----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:15:34]------------------------- 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 4.037307750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.037307750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.773303880000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 *5 La 0.00000000000000 0.50000000000000 0.71616745277786 138.905 6 La 0.50000000000000 0.00000000000000 0.28383254722214 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.037307750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.037307750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.773303880000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 *3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 4 *5 La 0.00000000000000 0.50000000000000 0.71616745277786 138.905 > 5 6 La 0.50000000000000 0.00000000000000 0.28383254722214 138.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.111923250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.111923250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.546607760000001 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 2 *37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 3 38 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 3 39 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 3 40 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 3 41 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 3 42 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 3 43 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 3 44 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 3 45 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 3 46 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 3 47 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 3 48 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 3 49 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 3 50 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 3 51 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 3 52 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 3 53 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 3 54 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 3 55 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 4 56 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 4 57 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 4 58 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 4 59 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 4 60 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 4 61 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 4 62 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 4 63 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 4 64 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 4 65 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 4 66 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 4 67 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 4 68 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 4 69 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 4 70 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 4 71 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 4 72 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 4 *73 La 0.00000000000000 0.16666666666667 0.35808372638893 138.905 > 5 74 La 0.33333333333333 0.16666666666667 0.35808372638893 138.905 > 5 75 La 0.66666666666667 0.16666666666667 0.35808372638893 138.905 > 5 76 La 0.00000000000000 0.50000000000000 0.35808372638893 138.905 > 5 77 La 0.33333333333333 0.50000000000000 0.35808372638893 138.905 > 5 78 La 0.66666666666667 0.50000000000000 0.35808372638893 138.905 > 5 79 La 0.00000000000000 0.83333333333333 0.35808372638893 138.905 > 5 80 La 0.33333333333333 0.83333333333333 0.35808372638893 138.905 > 5 81 La 0.66666666666667 0.83333333333333 0.35808372638893 138.905 > 5 82 La 0.00000000000000 0.16666666666667 0.85808372638893 138.905 > 5 83 La 0.33333333333333 0.16666666666667 0.85808372638893 138.905 > 5 84 La 0.66666666666667 0.16666666666667 0.85808372638893 138.905 > 5 85 La 0.00000000000000 0.50000000000000 0.85808372638893 138.905 > 5 86 La 0.33333333333333 0.50000000000000 0.85808372638893 138.905 > 5 87 La 0.66666666666667 0.50000000000000 0.85808372638893 138.905 > 5 88 La 0.00000000000000 0.83333333333333 0.85808372638893 138.905 > 5 89 La 0.33333333333333 0.83333333333333 0.85808372638893 138.905 > 5 90 La 0.66666666666667 0.83333333333333 0.85808372638893 138.905 > 5 91 La 0.16666666666667 0.00000000000000 0.14191627361107 138.905 > 6 92 La 0.50000000000000 0.00000000000000 0.14191627361107 138.905 > 6 93 La 0.83333333333333 0.00000000000000 0.14191627361107 138.905 > 6 94 La 0.16666666666667 0.33333333333333 0.14191627361107 138.905 > 6 95 La 0.50000000000000 0.33333333333333 0.14191627361107 138.905 > 6 96 La 0.83333333333333 0.33333333333333 0.14191627361107 138.905 > 6 97 La 0.16666666666667 0.66666666666667 0.14191627361107 138.905 > 6 98 La 0.50000000000000 0.66666666666667 0.14191627361107 138.905 > 6 99 La 0.83333333333333 0.66666666666667 0.14191627361107 138.905 > 6 100 La 0.16666666666667 0.00000000000000 0.64191627361107 138.905 > 6 101 La 0.50000000000000 0.00000000000000 0.64191627361107 138.905 > 6 102 La 0.83333333333333 0.00000000000000 0.64191627361107 138.905 > 6 103 La 0.16666666666667 0.33333333333333 0.64191627361107 138.905 > 6 104 La 0.50000000000000 0.33333333333333 0.64191627361107 138.905 > 6 105 La 0.83333333333333 0.33333333333333 0.64191627361107 138.905 > 6 106 La 0.16666666666667 0.66666666666667 0.64191627361107 138.905 > 6 107 La 0.50000000000000 0.66666666666667 0.64191627361107 138.905 > 6 108 La 0.83333333333333 0.66666666666667 0.64191627361107 138.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7839971 0.0000000 0.0000000 0.0000000 3.7839971 0.0000000 0.0000000 0.0000000 3.3534604 -------------------------- Born effective charges -------------------------- 1 O -2.8504667 0.0000000 0.0000000 0.0000000 -2.8504667 0.0000000 0.0000000 0.0000000 -1.8177797 2 O -2.8504667 0.0000000 0.0000000 0.0000000 -2.8504667 0.0000000 0.0000000 0.0000000 -1.8177797 3 F -1.3093200 0.0000000 0.0000000 0.0000000 -1.3093200 0.0000000 0.0000000 0.0000000 -1.8012874 4 F -1.3093200 0.0000000 0.0000000 0.0000000 -1.3093200 0.0000000 0.0000000 0.0000000 -1.8012874 5 La 4.1597867 0.0000000 0.0000000 0.0000000 4.1597867 0.0000000 0.0000000 0.0000000 3.6190671 6 La 4.1597867 0.0000000 0.0000000 0.0000000 4.1597867 0.0000000 0.0000000 0.0000000 3.6190671 ---------------------------------------------------------------------------- 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: 252 Number of blocks in projector: 258 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: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (252, 246), data: False |-- (24, 24), data: True |-- (60, 57), 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 (xx) 0.00000000 (xx) 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: 252 Number of blocks in projector: 258 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: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (252, 246), data: False |-- (24, 24), data: True |-- (60, 57), 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 22:15:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:15:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.037307750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.037307750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.773303880000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 5 La 0.00000000000000 0.50000000000000 0.71616745277786 138.905 6 La 0.50000000000000 0.00000000000000 0.28383254722214 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.111923250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.111923250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.546607760000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 19 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 37 38 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 37 39 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 37 40 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 37 41 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 37 42 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 37 43 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 37 44 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 37 45 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 37 46 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 37 47 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 37 48 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 37 49 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 37 50 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 37 51 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 37 52 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 37 53 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 37 54 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 37 55 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 55 56 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 55 57 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 55 58 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 55 59 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 55 60 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 55 61 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 55 62 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 55 63 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 