146 0.000) 20.006 2.637 ( 9.784 -9.720 0.000) 13.792 2.921 ( 1.557 -1.861 0.000) 2.427 3.284 ( 11.891 6.629 0.000) 13.614 3.773 ( -7.088 -2.257 0.000) 7.438 4.116 ( -8.334 -2.418 0.000) 8.677 4.158 ( 4.764 -1.142 0.000) 4.899 4.870 ( -5.885 3.990 0.000) 7.111 5.199 ( 8.289 -9.583 0.000) 12.671 6.542 ( -3.746 -6.122 0.000) 7.177 6.634 ( -13.638 -13.146 0.000) 18.942 7.187 ( -9.594 -5.421 0.000) 11.019 8.007 ( -1.304 6.323 0.000) 6.456 8.149 ( -2.804 0.755 0.000) 2.904 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 9.762 2.281 0.000) 10.025 1.314 ( 7.920 7.135 0.000) 10.660 1.770 ( -4.361 14.511 0.000) 15.153 2.135 ( -4.555 -4.964 0.000) 6.737 2.709 ( 15.380 -4.489 0.000) 16.021 2.837 ( 10.716 -2.645 0.000) 11.038 3.078 ( 11.382 -11.324 0.000) 16.055 3.544 ( 12.923 4.796 0.000) 13.784 3.629 ( -6.417 -2.127 0.000) 6.760 3.963 ( -5.858 -1.296 0.000) 5.999 4.258 ( 4.603 -1.629 0.000) 4.882 4.739 ( -7.030 5.096 0.000) 8.683 5.361 ( 7.443 -14.177 0.000) 16.012 6.331 ( -15.726 -15.435 0.000) 22.035 6.484 ( -1.613 -7.014 0.000) 7.197 6.955 ( -12.101 -6.606 0.000) 13.787 7.977 ( -1.169 8.693 0.000) 8.771 8.104 ( -2.014 4.434 0.000) 4.870 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 8.884 0.600 0.000) 8.904 1.435 ( 4.452 7.571 0.000) 8.782 1.694 ( -2.222 10.596 0.000) 10.827 1.966 ( -10.456 -4.965 0.000) 11.575 2.961 ( 8.952 -5.085 0.000) 10.296 3.027 ( 6.165 -0.197 0.000) 6.168 3.305 ( 9.385 -15.068 0.000) 17.751 3.516 ( -4.378 -3.130 0.000) 5.382 3.791 ( 10.051 1.125 0.000) 10.114 3.901 ( -0.054 -1.782 0.000) 1.783 4.339 ( 3.498 0.751 0.000) 3.578 4.582 ( -8.101 6.173 0.000) 10.185 5.515 ( 8.163 -17.828 0.000) 19.608 6.005 ( -15.541 -17.930 0.000) 23.728 6.484 ( 1.733 -6.690 0.000) 6.911 6.723 ( -9.944 -6.480 0.000) 11.869 7.971 ( 0.727 9.059 0.000) 9.088 8.057 ( -2.553 6.501 0.000) 6.985 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -1.060 6.025 0.000) 6.118 1.500 ( 1.060 6.025 0.000) 6.118 1.755 ( -8.675 0.195 0.000) 8.678 1.755 ( 8.675 0.195 0.000) 8.678 3.071 ( -1.750 -3.750 0.000) 4.138 3.071 ( 1.750 -3.750 0.000) 4.138 3.436 ( -4.120 -7.802 0.000) 8.823 3.436 ( 4.120 -7.802 0.000) 8.823 3.912 ( -1.288 -2.614 0.000) 2.914 3.912 ( 1.288 -2.614 0.000) 2.914 4.429 ( -6.047 5.127 0.000) 7.928 4.429 ( 6.047 5.127 0.000) 7.928 5.718 ( -11.987 -19.298 0.000) 22.718 5.718 ( 11.987 -19.298 0.000) 22.718 6.560 ( -5.817 -6.308 0.000) 8.580 6.560 ( 5.817 -6.308 0.000) 8.580 8.004 ( -2.349 8.074 0.000) 8.408 8.004 ( 2.349 8.074 0.000) 8.408 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 6.210 6.210 0.000) 8.782 1.268 ( 10.045 10.045 0.000) 14.206 2.118 ( 1.703 1.703 0.000) 2.408 2.123 ( -2.910 -2.910 0.000) 4.116 2.353 ( 9.631 9.631 0.000) 13.620 2.545 ( 1.230 1.230 0.000) 1.739 2.938 ( 3.211 3.211 0.000) 4.541 3.454 ( 9.547 9.547 0.000) 13.501 3.704 ( -4.355 -4.355 0.000) 6.158 4.022 ( -5.988 -5.988 0.000) 8.469 4.156 ( 1.191 1.191 0.000) 1.685 4.917 ( -0.749 -0.749 0.000) 1.059 5.078 ( -1.530 -1.530 0.000) 2.164 6.346 ( -14.925 -14.925 0.000) 21.108 6.414 ( -5.780 -5.780 0.000) 8.174 7.011 ( -11.039 -11.039 0.000) 15.612 8.093 ( 2.355 2.355 0.000) 3.330 8.170 ( 0.980 0.980 0.000) 1.386 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 7.187 3.447 0.000) 7.971 1.460 ( 7.744 6.975 0.000) 10.422 2.012 ( -7.226 -6.811 0.000) 9.930 2.025 ( -6.838 8.565 0.000) 10.960 2.632 ( 13.589 -1.546 0.000) 13.677 2.688 ( 12.328 -7.704 0.000) 14.537 3.016 ( 3.321 1.938 0.000) 3.845 3.564 ( -4.454 -3.212 0.000) 5.491 3.691 ( 8.287 8.181 0.000) 11.645 3.906 ( -4.494 -3.686 0.000) 5.812 4.209 ( 3.952 -2.871 0.000) 4.885 4.841 ( -5.718 4.466 0.000) 7.255 5.107 ( 2.908 -10.555 0.000) 10.948 6.021 ( -16.791 -14.699 0.000) 22.315 6.325 ( -2.532 -7.819 0.000) 8.219 6.766 ( -12.101 -11.283 0.000) 16.545 8.118 ( 0.487 5.028 0.000) 5.051 8.180 ( -0.083 2.825 0.000) 2.826 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 7.730 0.986 0.000) 7.793 1.578 ( 3.778 5.915 0.000) 7.019 1.854 ( -7.292 -5.678 0.000) 9.242 1.886 ( -6.342 6.957 0.000) 9.414 2.865 ( 8.953 -3.384 0.000) 9.571 2.992 ( 14.860 -9.182 0.000) 17.468 3.050 ( 0.279 -2.783 0.000) 2.797 3.434 ( -7.134 -4.755 0.000) 8.573 3.851 ( 5.276 4.627 0.000) 7.017 3.860 ( 0.102 -1.865 0.000) 1.868 4.323 ( 7.306 -2.418 0.000) 7.696 4.695 ( -8.471 4.336 0.000) 9.517 5.190 ( 5.705 -13.421 0.000) 14.583 5.670 ( -16.835 -14.331 0.000) 22.108 6.315 ( 1.578 -9.136 0.000) 9.271 6.541 ( -9.401 -10.820 0.000) 14.334 8.126 ( 0.516 5.895 0.000) 5.917 8.167 ( -1.054 4.093 0.000) 4.227 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -5.295 0.994 0.000) 5.387 1.572 ( 5.295 0.994 0.000) 5.387 1.787 ( -2.145 2.500 0.000) 3.294 1.787 ( 2.145 2.500 0.000) 3.294 2.999 ( -4.279 -2.812 0.000) 5.120 2.999 ( 4.279 -2.812 0.000) 5.120 3.263 ( -10.235 -8.511 0.000) 13.312 3.263 ( 10.235 -8.511 0.000) 13.312 3.886 ( -1.150 0.015 0.000) 1.150 3.886 ( 1.150 0.015 0.000) 1.150 4.503 ( -9.734 1.764 0.000) 9.892 4.503 ( 9.734 1.764 0.000) 9.892 5.367 ( -11.952 -14.262 0.000) 18.608 5.367 ( 11.952 -14.262 0.000) 18.608 6.388 ( -5.511 -10.006 0.000) 11.424 6.388 ( 5.511 -10.006 0.000) 11.424 8.143 ( -1.100 5.295 0.000) 5.408 8.143 ( 1.100 5.295 0.000) 5.408 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 4.522 4.522 0.000) 6.396 1.590 ( 5.518 5.518 0.000) 7.803 1.866 ( -7.170 -7.170 0.000) 10.140 2.070 ( -3.477 -3.477 0.000) 4.917 2.643 ( 4.131 4.131 0.000) 5.841 2.693 ( 6.824 6.824 0.000) 9.651 3.056 ( 1.058 1.058 0.000) 1.496 3.472 ( -5.827 -5.827 0.000) 8.240 3.841 ( -2.026 -2.026 0.000) 2.865 3.878 ( 9.066 9.066 0.000) 12.821 4.161 ( -0.889 -0.889 0.000) 1.258 4.915 ( -6.148 -6.148 0.000) 8.695 4.916 ( 0.554 0.554 0.000) 0.783 5.722 ( -14.711 -14.711 0.000) 20.805 6.190 ( -4.919 -4.919 0.000) 6.957 6.519 ( -11.998 -11.998 0.000) 16.968 8.188 ( 2.035 2.035 0.000) 2.877 8.218 ( 0.990 0.990 0.000) 1.400 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 5.331 1.901 0.000) 5.660 1.668 ( -0.394 2.456 0.000) 2.488 1.747 ( -1.575 -4.101 0.000) 4.393 1.952 ( -6.749 -0.435 0.000) 6.763 2.832 ( 12.655 -3.454 0.000) 13.117 2.847 ( 7.153 1.638 0.000) 7.339 3.045 ( -1.933 -0.150 0.000) 1.939 3.322 ( -8.848 -6.222 0.000) 10.817 3.842 ( 2.215 0.557 0.000) 2.284 3.976 ( -0.551 7.526 0.000) 7.546 4.248 ( 9.955 -4.475 0.000) 10.915 4.726 ( -10.293 -2.305 0.000) 10.548 4.989 ( 4.857 -5.486 0.000) 7.328 5.415 ( -14.877 -10.968 0.000) 18.483 6.135 ( -0.318 -7.816 0.000) 7.823 6.304 ( -8.580 -11.595 0.000) 14.425 8.213 ( 0.644 2.715 0.000) 2.791 8.226 ( -0.037 1.826 0.000) 1.826 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -5.830 -0.482 0.000) 5.850 1.570 ( 5.830 -0.482 0.000) 5.850 1.821 ( -5.716 0.398 0.000) 5.730 1.821 ( 5.716 0.398 0.000) 5.730 2.967 ( -4.170 -0.376 0.000) 4.187 2.967 ( 4.170 -0.376 0.000) 4.187 3.109 ( -11.688 -6.183 0.000) 13.223 3.109 ( 11.688 -6.183 0.000) 13.223 3.916 ( -4.205 2.989 0.000) 5.159 3.916 ( 4.205 2.989 0.000) 5.159 4.491 ( -12.355 -2.952 0.000) 12.702 4.491 ( 12.355 -2.952 0.000) 12.702 5.145 ( -10.687 -7.679 0.000) 13.160 5.145 ( 10.687 -7.679 0.000) 13.160 6.174 ( -4.083 -10.152 0.000) 10.942 6.174 ( 4.083 -10.152 0.000) 10.942 8.222 ( -0.315 2.513 0.000) 2.533 8.222 ( 0.315 2.513 0.000) 2.533 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 2.704 2.704 0.000) 3.824 1.635 ( -3.670 -3.670 0.000) 5.190 1.746 ( 2.435 2.435 0.000) 3.443 1.896 ( -4.156 -4.156 0.000) 5.877 2.859 ( 5.330 5.330 0.000) 7.538 2.909 ( 3.635 3.635 0.000) 5.141 3.027 ( -1.647 -1.647 0.000) 2.330 3.179 ( -7.686 -7.686 0.000) 10.870 3.894 ( 4.530 4.530 0.000) 6.406 4.115 ( -0.816 -0.816 0.000) 1.154 4.191 ( 5.638 5.638 0.000) 7.974 4.603 ( -8.656 -8.656 0.000) 12.241 4.953 ( 1.044 1.044 0.000) 1.476 5.202 ( -9.954 -9.954 0.000) 14.078 6.017 ( -3.351 -3.351 0.000) 4.740 6.100 ( -7.590 -7.590 0.000) 10.734 8.247 ( 0.808 0.808 0.000) 1.142 8.249 ( 0.555 0.555 0.000) 0.785 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -3.204 -0.107 0.000) 3.205 1.564 ( 3.204 -0.107 0.000) 3.205 1.810 ( -3.815 -1.005 0.000) 3.945 1.810 ( 3.815 -1.005 0.000) 3.945 2.974 ( -1.702 0.748 0.000) 1.859 2.974 ( 1.702 0.748 0.000) 1.859 3.015 ( -7.160 -2.996 0.000) 7.762 3.015 ( 7.160 -2.996 0.000) 7.762 4.011 ( -6.214 6.026 0.000) 8.656 4.011 ( 6.214 6.026 0.000) 8.656 4.397 ( -10.966 -5.633 0.000) 12.328 4.397 ( 10.966 -5.633 0.000) 12.328 5.027 ( -6.369 -4.209 0.000) 7.634 5.027 ( 6.369 -4.209 0.000) 7.634 6.003 ( -1.967 -5.969 0.000) 6.285 6.003 ( 1.967 -5.969 0.000) 6.285 8.254 ( -0.016 0.809 0.000) 0.809 8.254 ( 0.016 0.809 0.000) 0.809 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.941 ( 0.000 0.000 0.000) 0.000 5.941 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.000 -0.000 14.809) 14.809 0.320 ( -0.000 -0.000 14.809) 14.809 0.618 ( 0.000 0.000 30.165) 30.165 1.383 ( 0.000 0.000 -0.234) 0.234 1.383 ( 0.000 0.000 -0.234) 0.234 2.410 ( 0.000 0.000 