----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:04]------------------------- 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 4.287427980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.287427980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.936980460000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 S 0.00000000000000 0.50000000000000 0.18706819570933 32.065 4 S 0.50000000000000 0.00000000000000 0.81293180429067 32.065 *5 K 0.00000000000000 0.50000000000000 0.65971348222670 39.098 6 K 0.50000000000000 0.00000000000000 0.34028651777330 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.287427980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.287427980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.936980460000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 *3 S 0.00000000000000 0.50000000000000 0.18706819570933 32.065 > 3 4 S 0.50000000000000 0.00000000000000 0.81293180429067 32.065 > 4 *5 K 0.00000000000000 0.50000000000000 0.65971348222670 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.34028651777330 39.098 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.862283940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.862283940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.873960920000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 19 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 20 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 21 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 22 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 23 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 24 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 25 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 26 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 27 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 28 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 2 29 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 2 30 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 2 31 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 2 32 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 2 33 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 2 34 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 2 35 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 2 36 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 2 *37 S 0.00000000000000 0.16666666666667 0.09353409785467 32.065 > 3 38 S 0.33333333333333 0.16666666666667 0.09353409785467 32.065 > 3 39 S 0.66666666666667 0.16666666666667 0.09353409785467 32.065 > 3 40 S 0.00000000000000 0.50000000000000 0.09353409785467 32.065 > 3 41 S 0.33333333333333 0.50000000000000 0.09353409785467 32.065 > 3 42 S 0.66666666666667 0.50000000000000 0.09353409785467 32.065 > 3 43 S 0.00000000000000 0.83333333333333 0.09353409785467 32.065 > 3 44 S 0.33333333333333 0.83333333333333 0.09353409785467 32.065 > 3 45 S 0.66666666666667 0.83333333333333 0.09353409785467 32.065 > 3 46 S 0.00000000000000 0.16666666666667 0.59353409785467 32.065 > 3 47 S 0.33333333333333 0.16666666666667 0.59353409785467 32.065 > 3 48 S 0.66666666666667 0.16666666666667 0.59353409785467 32.065 > 3 49 S 0.00000000000000 0.50000000000000 0.59353409785467 32.065 > 3 50 S 0.33333333333333 0.50000000000000 0.59353409785467 32.065 > 3 51 S 0.66666666666667 0.50000000000000 0.59353409785467 32.065 > 3 52 S 0.00000000000000 0.83333333333333 0.59353409785467 32.065 > 3 53 S 0.33333333333333 0.83333333333333 0.59353409785467 32.065 > 3 54 S 0.66666666666667 0.83333333333333 0.59353409785467 32.065 > 3 55 S 0.16666666666667 0.00000000000000 0.40646590214533 32.065 > 4 56 S 0.50000000000000 0.00000000000000 0.40646590214533 32.065 > 4 57 S 0.83333333333333 0.00000000000000 0.40646590214533 32.065 > 4 58 S 0.16666666666667 0.33333333333333 0.40646590214533 32.065 > 4 59 S 0.50000000000000 0.33333333333333 0.40646590214533 32.065 > 4 60 S 0.83333333333333 0.33333333333333 0.40646590214533 32.065 > 4 61 S 0.16666666666667 0.66666666666667 0.40646590214533 32.065 > 4 62 S 0.50000000000000 0.66666666666667 0.40646590214533 32.065 > 4 63 S 0.83333333333333 0.66666666666667 0.40646590214533 32.065 > 4 64 S 0.16666666666667 0.00000000000000 0.90646590214533 32.065 > 4 65 S 0.50000000000000 0.00000000000000 0.90646590214533 32.065 > 4 66 S 0.83333333333333 0.00000000000000 0.90646590214533 32.065 > 4 67 S 0.16666666666667 0.33333333333333 0.90646590214533 32.065 > 4 68 S 0.50000000000000 0.33333333333333 0.90646590214533 32.065 > 4 69 S 0.83333333333333 0.33333333333333 0.90646590214533 32.065 > 4 70 S 0.16666666666667 0.66666666666667 0.90646590214533 32.065 > 4 71 S 0.50000000000000 0.66666666666667 0.90646590214533 32.065 > 4 72 S 0.83333333333333 0.66666666666667 0.90646590214533 32.065 > 4 *73 K 0.00000000000000 0.16666666666667 0.32985674111335 39.098 > 5 74 K 0.33333333333333 0.16666666666667 0.32985674111335 39.098 > 5 75 K 0.66666666666667 0.16666666666667 0.32985674111335 39.098 > 5 76 K 0.00000000000000 0.50000000000000 0.32985674111335 39.098 > 5 77 K 0.33333333333333 0.50000000000000 0.32985674111335 39.098 > 5 78 K 0.66666666666667 0.50000000000000 0.32985674111335 39.098 > 5 79 K 0.00000000000000 0.83333333333333 0.32985674111335 39.098 > 5 80 K 0.33333333333333 0.83333333333333 0.32985674111335 39.098 > 5 81 K 0.66666666666667 0.83333333333333 0.32985674111335 39.098 > 5 82 K 0.00000000000000 0.16666666666667 0.82985674111335 39.098 > 5 83 K 0.33333333333333 0.16666666666667 0.82985674111335 39.098 > 5 84 K 0.66666666666667 0.16666666666667 0.82985674111335 39.098 > 5 85 K 0.00000000000000 0.50000000000000 0.82985674111335 39.098 > 5 86 K 0.33333333333333 0.50000000000000 0.82985674111335 39.098 > 5 87 K 0.66666666666667 0.50000000000000 0.82985674111335 39.098 > 5 88 K 0.00000000000000 0.83333333333333 0.82985674111335 39.098 > 5 89 K 0.33333333333333 0.83333333333333 0.82985674111335 39.098 > 5 90 K 0.66666666666667 0.83333333333333 0.82985674111335 39.098 > 5 91 K 0.16666666666667 0.00000000000000 0.17014325888665 39.098 > 6 92 K 0.50000000000000 0.00000000000000 0.17014325888665 39.098 > 6 93 K 0.83333333333333 0.00000000000000 0.17014325888665 39.098 > 6 94 K 0.16666666666667 0.33333333333333 0.17014325888665 39.098 > 6 95 K 0.50000000000000 0.33333333333333 0.17014325888665 39.098 > 6 96 K 0.83333333333333 0.33333333333333 0.17014325888665 39.098 > 6 97 K 0.16666666666667 0.66666666666667 0.17014325888665 39.098 > 6 98 K 0.50000000000000 0.66666666666667 0.17014325888665 39.098 > 6 99 K 0.83333333333333 0.66666666666667 0.17014325888665 39.098 > 6 100 K 0.16666666666667 0.00000000000000 0.67014325888665 39.098 > 6 101 K 0.50000000000000 0.00000000000000 0.67014325888665 39.098 > 6 102 K 0.83333333333333 0.00000000000000 0.67014325888665 39.098 > 6 103 K 0.16666666666667 0.33333333333333 0.67014325888665 39.098 > 6 104 K 0.50000000000000 0.33333333333333 0.67014325888665 39.098 > 6 105 K 0.83333333333333 0.33333333333333 0.67014325888665 39.098 > 6 106 K 0.16666666666667 0.66666666666667 0.67014325888665 39.098 > 6 107 K 0.50000000000000 0.66666666666667 0.67014325888665 39.098 > 6 108 K 0.83333333333333 0.66666666666667 0.67014325888665 39.098 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8164384 0.0000000 0.0000000 0.0000000 3.8164384 0.0000000 0.0000000 0.0000000 3.6731910 -------------------------- Born effective charges -------------------------- 1 Li 1.0098488 0.0000000 0.0000000 0.0000000 1.0098488 0.0000000 0.0000000 0.0000000 0.6391306 2 Li 1.0098488 0.0000000 0.0000000 0.0000000 1.0098488 0.0000000 0.0000000 0.0000000 0.6391306 3 S -2.0787272 0.0000000 0.0000000 0.0000000 -2.0787272 0.0000000 0.0000000 0.0000000 -1.8283800 4 S -2.0787272 0.0000000 0.0000000 0.0000000 -2.0787272 0.0000000 0.0000000 0.0000000 -1.8283800 5 K 1.0688784 0.0000000 0.0000000 0.0000000 1.0688784 0.0000000 0.0000000 0.0000000 1.1892494 6 K 1.0688784 0.0000000 0.0000000 0.0000000 1.0688784 0.0000000 0.0000000 0.0000000 1.1892494 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.150 --------------------------------- 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:54:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 4.287427980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.287427980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.936980460000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 S 0.00000000000000 0.50000000000000 0.18706819570933 32.065 4 S 0.50000000000000 0.00000000000000 0.81293180429067 32.065 5 K 0.00000000000000 0.50000000000000 0.65971348222670 39.098 6 K 0.50000000000000 0.00000000000000 0.34028651777330 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.862283940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.862283940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.873960920000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 19 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 19 20 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 19 21 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 19 22 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 19 23 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 19 24 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 19 25 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 19 26 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 19 27 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 19 28 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 19 29 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 19 30 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 19 31 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 19 32 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 19 33 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 19 34 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 19 35 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 19 36 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 19 37 S 0.00000000000000 0.16666666666667 0.09353409785467 32.065 > 37 38 S 0.33333333333333 0.16666666666667 0.09353409785467 32.065 > 37 39 S 0.66666666666667 0.16666666666667 0.09353409785467 32.065 > 37 40 S 0.00000000000000 0.50000000000000 0.09353409785467 32.065 > 37 41 S 0.33333333333333 0.50000000000000 0.09353409785467 32.065 > 37 42 S 0.66666666666667 0.50000000000000 0.09353409785467 32.065 > 37 43 S 0.00000000000000 0.83333333333333 0.09353409785467 32.065 > 37 44 S 0.33333333333333 0.83333333333333 0.09353409785467 32.065 > 37 45 S 0.66666666666667 0.83333333333333 0.09353409785467 32.065 > 37 46 S 0.00000000000000 0.16666666666667 0.59353409785467 32.065 > 37 47 S 0.33333333333333 0.16666666666667 0.59353409785467 32.065 > 37 48 S 0.66666666666667 0.16666666666667 0.59353409785467 32.065 > 37 49 S 0.00000000000000 0.50000000000000 0.59353409785467 32.065 > 37 50 S 0.33333333333333 0.50000000000000 0.59353409785467 32.065 > 37 51 S 0.66666666666667 0.50000000000000 0.59353409785467 32.065 > 37 52 S 0.00000000000000 0.83333333333333 0.59353409785467 32.065 > 37 53 S 0.33333333333333 0.83333333333333 0.59353409785467 32.065 > 37 54 S 0.66666666666667 0.83333333333333 0.59353409785467 32.065 > 37 55 S 0.16666666666667 0.00000000000000 0.40646590214533 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.40646590214533 32.065 > 55 57 S 0.83333333333333 0.00000000000000 0.40646590214533 32.065 > 55 58 S 0.16666666666667 0.33333333333333 0.40646590214533 32.065 > 55 59 S 0.50000000000000 0.33333333333333 0.40646590214533 32.065 > 55 60 S 0.83333333333333 0.33333333333333 0.40646590214533 32.065 > 55 61 S 0.16666666666667 0.66666666666667 0.40646590214533 32.065 > 55 62 S 0.50000000000000 0.66666666666667 0.40646590214533 32.065 > 55 63 S 0.83333333333333 0.66666666666667 0.40646590214533 32.065 > 55 64 S 0.16666666666667 0.00000000000000 0.90646590214533 32.065 > 55 65 S 0.50000000000000 0.00000000000000 0.90646590214533 32.065 > 55 66 S 0.83333333333333 0.00000000000000 0.90646590214533 32.065 > 55 67 S 0.16666666666667 0.33333333333333 0.90646590214533 32.065 > 55 68 S 0.50000000000000 0.33333333333333 0.90646590214533 32.065 > 55 69 S 0.83333333333333 0.33333333333333 0.90646590214533 32.065 > 55 70 S 0.16666666666667 0.66666666666667 0.90646590214533 32.065 > 55 71 S 0.50000000000000 0.66666666666667 0.90646590214533 32.065 > 55 72 S 0.83333333333333 0.66666666666667 0.90646590214533 32.065 > 55 73 K 0.00000000000000 0.16666666666667 0.32985674111335 39.098 > 73 74 K 0.33333333333333 0.16666666666667 0.32985674111335 39.098 > 73 75 K 0.66666666666667 0.16666666666667 0.32985674111335 39.098 > 73 76 K 0.00000000000000 0.50000000000000 0.32985674111335 39.098 > 73 77 K 0.33333333333333 0.50000000000000 0.32985674111335 39.098 > 73 78 K 0.66666666666667 0.50000000000000 0.32985674111335 39.098 > 73 79 K 0.00000000000000 0.83333333333333 0.32985674111335 39.098 > 73 80 K 0.33333333333333 0.83333333333333 0.32985674111335 39.098 > 73 81 K 0.66666666666667 0.83333333333333 0.32985674111335 39.098 > 73 82 K 0.00000000000000 