55 64 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 55 65 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 55 66 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 55 67 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 55 68 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 55 69 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 55 70 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 55 71 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 55 72 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 55 73 La 0.00000000000000 0.16666666666667 0.35808372638893 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.35808372638893 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.35808372638893 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.35808372638893 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.35808372638893 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.35808372638893 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.35808372638893 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.35808372638893 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.35808372638893 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.85808372638893 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.85808372638893 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.85808372638893 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.85808372638893 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.85808372638893 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.85808372638893 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.85808372638893 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.85808372638893 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.85808372638893 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.14191627361107 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.14191627361107 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.14191627361107 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.14191627361107 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.14191627361107 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.14191627361107 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.14191627361107 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.14191627361107 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.14191627361107 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.64191627361107 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.64191627361107 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.64191627361107 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.64191627361107 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.64191627361107 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.64191627361107 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.64191627361107 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.64191627361107 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.64191627361107 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7839971 0.0000000 0.0000000 0.0000000 3.7839971 0.0000000 0.0000000 0.0000000 3.3534604 -------------------------- Born effective charges -------------------------- 1 O -2.8504667 0.0000000 0.0000000 0.0000000 -2.8504667 0.0000000 0.0000000 0.0000000 -1.8177797 2 O -2.8504667 0.0000000 0.0000000 0.0000000 -2.8504667 0.0000000 0.0000000 0.0000000 -1.8177797 3 F -1.3093200 0.0000000 0.0000000 0.0000000 -1.3093200 0.0000000 0.0000000 0.0000000 -1.8012874 4 F -1.3093200 0.0000000 0.0000000 0.0000000 -1.3093200 0.0000000 0.0000000 0.0000000 -1.8012874 5 La 4.1597867 0.0000000 0.0000000 0.0000000 4.1597867 0.0000000 0.0000000 0.0000000 3.6190671 6 La 4.1597867 0.0000000 0.0000000 0.0000000 4.1597867 0.0000000 0.0000000 0.0000000 3.6190671 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 22:15:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:15:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.037307750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.037307750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.773303880000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 5 La 0.00000000000000 0.50000000000000 0.71616745277786 138.905 6 La 0.50000000000000 0.00000000000000 0.28383254722214 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.111923250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.111923250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.546607760000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 19 37 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 37 38 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 37 39 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 37 40 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 37 41 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 37 42 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 37 43 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 37 44 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 37 45 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 37 46 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 37 47 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 37 48 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 37 49 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 37 50 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 37 51 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 37 52 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 37 53 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 37 54 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 37 55 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 55 56 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 55 57 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 55 58 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 55 59 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 55 60 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 55 61 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 55 62 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 55 63 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 55 64 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 55 65 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 55 66 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 55 67 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 55 68 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 55 69 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 55 70 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 55 71 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 55 72 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 55 73 La 0.00000000000000 0.16666666666667 0.35808372638893 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.35808372638893 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.35808372638893 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.35808372638893 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.35808372638893 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.35808372638893 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.35808372638893 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.35808372638893 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.35808372638893 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.85808372638893 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.85808372638893 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.85808372638893 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.85808372638893 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.85808372638893 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.85808372638893 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.85808372638893 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.85808372638893 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.85808372638893 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.14191627361107 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.14191627361107 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.14191627361107 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.14191627361107 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.14191627361107 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.14191627361107 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.14191627361107 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.14191627361107 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.14191627361107 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.64191627361107 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.64191627361107 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.64191627361107 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.64191627361107 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.64191627361107 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.64191627361107 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.64191627361107 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.64191627361107 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.64191627361107 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7839971 0.0000000 0.0000000 0.0000000 3.7839971 0.0000000 0.0000000 0.0000000 3.3534604 -------------------------- Born effective charges -------------------------- 1 O -2.8504667 0.0000000 0.0000000 0.0000000 -2.8504667 0.0000000 0.0000000 0.0000000 -1.8177797 2 O -2.8504667 0.0000000 0.0000000 0.0000000 -2.8504667 0.0000000 0.0000000 