5.865) 5.865 2.410 ( 0.000 0.000 5.865) 5.865 3.212 ( 0.000 0.000 -6.886) 6.886 3.899 ( -0.000 -0.000 -8.846) 8.846 3.899 ( 0.000 0.000 -8.846) 8.846 4.797 ( 0.000 0.000 -0.090) 0.090 5.221 ( 0.000 0.000 3.378) 3.378 5.221 ( 0.000 0.000 3.378) 3.378 5.375 ( 0.000 0.000 1.060) 1.060 6.737 ( 0.000 0.000 0.024) 0.024 7.306 ( 0.000 0.000 -0.543) 0.543 7.306 ( -0.000 -0.000 -0.543) 0.543 10.473 ( 0.000 0.000 0.435) 0.435 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 8.833 0.000 9.753) 13.158 0.499 ( 13.313 0.000 7.930) 15.495 0.914 ( 22.834 0.000 17.470) 28.751 1.383 ( 0.006 0.000 -0.201) 0.201 1.563 ( 16.045 0.000 0.962) 16.073 2.520 ( 10.411 0.000 5.792) 11.913 2.583 ( 9.873 0.000 -7.593) 12.455 3.175 ( -3.669 0.000 -5.997) 7.030 3.826 ( -5.059 0.000 -10.960) 12.071 3.934 ( 3.314 0.000 -8.482) 9.106 4.672 ( -12.543 0.000 14.837) 19.428 4.827 ( 1.367 0.000 -0.139) 1.374 5.269 ( 4.636 0.000 3.126) 5.592 6.657 ( 42.823 0.000 -38.391) 57.512 6.744 ( 6.074 0.000 -5.407) 8.132 7.274 ( -3.110 0.000 -0.522) 3.153 7.306 ( 0.126 0.000 -0.410) 0.429 9.677 ( -47.679 0.000 36.382) 59.975 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 12.437 0.000 1.156) 12.490 0.766 ( 11.865 0.000 3.200) 12.289 1.383 ( -0.066 0.000 -0.131) 0.146 1.426 ( 25.680 0.000 6.629) 26.522 1.970 ( 22.094 0.000 2.290) 22.212 2.787 ( 10.300 0.000 -9.156) 13.782 2.815 ( 17.646 0.000 5.272) 18.416 3.075 ( -5.225 0.000 -2.890) 5.971 3.708 ( -6.337 0.000 -14.227) 15.574 4.027 ( 5.385 0.000 -7.457) 9.198 4.479 ( -8.205 0.000 14.504) 16.664 4.825 ( -2.047 0.000 -0.835) 2.211 5.405 ( 8.445 0.000 2.476) 8.801 6.715 ( -1.260 0.000 0.476) 1.347 7.180 ( -6.026 0.000 -0.462) 6.044 7.217 ( 5.383 0.000 -12.709) 13.802 7.359 ( 8.654 0.000 -16.284) 18.441 8.881 ( -31.150 0.000 27.713) 41.693 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 12.160 0.000 -1.616) 12.267 0.976 ( 8.698 0.000 1.359) 8.804 1.379 ( -0.290 0.000 -0.065) 0.297 1.910 ( 19.627 0.000 -2.388) 19.772 2.421 ( 21.103 0.000 2.719) 21.278 2.901 ( -1.220 0.000 -2.088) 2.418 3.105 ( 11.415 0.000 -4.023) 12.103 3.209 ( 20.000 0.000 4.110) 20.418 3.581 ( -5.656 0.000 -13.899) 15.006 4.141 ( 5.351 0.000 -5.970) 8.017 4.303 ( -9.227 0.000 14.742) 17.392 4.738 ( -6.257 0.000 -1.836) 6.521 5.606 ( 10.938 0.000 1.680) 11.067 6.673 ( -2.898 0.000 0.639) 2.968 7.029 ( -8.555 0.000 -0.364) 8.563 7.172 ( -6.465 0.000 1.049) 6.550 7.508 ( 4.282 0.000 -16.178) 16.735 8.360 ( -20.018 0.000 13.922) 24.383 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 6.153 0.000 0.639) 6.186 1.133 ( 12.754 0.000 -3.031) 13.110 1.369 ( -0.761 0.000 -0.010) 0.761 2.126 ( 0.039 0.000 -9.953) 9.953 2.807 ( 16.300 0.000 3.436) 16.658 2.960 ( 8.691 0.000 7.207) 11.291 3.387 ( 14.095 0.000 -7.777) 16.098 3.498 ( -1.739 0.000 -8.879) 9.048 3.606 ( 18.155 0.000 2.551) 18.334 4.105 ( -9.695 0.000 13.355) 16.503 4.229 ( 2.914 0.000 -4.273) 5.172 4.576 ( -9.381 0.000 -2.954) 9.835 5.845 ( 12.151 0.000 0.979) 12.191 6.601 ( -3.757 0.000 0.059) 3.758 6.833 ( -10.513 0.000 -0.231) 10.516 6.976 ( -11.981 0.000 0.927) 12.016 7.567 ( 2.429 0.000 -9.441) 9.748 8.049 ( -11.036 0.000 5.696) 12.420 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 4.215 0.000 0.320) 4.227 1.346 ( -1.556 0.000 0.054) 1.557 1.408 ( 14.096 0.000 -4.481) 14.791 1.980 ( -11.758 0.000 -8.772) 14.670 3.091 ( 10.890 0.000 4.970) 11.971 3.156 ( 7.687 0.000 6.636) 10.155 3.498 ( 2.878 0.000 -5.903) 6.568 3.639 ( 6.143 0.000 -4.105) 7.389 3.934 ( 13.551 0.000 0.858) 13.578 3.959 ( -1.179 0.000 8.057) 8.143 4.245 ( -1.666 0.000 -2.549) 3.045 4.361 ( -11.505 0.000 -3.311) 11.972 6.099 ( 12.511 0.000 0.481) 12.520 6.542 ( -1.391 0.000 -1.073) 1.757 6.603 ( -11.778 0.000 -0.061) 11.778 6.730 ( -10.725 0.000 -1.105) 10.782 7.631 ( 4.009 0.000 -4.708) 6.183 7.869 ( -7.337 0.000 1.754) 7.544 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -2.705 0.000 0.152) 2.709 1.303 ( 2.705 0.000 0.152) 2.709 1.704 ( -14.443 0.000 -6.306) 15.760 1.704 ( 14.443 0.000 -6.306) 15.760 3.223 ( -1.558 0.000 5.716) 5.924 3.223 ( 1.558 0.000 5.716) 5.925 3.596 ( -5.929 0.000 -0.769) 5.979 3.596 ( 5.929 0.000 -0.769) 5.979 4.114 ( -12.034 0.000 -1.619) 12.143 4.114 ( 12.034 0.000 -1.619) 12.143 4.152 ( -7.579 0.000 -0.846) 7.626 4.152 ( 7.579 0.000 -0.846) 7.626 6.354 ( -12.387 0.000 0.159) 12.388 6.354 ( 12.387 0.000 0.159) 12.388 6.570 ( -4.566 0.000 -1.844) 4.924 6.570 ( 4.566 0.000 -1.844) 4.924 7.733 ( -5.895 0.000 -1.231) 6.022 7.733 ( 5.895 0.000 -1.231) 6.022 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 7.178 7.178 9.094) 13.629 0.518 ( 7.025 7.025 6.888) 12.090 1.172 ( 19.186 19.186 9.703) 28.816 1.545 ( 7.382 7.382 -0.174) 10.441 1.578 ( 8.501 8.501 2.267) 12.234 2.453 ( 1.897 1.897 5.795) 6.386 2.708 ( 7.265 7.265 -5.222) 11.525 3.139 ( -3.419 -3.419 -5.135) 7.053 3.843 ( -1.241 -1.241 -11.546) 11.678 3.918 ( 0.974 0.974 -9.040) 9.144 4.630 ( -5.243 -5.243 12.060) 14.157 4.879 ( 3.158 3.158 -0.495) 4.494 5.159 ( -2.664 -2.664 3.837) 5.377 6.726 ( -0.902 -0.902 0.180) 1.288 7.067 ( 23.753 23.753 -37.095) 50.044 7.203 ( -5.134 -5.134 -0.669) 7.292 7.354 ( 3.474 3.474 -1.888) 5.264 9.314 ( -27.679 -27.679 35.251) 52.677 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 11.165 5.132 0.803) 12.314 0.757 ( 13.831 0.651 4.076) 14.434 1.526 ( 5.053 12.979 -1.064) 13.969 1.607 ( 14.027 15.024 4.760) 21.098 1.966 ( 21.753 -0.302 2.606) 21.910 2.627 ( 13.354 -9.103 2.747) 16.393 2.889 ( 10.394 4.429 -3.387) 11.795 3.051 ( -4.150 -2.162 -2.102) 5.130 3.749 ( -6.200 2.889 -13.058) 14.741 3.999 ( 5.446 -2.287 -8.148) 10.064 4.483 ( -8.337 -1.126 12.262) 14.870 4.873 ( -3.176 4.926 -0.969) 5.941 5.245 ( 8.693 -11.789 2.551) 14.868 6.695 ( -2.004 -2.187 0.407) 2.994 7.069 ( -7.945 -7.994 -0.655) 11.290 7.299 ( 0.885 4.112 -4.282) 6.002 7.514 ( 9.676 12.173 -19.790) 25.168 8.756 ( -24.940 -11.133 23.791) 36.221 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 11.358 2.998 -1.812) 11.886 1.015 ( 10.549 3.473 1.528) 11.211 1.523 ( -1.364 12.825 -0.183) 12.898 1.958 ( 14.773 4.295 -3.414) 15.759 2.410 ( 20.853 -1.099 2.921) 21.085 2.853 ( 3.587 -5.617 -0.376) 6.675 3.044 ( 10.887 -6.677 1.029) 12.813 3.172 ( 14.678 1.372 0.081) 14.742 3.626 ( -5.062 3.157 -11.924) 13.333 4.113 ( 4.826 -2.316 -6.115) 8.127 4.304 ( -8.587 -1.006 12.388) 15.106 4.773 ( -6.467 3.378 -1.844) 7.525 5.449 ( 10.584 -12.603 1.126) 16.497 6.644 ( -2.940 -3.188 0.403) 4.355 6.878 ( -10.643 -11.000 -0.407) 15.311 7.235 ( -6.937 2.261 1.182) 7.391 7.642 ( 3.255 10.783 -13.929) 17.913 8.327 ( -16.347 -2.804 11.915) 20.422 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 11.821 1.476 -2.679) 12.210 1.187 ( 6.585 5.344 0.675) 8.508 1.488 ( -1.875 10.719 -0.306) 10.886 2.105 ( -1.418 -1.959 -9.574) 9.875 2.797 ( 16.600 -1.168 3.480) 17.001 2.946 ( 8.294 -1.308 6.837) 10.827 3.319 ( 12.070 -8.877 -5.847) 16.083 3.465 ( 10.172 0.083 -1.468) 10.278 3.604 ( 6.693 0.263 -2.552) 7.167 4.074 ( -8.340 -2.514 7.965) 11.803 4.245 ( 2.633 0.311 -1.843) 3.229 4.615 ( -8.756 3.677 -2.996) 9.958 5.668 ( 10.644 -14.546 0.354) 18.028 6.580 ( -3.287 -3.245 -0.445) 4.640 6.640 ( -12.084 -13.543 0.015) 18.151 7.026 ( -12.442 0.431 0.598) 12.464 7.684 ( 1.722 9.865 -8.246) 12.973 8.082 ( -8.456 2.936 5.037) 10.271 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 4.249 5.675 0.316) 7.096 1.376 ( 6.884 1.095 -1.496) 7.130 1.472 ( 3.784 7.400 -2.693) 8.737 1.957 ( -11.139 -2.204 -8.216) 14.015 3.078 ( 10.254 -1.507 4.660) 11.364 3.127 ( 7.273 -2.498 6.394) 10.001 3.464 ( 4.305 -4.251 -5.128) 7.931 3.620 ( 4.243 -1.669 -0.647) 4.605 3.839 ( 10.453 -5.535 2.947) 12.189 3.947 ( -0.605 -2.306 2.513) 3.464 4.278 ( 0.078 2.220 -2.402) 3.272 4.425 ( -9.313 5.364 -3.217) 11.218 5.886 ( 10.739 -17.167 0.067) 20.249 6.371 ( -12.893 -16.620 -0.046) 21.034 6.550 ( -0.047 -1.382 -1.469) 2.017 6.775 ( -10.996 -0.221 -1.602) 11.115 7.735 ( 3.447 8.896 -4.042) 10.361 7.940 ( -6.008 6.099 1.758) 8.740 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -2.854 5.732 0.165) 6.405 1.368 ( 2.854 5.732 0.165) 6.405 1.699 ( -13.232 -0.313 -5.957) 14.515 1.699 ( 13.232 -0.313 -5.957) 14.515 3.196 ( -1.046 -2.606 5.437) 6.119 3.196 ( 1.046 -2.606 5.437) 6.119 3.569 ( -5.784 -2.816 0.597) 6.461 3.569 ( 5.784 -2.816 0.597) 6.461 3.984 ( -2.798 -6.301 -1.364) 7.028 3.984 ( 2.798 -6.301 -1.364) 7.028 4.282 ( -2.830 6.578 -1.978) 7.430 4.282 ( 2.830 6.578 -1.978) 7.430 6.116 ( -11.840 -18.191 0.058) 21.705 6.116 ( 11.840 -18.191 0.058) 21.705 6.603 ( -5.480 -0.335 -2.371) 5.981 6.603 ( 5.480 -0.335 -2.371) 5.981 7.825 ( -5.194 7.774 -0.880) 9.391 7.825 ( 5.194 7.774 -0.880) 9.391 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 7.628 7.628 -0.652) 10.808 0.857 ( 10.599 10.599 4.069) 15.531 1.799 ( 8.877 8.877 -5.810) 13.834 1.927 ( 10.503 10.503 -0.161) 14.855 2.010 ( 11.377 11.377 7.615) 17.801 2.538 ( 