0.16666666666667 0.82985674111335 39.098 > 73 83 K 0.33333333333333 0.16666666666667 0.82985674111335 39.098 > 73 84 K 0.66666666666667 0.16666666666667 0.82985674111335 39.098 > 73 85 K 0.00000000000000 0.50000000000000 0.82985674111335 39.098 > 73 86 K 0.33333333333333 0.50000000000000 0.82985674111335 39.098 > 73 87 K 0.66666666666667 0.50000000000000 0.82985674111335 39.098 > 73 88 K 0.00000000000000 0.83333333333333 0.82985674111335 39.098 > 73 89 K 0.33333333333333 0.83333333333333 0.82985674111335 39.098 > 73 90 K 0.66666666666667 0.83333333333333 0.82985674111335 39.098 > 73 91 K 0.16666666666667 0.00000000000000 0.17014325888665 39.098 > 91 92 K 0.50000000000000 0.00000000000000 0.17014325888665 39.098 > 91 93 K 0.83333333333333 0.00000000000000 0.17014325888665 39.098 > 91 94 K 0.16666666666667 0.33333333333333 0.17014325888665 39.098 > 91 95 K 0.50000000000000 0.33333333333333 0.17014325888665 39.098 > 91 96 K 0.83333333333333 0.33333333333333 0.17014325888665 39.098 > 91 97 K 0.16666666666667 0.66666666666667 0.17014325888665 39.098 > 91 98 K 0.50000000000000 0.66666666666667 0.17014325888665 39.098 > 91 99 K 0.83333333333333 0.66666666666667 0.17014325888665 39.098 > 91 100 K 0.16666666666667 0.00000000000000 0.67014325888665 39.098 > 91 101 K 0.50000000000000 0.00000000000000 0.67014325888665 39.098 > 91 102 K 0.83333333333333 0.00000000000000 0.67014325888665 39.098 > 91 103 K 0.16666666666667 0.33333333333333 0.67014325888665 39.098 > 91 104 K 0.50000000000000 0.33333333333333 0.67014325888665 39.098 > 91 105 K 0.83333333333333 0.33333333333333 0.67014325888665 39.098 > 91 106 K 0.16666666666667 0.66666666666667 0.67014325888665 39.098 > 91 107 K 0.50000000000000 0.66666666666667 0.67014325888665 39.098 > 91 108 K 0.83333333333333 0.66666666666667 0.67014325888665 39.098 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8164384 0.0000000 0.0000000 0.0000000 3.8164384 0.0000000 0.0000000 0.0000000 3.6731910 -------------------------- Born effective charges -------------------------- 1 Li 1.0098488 0.0000000 0.0000000 0.0000000 1.0098488 0.0000000 0.0000000 0.0000000 0.6391306 2 Li 1.0098488 0.0000000 0.0000000 0.0000000 1.0098488 0.0000000 0.0000000 0.0000000 0.6391306 3 S -2.0787272 0.0000000 0.0000000 0.0000000 -2.0787272 0.0000000 0.0000000 0.0000000 -1.8283800 4 S -2.0787272 0.0000000 0.0000000 0.0000000 -2.0787272 0.0000000 0.0000000 0.0000000 -1.8283800 5 K 1.0688784 0.0000000 0.0000000 0.0000000 1.0688784 0.0000000 0.0000000 0.0000000 1.1892494 6 K 1.0688784 0.0000000 0.0000000 0.0000000 1.0688784 0.0000000 0.0000000 0.0000000 1.1892494 ---------------------------------------------------------------------------- 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 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 2026-01-07 22:54:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:13]------------------------- 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 4.287427980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.287427980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.936980460000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 S 0.00000000000000 0.50000000000000 0.18706819570933 32.065 4 S 0.50000000000000 0.00000000000000 0.81293180429067 32.065 5 K 0.00000000000000 0.50000000000000 0.65971348222670 39.098 6 K 0.50000000000000 0.00000000000000 0.34028651777330 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.862283940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.862283940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.873960920000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 19 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 19 20 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 19 21 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 19 22 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 19 23 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 19 24 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 19 25 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 19 26 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 19 27 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 19 28 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 19 29 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 19 30 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 19 31 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 19 32 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 19 33 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 19 34 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 19 35 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 19 36 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 19 37 S 0.00000000000000 0.16666666666667 0.09353409785467 32.065 > 37 38 S 0.33333333333333 0.16666666666667 0.09353409785467 32.065 > 37 39 S 0.66666666666667 0.16666666666667 0.09353409785467 32.065 > 37 40 S 0.00000000000000 0.50000000000000 0.09353409785467 32.065 > 37 41 S 0.33333333333333 0.50000000000000 0.09353409785467 32.065 > 37 42 S 0.66666666666667 0.50000000000000 0.09353409785467 32.065 > 37 43 S 0.00000000000000 0.83333333333333 0.09353409785467 32.065 > 37 44 S 0.33333333333333 0.83333333333333 0.09353409785467 32.065 > 37 45 S 0.66666666666667 0.83333333333333 0.09353409785467 32.065 > 37 46 S 0.00000000000000 0.16666666666667 0.59353409785467 32.065 > 37 47 S 0.33333333333333 0.16666666666667 0.59353409785467 32.065 > 37 48 S 0.66666666666667 0.16666666666667 0.59353409785467 32.065 > 37 49 S 0.00000000000000 0.50000000000000 0.59353409785467 32.065 > 37 50 S 0.33333333333333 0.50000000000000 0.59353409785467 32.065 > 37 51 S 0.66666666666667 0.50000000000000 0.59353409785467 32.065 > 37 52 S 0.00000000000000 0.83333333333333 0.59353409785467 32.065 > 37 53 S 0.33333333333333 0.83333333333333 0.59353409785467 32.065 > 37 54 S 0.66666666666667 0.83333333333333 0.59353409785467 32.065 > 37 55 S 0.16666666666667 0.00000000000000 0.40646590214533 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.40646590214533 32.065 > 55 57 S 0.83333333333333 0.00000000000000 0.40646590214533 32.065 > 55 58 S 0.16666666666667 0.33333333333333 0.40646590214533 32.065 > 55 59 S 0.50000000000000 0.33333333333333 0.40646590214533 32.065 > 55 60 S 0.83333333333333 0.33333333333333 0.40646590214533 32.065 > 55 61 S 0.16666666666667 0.66666666666667 0.40646590214533 32.065 > 55 62 S 0.50000000000000 0.66666666666667 0.40646590214533 32.065 > 55 63 S 0.83333333333333 0.66666666666667 0.40646590214533 32.065 > 55 64 S 0.16666666666667 0.00000000000000 0.90646590214533 32.065 > 55 65 S 0.50000000000000 0.00000000000000 0.90646590214533 32.065 > 55 66 S 0.83333333333333 0.00000000000000 0.90646590214533 32.065 > 55 67 S 0.16666666666667 0.33333333333333 0.90646590214533 32.065 > 55 68 S 0.50000000000000 0.33333333333333 0.90646590214533 32.065 > 55 69 S 0.83333333333333 0.33333333333333 0.90646590214533 32.065 > 55 70 S 0.16666666666667 0.66666666666667 0.90646590214533 32.065 > 55 71 S 0.50000000000000 0.66666666666667 0.90646590214533 32.065 > 55 72 S 0.83333333333333 0.66666666666667 0.90646590214533 32.065 > 55 73 K 0.00000000000000 0.16666666666667 0.32985674111335 39.098 > 73 74 K 0.33333333333333 0.16666666666667 0.32985674111335 39.098 > 73 75 K 0.66666666666667 0.16666666666667 0.32985674111335 39.098 > 73 76 K 0.00000000000000 0.50000000000000 0.32985674111335 39.098 > 73 77 K 0.33333333333333 0.50000000000000 0.32985674111335 39.098 > 73 78 K 0.66666666666667 0.50000000000000 0.32985674111335 39.098 > 73 79 K 0.00000000000000 0.83333333333333 0.32985674111335 39.098 > 73 80 K 0.33333333333333 0.83333333333333 0.32985674111335 39.098 > 73 81 K 0.66666666666667 0.83333333333333 0.32985674111335 39.098 > 73 82 K 0.00000000000000 0.16666666666667 0.82985674111335 39.098 > 73 83 K 0.33333333333333 0.16666666666667 0.82985674111335 39.098 > 73 84 K 0.66666666666667 0.16666666666667 0.82985674111335 39.098 > 73 85 K 0.00000000000000 0.50000000000000 0.82985674111335 39.098 > 73 86 K 0.33333333333333 0.50000000000000 0.82985674111335 39.098 > 73 87 K 0.66666666666667 0.50000000000000 0.82985674111335 39.098 > 73 88 K 0.00000000000000 0.83333333333333 0.82985674111335 39.098 > 73 89 K 0.33333333333333 0.83333333333333 0.82985674111335 39.098 > 73 90 K 0.66666666666667 0.83333333333333 0.82985674111335 39.098 > 73 91 K 0.16666666666667 0.00000000000000 0.17014325888665 39.098 > 91 92 K 0.50000000000000 0.00000000000000 0.17014325888665 39.098 > 91 93 K 0.83333333333333 0.00000000000000 0.17014325888665 39.098 > 91 94 K 0.16666666666667 0.33333333333333 0.17014325888665 39.098 > 91 95 K 0.50000000000000 0.33333333333333 0.17014325888665 39.098 > 91 96 K 0.83333333333333 0.33333333333333 0.17014325888665 39.098 > 91 97 K 0.16666666666667 0.66666666666667 0.17014325888665 39.098 > 91 98 K 0.50000000000000 0.66666666666667 0.17014325888665 39.098 > 91 99 K 0.83333333333333 0.66666666666667 0.17014325888665 39.098 > 91 100 K 0.16666666666667 0.00000000000000 0.67014325888665 39.098 > 91 101 K 0.50000000000000 0.00000000000000 0.67014325888665 39.098 > 91 102 K 0.83333333333333 0.00000000000000 0.67014325888665 39.098 > 91 103 K 0.16666666666667 0.33333333333333 0.67014325888665 39.098 > 91 104 K 0.50000000000000 0.33333333333333 0.67014325888665 39.098 > 91 105 K 0.83333333333333 0.33333333333333 0.67014325888665 39.098 > 91 106 K 0.16666666666667 0.66666666666667 0.67014325888665 39.098 > 91 107 K 0.50000000000000 0.66666666666667 0.67014325888665 39.098 > 91 108 K 0.83333333333333 0.66666666666667 0.67014325888665 39.098 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8164384 0.0000000 0.0000000 0.0000000 3.8164384 0.0000000 0.0000000 0.0000000 3.6731910 -------------------------- Born effective charges -------------------------- 1 Li 1.0098488 0.0000000 0.0000000 0.0000000 1.0098488 0.0000000 0.0000000 0.0000000 0.6391306 2 Li 1.0098488 0.0000000 0.0000000 0.0000000 1.0098488 0.0000000 0.0000000 0.0000000 0.6391306 3 S -2.0787272 0.0000000 0.0000000 0.0000000 -2.0787272 0.0000000 0.0000000 0.0000000 -1.8283800 4 S -2.0787272 0.0000000 0.0000000 0.0000000 -2.0787272 0.0000000 0.0000000 0.0000000 -1.8283800 5 K 1.0688784 0.0000000 0.0000000 0.0000000 1.0688784 0.0000000 0.0000000 0.0000000 1.1892494 6 K 1.0688784 0.0000000 0.0000000 0.0000000 1.0688784 0.0000000 0.0000000 0.0000000 1.1892494 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.83, Number of G-points: 303, Lambda: 0.17 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: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 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 3.309 ( 0.000 0.000 -0.000) 0.000 3.309 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.364 ( -0.000 0.000 0.000) 0.000 4.408 ( 0.000 -0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 0.000 -0.000) 0.000 5.658 ( -0.000 0.000 0.000) 0.000 6.228 ( 0.000 0.000 -0.000) 0.000 9.098 ( 0.000 0.000 0.000) 0.000 9.098 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 -0.000 -0.000) 0.000 10.558 ( -0.000 0.000 0.000) 0.000 10.558 ( -0.000 0.000 0.000) 0.000 12.151 ( -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: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 30.150 0.000 0.000) 30.150 0.714 ( 36.251 0.000 0.000) 36.251 1.044 ( 52.818 0.000 0.000) 52.818 3.303 ( -0.626 0.000 0.000) 0.626 3.319 ( 0.984 0.000 0.000) 0.984 3.911 ( -8.762 0.000 0.000) 8.762 4.409 ( 0.161 0.000 0.000) 0.161 4.413 ( 4.639 0.000 0.000) 4.639 5.178 ( 7.539 0.000 0.000) 7.539 5.624 ( -3.434 0.000 0.000) 3.434 5.738 ( 8.055 0.000 0.000) 8.055 6.192 ( -3.678 0.000 0.000) 3.678 9.124 ( 2.656 0.000 0.000) 2.656 9.580 ( 0.815 0.000 0.000) 0.815 10.535 ( -2.301 0.000 0.000) 2.301 10.547 ( -1.192 0.000 0.000) 1.192 11.497 ( -2.458 0.000 0.000) 2.458 12.073 ( -7.854 0.000 0.000) 7.854 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 33.846 0.000 0.000) 33.846 1.400 ( 34.144 0.000 0.000) 34.144 2.034 ( 48.503 0.000 0.000) 48.503 3.282 ( -1.525 0.000 0.000) 1.525 3.345 ( 1.628 0.000 0.000) 1.628 3.707 ( -11.306 0.000 0.000) 11.306 4.415 ( 0.460 0.000 0.000) 0.460 4.525 ( 6.336 0.000 0.000) 6.336 5.341 ( 7.727 0.000 0.000) 7.727 5.525 ( -6.699 0.000 0.000) 6.699 5.957 ( 13.950 0.000 0.000) 13.950 6.099 ( -4.999 0.000 0.000) 4.999 9.200 ( 5.138 0.000 0.000) 5.138 9.602 ( 1.397 0.000 0.000) 1.397 10.469 ( -4.515 0.000 0.000) 4.515 10.503 ( -3.603 0.000 0.000) 3.603 11.427 ( -4.624 0.000 0.000) 4.624 11.864 ( -13.009 0.000 0.000) 13.009 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 36.011 0.000 0.000) 36.011 2.031 ( 30.509 0.000 0.000) 30.509 2.901 ( 39.772 0.000 0.000) 39.772 3.248 ( -1.776 0.000 0.000) 1.776 3.377 ( 1.548 0.000 0.000) 1.548 3.499 ( -9.423 0.000 0.000) 9.423 4.430 ( 1.184 0.000 0.000) 1.184 4.639 ( 4.983 0.000 0.000) 4.983 5.366 ( -9.562 0.000 0.000) 9.562 5.402 ( -3.622 0.000 0.000) 3.622 6.062 ( 3.265 0.000 0.000) 3.265 6.252 ( 15.561 0.000 0.000) 15.561 9.321 ( 7.267 0.000 0.000) 7.267 9.633 ( 1.784 0.000 0.000) 1.784 