0.0000000 -1.8177797 3 F -1.3093200 0.0000000 0.0000000 0.0000000 -1.3093200 0.0000000 0.0000000 0.0000000 -1.8012874 4 F -1.3093200 0.0000000 0.0000000 0.0000000 -1.3093200 0.0000000 0.0000000 0.0000000 -1.8012874 5 La 4.1597867 0.0000000 0.0000000 0.0000000 4.1597867 0.0000000 0.0000000 0.0000000 3.6190671 6 La 4.1597867 0.0000000 0.0000000 0.0000000 4.1597867 0.0000000 0.0000000 0.0000000 3.6190671 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 9 ] 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: 0.91, Number of G-points: 319, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 140 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 3.759 ( -0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 -0.000) 0.000 4.785 ( 0.000 0.000 -0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 -0.000) 0.000 6.704 ( -0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 7.765 ( 0.000 -0.000 0.000) 0.000 7.765 ( 0.000 -0.000 0.000) 0.000 8.866 ( -0.000 0.000 0.000) 0.000 8.866 ( -0.000 0.000 -0.000) 0.000 10.568 ( -0.000 0.000 0.000) 0.000 12.928 ( -0.000 0.000 0.000) 0.000 12.928 ( 0.000 -0.000 0.000) 0.000 14.626 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 26.283 0.000 0.000) 26.283 0.716 ( 33.883 0.000 0.000) 33.883 1.118 ( 53.207 0.000 0.000) 53.207 3.741 ( -1.711 0.000 0.000) 1.711 3.917 ( 14.572 0.000 0.000) 14.572 4.848 ( 5.976 0.000 0.000) 5.976 5.058 ( 3.878 0.000 0.000) 3.878 5.535 ( 3.245 0.000 0.000) 3.245 6.647 ( -6.200 0.000 0.000) 6.200 6.687 ( -1.656 0.000 0.000) 1.656 7.723 ( -4.011 0.000 0.000) 4.011 7.762 ( -0.360 0.000 0.000) 0.360 8.946 ( 7.618 0.000 0.000) 7.618 10.567 ( -0.049 0.000 0.000) 0.049 12.864 ( -6.275 0.000 0.000) 6.275 12.869 ( -5.651 0.000 0.000) 5.651 14.613 ( -1.002 0.000 0.000) 1.002 15.795 ( -3.818 0.000 0.000) 3.818 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 28.169 0.000 0.000) 28.169 1.384 ( 30.516 0.000 0.000) 30.516 2.174 ( 48.521 0.000 0.000) 48.521 3.688 ( -3.400 0.000 0.000) 3.400 4.310 ( 22.180 0.000 0.000) 22.180 5.027 ( 11.212 0.000 0.000) 11.212 5.169 ( 6.504 0.000 0.000) 6.504 5.635 ( 6.393 0.000 0.000) 6.393 6.469 ( -10.413 0.000 0.000) 10.413 6.639 ( -2.907 0.000 0.000) 2.907 7.600 ( -7.894 0.000 0.000) 7.894 7.741 ( -2.005 0.000 0.000) 2.005 9.177 ( 14.640 0.000 0.000) 14.640 10.571 ( 0.587 0.000 0.000) 0.587 12.663 ( -13.210 0.000 0.000) 13.210 12.696 ( -11.084 0.000 0.000) 11.084 14.598 ( -0.160 0.000 0.000) 0.160 15.680 ( -7.183 0.000 0.000) 7.183 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 29.602 0.000 0.000) 29.602 1.966 ( 25.703 0.000 0.000) 25.703 3.088 ( 39.017 0.000 0.000) 39.017 3.601 ( -5.093 0.000 0.000) 5.093 4.777 ( 21.862 0.000 0.000) 21.862 5.296 ( 4.464 0.000 0.000) 4.464 5.302 ( 15.267 0.000 0.000) 15.267 5.794 ( 8.804 0.000 0.000) 8.804 6.264 ( -7.487 0.000 0.000) 7.487 6.570 ( -3.704 0.000 0.000) 3.704 7.399 ( -11.509 0.000 0.000) 11.509 7.667 ( -5.383 0.000 0.000) 5.383 9.541 ( 20.394 0.000 0.000) 20.394 10.600 ( 2.448 0.000 0.000) 2.448 12.327 ( -18.944 0.000 0.000) 18.944 12.415 ( -16.079 0.000 0.000) 16.079 14.615 ( 1.849 0.000 0.000) 1.849 15.506 ( -9.542 0.000 0.000) 9.542 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 30.254 0.000 0.000) 30.254 2.442 ( 20.458 0.000 0.000) 20.458 3.477 ( -6.913 0.000 0.000) 6.913 3.725 ( 20.641 0.000 0.000) 20.641 5.171 ( 15.475 0.000 0.000) 15.475 5.305 ( -2.805 0.000 0.000) 2.805 5.648 ( 17.925 0.000 0.000) 17.925 5.987 ( 9.289 0.000 0.000) 9.289 6.253 ( 7.620 0.000 0.000) 7.620 6.487 ( -4.266 0.000 0.000) 4.266 7.128 ( -14.681 0.000 0.000) 14.681 7.510 ( -9.995 0.000 0.000) 9.995 10.006 ( 24.285 0.000 0.000) 24.285 10.682 ( 5.788 0.000 0.000) 5.788 11.906 ( -21.185 0.000 0.000) 21.185 12.037 ( -20.390 0.000 0.000) 20.390 14.673 ( 3.774 0.000 0.000) 3.774 15.297 ( -10.386 0.000 0.000) 10.386 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 15.712 0.000 0.000) 15.712 2.927 ( 29.398 0.000 0.000) 29.398 3.313 ( -9.089 0.000 0.000) 9.089 3.859 ( -7.902 0.000 0.000) 7.902 5.297 ( 3.688 0.000 0.000) 3.688 5.391 ( 5.441 0.000 0.000) 5.441 6.032 ( 19.073 0.000 0.000) 19.073 6.157 ( 7.205 0.000 0.000) 7.205 6.394 ( -4.766 0.000 0.000) 4.766 6.535 ( 17.510 0.000 0.000) 17.510 6.798 ( -17.189 0.000 0.000) 17.189 7.254 ( -14.721 0.000 0.000) 14.721 10.529 ( 26.035 0.000 0.000) 26.035 10.848 ( 10.391 0.000 0.000) 10.391 11.479 ( -19.603 0.000 0.000) 19.603 11.580 ( -23.727 0.000 0.000) 23.727 14.770 ( 5.641 0.000 0.000) 5.641 15.088 ( -9.609 0.000 0.000) 9.609 ======================= Grid point 6 (7/140) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( -11.930 0.000 0.000) 11.930 3.097 ( 11.930 0.000 0.000) 11.930 3.494 ( -24.487 0.000 0.000) 24.487 3.494 ( 24.487 0.000 0.000) 24.487 5.400 ( -3.839 0.000 0.000) 3.839 5.400 ( 3.839 0.000 0.000) 3.839 6.288 ( -5.613 0.000 0.000) 5.613 6.288 ( 5.613 0.000 0.000) 5.613 6.425 ( -18.753 0.000 0.000) 18.753 6.425 ( 18.753 0.000 0.000) 18.753 6.912 ( -18.041 0.000 0.000) 18.041 6.912 ( 18.041 0.000 0.000) 18.041 11.067 ( -25.739 0.000 0.000) 25.739 11.067 ( 25.739 0.000 0.000) 25.739 11.114 ( -15.449 0.000 0.000) 15.449 11.114 ( 15.449 0.000 0.000) 15.449 14.908 ( -7.735 0.000 0.000) 7.735 14.908 ( 7.735 0.000 0.000) 7.735 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 17.845 17.845 0.000) 25.237 0.793 ( 18.580 18.580 0.000) 26.277 1.690 ( 39.793 39.793 0.000) 56.276 3.796 ( 1.607 1.607 0.000) 2.272 4.001 ( 11.156 11.156 0.000) 15.777 4.711 ( -3.292 -3.292 0.000) 4.656 5.108 ( 4.388 4.388 0.000) 6.205 5.767 ( 11.633 11.633 0.000) 16.451 6.587 ( -5.570 -5.570 0.000) 7.877 6.672 ( -1.431 -1.431 0.000) 2.024 7.602 ( -7.887 -7.887 0.000) 11.153 7.836 ( 3.170 3.170 0.000) 4.483 8.752 ( -4.080 -4.080 0.000) 5.769 10.638 ( 1.800 1.800 0.000) 2.546 12.695 ( -11.227 -11.227 0.000) 15.877 12.898 ( -2.464 -2.464 0.000) 3.485 14.618 ( 0.577 0.577 0.000) 0.815 15.839 ( 0.251 0.251 0.000) 0.356 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 24.754 9.390 0.000) 26.476 1.331 ( 29.138 1.208 0.000) 29.163 2.551 ( 41.767 29.936 0.000) 51.387 3.772 ( -2.977 6.484 0.000) 7.135 4.364 ( 21.741 6.157 0.000) 22.596 4.748 ( 5.739 -15.206 0.000) 16.253 5.237 ( 7.683 4.747 0.000) 9.031 5.948 ( 6.624 18.344 0.000) 19.504 6.437 ( -7.927 -1.394 0.000) 8.049 6.629 ( -2.596 -0.878 0.000) 2.741 7.411 ( -10.621 -12.810 0.000) 16.641 7.873 ( 0.242 7.254 0.000) 7.258 8.872 ( 13.427 -20.068 0.000) 24.146 10.631 ( -1.353 2.112 0.000) 2.509 12.412 ( -15.996 -16.627 0.000) 23.072 12.758 ( -11.083 -1.516 0.000) 11.186 14.645 ( 2.247 4.458 0.000) 4.992 15.777 ( -5.620 6.641 0.000) 8.700 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 27.659 4.662 0.000) 28.050 1.914 ( 26.629 -1.977 0.000) 26.702 3.355 ( 34.695 22.708 0.000) 41.465 3.690 ( -4.844 7.545 0.000) 8.966 4.828 ( 21.934 5.344 0.000) 22.576 4.931 ( 11.998 -21.475 0.000) 24.600 5.377 ( 3.969 4.608 0.000) 6.082 6.028 ( 0.899 4.509 0.000) 4.598 6.351 ( 2.315 15.435 0.000) 15.608 6.566 ( -3.586 -0.389 0.000) 3.607 7.163 ( -13.318 -16.765 0.000) 21.412 7.838 ( -3.823 10.439 0.000) 11.117 9.239 ( 21.121 -23.905 0.000) 31.899 10.615 ( 0.336 -0.754 0.000) 0.826 12.045 ( -19.223 -20.617 0.000) 28.189 12.449 ( -18.448 -2.617 0.000) 18.633 14.711 ( 3.983 8.640 0.000) 9.514 15.626 ( -8.657 9.878 0.000) 13.134 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 28.319 1.313 0.000) 28.349 2.412 ( 21.433 -1.343 0.000) 21.475 3.577 ( -5.968 8.531 0.000) 10.412 3.911 ( 17.005 16.074 0.000) 23.399 5.226 ( 15.697 5.489 0.000) 16.629 5.241 ( 17.649 -22.074 0.000) 28.263 5.355 ( -4.105 1.001 0.000) 4.225 6.080 ( 5.538 -1.079 0.000) 5.642 6.478 ( -5.092 -1.178 0.000) 5.226 6.521 ( 12.444 22.875 0.000) 26.041 6.867 ( -15.159 -18.591 0.000) 23.988 7.710 ( -8.699 12.943 0.000) 15.594 9.715 ( 24.450 -24.763 0.000) 34.800 10.664 ( 4.736 -3.104 0.000) 5.662 11.632 ( -20.461 -22.617 0.000) 30.499 12.016 ( -22.927 -4.684 0.000) 23.401 14.805 ( 5.083 11.676 0.000) 12.734 15.433 ( -9.737 11.769 0.000) 15.275 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 15.548 -0.784 0.000) 15.568 2.864 ( 22.607 -3.318 0.000) 22.849 3.467 ( -2.792 11.787 0.000) 12.114 3.983 ( -9.557 10.544 0.000) 14.231 5.339 ( 4.143 2.951 0.000) 5.086 5.449 ( 5.461 5.635 0.000) 7.847 5.639 ( 19.801 -22.923 0.000) 30.291 6.222 ( 7.290 0.288 0.000) 7.296 6.332 ( -10.269 -9.441 0.000) 13.949 6.566 ( -12.662 -12.076 0.000) 17.497 6.825 ( 16.358 20.481 0.000) 26.212 7.480 ( -13.368 15.118 0.000) 20.181 10.233 ( 25.453 -25.602 0.000) 36.102 10.819 ( 10.459 -4.065 0.000) 11.221 11.206 ( -20.972 -24.030 0.000) 31.894 11.531 ( -23.189 -5.650 0.000) 23.868 14.920 ( 6.132 13.246 0.000) 14.596 15.236 ( -9.160 12.987 0.000) 15.892 ======================= Grid point 19 (13/140) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( -6.119 -3.304 0.000) 6.955 3.036 ( 6.119 -3.304 0.000) 6.955 3.643 ( -18.860 11.373 0.000) 22.024 3.643 ( 18.860 11.373 0.000) 22.024 5.453 ( -4.314 4.674 0.000) 6.360 5.453 ( 4.314 4.674 0.000) 6.360 6.032 ( -17.706 -21.048 0.000) 27.505 6.032 ( 17.706 -21.048 0.000) 27.505 6.370 ( -7.378 -0.940 0.000) 7.437 6.370 ( 7.378 -0.940 0.000) 7.437 7.169 ( -16.389 17.482 0.000) 23.963 7.169 ( 16.389 17.482 0.000) 23.963 10.747 ( -23.839 -25.799 0.000) 35.127 10.747 ( 23.839 -25.799 0.000) 35.127 11.104 ( -17.373 -4.559 0.000) 17.961 11.104 ( 17.373 -4.559 0.000) 17.961 15.061 ( -7.632 13.566 0.000) 15.566 15.061 ( 7.632 13.566 0.000) 15.566 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 17.701 17.701 0.000) 25.033 1.536 ( 17.649 17.649 0.000) 24.959 3.240 ( 34.690 34.690 0.000) 49.059 3.867 ( 1.554 