1.851 1.851 5.201) 5.823 2.961 ( -0.702 -0.702 -1.606) 1.888 3.054 ( 6.611 6.611 -1.225) 9.429 3.768 ( -2.312 -2.312 -10.165) 10.678 3.981 ( 1.982 1.982 -9.334) 9.746 4.397 ( -6.994 -6.994 9.580) 13.770 5.002 ( 2.078 2.078 -3.669) 4.700 5.044 ( -2.482 -2.482 4.763) 5.917 6.629 ( -3.990 -3.990 0.405) 5.657 6.875 ( -10.833 -10.833 -0.878) 15.346 7.328 ( -1.806 -1.806 0.761) 2.665 7.742 ( 8.633 8.633 -15.638) 19.839 8.490 ( -13.157 -13.157 15.206) 24.030 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 9.042 5.328 -1.643) 10.623 1.115 ( 12.433 6.539 1.973) 14.185 1.824 ( -2.843 13.399 -3.645) 14.174 2.065 ( 4.029 6.690 -3.334) 8.492 2.378 ( 19.082 -2.152 3.769) 19.569 2.679 ( 9.832 -8.627 3.870) 13.641 2.961 ( 3.169 -0.995 3.457) 4.795 3.261 ( 12.184 6.776 -1.629) 14.036 3.681 ( -4.744 1.802 -7.569) 9.113 4.064 ( 4.427 -1.844 -7.455) 8.864 4.229 ( -8.055 -6.329 8.033) 13.018 4.869 ( -7.269 5.648 -0.918) 9.252 5.192 ( 8.243 -11.292 -0.174) 13.982 6.544 ( -3.998 -6.108 0.262) 7.305 6.626 ( -13.454 -13.303 -0.766) 18.936 7.208 ( -9.828 -5.263 1.997) 11.326 7.860 ( 3.223 9.175 -10.343) 14.197 8.268 ( -7.975 -2.512 7.624) 11.315 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 9.786 2.856 -1.846) 10.360 1.321 ( 7.529 7.129 0.685) 10.391 1.745 ( -4.335 12.076 -2.440) 13.061 2.059 ( -4.717 -1.614 -6.544) 8.227 2.742 ( 15.941 -4.364 3.367) 16.867 2.897 ( 11.224 -5.129 4.777) 13.232 3.100 ( 8.941 -8.063 2.206) 12.240 3.522 ( 11.762 4.925 -2.130) 12.928 3.617 ( -0.237 0.757 -1.025) 1.296 4.005 ( -8.035 -4.382 3.505) 9.800 4.216 ( 4.724 -2.996 -3.551) 6.626 4.714 ( -7.976 5.538 -2.730) 10.086 5.352 ( 7.396 -14.814 -0.686) 16.572 6.326 ( -15.475 -15.543 -0.426) 21.938 6.479 ( -2.230 -7.011 -0.469) 7.372 6.958 ( -13.412 -6.878 0.233) 15.075 7.899 ( 1.311 9.802 -6.427) 11.794 8.152 ( -4.071 3.483 3.723) 6.524 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 8.899 0.834 -1.935) 9.145 1.438 ( 4.479 7.390 0.194) 8.643 1.665 ( -2.780 9.511 -2.591) 10.242 1.902 ( -9.541 -2.345 -5.579) 11.299 3.005 ( 9.339 -5.447 4.107) 11.565 3.086 ( 5.730 -1.205 5.213) 7.839 3.292 ( 9.498 -11.893 -0.479) 15.228 3.579 ( -2.181 -2.504 4.580) 5.657 3.778 ( 9.017 -0.176 -0.572) 9.037 3.888 ( -1.589 -2.923 -1.074) 3.496 4.306 ( 3.878 0.121 -3.281) 5.081 4.546 ( -8.157 5.915 -3.560) 10.686 5.507 ( 8.292 -18.157 -0.737) 19.975 6.004 ( -15.502 -18.019 -0.092) 23.770 6.465 ( 1.080 -6.583 -1.747) 6.896 6.702 ( -10.767 -6.524 -1.960) 12.741 7.934 ( 2.378 9.407 -3.251) 10.233 8.075 ( -3.763 6.219 1.503) 7.422 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -1.267 5.153 -0.634) 5.344 1.494 ( 1.267 5.153 -0.634) 5.344 1.707 ( -7.961 1.789 -4.155) 9.157 1.707 ( 7.961 1.789 -4.155) 9.157 3.122 ( -2.033 -4.389 4.563) 6.650 3.122 ( 2.033 -4.389 4.563) 6.650 3.470 ( -7.569 -6.928 3.245) 10.762 3.470 ( 7.569 -6.928 3.245) 10.762 3.889 ( -1.820 -2.744 -2.186) 3.952 3.889 ( 1.820 -2.744 -2.186) 3.952 4.398 ( -5.813 4.509 -3.109) 7.987 4.398 ( 5.813 4.509 -3.109) 7.987 5.714 ( -12.237 -19.471 -0.319) 22.999 5.714 ( 12.237 -19.471 -0.319) 22.999 6.532 ( -5.708 -6.176 -2.584) 8.798 6.532 ( 5.708 -6.176 -2.584) 8.798 7.997 ( -3.637 8.061 -0.656) 8.868 7.997 ( 3.637 8.061 -0.656) 8.868 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 6.526 6.526 -1.171) 9.303 1.285 ( 9.499 9.499 1.526) 13.520 1.927 ( -1.813 -1.813 -10.914) 11.211 2.262 ( 0.232 0.232 6.308) 6.317 2.351 ( 9.655 9.655 -0.103) 13.654 2.591 ( 1.068 1.068 4.403) 4.655 2.990 ( 3.362 3.362 4.646) 6.647 3.438 ( 10.075 10.075 -1.411) 14.318 3.683 ( -1.757 -1.757 -2.340) 3.412 4.063 ( 1.716 1.716 -8.474) 8.814 4.067 ( -8.400 -8.400 4.532) 12.715 4.974 ( -0.986 -0.986 4.838) 5.035 5.005 ( -2.216 -2.216 -7.068) 7.732 6.336 ( -14.910 -14.910 -0.950) 21.107 6.417 ( -5.860 -5.860 0.278) 8.292 7.027 ( -11.765 -11.765 1.418) 16.698 7.999 ( 4.546 4.546 -7.380) 9.788 8.232 ( -1.119 -1.119 4.365) 4.644 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 7.288 4.036 -0.806) 8.370 1.465 ( 7.318 6.739 0.479) 9.960 1.846 ( -5.082 -2.421 -9.830) 11.328 2.122 ( -8.897 6.288 3.572) 11.466 2.649 ( 14.210 -2.995 1.770) 14.630 2.727 ( 11.558 -7.686 3.625) 14.346 3.063 ( 2.834 1.597 4.235) 5.340 3.616 ( -3.028 -1.459 4.401) 5.538 3.658 ( 9.099 8.066 -2.952) 12.512 3.901 ( -6.416 -5.128 -0.110) 8.214 4.143 ( 5.338 -3.465 -6.082) 8.803 4.821 ( -8.139 4.268 -3.437) 9.812 5.087 ( 4.222 -10.858 -0.797) 11.677 6.013 ( -16.569 -14.835 -0.712) 22.251 6.323 ( -2.942 -7.583 -0.178) 8.136 6.763 ( -13.029 -11.547 -0.284) 17.412 8.061 ( 1.928 5.857 -5.044) 7.967 8.211 ( -1.191 2.059 2.541) 3.481 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 7.267 1.615 -1.095) 7.524 1.575 ( 3.130 5.451 -0.387) 6.298 1.748 ( -3.395 -1.704 -6.702) 7.704 1.934 ( -8.964 5.008 1.699) 10.408 2.894 ( 9.354 -4.405 2.671) 10.679 3.018 ( 15.226 -10.205 2.521) 18.502 3.087 ( -0.534 -1.888 3.503) 4.015 3.498 ( -7.846 -5.630 6.056) 11.399 3.810 ( 3.529 2.023 -3.648) 5.463 3.853 ( 2.230 0.742 -0.914) 2.522 4.276 ( 7.753 -2.928 -4.444) 9.404 4.646 ( -8.977 3.194 -5.129) 10.821 5.183 ( 5.960 -12.822 -0.396) 14.145 5.667 ( -16.696 -14.428 -0.284) 22.068 6.303 ( 1.063 -8.605 -1.103) 8.741 6.524 ( -9.841 -10.472 -1.630) 14.463 8.095 ( 1.686 6.073 -2.877) 6.929 8.178 ( -1.980 3.719 0.963) 4.322 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -5.201 0.741 -2.261) 5.719 1.548 ( 5.201 0.741 -2.261) 5.719 1.776 ( -5.793 3.812 -0.898) 6.992 1.776 ( 5.793 3.812 -0.898) 6.992 3.035 ( -4.519 -3.600 3.267) 6.637 3.035 ( 4.519 -3.600 3.267) 6.637 3.300 ( -11.579 -9.023 3.553) 15.103 3.300 ( 11.579 -9.023 3.553) 15.103 3.867 ( -1.938 0.334 -1.919) 2.747 3.867 ( 1.938 0.334 -1.919) 2.747 4.456 ( -9.364 0.813 -4.697) 10.508 4.456 ( 9.364 0.813 -4.697) 10.508 5.363 ( -12.078 -14.031 -0.250) 18.515 5.363 ( 12.078 -14.031 -0.250) 18.515 6.368 ( -5.326 -9.390 -1.830) 10.949 6.368 ( 5.326 -9.390 -1.830) 10.949 8.134 ( -2.139 5.139 -0.837) 5.629 8.134 ( 2.139 5.139 -0.837) 5.629 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 4.902 4.902 0.120) 6.933 1.590 ( 5.238 5.238 -0.075) 7.408 1.758 ( -4.827 -4.827 -8.241) 10.702 2.140 ( -5.098 -5.098 4.894) 8.713 2.676 ( 3.997 3.997 3.067) 6.431 2.695 ( 6.583 6.583 0.314) 9.315 3.092 ( 0.509 0.509 3.339) 3.415 3.532 ( -6.698 -6.698 5.850) 11.133 3.821 ( 0.312 0.312 -3.310) 3.340 3.843 ( 6.603 6.603 -2.047) 9.560 4.101 ( 0.106 0.106 -5.537) 5.540 4.823 ( -6.350 -6.350 -8.906) 12.648 4.954 ( -0.070 -0.070 3.335) 3.336 5.714 ( -14.658 -14.658 -0.819) 20.746 6.191 ( -4.820 -4.820 0.174) 6.819 6.513 ( -12.088 -12.088 -0.590) 17.105 8.146 ( 2.729 2.729 -3.877) 5.471 8.235 ( 0.337 0.337 1.476) 1.551 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 5.038 2.730 0.306) 5.739 1.642 ( -3.011 0.382 -3.072) 4.318 1.709 ( 3.443 -0.270 -2.164) 4.076 1.985 ( -8.527 -1.000 2.562) 8.959 2.855 ( 10.940 -2.489 1.830) 11.368 2.857 ( 8.979 -0.376 1.291) 9.079 3.072 ( -2.349 -0.791 2.486) 3.510 3.358 ( -9.963 -7.642 3.553) 13.049 3.832 ( 2.272 1.392 -1.378) 3.000 3.942 ( 0.456 6.641 -2.984) 7.295 4.197 ( 9.470 -4.435 -4.794) 11.503 4.645 ( -9.950 -3.737 -8.051) 13.334 5.002 ( 4.199 -4.736 1.374) 6.477 5.410 ( -14.618 -11.078 -0.493) 18.348 6.136 ( -0.478 -7.094 0.130) 7.112 6.297 ( -8.488 -10.891 -0.556) 13.819 8.185 ( 1.385 2.916 -2.585) 4.136 8.229 ( -0.743 1.414 0.267) 1.619 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -4.512 0.608 -1.211) 4.711 1.557 ( 4.512 0.608 -1.211) 4.711 1.823 ( -6.941 0.453 0.187) 6.959 1.823 ( 6.941 0.453 0.187) 6.959 2.987 ( -4.655 -1.065 1.863) 5.126 2.987 ( 4.655 -1.065 1.863) 5.126 3.129 ( -12.061 -7.014 2.014) 14.097 3.129 ( 12.061 -7.014 2.014) 14.097 3.900 ( -3.584 2.957 -1.608) 4.916 3.900 ( 3.584 2.957 -1.608) 4.916 4.424 ( -11.452 -3.786 -6.478) 13.691 4.424 ( 11.452 -3.786 -6.478) 13.691 5.146 ( -10.250 -7.599 0.180) 12.761 5.146 ( 10.250 -7.599 0.180) 12.761 6.171 ( -3.860 -9.155 -0.241) 9.938 6.171 ( 3.860 -9.155 -0.241) 9.938 8.210 ( -1.088 2.360 -1.138) 2.837 8.210 ( 1.088 2.360 -1.138) 2.837 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 3.106 3.106 1.661) 4.697 1.617 ( -1.766 -1.766 -1.662) 3.000 1.737 ( 2.286 2.286 -0.822) 3.335 1.911 ( -5.242 -5.242 1.453) 7.554 2.873 ( 4.821 4.821 1.238) 6.930 2.913 ( 3.777 3.777 0.393) 5.356 3.043 ( -2.152 -2.152 1.415) 3.356 3.194 ( -8.259 -8.259 1.561) 11.783 3.887 ( 4.114 4.114 -0.927) 5.892 4.093 ( -0.126 -0.126 -2.128) 2.136 4.118 ( 4.649 4.649 -6.892) 9.525 4.513 ( -8.433 -8.433 -8.628) 14.719 4.963 ( 0.406 0.406 0.921) 1.086 5.195 ( -9.912 -9.912 -0.611) 14.031 6.031 ( -2.903 -2.903 1.321) 4.313 6.109 ( -6.928 -6.928 0.841) 9.834 8.224 ( 1.136 1.136 -2.090) 2.636 8.243 ( 0.116 0.116 -0.529) 0.554 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -2.241 1.163 1.170) 2.783 1.577 ( 2.241 1.163 1.170) 2.783 1.805 ( -4.490 -1.556 -0.341) 4.764 1.805 ( 4.490 -1.556 -0.341) 4.764 2.981 ( -2.779 -0.042 