10.361 ( -6.534 0.000 0.000) 6.534 10.398 ( -7.273 0.000 0.000) 7.273 11.323 ( -5.942 0.000 0.000) 5.942 11.595 ( -13.865 0.000 0.000) 13.865 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 34.187 0.000 0.000) 34.187 2.574 ( 25.070 0.000 0.000) 25.070 3.227 ( 0.243 0.000 0.000) 0.243 3.299 ( -5.239 0.000 0.000) 5.239 3.397 ( 0.218 0.000 0.000) 0.218 3.602 ( 25.864 0.000 0.000) 25.864 4.467 ( 2.881 0.000 0.000) 2.881 4.709 ( 2.059 0.000 0.000) 2.059 5.159 ( -11.596 0.000 0.000) 11.596 5.196 ( -15.850 0.000 0.000) 15.850 6.231 ( 12.516 0.000 0.000) 12.516 6.528 ( 12.010 0.000 0.000) 12.010 9.479 ( 8.868 0.000 0.000) 8.868 9.674 ( 2.539 0.000 0.000) 2.539 10.217 ( -8.220 0.000 0.000) 8.220 10.225 ( -10.166 0.000 0.000) 10.166 11.207 ( -5.650 0.000 0.000) 5.650 11.349 ( -11.092 0.000 0.000) 11.092 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( 17.638 0.000 0.000) 17.638 3.054 ( 10.299 0.000 0.000) 10.299 3.197 ( -4.293 0.000 0.000) 4.293 3.372 ( -3.178 0.000 0.000) 3.178 3.383 ( 21.763 0.000 0.000) 21.763 3.967 ( 8.705 0.000 0.000) 8.705 4.552 ( 6.085 0.000 0.000) 6.085 4.718 ( -0.922 0.000 0.000) 0.922 4.863 ( -15.710 0.000 0.000) 15.710 4.926 ( -12.011 0.000 0.000) 12.011 6.488 ( 12.502 0.000 0.000) 12.502 6.690 ( 4.031 0.000 0.000) 4.031 9.662 ( 9.795 0.000 0.000) 9.795 9.739 ( 4.405 0.000 0.000) 4.405 10.024 ( -10.012 0.000 0.000) 10.012 10.045 ( -9.416 0.000 0.000) 9.416 11.118 ( -3.146 0.000 0.000) 3.146 11.175 ( -6.567 0.000 0.000) 6.567 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( -2.444 0.000 0.000) 2.444 3.134 ( 2.444 0.000 0.000) 2.444 3.255 ( -9.439 0.000 0.000) 9.439 3.255 ( 9.439 0.000 0.000) 9.439 3.852 ( -19.540 0.000 0.000) 19.540 3.852 ( 19.540 0.000 0.000) 19.540 4.701 ( -1.038 0.000 0.000) 1.038 4.701 ( 1.038 0.000 0.000) 1.038 4.708 ( -9.931 0.000 0.000) 9.931 4.708 ( 9.931 0.000 0.000) 9.931 6.673 ( -5.685 0.000 0.000) 5.685 6.673 ( 5.685 0.000 0.000) 5.685 9.853 ( -7.370 0.000 0.000) 7.370 9.853 ( 7.370 0.000 0.000) 7.370 9.855 ( -9.973 0.000 0.000) 9.973 9.855 ( 9.973 0.000 0.000) 9.973 11.098 ( -1.373 0.000 0.000) 1.373 11.098 ( 1.373 0.000 0.000) 1.373 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 21.060 21.060 0.000) 29.783 0.895 ( 22.312 22.312 0.000) 31.553 1.528 ( 37.907 37.907 0.000) 53.608 3.238 ( -3.071 -3.071 0.000) 4.343 3.400 ( 4.471 4.471 0.000) 6.324 3.837 ( -7.054 -7.054 0.000) 9.976 4.410 ( 0.381 0.381 0.000) 0.539 4.443 ( 3.034 3.034 0.000) 4.291 5.271 ( 7.120 7.120 0.000) 10.069 5.695 ( 1.989 1.989 0.000) 2.813 5.718 ( 3.046 3.046 0.000) 4.307 6.157 ( -3.429 -3.429 0.000) 4.849 8.969 ( -5.093 -5.093 0.000) 7.202 9.671 ( 3.554 3.554 0.000) 5.026 10.426 ( -6.729 -6.729 0.000) 9.517 10.620 ( 2.872 2.872 0.000) 4.062 11.536 ( 0.957 0.957 0.000) 1.353 12.000 ( -7.228 -7.228 0.000) 10.222 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 30.187 11.984 0.000) 32.479 1.441 ( 30.745 7.013 0.000) 31.535 2.320 ( 41.449 25.296 0.000) 48.558 3.189 ( -2.038 -4.832 0.000) 5.244 3.476 ( 3.199 8.389 0.000) 8.978 3.666 ( -9.815 -4.066 0.000) 10.624 4.426 ( 1.306 1.333 0.000) 1.866 4.520 ( 4.457 -0.420 0.000) 4.477 5.404 ( 5.481 5.206 0.000) 7.559 5.613 ( -6.191 8.650 0.000) 10.638 5.930 ( 14.062 -2.662 0.000) 14.312 6.074 ( -4.199 -2.386 0.000) 4.830 8.967 ( 3.450 -14.617 0.000) 15.019 9.713 ( 1.509 5.430 0.000) 5.636 10.279 ( -8.389 -11.417 0.000) 14.167 10.645 ( -0.564 6.357 0.000) 6.382 11.513 ( -2.910 6.602 0.000) 7.215 11.810 ( -11.603 -5.192 0.000) 12.712 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 33.892 6.746 0.000) 34.557 2.029 ( 28.976 1.112 0.000) 28.998 3.083 ( 35.715 16.908 0.000) 39.515 3.157 ( -1.343 -5.338 0.000) 5.504 3.482 ( -8.419 -1.743 0.000) 8.598 3.522 ( 1.583 10.482 0.000) 10.600 4.460 ( 2.144 3.053 0.000) 3.731 4.602 ( 3.668 -3.375 0.000) 4.984 5.418 ( -5.595 1.150 0.000) 5.712 5.466 ( -8.799 9.650 0.000) 13.059 6.057 ( 4.065 -0.370 0.000) 4.082 6.226 ( 15.547 -2.578 0.000) 15.759 9.068 ( 6.428 -17.603 0.000) 18.740 9.745 ( 1.943 5.117 0.000) 5.474 10.101 ( -9.914 -15.307 0.000) 18.237 10.588 ( -5.494 7.752 0.000) 9.501 11.437 ( -4.681 10.133 0.000) 11.162 11.580 ( -11.367 -1.229 0.000) 11.434 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 23.741 -2.081 0.000) 23.832 2.587 ( 32.621 3.103 0.000) 32.768 3.139 ( -0.299 -5.406 0.000) 5.414 3.318 ( -5.857 1.115 0.000) 5.962 3.541 ( 0.598 10.935 0.000) 10.951 3.703 ( 24.802 10.050 0.000) 26.761 4.513 ( 3.499 4.639 0.000) 5.810 4.652 ( 1.346 -4.755 0.000) 4.942 5.197 ( -15.565 0.015 0.000) 15.565 5.276 ( -10.567 10.804 0.000) 15.112 6.226 ( 12.006 -0.428 0.000) 12.014 6.502 ( 11.965 -2.634 0.000) 12.252 9.203 ( 7.319 -18.737 0.000) 20.116 9.796 ( 3.543 4.548 0.000) 5.765 9.898 ( -10.722 -17.958 0.000) 20.916 10.435 ( -9.789 6.652 0.000) 11.835 11.342 ( -4.752 12.539 0.000) 13.409 11.390 ( -7.854 4.528 0.000) 9.066 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 14.869 -4.884 0.000) 15.651 3.057 ( 7.352 0.168 0.000) 7.354 3.213 ( 11.742 -6.512 0.000) 13.427 3.236 ( -1.832 2.817 0.000) 3.360 3.589 ( 8.034 11.460 0.000) 13.995 4.031 ( 6.931 6.114 0.000) 9.242 4.595 ( 4.118 4.140 0.000) 5.839 4.653 ( -1.184 -4.330 0.000) 4.489 4.893 ( -12.257 3.176 0.000) 12.662 5.064 ( -10.892 11.607 0.000) 15.917 6.472 ( 11.999 -1.518 0.000) 12.095 6.663 ( 4.097 -2.597 0.000) 4.850 9.349 ( 7.704 -19.462 0.000) 20.932 9.693 ( -10.214 -19.303 0.000) 21.839 9.889 ( 6.116 4.083 0.000) 7.354 10.230 ( -10.741 4.816 0.000) 11.771 11.264 ( -2.981 13.750 0.000) 14.069 11.276 ( -3.950 9.914 0.000) 10.672 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( -1.669 -4.273 0.000) 4.588 3.082 ( 1.669 -4.273 0.000) 4.588 3.273 ( -3.893 1.236 0.000) 4.085 3.273 ( 3.893 1.236 0.000) 4.085 3.910 ( -17.543 5.471 0.000) 18.376 3.910 ( 17.543 5.471 0.000) 18.376 4.624 ( -0.858 -2.049 0.000) 2.221 4.624 ( 0.858 -2.049 0.000) 2.221 4.872 ( -7.766 10.778 0.000) 13.284 4.872 ( 7.766 10.778 0.000) 13.284 6.650 ( -5.425 -2.264 0.000) 5.878 6.650 ( 5.425 -2.264 0.000) 5.878 9.508 ( -8.773 -19.707 0.000) 21.572 9.508 ( 8.773 -19.707 0.000) 21.572 10.036 ( -8.939 3.943 0.000) 9.770 10.036 ( 8.939 3.943 0.000) 9.770 11.236 ( -0.229 13.080 0.000) 13.082 11.236 ( 0.229 13.080 0.000) 13.082 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 22.261 22.261 0.000) 31.482 1.703 ( 18.809 18.809 0.000) 26.600 2.890 ( 31.415 31.415 0.000) 44.428 3.115 ( -2.851 -2.851 0.000) 4.032 3.560 ( -6.422 -6.422 0.000) 9.082 3.630 ( 6.916 6.916 0.000) 9.781 4.470 ( 3.178 3.178 0.000) 4.494 4.515 ( 0.058 0.058 0.000) 0.082 5.482 ( 1.341 1.341 0.000) 1.897 5.807 ( 3.415 3.415 0.000) 4.830 5.887 ( 5.555 5.555 0.000) 7.856 6.028 ( -1.399 -1.399 0.000) 1.978 8.782 ( -4.113 -4.113 0.000) 5.816 9.771 ( 1.254 1.254 0.000) 1.773 10.045 ( -12.616 -12.616 0.000) 17.842 10.719 ( 0.715 0.715 0.000) 1.012 11.616 ( 3.399 3.399 0.000) 4.807 11.685 ( -6.929 -6.929 0.000) 9.799 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 22.246 7.949 0.000) 23.623 2.135 ( 27.981 14.351 0.000) 31.446 3.075 ( -1.415 -3.084 0.000) 3.393 3.431 ( -5.262 -1.640 0.000) 5.512 3.485 ( 27.399 21.167 0.000) 34.623 3.731 ( 3.368 10.378 0.000) 10.911 4.526 ( 1.082 -4.049 0.000) 4.191 4.546 ( 4.517 5.785 0.000) 7.340 5.415 ( -8.344 -2.209 0.000) 8.632 5.707 ( -7.841 14.023 0.000) 16.066 6.061 ( 5.289 1.188 0.000) 5.420 6.157 ( 15.481 -4.237 0.000) 16.050 8.780 ( 2.944 -10.877 0.000) 11.268 9.787 ( 0.834 -0.061 0.000) 0.836 9.793 ( -13.097 -16.090 0.000) 20.747 10.658 ( -7.005 -1.002 0.000) 7.076 11.572 ( -4.105 1.086 0.000) 4.247 11.646 ( -0.073 10.098 0.000) 10.099 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 19.478 0.774 0.000) 19.493 2.689 ( 27.824 7.505 0.000) 28.819 3.056 ( -0.655 -3.054 0.000) 3.124 3.329 ( -4.080 0.092 0.000) 4.081 3.767 ( 0.881 11.772 0.000) 11.805 3.954 ( 18.900 14.434 0.000) 23.781 4.553 ( 1.594 -5.070 0.000) 5.315 4.641 ( 5.008 8.294 0.000) 9.688 5.189 ( -13.600 -1.114 0.000) 13.646 5.532 ( -9.973 14.574 0.000) 17.659 6.221 ( 10.534 0.162 0.000) 10.535 6.432 ( 12.016 -4.280 0.000) 12.755 8.867 ( 5.508 -14.847 0.000) 15.835 9.542 ( -12.553 -18.325 0.000) 22.212 9.817 ( 2.509 -1.583 0.000) 2.967 10.467 ( -11.760 -3.074 0.000) 12.155 11.526 ( -0.963 9.034 0.000) 9.085 11.624 ( -1.875 14.943 0.000) 15.060 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 12.402 -3.397 0.000) 12.858 3.040 ( -0.729 -2.335 0.000) 2.446 3.153 ( 16.735 0.733 0.000) 16.752 3.283 ( -0.403 2.021 0.000) 2.060 3.813 ( 6.159 11.442 0.000) 12.994 4.175 ( 2.530 7.864 0.000) 8.261 4.583 ( 1.449 -2.723 0.000) 3.084 4.696 ( -2.132 5.886 0.000) 6.260 4.991 ( -1.944 6.811 0.000) 7.083 5.325 ( -11.163 14.423 0.000) 18.238 6.437 ( 10.658 -1.675 0.000) 10.788 6.597 ( 4.457 -3.888 0.000) 5.914 8.984 ( 6.576 -17.249 0.000) 18.460 9.314 ( -10.781 -19.168 0.000) 21.992 9.892 ( 5.408 -2.787 0.000) 6.084 10.233 ( -11.662 -3.735 0.000) 12.245 11.524 ( 0.564 14.441 0.000) 14.452 11.583 ( -2.202 17.416 0.000) 17.555 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( -4.065 -3.807 0.000) 5.569 2.999 ( 4.065 -3.807 0.000) 5.569 3.296 ( -0.163 1.250 0.000) 1.261 3.296 ( 0.163 1.250 0.000) 1.261 4.040 ( -13.855 7.318 0.000) 15.669 4.040 ( 13.855 7.318 0.000) 15.669 4.618 ( -2.786 1.230 0.000) 3.045 4.618 ( 2.786 1.230 0.000) 3.045 5.110 ( -10.334 13.184 0.000) 16.751 5.110 ( 10.334 13.184 0.000) 16.751 6.594 ( -4.622 -3.040 0.000) 5.532 6.594 ( 4.622 -3.040 0.000) 5.532 9.128 ( -8.352 -18.727 0.000) 20.505 9.128 ( 8.352 -18.727 0.000) 20.505 10.031 ( -8.860 -3.528 0.000) 9.537 10.031 ( 8.860 -3.528 0.000) 9.537 11.545 ( -1.567 17.254 0.000) 17.325 11.545 ( 1.567 17.254 0.000) 17.325 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 12.796 12.796 0.000) 18.096 2.474 ( 19.865 19.865 0.000) 28.094 3.034 ( -1.305 -1.305 0.000) 1.846 3.374 ( -2.940 -2.940 0.000) 4.157 3.903 ( 6.745 6.745 0.000) 9.539 3.906 ( 19.907 19.907 0.000) 28.152 4.462 ( -1.986 -1.986 0.000) 2.808 4.679 ( 7.611 7.611 0.000) 10.764 5.319 ( -7.590 -7.590 0.000) 10.733 5.910 ( 1.246 1.246 0.000) 1.762 6.116 ( 4.694 4.694 0.000) 6.638 6.135 ( 6.908 6.908 0.000) 9.770 8.650 ( -2.923 -2.923 0.000) 4.134 9.484 ( -15.521 -15.521 0.000) 21.951 9.771 ( -0.996 -0.996 0.000) 1.409 10.554 ( -8.961 -8.961 0.000) 12.672 11.627 ( 4.157 4.157 0.000) 5.878 11.805 ( 6.089 6.089 0.000) 8.611 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 13.052 4.598 0.000) 13.839 2.872 ( 19.624 10.654 0.000) 22.330 3.019 ( -0.060 -0.592 0.000) 0.595 3.328 ( -1.483 0.058 0.000) 1.484 3.982 ( 1.857 9.973 0.000) 10.145 4.216 ( 11.015 11.493 0.000) 15.919 4.467 ( 2.606 -3.378 0.000) 4.267 4.826 ( 6.523 10.523 0.000) 12.381 5.146 ( -8.468 -3.357 0.000) 9.109 5.797 ( -9.268 10.914 0.000) 14.318 6.246 ( 8.494 2.758 0.000) 8.930 6.358 ( 11.804 -2.160 0.000) 12.000 8.642 ( 1.495 -8.362 0.000) 8.494 9.199 ( -13.613 -16.737 0.000) 21.574 9.766 ( 0.804 -3.030 0.000) 3.135 10.343 ( -11.975 -8.914 0.000) 14.929 11.717 ( 4.723 9.960 0.000) 11.023 11.884 ( 2.224 11.285 0.000) 11.502 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 9.491 -0.558 0.000) 9.508 2.994 ( -1.315 -1.892 0.000) 2.304 3.209 ( 11.986 4.287 0.000) 12.730 3.320 ( 0.523 1.896 0.000) 1.967 4.026 ( 4.368 10.152 0.000) 11.052 4.307 ( -1.858 5.205 0.000) 5.527 4.549 ( 5.336 -0.662 0.000) 5.377 4.815 ( -7.607 6.152 0.000) 9.783 5.141 ( 8.627 7.940 0.000) 11.725 5.591 ( -11.550 11.918 0.000) 16.597 6.424 ( 8.841 0.733 0.000) 8.871 6.531 ( 5.268 -2.281 0.000) 5.740 8.695 ( 3.873 -12.402 0.000) 12.993 8.963 ( -10.448 -16.604 0.000) 19.618 9.812 ( 4.075 -4.902 0.000) 6.374 10.114 ( -11.044 -7.846 0.000) 13.547 11.802 ( 3.907 13.516 0.000) 14.070 11.898 ( -0.642 14.366 0.000) 14.380 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( -4.524 -2.139 0.000) 5.004 2.941 ( 4.524 -2.139 0.000) 5.004 3.326 ( -1.147 1.997 0.000) 2.303 3.326 ( 1.147 1.997 0.000) 2.303 4.176 ( -9.629 6.300 0.000) 11.506 4.176 ( 9.629 6.300 0.000) 11.506 4.666 ( -6.770 3.510 0.000) 7.626 4.666 ( 6.770 3.510 0.000) 7.626 5.357 ( -12.203 11.424 0.000) 16.716 5.357 ( 12.203 11.424 0.000) 16.716 6.550 ( -3.256 -1.037 0.000) 3.417 6.550 ( 3.256 -1.037 0.000) 3.417 8.796 ( -6.750 -15.137 0.000) 16.574 8.796 ( 6.750 -15.137 0.000) 16.574 9.928 ( -7.891 -6.489 0.000) 10.216 9.928 ( 7.891 -6.489 0.000) 10.216 11.865 ( -2.574 15.057 0.000) 15.276 11.865 ( 2.574 15.057 0.000) 15.276 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 6.489 6.489 0.000) 9.177 2.983 ( 0.023 0.023 0.000) 0.033 3.121 ( 10.778 10.778 0.000) 15.243 3.337 ( 0.869 0.869 0.000) 1.228 4.132 ( 4.896 4.896 0.000) 6.924 4.369 ( 3.805 3.805 0.000) 5.381 4.451 ( 2.696 2.696 0.000) 3.812 5.042 ( 10.496 10.496 0.000) 14.844 5.058 ( -4.569 -4.569 0.000) 6.462 5.881 ( -2.703 -2.703 0.000) 3.822 6.337 ( 6.506 6.506 0.000) 9.200 6.401 ( 6.458 6.458 0.000) 9.133 8.531 ( -3.390 -3.390 0.000) 4.794 8.901 ( -13.640 -13.640 0.000) 19.290 9.719 ( -1.429 -1.429 0.000) 2.021 10.147 ( -10.644 -10.644 0.000) 15.052 11.897 ( 8.330 8.330 0.000) 11.781 12.054 ( 6.182 6.182 0.000) 8.742 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 5.899 