1.554 0.000) 2.197 4.537 ( -5.009 -5.009 0.000) 7.084 4.608 ( 17.308 17.308 0.000) 24.477 5.375 ( 8.270 8.270 0.000) 11.696 6.070 ( -5.952 -5.952 0.000) 8.417 6.564 ( 12.654 12.654 0.000) 17.896 6.603 ( -1.689 -1.689 0.000) 2.388 7.117 ( -15.518 -15.518 0.000) 21.946 7.991 ( 3.872 3.872 0.000) 5.476 8.621 ( -2.314 -2.314 0.000) 3.272 10.609 ( -3.429 -3.429 0.000) 4.850 12.012 ( -21.621 -21.621 0.000) 30.577 12.619 ( -11.719 -11.719 0.000) 16.573 14.771 ( 7.374 7.374 0.000) 10.428 15.865 ( 1.113 1.113 0.000) 1.574 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 22.860 11.330 0.000) 25.513 1.978 ( 23.346 8.818 0.000) 24.956 3.845 ( -2.953 6.069 0.000) 6.749 3.905 ( 27.499 28.482 0.000) 39.591 4.541 ( 5.920 -15.374 0.000) 16.474 5.019 ( 20.801 13.374 0.000) 24.730 5.519 ( 2.466 9.063 0.000) 9.393 5.923 ( -3.263 -9.834 0.000) 10.362 6.554 ( -3.660 -0.811 0.000) 3.749 6.780 ( -16.446 -19.937 0.000) 25.845 6.806 ( 10.172 23.129 0.000) 25.267 8.024 ( -0.785 7.217 0.000) 7.259 8.755 ( 13.690 -20.029 0.000) 24.260 10.539 ( -2.256 -5.782 0.000) 6.206 11.540 ( -23.666 -27.469 0.000) 36.258 12.290 ( -19.646 -12.425 0.000) 23.245 14.934 ( 8.125 12.168 0.000) 14.632 15.827 ( -4.305 8.114 0.000) 9.185 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 370 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 24.384 6.523 0.000) 25.242 2.447 ( 21.165 5.415 0.000) 21.847 3.767 ( -4.151 8.563 0.000) 9.516 4.275 ( 7.477 15.283 0.000) 17.014 4.781 ( 14.429 -18.459 0.000) 23.429 5.407 ( 15.505 11.985 0.000) 19.597 5.458 ( -2.354 7.372 0.000) 7.739 6.020 ( 9.420 -3.128 0.000) 9.926 6.339 ( -17.583 -17.539 0.000) 24.835 6.554 ( -4.742 -5.667 0.000) 7.389 7.007 ( 10.042 22.892 0.000) 24.997 7.953 ( -6.151 10.174 0.000) 11.889 9.121 ( 20.663 -30.282 0.000) 36.660 10.546 ( 3.268 -7.563 0.000) 8.239 11.051 ( -23.442 -32.271 0.000) 39.887 11.834 ( -23.802 -12.763 0.000) 27.008 15.098 ( 7.612 15.464 0.000) 17.236 15.706 ( -7.031 13.017 0.000) 14.795 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( 14.873 4.239 0.000) 15.465 2.853 ( 18.251 2.717 0.000) 18.452 3.710 ( 0.331 10.558 0.000) 10.563 4.210 ( -12.899 9.425 0.000) 15.975 5.055 ( 14.160 -24.814 0.000) 28.570 5.573 ( 10.941 11.905 0.000) 16.169 5.601 ( 1.037 5.887 0.000) 5.978 5.972 ( -15.367 -17.879 0.000) 23.575 6.215 ( 8.554 -0.341 0.000) 8.561 6.469 ( -4.345 -0.877 0.000) 4.433 7.240 ( 12.579 18.868 0.000) 22.677 7.774 ( -11.025 12.719 0.000) 16.832 9.582 ( 23.606 -35.240 0.000) 42.415 10.571 ( -23.274 -35.538 0.000) 42.481 10.678 ( 9.548 -9.029 0.000) 13.141 11.346 ( -22.439 -12.205 0.000) 25.544 15.249 ( 7.120 17.161 0.000) 18.580 15.551 ( -7.656 15.989 0.000) 17.728 ======================= Grid point 32 (18/140) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( -2.619 2.519 0.000) 3.634 3.023 ( 2.619 2.519 0.000) 3.634 3.874 ( -15.515 9.843 0.000) 18.374 3.874 ( 15.515 9.843 0.000) 18.374 5.392 ( -16.961 -19.871 0.000) 26.125 5.392 ( 16.961 -19.871 0.000) 26.125 5.774 ( -7.450 6.461 0.000) 9.862 5.774 ( 7.450 6.461 0.000) 9.862 6.364 ( -5.993 0.162 0.000) 5.995 6.364 ( 5.993 0.162 0.000) 5.995 7.515 ( -13.521 15.305 0.000) 20.422 7.515 ( 13.521 15.305 0.000) 20.422 10.080 ( -24.284 -36.772 0.000) 44.067 10.080 ( 24.284 -36.772 0.000) 44.067 10.942 ( -16.207 -10.694 0.000) 19.417 10.942 ( 16.207 -10.694 0.000) 19.417 15.397 ( -7.291 17.333 0.000) 18.804 15.397 ( 7.291 17.333 0.000) 18.804 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 17.317 17.317 0.000) 24.490 2.258 ( 17.168 17.168 0.000) 24.280 3.914 ( 0.780 0.780 0.000) 1.102 4.306 ( -5.976 -5.976 0.000) 8.452 4.455 ( 21.068 21.068 0.000) 29.795 5.357 ( 18.018 18.018 0.000) 25.482 5.702 ( -6.019 -6.019 0.000) 8.512 5.749 ( 9.288 9.288 0.000) 13.136 6.339 ( -21.603 -21.603 0.000) 30.552 6.543 ( -1.151 -1.151 0.000) 1.628 7.218 ( 15.670 15.670 0.000) 22.161 8.126 ( 2.463 2.463 0.000) 3.484 8.480 ( -5.603 -5.603 0.000) 7.923 10.424 ( -4.280 -4.280 0.000) 6.053 10.945 ( -29.363 -29.363 0.000) 41.526 11.953 ( -19.770 -19.770 0.000) 27.959 15.186 ( 11.725 11.725 0.000) 16.582 15.934 ( 2.213 2.213 0.000) 3.129 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 20.067 12.463 0.000) 23.623 2.636 ( 18.354 12.442 0.000) 22.174 3.898 ( -1.755 3.959 0.000) 4.331 4.269 ( 2.694 -12.165 0.000) 12.459 4.676 ( -1.756 3.021 0.000) 3.495 5.659 ( 3.301 4.461 0.000) 5.549 5.672 ( 7.029 13.791 0.000) 15.479 5.930 ( -10.929 -12.163 0.000) 16.352 6.000 ( 12.172 2.001 0.000) 12.335 6.517 ( -1.675 -0.521 0.000) 1.754 7.444 ( 7.310 19.120 0.000) 20.470 8.120 ( -3.176 5.825 0.000) 6.635 8.539 ( 10.600 -24.602 0.000) 26.788 10.353 ( -27.631 -34.271 0.000) 44.023 10.388 ( 1.010 -6.991 0.000) 7.063 11.500 ( -23.337 -19.286 0.000) 30.274 15.408 ( 9.719 14.055 0.000) 17.088 15.928 ( -2.409 8.100 0.000) 8.451 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 13.309 9.825 0.000) 16.542 2.976 ( 15.649 8.904 0.000) 18.005 3.878 ( 1.306 5.686 0.000) 5.834 4.306 ( -7.602 -2.011 0.000) 7.863 4.581 ( 4.321 -18.581 0.000) 19.077 5.326 ( -22.510 -25.061 0.000) 33.686 5.899 ( 11.560 18.554 0.000) 21.861 6.027 ( 6.785 15.662 0.000) 17.068 6.226 ( 9.292 1.757 0.000) 9.456 6.467 ( -3.228 0.413 0.000) 3.254 7.590 ( 8.153 15.012 0.000) 17.083 7.996 ( -8.534 8.819 0.000) 12.272 8.863 ( 19.515 -32.596 0.000) 37.992 9.810 ( -25.086 -36.771 0.000) 44.513 10.467 ( 6.686 -11.000 0.000) 12.872 11.032 ( -20.860 -17.973 0.000) 27.535 15.587 ( 7.736 15.004 0.000) 16.881 15.849 ( -4.965 12.226 0.000) 13.196 ======================= Grid point 45 (22/140) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( -1.115 8.264 0.000) 8.339 3.138 ( 1.115 8.264 0.000) 8.339 4.024 ( -13.157 4.550 0.000) 13.921 4.024 ( 13.157 4.550 0.000) 13.921 4.878 ( -19.806 -26.085 0.000) 32.752 4.878 ( 19.806 -26.085 0.000) 32.752 6.065 ( -3.447 17.689 0.000) 18.022 6.065 ( 3.447 17.689 0.000) 18.022 6.378 ( -5.600 1.306 0.000) 5.750 6.378 ( 5.600 1.306 0.000) 5.750 7.790 ( -10.656 11.333 0.000) 15.556 7.790 ( 10.656 11.333 0.000) 15.556 9.310 ( -23.293 -36.067 0.000) 42.935 9.310 ( 23.293 -36.067 0.000) 42.935 10.673 ( -13.569 -15.149 0.000) 20.337 10.673 ( 13.569 -15.149 0.000) 20.337 15.732 ( -6.338 14.464 0.000) 15.792 15.732 ( 6.338 14.464 0.000) 15.792 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 15.814 15.814 0.000) 22.365 2.927 ( 14.760 14.760 0.000) 20.874 3.940 ( 0.618 0.618 0.000) 0.874 4.073 ( -4.957 -4.957 0.000) 7.011 4.616 ( -8.786 -8.786 0.000) 12.426 5.299 ( -24.750 -24.750 0.000) 35.002 6.005 ( 16.718 16.718 0.000) 23.643 6.104 ( 7.633 7.633 0.000) 10.795 6.119 ( 15.079 15.079 0.000) 21.324 6.506 ( -0.731 -0.731 0.000) 1.034 7.770 ( 10.685 10.685 0.000) 15.111 8.181 ( -7.121 -7.121 0.000) 10.071 8.188 ( 0.600 0.600 0.000) 0.849 9.674 ( -30.737 -30.737 0.000) 43.468 10.274 ( -3.866 -3.866 0.000) 5.467 11.061 ( -22.364 -22.364 0.000) 31.628 15.666 ( 10.824 10.824 0.000) 15.307 16.037 ( 2.584 2.584 0.000) 3.654 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.200 ( 12.911 12.029 0.000) 17.646 3.205 ( 11.153 11.830 0.000) 16.259 3.953 ( 1.770 1.964 0.000) 2.644 4.089 ( 6.238 -13.265 0.000) 14.658 4.370 ( -13.395 -6.295 0.000) 14.800 4.794 ( -23.340 -25.346 0.000) 34.456 6.250 ( 7.974 8.971 0.000) 12.003 6.329 ( 11.249 13.293 0.000) 17.414 6.373 ( 8.211 16.150 0.000) 18.118 6.479 ( -1.913 0.572 0.000) 1.996 7.861 ( 2.968 11.322 0.000) 11.705 8.138 ( -5.453 4.875 0.000) 7.314 8.303 ( 14.281 -20.334 0.000) 24.848 9.102 ( -24.567 -30.907 0.000) 39.481 10.239 ( 0.845 -10.736 0.000) 10.769 10.624 ( -18.632 -20.721 0.000) 27.866 15.855 ( 7.520 10.768 0.000) 13.134 16.045 ( -1.585 6.701 0.000) 6.886 ======================= Grid point 58 (25/140) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 215 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( -0.528 10.476 0.000) 10.489 3.340 ( 0.528 10.476 0.000) 10.489 4.070 ( -9.829 0.311 0.000) 9.834 4.070 ( 9.829 0.311 0.000) 9.834 4.370 ( -16.443 -22.238 0.000) 27.657 4.370 ( 16.443 -22.238 0.000) 27.657 6.386 ( -4.909 5.724 0.000) 7.541 6.386 ( 4.909 5.724 0.000) 7.541 6.466 ( -1.741 13.627 0.000) 13.737 6.466 ( 1.741 13.627 0.000) 13.737 7.985 ( -8.162 7.655 0.000) 11.190 7.985 ( 8.162 7.655 0.000) 11.190 8.653 ( -19.254 -26.448 0.000) 32.714 8.653 ( 19.254 -26.448 0.000) 32.714 10.334 ( -9.062 -17.041 0.000) 19.301 10.334 ( 9.062 -17.041 0.000) 19.301 15.979 ( -4.631 9.439 0.000) 10.514 15.979 ( 4.631 9.439 0.000) 10.514 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.427 ( 8.854 8.854 0.000) 12.521 3.435 ( 9.507 9.507 0.000) 13.445 3.912 ( -2.793 -2.793 0.000) 3.949 3.983 ( 1.705 1.705 0.000) 2.412 4.221 ( -8.035 -8.035 0.000) 11.363 4.313 ( -20.367 -20.367 0.000) 28.803 6.360 ( 4.465 4.465 0.000) 6.314 6.475 ( -0.788 -0.788 0.000) 1.114 6.627 ( 11.411 11.411 0.000) 16.138 6.653 ( 9.818 9.818 0.000) 13.885 8.033 ( 0.376 0.376 0.000) 0.532 8.088 ( 4.804 4.804 0.000) 6.794 8.190 ( -0.247 -0.247 0.000) 0.349 8.560 ( -21.190 -21.190 0.000) 29.967 10.050 ( -6.629 -6.629 0.000) 9.375 10.227 ( -16.211 -16.211 0.000) 22.926 16.031 ( 6.411 6.411 0.000) 9.067 16.130 ( 1.727 1.727 0.000) 2.442 ======================= Grid point 71 (27/140) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( -0.623 7.602 0.000) 7.627 3.535 ( 0.623 7.602 0.000) 7.627 3.988 ( -9.905 -12.651 0.000) 16.067 3.988 ( 9.905 -12.651 0.000) 16.067 4.063 ( -6.099 -1.868 0.000) 6.379 4.063 ( 6.099 -1.868 0.000) 6.379 6.438 ( -2.879 1.530 0.000) 3.260 6.438 ( 2.879 1.530 0.000) 3.260 6.754 ( -0.540 10.855 0.000) 10.868 6.754 ( 0.540 10.855 0.000) 10.868 8.105 ( -7.002 3.408 0.000) 7.787 8.105 ( 7.002 3.408 0.000) 