0.576) 2.838 2.981 ( 2.779 -0.042 0.576) 2.838 3.026 ( -7.258 -2.911 1.054) 7.891 3.026 ( 7.258 -2.911 1.054) 7.891 3.992 ( -5.582 5.916 -2.084) 8.397 3.992 ( 5.582 5.916 -2.084) 8.397 4.317 ( -10.277 -6.193 -7.459) 14.129 4.317 ( 10.277 -6.193 -7.459) 14.129 5.025 ( -5.937 -4.509 -0.169) 7.457 5.025 ( 5.937 -4.509 -0.169) 7.457 6.020 ( -1.811 -5.113 1.631) 5.664 6.020 ( 1.811 -5.113 1.631) 5.664 8.239 ( -0.441 0.727 -1.359) 1.603 8.239 ( 0.441 0.727 -1.359) 1.603 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 0.000 2.698) 2.698 1.592 ( 0.000 0.000 2.698) 2.698 1.785 ( 0.000 0.000 -1.156) 1.156 1.785 ( 0.000 0.000 -1.156) 1.156 2.974 ( 0.000 0.000 -0.324) 0.324 2.974 ( 0.000 0.000 -0.324) 0.324 3.005 ( 0.000 0.000 1.291) 1.291 3.005 ( 0.000 0.000 1.291) 1.291 4.096 ( 0.000 0.000 -0.845) 0.845 4.096 ( 0.000 0.000 -0.845) 0.845 4.212 ( -0.000 -0.000 -9.374) 9.374 4.212 ( 0.000 0.000 -9.374) 9.374 4.974 ( 0.000 0.000 -0.515) 0.515 4.974 ( 0.000 0.000 -0.515) 0.515 5.968 ( 0.000 0.000 2.482) 2.482 5.968 ( 0.000 0.000 2.482) 2.482 8.246 ( 0.000 0.000 -1.434) 1.434 8.246 ( 0.000 0.000 -1.434) 1.434 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.000 9.707) 9.707 0.568 ( -0.000 -0.000 9.707) 9.707 1.177 ( -0.000 0.000 25.271) 25.271 1.378 ( 0.000 0.000 -0.265) 0.265 1.378 ( 0.000 0.000 -0.265) 0.265 2.577 ( -0.000 0.000 10.459) 10.459 2.577 ( 0.000 0.000 10.459) 10.459 3.026 ( 0.000 -0.000 -11.167) 11.167 3.671 ( 0.000 -0.000 -13.264) 13.264 3.671 ( 0.000 0.000 -13.264) 13.264 4.795 ( 0.000 0.000 -0.090) 0.090 5.295 ( 0.000 0.000 3.544) 3.544 5.295 ( 0.000 0.000 3.544) 3.544 5.400 ( -0.000 0.000 1.243) 1.243 6.737 ( -0.000 -0.000 0.030) 0.030 7.293 ( -0.000 0.000 -0.686) 0.686 7.293 ( 0.000 0.000 -0.686) 0.686 10.484 ( -0.000 0.000 0.541) 0.541 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 4.735 0.000 13.548) 14.352 0.658 ( 7.736 0.000 7.016) 10.443 1.200 ( 7.930 0.000 8.260) 11.450 1.379 ( 0.077 0.000 -0.222) 0.235 1.637 ( 19.489 0.000 8.033) 21.079 2.578 ( 1.479 0.000 5.848) 6.032 2.684 ( 10.083 0.000 10.297) 14.412 3.011 ( -1.399 0.000 -9.852) 9.951 3.577 ( -7.344 0.000 -13.738) 15.578 3.714 ( 4.090 0.000 -12.892) 13.525 4.813 ( 0.664 0.000 -0.078) 0.669 4.908 ( -11.926 0.000 7.833) 14.269 5.338 ( 4.153 0.000 3.316) 5.314 6.164 ( 40.124 0.000 -12.718) 42.092 6.738 ( -0.006 0.000 0.180) 0.180 7.261 ( -3.062 0.000 -0.660) 3.132 7.299 ( 0.567 0.000 -0.322) 0.652 10.072 ( -34.655 0.000 9.529) 35.942 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 5.795 0.000 10.846) 12.297 0.838 ( 8.958 0.000 3.471) 9.607 1.380 ( 0.017 0.000 -0.135) 0.137 1.478 ( 16.354 0.000 -3.095) 16.644 2.082 ( 22.805 0.000 9.049) 24.535 2.664 ( 6.673 0.000 -1.864) 6.929 2.964 ( 16.507 0.000 9.440) 19.016 2.985 ( -0.261 0.000 -5.835) 5.841 3.427 ( -6.474 0.000 -13.800) 15.243 3.829 ( 6.886 0.000 -11.713) 13.588 4.717 ( -7.518 0.000 8.867) 11.625 4.807 ( -2.877 0.000 -0.741) 2.971 5.461 ( 7.657 0.000 2.706) 8.121 6.729 ( -0.667 0.000 0.838) 1.071 6.826 ( 23.196 0.000 -16.033) 28.198 7.168 ( -5.932 0.000 -0.584) 5.961 7.305 ( -0.540 0.000 0.293) 0.615 9.289 ( -38.163 0.000 13.595) 40.512 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 8.541 0.000 4.282) 9.554 1.008 ( 7.491 0.000 1.597) 7.659 1.378 ( -0.223 0.000 -0.057) 0.231 1.780 ( 11.259 0.000 -10.291) 15.253 2.535 ( 20.566 0.000 7.995) 22.065 2.833 ( 9.688 0.000 -3.359) 10.254 3.041 ( 6.301 0.000 -3.092) 7.019 3.327 ( 18.122 0.000 7.579) 19.643 3.338 ( -1.547 0.000 -10.079) 10.197 3.980 ( 7.389 0.000 -9.697) 12.191 4.546 ( -9.517 0.000 9.188) 13.229 4.699 ( -7.537 0.000 -1.756) 7.739 5.645 ( 10.108 0.000 1.912) 10.287 6.690 ( -3.111 0.000 0.925) 3.246 7.021 ( -8.419 0.000 -0.460) 8.431 7.146 ( 6.489 0.000 -7.195) 9.689 7.260 ( -1.887 0.000 -4.314) 4.709 8.596 ( -28.175 0.000 9.151) 29.624 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 10.230 0.000 -0.404) 10.238 1.142 ( 5.638 0.000 0.777) 5.691 1.369 ( -0.700 0.000 0.005) 0.700 1.889 ( -0.724 0.000 -12.721) 12.741 2.910 ( 16.308 0.000 5.529) 17.219 3.071 ( 12.700 0.000 3.443) 13.159 3.209 ( 8.586 0.000 -7.383) 11.324 3.390 ( 6.915 0.000 -3.409) 7.710 3.681 ( 15.907 0.000 4.957) 16.661 4.114 ( 5.203 0.000 -7.039) 8.754 4.325 ( -11.708 0.000 8.368) 14.391 4.511 ( -10.496 0.000 -3.103) 10.945 5.868 ( 11.482 0.000 1.158) 11.540 6.605 ( -4.855 0.000 0.254) 4.861 6.827 ( -10.336 0.000 -0.291) 10.340 6.991 ( -14.170 0.000 0.505) 14.179 7.372 ( 7.337 0.000 -9.138) 11.719 8.155 ( -15.517 0.000 4.529) 16.164 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 3.959 0.000 0.395) 3.979 1.317 ( 11.785 0.000 -3.858) 12.401 1.347 ( -1.471 0.000 0.077) 1.473 1.781 ( -8.758 0.000 -10.068) 13.344 3.204 ( 11.639 0.000 5.430) 12.843 3.289 ( 7.398 0.000 5.797) 9.399 3.385 ( 9.167 0.000 -4.721) 10.311 3.568 ( 7.630 0.000 -2.938) 8.176 3.962 ( 11.205 0.000 1.986) 11.379 4.099 ( -8.704 0.000 5.562) 10.329 4.177 ( 0.671 0.000 -4.084) 4.139 4.284 ( -11.232 0.000 -3.816) 11.863 6.110 ( 12.057 0.000 0.584) 12.071 6.518 ( -2.784 0.000 -1.172) 3.021 6.602 ( -11.555 0.000 -0.078) 11.555 6.700 ( -12.440 0.000 -1.783) 12.567 7.527 ( 8.010 0.000 -5.101) 9.496 7.903 ( -10.363 0.000 1.514) 10.473 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -2.560 0.000 0.192) 2.568 1.307 ( 2.560 0.000 0.192) 2.568 1.563 ( -11.861 0.000 -6.851) 13.697 1.563 ( 11.861 0.000 -6.851) 13.697 3.348 ( -1.975 0.000 5.890) 6.212 3.348 ( 1.975 0.000 5.890) 6.212 3.573 ( -7.300 0.000 -1.377) 7.429 3.573 ( 7.300 0.000 -1.377) 7.429 4.079 ( -7.099 0.000 -1.542) 7.265 4.079 ( 7.099 0.000 -1.542) 7.265 4.132 ( -5.238 0.000 -1.057) 5.344 4.132 ( 5.238 0.000 -1.057) 5.344 6.358 ( -12.086 0.000 0.195) 12.087 6.358 ( 12.086 0.000 0.195) 12.087 6.526 ( -4.222 0.000 -2.312) 4.814 6.526 ( 4.222 0.000 -2.312) 4.814 7.704 ( -9.205 0.000 -1.541) 9.333 7.704 ( 9.205 0.000 -1.541) 9.333 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 4.678 4.678 7.847) 10.264 0.724 ( 2.161 2.161 12.547) 12.913 1.277 ( 9.385 9.385 -0.789) 13.295 1.542 ( 7.433 7.433 -0.149) 10.513 1.714 ( 11.631 11.631 11.260) 19.934 2.613 ( 1.570 1.570 9.883) 10.129 2.703 ( 5.479 5.479 4.800) 9.114 2.998 ( -1.079 -1.079 -8.335) 8.474 3.585 ( -2.098 -2.098 -14.035) 14.345 3.690 ( 0.982 0.982 -12.988) 13.062 4.803 ( -2.776 -2.776 3.553) 5.295 4.892 ( -1.155 -1.155 3.182) 3.577 5.241 ( -2.303 -2.303 3.818) 5.018 6.561 ( 27.736 27.736 -15.226) 42.076 6.731 ( -0.716 -0.716 0.312) 1.060 7.187 ( -5.265 -5.265 -0.851) 7.494 7.349 ( 2.668 2.668 0.100) 3.774 9.761 ( -27.114 -27.114 12.676) 40.386 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 5.245 2.640 7.833) 9.789 0.847 ( 9.997 1.378 4.414) 11.014 1.479 ( 6.460 8.874 -4.083) 11.711 1.644 ( 6.902 13.514 -1.124) 15.216 2.091 ( 21.390 1.352 9.398) 23.403 2.677 ( 5.646 0.445 2.716) 6.281 2.911 ( 12.463 -2.221 5.016) 13.617 2.989 ( 1.796 0.462 -3.064) 3.582 3.480 ( -5.738 4.231 -13.531) 15.294 3.790 ( 7.083 -3.292 -12.045) 14.356 4.692 ( -7.105 -3.200 8.023) 11.185 4.848 ( -3.842 3.884 -1.284) 5.612 5.303 ( 6.799 -11.150 2.795) 13.355 6.706 ( -1.761 -2.314 0.593) 2.968 7.045 ( 10.393 9.700 -9.668) 17.193 7.056 ( -0.233 -1.379 -4.674) 4.879 7.388 ( 0.794 5.253 -0.061) 5.313 9.120 ( -32.283 -15.311 12.710) 37.923 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 8.507 1.715 2.325) 8.984 1.050 ( 8.991 3.916 1.826) 9.975 1.520 ( -0.590 11.598 -0.116) 11.614 1.818 ( 7.256 4.076 -9.798) 12.855 2.524 ( 20.027 -1.098 7.668) 21.472 2.835 ( 9.402 -0.473 -0.870) 9.454 3.040 ( 6.284 -0.470 -1.545) 6.488 3.231 ( 14.037 -4.063 4.481) 15.285 3.415 ( 1.422 4.224 -7.824) 9.004 3.946 ( 7.639 -2.968 -9.911) 12.860 4.523 ( -9.413 -3.196 8.794) 13.273 4.728 ( -7.727 3.024 -2.362) 8.627 5.474 ( 9.363 -13.464 1.204) 16.443 6.655 ( -3.299 -3.554 0.589) 4.885 6.867 ( -10.316 -11.401 -0.603) 15.387 7.248 ( -1.712 5.287 -0.815) 5.616 7.398 ( 3.439 11.404 -8.851) 14.840 8.532 ( -23.445 -5.610 8.118) 25.437 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 10.243 1.522 -1.142) 10.419 1.203 ( 5.963 5.346 0.749) 8.044 1.489 ( -2.144 10.271 0.520) 10.506 1.879 ( -1.669 -0.586 -12.124) 12.253 2.898 ( 16.494 -1.506 5.534) 17.462 3.057 ( 11.478 -1.473 3.804) 12.181 3.201 ( 8.438 -1.241 -5.051) 9.912 3.409 ( 7.262 1.806 -3.121) 8.107 3.627 ( 14.707 -3.828 3.972) 15.707 4.077 ( 3.994 -2.808 -6.014) 7.747 4.315 ( -9.953 -2.312 6.827) 12.288 4.544 ( -9.813 3.313 -3.680) 10.992 5.675 ( 10.068 -15.761 0.270) 18.704 6.574 ( -4.600 -3.943 -0.159) 6.061 6.636 ( -11.717 -13.586 -0.343) 17.944 7.037 ( -14.999 0.222 0.366) 15.006 7.513 ( 6.062 11.608 -8.057) 15.375 8.177 ( -12.122 2.051 4.190) 12.989 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 4.011 5.565 0.316) 6.867 1.322 ( 10.694 0.631 -3.248) 11.194 1.441 ( -2.089 8.259 -0.177) 8.521 1.769 ( -8.322 -0.963 -9.620) 12.757 3.189 ( 10.978 -1.898 5.590) 12.465 3.255 ( 6.906 -2.988 5.518) 9.331 3.381 ( 9.530 -0.952 -3.080) 10.060 3.578 ( 7.268 1.095 -2.590) 7.793 3.889 ( 9.417 -5.767 2.079) 11.236 4.020 ( -7.801 -5.308 3.751) 10.154 4.216 ( -0.209 1.549 -3.250) 3.606 4.347 ( -8.582 4.920 -4.166) 10.734 5.887 ( 10.698 -18.103 0.023) 21.028 6.371 ( -12.640 -16.441 0.027) 20.738 6.515 ( -1.635 -2.169 -1.816) 3.267 6.735 ( -12.871 -0.879 -2.204) 13.088 7.646 ( 7.104 9.922 -4.343) 12.953 7.976 ( -8.644 6.112 1.607) 10.708 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -2.897 5.647 0.323) 6.355 1.373 ( 2.897 5.647 0.323) 6.355 1.565 ( -10.913 0.510 -6.608) 12.768 1.565 ( 10.913 0.510 -6.608) 12.768 3.316 ( -1.355 -3.152 5.724) 6.673 3.316 ( 1.355 -3.152 5.724) 6.673 3.578 ( -7.807 0.259 0.120) 7.812 3.578 ( 7.807 0.259 0.120) 7.812 3.959 ( -1.575 -6.993 -0.759) 7.208 3.959 ( 1.575 -6.993 -0.759) 7.208 4.231 ( -2.711 5.071 -2.910) 6.445 4.231 ( 2.711 5.071 -2.910) 6.445 6.117 ( -11.863 -18.483 0.128) 21.963 6.117 ( 11.863 -18.483 0.128) 21.963 6.547 ( -5.181 -1.049 -2.948) 6.053 6.547 ( 5.181 -1.049 -2.948) 6.053 7.804 ( -8.179 8.287 -1.116) 11.697 7.804 ( 8.179 8.287 -1.116) 11.697 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 4.941 4.941 3.065) 7.630 0.949 ( 8.931 8.931 4.473) 13.399 1.649 ( 5.782 5.782 -8.864) 12.060 1.925 ( 10.517 10.517 -0.075) 14.873 2.183 ( 9.520 9.520 8.797) 16.083 2.677 ( 1.210 1.210 8.289) 8.463 2.940 ( 3.626 3.626 -0.070) 5.129 3.044 ( 6.436 6.436 0.577) 9.120 3.542 ( 0.108 0.108 -12.070) 12.071 3.755 ( 2.230 2.230 -12.213) 12.614 4.579 ( -7.469 -7.469 8.128) 13.328 4.911 ( -0.343 -0.343 -5.031) 5.054 5.142 ( -2.151 -2.151 4.447) 5.388 6.640 ( -3.942 -3.942 0.655) 5.613 6.854 ( -10.933 -10.933 -1.135) 15.503 7.319 ( 5.850 5.850 -2.883) 8.761 7.501 ( 6.900 6.900 -6.995) 12.006 8.741 ( -19.364 -19.364 9.637) 29.031 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 7.810 4.900 0.149) 9.221 1.161 ( 10.338 6.758 2.302) 12.563 1.704 ( 0.112 3.640 -8.003) 8.793 2.006 ( -0.997 15.141 -1.971) 15.301 2.483 ( 17.144 -3.260 6.041) 18.467 2.774 ( 8.242 -5.201 5.272) 11.080 3.031 ( 5.447 1.077 2.880) 6.255 3.248 ( 12.019 5.525 0.804) 13.252 3.516 ( -0.300 5.409 -8.264) 9.882 3.877 ( 7.848 -3.102 -10.439) 13.423 4.400 ( -9.770 -8.494 8.412) 15.439 4.807 ( -7.887 3.776 -5.143) 10.145 5.208 ( 6.034 -10.928 1.607) 12.587 6.552 ( -4.564 -6.123 0.456) 7.651 6.607 ( -13.068 -13.617 -1.032) 18.901 7.256 ( -10.436 -4.885 2.558) 11.803 7.652 ( 6.356 11.449 -9.766) 16.336 8.406 ( -12.232 -5.635 5.909) 14.707 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 9.200 3.569 -1.404) 9.968 1.336 ( 6.559 7.064 0.666) 9.662 1.672 ( -2.785 3.569 -4.826) 6.617 1.932 ( -5.718 8.720 -5.002) 11.566 2.827 ( 15.861 -5.564 4.546) 17.412 2.992 ( 12.033 -6.400 4.353) 14.307 3.150 ( 5.812 -2.010 2.097) 6.497 3.467 ( 8.084 4.168 -2.939) 9.558 3.605 ( 9.561 2.429 0.337) 9.871 4.015 ( 2.916 -3.234 -4.706) 6.412 4.204 ( -7.026 -8.315 4.639) 11.834 4.627 ( -9.255 4.008 -5.862) 11.666 5.341 ( 6.654 -14.968 -0.373) 16.385 6.316 ( -14.935 -15.884 -0.566) 21.811 6.469 ( -3.505 -6.915 -0.467) 7.767 6.961 ( -16.329 -7.369 0.079) 17.915 7.760 ( 4.684 11.146 -6.754) 13.849 8.228 ( -6.358 2.490 3.510) 7.677 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 8.642 1.524 -2.493) 9.123 1.440 ( 3.956 6.927 -0.176) 7.979 1.607 ( -2.951 4.672 -2.884) 6.233 1.786 ( -8.143 5.107 -5.150) 10.905 3.100 ( 9.887 -6.593 4.737) 12.793 3.199 ( 5.304 -2.183 5.318) 7.822 3.303 ( 11.327 -7.552 1.467) 13.692 3.614 ( 5.847 2.317 -1.450) 6.454 3.800 ( 6.692 -1.608 1.332) 7.010 3.892 ( -9.420 -7.267 3.310) 12.349 4.219 ( 4.304 -1.356 -4.807) 6.593 4.445 ( -7.993 4.077 -6.322) 10.976 5.491 ( 8.509 -18.529 -0.804) 20.405 6.002 ( -15.343 -18.239 -0.097) 23.835 6.425 ( -0.354 -6.269 -1.955) 6.576 6.655 ( -12.442 -6.453 -2.442) 14.227 7.861 ( 5.406 9.892 -3.631) 11.844 8.107 ( -5.911 5.863 1.511) 8.462 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -2.780 2.317 -1.772) 4.030 1.470 ( 2.780 2.317 -1.772) 4.030 1.623 ( -6.322 6.001 -3.486) 9.388 1.623 ( 6.322 6.001 -3.486) 9.388 3.224 ( -2.355 -5.495 4.989) 7.787 3.224 ( 2.355 -5.495 4.989) 7.787 3.554 ( -11.185 -3.977 4.692) 12.765 3.554 ( 11.185 -3.977 4.692) 12.765 3.836 ( -2.698 -3.911 -2.705) 5.468 3.836 ( 2.698 -3.911 -2.705) 5.468 4.313 ( -5.102 2.666 -5.068) 7.670 4.313 ( 5.102 2.666 -5.068) 7.670 5.708 ( -12.778 -19.774 -0.291) 23.545 5.708 ( 12.778 -19.774 -0.291) 23.545 6.472 ( -5.362 -5.761 -3.031) 8.434 6.472 ( 5.362 -5.761 -3.031) 8.434 7.981 ( -6.193 8.050 -0.844) 10.192 7.981 ( 6.193 8.050 -0.844) 10.192 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 6.669 6.669 -0.712) 9.458 1.320 ( 8.333 8.333 1.751) 11.914 1.707 ( -1.975 -1.975 -10.471) 10.837 2.351 ( 9.784 9.784 0.101) 13.836 2.378 ( -0.143 -0.143 5.190) 5.194 2.706 ( 0.481 0.481 6.601) 6.636 3.090 ( 3.793 3.793 4.608) 7.072 3.410 ( 9.270 9.270 -1.098) 13.156 3.610 ( 3.233 3.233 -4.701) 6.558 3.864 ( 2.856 2.856 -10.445) 11.199 4.196 ( -10.890 -10.890 8.134) 17.416 4.819 ( -4.166 -4.166 -10.891) 12.383 5.074 ( -1.266 -1.266 4.619) 4.954 6.313 ( -14.894 -14.894 -1.252) 21.101 6.424 ( -6.071 -6.071 0.402) 8.595 7.059 ( -13.401 -13.401 1.629) 19.021 7.838 ( 6.784 6.784 -7.938) 12.452 8.320 ( -2.941 -2.941 4.140) 5.868 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 7.305 4.981 -0.940) 8.892 1.475 ( 6.223 6.260 0.398) 8.836 1.654 ( -2.689 -2.904 -8.704) 9.562 2.173 ( -10.624 10.847 1.780) 15.287 2.696 ( 14.901 -5.786 2.580) 16.192 2.819 ( 10.111 -7.639 5.224) 13.706 3.154 ( 2.057 1.287 4.197) 4.848 3.576 ( 5.758 6.011 -4.337) 9.386 3.695 ( 6.578 5.334 1.717) 8.642 3.934 ( -6.464 -6.178 1.876) 9.136 4.011 ( 2.337 -7.839 -3.563) 8.922 4.671 ( -8.787 -0.706 -10.921) 14.035 5.105 ( 2.795 -7.452 2.129) 8.239 5.996 ( -16.066 -15.148 -0.975) 22.103 6.320 ( -3.776 -7.145 -0.144) 8.082 6.756 ( -14.945 -11.970 -0.343) 19.151 7.946 ( 4.248 6.992 -5.730) 9.988 8.267 ( -2.734 1.082 2.728) 4.011 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 6.335 2.867 -1.481) 7.109 1.546 ( -0.467 2.379 -3.078) 3.918 1.639 ( 3.002 1.539 -3.120) 4.595 1.952 ( -10.499 7.862 0.380) 13.122 2.956 ( 10.124 -6.395 3.164) 12.386 3.088 ( 15.116 -10.664 4.204) 18.971 3.168 ( -0.833 -2.017 3.982) 4.541 3.648 ( -4.996 -2.845 6.812) 8.913 3.725 ( -1.664 -4.115 -2.984) 5.348 3.831 ( 3.023 2.490 -1.067) 4.059 4.163 ( 8.430 -3.837 -6.253) 11.176 4.490 ( -8.457 -0.262 -10.100) 13.176 5.183 ( 5.456 -10.848 0.397) 12.149 5.660 ( -16.270 -14.672 -0.363) 21.912 6.279 ( 0.009 -7.462 -1.143) 7.549 6.487 ( -10.710 -9.527 -1.783) 14.445 8.028 ( 4.033 6.322 -3.357) 8.217 8.200 ( -3.817 3.077 1.051) 5.014 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -3.922 0.947 -2.845) 4.937 1.493 ( 3.922 0.947 -2.845) 4.937 1.759 ( -8.001 5.726 -0.700) 9.864 1.759 ( 8.001 5.726 -0.700) 9.864 3.110 ( -4.998 -5.074 3.801) 8.073 3.110 ( 4.998 -5.074 3.801) 8.073 3.396 ( -14.363 -10.318 5.803) 18.613 3.396 ( 14.363 -10.318 5.803) 18.613 3.814 ( -4.316 0.974 -3.199) 5.460 3.814 ( 4.316 0.974 -3.199) 5.460 4.328 ( -7.641 -1.356 -7.447) 10.756 4.328 ( 7.641 -1.356 -7.447) 10.756 5.360 ( -12.100 -13.467 -0.068) 18.105 5.360 ( 12.100 -13.467 -0.068) 18.105 6.327 ( -4.902 -7.941 -1.958) 9.535 6.327 ( 4.902 -7.941 -1.958) 9.535 8.114 ( -4.317 4.835 -1.020) 6.561 8.114 ( 4.317 4.835 -1.020) 6.561 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 5.611 5.611 -0.306) 7.940 1.588 ( 4.635 4.635 -0.110) 6.556 1.597 ( -2.189 -2.189 -7.175) 7.814 2.230 ( -6.145 -6.145 3.975) 9.556 2.698 ( 6.962 6.962 0.243) 9.849 2.759 ( 2.559 2.559 4.578) 5.836 3.167 ( -0.476 -0.476 3.595) 3.657 3.679 ( 0.016 0.016 2.461) 2.461 3.715 ( -6.689 -6.689 0.102) 9.461 3.823 ( 4.385 4.385 -0.529) 6.224 3.970 ( 2.179 2.179 -6.802) 7.468 4.587 ( -6.766 -6.766 -14.044) 16.994 5.027 ( -1.115 -1.115 3.549) 3.884 5.693 ( -14.540 -14.540 -1.116) 20.593 6.196 ( -4.587 -4.587 0.216) 6.491 6.501 ( -12.136 -12.136 -0.470) 17.170 8.055 ( 4.040 4.040 -4.554) 7.307 8.269 ( -0.858 -0.858 1.693) 2.082 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 4.504 4.406 -0.160) 6.303 1.560 ( -1.333 0.449 -4.001) 4.241 1.685 ( 5.305 1.943 -0.653) 5.687 2.034 ( -10.848 -0.540 2.187) 11.079 2.878 ( 8.815 -0.594 1.154) 8.910 2.913 ( 11.399 -4.982 3.269) 12.862 3.129 ( -3.121 -2.105 2.804) 4.694 3.456 ( -12.688 -10.972 5.789) 17.745 3.764 ( 3.772 3.493 -5.093) 7.236 3.892 ( 0.636 3.355 -1.684) 3.807 4.083 ( 8.233 -3.481 -5.866) 10.691 4.429 ( -8.070 -5.238 -12.561) 15.822 5.037 ( 2.385 -4.237 1.867) 5.208 5.398 ( -13.981 -11.359 -0.682) 18.027 6.141 ( -0.685 -5.564 0.289) 5.613 6.288 ( -8.243 -9.258 -0.289) 12.399 8.125 ( 2.974 3.335 -3.046) 5.408 8.235 ( -2.230 0.587 0.321) 2.328 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -2.086 2.716 -1.421) 3.707 1.529 ( 2.086 2.716 -1.421) 3.707 1.828 ( -8.776 0.816 0.291) 8.819 1.828 ( 8.776 0.816 0.291) 8.819 3.031 ( -5.757 -2.578 2.260) 6.700 