1.566 0.000) 6.103 2.965 ( -1.687 -1.247 0.000) 2.098 3.303 ( 6.824 4.979 0.000) 8.447 3.361 ( 1.410 2.312 0.000) 2.708 4.193 ( 2.841 6.587 0.000) 7.173 4.367 ( -3.397 1.011 0.000) 3.544 4.570 ( 8.447 3.269 0.000) 9.057 4.920 ( -8.118 3.917 0.000) 9.014 5.283 ( 12.718 6.849 0.000) 14.445 5.746 ( -9.792 3.285 0.000) 10.328 6.477 ( 6.933 4.638 0.000) 8.341 6.533 ( 5.261 2.709 0.000) 5.917 8.501 ( 0.236 -7.660 0.000) 7.663 8.677 ( -9.294 -12.692 0.000) 15.731 9.722 ( 1.920 -3.950 0.000) 4.392 9.949 ( -9.322 -8.690 0.000) 12.744 12.034 ( 5.704 10.196 0.000) 11.683 12.127 ( 1.422 9.055 0.000) 9.166 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -3.805 -0.861 0.000) 3.902 2.913 ( 3.805 -0.861 0.000) 3.902 3.374 ( -0.809 2.739 0.000) 2.856 3.374 ( 0.809 2.739 0.000) 2.856 4.273 ( -5.236 3.604 0.000) 6.357 4.273 ( 5.236 3.604 0.000) 6.357 4.748 ( -9.367 4.673 0.000) 10.468 4.748 ( 9.367 4.673 0.000) 10.468 5.528 ( -12.229 5.842 0.000) 13.553 5.528 ( 12.229 5.842 0.000) 13.553 6.569 ( -1.767 3.018 0.000) 3.497 6.569 ( 1.767 3.018 0.000) 3.497 8.544 ( -4.379 -10.755 0.000) 11.612 8.544 ( 4.379 -10.755 0.000) 11.612 9.798 ( -5.957 -6.434 0.000) 8.768 9.798 ( 5.957 -6.434 0.000) 8.768 12.115 ( -2.508 10.431 0.000) 10.728 12.115 ( 2.508 10.431 0.000) 10.728 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 2.366 2.366 0.000) 3.346 2.939 ( -1.557 -1.557 0.000) 2.203 3.388 ( 3.409 3.409 0.000) 4.822 3.405 ( 1.980 1.980 0.000) 2.800 4.276 ( 2.492 2.492 0.000) 3.524 4.356 ( -1.720 -1.720 0.000) 2.432 4.681 ( 7.607 7.607 0.000) 10.758 4.935 ( -2.611 -2.611 0.000) 3.693 5.427 ( 8.218 8.218 0.000) 11.622 5.724 ( -4.756 -4.756 0.000) 6.725 6.582 ( 5.242 5.242 0.000) 7.413 6.610 ( 3.989 3.989 0.000) 5.641 8.395 ( -3.211 -3.211 0.000) 4.540 8.477 ( -7.726 -7.726 0.000) 10.926 9.672 ( -0.914 -0.914 0.000) 1.292 9.794 ( -6.893 -6.893 0.000) 9.748 12.193 ( 6.057 6.057 0.000) 8.566 12.249 ( 3.523 3.523 0.000) 4.982 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -2.168 -0.259 0.000) 2.183 2.903 ( 2.168 -0.259 0.000) 2.183 3.425 ( -0.293 2.222 0.000) 2.241 3.425 ( 0.293 2.222 0.000) 2.241 4.317 ( -2.056 1.053 0.000) 2.310 4.317 ( 2.056 1.053 0.000) 2.310 4.833 ( -7.266 3.626 0.000) 8.121 4.833 ( 7.266 3.626 0.000) 8.121 5.592 ( -8.220 1.277 0.000) 8.318 5.592 ( 8.220 1.277 0.000) 8.318 6.646 ( -0.812 4.020 0.000) 4.102 6.646 ( 0.812 4.020 0.000) 4.102 8.382 ( -2.007 -5.825 0.000) 6.161 8.382 ( 2.007 -5.826 0.000) 6.161 9.693 ( -3.210 -3.995 0.000) 5.125 9.693 ( 3.210 -3.995 0.000) 5.125 12.267 ( -1.519 5.209 0.000) 5.426 12.267 ( 1.519 5.209 0.000) 5.426 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.318 ( 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: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -0.000 0.000 27.101) 27.101 0.572 ( 0.000 0.000 27.101) 27.101 0.966 ( 0.000 0.000 46.329) 46.329 3.204 ( -0.000 -0.000 -9.521) 9.521 3.204 ( 0.000 0.000 -9.521) 9.521 3.967 ( 0.000 0.000 -4.093) 4.093 4.459 ( 0.000 0.000 4.380) 4.380 4.459 ( 0.000 0.000 4.380) 4.380 5.653 ( 0.000 0.000 -0.434) 0.434 5.653 ( -0.000 0.000 -0.434) 0.434 5.779 ( -0.000 -0.000 -20.817) 20.817 6.527 ( 0.000 0.000 13.664) 13.664 9.098 ( -0.000 -0.000 0.021) 0.021 9.098 ( 0.000 0.000 0.021) 0.021 9.573 ( 0.000 0.000 0.051) 0.051 10.557 ( 0.000 0.000 -0.082) 0.082 10.557 ( -0.000 -0.000 -0.082) 0.082 12.902 ( 0.000 -0.000 0.088) 0.088 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 17.721 0.000 19.651) 26.462 0.912 ( 28.061 0.000 16.748) 32.679 1.428 ( 39.468 0.000 30.229) 49.714 3.219 ( 1.492 0.000 -9.093) 9.215 3.264 ( 2.402 0.000 -8.429) 8.764 3.882 ( -7.842 0.000 0.335) 7.849 4.430 ( -0.169 0.000 1.027) 1.041 4.457 ( -0.214 0.000 4.077) 4.082 5.292 ( -13.430 0.000 -2.837) 13.727 5.620 ( -3.389 0.000 -0.393) 3.411 5.862 ( 7.402 0.000 6.846) 10.083 6.283 ( -8.199 0.000 11.219) 13.896 9.124 ( 2.654 0.000 0.019) 2.654 9.565 ( 1.508 0.000 -1.601) 2.199 10.246 ( 53.993 0.000 -48.736) 72.735 10.534 ( -2.296 0.000 -0.077) 2.297 10.550 ( -0.551 0.000 -0.122) 0.564 12.601 ( -23.217 0.000 12.601) 26.416 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 27.949 0.000 6.070) 28.600 1.505 ( 31.350 0.000 9.628) 32.795 2.270 ( 44.157 0.000 19.635) 48.326 3.250 ( -3.015 0.000 -6.452) 7.122 3.259 ( 2.578 0.000 -7.855) 8.267 3.707 ( -9.348 0.000 3.541) 9.997 4.452 ( -0.224 0.000 3.208) 3.216 4.500 ( 6.090 0.000 -3.193) 6.876 5.224 ( 2.009 0.000 -10.807) 10.992 5.522 ( -6.621 0.000 -0.279) 6.627 6.054 ( 11.177 0.000 8.068) 13.785 6.168 ( -3.674 0.000 5.713) 6.792 9.200 ( 5.136 0.000 0.016) 5.136 9.595 ( 1.670 0.000 -0.649) 1.792 10.468 ( -4.506 0.000 -0.064) 4.506 10.505 ( -3.349 0.000 0.013) 3.349 10.883 ( 16.386 0.000 -32.986) 36.832 12.158 ( -21.620 0.000 13.666) 25.577 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 32.624 0.000 -2.475) 32.718 2.097 ( 29.028 0.000 6.191) 29.681 3.057 ( 30.830 0.000 8.903) 32.089 3.195 ( 1.867 0.000 -2.616) 3.214 3.313 ( 2.796 0.000 -5.952) 6.576 3.543 ( -6.342 0.000 5.890) 8.655 4.452 ( 0.350 0.000 1.930) 1.962 4.609 ( 4.095 0.000 -3.632) 5.474 5.258 ( -0.605 0.000 -12.000) 12.015 5.365 ( -9.479 0.000 -0.129) 9.480 6.112 ( 1.940 0.000 4.399) 4.808 6.328 ( 13.649 0.000 5.927) 14.880 9.321 ( 7.266 0.000 0.013) 7.266 9.630 ( 1.971 0.000 -0.241) 1.986 10.360 ( -6.523 0.000 -0.046) 6.523 10.402 ( -7.327 0.000 0.308) 7.333 11.049 ( 3.049 0.000 -18.820) 19.065 11.770 ( -18.174 0.000 10.229) 20.855 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 31.851 0.000 -7.806) 32.793 2.616 ( 23.990 0.000 3.969) 24.316 3.121 ( -0.887 0.000 -8.554) 8.600 3.354 ( -4.234 0.000 3.902) 5.758 3.358 ( 1.521 0.000 -3.665) 3.968 3.756 ( 23.059 0.000 12.322) 26.145 4.474 ( 2.198 0.000 0.598) 2.278 4.640 ( -0.691 0.000 -6.550) 6.587 5.159 ( -11.559 0.000 -0.014) 11.559 5.166 ( -8.141 0.000 -2.224) 8.439 6.249 ( 11.527 0.000 1.670) 11.647 6.575 ( 10.886 0.000 3.965) 11.585 9.479 ( 8.866 0.000 0.010) 8.866 9.673 ( 2.581 0.000 -0.054) 2.582 10.217 ( -8.210 0.000 -0.027) 8.210 10.227 ( -10.342 0.000 0.102) 10.343 11.060 ( -0.851 0.000 -10.595) 10.630 11.457 ( -13.954 0.000 7.094) 15.654 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 14.690 0.000 -8.783) 17.115 3.015 ( 16.676 0.000 2.109) 16.808 3.138 ( 0.685 0.000 -5.322) 5.366 3.349 ( 10.837 0.000 -1.752) 10.978 3.357 ( -2.085 0.000 -1.455) 2.543 3.999 ( -1.520 0.000 -0.450) 1.585 4.550 ( 5.869 0.000 -0.208) 5.873 4.646 ( 4.234 0.000 -1.066) 4.366 4.925 ( -12.085 0.000 -0.040) 12.085 4.987 ( -9.533 0.000 7.441) 12.093 6.502 ( 12.911 0.000 1.367) 12.983 6.721 ( 3.519 0.000 2.776) 4.482 9.662 ( 9.793 0.000 0.007) 9.793 9.738 ( 4.339 0.000 -0.104) 4.340 10.022 ( -10.119 0.000 -0.155) 10.120 10.044 ( -9.408 0.000 -0.011) 9.408 11.049 ( 0.348 0.000 -5.090) 5.102 11.229 ( -9.420 0.000 3.704) 10.122 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -4.071 0.000 -4.176) 5.831 3.088 ( 4.071 0.000 -4.176) 5.831 3.259 ( -8.518 0.000 0.376) 8.526 3.259 ( 8.518 0.000 0.376) 8.526 3.739 ( -21.242 0.000 -9.133) 23.123 3.739 ( 21.242 0.000 -9.133) 23.123 4.706 ( -10.045 0.000 -0.239) 10.048 4.706 ( 10.045 0.000 -0.239) 10.048 4.801 ( -9.600 0.000 8.083) 12.550 4.801 ( 9.600 0.000 8.083) 12.550 6.697 ( -6.105 0.000 2.112) 6.460 6.697 ( 6.105 0.000 2.112) 6.460 9.850 ( -7.345 0.000 -0.217) 7.348 9.850 ( 7.345 0.000 -0.217) 7.348 9.855 ( -9.968 0.000 -0.000) 9.968 9.855 ( 9.968 0.000 -0.000) 9.968 11.093 ( -4.523 0.000 -0.427) 4.543 11.093 ( 4.523 0.000 -0.427) 4.543 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 15.772 15.772 15.448) 27.132 1.078 ( 19.235 19.235 15.936) 31.526 1.782 ( 31.410 31.410 21.825) 49.492 3.223 ( -2.037 -2.037 -5.744) 6.426 3.294 ( 4.473 4.473 -9.585) 11.485 3.810 ( -6.546 -6.546 1.210) 9.337 4.436 ( 1.481 1.481 -1.554) 2.608 4.463 ( 0.438 0.438 4.547) 4.589 5.214 ( -2.848 -2.848 -7.737) 8.722 5.710 ( 2.936 2.936 -0.671) 4.206 5.845 ( 2.440 2.440 9.401) 10.015 6.227 ( -4.442 -4.442 7.917) 10.107 8.981 ( -4.728 -4.728 1.089) 6.774 9.661 ( 3.272 3.272 -0.865) 4.708 10.426 ( -6.689 -6.689 -0.007) 9.459 10.601 ( 9.461 9.461 -13.480) 18.993 10.674 ( 21.083 21.083 -31.338) 43.256 12.420 ( -15.881 -15.881 14.189) 26.566 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 24.545 12.818 6.300) 28.398 1.574 ( 28.667 7.680 11.391) 31.789 2.483 ( 37.797 19.945 14.047) 44.986 3.176 ( -1.981 -3.088 -3.526) 5.088 3.377 ( 3.485 7.579 -9.193) 12.414 3.662 ( -8.006 -4.274 2.686) 9.465 4.472 ( 0.581 1.844 3.751) 4.219 4.496 ( 4.142 -0.335 -2.997) 5.123 5.224 ( 2.592 1.080 -13.703) 13.987 5.648 ( -6.374 11.068 0.910) 12.805 6.021 ( 12.190 -3.238 7.484) 14.666 6.140 ( -3.564 -2.664 5.613) 7.163 8.979 ( 3.271 -13.855 1.095) 14.278 9.702 ( 1.602 5.181 -1.035) 5.521 10.280 ( -8.310 -11.395 0.099) 14.104 10.644 ( -0.469 6.277 -0.273) 6.301 11.046 ( 12.205 13.375 -28.415) 33.694 12.078 ( -17.996 -7.594 12.485) 23.182 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 29.846 7.395 -1.361) 30.779 2.132 ( 27.991 3.599 7.986) 29.329 3.053 ( 7.898 -2.008 -4.398) 9.260 3.262 ( 19.043 9.768 7.436) 22.657 3.430 ( 3.804 8.934 -5.070) 10.954 3.533 ( -3.365 -0.124 4.717) 5.795 4.487 ( 1.083 3.347 2.237) 4.170 4.568 ( 2.552 -3.656 -3.853) 5.893 5.256 ( -0.743 0.847 -11.785) 11.839 5.493 ( -9.587 11.188 0.505) 14.742 6.102 ( 2.389 -0.871 4.007) 4.746 6.296 ( 13.895 -3.300 5.461) 15.290 9.076 ( 6.232 -17.079 0.753) 18.196 9.736 ( 2.138 4.865 -0.743) 5.366 10.103 ( -9.874 -15.273 0.206) 18.188 10.587 ( -5.507 7.626 -0.062) 9.407 11.181 ( 2.938 11.711 -16.633) 20.554 11.750 ( -15.242 -1.577 9.213) 17.880 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 28.441 1.738 -5.635) 29.046 2.641 ( 23.907 2.307 4.223) 24.387 3.084 ( 1.263 -3.064 -5.283) 6.237 3.312 ( -4.829 -0.223 -0.024) 4.834 3.498 ( 0.669 9.203 -3.550) 9.886 3.836 ( 21.209 7.811 10.412) 24.884 4.522 ( 2.759 4.540 0.518) 5.338 4.584 ( -0.614 -4.438 -6.035) 7.516 5.171 ( -7.835 0.466 -1.915) 8.079 5.283 ( -11.370 11.410 0.389) 16.112 6.240 ( 11.201 -0.775 1.393) 11.314 6.545 ( 10.967 -2.995 3.684) 11.951 9.208 ( 7.155 -18.479 0.441) 19.821 9.791 ( 3.623 4.290 -0.465) 5.635 9.901 ( -10.700 -17.789 0.217) 20.760 10.435 ( -9.729 6.735 0.007) 11.833 11.199 ( -0.316 12.731 -9.519) 15.899 11.496 ( -10.869 4.332 6.099) 13.194 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 17.067 -3.377 -3.183) 17.687 2.986 ( 8.255 -0.317 -3.893) 9.133 3.189 ( 7.788 1.890 -2.505) 8.396 3.233 ( -0.194 -3.472 0.707) 3.548 3.534 ( 5.582 10.675 -4.385) 12.820 4.042 ( -2.326 4.047 -1.984) 5.072 4.585 ( 3.253 1.269 0.022) 3.491 4.617 ( 6.144 0.714 -0.395) 6.198 4.984 ( -9.593 2.870 5.701) 11.522 5.078 ( -9.695 10.779 1.560) 14.582 6.485 ( 12.444 -1.658 1.261) 12.618 6.693 ( 3.634 -2.784 2.632) 5.280 9.351 ( 7.580 -19.350 0.186) 20.782 9.693 ( -10.250 -19.167 0.063) 21.735 9.887 ( 6.211 4.027 -0.191) 7.405 10.231 ( -10.735 5.011 0.079) 11.848 11.194 ( 0.336 13.560 -4.789) 14.384 11.324 ( -6.875 9.503 2.820) 12.063 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( -1.202 -2.341 -2.227) 3.447 3.062 ( 1.202 -2.341 -2.227) 3.447 3.250 ( -4.661 -0.539 -1.521) 4.933 3.250 ( 4.661 -0.539 -1.521) 4.933 3.808 ( -17.929 6.365 -8.242) 20.733 3.808 ( 17.929 6.365 -8.242) 20.733 4.674 ( -3.517 -1.274 3.108) 4.864 4.674 ( 3.517 -1.274 3.108) 4.864 4.916 ( -5.119 9.620 4.389) 11.748 4.916 ( 5.119 9.620 4.389) 11.748 6.672 ( -5.835 -2.394 2.016) 6.621 6.672 ( 5.835 -2.394 2.016) 6.621 9.508 ( -8.743 -19.607 0.041) 21.468 9.508 ( 8.743 -19.607 0.041) 21.468 10.036 ( -9.035 4.054 -0.007) 9.903 10.036 ( 9.035 4.054 -0.007) 9.903 11.226 ( -3.252 12.700 -0.828) 13.136 11.226 ( 3.252 12.700 -0.828) 13.136 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 20.568 20.568 4.636) 29.455 1.823 ( 17.899 17.899 11.075) 27.630 2.907 ( 16.709 16.709 0.131) 23.630 3.186 ( 8.909 8.909 5.336) 13.682 3.529 ( 7.260 7.260 -9.162) 13.760 3.559 ( -5.536 -5.536 2.634) 8.260 4.485 ( -0.574 -0.574 -3.698) 3.786 4.521 ( 2.901 2.901 4.283) 5.931 5.267 ( 2.442 2.442 -15.388) 15.771 5.877 ( 5.525 5.525 -0.965) 7.873 5.953 ( 2.394 2.394 9.019) 9.633 6.084 ( -2.293 -2.293 4.949) 5.916 8.802 ( -4.125 -4.125 1.745) 6.089 9.758 ( 1.352 1.352 -1.187) 2.251 10.046 ( -12.567 -12.567 0.167) 17.773 10.717 ( 0.691 0.691 -0.227) 1.004 11.285 ( 9.876 9.876 -19.340) 23.855 11.900 ( -9.671 -9.671 9.497) 16.650 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 22.658 15.434 1.043) 27.435 2.241 ( 23.953 7.768 8.648) 26.624 3.012 ( 0.755 -1.582 -5.264) 5.548 3.405 ( -3.539 -0.257 -1.363) 3.801 3.626 ( 19.452 15.300 9.686) 26.577 3.652 ( 7.471 11.062 -5.477) 14.429 4.476 ( -0.191 -4.479 -5.127) 6.811 4.584 ( 3.571 5.664 3.174) 7.410 5.278 ( -2.104 0.702 -10.195) 10.434 5.756 ( -9.551 15.004 2.526) 17.964 6.088 ( 3.456 -0.160 2.595) 4.324 6.203 ( 14.678 -5.993 3.934) 16.336 8.795 ( 2.586 -10.769 1.350) 11.157 9.777 ( 0.485 -0.540 -0.850) 1.118 9.797 ( -12.468 -15.470 0.251) 19.870 10.657 ( -6.815 -0.843 -0.005) 6.867 11.421 ( 4.456 11.455 -11.210) 16.636 11.735 ( -6.852 0.655 5.617) 8.885 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 20.304 5.320 0.005) 20.989 2.709 ( 