7.787 8.250 ( -9.331 -11.882 0.000) 15.108 8.250 ( 9.331 -11.882 0.000) 15.108 10.012 ( -3.965 -12.805 0.000) 13.405 10.012 ( 3.965 -12.805 0.000) 13.405 16.122 ( -2.419 4.459 0.000) 5.073 16.122 ( 2.419 4.459 0.000) 5.073 ======================= Grid point 90 (28/140) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.621 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.183 ( 0.000 0.000 0.000) 0.000 8.183 ( 0.000 0.000 0.000) 0.000 9.868 ( 0.000 0.000 0.000) 0.000 9.868 ( 0.000 0.000 0.000) 0.000 16.167 ( 0.000 0.000 0.000) 0.000 16.167 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 0.000 25.401) 25.401 0.495 ( 0.000 0.000 25.401) 25.401 1.075 ( 0.000 0.000 55.135) 55.135 3.696 ( -0.000 -0.000 -6.307) 6.307 3.696 ( 0.000 0.000 -6.307) 6.307 4.797 ( -0.000 0.000 1.135) 1.135 4.797 ( -0.000 -0.000 1.135) 1.135 5.262 ( 0.000 0.000 24.304) 24.304 6.614 ( 0.000 0.000 -10.105) 10.105 7.725 ( 0.000 -0.000 -3.859) 3.859 7.725 ( 0.000 0.000 -3.859) 3.859 8.902 ( 0.000 0.000 3.392) 3.392 8.902 ( 0.000 0.000 3.392) 3.392 10.490 ( 0.000 0.000 -8.094) 8.094 11.369 ( -0.000 -0.000 1.010) 1.010 12.929 ( 0.000 0.000 0.096) 0.096 12.929 ( 0.000 0.000 0.096) 0.096 16.186 ( 0.000 0.000 -0.059) 0.059 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 27.461 0.000 13.889) 30.774 0.905 ( 20.802 0.000 22.623) 30.733 1.429 ( 36.112 0.000 33.177) 49.039 3.683 ( -1.281 0.000 -5.840) 5.979 3.845 ( 13.664 0.000 -6.953) 15.332 4.857 ( 5.713 0.000 0.852) 5.776 5.158 ( 18.279 0.000 -14.493) 23.328 5.312 ( 5.213 0.000 23.060) 23.642 6.551 ( -5.391 0.000 -8.663) 10.204 7.507 ( -37.640 0.000 42.804) 56.999 7.687 ( -3.690 0.000 -3.526) 5.104 7.766 ( -4.928 0.000 5.048) 7.054 8.977 ( 7.289 0.000 3.050) 7.901 10.491 ( -0.150 0.000 -7.899) 7.900 12.778 ( 0.935 0.000 -12.028) 12.064 12.870 ( -5.644 0.000 0.103) 5.645 13.568 ( 67.577 0.000 -57.723) 88.874 15.916 ( -18.192 0.000 4.519) 18.745 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 21.167 0.000 19.080) 28.497 1.455 ( 28.331 0.000 7.110) 29.209 2.313 ( 44.534 0.000 14.425) 46.812 3.642 ( -2.813 0.000 -4.747) 5.518 4.212 ( 20.599 0.000 -8.751) 22.381 5.030 ( 10.917 0.000 0.262) 10.920 5.377 ( 6.039 0.000 12.455) 13.842 5.513 ( 11.920 0.000 -0.299) 11.924 6.419 ( -6.809 0.000 -4.415) 8.115 7.012 ( -14.529 0.000 30.283) 33.588 7.571 ( -7.504 0.000 -2.802) 8.010 7.737 ( -1.479 0.000 -0.346) 1.519 9.200 ( 14.239 0.000 2.305) 14.425 10.493 ( 0.560 0.000 -8.054) 8.074 12.634 ( -11.721 0.000 -2.792) 12.049 12.697 ( -11.070 0.000 0.125) 11.071 14.365 ( 18.784 0.000 -23.198) 29.850 15.594 ( -12.691 0.000 -5.208) 13.718 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 24.970 0.000 9.779) 26.816 2.004 ( 24.533 0.000 3.893) 24.840 3.168 ( 36.682 0.000 7.781) 37.498 3.566 ( -4.546 0.000 -3.542) 5.763 4.648 ( 20.624 0.000 -10.828) 23.293 5.300 ( 15.073 0.000 -0.241) 15.075 5.447 ( -0.438 0.000 11.280) 11.288 5.748 ( 11.091 0.000 -1.398) 11.179 6.320 ( -1.070 0.000 6.087) 6.180 6.798 ( -7.216 0.000 20.741) 21.960 7.378 ( -11.196 0.000 -2.095) 11.391 7.676 ( -4.695 0.000 0.862) 4.773 9.557 ( 20.076 0.000 1.581) 20.138 10.525 ( 2.792 0.000 -7.721) 8.210 12.319 ( -18.358 0.000 -0.668) 18.370 12.416 ( -16.055 0.000 0.163) 16.056 14.590 ( 6.070 0.000 -4.026) 7.284 15.373 ( -9.371 0.000 -11.258) 14.648 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 27.072 0.000 2.366) 27.175 2.461 ( 19.685 0.000 1.920) 19.778 3.453 ( -6.440 0.000 -2.467) 6.896 3.749 ( 17.245 0.000 1.416) 17.303 5.028 ( 15.344 0.000 -11.482) 19.164 5.376 ( -3.531 0.000 6.662) 7.540 5.642 ( 17.814 0.000 -0.545) 17.823 5.980 ( 11.226 0.000 0.235) 11.228 6.386 ( 5.512 0.000 12.850) 13.982 6.699 ( -1.904 0.000 18.920) 19.016 7.112 ( -14.462 0.000 -1.561) 14.546 7.535 ( -9.000 0.000 2.498) 9.340 10.016 ( 24.069 0.000 1.045) 24.092 10.619 ( 6.569 0.000 -6.479) 9.227 11.902 ( -21.293 0.000 -0.294) 21.295 12.039 ( -20.354 0.000 0.223) 20.355 14.684 ( 3.853 0.000 0.487) 3.884 15.189 ( -8.588 0.000 -10.140) 13.288 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.42 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 15.140 0.000 0.527) 15.149 2.898 ( 27.262 0.000 -3.064) 27.434 3.298 ( -8.649 0.000 -1.509) 8.780 3.813 ( -10.295 0.000 -5.595) 11.717 5.268 ( 8.922 0.000 -3.907) 9.740 5.393 ( 3.473 0.000 3.777) 5.131 6.025 ( 18.986 0.000 -0.740) 19.001 6.195 ( 9.173 0.000 2.951) 9.636 6.433 ( -1.909 0.000 8.041) 8.264 6.778 ( 9.678 0.000 19.286) 21.578 6.786 ( -17.039 0.000 -1.189) 17.080 7.309 ( -12.619 0.000 5.491) 13.762 10.536 ( 25.896 0.000 0.688) 25.905 10.803 ( 11.372 0.000 -4.529) 12.240 11.468 ( -20.139 0.000 -1.028) 20.165 11.583 ( -23.672 0.000 0.316) 23.674 14.767 ( 4.493 0.000 -0.440) 4.515 15.020 ( -7.715 0.000 -6.671) 10.199 ======================= Grid point 175 (35/140) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.092 ( -11.460 0.000 -0.558) 11.474 3.092 ( 11.460 0.000 -0.558) 11.474 3.434 ( -23.785 0.000 -6.373) 24.624 3.434 ( 23.785 0.000 -6.373) 24.624 5.405 ( -3.346 0.000 1.234) 3.567 5.405 ( 3.346 0.000 1.234) 3.567 6.348 ( -5.729 0.000 5.975) 8.278 6.348 ( 5.729 0.000 5.975) 8.278 6.415 ( -18.648 0.000 -0.932) 18.671 6.415 ( 18.648 0.000 -0.932) 18.671 7.032 ( -13.668 0.000 11.529) 17.881 7.032 ( 13.668 0.000 11.529) 17.881 11.071 ( -25.652 0.000 0.460) 25.656 11.071 ( 25.652 0.000 0.460) 25.656 11.089 ( -16.299 0.000 -2.524) 16.493 11.089 ( 16.299 0.000 -2.524) 16.493 14.876 ( -6.108 0.000 -3.189) 6.890 14.876 ( 6.108 0.000 -3.189) 6.890 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 16.113 16.113 14.301) 26.902 1.107 ( 12.433 12.433 27.342) 32.508 1.843 ( 33.876 33.876 17.226) 50.910 3.748 ( 2.208 2.208 -4.784) 5.713 3.912 ( 9.815 9.815 -8.342) 16.194 4.736 ( -2.436 -2.436 2.121) 4.045 5.354 ( 4.315 4.315 24.203) 24.961 5.467 ( 17.485 17.485 -16.034) 29.471 6.506 ( -4.175 -4.175 -7.741) 9.735 7.299 ( -16.110 -16.110 42.207) 47.964 7.573 ( -7.393 -7.393 -2.760) 10.814 7.829 ( 2.979 2.979 0.172) 4.217 8.787 ( -4.207 -4.207 3.412) 6.858 10.550 ( 1.508 1.508 -9.038) 9.287 12.697 ( -11.193 -11.193 0.164) 15.830 12.840 ( -0.624 -0.624 -6.218) 6.280 14.077 ( 30.681 30.681 -42.550) 60.771 15.808 ( -8.408 -8.408 -0.963) 11.929 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.17 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 20.594 6.900 13.550) 25.599 1.480 ( 24.566 4.215 16.248) 29.754 2.624 ( 39.077 26.030 7.804) 47.597 3.736 ( -2.152 7.553 -3.511) 8.603 4.239 ( 19.267 3.149 -10.486) 22.161 4.794 ( 7.288 -11.703 3.082) 14.127 5.466 ( 5.660 5.187 21.714) 23.032 5.772 ( 12.303 16.639 -10.893) 23.385 6.397 ( -5.512 -1.429 -4.044) 6.984 7.003 ( -11.535 -0.833 29.779) 31.946 7.393 ( -10.116 -12.338 -1.727) 16.048 7.867 ( 0.456 7.532 -0.566) 7.567 8.902 ( 13.014 -20.064 2.962) 24.098 10.544 ( -1.132 1.623 -9.011) 9.225 12.412 ( -16.025 -16.183 -0.011) 22.775 12.737 ( -9.640 -1.193 -1.892) 9.896 14.520 ( 13.308 11.887 -13.971) 22.663 15.636 ( -7.793 3.391 -10.449) 13.469 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.25 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 22.909 3.117 7.691) 24.366 2.015 ( 25.490 1.701 9.390) 27.218 3.362 ( 28.631 16.402 0.074) 32.997 3.693 ( 0.071 11.573 0.830) 11.603 4.641 ( 18.781 -2.496 -12.779) 22.853 5.019 ( 14.009 -12.928 3.719) 19.423 5.519 ( -2.138 4.721 11.804) 12.892 5.992 ( 9.575 9.738 -1.198) 13.709 6.349 ( 2.442 6.167 2.877) 7.230 6.819 ( -6.662 2.483 20.793) 21.975 7.157 ( -12.606 -15.905 -0.438) 20.299 7.839 ( -3.377 10.326 0.059) 10.864 9.259 ( 20.611 -23.770 1.960) 31.523 10.535 ( 0.884 -1.024 -8.184) 8.295 12.044 ( -19.281 -20.364 -0.039) 28.044 12.449 ( -17.877 -2.387 0.093) 18.036 14.707 ( 6.331 10.109 -1.403) 12.011 15.482 ( -7.373 9.332 -12.960) 17.590 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.33 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 23.620 -0.562 0.412) 23.630 2.507 ( 22.053 2.853 7.069) 23.334 3.522 ( -4.076 7.041 -5.136) 9.621 3.944 ( 13.002 16.358 2.176) 21.009 5.001 ( 15.810 -6.308 -13.606) 21.791 5.327 ( 13.012 -9.272 2.798) 16.221 5.430 ( -0.934 0.086 6.564) 6.631 6.185 ( 8.872 5.045 7.888) 12.899 6.458 ( 4.337 7.491 4.742) 9.869 6.724 ( -2.301 0.726 12.408) 12.641 6.897 ( -10.602 -11.250 5.250) 16.326 7.721 ( -8.045 12.505 1.150) 14.914 9.725 ( 24.103 -24.759 1.075) 34.571 10.598 ( 5.577 -3.258 -6.678) 9.290 11.629 ( -20.608 -22.446 -0.283) 30.473 12.021 ( -22.987 -4.628 0.516) 23.453 14.818 ( 4.825 11.814 0.929) 12.795 15.326 ( -7.701 11.963 -10.264) 17.544 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.42 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 18.143 -2.964 -3.119) 18.646 2.923 ( 16.961 0.405 3.502) 17.323 3.433 ( -2.092 11.424 -3.455) 12.117 3.955 ( -11.122 12.078 -3.692) 16.829 5.272 ( 10.700 -2.268 -7.317) 13.159 5.425 ( 3.977 3.180 2.538) 5.690 5.686 ( 16.309 -16.487 3.151) 23.404 6.308 ( -3.493 -6.238 6.321) 9.543 6.408 ( -2.006 -2.104 6.888) 7.477 6.612 ( -6.907 -6.084 5.639) 10.794 6.943 ( 12.176 14.208 11.811) 22.127 7.510 ( -12.227 14.139 2.975) 18.928 10.238 ( 25.213 -25.647 0.498) 35.968 10.773 ( 11.430 -4.357 -4.675) 13.095 11.202 ( -20.871 -23.620 -0.490) 31.524 11.529 ( -23.824 -5.987 -0.170) 24.566 14.918 ( 5.016 13.257 -0.362) 14.179 15.170 ( -7.277 13.251 -6.457) 16.439 ======================= Grid point 188 (41/140) ======================= q-point: (-0.50 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -7.694 -3.593 -1.755) 8.672 3.019 ( 7.694 -3.593 -1.755) 8.672 3.613 ( -18.109 13.360 -3.397) 22.759 3.613 ( 18.109 13.360 -3.397) 22.759 5.436 ( -4.092 2.393 -0.924) 4.829 5.436 ( 4.092 2.393 -0.924) 4.829 6.029 ( -16.579 -20.038 0.718) 26.018 6.029 ( 16.579 -20.038 0.718) 26.018 6.493 ( -5.225 1.614 10.571) 11.902 6.493 ( 5.225 1.614 10.571) 11.902 7.230 ( -14.404 15.072 6.307) 21.781 7.230 ( 14.404 15.072 6.307) 21.781 10.746 ( -23.354 -25.656 -0.185) 34.694 10.746 ( 23.354 -25.656 -0.185) 34.694 11.082 ( -18.401 -4.911 -2.114) 19.162 11.082 ( 18.401 -4.911 -2.114) 19.162 15.031 ( -6.084 13.712 -3.026) 15.303 15.031 ( 6.084 13.712 -3.026) 15.303 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 17.150 17.150 10.172) 26.300 1.657 ( 14.375 14.375 16.835) 26.395 3.238 ( 30.545 30.545 -0.388) 43.199 3.865 ( 4.202 4.202 0.430) 5.958 4.348 ( 5.852 5.852 -12.433) 14.935 4.718 ( 6.250 6.250 5.040) 10.176 5.605 ( 7.622 7.622 22.424) 24.880 5.956 ( -0.128 -0.128 -9.035) 9.037 6.430 ( 5.727 5.727 -4.369) 9.202 6.982 ( -0.982 -0.982 25.677) 25.714 7.107 ( -15.191 -15.191 -0.923) 21.503 7.992 ( 4.141 4.141 0.142) 5.857 8.642 ( -2.782 -2.782 2.157) 4.486 10.519 ( -3.191 -3.191 -9.217) 10.263 12.016 ( -21.550 -21.550 0.373) 30.479 12.613 ( -10.932 -10.932 -0.374) 15.465 14.758 ( 10.433 10.433 -2.506) 14.966 15.695 ( 1.583 1.583 -15.103) 15.268 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.25 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 18.054 12.351 7.812) 23.228 2.104 ( 23.798 7.478 11.342) 27.402 3.693 ( 7.441 11.995 -10.096) 17.355 4.033 ( 16.599 21.332 7.673) 28.097 4.466 ( 7.552 -11.350 -7.338) 15.483 5.004 ( 17.943 9.626 -0.798) 20.378 5.650 ( -6.503 7.517 9.129) 13.496 5.973 ( 7.505 -6.755 8.162) 12.984 6.552 ( 3.654 7.302 0.522) 8.182 6.765 ( -16.819 -18.090 -0.545) 24.707 6.989 ( 1.773 11.506 16.071) 19.844 8.028 ( -0.698 7.538 0.318) 7.577 8.770 ( 13.404 -20.599 1.506) 24.622 10.458 ( -1.656 -5.598 -8.245) 10.102 11.544 ( -23.702 -27.250 0.397) 36.117 12.294 ( -19.483 -12.324 0.565) 23.060 14.952 ( 8.491 12.607 1.305) 15.256 15.687 ( -2.304 9.061 -13.419) 16.355 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 650 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 19.990 7.747 1.355) 21.481 2.583 ( 21.721 5.307 9.801) 24.414 3.702 ( -2.273 8.781 -6.263) 11.023 4.317 ( 5.922 16.232 3.538) 17.637 4.697 ( 13.251 -16.393 -8.012) 22.550 5.361 ( 15.242 9.794 -2.928) 18.353 5.504 ( -2.964 5.443 4.287) 7.536 6.181 ( 9.189 -2.247 14.627) 17.420 6.359 ( -17.216 -19.588 1.747) 26.137 6.620 ( -0.706 -0.034 6.454) 6.493 7.083 ( 7.464 18.798 7.946) 21.731 7.961 ( -5.796 10.146 0.714) 11.707 9.130 ( 20.378 -30.475 0.884) 36.671 10.478 ( 3.875 -7.697 -6.867) 11.018 11.054 ( -23.423 -31.839 0.270) 39.528 11.836 ( -24.193 -13.073 0.254) 27.500 15.112 ( 7.064 15.395 1.241) 16.983 15.609 ( -4.986 13.792 -9.517) 17.483 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.42 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 16.624 4.755 -2.430) 17.460 2.954 ( 12.263 3.501 5.559) 13.912 3.683 ( 2.662 11.278 -2.557) 11.867 4.224 ( -13.512 11.909 0.649) 18.023 4.987 ( 15.956 -21.830 -6.172) 27.735 5.533 ( 1.355 5.623 -1.321) 5.933 5.623 ( 9.532 7.425 0.708) 12.104 5.962 ( -15.638 -18.596 0.979) 24.317 6.393 ( 7.425 -0.203 15.145) 16.869 6.584 ( -2.678 0.398 10.910) 11.241 7.286 ( 11.780 17.160 4.793) 21.359 7.791 ( -10.423 12.405 1.714) 16.293 9.586 ( 23.449 -35.264 0.433) 42.351 10.553 ( -16.545 -30.877 -2.334) 35.107 10.647 ( 3.686 -13.693 -2.720) 14.439 11.335 ( -23.265 -12.702 -1.059) 26.528 15.247 ( 6.138 17.166 -0.276) 18.233 15.494 ( -5.942 16.486 -5.727) 18.437 ======================= Grid point 201 (46/140) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( -6.433 3.079 -1.252) 7.241 3.010 ( 6.433 3.079 -1.252) 7.241 3.886 ( -15.996 11.810 0.740) 19.897 3.886 ( 15.996 11.810 0.740) 19.897 5.345 ( -16.979 -17.474 -4.332) 24.747 5.345 ( 16.979 -17.474 -4.332) 24.747 5.775 ( -5.385 2.579 1.307) 6.112 5.775 ( 5.385 2.579 1.307) 6.112 6.512 ( -4.349 0.783 13.487) 14.193 6.512 ( 4.349 0.783 13.487) 14.193 7.546 ( -12.815 14.505 3.165) 19.613 7.546 ( 12.815 14.505 3.165) 19.613 10.081 ( -24.068 -36.691 0.078) 43.881 10.081 ( 24.068 -36.691 0.078) 43.881 10.913 ( -17.083 -11.124 -2.982) 20.602 10.913 ( 17.083 -11.124 -2.982) 20.602 15.370 ( -5.949 17.564 -2.627) 18.729 15.370 ( 5.949 17.564 -2.627) 18.729 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 15.514 15.514 7.712) 23.256 2.349 ( 16.996 16.996 9.054) 25.685 3.830 ( 2.497 2.497 -7.979) 8.726 4.282 ( -4.708 -4.708 -2.518) 7.118 4.492 ( 19.036 19.036 3.585) 27.158 5.295 ( 16.532 16.532 -4.742) 23.856 5.699 ( -5.045 -5.045 -0.309) 7.142 5.952 ( 8.798 8.798 18.938) 22.660 6.337 ( -21.581 -21.581 -0.224) 30.521 6.629 ( 0.899 0.899 7.810) 7.913 7.280 ( 13.010 13.010 6.554) 19.532 8.137 ( 2.670 2.670 1.067) 3.924 8.483 ( -5.931 -5.931 0.281) 8.392 10.349 ( -4.074 -4.074 -7.636) 9.565 10.954 ( -29.128 -29.128 0.760) 41.200 11.955 ( -20.059 -20.059 0.321) 28.369 15.204 ( 11.515 11.515 1.721) 16.375 15.823 ( 3.851 3.851 -10.964) 12.242 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.33 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 16.418 14.281 3.043) 21.972 2.746 ( 19.404 10.584 9.185) 23.935 3.842 ( -0.356 4.523 -5.266) 6.950 4.274 ( 4.005 -12.921 0.063) 13.528 4.687 ( -2.221 6.635 1.022) 7.070 5.596 ( 6.885 6.915 -4.350) 10.684 5.671 ( 5.816 12.283 -0.820) 13.615 5.911 ( -15.340 -17.104 -0.153) 22.976 6.190 ( 12.077 2.618 16.396) 20.532 6.628 ( -0.769 0.375 10.715) 10.749 7.475 ( 6.656 18.049 3.220) 19.505 8.129 ( -3.223 5.980 0.820) 6.843 8.544 ( 10.776 -24.742 0.530) 26.992 10.284 ( -9.280 -17.438 -6.358) 20.752 10.397 ( -17.053 -23.734 0.221) 29.226 11.493 ( -23.922 -19.772 -0.629) 31.041 15.419 ( 9.210 13.855 1.039) 16.669 15.851 ( -0.788 9.183 -7.644) 11.974 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.42 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 14.150 11.442 -0.350) 18.200 3.080 ( 11.105 8.641 6.253) 15.397 3.865 ( 4.206 6.087 -0.988) 7.464 4.358 ( -6.014 -2.740 4.785) 8.159 4.564 ( 3.539 -14.500 -1.796) 15.033 5.317 ( -22.119 -23.523 -0.910) 32.302 5.877 ( 9.477 15.779 -1.930) 18.507 5.931 ( 6.756 12.478 -5.617) 15.261 6.410 ( 8.608 2.277 15.208) 17.623 6.599 ( -2.012 1.135 12.427) 12.639 7.615 ( 8.017 14.438 2.520) 16.705 8.010 ( -8.161 8.669 1.231) 11.970 8.867 ( 19.393 -32.511 0.499) 37.859 9.807 ( -24.811 -36.723 -0.284) 44.320 10.418 ( 6.934 -11.328 -5.060) 14.213 11.010 ( -21.684 -18.466 -2.142) 28.562 15.585 ( 6.970 15.001 -0.242) 16.543 15.803 ( -3.600 12.851 -4.578) 14.108 ======================= Grid point 214 (50/140) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( -4.965 9.273 0.418) 10.527 3.141 ( 4.965 9.273 0.418) 10.527 4.067 ( -14.777 5.455 4.080) 16.271 4.067 ( 14.777 5.455 4.080) 16.271 4.870 ( -20.026 -24.726 -0.887) 31.831 4.870 ( 20.026 -24.726 -0.887) 31.831 5.995 ( -1.319 14.807 -4.742) 15.604 5.995 ( 1.319 14.807 -4.742) 15.604 6.539 ( -4.181 2.078 14.067) 14.821 6.539 ( 4.181 2.078 14.067) 14.821 7.811 ( -10.349 11.027 2.046) 15.260 7.811 ( 10.349 11.027 2.046) 15.260 9.312 ( -23.112 -36.098 0.148) 42.864 9.312 ( 23.112 -36.098 0.148) 42.864 10.635 ( -14.313 -15.558 -3.901) 21.497 10.635 ( 14.313 -15.558 -3.901) 21.497 15.711 ( -5.281 14.738 -2.097) 15.795 15.711 ( 5.281 14.738 -2.097) 15.795 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 15.109 15.109 2.892) 21.563 3.013 ( 14.683 14.683 8.604) 22.477 3.898 ( 1.521 1.521 -3.778) 4.347 4.083 ( -4.429 -4.429 0.938) 6.333 4.672 ( -7.567 -7.567 5.130) 11.867 5.301 ( -24.130 -24.130 0.269) 34.126 5.963 ( 14.671 14.671 -3.510) 21.042 5.989 ( 12.342 12.342 -6.605) 18.663 6.316 ( 8.909 8.909 14.676) 19.342 6.634 ( 0.148 0.148 12.042) 12.043 7.789 ( 10.435 10.435 1.807) 14.868 8.180 ( -7.118 -7.118 -0.156) 10.068 8.206 ( 0.760 0.760 1.785) 2.084 9.668 ( -30.605 -30.605 -0.599) 43.286 10.219 ( -4.115 -4.115 -5.617) 8.088 11.043 ( -22.934 -22.934 -1.751) 32.481 15.671 ( 10.503 10.503 0.537) 14.863 15.983 ( 3.681 3.681 -5.389) 7.493 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.42 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 11.752 13.995 1.645) 18.348 3.293 ( 10.369 11.269 7.222) 16.931 3.943 ( 4.182 2.001 -0.542) 4.667 4.107 ( 6.595 -13.044 1.775) 14.723 4.436 ( -13.629 -5.063 6.266) 15.832 4.804 ( -23.020 -24.643 1.055) 33.739 6.196 ( 7.819 12.433 -4.995) 15.514 6.222 ( 8.612 14.377 -6.910) 18.128 6.506 ( 8.064 7.333 11.814) 16.074 6.634 ( -0.145 2.404 12.954) 13.176 7.878 ( 2.989 10.985 1.691) 11.509 8.146 ( -4.500 4.061 0.570) 6.088 8.314 ( 13.359 -19.309 1.257) 23.513 9.097 ( -24.513 -31.199 -0.542) 39.681 10.184 ( 1.066 -10.915 -5.624) 12.325 10.593 ( -19.347 -21.136 -3.111) 28.822 15.852 ( 7.019 10.706 -0.288) 12.804 16.012 ( -0.636 7.334 -3.270) 8.056 ======================= Grid point 227 (53/140) ======================= q-point: (-0.50 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.368 ( -3.259 11.935 2.829) 12.691 3.368 ( 3.259 11.935 2.829) 12.691 4.117 ( -11.668 -0.410 4.565) 12.536 4.117 ( 11.668 -0.410 4.565) 12.536 4.388 ( -15.857 -20.941 1.792) 26.328 4.388 ( 15.857 -20.941 1.792) 26.328 6.295 ( -1.289 12.348 -6.247) 13.898 6.295 ( 1.289 12.348 -6.247) 13.898 6.615 ( -2.471 5.810 12.076) 13.627 6.615 ( 2.471 5.810 12.076) 13.627 8.002 ( -8.031 7.492 1.606) 11.100 8.002 ( 8.031 7.492 1.606) 11.100 8.653 ( -18.839 -26.601 -0.050) 32.597 8.653 ( 18.839 -26.601 -0.050) 32.597 10.288 ( -9.707 -17.309 -4.647) 20.382 10.288 ( 9.707 -17.309 -4.647) 20.382 15.964 ( -3.903 9.690 -1.543) 10.560 15.964 ( 3.903 9.690 -1.543) 10.560 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.42 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.467 ( 10.581 10.581 3.199) 15.302 3.512 ( 8.938 