3.031 ( 5.757 -2.578 2.260) 6.700 3.186 ( -13.381 -9.106 3.486) 16.557 3.186 ( 13.381 -9.106 3.486) 16.557 3.850 ( -4.024 2.342 -3.417) 5.776 3.850 ( 4.024 2.342 -3.417) 5.776 4.261 ( -8.492 -4.746 -8.668) 13.030 4.261 ( 8.492 -4.746 -8.668) 13.030 5.151 ( -9.142 -7.634 0.273) 11.913 5.151 ( 9.142 -7.634 0.273) 11.913 6.169 ( -3.462 -6.974 0.034) 7.786 6.169 ( 3.462 -6.974 0.034) 7.786 8.183 ( -2.755 2.060 -1.328) 3.687 8.183 ( 2.755 2.060 -1.328) 3.687 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 4.162 4.162 1.231) 6.013 1.582 ( 1.426 1.426 -1.156) 2.325 1.717 ( 1.948 1.948 -1.031) 2.941 1.948 ( -6.768 -6.768 2.027) 9.783 2.902 ( 3.361 3.361 1.419) 4.961 2.924 ( 4.341 4.341 0.695) 6.178 3.074 ( -3.287 -3.287 1.542) 4.898 3.242 ( -9.809 -9.809 3.099) 14.214 3.834 ( 3.463 3.463 -5.208) 7.149 3.961 ( 1.337 1.337 -7.283) 7.525 4.042 ( 1.398 1.398 -2.575) 3.246 4.301 ( -6.897 -6.897 -11.100) 14.777 4.984 ( -0.936 -0.936 1.003) 1.660 5.180 ( -9.795 -9.795 -0.826) 13.876 6.063 ( -1.914 -1.914 1.683) 3.188 6.132 ( -5.570 -5.570 1.365) 7.995 8.176 ( 1.865 1.865 -2.437) 3.591 8.231 ( -0.817 -0.817 -0.580) 1.293 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.249 3.941 0.972) 4.067 1.601 ( 0.249 3.941 0.972) 4.067 1.803 ( -6.415 -2.693 0.196) 6.960 1.803 ( 6.415 -2.693 0.196) 6.960 2.993 ( -4.178 -1.653 0.631) 4.537 2.993 ( 4.178 -1.653 0.631) 4.537 3.055 ( -8.015 -3.187 1.751) 8.802 3.055 ( 8.015 -3.187 1.751) 8.802 3.912 ( -3.979 3.755 -6.396) 8.417 3.912 ( 3.979 3.755 -6.396) 8.417 4.155 ( -7.140 -5.260 -6.904) 11.238 4.155 ( 7.140 -5.260 -6.904) 11.238 5.021 ( -5.000 -5.154 -0.266) 7.185 5.021 ( 5.000 -5.154 -0.266) 7.186 6.060 ( -1.584 -3.403 2.144) 4.323 6.060 ( 1.584 -3.403 2.144) 4.323 8.208 ( -1.364 0.568 -1.553) 2.144 8.208 ( 1.364 0.568 -1.553) 2.144 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -0.000 -0.000 3.559) 3.559 1.659 ( 0.000 0.000 3.559) 3.559 1.757 ( 0.000 0.000 -1.452) 1.452 1.757 ( 0.000 0.000 -1.452) 1.452 2.970 ( 0.000 0.000 -0.104) 0.104 2.970 ( 0.000 0.000 -0.104) 0.104 3.032 ( 0.000 0.000 1.334) 1.334 3.032 ( 0.000 0.000 1.334) 1.334 3.977 ( -0.000 -0.000 -12.864) 12.864 3.977 ( 0.000 0.000 -12.864) 12.864 4.076 ( 0.000 0.000 -1.025) 1.025 4.076 ( 0.000 0.000 -1.025) 1.025 4.962 ( 0.000 0.000 -0.644) 0.644 4.962 ( 0.000 0.000 -0.644) 0.644 6.027 ( 0.000 0.000 3.021) 3.021 6.027 ( 0.000 0.000 3.021) 3.021 8.213 ( 0.000 0.000 -1.628) 1.628 8.213 ( 0.000 0.000 -1.628) 1.628 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.000 0.000 3.286) 3.286 0.698 ( 0.000 0.000 3.286) 3.286 1.374 ( 0.000 0.000 -0.108) 0.108 1.374 ( 0.000 0.000 -0.108) 0.108 1.569 ( 0.000 0.000 11.981) 11.981 2.785 ( 0.000 0.000 8.309) 8.309 2.785 ( 0.000 0.000 8.309) 8.309 2.821 ( 0.000 0.000 -7.269) 7.269 3.423 ( -0.000 0.000 -9.308) 9.308 3.423 ( 0.000 0.000 -9.308) 9.308 4.794 ( -0.000 0.000 -0.034) 0.034 5.347 ( -0.000 -0.000 1.416) 1.416 5.347 ( -0.000 -0.000 1.416) 1.416 5.418 ( -0.000 0.000 0.528) 0.528 6.738 ( -0.000 0.000 0.013) 0.013 7.282 ( 0.000 0.000 -0.309) 0.309 7.282 ( 0.000 -0.000 -0.309) 0.309 10.492 ( 0.000 0.000 0.240) 0.240 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 5.235 0.000 2.555) 5.825 0.868 ( 12.587 0.000 6.752) 14.283 1.246 ( -5.053 0.000 -0.906) 5.133 1.375 ( 0.136 0.000 -0.088) 0.162 1.832 ( 18.773 0.000 7.675) 20.281 2.739 ( -3.093 0.000 7.600) 8.206 2.831 ( 0.675 0.000 -6.443) 6.478 2.891 ( 9.894 0.000 8.436) 13.002 3.322 ( -7.687 0.000 -9.624) 12.317 3.470 ( 4.476 0.000 -9.384) 10.396 4.809 ( 0.783 0.000 -0.140) 0.796 5.011 ( -11.315 0.000 2.527) 11.594 5.387 ( 3.849 0.000 1.332) 4.073 6.025 ( 33.100 0.000 -2.875) 33.224 6.741 ( 0.271 0.000 0.112) 0.293 7.251 ( -3.022 0.000 -0.297) 3.037 7.294 ( 1.065 0.000 -0.154) 1.076 10.176 ( -28.562 0.000 2.134) 28.642 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 7.134 0.000 1.392) 7.268 1.012 ( 0.843 0.000 13.931) 13.957 1.320 ( 11.689 0.000 -11.167) 16.166 1.378 ( 0.083 0.000 -0.049) 0.096 2.259 ( 22.059 0.000 6.241) 22.924 2.706 ( 0.771 0.000 4.828) 4.889 2.861 ( 2.688 0.000 -6.046) 6.617 3.161 ( 15.570 0.000 8.553) 17.765 3.195 ( -3.501 0.000 -7.766) 8.519 3.600 ( 7.939 0.000 -9.439) 12.334 4.793 ( -3.017 0.000 -0.145) 3.021 4.836 ( -7.374 0.000 2.718) 7.859 5.501 ( 7.144 0.000 1.104) 7.229 6.619 ( 23.072 0.000 -5.056) 23.620 6.743 ( 0.073 0.000 0.450) 0.456 7.159 ( -5.856 0.000 -0.263) 5.862 7.311 ( -0.129 0.000 0.182) 0.223 9.455 ( -38.464 0.000 3.792) 38.651 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 6.625 0.000 0.676) 6.659 1.033 ( 2.414 0.000 7.099) 7.498 1.377 ( -0.174 0.000 -0.015) 0.175 1.558 ( 9.512 0.000 -9.339) 13.330 2.694 ( 18.486 0.000 6.540) 19.609 2.800 ( 9.772 0.000 -0.103) 9.773 2.951 ( 6.238 0.000 -5.271) 8.167 3.202 ( 4.294 0.000 -3.281) 5.404 3.494 ( 16.136 0.000 8.065) 18.039 3.782 ( 9.390 0.000 -8.948) 12.971 4.664 ( -9.645 0.000 2.805) 10.044 4.676 ( -8.440 0.000 -0.501) 8.455 5.673 ( 9.537 0.000 0.798) 9.570 6.703 ( -3.093 0.000 0.304) 3.108 6.999 ( 13.721 0.000 -4.377) 14.402 7.013 ( -8.308 0.000 -0.207) 8.310 7.248 ( -7.159 0.000 0.220) 7.163 8.717 ( -31.309 0.000 3.017) 31.454 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 5.931 0.000 2.240) 6.340 1.154 ( 5.245 0.000 0.337) 5.256 1.369 ( -0.656 0.000 0.010) 0.656 1.672 ( 1.378 0.000 -7.233) 7.363 2.982 ( 13.684 0.000 1.359) 13.751 3.100 ( 12.463 0.000 -0.192) 12.464 3.129 ( 12.858 0.000 -0.664) 12.875 3.350 ( 9.170 0.000 -0.828) 9.207 3.797 ( 13.025 0.000 6.297) 14.468 3.966 ( 8.063 0.000 -7.204) 10.812 4.433 ( -12.613 0.000 2.595) 12.877 4.467 ( -11.526 0.000 -1.150) 11.583 5.885 ( 10.994 0.000 0.495) 11.005 6.609 ( -5.685 0.000 0.145) 5.687 6.823 ( -10.192 0.000 -0.131) 10.193 6.996 ( -16.085 0.000 0.018) 16.085 7.238 ( 10.266 0.000 -3.672) 10.903 8.219 ( -17.791 0.000 1.687) 17.871 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 3.760 0.000 0.174) 3.764 1.272 ( 8.761 0.000 -0.761) 8.794 1.349 ( -1.408 0.000 0.039) 1.408 1.622 ( -5.756 0.000 -4.826) 7.511 3.279 ( 13.659 0.000 1.854) 13.784 3.321 ( 10.776 0.000 -1.701) 10.909 3.368 ( 7.932 0.000 2.037) 8.189 3.532 ( 7.166 0.000 -0.704) 7.200 4.014 ( 7.913 0.000 3.196) 8.534 4.093 ( 3.937 0.000 -4.127) 5.704 4.173 ( -11.554 0.000 1.919) 11.713 4.227 ( -11.200 0.000 -1.640) 11.319 6.119 ( 11.709 0.000 0.255) 11.711 6.500 ( -3.948 0.000 -0.482) 3.978 6.600 ( -11.376 0.000 -0.036) 11.376 6.670 ( -13.533 0.000 -0.900) 13.563 7.450 ( 10.696 0.000 -2.151) 10.910 7.924 ( -12.391 0.000 0.585) 12.405 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -2.450 0.000 0.087) 2.451 1.310 ( 2.450 0.000 0.087) 2.451 1.462 ( -9.204 0.000 -2.808) 9.623 1.462 ( 9.204 0.000 -2.808) 9.623 3.431 ( -1.946 0.000 2.102) 2.865 3.431 ( 1.946 0.000 2.102) 2.865 3.551 ( -7.298 0.000 -0.606) 7.323 3.551 ( 7.298 0.000 -0.606) 7.323 4.059 ( -2.779 0.000 -0.477) 2.820 4.059 ( 2.779 0.000 -0.477) 2.820 4.115 ( -1.889 0.000 -0.471) 1.947 4.115 ( 1.889 0.000 -0.471) 1.947 6.361 ( -11.847 0.000 0.086) 11.847 6.361 ( 11.847 0.000 0.086) 11.847 6.490 ( -3.786 0.000 -1.035) 3.925 6.490 ( 3.786 0.000 -1.035) 3.925 7.680 ( -11.621 0.000 -0.688) 11.642 7.680 ( 11.621 0.000 -0.688) 11.642 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 3.741 3.741 2.858) 6.013 0.974 ( 2.799 2.799 11.789) 12.436 1.178 ( 3.070 3.070 -8.018) 9.118 1.540 ( 7.493 7.493 -0.038) 10.596 1.925 ( 10.657 10.657 7.182) 16.695 2.805 ( 0.804 0.804 7.417) 7.504 2.815 ( 1.373 1.373 -0.863) 2.124 2.889 ( 3.603 3.603 3.950) 6.448 3.316 ( -2.572 -2.572 -11.015) 11.600 3.454 ( 1.498 1.498 -8.577) 8.835 4.818 ( 0.263 0.263 -0.139) 0.397 4.963 ( -4.875 -4.875 2.227) 7.245 5.296 ( -2.152 -2.152 1.468) 3.379 6.383 ( 25.722 25.722 -3.897) 36.584 6.736 ( -0.525 -0.525 0.170) 0.762 7.173 ( -5.374 -5.374 -0.385) 7.610 7.350 ( 3.106 3.106 0.049) 4.392 9.906 ( -24.616 -24.616 3.111) 34.951 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 8.404 2.518 2.231) 9.052 0.958 ( -0.593 -3.223 7.899) 8.551 1.360 ( 10.143 5.978 -6.444) 13.422 1.615 ( 1.161 16.311 -0.885) 16.376 2.261 ( 19.940 0.434 5.558) 20.704 2.761 ( -0.336 4.801 5.151) 7.050 2.882 ( 3.561 1.972 -4.226) 5.867 3.091 ( 12.834 -4.150 8.180) 15.775 3.243 ( -1.632 3.426 -8.963) 9.733 3.564 ( 8.017 -2.807 -8.718) 12.172 4.785 ( -4.123 -1.482 1.384) 4.594 4.840 ( -6.510 0.293 0.685) 6.553 5.344 ( 5.570 -10.548 1.098) 11.979 6.714 ( -1.462 -1.914 0.124) 2.412 6.871 ( 19.729 18.481 -4.289) 27.371 7.040 ( -7.695 -8.732 -0.393) 11.645 7.394 ( 0.451 4.900 0.258) 4.927 9.278 ( -33.604 -16.149 3.734) 37.469 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 3.920 -1.692 4.092) 5.914 1.078 ( 7.764 4.266 0.774) 8.893 1.518 ( 3.982 5.609 -0.093) 6.880 1.630 ( 1.332 11.616 -6.880) 13.566 2.668 ( 18.225 -2.706 5.246) 19.157 2.836 ( 8.534 2.964 0.957) 9.084 2.979 ( 5.941 2.779 -3.832) 7.596 3.228 ( 4.448 2.369 -2.474) 5.614 3.428 ( 15.290 -5.022 5.936) 