22.718 5.091 2.378) 23.403 3.033 ( 2.123 -1.782 -1.605) 3.203 3.311 ( -4.509 -0.227 -1.088) 4.644 3.704 ( 1.738 11.505 -5.669) 12.943 4.027 ( 14.843 10.700 5.031) 18.976 4.487 ( 1.920 -4.176 -5.314) 7.026 4.657 ( 3.795 8.344 1.374) 9.269 5.179 ( -7.353 0.269 -0.621) 7.384 5.553 ( -10.937 15.353 1.556) 18.915 6.226 ( 10.245 -0.389 0.622) 10.272 6.464 ( 11.423 -5.103 2.778) 12.816 8.875 ( 5.181 -14.804 0.728) 15.701 9.545 ( -12.570 -18.323 0.244) 22.221 9.812 ( 2.709 -1.449 -0.434) 3.103 10.470 ( -11.621 -2.879 0.320) 11.977 11.477 ( 1.728 14.139 -5.881) 15.410 11.633 ( -3.973 9.560 2.149) 10.573 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( 13.044 -1.736 1.677) 13.265 2.997 ( 4.867 1.026 -5.085) 7.113 3.151 ( 8.934 -1.701 2.211) 9.359 3.254 ( -0.449 1.888 -2.770) 3.382 3.756 ( 5.674 11.760 -5.035) 13.994 4.136 ( -3.509 5.026 -5.327) 8.121 4.571 ( 5.831 -0.219 1.436) 6.009 4.717 ( 1.125 6.609 0.915) 6.767 5.060 ( -2.232 5.403 5.464) 8.002 5.339 ( -10.962 14.835 1.236) 18.487 6.447 ( 11.179 -1.931 0.939) 11.383 6.621 ( 4.157 -4.325 2.141) 6.369 8.987 ( 6.403 -17.266 0.287) 18.417 9.316 ( -10.833 -19.177 0.175) 22.026 9.891 ( 5.575 -2.674 -0.121) 6.184 10.237 ( -11.723 -3.645 0.374) 12.282 11.502 ( 1.131 16.394 -3.154) 16.733 11.570 ( -2.634 14.804 -0.000) 15.037 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -2.721 -2.253 0.981) 3.666 3.014 ( 2.721 -2.253 0.981) 3.666 3.247 ( -2.984 0.288 -3.851) 4.881 3.247 ( 2.984 0.288 -3.851) 4.881 3.957 ( -12.656 8.330 -6.779) 16.599 3.957 ( 12.656 8.330 -6.779) 16.599 4.673 ( -4.466 1.141 3.951) 6.071 4.673 ( 4.466 1.141 3.951) 6.071 5.140 ( -8.764 12.765 2.774) 15.730 5.140 ( 8.764 12.765 2.774) 15.730 6.613 ( -4.978 -3.329 1.689) 6.222 6.613 ( 4.978 -3.329 1.689) 6.222 9.129 ( -8.339 -18.746 0.128) 20.518 9.129 ( 8.339 -18.746 0.128) 20.518 10.033 ( -9.017 -3.457 0.167) 9.658 10.033 ( 9.017 -3.457 0.167) 9.658 11.528 ( -1.689 16.881 -1.528) 17.034 11.528 ( 1.689 16.881 -1.528) 17.034 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 12.171 12.171 8.546) 19.217 2.475 ( 19.111 19.111 0.071) 27.027 2.998 ( 0.206 0.206 -2.861) 2.875 3.358 ( -3.169 -3.169 -0.926) 4.576 3.826 ( 7.541 7.541 -7.131) 12.829 3.975 ( 16.444 16.444 5.326) 23.858 4.406 ( -1.842 -1.842 -5.086) 5.714 4.710 ( 6.972 6.972 2.691) 10.220 5.258 ( -3.061 -3.061 -4.606) 6.321 5.987 ( -0.099 -0.099 6.184) 6.186 6.122 ( 3.614 3.614 0.675) 5.155 6.126 ( 7.006 7.006 -0.826) 9.943 8.663 ( -3.208 -3.208 1.153) 4.681 9.487 ( -15.542 -15.542 0.233) 21.981 9.766 ( -0.742 -0.742 -0.454) 1.143 10.558 ( -8.777 -8.777 0.359) 12.418 11.602 ( 7.284 7.284 -4.416) 11.207 11.779 ( 3.332 3.332 -0.177) 4.716 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 11.826 6.022 5.924) 14.533 2.855 ( 17.740 9.778 -2.754) 20.443 3.018 ( 2.048 0.208 1.844) 2.764 3.303 ( -2.085 -0.396 -2.069) 2.963 3.922 ( 2.637 10.398 -5.612) 12.107 4.196 ( 5.427 5.113 -4.241) 8.578 4.448 ( 6.297 1.199 0.258) 6.415 4.841 ( 5.682 10.407 1.338) 11.933 5.172 ( -4.601 -1.393 2.138) 5.262 5.834 ( -10.518 11.845 3.100) 16.141 6.242 ( 8.683 2.484 -0.212) 9.034 6.369 ( 12.118 -3.525 0.988) 12.659 8.648 ( 1.161 -8.565 0.573) 8.662 9.200 ( -13.673 -16.832 0.159) 21.686 9.765 ( 0.965 -2.812 -0.080) 2.974 10.348 ( -11.979 -8.906 0.495) 14.935 11.717 ( 4.829 10.668 -1.141) 11.766 11.837 ( 2.207 10.328 -3.078) 11.000 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 9.018 0.529 4.568) 10.123 3.013 ( 0.590 0.391 -0.310) 0.773 3.158 ( 8.655 2.317 -1.711) 9.122 3.286 ( 0.093 1.507 -3.466) 3.780 3.977 ( 4.619 10.612 -4.524) 12.426 4.220 ( -2.400 3.452 -7.631) 8.712 4.586 ( 6.849 1.632 3.328) 7.788 4.851 ( -5.341 7.104 2.411) 9.209 5.185 ( 7.232 6.726 3.900) 10.619 5.615 ( -11.846 12.431 2.095) 17.299 6.428 ( 9.344 0.486 0.475) 9.369 6.544 ( 5.275 -2.963 1.193) 6.167 8.696 ( 3.694 -12.576 0.111) 13.108 8.964 ( -10.521 -16.750 0.034) 19.780 9.813 ( 4.154 -4.767 0.117) 6.324 10.119 ( -11.128 -7.886 0.400) 13.645 11.794 ( 3.190 13.497 -1.109) 13.913 11.859 ( 0.045 13.880 -3.077) 14.217 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -3.891 -1.103 3.516) 5.359 2.981 ( 3.891 -1.103 3.516) 5.359 3.263 ( -3.157 1.422 -5.230) 6.272 3.263 ( 3.157 1.422 -5.230) 6.272 4.112 ( -7.823 7.224 -5.392) 11.936 4.112 ( 7.823 7.224 -5.392) 11.936 4.717 ( -7.040 3.393 3.858) 8.715 4.717 ( 7.040 3.393 3.858) 8.715 5.383 ( -11.722 11.318 2.344) 16.462 5.383 ( 11.722 11.318 2.344) 16.462 6.561 ( -3.468 -1.459 1.071) 3.911 6.561 ( 3.468 -1.459 1.071) 3.911 8.796 ( -6.747 -15.302 -0.043) 16.724 8.796 ( 6.747 -15.302 -0.043) 16.724 9.931 ( -7.970 -6.460 0.250) 10.263 9.931 ( 7.970 -6.460 0.250) 10.263 11.842 ( -1.699 14.771 -2.112) 15.017 11.842 ( 1.699 14.771 -2.112) 15.017 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 6.120 6.120 6.663) 10.923 3.010 ( 1.897 1.897 -1.794) 3.227 3.076 ( 8.562 8.562 0.938) 12.144 3.303 ( 0.466 0.466 -3.260) 3.326 4.082 ( 5.342 5.342 -4.737) 8.918 4.243 ( 1.834 1.834 -9.408) 9.759 4.522 ( 5.036 5.036 4.242) 8.290 5.053 ( 10.154 10.154 0.925) 14.389 5.117 ( -3.210 -3.210 4.921) 6.695 5.925 ( -3.293 -3.293 3.868) 6.055 6.333 ( 6.719 6.719 -0.307) 9.508 6.396 ( 6.575 6.575 -0.408) 9.308 8.532 ( -3.659 -3.659 0.129) 5.176 8.901 ( -13.777 -13.777 -0.052) 19.483 9.721 ( -1.325 -1.325 0.213) 1.886 10.152 ( -10.712 -10.712 0.418) 15.155 11.897 ( 7.867 7.867 -0.361) 11.131 12.003 ( 6.428 6.428 -4.262) 10.041 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 5.438 1.814 5.763) 8.129 3.012 ( -1.084 -0.405 3.742) 3.917 3.225 ( 5.665 4.050 -5.445) 8.840 3.317 ( 0.510 1.713 -4.532) 4.871 4.151 ( 3.191 6.713 -4.011) 8.446 4.271 ( -0.249 2.015 -7.357) 7.632 4.636 ( 7.264 3.928 4.580) 9.444 4.979 ( -8.216 5.218 4.683) 10.801 5.302 ( 12.762 5.529 1.835) 14.029 5.776 ( -10.397 3.279 2.718) 11.235 6.478 ( 7.201 4.576 0.156) 8.534 6.534 ( 5.518 2.323 0.134) 5.988 8.498 ( 0.074 -7.893 -0.268) 7.898 8.673 ( -9.409 -12.894 -0.285) 15.964 9.725 ( 1.923 -3.889 0.295) 4.348 9.952 ( -9.364 -8.734 0.313) 12.809 12.022 ( 4.932 9.774 -1.254) 11.020 12.085 ( 2.047 9.113 -3.696) 10.045 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( -3.486 -0.402 5.011) 6.117 2.968 ( 3.486 -0.402 5.011) 6.117 3.301 ( -2.370 2.325 -6.189) 7.023 3.301 ( 2.370 2.325 -6.189) 7.023 4.224 ( -3.887 4.126 -4.418) 7.186 4.224 ( 3.887 4.126 -4.418) 7.186 4.803 ( -9.384 5.257 4.435) 11.634 4.803 ( 9.384 5.257 4.435) 11.634 5.550 ( -12.484 5.474 2.037) 13.783 5.550 ( 12.484 5.474 2.037) 13.783 6.573 ( -1.772 2.724 0.376) 3.271 6.573 ( 1.772 2.724 0.376) 3.271 8.539 ( -4.385 -10.981 -0.405) 11.831 8.539 ( 4.385 -10.981 -0.405) 11.831 9.801 ( -5.953 -6.422 0.283) 8.761 9.801 ( 5.953 -6.422 0.283) 8.761 12.087 ( -1.713 10.230 -2.542) 10.679 12.087 ( 1.713 10.230 -2.542) 10.679 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 2.246 2.246 5.796) 6.609 2.996 ( -1.302 -1.302 5.121) 5.442 3.299 ( 3.355 3.355 -6.826) 8.313 3.346 ( 1.005 1.005 -5.840) 6.010 4.235 ( 2.548 2.548 -3.933) 5.334 4.294 ( -0.021 -0.021 -5.275) 5.276 4.750 ( 7.572 7.572 5.381) 11.985 5.011 ( -2.449 -2.449 6.454) 7.325 5.430 ( 8.156 8.156 0.316) 11.539 5.747 ( -5.347 -5.347 2.148) 7.861 6.583 ( 5.259 5.259 0.114) 7.439 6.609 ( 4.052 4.052 -0.081) 5.731 8.388 ( -3.367 -3.367 -0.631) 4.803 8.470 ( -7.879 -7.879 -0.612) 11.159 9.675 ( -0.922 -0.922 0.336) 1.347 9.797 ( -6.895 -6.895 0.270) 9.754 12.171 ( 5.557 5.557 -2.002) 8.110 12.210 ( 3.821 3.821 -3.450) 6.411 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( -2.031 -0.166 5.527) 5.891 2.963 ( 2.031 -0.166 5.527) 5.891 3.346 ( -1.223 1.972 -6.825) 7.208 3.346 ( 1.223 1.972 -6.825) 7.208 4.274 ( -1.682 1.226 -3.994) 4.504 4.274 ( 1.682 1.226 -3.994) 4.504 4.905 ( -7.543 4.550 6.071) 10.698 4.905 ( 7.543 4.550 6.071) 10.698 5.602 ( -8.816 0.618 1.017) 8.896 5.602 ( 8.817 0.618 1.017) 8.896 6.647 ( -0.752 3.965 0.067) 4.036 6.647 ( 0.752 3.965 0.067) 4.036 8.373 ( -2.016 -5.989 -0.766) 6.365 8.373 ( 2.016 -5.989 -0.766) 6.365 9.697 ( -3.184 -3.989 0.297) 5.112 9.697 ( 3.184 -3.989 0.297) 5.112 12.236 ( -1.070 5.101 -2.816) 5.925 12.236 ( 1.070 5.101 -2.816) 5.925 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( 0.000 0.000 5.598) 5.598 2.961 ( 0.000 0.000 5.598) 5.598 3.367 ( 0.000 0.000 -7.062) 7.062 3.367 ( 0.000 0.000 -7.062) 7.062 4.284 ( 0.000 0.000 -3.877) 3.877 4.284 ( 0.000 0.000 -3.877) 3.877 4.954 ( 0.000 0.000 7.132) 7.132 4.954 ( 0.000 0.000 7.132) 7.132 5.603 ( 0.000 0.000 0.233) 0.233 5.603 ( 0.000 0.000 0.233) 0.233 6.691 ( 0.000 0.000 0.032) 0.032 6.691 ( 0.000 0.000 0.032) 0.032 8.314 ( 0.000 0.000 -0.918) 0.918 8.314 ( 0.000 0.000 -0.918) 0.918 9.656 ( 0.000 0.000 0.302) 0.302 9.656 ( 0.000 0.000 0.302) 0.302 12.286 ( 0.000 0.000 -2.912) 2.912 12.286 ( 0.000 0.000 -2.912) 2.912 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 0.000 23.150) 23.150 1.097 ( -0.000 -0.000 23.150) 23.150 1.894 ( 0.000 0.000 43.317) 43.317 2.955 ( 0.000 0.000 -13.545) 13.545 2.955 ( 0.000 -0.000 -13.545) 13.545 3.807 ( 0.000 0.000 -12.513) 12.513 4.557 ( 0.000 0.000 4.507) 4.507 4.557 ( 0.000 0.000 4.507) 4.507 5.370 ( 0.000 0.000 -17.493) 17.493 5.642 ( 0.000 0.000 -0.585) 0.585 5.642 ( 0.000 0.000 -0.585) 0.585 6.755 ( 0.000 0.000 8.338) 8.338 9.099 ( 0.000 0.000 0.026) 0.026 9.099 ( 0.000 -0.000 0.026) 0.026 9.574 ( 0.000 0.000 0.064) 0.064 10.555 ( 0.000 0.000 -0.102) 0.102 10.555 ( 0.000 0.000 -0.102) 0.102 12.904 ( -0.000 0.000 0.111) 0.111 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 11.022 0.000 24.498) 26.864 1.302 ( 19.196 0.000 19.322) 27.236 2.101 ( 22.435 0.000 32.129) 39.187 2.980 ( 2.505 0.000 -13.071) 13.309 3.012 ( 3.628 0.000 -13.001) 13.498 3.830 ( 2.556 0.000 -8.025) 8.422 4.478 ( -7.481 0.000 4.119) 8.540 4.549 ( -0.875 0.000 4.221) 4.310 5.093 ( -13.753 0.000 -12.984) 18.913 5.610 ( -3.279 0.000 -0.527) 3.321 5.904 ( 15.638 0.000 -0.422) 15.644 6.546 ( -14.545 0.000 10.848) 18.145 9.125 ( 2.651 0.000 0.024) 2.651 9.491 ( 14.176 0.000 -6.065) 15.419 9.703 ( 26.040 0.000 -9.619) 27.760 10.532 ( -2.284 0.000 -0.096) 2.286 10.551 ( -0.540 0.000 0.052) 0.542 12.734 ( -16.041 0.000 3.051) 16.329 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 15.163 0.000 19.148) 24.424 1.759 ( 26.047 0.000 13.845) 29.498 2.667 ( 28.957 0.000 10.358) 30.754 3.050 ( 4.523 0.000 -11.681) 12.526 3.062 ( 4.832 0.000 -3.162) 5.774 3.847 ( -3.387 0.000 6.618) 7.434 4.389 ( 1.546 0.000 -6.373) 6.558 4.525 ( -1.465 0.000 3.391) 3.694 4.950 ( -2.122 0.000 -14.394) 14.550 5.515 ( -6.434 0.000 -0.370) 6.444 6.187 ( 13.729 0.000 3.926) 14.280 6.317 ( -8.565 0.000 7.759) 11.556 9.201 ( 5.132 0.000 0.020) 5.132 9.581 ( 2.432 0.000 -0.587) 2.502 10.301 ( 24.848 0.000 -20.040) 31.923 10.466 ( -4.485 0.000 -0.080) 4.486 10.524 ( -2.187 0.000 -0.403) 2.223 12.356 ( -21.204 0.000 6.392) 22.146 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 22.826 0.000 7.821) 24.129 2.269 ( 25.646 0.000 9.908) 27.494 2.885 ( 0.360 0.000 -15.916) 15.920 3.149 ( 5.524 0.000 -9.429) 10.928 3.438 ( 21.535 0.000 16.108) 26.893 3.744 ( -1.185 0.000 12.351) 12.407 4.463 ( 2.438 0.000 -10.452) 10.732 4.497 ( -1.246 0.000 2.126) 2.464 4.992 ( 6.158 0.000 -12.447) 13.887 5.362 ( -9.283 0.000 -0.167) 9.285 6.216 ( -1.231 0.000 4.991) 5.140 6.445 ( 12.501 0.000 4.741) 13.370 9.322 ( 7.262 0.000 0.016) 7.262 9.626 ( 2.309 0.000 -0.087) 2.310 10.359 ( -6.499 0.000 -0.057) 6.499 10.407 ( -7.065 0.000 0.102) 7.065 10.672 ( 11.596 0.000 -16.136) 19.871 11.952 ( -19.680 0.000 7.272) 20.980 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 25.053 0.000 -1.931) 25.127 2.730 ( 21.209 0.000 6.770) 22.263 2.904 ( 2.883 0.000 -11.940) 12.283 3.253 ( 4.716 0.000 -6.365) 7.922 3.456 ( -7.998 0.000 6.143) 10.085 3.973 ( 8.513 0.000 4.953) 9.849 4.488 ( 0.776 0.000 0.704) 1.048 4.500 ( 5.671 0.000 -3.735) 6.791 5.117 ( 4.202 0.000 -2.772) 5.034 5.158 ( -11.477 0.000 -0.017) 11.477 6.294 ( 9.411 0.000 2.401) 9.713 6.662 ( 9.373 0.000 3.909) 10.155 9.479 ( 8.863 0.000 0.013) 8.863 9.673 ( 2.613 0.000 0.048) 2.614 10.216 ( -8.187 0.000 -0.034) 8.187 10.228 ( -10.691 0.000 0.048) 10.691 10.830 ( 5.670 0.000 -10.722) 12.129 11.601 ( -16.506 0.000 6.396) 17.702 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 16.489 0.000 -8.198) 18.415 3.012 ( 6.578 0.000 -6.074) 8.953 3.075 ( 13.984 0.000 3.625) 14.446 3.313 ( 0.914 0.000 -2.816) 2.961 3.332 ( -1.196 0.000 0.053) 1.197 3.882 ( -13.872 0.000 -9.220) 16.657 4.544 ( 5.376 0.000 -0.253) 5.382 4.727 ( 14.074 0.000 6.966) 15.703 4.924 ( -12.253 0.000 -0.053) 12.253 5.114 ( -4.277 0.000 4.518) 6.222 6.538 ( 13.558 0.000 1.829) 13.681 6.786 ( 2.698 0.000 3.015) 4.046 9.662 ( 9.786 0.000 0.008) 9.786 9.736 ( 4.145 0.000 -0.084) 4.146 10.018 ( -10.330 0.000 -0.244) 10.333 10.044 ( -9.391 0.000 -0.014) 9.391 10.934 ( 5.943 0.000 -5.467) 8.075 11.309 ( -13.446 0.000 3.758) 13.961 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( -7.819 0.000 -5.352) 9.476 2.983 ( 7.819 0.000 -5.352) 9.476 3.268 ( -5.918 0.000 0.472) 5.937 3.268 ( 5.918 0.000 0.472) 5.937 3.547 ( -18.456 0.000 -8.328) 20.248 3.547 ( 18.456 0.000 -8.328) 