8.938 8.499) 15.231 3.938 ( -2.582 -2.582 2.557) 4.458 3.980 ( 2.504 2.504 -0.019) 3.541 4.288 ( -8.923 -8.923 6.503) 14.196 4.336 ( -19.894 -19.894 2.299) 28.228 6.377 ( 5.974 5.974 -0.657) 8.474 6.438 ( 5.188 5.188 -4.421) 8.566 6.681 ( 7.818 7.818 5.065) 12.161 6.711 ( 4.834 4.834 9.162) 11.431 8.024 ( 0.009 0.009 -0.841) 0.841 8.108 ( 5.017 5.017 1.938) 7.355 8.214 ( -0.132 -0.132 2.371) 2.379 8.547 ( -21.478 -21.478 -1.271) 30.401 9.994 ( -6.502 -6.502 -5.708) 10.823 10.188 ( -16.664 -16.664 -4.018) 23.907 16.026 ( 6.216 6.216 -0.539) 8.808 16.109 ( 2.263 2.263 -2.054) 3.803 ======================= Grid point 240 (55/140) ======================= q-point: (-0.50 0.42 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.600 ( -1.563 9.663 6.306) 11.644 3.600 ( 1.563 9.663 6.306) 11.644 4.009 ( -9.382 -11.220 2.094) 14.774 4.009 ( 9.382 -11.220 2.094) 14.774 4.102 ( -7.665 -4.304 4.050) 9.679 4.102 ( 7.665 -4.304 4.050) 9.679 6.460 ( -2.003 4.141 0.114) 4.602 6.460 ( 2.003 4.141 0.114) 4.602 6.772 ( -0.404 7.721 3.892) 8.656 6.772 ( 0.404 7.721 3.892) 8.656 8.111 ( -8.234 1.705 0.319) 8.415 8.111 ( 8.234 1.705 0.319) 8.415 8.254 ( -7.502 -10.468 0.604) 12.893 8.254 ( 7.502 -10.468 0.604) 12.893 9.962 ( -4.415 -12.908 -5.052) 14.548 9.962 ( 4.415 -12.908 -5.052) 14.548 16.111 ( -2.047 4.612 -1.115) 5.167 16.111 ( 2.047 4.612 -1.115) 5.167 ======================= Grid point 259 (56/140) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( -0.000 -0.000 9.923) 9.923 3.719 ( 0.000 0.000 9.923) 9.923 3.873 ( 0.000 0.000 2.693) 2.693 3.873 ( 0.000 0.000 2.693) 2.693 4.055 ( 0.000 0.000 0.964) 0.964 4.055 ( 0.000 0.000 0.964) 0.964 6.499 ( 0.000 0.000 2.798) 2.798 6.499 ( 0.000 0.000 2.798) 2.798 6.861 ( 0.000 0.000 0.659) 0.659 6.861 ( 0.000 0.000 0.659) 0.659 8.069 ( 0.000 0.000 -2.047) 2.047 8.069 ( 0.000 0.000 -2.047) 2.047 8.210 ( 0.000 0.000 2.652) 2.652 8.210 ( 0.000 0.000 2.652) 2.652 9.817 ( 0.000 0.000 -5.168) 5.168 9.817 ( 0.000 0.000 -5.168) 5.168 16.158 ( 0.000 0.000 -0.953) 0.953 16.158 ( 0.000 0.000 -0.953) 0.953 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 -0.000 23.696) 23.696 0.970 ( 0.000 0.000 23.696) 23.696 2.107 ( 0.000 0.000 51.594) 51.594 3.527 ( 0.000 0.000 -10.831) 10.831 3.527 ( -0.000 -0.000 -10.831) 10.831 4.824 ( 0.000 0.000 1.459) 1.459 4.824 ( -0.000 -0.000 1.459) 1.459 5.882 ( 0.000 0.000 37.861) 37.861 6.331 ( -0.000 -0.000 -18.918) 18.918 7.633 ( 0.000 0.000 -5.186) 5.186 7.633 ( 0.000 0.000 -5.186) 5.186 8.982 ( -0.000 0.000 4.481) 4.481 8.982 ( 0.000 0.000 4.481) 4.481 10.262 ( 0.000 0.000 -15.283) 15.283 11.394 ( 0.000 0.000 1.500) 1.500 12.931 ( 0.000 0.000 0.147) 0.147 12.931 ( 0.000 0.000 0.147) 0.147 16.185 ( 0.000 0.000 -0.091) 0.091 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 18.693 0.000 18.468) 26.277 1.290 ( 23.190 0.000 19.108) 30.048 2.213 ( 12.804 0.000 43.188) 45.046 3.526 ( -0.218 0.000 -10.132) 10.134 3.672 ( 13.175 0.000 -10.363) 16.762 4.877 ( 5.152 0.000 1.127) 5.274 5.005 ( 14.366 0.000 -3.019) 14.680 5.917 ( 2.642 0.000 36.225) 36.322 6.309 ( -1.226 0.000 -15.738) 15.786 7.602 ( -3.062 0.000 -4.837) 5.725 7.655 ( 1.520 0.000 -2.902) 3.276 8.283 ( -40.022 0.000 25.785) 47.609 9.050 ( 6.639 0.000 4.118) 7.813 10.266 ( -0.211 0.000 -15.272) 15.273 12.351 ( 46.013 0.000 -23.325) 51.587 12.873 ( -5.626 0.000 0.158) 5.628 13.042 ( 20.121 0.000 -8.369) 21.792 15.971 ( -18.174 0.000 1.921) 18.275 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 23.380 0.000 11.524) 26.066 1.699 ( 16.103 0.000 19.709) 25.451 2.689 ( 30.959 0.000 22.207) 38.100 3.513 ( -1.254 0.000 -8.377) 8.471 4.023 ( 19.638 0.000 -9.796) 21.945 5.036 ( 10.228 0.000 0.368) 10.235 5.313 ( 14.291 0.000 -4.404) 14.954 5.927 ( -2.927 0.000 21.295) 21.495 6.346 ( 6.087 0.000 2.577) 6.610 7.503 ( -6.663 0.000 -4.002) 7.773 7.579 ( -16.682 0.000 23.150) 28.535 7.746 ( -5.641 0.000 4.260) 7.069 9.257 ( 13.371 0.000 3.249) 13.760 10.266 ( 0.675 0.000 -15.205) 15.220 12.576 ( -6.993 0.000 -2.500) 7.426 12.700 ( -11.034 0.000 0.191) 11.035 13.825 ( 36.861 0.000 -29.336) 47.110 15.559 ( -19.444 0.000 1.235) 19.483 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 16.410 0.000 13.555) 21.285 2.109 ( 21.491 0.000 6.767) 22.531 3.330 ( 27.510 0.000 6.380) 28.241 3.469 ( -3.017 0.000 -6.284) 6.971 4.445 ( 20.643 0.000 -8.323) 22.258 5.294 ( 14.588 0.000 -0.354) 14.592 5.532 ( 4.119 0.000 -1.406) 4.352 5.868 ( 1.715 0.000 10.227) 10.369 6.532 ( 10.284 0.000 17.214) 20.052 7.254 ( -11.865 0.000 24.276) 27.020 7.326 ( -10.472 0.000 -3.089) 10.918 7.697 ( -3.016 0.000 1.182) 3.239 9.596 ( 19.337 0.000 2.308) 19.474 10.310 ( 3.968 0.000 -14.174) 14.719 12.314 ( -17.249 0.000 0.529) 17.257 12.420 ( -15.997 0.000 0.249) 15.998 14.376 ( 17.778 0.000 -18.902) 25.949 15.219 ( -13.173 0.000 -2.394) 13.389 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 19.412 0.000 3.988) 19.817 2.514 ( 17.577 0.000 3.478) 17.918 3.386 ( -5.095 0.000 -4.333) 6.688 3.703 ( 6.720 0.000 -8.104) 10.528 4.864 ( 19.879 0.000 -3.314) 20.153 5.511 ( -1.823 0.000 5.964) 6.236 5.628 ( 17.530 0.000 -0.821) 17.549 6.041 ( 11.869 0.000 6.572) 13.567 6.699 ( 3.948 0.000 18.900) 19.308 7.073 ( -13.930 0.000 -2.343) 14.126 7.108 ( -1.687 0.000 21.399) 21.466 7.598 ( -6.446 0.000 3.760) 7.463 10.043 ( 23.546 0.000 1.557) 23.597 10.442 ( 8.942 0.000 -11.518) 14.582 11.901 ( -21.822 0.000 0.411) 21.826 12.045 ( -20.263 0.000 0.340) 20.266 14.622 ( 7.427 0.000 -9.662) 12.187 15.007 ( -7.823 0.000 -5.072) 9.323 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.42 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.816 ( 21.321 0.000 -4.927) 21.883 2.834 ( 13.552 0.000 1.055) 13.593 3.257 ( -7.401 0.000 -2.585) 7.840 3.616 ( -13.063 0.000 -14.639) 19.620 5.239 ( 15.353 0.000 1.751) 15.453 5.509 ( 0.412 0.000 6.937) 6.949 6.006 ( 18.766 0.000 -1.124) 18.799 6.289 ( 11.540 0.000 7.224) 13.615 6.668 ( -5.693 0.000 14.803) 15.860 6.756 ( -16.667 0.000 -1.800) 16.764 7.170 ( 5.827 0.000 19.725) 20.568 7.448 ( -7.564 0.000 8.338) 11.258 10.553 ( 25.553 0.000 1.037) 25.574 10.682 ( 14.249 0.000 -7.707) 16.200 11.446 ( -21.707 0.000 -1.158) 21.738 11.591 ( -23.532 0.000 0.480) 23.537 14.727 ( 3.560 0.000 -5.450) 6.510 14.878 ( -4.930 0.000 -5.603) 7.463 ======================= Grid point 344 (63/140) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -10.143 0.000 -0.871) 10.180 3.077 ( 10.143 0.000 -0.871) 10.180 3.254 ( -20.440 0.000 -11.792) 23.598 3.254 ( 20.440 0.000 -11.792) 23.598 5.463 ( -6.066 0.000 4.527) 7.570 5.463 ( 6.066 0.000 4.527) 7.570 6.392 ( -18.384 0.000 -1.416) 18.439 6.392 ( 18.384 0.000 -1.416) 18.439 6.507 ( -9.468 0.000 10.147) 13.878 6.507 ( 9.468 0.000 10.147) 13.878 7.300 ( -6.636 0.000 14.887) 16.299 7.300 ( 6.636 0.000 14.887) 16.299 11.025 ( -18.758 0.000 -3.937) 19.166 11.025 ( 18.758 0.000 -3.937) 19.166 11.083 ( -25.433 0.000 0.698) 25.442 11.083 ( 25.433 0.000 0.698) 25.442 14.794 ( -3.398 0.000 -4.971) 6.021 14.794 ( 3.398 0.000 -4.971) 6.021 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 12.906 12.906 19.248) 26.526 1.547 ( 16.016 16.016 18.245) 29.084 2.354 ( 15.241 15.241 32.397) 38.912 3.630 ( 4.592 4.592 -6.558) 9.229 3.710 ( 8.258 8.258 -12.168) 16.866 4.781 ( -1.493 -1.493 2.388) 3.187 5.267 ( 16.259 16.259 -5.803) 23.715 5.961 ( 3.642 3.642 36.724) 37.083 6.286 ( -1.544 -1.544 -14.969) 15.127 7.507 ( -6.300 -6.300 -3.738) 9.661 7.715 ( 1.840 1.840 0.190) 2.610 8.099 ( -17.557 -17.557 27.346) 36.936 8.870 ( -4.377 -4.377 4.724) 7.787 10.299 ( 0.820 0.820 -16.617) 16.657 12.657 ( 12.167 12.167 -11.973) 20.962 12.701 ( -11.111 -11.111 0.243) 15.716 13.409 ( 32.873 32.873 -23.714) 52.189 15.817 ( -13.179 -13.179 1.541) 18.701 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.17 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 19.776 6.143 15.937) 26.131 1.847 ( 14.612 8.249 18.794) 25.195 2.832 ( 27.908 13.932 11.933) 33.397 3.656 ( 0.798 12.350 -4.049) 13.021 4.023 ( 18.323 0.541 -10.706) 21.229 4.847 ( 7.549 -8.612 2.604) 11.744 5.574 ( 11.838 14.994 -6.676) 20.236 6.004 ( -0.292 7.338 23.899) 25.002 6.318 ( 6.338 -2.139 1.176) 6.792 7.350 ( -9.348 -11.222 -2.481) 14.815 7.567 ( -15.812 -1.728 24.940) 29.580 7.867 ( -1.736 8.007 2.072) 8.451 8.975 ( 12.080 -19.915 4.315) 23.689 10.294 ( -0.464 0.511 -16.452) 16.467 12.413 ( -15.899 -15.197 0.185) 21.994 12.704 ( -6.045 -0.007 -0.968) 6.122 14.115 ( 29.492 23.134 -25.923) 45.574 15.515 ( -14.288 -3.622 -1.472) 14.813 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.25 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 16.064 2.998 12.941) 20.845 2.219 ( 20.615 6.541 10.657) 24.111 3.319 ( 13.860 4.085 -5.108) 15.326 3.731 ( 8.886 19.142 1.926) 21.192 4.412 ( 18.900 -3.538 -9.225) 21.327 5.072 ( 13.638 -10.545 2.456) 17.414 5.652 ( -4.141 4.494 0.094) 6.112 6.079 ( 9.390 16.404 8.347) 20.663 6.515 ( 10.935 -0.931 16.210) 19.575 7.107 ( -13.755 -14.557 0.548) 20.035 7.295 ( -9.439 1.281 21.562) 23.572 7.840 ( -2.433 9.994 0.102) 10.287 9.308 ( 19.383 -23.365 2.912) 30.498 10.310 ( 2.533 -1.622 -14.789) 15.092 12.046 ( -19.439 -20.045 0.241) 27.924 12.460 ( -16.830 -1.553 1.335) 16.954 14.569 ( 15.241 16.212 -15.009) 26.840 15.269 ( -9.319 4.834 -5.529) 11.865 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.33 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 16.961 0.301 5.122) 17.720 2.635 ( 18.925 7.243 5.843) 21.089 3.397 ( -2.049 3.751 -7.630) 8.746 3.922 ( 3.626 17.784 -6.106) 19.150 4.802 ( 18.923 -7.395 -5.281) 20.992 5.375 ( 14.055 -9.116 2.727) 16.973 5.568 ( -0.377 0.361 6.495) 