17.153 3.752 ( 9.742 -2.657 -8.141) 12.971 4.644 ( -9.216 -2.400 3.543) 10.161 4.688 ( -8.801 0.958 -1.559) 8.989 5.491 ( 8.401 -14.006 0.432) 16.338 6.664 ( -3.487 -3.724 0.249) 5.107 6.857 ( -10.116 -11.733 -0.301) 15.494 7.185 ( 11.227 14.431 -3.093) 18.544 7.327 ( -7.882 4.041 -0.446) 8.868 8.641 ( -26.308 -6.680 2.774) 27.284 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 7.308 0.197 0.996) 7.378 1.212 ( 5.378 5.186 0.145) 7.472 1.517 ( -2.431 11.309 2.471) 11.828 1.664 ( 0.224 0.289 -8.212) 8.220 2.983 ( 14.413 -0.985 2.501) 14.661 3.100 ( 14.267 -1.001 1.010) 14.338 3.129 ( 8.653 1.374 -2.192) 9.032 3.369 ( 8.559 1.865 -0.824) 8.799 3.728 ( 13.120 -5.939 5.161) 15.299 3.941 ( 8.142 -1.925 -6.206) 10.417 4.422 ( -12.092 -1.793 3.653) 12.758 4.481 ( -10.949 1.266 -2.556) 11.315 5.678 ( 9.668 -16.774 0.039) 19.361 6.573 ( -5.084 -3.875 0.059) 6.393 6.629 ( -11.944 -14.209 -0.283) 18.565 7.041 ( -17.253 0.175 0.045) 17.254 7.395 ( 8.858 12.647 -3.243) 15.778 8.237 ( -14.044 1.714 1.606) 14.239 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 8.914 0.771 -1.065) 9.010 1.306 ( 3.986 5.321 0.038) 6.649 1.455 ( -3.351 9.121 1.172) 9.787 1.611 ( -5.293 -0.758 -5.255) 7.497 3.277 ( 11.950 -1.478 3.023) 12.414 3.316 ( 8.656 -2.218 -0.220) 8.939 3.348 ( 10.724 0.392 0.261) 10.734 3.541 ( 7.171 1.028 -0.902) 7.301 3.933 ( 5.728 -6.862 2.141) 9.191 4.044 ( -0.747 -3.062 -1.410) 3.453 4.193 ( -7.051 0.629 1.263) 7.191 4.272 ( -8.220 2.857 -3.062) 9.225 5.887 ( 10.776 -18.884 -0.013) 21.742 6.372 ( -12.562 -16.481 0.070) 20.723 6.487 ( -2.752 -2.505 -0.852) 3.817 6.700 ( -14.175 -1.318 -1.022) 14.273 7.581 ( 9.552 10.664 -1.805) 14.430 7.999 ( -10.449 6.181 0.630) 12.156 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -3.300 5.801 0.423) 6.687 1.381 ( 3.300 5.801 0.423) 6.687 1.464 ( -8.335 0.874 -2.991) 8.898 1.464 ( 8.335 0.874 -2.991) 8.898 3.399 ( -0.886 -3.356 2.226) 4.124 3.399 ( 0.886 -3.356 2.226) 4.124 3.575 ( -6.781 2.370 -0.262) 7.188 3.575 ( 6.781 2.370 -0.262) 7.188 3.958 ( -0.928 -6.822 0.327) 6.892 3.958 ( 0.928 -6.822 0.327) 6.892 4.181 ( -1.930 3.222 -1.642) 4.099 4.181 ( 1.930 3.222 -1.642) 4.099 6.120 ( -11.920 -18.703 0.083) 22.178 6.120 ( 11.920 -18.703 0.083) 22.178 6.501 ( -4.901 -1.524 -1.317) 5.299 6.501 ( 4.901 -1.524 -1.317) 5.299 7.786 ( -10.333 8.682 -0.503) 13.505 7.786 ( 10.333 8.682 -0.503) 13.505 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.186 1.186 3.976) 4.315 1.015 ( 7.884 7.884 1.820) 11.297 1.485 ( 5.061 5.061 -5.942) 9.302 1.924 ( 10.549 10.549 0.009) 14.918 2.319 ( 7.387 7.387 3.995) 11.184 2.830 ( 0.191 0.191 5.487) 5.494 2.945 ( 5.032 5.032 0.085) 7.117 3.104 ( 6.958 6.958 5.673) 11.358 3.310 ( 2.289 2.289 -10.386) 10.879 3.546 ( 3.002 3.002 -6.999) 8.186 4.711 ( -5.821 -5.821 5.147) 9.708 4.815 ( -3.669 -3.669 -4.369) 6.783 5.205 ( -1.959 -1.959 1.658) 3.228 6.651 ( -3.908 -3.908 0.348) 5.537 6.836 ( -11.027 -11.027 -0.523) 15.603 7.236 ( 15.129 15.129 -3.139) 21.625 7.450 ( -0.459 -0.459 -0.320) 0.723 8.869 ( -21.484 -21.484 3.182) 30.550 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 5.525 2.950 1.596) 6.463 1.195 ( 8.728 6.862 0.955) 11.144 1.557 ( 2.177 0.213 -5.083) 5.534 1.985 ( -2.855 19.464 -0.393) 19.676 2.582 ( 15.740 -5.592 3.060) 16.981 2.867 ( 5.495 -1.430 3.269) 6.552 3.058 ( 5.340 4.696 -0.038) 7.111 3.288 ( 7.427 3.846 1.953) 8.589 3.393 ( 9.169 3.383 -2.828) 10.174 3.691 ( 9.692 -2.555 -6.687) 12.049 4.553 ( -9.346 -6.637 7.071) 13.468 4.687 ( -8.352 -1.858 -6.482) 10.735 5.237 ( 3.878 -8.924 0.878) 9.769 6.560 ( -4.905 -6.112 0.286) 7.842 6.590 ( -12.901 -13.895 -0.527) 18.968 7.301 ( -12.135 -5.314 1.694) 13.355 7.501 ( 8.775 12.835 -4.597) 16.213 8.490 ( -14.123 -6.898 2.224) 15.874 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 7.783 3.228 0.054) 8.426 1.342 ( 5.476 6.904 -0.003) 8.813 1.582 ( 0.267 -2.311 -3.061) 3.845 1.873 ( -7.115 16.463 -1.206) 17.975 2.900 ( 15.016 -6.809 2.232) 16.638 3.058 ( 12.004 -4.707 1.996) 13.047 3.168 ( 5.660 2.130 -0.080) 6.049 3.425 ( 7.081 3.473 -1.074) 7.960 3.635 ( 11.655 -0.865 2.011) 11.859 3.895 ( 9.229 -2.518 -4.952) 10.772 4.338 ( -11.218 -6.682 7.514) 15.065 4.493 ( -10.053 -0.874 -7.303) 12.456 5.336 ( 5.682 -14.123 -0.085) 15.224 6.307 ( -14.523 -16.251 -0.267) 21.796 6.462 ( -4.448 -6.758 -0.174) 8.092 6.961 ( -18.609 -7.642 -0.034) 20.117 7.659 ( 7.033 11.857 -2.788) 14.065 8.279 ( -7.727 2.041 1.420) 8.117 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 7.577 2.036 -1.040) 7.914 1.431 ( 3.377 5.608 -0.519) 6.567 1.564 ( -1.705 0.243 -1.170) 2.081 1.718 ( -7.588 12.185 -1.627) 14.446 3.172 ( 10.162 -7.654 2.053) 12.887 3.273 ( 4.394 -2.043 1.775) 5.161 3.338 ( 14.686 -3.962 1.496) 15.284 3.575 ( 7.281 2.123 -1.449) 7.721 3.805 ( 3.620 -3.669 0.045) 5.155 3.973 ( -6.432 -4.191 1.925) 7.914 4.170 ( -0.572 -3.164 1.568) 3.577 4.310 ( -6.767 0.441 -6.555) 9.432 5.479 ( 8.670 -18.489 -0.327) 20.424 6.000 ( -15.139 -18.438 -0.042) 23.857 6.396 ( -1.466 -5.946 -0.806) 6.177 6.618 ( -13.628 -6.231 -1.061) 15.023 7.807 ( 7.536 10.166 -1.527) 12.747 8.129 ( -7.467 5.674 0.607) 9.398 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -4.184 0.333 -1.286) 4.390 1.434 ( 4.184 0.333 -1.286) 4.390 1.582 ( -4.898 8.942 -0.867) 10.232 1.582 ( 4.898 8.942 -0.867) 10.232 3.297 ( -2.281 -6.118 2.045) 6.842 3.297 ( 2.281 -6.118 2.045) 6.842 3.629 ( -9.274 1.493 2.145) 9.635 3.629 ( 9.274 1.493 2.145) 9.635 3.800 ( -2.248 -7.760 -0.657) 8.106 3.800 ( 2.248 -7.760 -0.657) 8.106 4.222 ( -2.933 0.626 -3.059) 4.284 4.222 ( 2.933 0.626 -3.059) 4.284 5.704 ( -13.184 -19.937 -0.090) 23.902 5.704 ( 13.184 -19.937 -0.090) 23.902 6.427 ( -5.030 -5.309 -1.282) 7.425 6.427 ( 5.030 -5.309 -1.282) 7.425 7.968 ( -8.072 8.057 -0.384) 11.411 7.968 ( 8.072 8.057 -0.384) 11.411 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 5.884 5.884 0.325) 8.328 1.346 ( 7.455 7.455 0.729) 10.569 1.545 ( -1.113 -1.113 -4.883) 5.130 2.354 ( 9.872 9.872 0.090) 13.961 2.456 ( -0.785 -0.785 2.274) 2.531 2.822 ( -0.343 -0.343 3.857) 3.888 3.155 ( 3.993 3.993 1.685) 5.893 3.401 ( 5.894 5.894 0.071) 8.335 3.524 ( 8.190 8.190 -2.971) 11.957 3.694 ( 4.052 4.052 -5.320) 7.819 4.379 ( -10.097 -10.097 9.981) 17.422 4.595 ( -6.904 -6.904 -11.186) 14.847 5.140 ( -1.337 -1.337 1.782) 2.599 6.293 ( -14.905 -14.905 -0.584) 21.087 6.430 ( -6.272 -6.272 0.198) 8.872 7.084 ( -14.805 -14.805 0.687) 20.949 7.718 ( 8.362 8.362 -3.379) 12.299 8.381 ( -3.901 -3.901 1.692) 5.770 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 6.824 5.071 -0.319) 8.508 1.473 ( 3.555 5.188 -0.721) 6.330 1.533 ( 1.330 -1.541 -2.750) 3.421 2.197 ( -11.647 13.447 0.645) 17.801 2.737 ( 15.055 -7.918 1.260) 17.057 2.909 ( 8.864 -7.521 2.916) 11.985 3.211 ( 1.713 1.616 1.356) 2.717 3.506 ( 4.897 4.187 -2.089) 6.773 3.702 ( 8.131 5.814 -0.082) 9.997 3.846 ( 9.200 -1.721 -4.249) 10.279 4.151 ( -11.781 -11.063 10.728) 19.397 4.430 ( -8.474 -5.096 -12.110) 15.634 5.142 ( 1.050 -5.206 1.143) 5.432 5.980 ( -15.663 -15.413 -0.471) 21.980 6.318 ( -4.383 -6.868 -0.043) 8.148 6.751 ( -16.276 -12.127 -0.135) 20.298 7.860 ( 5.936 7.721 -2.421) 10.036 8.307 ( -3.813 0.463 1.140) 4.007 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 5.577 3.492 -0.856) 6.635 1.485 ( -0.725 0.525 -1.939) 2.136 1.614 ( 5.169 3.994 -0.315) 6.539 1.956 ( -11.357 9.640 0.084) 14.897 3.005 ( 10.626 -7.759 1.384) 13.230 3.165 ( 15.523 -11.002 2.755) 19.225 3.226 ( -0.592 -2.502 1.564) 3.009 3.615 ( 5.656 1.071 -2.929) 6.459 3.794 ( -2.140 -0.246 0.706) 2.267 3.858 ( -10.423 -5.780 4.982) 12.918 4.073 ( 7.654 -5.304 -1.385) 9.415 4.283 ( -5.180 -2.910 -8.962) 10.753 5.192 ( 4.582 -9.206 0.350) 10.289 5.654 ( -15.822 -14.904 -0.174) 21.737 6.263 ( -0.731 -6.589 -0.443) 6.644 6.461 ( -11.308 -8.625 -0.684) 14.238 7.978 ( 5.780 6.479 -1.431) 8.800 8.215 ( -5.197 2.644 0.433) 5.847 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -2.910 1.568 -1.238) 3.530 1.450 ( 2.910 1.568 -1.238) 3.530 1.750 ( -8.443 6.624 -0.221) 10.733 1.750 ( 8.443 6.624 -0.221) 10.733 3.168 ( -5.303 -6.059 1.623) 8.214 3.168 ( 5.303 -6.059 1.623) 8.214 3.507 ( -16.665 -12.013 4.271) 20.982 3.507 ( 16.665 -12.013 4.271) 20.982 3.750 ( -5.536 1.516 -2.699) 6.342 3.750 ( 5.536 1.516 -2.699) 6.342 4.201 ( -4.204 -2.638 -4.083) 6.427 4.201 ( 4.204 -2.638 -4.083) 6.427 5.360 ( -11.907 -13.033 0.036) 17.654 5.360 ( 11.907 -13.033 0.036) 17.654 6.299 ( -4.595 -6.725 -0.760) 8.180 6.299 ( 4.595 -6.725 -0.760) 8.180 8.099 ( -5.959 4.634 -0.447) 7.562 8.099 ( 5.959 4.634 -0.447) 7.562 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 5.643 5.643 -0.583) 8.001 1.498 ( 0.038 0.038 -2.463) 2.464 1.586 ( 4.174 4.174 -0.054) 5.903 2.290 ( -6.655 -6.655 1.700) 9.564 2.702 ( 6.945 6.945 0.101) 9.822 2.835 ( 1.377 1.377 2.380) 3.075 3.218 ( -1.041 -1.041 1.316) 1.974 3.576 ( 2.087 2.087 -3.757) 4.777 3.808 ( 2.647 2.647 0.014) 3.744 3.863 ( 3.981 3.981 -3.203) 6.478 3.916 ( -10.413 -10.413 9.874) 17.730 4.308 ( -5.984 -5.984 -12.028) 14.707 5.080 ( -1.764 -1.764 1.464) 2.893 5.675 ( -14.449 -14.449 -0.541) 20.440 6.199 ( -4.391 -4.391 0.096) 6.210 6.496 ( -12.031 -12.031 -0.100) 17.015 7.987 ( 5.019 5.019 -1.943) 7.359 8.294 ( -1.733 -1.733 0.717) 2.553 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 4.220 4.836 -0.875) 6.478 1.512 ( 0.810 2.718 -0.881) 2.970 1.677 ( 5.420 1.859 -0.197) 5.733 2.067 ( -12.338 0.357 0.923) 12.378 2.897 ( 9.666 -1.864 0.543) 9.859 2.969 ( 11.138 -6.573 1.831) 13.061 3.170 ( -3.611 -3.063 1.078) 4.856 3.531 ( -9.617 -10.273 0.296) 14.075 3.725 ( -1.374 -0.605 3.371) 3.690 3.849 ( -2.112 0.445 -3.436) 4.057 3.994 ( 7.643 -1.913 -2.546) 8.280 4.210 ( -3.573 -3.676 -7.309) 8.927 5.066 ( 1.027 -4.274 0.823) 4.472 5.386 ( -13.427 -11.613 -0.341) 17.756 6.146 ( -0.720 -4.408 0.165) 4.469 6.286 ( -8.039 -7.940 0.016) 11.299 8.079 ( 4.198 3.666 -1.299) 5.723 8.240 ( -3.353 -0.011 0.139) 3.356 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -1.498 4.129 -0.608) 4.434 1.508 ( 1.498 4.129 -0.608) 4.434 1.833 ( -9.868 1.314 0.164) 9.956 1.833 ( 9.868 1.314 0.164) 9.956 3.065 ( -6.609 -3.797 0.968) 7.683 3.065 ( 6.609 -3.797 0.968) 7.683 3.252 ( -15.085 -11.349 2.465) 19.038 3.252 ( 15.085 -11.349 2.465) 19.038 3.775 ( -4.141 0.558 -3.110) 5.209 3.775 ( 4.141 0.558 -3.110) 5.209 4.131 ( -5.054 -3.554 -3.521) 7.111 4.131 ( 5.054 -3.554 -3.521) 7.111 5.155 ( -8.180 -7.819 0.117) 11.316 5.155 ( 8.180 -7.819 0.117) 11.316 6.171 ( -3.261 -5.301 0.121) 6.225 6.171 ( 3.261 -5.301 0.121) 6.225 8.163 ( -4.030 1.862 -0.562) 4.474 8.163 ( 4.030 1.862 -0.562) 4.474 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 4.222 4.222 -0.747) 6.017 1.594 ( 4.248 4.248 0.783) 6.058 1.701 ( 1.674 1.674 -0.461) 2.411 1.982 ( -7.469 -7.469 1.074) 10.618 2.919 ( 2.514 2.514 0.369) 3.575 2.939 ( 4.383 4.383 0.605) 6.228 3.096 ( -4.133 -4.133 0.576) 5.873 3.300 ( -11.165 -11.165 1.979) 15.913 3.736 ( 1.165 1.165 -1.952) 2.555 3.829 ( -2.267 -2.267 -6.123) 6.912 4.003 ( 2.634 2.634 -1.134) 3.894 4.143 ( -2.956 -2.956 -3.790) 5.643 4.998 ( -1.951 -1.951 0.417) 2.790 5.167 ( -9.673 -9.673 -0.400) 13.685 6.089 ( -1.142 -1.142 0.760) 1.784 6.155 ( -4.620 -4.620 0.703) 6.572 8.139 ( 2.442 2.442 -1.029) 3.603 8.223 ( -1.514 -1.514 -0.232) 2.154 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -1.980 5.656 0.195) 5.995 1.612 ( 1.980 5.656 0.195) 5.995 1.811 ( -8.143 -3.015 0.406) 8.693 1.811 ( 8.143 -3.015 0.406) 8.693 3.003 ( -4.778 -2.696 0.280) 5.494 3.003 ( 4.778 -2.696 0.280) 5.494 3.086 ( -9.313 -4.265 1.077) 10.300 3.086 ( 9.313 -4.265 1.077) 10.300 3.774 ( -2.549 -0.357 -5.076) 5.692 3.774 ( 2.549 -0.357 -5.076) 5.692 4.076 ( -3.742 -1.650 -1.570) 4.380 4.076 ( 3.742 -1.650 -1.570) 4.380 5.016 ( -4.257 -5.629 -0.137) 7.059 5.016 ( 4.257 -5.629 -0.137) 7.059 6.094 ( -1.504 -2.218 0.982) 2.854 6.094 ( 1.504 -2.218 0.982) 2.854 8.185 ( -2.075 0.464 -0.644) 2.222 8.185 ( 2.075 0.464 -0.644) 2.222 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -0.000 -0.000 1.714) 1.714 1.715 ( 0.000 0.000 1.714) 1.714 1.735 ( 0.000 0.000 -0.650) 0.650 1.735 ( 0.000 0.000 -0.650) 0.650 2.969 ( 0.000 0.000 -0.023) 0.023 2.969 ( 0.000 0.000 -0.023) 0.023 3.053 ( 0.000 0.000 0.580) 0.580 3.053 ( 0.000 0.000 0.580) 0.580 3.770 ( 0.000 0.000 -6.243) 6.243 3.770 ( 0.000 0.000 -6.243) 6.243 4.061 ( 0.000 0.000 -0.449) 0.449 4.061 ( 0.000 0.000 -0.449) 0.449 4.952 ( 0.000 0.000 -0.287) 0.287 4.952 ( 0.000 0.000 -0.287) 0.287 6.073 ( 0.000 0.000 1.320) 1.320 6.073 ( 0.000 0.000 1.320) 1.320 8.189 ( 0.000 0.000 -0.671) 0.671 8.189 ( 0.000 0.000 -0.671) 0.671 =================== 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 3/18144 10.0 364.779 364.779 290.904 0.000 0.000 0.000 3/18144 20.0 72.757 72.757 42.923 0.000 0.000 0.000 3/18144 30.0 27.487 27.487 15.336 0.000 0.000 0.000 3/18144 40.0 15.249 15.249 8.110 0.000 0.000 0.000 3/18144 50.0 10.359 10.359 5.356 0.000 0.000 0.000 3/18144 60.0 7.853 7.853 3.998 0.000 0.000 0.000 3/18144 70.0 6.353 6.353 3.205 0.000 0.000 0.000 3/18144 80.0 5.358 5.358 2.687 0.000 0.000 0.000 3/18144 90.0 4.649 4.649 2.322 0.000 0.000 0.000 3/18144 100.0 4.117 4.117 2.050 0.000 0.000 0.000 3/18144 110.0 3.701 3.701 1.838 0.000 0.000 0.000 3/18144 120.0 3.366 3.366 1.669 0.000 0.000 0.000 3/18144 130.0 3.090 3.090 1.529 0.000 0.000 0.000 3/18144 140.0 2.857 2.857 1.412 0.000 0.000 0.000 3/18144 150.0 2.659 2.659 1.313 0.000 0.000 0.000 3/18144 160.0 2.487 2.487 1.227 0.000 0.000 0.000 3/18144 170.0 2.337 2.337 1.152 0.000 0.000 0.000 3/18144 180.0 2.205 2.205 1.086 0.000 0.000 0.000 3/18144 190.0 2.086 2.086 1.027 0.000 0.000 0.000 3/18144 200.0 1.981 1.981 0.975 0.000 0.000 0.000 3/18144 210.0 1.885 1.885 0.927 0.000 0.000 0.000 3/18144 220.0 1.799 1.799 0.884 0.000 0.000 0.000 3/18144 230.0 1.720 1.720 0.845 0.000 0.000 0.000 3/18144 240.0 1.648 1.648 0.810 0.000 0.000 0.000 3/18144 250.0 1.582 1.582 0.777 0.000 0.000 0.000 3/18144 260.0 1.521 1.521 0.747 0.000 0.000 0.000 3/18144 270.0 1.464 1.464 0.719 0.000 0.000 0.000 3/18144 280.0 1.412 1.412 0.693 0.000 0.000 0.000 3/18144 290.0 1.363 1.363 0.669 0.000 0.000 0.000 3/18144 300.0 1.317 1.317 0.647 0.000 0.000 0.000 3/18144 310.0 1.275 1.275 0.626 0.000 0.000 0.000 3/18144 320.0 1.235 1.235 0.606 0.000 0.000 0.000 3/18144 330.0 1.197 1.197 0.588 0.000 0.000 0.000 3/18144 340.0 1.162 1.162 0.570 0.000 0.000 0.000 3/18144 350.0 1.129 1.129 0.554 0.000 0.000 0.000 3/18144 360.0 1.098 1.098 0.539 0.000 0.000 0.000 3/18144 370.0 1.068 1.068 0.524 0.000 0.000 0.000 3/18144 380.0 1.040 1.040 0.510 0.000 0.000 0.000 3/18144 390.0 1.013 1.013 0.497 0.000 0.000 0.000 3/18144 400.0 0.988 0.988 0.485 0.000 0.000 0.000 3/18144 410.0 0.964 0.964 0.473 0.000 0.000 0.000 3/18144 420.0 0.941 0.941 0.461 0.000 0.000 0.000 3/18144 430.0 0.919 0.919 0.451 0.000 0.000 0.000 3/18144 440.0 0.898 0.898 0.440 0.000 0.000 0.000 3/18144 450.0 0.878 0.878 0.431 0.000 0.000 0.000 3/18144 460.0 0.859 0.859 0.421 0.000 0.000 0.000 3/18144 470.0 0.841 0.841 0.412 0.000 0.000 0.000 3/18144 480.0 0.823 0.823 0.404 0.000 0.000 0.000 3/18144 490.0 0.807 0.807 0.396 0.000 0.000 0.000 3/18144 500.0 0.791 0.791 0.388 0.000 0.000 0.000 3/18144 510.0 0.775 0.775 0.380 0.000 0.000 0.000 3/18144 520.0 0.760 0.760 0.373 0.000 0.000 0.000 3/18144 530.0 0.746 0.746 0.366 0.000 0.000 0.000 3/18144 540.0 0.732 0.732 0.359 0.000 0.000 0.000 3/18144 550.0 0.719 0.719 0.352 0.000 0.000 0.000 3/18144 560.0 0.706 0.706 0.346 0.000 0.000 0.000 3/18144 570.0 0.694 0.694 0.340 0.000 0.000 0.000 3/18144 580.0 0.682 0.682 0.334 0.000 0.000 0.000 3/18144 590.0 0.670 0.670 0.328 0.000 0.000 0.000 3/18144 600.0 0.659 0.659 0.323 0.000 0.000 0.000 3/18144 610.0 0.648 0.648 0.318 0.000 0.000 0.000 3/18144 620.0 0.638 0.638 0.313 0.000 0.000 0.000 3/18144 630.0 0.628 0.628 0.308 0.000 0.000 0.000 3/18144 640.0 0.618 0.618 0.303 0.000 0.000 0.000 3/18144 650.0 0.608 0.608 0.298 0.000 0.000 0.000 3/18144 660.0 0.599 0.599 0.294 0.000 0.000 0.000 3/18144 670.0 0.590 0.590 0.289 0.000 0.000 0.000 3/18144 680.0 0.581 0.581 0.285 0.000 0.000 0.000 3/18144 690.0 0.573 0.573 0.281 0.000 0.000 0.000 3/18144 700.0 0.565 0.565 0.277 0.000 0.000 0.000 3/18144 710.0 0.557 0.557 0.273 0.000 0.000 0.000 3/18144 720.0 0.549 0.549 0.269 0.000 0.000 0.000 3/18144 730.0 0.542 0.542 0.266 0.000 0.000 0.000 3/18144 740.0 0.534 0.534 0.262 0.000 0.000 0.000 3/18144 750.0 0.527 0.527 0.258 0.000 0.000 0.000 3/18144 760.0 0.520 0.520 0.255 0.000 0.000 0.000 3/18144 770.0 0.514 0.514 0.252 0.000 0.000 0.000 3/18144 780.0 0.507 0.507 0.249 0.000 0.000 0.000 3/18144 790.0 0.501 0.501 0.245 0.000 0.000 0.000 3/18144 800.0 0.494 0.494 0.242 0.000 0.000 0.000 3/18144 810.0 0.488 0.488 0.239 0.000 0.000 0.000 3/18144 820.0 0.482 0.482 0.236 0.000 0.000 0.000 3/18144 830.0 0.476 0.476 0.234 0.000 0.000 0.000 3/18144 840.0 0.471 0.471 0.231 0.000 0.000 0.000 3/18144 850.0 0.465 0.465 0.228 0.000 0.000 0.000 3/18144 860.0 0.460 0.460 0.225 0.000 0.000 0.000 3/18144 870.0 0.455 0.455 0.223 0.000 0.000 0.000 3/18144 880.0 0.449 0.449 0.220 0.000 0.000 0.000 3/18144 890.0 0.444 0.444 0.218 0.000 0.000 0.000 3/18144 900.0 0.439 0.439 0.215 0.000 0.000 0.000 3/18144 910.0 0.435 0.435 0.213 0.000 0.000 0.000 3/18144 920.0 0.430 0.430 0.211 0.000 0.000 0.000 3/18144 930.0 0.425 0.425 0.208 0.000 0.000 0.000 3/18144 940.0 0.421 0.421 0.206 0.000 0.000 0.000 3/18144 950.0 0.416 0.416 0.204 0.000 0.000 0.000 3/18144 960.0 0.412 0.412 0.202 0.000 0.000 0.000 3/18144 970.0 0.408 0.408 0.200 0.000 0.000 0.000 3/18144 980.0 0.404 0.404 0.198 0.000 0.000 0.000 3/18144 990.0 0.400 0.400 0.196 0.000 0.000 0.000 3/18144 1000.0 0.396 0.396 0.194 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|