20.248 4.700 ( -10.300 0.000 -0.302) 10.304 4.700 ( 10.300 0.000 -0.302) 10.304 4.969 ( -10.234 0.000 7.194) 12.509 4.969 ( 10.234 0.000 7.194) 12.509 6.747 ( -6.815 0.000 2.464) 7.247 6.747 ( 6.815 0.000 2.464) 7.247 9.845 ( -7.253 0.000 -0.280) 7.258 9.845 ( 7.253 0.000 -0.280) 7.258 9.855 ( -9.957 0.000 -0.000) 9.957 9.855 ( 9.957 0.000 -0.000) 9.957 11.083 ( -9.655 0.000 -0.460) 9.666 11.083 ( 9.655 0.000 -0.460) 9.666 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 9.685 9.685 22.289) 26.161 1.465 ( 15.867 15.867 19.820) 29.940 2.287 ( 18.979 18.979 22.996) 35.344 3.021 ( 1.732 1.732 -9.563) 9.872 3.041 ( 4.311 4.311 -14.051) 15.316 3.837 ( 0.294 0.294 -2.799) 2.830 4.406 ( -4.973 -4.973 0.517) 7.052 4.565 ( 0.540 0.540 4.694) 4.756 4.980 ( -6.784 -6.784 -13.428) 16.503 5.693 ( 2.691 2.691 -0.875) 3.906 5.946 ( 6.476 6.476 1.628) 9.302 6.441 ( -8.671 -8.671 9.956) 15.795 9.007 ( -3.943 -3.943 1.193) 5.702 9.641 ( 2.659 2.659 -0.946) 3.878 9.995 ( 29.105 29.105 -19.982) 45.754 10.426 ( -6.598 -6.598 -0.011) 9.331 10.628 ( 3.361 3.361 0.027) 4.754 12.592 ( -13.507 -13.507 4.607) 19.650 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 14.507 10.198 16.958) 24.537 1.864 ( 23.605 10.033 15.779) 30.114 2.718 ( 18.136 4.637 -0.232) 18.721 3.110 ( 10.588 6.311 4.110) 12.993 3.133 ( 6.328 7.328 -11.902) 15.343 3.803 ( -4.391 -4.055 8.610) 10.481 4.370 ( 1.803 -1.552 -8.457) 8.785 4.562 ( -0.673 3.020 4.048) 5.095 4.919 ( 0.759 -1.353 -14.819) 14.899 5.647 ( -5.950 11.385 -0.577) 12.859 6.152 ( 12.712 -3.329 4.266) 13.816 6.280 ( -6.854 -3.527 7.051) 10.446 9.005 ( 2.920 -12.269 1.256) 12.674 9.678 ( 1.821 4.533 -1.114) 5.010 10.283 ( -8.140 -11.267 0.084) 13.900 10.505 ( 19.489 16.737 -17.748) 31.224 10.671 ( 1.844 8.161 -1.991) 8.601 12.267 ( -18.434 -8.510 6.466) 21.308 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 21.224 8.432 7.631) 24.079 2.334 ( 23.807 6.013 11.215) 26.995 2.866 ( 2.373 -1.196 -13.020) 13.289 3.216 ( 4.540 6.609 -10.316) 13.066 3.487 ( 12.013 3.070 9.999) 15.928 3.749 ( 6.528 2.098 13.480) 15.124 4.409 ( 0.851 -4.529 -10.171) 11.166 4.550 ( -0.387 4.656 2.499) 5.299 5.004 ( 7.191 1.808 -11.639) 13.800 5.494 ( -9.497 12.204 -0.239) 15.466 6.198 ( -0.739 -1.805 4.597) 4.994 6.404 ( 12.653 -4.087 4.469) 14.028 9.094 ( 5.816 -15.964 0.882) 17.013 9.719 ( 2.533 4.232 -0.795) 4.996 10.108 ( -9.815 -15.173 0.194) 18.071 10.585 ( -4.986 7.615 -0.199) 9.105 10.844 ( 10.280 15.178 -14.697) 23.496 11.917 ( -16.900 -3.190 6.818) 18.501 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 22.959 4.823 -1.066) 23.484 2.747 ( 16.802 1.591 4.899) 17.574 2.940 ( 7.443 3.147 -7.192) 10.818 3.288 ( 1.873 3.171 -4.497) 5.813 3.459 ( -5.061 1.038 2.210) 5.620 3.996 ( 5.699 2.005 1.309) 6.182 4.460 ( 7.778 -2.429 -1.528) 8.291 4.549 ( 0.656 5.400 0.967) 5.525 5.127 ( 3.472 1.155 -2.466) 4.412 5.288 ( -11.149 12.182 0.164) 16.515 6.280 ( 9.380 -1.345 2.179) 9.724 6.626 ( 9.632 -3.598 3.656) 10.912 9.219 ( 6.808 -17.921 0.529) 19.178 9.780 ( 3.909 3.874 -0.467) 5.523 9.905 ( -10.778 -17.604 0.151) 20.642 10.436 ( -9.652 6.986 0.082) 11.916 10.988 ( 5.329 14.555 -9.976) 18.433 11.622 ( -13.544 2.420 5.691) 14.889 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 15.631 1.409 -7.464) 17.379 2.966 ( 8.530 -1.852 -0.771) 8.763 3.145 ( 6.798 3.734 -0.609) 7.780 3.268 ( -0.265 -1.932 2.298) 3.014 3.433 ( 3.298 7.954 -5.002) 9.959 3.905 ( -11.540 2.293 -9.534) 15.143 4.595 ( 4.545 4.923 0.017) 6.700 4.677 ( 10.217 -2.734 5.311) 11.835 5.061 ( -8.495 9.980 2.220) 13.293 5.138 ( -4.294 4.023 3.379) 6.785 6.519 ( 13.166 -1.843 1.789) 13.414 6.755 ( 2.924 -3.091 2.901) 5.150 9.356 ( 7.309 -19.094 0.237) 20.446 9.695 ( -10.342 -18.908 0.068) 21.552 9.882 ( 6.451 3.936 -0.238) 7.561 10.233 ( -10.740 5.446 0.079) 12.042 11.083 ( 5.146 13.950 -5.385) 15.815 11.387 ( -10.706 7.761 2.959) 13.551 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.984 ( -6.936 0.196 -4.796) 8.435 2.984 ( 6.936 0.196 -4.796) 8.435 3.238 ( -5.919 -2.156 0.401) 6.312 3.238 ( 5.919 -2.156 0.401) 6.312 3.633 ( -14.803 7.649 -7.718) 18.363 3.633 ( 14.803 7.649 -7.718) 18.363 4.713 ( -5.923 1.107 0.836) 6.083 4.713 ( 5.923 1.107 0.836) 6.083 5.031 ( -5.361 6.445 5.643) 10.106 5.031 ( 5.361 6.445 5.643) 10.106 6.721 ( -6.511 -2.566 2.428) 7.408 6.721 ( 6.511 -2.566 2.428) 7.408 9.509 ( -8.661 -19.377 0.053) 21.224 9.509 ( 8.661 -19.377 0.053) 21.224 10.035 ( -9.228 4.310 -0.015) 10.185 10.035 ( 9.228 4.310 -0.015) 10.185 11.206 ( -7.768 11.821 -0.977) 14.179 11.206 ( 7.768 11.821 -0.977) 14.179 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 15.504 15.504 11.604) 24.808 2.123 ( 16.326 16.326 17.175) 28.775 2.800 ( 3.246 3.246 -10.850) 11.781 3.280 ( 7.819 7.819 -14.486) 18.224 3.340 ( 14.218 14.218 10.341) 22.611 3.729 ( -1.466 -1.466 12.229) 12.403 4.339 ( -1.584 -1.584 -10.360) 10.599 4.617 ( 2.402 2.402 4.456) 5.603 4.948 ( 4.533 4.533 -14.636) 15.978 5.852 ( 5.455 5.455 -1.249) 7.815 6.105 ( 2.026 2.026 5.424) 6.134 6.200 ( -4.066 -4.066 5.504) 7.960 8.843 ( -4.132 -4.132 2.000) 6.176 9.730 ( 1.560 1.560 -1.357) 2.591 10.051 ( -12.459 -12.459 0.201) 17.620 10.705 ( 2.176 2.176 -1.147) 3.284 10.911 ( 15.639 15.639 -15.214) 26.844 12.062 ( -11.528 -11.528 6.307) 17.480 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 17.864 14.977 5.766) 24.014 2.475 ( 18.756 8.103 13.470) 24.472 2.864 ( 4.192 1.406 -8.903) 9.941 3.380 ( 1.001 8.137 -6.728) 10.605 3.496 ( 2.529 -0.372 -0.747) 2.663 3.873 ( 13.845 9.252 9.452) 19.147 4.321 ( 0.909 -3.445 -8.126) 8.873 4.657 ( 1.794 5.930 3.368) 7.051 5.069 ( 6.804 4.678 -9.470) 12.564 5.783 ( -8.903 16.574 0.380) 18.817 6.155 ( 0.467 -2.120 3.423) 4.053 6.289 ( 12.994 -7.636 3.818) 15.548 8.827 ( 1.842 -10.533 1.578) 10.809 9.757 ( 1.412 0.189 -0.946) 1.711 9.802 ( -12.821 -15.874 0.257) 20.407 10.660 ( -6.391 -0.407 0.296) 6.410 11.165 ( 10.065 16.139 -12.329) 22.667 11.854 ( -9.293 -2.593 5.522) 11.117 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 17.393 9.474 -0.376) 19.809 2.789 ( 11.744 2.753 4.469) 12.864 3.006 ( 11.325 3.588 -0.434) 11.888 3.322 ( -5.114 -0.489 2.325) 5.639 3.554 ( 2.986 9.174 -7.832) 12.427 4.026 ( 0.532 0.411 -7.237) 7.269 4.442 ( 11.001 1.279 2.871) 11.441 4.689 ( 1.668 8.633 1.586) 8.934 5.164 ( 2.205 2.644 -0.999) 3.585 5.581 ( -11.194 16.778 0.984) 20.193 6.249 ( 9.290 -1.438 1.503) 9.520 6.527 ( 10.580 -6.395 2.925) 12.704 8.893 ( 4.489 -14.705 0.879) 15.400 9.551 ( -12.622 -18.311 0.273) 22.241 9.802 ( 3.142 -1.141 -0.521) 3.384 10.479 ( -11.423 -2.477 0.477) 11.698 11.313 ( 5.663 17.180 -8.612) 20.034 11.703 ( -6.560 5.852 3.860) 9.601 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 12.502 3.555 -6.055) 14.339 2.958 ( 7.105 0.908 2.591) 7.616 3.190 ( 0.273 1.051 -2.477) 2.705 3.243 ( 0.815 -0.743 5.577) 5.685 3.627 ( 6.285 11.433 -6.900) 14.759 3.964 ( -5.845 3.579 -9.838) 11.990 4.643 ( 7.907 -0.262 4.107) 8.914 4.727 ( 2.119 7.565 0.221) 7.859 5.169 ( -0.348 4.634 4.470) 6.448 5.369 ( -10.056 15.620 1.527) 18.640 6.474 ( 12.065 -2.374 1.588) 12.399 6.672 ( 3.747 -5.077 2.499) 6.787 8.995 ( 6.024 -17.302 0.368) 18.325 9.320 ( -10.931 -19.192 0.189) 22.087 9.888 ( 5.948 -2.424 -0.140) 6.425 10.246 ( -11.859 -3.427 0.456) 12.353 11.405 ( 4.261 17.576 -5.224) 18.825 11.588 ( -5.415 12.103 1.285) 13.321 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( -5.055 1.048 -3.420) 6.193 2.995 ( 5.055 1.048 -3.420) 6.193 3.206 ( -4.834 -0.990 1.109) 5.058 3.206 ( 4.834 -0.990 1.109) 5.058 3.806 ( -10.062 9.512 -7.124) 15.571 3.806 ( 10.062 9.512 -7.124) 15.571 4.737 ( -2.050 1.491 1.967) 3.209 4.737 ( 2.050 1.491 1.967) 3.209 5.212 ( -5.504 11.535 3.631) 13.286 5.212 ( 5.504 11.535 3.631) 13.286 6.656 ( -5.543 -3.823 2.216) 7.089 6.656 ( 5.543 -3.823 2.216) 7.089 9.132 ( -8.289 -18.793 0.162) 20.541 9.132 ( 8.289 -18.793 0.162) 20.541 10.037 ( -9.357 -3.292 0.213) 9.922 10.037 ( 9.357 -3.292 0.213) 9.922 11.490 ( -4.666 16.017 -1.890) 16.789 11.490 ( 4.666 16.017 -1.890) 16.789 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 14.977 14.977 0.686) 21.191 2.653 ( 10.465 10.465 13.854) 20.272 2.929 ( 5.532 5.532 -3.764) 8.682 3.379 ( -4.289 -4.289 3.958) 7.243 3.626 ( 9.408 9.408 -11.840) 17.811 4.001 ( 2.158 2.158 -6.243) 6.949 4.339 ( 6.313 6.313 1.672) 9.083 4.772 ( 5.822 5.822 2.941) 8.742 5.164 ( 4.325 4.325 -4.258) 7.452 6.105 ( 7.234 7.234 -1.065) 10.286 6.114 ( -0.934 -0.934 5.337) 5.498 6.145 ( 1.421 1.421 1.507) 2.512 8.691 ( -3.806 -3.806 1.368) 5.554 9.492 ( -15.591 -15.591 0.290) 22.051 9.755 ( -0.196 -0.196 -0.524) 0.592 10.568 ( -8.484 -8.484 0.608) 12.014 11.437 ( 11.574 11.574 -9.580) 18.966 11.829 ( -0.198 -0.198 3.697) 3.707 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 10.512 10.156 -2.815) 14.885 2.855 ( 8.884 4.083 7.703) 12.448 3.087 ( 9.924 4.925 2.706) 11.405 3.291 ( -4.481 -2.161 2.865) 5.741 3.764 ( 4.487 11.148 -9.271) 15.178 4.012 ( 0.992 -1.164 -12.061) 12.158 4.504 ( 8.806 4.453 3.825) 10.583 4.874 ( 4.016 10.164 1.583) 11.042 5.217 ( 1.384 2.056 1.866) 3.103 5.897 ( -11.694 14.233 2.557) 18.598 6.245 ( 8.790 1.674 0.574) 8.966 6.395 ( 12.536 -6.152 1.446) 14.039 8.662 ( 0.442 -9.009 0.699) 9.046 9.204 ( -13.817 -17.029 0.188) 21.930 9.763 ( 1.313 -2.335 -0.089) 2.680 10.361 ( -12.022 -8.908 0.642) 14.977 11.617 ( 7.149 13.608 -7.102) 16.933 11.832 ( 0.128 6.826 1.729) 7.043 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 8.303 4.987 -5.105) 10.949 2.991 ( 5.396 2.192 5.527) 8.029 3.198 ( -1.872 0.067 -3.813) 4.248 3.235 ( 0.465 -0.241 6.960) 6.980 3.853 ( 6.172 11.209 -7.025) 14.597 4.036 ( 0.085 3.599 -9.457) 10.119 4.656 ( 6.897 1.687 2.823) 7.641 4.888 ( -3.131 8.899 1.116) 9.499 5.275 ( 5.954 5.556 4.144) 9.137 5.665 ( -11.945 13.627 2.482) 18.290 6.445 ( 10.233 -0.120 1.100) 10.293 6.574 ( 5.365 -4.336 1.595) 7.080 8.699 ( 3.295 -12.973 0.146) 13.386 8.964 ( -10.680 -17.066 0.026) 20.132 9.816 ( 4.334 -4.468 0.151) 6.227 10.129 ( -11.312 -7.972 0.502) 13.848 11.725 ( 4.253 14.748 -4.881) 16.107 11.824 ( -1.056 11.479 -0.384) 11.534 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( -3.040 2.152 -1.597) 4.052 3.027 ( 3.040 2.152 -1.597) 4.052 3.195 ( -3.103 -0.357 1.464) 3.449 3.195 ( 3.103 -0.357 1.464) 3.449 3.983 ( -5.594 8.170 -6.613) 11.907 3.983 ( 5.594 8.170 -6.613) 11.907 4.784 ( -6.423 3.685 2.194) 7.724 4.784 ( 6.423 3.685 2.194) 7.724 5.443 ( -10.597 11.171 3.091) 15.705 5.443 ( 10.597 11.171 3.091) 15.705 6.590 ( -3.781 -2.379 1.591) 4.742 6.590 ( 3.781 -2.379 1.591) 4.742 8.795 ( -6.728 -15.678 -0.055) 17.061 8.795 ( 6.728 -15.678 -0.055) 17.061 9.937 ( -8.150 -6.397 0.320) 10.366 9.937 ( 8.150 -6.397 0.320) 10.366 11.789 ( -2.493 14.117 -2.644) 14.577 11.789 ( 2.493 14.117 -2.644) 14.577 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 6.918 6.918 -6.188) 11.576 2.946 ( 5.040 5.040 10.108) 12.369 3.183 ( 3.923 3.923 1.085) 5.654 3.248 ( -2.027 -2.027 3.916) 4.853 3.948 ( 6.549 6.549 -7.770) 12.089 4.019 ( 3.217 3.217 -11.792) 12.639 4.598 ( 5.156 5.156 2.822) 7.819 5.075 ( 9.441 9.441 1.119) 13.399 5.221 ( -0.901 -0.901 4.490) 4.667 6.017 ( -4.034 -4.034 4.469) 7.247 6.331 ( 7.005 7.005 0.224) 9.909 6.386 ( 6.846 6.846 -0.519) 9.696 8.536 ( -4.258 -4.258 0.159) 6.024 8.899 ( -14.084 -14.084 -0.065) 19.919 9.726 ( -1.094 -1.094 0.264) 1.570 10.162 ( -10.871 -10.871 0.524) 15.382 11.835 ( 8.886 8.886 -5.610) 13.762 11.949 ( 4.947 4.947 -0.242) 7.001 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( 5.095 4.846 -3.993) 8.086 3.035 ( 3.793 2.225 7.311) 8.532 3.198 ( -1.443 -0.039 -4.600) 4.821 3.227 ( -1.102 -0.744 5.393) 5.555 4.038 ( 4.308 7.128 -6.445) 10.531 4.104 ( 2.979 3.540 -8.496) 9.674 4.717 ( 7.492 4.990 2.884) 9.453 5.067 ( -7.666 8.871 3.226) 12.161 5.355 ( 12.328 2.595 3.003) 12.951 5.845 ( -11.423 3.618 3.548) 12.497 6.485 ( 7.635 4.262 0.539) 8.760 6.538 ( 6.144 1.338 0.262) 6.294 8.491 ( -0.292 -8.422 -0.335) 8.434 8.666 ( -9.669 -13.343 -0.359) 16.482 9.732 ( 1.935 -3.753 0.369) 4.238 9.960 ( -9.455 -8.837 0.392) 12.947 11.966 ( 4.734 9.949 -4.334) 11.839 12.017 ( 1.935 8.127 -1.888) 8.565 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( -0.859 2.283 1.494) 2.860 3.073 ( 0.859 2.283 1.494) 2.860 3.190 ( -1.431 -0.093 -0.627) 1.565 3.190 ( 1.431 -0.093 -0.627) 1.565 4.109 ( -2.222 4.585 -6.334) 8.129 4.109 ( 2.222 4.585 -6.334) 8.129 4.889 ( -9.720 7.037 3.285) 12.441 4.889 ( 9.720 7.037 3.285) 12.441 5.605 ( -12.926 4.801 2.977) 14.106 5.605 ( 12.926 4.801 2.977) 14.106 6.584 ( -1.693 1.943 0.645) 2.657 6.584 ( 1.693 1.943 0.645) 2.657 8.529 ( -4.397 -11.491 -0.510) 12.314 8.529 ( 4.397 -11.491 -0.510) 12.314 9.808 ( -5.944 -6.398 0.357) 8.741 9.808 ( 5.944 -6.398 0.357) 8.741 12.024 ( -1.268 9.777 -3.187) 10.361 12.024 ( 1.268 9.777 -3.187) 10.361 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 1.907 1.907 8.459) 8.879 3.085 ( 2.834 2.834 -1.305) 4.215 3.195 ( -0.349 -0.349 -2.454) 2.504 3.209 ( -0.823 -0.823 -2.206) 2.494 4.125 ( 2.747 2.747 -6.220) 7.334 4.163 ( 1.718 1.718 -6.942) 7.355 4.855 ( 8.901 8.901 4.180) 13.264 5.156 ( -1.806 -1.806 6.632) 7.107 5.438 ( 8.014 8.014 0.392) 11.340 5.805 ( -6.587 -6.587 3.177) 9.843 6.587 ( 5.188 5.188 0.284) 7.342 6.607 ( 4.196 4.196 -0.098) 5.935 8.372 ( -3.720 -3.720 -0.792) 5.320 8.455 ( -8.223 -8.223 -0.764) 11.654 9.684 ( -0.941 -0.941 0.419) 1.395 9.803 ( -6.900 -6.900 0.335) 9.764 12.112 ( 5.083 5.083 -3.859) 8.159 12.134 ( 3.851 3.851 -2.976) 6.206 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( -0.757 0.818 6.393) 6.489 3.104 ( 0.757 0.818 6.393) 6.489 3.195 ( -0.584 0.654 -5.646) 5.714 3.195 ( 0.584 0.654 -5.646) 5.714 4.164 ( -1.242 1.452 -6.151) 6.441 4.164 ( 1.242 1.452 -6.151) 6.441 5.036 ( -8.824 7.105 5.706) 12.685 5.036 ( 8.824 7.105 5.706) 12.685 5.632 ( -10.400 -1.174 1.717) 10.606 5.632 ( 10.400 -1.174 1.717) 10.606 6.649 ( -0.571 3.782 0.124) 3.827 6.649 ( 0.571 3.782 0.124) 3.827 8.354 ( -2.039 -6.354 -0.959) 6.741 8.354 ( 2.039 -6.354 -0.959) 6.741 9.704 ( -3.123 -3.980 0.369) 5.072 9.704 ( 3.123 -3.980 0.369) 5.072 12.166 ( -0.557 4.862 -3.526) 6.032 12.166 ( 0.557 4.862 -3.526) 6.032 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 0.000 0.000 8.103) 8.103 3.110 ( 0.000 0.000 8.103) 8.103 3.205 ( 0.000 0.000 -7.597) 7.597 3.205 ( 0.000 0.000 -7.597) 7.597 4.177 ( 0.000 0.000 -6.033) 6.033 4.177 ( 0.000 0.000 -6.033) 6.033 5.116 ( 0.000 0.000 7.553) 7.553 5.116 ( 0.000 0.000 7.553) 7.553 5.609 ( 0.000 0.000 0.283) 0.283 5.609 ( 0.000 0.000 0.283) 0.283 6.692 ( 0.000 0.000 0.045) 0.045 6.692 ( 0.000 0.000 0.045) 0.045 8.291 ( 0.000 0.000 -1.148) 1.148 8.291 ( 0.000 0.000 -1.148) 1.148 9.664 ( 0.000 0.000 0.373) 0.373 9.664 ( 0.000 0.000 0.373) 0.373 12.213 ( 0.000 0.000 -3.643) 3.643 12.213 ( 0.000 0.000 -3.643) 3.643 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.000 0.000 11.335) 11.335 1.474 ( 0.000 0.000 11.335) 11.335 2.708 ( 0.000 0.000 -8.239) 8.239 2.708 ( 0.000 0.000 -8.239) 8.239 2.724 ( 0.000 0.000 36.142) 36.142 3.417 ( 0.000 0.000 -25.084) 25.084 4.625 ( -0.000 0.000 1.800) 1.800 4.625 ( -0.000 0.000 1.800) 1.800 5.114 ( 0.000 0.000 -6.523) 6.523 5.632 ( 0.000 0.000 -0.278) 0.278 5.632 ( 0.000 0.000 -0.278) 0.278 6.869 ( -0.000 -0.000 2.790) 2.790 9.099 ( 0.000 0.000 0.011) 0.011 9.099 ( 0.000 0.000 0.011) 0.011 9.575 ( 0.000 0.000 0.028) 0.028 10.553 ( 0.000 0.000 -0.046) 0.046 10.553 ( -0.000 -0.000 -0.046) 0.046 12.906 ( 0.000 0.000 0.050) 0.050 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 15.257 0.000 10.330) 18.425 1.683 ( 16.580 0.000 14.967) 22.336 2.482 ( -7.039 0.000 -1.445) 7.185 2.739 ( 3.212 0.000 -8.089) 8.704 3.012 ( 14.517 0.000 20.746) 25.321 3.517 ( 11.144 0.000 -21.745) 24.434 4.590 ( -4.950 0.000 5.725) 7.568 4.612 ( -1.309 0.000 1.689) 2.137 4.850 ( -17.167 0.000 -9.005) 19.386 5.601 ( -3.181 0.000 -0.250) 3.191 5.892 ( 18.512 0.000 -0.391) 18.516 6.693 ( -14.294 0.000 3.489) 14.714 9.125 ( 2.649 0.000 0.011) 2.649 9.387 ( 21.099 0.000 -2.686) 21.269 9.625 ( 8.088 0.000 -0.990) 8.149 10.531 ( -2.274 0.000 -0.043) 2.275 10.552 ( -0.376 0.000 0.003) 0.376 12.770 ( -13.206 0.000 0.786) 13.229 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 9.068 0.000 22.432) 24.196 2.013 ( 22.562 0.000 8.612) 24.150 2.456 ( 2.340 0.000 -19.619) 19.758 2.829 ( 5.883 0.000 -7.681) 9.675 3.350 ( 21.871 0.000 18.997) 28.969 3.818 ( 17.138 0.000 -10.104) 19.894 4.351 ( -16.267 0.000 3.549) 16.649 4.577 ( -2.287 0.000 1.366) 2.664 4.684 ( -0.863 0.000 -9.832) 9.870 5.509 ( -6.269 0.000 -0.173) 6.272 6.234 ( 16.063 0.000 0.984) 16.093 6.434 ( -10.921 0.000 3.018) 11.331 9.201 ( 5.128 0.000 0.009) 5.128 9.572 ( 3.360 0.000 -0.231) 3.368 10.027 ( 24.613 0.000 -6.484) 25.453 10.465 ( -4.468 0.000 -0.036) 4.469 10.523 ( -3.037 0.000 0.007) 3.037 12.441 ( -19.362 0.000 2.027) 19.468 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 11.624 0.000 16.636) 20.294 2.465 ( 23.026 0.000 7.352) 24.171 2.517 ( 4.395 0.000 -18.815) 19.322 2.962 ( 7.558 0.000 -7.097) 10.367 3.744 ( 10.122 0.000 12.381) 15.992 3.961 ( -5.332 0.000 5.072) 7.359 4.234 ( 10.587 0.000 -8.523) 13.592 4.529 ( -2.337 0.000 0.872) 2.494 4.782 ( 11.704 0.000 -6.729) 13.500 5.359 ( -9.117 0.000 -0.077) 9.118 6.292 ( -3.240 0.000 2.038) 3.828 6.512 ( 12.594 0.000 1.689) 12.706 9.322 ( 7.259 0.000 0.007) 7.259 9.626 ( 2.510 0.000 0.032) 2.510 10.358 ( -6.479 0.000 -0.026) 6.479 10.403 ( 2.398 0.000 -1.089) 2.634 10.438 ( 5.535 0.000 -5.179) 7.580 12.058 ( -19.355 0.000 2.732) 19.547 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 14.048 0.000 5.259) 15.000 2.661 ( 11.039 0.000 -10.119) 14.975 2.876 ( 18.439 0.000 6.393) 19.516 3.113 ( 7.747 0.000 -6.205) 9.926 3.599 ( -14.178 0.000 6.602) 15.640 3.911 ( -6.080 0.000 -6.885) 9.186 4.499 ( -0.271 0.000 0.300) 0.404 4.539 ( 17.514 0.000 3.997) 17.964 5.056 ( 12.313 0.000 -2.399) 12.545 5.158 ( -11.411 0.000 -0.007) 11.411 6.333 ( 7.919 0.000 1.120) 7.997 6.721 ( 8.652 0.000 1.554) 8.790 9.480 ( 8.860 0.000 0.006) 8.860 9.674 ( 2.580 0.000 0.062) 2.581 10.215 ( -8.169 0.000 -0.015) 8.169 10.229 ( -11.033 0.000 0.028) 11.033 10.662 ( 9.859 0.000 -4.593) 10.876 11.698 ( -17.707 0.000 2.622) 17.900 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 13.315 0.000 -2.752) 13.596 2.915 ( 11.671 0.000 -2.761) 11.994 3.157 ( 10.203 0.000 4.123) 11.004 3.244 ( 4.954 0.000 -3.765) 6.222 3.347 ( -9.100 0.000 0.979) 9.153 3.711 ( -13.475 0.000 -5.502) 14.555 4.540 ( 4.974 0.000 -0.110) 4.975 4.850 ( 13.996 0.000 3.675) 14.470 4.924 ( -12.390 0.000 -0.024) 12.390 5.170 ( -0.445 0.000 1.170) 1.251 6.567 ( 13.873 0.000 0.837) 13.898 6.832 ( 2.203 0.000 1.243) 2.530 9.662 ( 9.782 0.000 0.004) 9.782 9.735 ( 3.944 0.000 -0.021) 3.944 10.014 ( -10.475 0.000 -0.127) 10.475 10.044 ( -9.377 0.000 -0.006) 9.377 10.848 ( 10.115 0.000 -2.368) 10.389 11.368 ( -16.214 0.000 1.610) 16.293 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -11.213 0.000 -2.439) 11.475 2.897 ( 11.213 0.000 -2.439) 11.475 3.276 ( -2.128 0.000 0.211) 2.139 3.276 ( 2.128 0.000 0.211) 2.139 3.426 ( -14.198 0.000 -3.115) 14.535 3.426 ( 14.198 0.000 -3.115) 14.535 4.695 ( -10.502 0.000 -0.136) 10.502 4.695 ( 10.502 0.000 -0.136) 10.502 5.074 ( -8.701 0.000 2.670) 9.101 5.074 ( 8.701 0.000 2.670) 9.101 6.786 ( -7.223 0.000 1.041) 7.298 6.786 ( 7.223 0.000 1.041) 7.298 9.840 ( -7.144 0.000 -0.128) 7.145 9.840 ( 7.144 0.000 -0.128) 7.145 9.855 ( -9.948 0.000 -0.000) 9.948 9.855 ( 9.948 0.000 -0.000) 9.948 11.076 ( -13.511 0.000 -0.179) 13.512 11.076 ( 13.511 0.000 -0.179) 13.512 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 10.522 10.522 16.202) 21.998 1.817 ( 15.418 15.418 11.677) 24.734 2.437 ( -1.893 -1.893 -7.342) 7.815 2.773 ( 3.276 3.276 -9.516) 10.583 3.127 ( 10.487 10.487 19.631) 24.603 3.614 ( 10.056 10.056 -17.350) 22.433 4.502 ( -8.967 -8.967 8.158) 15.079 4.636 ( 0.631 0.631 1.890) 2.090 4.712 ( -8.418 -8.418 -11.895) 16.829 5.679 ( 2.494 2.494 -0.407) 3.550 5.959 ( 8.839 8.839 0.123) 12.501 6.581 ( -9.747 -9.747 3.460) 14.212 9.024 ( -3.360 -3.360 0.462) 4.774 9.627 ( 2.196 2.196 -0.364) 3.127 9.747 ( 25.065 25.065 -5.396) 35.856 10.426 ( -6.527 -6.527 -0.006) 9.231 10.628 ( 3.326 3.326 -0.009) 4.704 12.649 ( -11.757 -11.757 1.287) 16.676 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 9.137 5.482 19.651) 22.354 2.168 ( 19.772 14.080 11.428) 26.829 2.463 ( 3.842 1.149 -17.784) 18.231 2.862 ( 5.738 3.404 -10.131) 12.130 3.416 ( 18.872 6.416 15.584) 25.302 3.869 ( 13.851 5.010 -5.036) 15.566 4.252 ( -13.566 -8.723 0.145) 16.129 4.607 ( -1.504 2.700 -1.786) 3.569 4.672 ( 2.132 -0.165 -5.614) 6.008 5.636 ( -5.624 11.080 -0.341) 12.430 6.205 ( 14.163 -2.657 1.158) 14.457 6.387 ( -8.906 -4.472 2.796) 10.351 9.024 ( 2.690 -11.114 0.503) 11.446 9.661 ( 1.996 3.937 -0.423) 4.434 10.241 ( 22.713 19.097 -6.436) 30.364 10.285 ( -7.774 -11.061 -0.082) 13.520 10.659 ( -0.442 6.536 -0.135) 6.552 12.356 ( -17.236 -8.250 2.157) 19.229 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 11.450 5.778 14.404) 19.287 2.517 ( 10.319 4.302 -6.454) 12.909 2.604 ( 16.171 9.156 0.174) 18.584 2.992 ( 7.510 3.383 -9.490) 12.566 3.717 ( 4.672 -2.916 11.064) 12.359 3.939 ( -5.109 -2.358 0.354) 5.638 4.224 ( 12.868 0.219 -3.746) 13.404 4.586 ( -1.272 5.359 0.743) 5.558 4.808 ( 12.599 2.912 -6.220) 14.349 5.489 ( -9.177 12.262 -0.161) 15.317 6.268 ( -2.633 -2.385 1.896) 4.027 6.468 ( 12.563 -4.427 1.603) 13.416 9.108 ( 5.519 -15.129 0.359) 16.108 9.707 ( 2.797 3.658 -0.305) 4.615 10.111 ( -9.803 -15.095 0.078) 17.999 10.580 ( 1.947 10.665 -0.291) 10.845 10.625 ( 6.724 13.728 -5.628) 16.289 12.018 ( -16.866 -3.716 2.634) 17.470 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 12.717 4.031 3.879) 13.893 2.701 ( 11.519 4.332 -6.566) 13.949 2.954 ( 16.268 6.826 6.745) 18.888 3.145 ( 7.853 3.665 -7.749) 11.626 3.570 ( -12.247 -2.582 6.436) 14.074 3.882 ( -4.978 -2.773 -7.988) 9.812 4.524 ( 15.241 -0.564 4.079) 15.787 4.565 ( -0.137 5.900 0.347) 5.911 5.075 ( 11.308 2.076 -1.974) 11.665 5.290 ( -10.820 12.498 0.040) 16.531 6.316 ( 8.083 -1.657 1.051) 8.317 6.681 ( 9.010 -3.974 1.453) 9.954 9.227 ( 6.562 -17.494 0.223) 18.685 9.774 ( 4.191 3.609 -0.172) 5.533 9.907 ( -10.927 -17.563 0.034) 20.684 10.439 ( -9.800 7.268 0.118) 12.202 10.831 ( 9.095 15.391 -4.369) 18.403 11.709 ( -14.945 1.438 2.380) 15.201 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 12.456 2.003 -2.684) 12.898 2.939 ( 9.800 2.410 -1.148) 10.157 3.176 ( 4.413 0.976 3.125) 5.495 3.268 ( 3.685 2.724 -3.506) 5.770 3.386 ( -2.086 4.325 1.198) 4.949 3.729 ( -10.159 1.856 -5.863) 11.875 4.594 ( 4.185 5.263 -0.053) 6.724 4.763 ( 6.738 -4.182 2.310) 8.260 5.098 ( -6.332 12.727 1.249) 14.270 5.183 ( -0.246 1.654 0.931) 1.914 6.548 ( 13.544 -1.864 0.852) 13.698 6.799 ( 2.535 -3.256 1.207) 4.299 9.360 ( 7.103 -18.886 0.107) 20.177 9.696 ( -10.441 -18.755 0.028) 21.466 9.878 ( 6.677 3.907 -0.108) 7.737 10.234 ( -10.773 5.791 0.030) 12.231 10.998 ( 8.807 13.985 -2.371) 16.697 11.433 ( -13.460 6.640 1.294) 15.064 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( -10.784 0.595 -2.411) 11.066 2.902 ( 10.784 0.595 -2.411) 11.066 3.255 ( -4.812 -0.930 0.784) 4.963 3.255 ( 4.812 -0.930 0.784) 4.963 3.515 ( -10.769 7.715 -3.241) 13.638 3.515 ( 10.769 7.715 -3.241) 13.638 4.721 ( -7.637 2.142 0.095) 7.932 4.721 ( 7.637 2.142 0.095) 7.932 5.116 ( -5.177 4.768 2.248) 7.388 5.116 ( 5.177 4.768 2.248) 7.388 6.760 ( -6.875 -2.591 1.054) 7.422 6.760 ( 6.875 -2.591 1.054) 7.422 9.510 ( -8.582 -19.188 0.024) 21.020 9.510 ( 8.582 -19.188 0.024) 21.020 10.035 ( -9.361 4.520 -0.010) 10.395 10.035 ( 9.361 4.520 -0.010) 10.395 11.191 ( -11.269 11.090 -0.414) 15.816 11.191 ( 11.269 11.090 -0.414) 15.816 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 9.213 9.213 14.971) 19.847 2.485 ( 16.724 16.724 16.031) 28.573 2.517 ( 4.943 4.943 -14.873) 16.434 2.962 ( 6.803 6.803 -14.819) 17.668 3.568 ( 7.727 7.727 9.388) 14.407 3.967 ( 0.061 0.061 8.259) 8.260 4.106 ( -0.301 -0.301 -9.603) 9.612 4.685 ( 2.075 2.075 1.818) 3.452 4.700 ( 6.710 6.710 -8.004) 12.414 5.832 ( 5.397 5.397 -0.579) 7.655 6.177 ( 2.553 2.553 1.701) 3.991 6.284 ( -5.443 -5.443 2.218) 8.011 8.874 ( -4.107 -4.107 0.817) 5.866 9.709 ( 1.704 1.704 -0.550) 2.472 10.054 ( -12.375 -12.375 0.087) 17.501 10.635 ( 17.971 17.971 -4.448) 25.801 10.741 ( 2.260 2.260 -1.785) 3.661 12.154 ( -11.523 -11.523 2.368) 16.467 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 10.360 8.822 7.860) 15.714 2.642 ( 8.458 8.970 -6.957) 14.156 2.803 ( 15.209 9.201 13.712) 22.449 3.118 ( 9.011 10.336 -15.080) 20.382 3.634 ( -2.502 -5.300 10.216) 11.777 3.867 ( -4.442 -4.746 -9.358) 11.395 4.281 ( 12.831 5.594 3.234) 14.367 4.707 ( 0.693 6.289 1.286) 6.456 4.910 ( 13.313 7.856 -5.046) 16.260 5.784 ( -7.949 16.912 -0.099) 18.688 6.209 ( -1.192 -3.227 1.490) 3.749 6.346 ( 12.128 -7.949 1.466) 14.574 8.852 ( 1.312 -10.337 0.659) 10.441 9.742 ( 1.951 0.547 -0.388) 2.063 9.806 ( -12.964 -15.970 0.107) 20.569 10.670 ( -6.516 -0.267 0.557) 6.545 10.967 ( 13.104 18.059 -5.663) 23.019 11.940 ( -9.996 -3.602 2.330) 10.877 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 10.008 6.387 0.486) 11.883 2.833 ( 10.411 8.893 -0.130) 13.693 3.070 ( 11.614 4.079 6.392) 13.870 3.284 ( 6.649 10.257 -7.420) 14.299 3.520 ( -6.205 -1.718 5.586) 8.524 3.815 ( -1.794 -3.746 -10.029) 10.855 4.527 ( 11.505 1.041 3.053) 11.948 4.714 ( 0.206 8.892 0.671) 8.919 5.142 ( 8.682 4.781 -0.845) 9.947 5.594 ( -10.737 17.563 0.295) 20.588 6.276 ( 8.534 -2.071 0.834) 8.821 6.572 ( 10.154 -7.083 1.196) 12.438 8.906 ( 3.983 -14.616 0.378) 15.154 9.555 ( -12.682 -18.304 0.113) 22.268 9.793 ( 3.475 -0.882 -0.225) 3.592 10.488 ( -11.473 -2.220 0.275) 11.689 11.173 ( 8.548 18.140 -3.949) 20.439 11.765 ( -8.239 4.359 1.755) 9.485 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 10.338 3.966 -2.608) 11.376 3.001 ( 4.519 3.623 0.795) 5.846 3.183 ( 0.165 0.040 1.611) 1.620 3.331 ( -1.095 3.113 1.269) 3.535 3.522 ( 7.184 9.410 -1.548) 11.940 3.782 ( -2.324 3.563 -6.438) 7.717 4.704 ( 6.178 -1.742 1.593) 6.613 4.729 ( 1.653 7.915 -0.005) 8.086 5.232 ( 1.718 4.360 1.582) 4.946 5.393 ( -9.102 16.269 0.663) 18.654 6.502 ( 12.576 -2.581 0.837) 12.865 6.712 ( 3.590 -5.506 1.077) 6.661 9.001 ( 5.734 -17.329 0.167) 18.254 9.322 ( -10.993 -19.200 0.074) 22.125 9.886 ( 6.248 -2.225 -0.058) 6.632 10.253 ( -11.982 -3.239 0.201) 12.413 11.320 ( 7.066 17.636 -2.388) 19.148 11.610 ( -7.871 10.788 0.628) 13.369 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -9.336 1.563 -2.343) 9.752 2.922 ( 9.336 1.563 -2.343) 9.752 3.255 ( -5.833 0.847 2.158) 6.277 3.255 ( 5.833 0.847 2.158) 6.277 3.689 ( -7.584 9.568 -3.523) 12.707 3.689 ( 7.584 9.568 -3.523) 12.707 4.759 ( -0.612 1.776 0.392) 1.919 4.759 ( 0.612 1.776 0.392) 1.919 5.268 ( -3.467 10.576 1.540) 11.236 5.268 ( 3.467 10.576 1.540) 11.236 6.692 ( -5.799 -4.068 1.026) 7.158 6.692 ( 5.799 -4.068 1.026) 7.158 9.135 ( -8.228 -18.833 0.073) 20.552 9.135 ( 8.228 -18.833 0.073) 20.552 10.040 ( -9.618 -3.152 0.096) 10.122 10.040 ( 9.618 -3.152 0.096) 10.122 11.460 ( -7.459 15.296 -0.835) 17.038 11.460 ( 7.459 15.296 -0.835) 17.038 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 8.509 8.509 0.911) 12.069 2.860 ( 12.038 12.038 -2.259) 17.173 2.947 ( 6.918 6.918 12.948) 16.229 3.365 ( 12.976 12.976 -12.014) 21.934 3.528 ( -4.964 -4.964 10.105) 12.304 3.774 ( -4.166 -4.166 -12.933) 14.212 4.417 ( 7.735 7.735 3.161) 11.386 4.817 ( 5.053 5.053 1.224) 7.250 5.094 ( 9.792 9.792 -2.128) 14.011 6.087 ( 7.428 7.428 -0.489) 10.516 6.171 ( 0.369 0.369 0.892) 1.034 6.193 ( -1.328 -1.328 1.918) 2.684 8.712 ( -4.241 -4.241 0.583) 6.026 9.497 ( -15.633 -15.633 0.130) 22.109 9.747 ( 0.214 0.214 -0.217) 0.372 10.580 ( -8.484 -8.484 0.396) 12.004 11.278 ( 13.604 13.604 -4.549) 19.770 11.891 ( -1.548 -1.548 1.796) 2.832 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 8.052 7.138 -1.831) 10.915 3.014 ( 4.894 8.485 4.050) 10.599 3.124 ( 7.735 1.757 2.866) 8.434 3.430 ( -2.645 2.306 7.576) 8.349 3.585 ( 6.522 9.867 -5.380) 12.994 3.754 ( 3.847 -1.778 -11.696) 12.440 4.564 ( 7.123 2.728 1.573) 7.788 4.898 ( 2.810 9.979 0.681) 10.390 5.242 ( 5.144 4.531 0.580) 6.879 5.932 ( -11.529 15.976 0.833) 19.719 6.259 ( 8.705 1.034 0.500) 8.780 6.420 ( 12.508 -7.783 0.732) 14.750 8.673 ( -0.103 -9.351 0.306) 9.356 9.207 ( -13.942 -17.173 0.080) 22.120 9.762 ( 1.577 -1.966 -0.035) 2.520 10.371 ( -12.126 -8.951 0.307) 15.075 11.497 ( 9.085 14.660 -3.467) 17.592 11.865 ( -1.535 5.346 1.020) 5.655 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( 7.861 5.224 -2.550) 9.777 3.062 ( -1.646 2.364 0.041) 2.880 3.188 ( 2.552 0.604 2.744) 3.795 3.374 ( -4.206 0.987 4.743) 6.416 3.728 ( 8.975 11.049 -3.706) 14.709 3.861 ( 4.214 4.370 -6.247) 8.711 4.692 ( 6.171 0.898 0.790) 6.286 4.901 ( -2.837 9.724 0.275) 10.133 5.336 ( 5.972 5.480 1.571) 8.256 5.704 ( -11.629 14.563 1.057) 18.666 6.465 ( 10.754 -0.621 0.666) 10.793 6.601 ( 5.483 -5.288 0.753) 7.655 8.701 ( 2.977 -13.296 0.067) 13.626 8.965 ( -10.803 -17.307 0.006) 20.402 9.818 ( 4.481 -4.234 0.069) 6.165 10.137 ( -11.460 -8.039 0.225) 14.000 11.643 ( 6.245 14.966 -2.360) 16.388 11.822 ( -3.036 10.325 -0.003) 10.762 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( -7.007 2.568 -2.333) 7.819 2.963 ( 7.007 2.568 -2.333) 7.819 3.275 ( -5.400 0.805 3.436) 6.451 3.275 ( 5.400 0.805 3.436) 6.451 3.867 ( -3.925 8.231 -3.684) 9.835 3.867 ( 3.925 8.231 -3.684) 9.835 4.809 ( -5.811 4.020 0.456) 7.080 4.809 ( 5.811 4.020 0.456) 7.080 5.492 ( -9.847 11.198 1.355) 14.973 5.492 ( 9.847 11.198 1.355) 14.973 6.617 ( -3.881 -3.075 0.802) 5.016 6.617 ( 3.881 -3.075 0.802) 5.016 8.794 ( -6.700 -15.983 -0.025) 17.330 8.794 ( 6.700 -15.983 -0.025) 17.330 9.942 ( -8.293 -6.347 0.145) 10.444 9.942 ( 8.293 -6.347 0.145) 10.444 11.747 ( -4.584 13.582 -1.181) 14.383 11.747 ( 4.584 13.582 -1.181) 14.383 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 6.762 6.762 -2.428) 9.867 3.133 ( -0.125 -0.125 -1.858) 1.866 3.133 ( 3.341 3.341 6.293) 7.869 3.434 ( -1.902 -1.902 9.089) 9.479 3.783 ( 7.360 7.360 -9.813) 14.305 3.798 ( 8.304 8.304 -5.298) 12.884 4.634 ( 4.615 4.615 0.760) 6.570 5.093 ( 8.912 8.912 0.489) 12.613 5.286 ( 0.597 0.597 1.635) 1.840 6.087 ( -4.194 -4.194 1.910) 6.232 6.338 ( 7.033 7.033 0.306) 9.951 6.378 ( 7.071 7.071 -0.235) 10.003 8.538 ( -4.734 -4.734 0.070) 6.695 8.898 ( -14.331 -14.331 -0.029) 20.267 9.731 ( -0.912 -0.912 0.117) 1.296 10.171 ( -11.009 -11.009 0.237) 15.570 11.736 ( 10.006 10.006 -2.903) 14.445 11.954 ( 3.491 3.491 0.263) 4.943 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 5.669 5.174 -2.527) 8.081 3.091 ( -3.113 0.744 -2.031) 3.790 3.203 ( 3.522 0.883 4.483) 5.769 3.366 ( -4.449 -1.725 5.091) 6.977 3.921 ( 6.242 7.741 -3.607) 10.578 3.948 ( 5.479 4.720 -5.527) 9.102 4.753 ( 7.816 5.660 0.736) 9.678 5.108 ( -6.897 11.262 0.895) 13.236 5.405 ( 11.690 1.095 1.462) 11.832 5.902 ( -11.971 4.241 1.603) 12.801 6.496 ( 7.826 3.838 0.367) 8.725 6.543 ( 6.688 0.402 0.159) 6.702 8.486 ( -0.589 -8.852 -0.149) 8.872 8.661 ( -9.882 -13.697 -0.161) 16.891 9.738 ( 1.949 -3.644 0.164) 4.136 9.966 ( -9.526 -8.923 0.175) 13.053 11.890 ( 5.960 10.331 -2.226) 12.133 11.994 ( 0.485 7.102 -0.562) 7.141 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -4.427 2.886 -2.505) 5.848 3.018 ( 4.427 2.886 -2.505) 5.848 3.279 ( -4.267 -0.441 4.142) 5.963 3.279 ( 4.267 -0.441 4.142) 5.963 3.994 ( -0.846 4.647 -3.756) 6.035 3.994 ( 0.846 4.647 -3.756) 6.035 4.931 ( -9.995 8.542 0.935) 13.181 4.931 ( 9.995 8.542 0.935) 13.181 5.655 ( -13.174 4.532 1.426) 14.005 5.655 ( 13.174 4.532 1.426) 14.005 6.595 ( -1.545 1.191 0.357) 1.983 6.595 ( 1.545 1.191 0.357) 1.983 8.521 ( -4.405 -11.900 -0.228) 12.691 8.521 ( 4.405 -11.900 -0.228) 12.691 9.814 ( -5.937 -6.383 0.160) 8.719 9.814 ( 5.937 -6.383 0.160) 8.719 11.973 ( -2.635 9.413 -1.425) 9.879 11.973 ( 2.635 9.413 -1.425) 9.879 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 3.879 3.879 -2.637) 6.086 3.093 ( -0.581 -0.581 -2.927) 3.040 3.225 ( 1.464 1.464 4.740) 5.172 3.317 ( -2.921 -2.921 4.497) 6.107 4.011 ( 3.083 3.083 -3.771) 5.765 4.038 ( 2.828 2.828 -4.080) 5.714 4.911 ( 10.167 10.167 1.304) 14.438 5.255 ( -1.149 -1.149 2.615) 3.078 5.444 ( 7.897 7.897 0.173) 11.169 5.859 ( -7.438 -7.438 1.573) 10.636 6.592 ( 5.018 5.018 0.179) 7.099 6.606 ( 4.314 4.314 -0.043) 6.101 8.360 ( -4.004 -4.004 -0.354) 5.674 8.442 ( -8.500 -8.500 -0.340) 12.026 9.690 ( -0.956 -0.956 0.187) 1.365 9.809 ( -6.905 -6.905 0.149) 9.766 12.044 ( 5.589 5.589 -1.964) 8.144 12.092 ( 3.000 3.000 -1.091) 4.380 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( -2.119 2.011 -2.866) 4.093 3.067 ( 2.119 2.011 -2.866) 4.093 3.263 ( -2.458 -0.912 4.369) 5.095 3.263 ( 2.458 -0.912 4.369) 5.095 4.052 ( -1.001 1.648 -3.657) 4.134 4.052 ( 1.001 1.648 -3.657) 4.134 5.117 ( -10.121 9.473 2.013) 14.007 5.117 ( 10.121 9.473 2.013) 14.007 5.663 ( -11.821 -2.819 0.959) 12.190 5.663 ( 11.821 -2.819 0.959) 12.190 6.651 ( -0.379 3.573 0.071) 3.594 6.651 ( 0.379 3.573 0.071) 3.594 8.339 ( -2.059 -6.646 -0.428) 6.971 8.339 ( 2.059 -6.646 -0.428) 6.971 9.710 ( -3.073 -3.975 0.164) 5.027 9.710 ( 3.073 -3.975 0.164) 5.027 12.110 ( -1.211 4.672 -1.574) 5.077 12.110 ( 1.211 4.672 -1.574) 5.077 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( 0.000 0.000 -3.122) 3.122 3.088 ( 0.000 0.000 -3.122) 3.122 3.253 ( 0.000 0.000 4.457) 4.457 3.253 ( 0.000 0.000 4.457) 4.457 4.067 ( 0.000 0.000 -3.560) 3.560 4.067 ( 0.000 0.000 -3.560) 3.560 5.231 ( 0.000 0.000 3.052) 3.052 5.231 ( 0.000 0.000 3.052) 3.052 5.613 ( 0.000 0.000 0.123) 0.123 5.613 ( 0.000 0.000 0.123) 0.123 6.693 ( 0.000 0.000 0.022) 0.022 6.693 ( 0.000 0.000 0.022) 0.022 8.272 ( 0.000 0.000 -0.512) 0.512 8.272 ( 0.000 0.000 -0.512) 0.512 9.670 ( 0.000 0.000 0.165) 0.165 9.670 ( 0.000 0.000 0.165) 0.165 12.155 ( 0.000 0.000 -1.626) 1.626 12.155 ( 0.000 0.000 -1.626) 1.626 =================== 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 1214.880 1214.880 2242.619 0.000 0.000 0.000 3/18144 20.0 368.004 368.004 288.094 0.000 0.000 0.000 3/18144 30.0 121.514 121.514 75.044 0.000 0.000 0.000 3/18144 40.0 61.505 61.505 35.624 0.000 0.000 0.000 3/18144 50.0 39.247 39.247 22.523 0.000 0.000 0.000 3/18144 60.0 28.286 28.286 16.338 0.000 0.000 0.000 3/18144 70.0 21.881 21.881 12.756 0.000 0.000 0.000 3/18144 80.0 17.724 17.724 10.419 -0.000 0.000 0.000 3/18144 90.0 14.835 14.835 8.781 -0.000 0.000 0.000 3/18144 100.0 12.729 12.729 7.575 -0.000 0.000 0.000 3/18144 110.0 11.136 11.136 6.653 -0.000 0.000 0.000 3/18144 120.0 9.896 9.896 5.930 -0.000 0.000 0.000 3/18144 130.0 8.907 8.907 5.348 -0.000 0.000 0.000 3/18144 140.0 8.101 8.101 4.871 -0.000 0.000 0.000 3/18144 150.0 7.432 7.432 4.474 -0.000 0.000 0.000 3/18144 160.0 6.870 6.870 4.138 -0.000 0.000 0.000 3/18144 170.0 6.389 6.389 3.850 -0.000 0.000 0.000 3/18144 180.0 5.975 5.975 3.600 -0.000 0.000 0.000 3/18144 190.0 5.613 5.613 3.382 -0.000 0.000 0.000 3/18144 200.0 5.294 5.294 3.190 -0.000 0.000 0.000 3/18144 210.0 5.012 5.012 3.019 -0.000 0.000 0.000 3/18144 220.0 4.759 4.759 2.866 -0.000 0.000 0.000 3/18144 230.0 4.532 4.532 2.729 -0.000 0.000 0.000 3/18144 240.0 4.326 4.326 2.604 -0.000 0.000 0.000 3/18144 250.0 4.139 4.139 2.491 -0.000 0.000 0.000 3/18144 260.0 3.968 3.968 2.387 -0.000 0.000 0.000 3/18144 270.0 3.812 3.812 2.292 -0.000 0.000 0.000 3/18144 280.0 3.667 3.667 2.205 -0.000 0.000 0.000 3/18144 290.0 3.534 3.534 2.124 -0.000 0.000 0.000 3/18144 300.0 3.410 3.410 2.049 -0.000 0.000 0.000 3/18144 310.0 3.295 3.295 1.979 -0.000 0.000 0.000 3/18144 320.0 3.188 3.188 1.914 -0.000 0.000 0.000 3/18144 330.0 3.087 3.087 1.853 -0.000 0.000 0.000 3/18144 340.0 2.993 2.993 1.796 -0.000 0.000 0.000 3/18144 350.0 2.905 2.905 1.743 -0.000 0.000 0.000 3/18144 360.0 2.822 2.822 1.693 -0.000 0.000 0.000 3/18144 370.0 2.744 2.744 1.645 -0.000 0.000 0.000 3/18144 380.0 2.669 2.669 1.600 -0.000 0.000 0.000 3/18144 390.0 2.599 2.599 1.558 -0.000 0.000 0.000 3/18144 400.0 2.533 2.533 1.518 -0.000 0.000 0.000 3/18144 410.0 2.470 2.470 1.480 -0.000 0.000 0.000 3/18144 420.0 2.410 2.410 1.444 -0.000 0.000 0.000 3/18144 430.0 2.353 2.353 1.409 -0.000 0.000 0.000 3/18144 440.0 2.299 2.299 1.376 -0.000 0.000 0.000 3/18144 450.0 2.247 2.247 1.345 -0.000 0.000 0.000 3/18144 460.0 2.197 2.197 1.315 -0.000 0.000 0.000 3/18144 470.0 2.150 2.150 1.287 -0.000 0.000 0.000 3/18144 480.0 2.105 2.105 1.259 -0.000 0.000 0.000 3/18144 490.0 2.061 2.061 1.233 -0.000 0.000 0.000 3/18144 500.0 2.020 2.020 1.208 -0.000 0.000 0.000 3/18144 510.0 1.980 1.980 1.184 -0.000 0.000 0.000 3/18144 520.0 1.941 1.941 1.161 -0.000 0.000 0.000 3/18144 530.0 1.905 1.905 1.139 -0.000 0.000 0.000 3/18144 540.0 1.869 1.869 1.117 -0.000 0.000 0.000 3/18144 550.0 1.835 1.835 1.097 -0.000 0.000 0.000 3/18144 560.0 1.802 1.802 1.077 -0.000 0.000 0.000 3/18144 570.0 1.770 1.770 1.058 -0.000 0.000 0.000 3/18144 580.0 1.739 1.739 1.039 -0.000 0.000 0.000 3/18144 590.0 1.710 1.710 1.021 -0.000 0.000 0.000 3/18144 600.0 1.681 1.681 1.004 -0.000 0.000 0.000 3/18144 610.0 1.654 1.654 0.988 -0.000 0.000 0.000 3/18144 620.0 1.627 1.627 0.971 -0.000 0.000 0.000 3/18144 630.0 1.601 1.601 0.956 -0.000 0.000 0.000 3/18144 640.0 1.576 1.576 0.941 -0.000 0.000 0.000 3/18144 650.0 1.552 1.552 0.926 -0.000 0.000 0.000 3/18144 660.0 1.528 1.528 0.912 -0.000 0.000 0.000 3/18144 670.0 1.505 1.505 0.898 -0.000 0.000 0.000 3/18144 680.0 1.483 1.483 0.885 -0.000 0.000 0.000 3/18144 690.0 1.461 1.461 0.872 -0.000 0.000 0.000 3/18144 700.0 1.441 1.441 0.860 -0.000 0.000 0.000 3/18144 710.0 1.420 1.420 0.847 -0.000 0.000 0.000 3/18144 720.0 1.401 1.401 0.836 -0.000 0.000 0.000 3/18144 730.0 1.381 1.381 0.824 -0.000 0.000 0.000 3/18144 740.0 1.363 1.363 0.813 -0.000 0.000 0.000 3/18144 750.0 1.345 1.345 0.802 -0.000 0.000 0.000 3/18144 760.0 1.327 1.327 0.791 -0.000 0.000 0.000 3/18144 770.0 1.310 1.310 0.781 -0.000 0.000 0.000 3/18144 780.0 1.293 1.293 0.771 -0.000 0.000 0.000 3/18144 790.0 1.276 1.276 0.761 -0.000 0.000 0.000 3/18144 800.0 1.261 1.261 0.752 -0.000 0.000 0.000 3/18144 810.0 1.245 1.245 0.742 -0.000 0.000 0.000 3/18144 820.0 1.230 1.230 0.733 -0.000 0.000 0.000 3/18144 830.0 1.215 1.215 0.724 -0.000 0.000 0.000 3/18144 840.0 1.201 1.201 0.716 -0.000 0.000 0.000 3/18144 850.0 1.186 1.186 0.707 -0.000 0.000 0.000 3/18144 860.0 1.173 1.173 0.699 -0.000 0.000 0.000 3/18144 870.0 1.159 1.159 0.691 -0.000 0.000 0.000 3/18144 880.0 1.146 1.146 0.683 -0.000 0.000 0.000 3/18144 890.0 1.133 1.133 0.675 -0.000 0.000 0.000 3/18144 900.0 1.121 1.121 0.668 -0.000 0.000 0.000 3/18144 910.0 1.108 1.108 0.660 -0.000 0.000 0.000 3/18144 920.0 1.096 1.096 0.653 -0.000 0.000 0.000 3/18144 930.0 1.085 1.085 0.646 -0.000 0.000 0.000 3/18144 940.0 1.073 1.073 0.639 -0.000 0.000 0.000 3/18144 950.0 1.062 1.062 0.633 -0.000 0.000 0.000 3/18144 960.0 1.051 1.051 0.626 -0.000 0.000 0.000 3/18144 970.0 1.040 1.040 0.619 -0.000 0.000 0.000 3/18144 980.0 1.029 1.029 0.613 -0.000 0.000 0.000 3/18144 990.0 1.019 1.019 0.607 -0.000 0.000 0.000 3/18144 1000.0 1.009 1.009 0.601 -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 2026-01-07 22:54:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|