6.516 6.311 ( 11.671 16.669 6.056) 21.231 6.677 ( -0.932 -3.425 14.716) 15.138 6.838 ( -7.878 -14.206 3.883) 16.702 7.174 ( -1.875 3.487 19.063) 19.470 7.749 ( -6.369 11.187 1.615) 12.974 9.752 ( 23.233 -24.700 1.613) 33.948 10.417 ( 8.097 -3.617 -11.787) 14.750 11.623 ( -21.093 -22.315 -0.247) 30.707 12.039 ( -23.306 -4.280 1.382) 23.736 14.787 ( 6.876 14.207 -6.933) 17.239 15.120 ( -5.554 10.348 -7.358) 13.859 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.42 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 15.866 -2.332 -1.362) 16.094 2.969 ( 11.367 3.481 1.162) 11.945 3.339 ( -0.778 10.394 -6.040) 12.047 3.816 ( -12.275 16.308 -10.641) 23.019 5.178 ( 16.638 -7.700 -1.578) 18.401 5.509 ( 0.774 0.116 5.072) 5.132 5.758 ( 14.780 -11.745 4.370) 19.378 6.405 ( -15.284 -16.971 3.633) 23.127 6.549 ( 8.518 11.981 7.394) 16.455 6.804 ( -2.230 1.659 13.723) 14.002 7.232 ( 6.614 5.811 16.423) 18.634 7.587 ( -8.946 11.240 4.748) 15.130 10.250 ( 24.502 -25.655 0.635) 35.481 10.649 ( 14.498 -5.032 -7.766) 17.200 11.188 ( -21.005 -22.941 -0.941) 31.119 11.528 ( -25.398 -6.761 0.175) 26.283 14.888 ( 3.561 14.113 -4.072) 15.115 15.025 ( -3.897 13.116 -6.502) 15.149 ======================= Grid point 357 (69/140) ======================= q-point: (-0.50 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( -9.300 -3.661 -3.241) 10.507 2.970 ( 9.300 -3.661 -3.241) 10.507 3.509 ( -15.049 17.505 -6.979) 24.117 3.509 ( 15.049 17.505 -6.979) 24.117 5.443 ( -8.087 -2.800 1.673) 8.720 5.443 ( 8.087 -2.800 1.673) 8.720 6.071 ( -15.719 -17.567 3.243) 23.796 6.071 ( 15.719 -17.567 3.243) 23.796 6.713 ( -6.378 8.018 11.604) 15.480 6.713 ( 6.378 8.018 11.604) 15.480 7.398 ( -8.942 8.995 10.414) 16.411 7.398 ( 8.942 8.995 10.414) 16.411 10.738 ( -22.019 -24.914 -0.719) 33.258 10.738 ( 22.019 -24.914 -0.719) 33.258 11.031 ( -21.416 -6.258 -2.957) 22.507 11.031 ( 21.416 -6.258 -2.957) 22.507 14.954 ( -3.123 14.100 -4.698) 15.187 14.954 ( 3.123 14.100 -4.698) 15.187 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 16.207 16.207 15.787) 27.831 2.014 ( 9.528 9.528 18.406) 22.811 3.203 ( 18.871 18.871 -4.041) 26.991 3.923 ( 11.380 11.380 6.643) 17.410 4.094 ( 7.813 7.813 -13.775) 17.659 4.795 ( 4.117 4.117 3.185) 6.636 5.782 ( 3.308 3.308 -8.768) 9.938 6.160 ( 5.727 5.727 33.250) 34.222 6.354 ( 8.753 8.753 -4.022) 13.015 7.084 ( -14.427 -14.427 -1.343) 20.447 7.488 ( -6.000 -6.000 24.526) 25.953 8.004 ( 4.315 4.315 1.629) 6.317 8.696 ( -3.922 -3.922 3.173) 6.389 10.266 ( -2.439 -2.439 -16.502) 16.859 12.025 ( -21.399 -21.399 0.520) 30.267 12.619 ( -9.236 -9.236 1.395) 13.136 14.592 ( 20.537 20.537 -16.468) 33.388 15.442 ( -2.785 -2.785 -7.436) 8.414 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.25 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 11.963 12.373 13.057) 21.603 2.350 ( 21.038 7.117 13.101) 25.785 3.484 ( 7.160 9.645 -11.392) 16.555 4.166 ( 12.778 20.808 2.685) 24.565 4.303 ( 10.872 -5.128 -5.577) 13.251 5.004 ( 14.808 4.228 0.878) 15.425 5.711 ( -7.335 1.071 -1.709) 7.608 6.324 ( 10.274 4.732 24.275) 26.781 6.590 ( 11.279 9.884 4.455) 15.645 6.754 ( -17.328 -19.012 -0.637) 25.732 7.354 ( -5.664 4.392 20.024) 21.268 8.036 ( -0.847 8.400 0.574) 8.462 8.809 ( 12.751 -22.021 2.338) 25.553 10.234 ( 0.104 -4.951 -14.634) 15.449 11.553 ( -23.849 -26.836 0.520) 35.906 12.318 ( -19.403 -12.197 2.100) 23.015 14.929 ( 12.292 16.705 -6.618) 21.770 15.407 ( -0.924 7.916 -11.523) 14.011 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 650 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 14.148 8.902 6.309) 17.867 2.773 ( 18.440 6.893 9.400) 21.816 3.550 ( 1.186 9.423 -8.957) 13.055 4.340 ( 0.869 20.757 -4.844) 21.333 4.548 ( 13.699 -14.993 -3.472) 20.604 5.339 ( 16.230 5.177 0.920) 17.060 5.594 ( -2.519 1.819 4.252) 5.267 6.367 ( -18.748 -20.941 1.470) 28.146 6.543 ( 9.858 3.474 18.428) 21.185 6.785 ( 6.290 5.392 11.036) 13.799 7.301 ( 1.432 9.723 13.724) 16.880 7.975 ( -5.035 9.946 0.629) 11.165 9.153 ( 19.653 -30.872 1.443) 36.625 10.293 ( 5.945 -7.652 -11.870) 15.323 11.058 ( -23.707 -31.183 0.101) 39.171 11.848 ( -25.372 -13.927 1.082) 28.963 15.121 ( 6.904 16.583 -1.950) 18.068 15.389 ( -1.133 14.330 -10.813) 17.988 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.42 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 13.712 6.578 0.719) 15.225 3.037 ( 5.073 4.952 2.909) 7.663 3.620 ( 7.837 14.108 -3.811) 16.582 4.191 ( -13.205 18.253 -4.803) 23.035 4.879 ( 18.014 -19.327 -3.732) 26.682 5.522 ( -4.724 -0.524 -0.205) 4.757 5.660 ( 10.783 1.414 3.493) 11.423 6.015 ( -13.347 -16.932 3.915) 21.913 6.717 ( 6.708 3.585 17.153) 18.763 6.846 ( 0.237 2.603 15.697) 15.913 7.418 ( 8.942 11.782 8.388) 17.004 7.831 ( -8.770 11.341 2.094) 14.488 9.597 ( 22.989 -35.276 0.683) 42.111 10.461 ( 4.588 -16.815 -7.135) 18.834 10.602 ( -14.944 -27.846 -1.768) 31.652 11.311 ( -25.556 -14.091 -1.252) 29.210 15.232 ( 4.169 17.655 -1.830) 18.233 15.355 ( -2.107 17.289 -7.447) 18.942 ======================= Grid point 370 (74/140) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( -8.524 4.852 -1.378) 9.905 2.983 ( 8.524 4.852 -1.378) 9.905 3.879 ( -15.481 16.907 -1.949) 23.006 3.879 ( 15.481 16.907 -1.949) 23.006 5.262 ( -17.856 -16.266 -3.437) 24.398 5.262 ( 17.856 -16.266 -3.437) 24.398 5.837 ( -6.474 -2.548 4.650) 8.368 5.837 ( 6.474 -2.548 4.650) 8.368 6.816 ( -2.992 2.874 16.974) 17.473 6.816 ( 2.992 2.874 16.974) 17.473 7.627 ( -10.567 11.938 4.812) 16.653 7.627 ( 10.567 11.938 4.812) 16.653 10.082 ( -23.460 -36.435 0.003) 43.335 10.082 ( 23.460 -36.435 0.003) 43.335 10.835 ( -19.733 -12.385 -4.800) 23.787 10.835 ( 19.733 -12.385 -4.800) 23.787 15.303 ( -2.911 18.164 -4.051) 18.837 15.303 ( 2.911 18.164 -4.051) 18.837 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 11.744 11.744 8.809) 18.800 2.583 ( 16.656 16.656 14.578) 27.701 3.643 ( 5.239 5.239 -10.599) 12.931 4.203 ( -1.405 -1.405 -5.772) 6.105 4.582 ( 15.289 15.289 5.559) 22.325 5.206 ( 13.858 13.858 -4.261) 20.056 5.689 ( -2.279 -2.279 -0.809) 3.323 6.324 ( -19.769 -19.769 0.875) 27.971 6.421 ( 4.671 4.671 26.415) 27.229 6.791 ( 7.260 7.260 7.967) 12.996 7.465 ( 5.553 5.553 11.899) 14.257 8.165 ( 3.087 3.087 1.867) 4.749 8.490 ( -6.737 -6.737 0.361) 9.535 10.143 ( -3.029 -3.029 -13.255) 13.930 10.969 ( -28.966 -28.966 0.774) 40.972 11.970 ( -21.012 -21.012 1.321) 29.745 15.228 ( 12.214 12.214 -0.876) 17.296 15.564 ( 6.608 6.608 -13.350) 16.296 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.33 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 12.503 13.725 5.179) 19.275 2.957 ( 17.163 11.467 12.303) 24.030 3.721 ( 3.526 6.404 -6.677) 9.900 4.253 ( 6.438 -11.558 -2.539) 13.472 4.712 ( -3.572 12.250 1.503) 12.848 5.512 ( 13.170 8.093 -4.117) 15.997 5.659 ( -2.611 5.550 -0.193) 6.136 5.918 ( -13.941 -19.496 0.665) 23.976 6.585 ( 9.112 2.449 23.557) 25.376 6.882 ( 2.074 3.139 14.472) 14.953 7.562 ( 4.335 14.261 5.488) 15.884 8.144 ( -3.704 6.222 0.600) 7.266 8.561 ( 11.290 -24.870 1.173) 27.338 10.116 ( -0.950 -10.502 -10.843) 15.125 10.396 ( -24.518 -30.428 -0.266) 39.077 11.480 ( -25.585 -21.183 -0.537) 33.221 15.438 ( 8.317 13.777 0.307) 16.095 15.663 ( 2.933 11.496 -10.532) 15.864 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.42 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 12.028 12.981 2.124) 17.824 3.199 ( 4.607 10.767 5.865) 13.098 3.856 ( 10.965 8.086 0.338) 13.628 4.456 ( 5.154 -11.852 3.882) 13.495 4.514 ( -5.474 3.211 -2.584) 6.852 5.295 ( -21.950 -20.412 -1.217) 29.999 5.806 ( 9.745 11.332 -4.178) 15.519 5.892 ( 3.842 5.017 0.485) 6.338 6.758 ( 6.996 1.581 20.194) 21.430 6.895 ( -0.511 2.032 17.274) 17.401 7.679 ( 7.445 12.706 3.730) 15.191 8.034 ( -7.119 8.047 0.932) 10.784 8.882 ( 18.920 -32.142 0.929) 37.308 9.799 ( -23.938 -36.423 -0.503) 43.588 10.280 ( 7.641 -12.397 -8.996) 17.117 10.957 ( -24.002 -19.897 -3.213) 31.342 15.576 ( 5.200 15.138 -0.828) 16.027 15.689 ( -0.286 14.304 -6.595) 15.754 ======================= Grid point 383 (78/140) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( -7.141 11.688 1.374) 13.766 3.158 ( 7.141 11.688 1.374) 13.766 4.156 ( -16.596 9.053 4.434) 19.417 4.156 ( 16.596 9.053 4.434) 19.417 4.846 ( -20.534 -21.665 -1.494) 29.887 4.846 ( 20.534 -21.665 -1.494) 29.887 5.925 ( -1.684 9.200 -2.402) 9.656 5.925 ( 1.684 9.200 -2.402) 9.656 6.861 ( -3.075 1.879 18.546) 18.893 6.861 ( 3.075 1.879 18.546) 18.893 7.859 ( -9.286 10.141 2.543) 13.983 7.859 ( 9.286 10.141 2.543) 13.983 9.315 ( -22.601 -36.153 0.168) 42.637 9.315 ( 22.601 -36.153 0.168) 42.637 10.531 ( -16.592 -16.753 -6.523) 24.464 10.531 ( 16.592 -16.753 -6.523) 24.464 15.657 ( -2.725 15.438 -3.218) 16.003 15.657 ( 2.725 15.438 -3.218) 16.003 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 13.873 13.873 3.365) 19.906 3.237 ( 14.499 14.499 14.038) 24.850 3.819 ( 4.043 4.043 -3.979) 6.966 4.100 ( -2.778 -2.778 0.587) 3.973 4.785 ( -4.768 -4.768 6.021) 9.041 5.311 ( -22.680 -22.680 0.783) 32.085 5.839 ( 11.440 11.440 -8.935) 18.481 5.897 ( 11.007 11.007 -2.978) 15.849 6.673 ( 5.991 5.991 21.613) 23.214 6.923 ( 1.106 1.106 17.026) 17.097 7.829 ( 9.566 9.566 1.927) 13.665 8.176 ( -7.118 -7.118 -0.251) 10.070 8.251 ( 1.143 1.143 2.702) 3.149 9.652 ( -29.675 -29.675 -1.059) 41.980 10.065 ( -5.261 -5.261 -10.077) 12.526 10.999 ( -24.558 -24.558 -2.602) 34.827 15.682 ( 9.825 9.825 0.348) 13.899 15.848 ( 6.349 6.349 -7.842) 11.921 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.42 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.250 ( 11.622 15.157 3.033) 19.339 3.465 ( 5.187 14.254 9.970) 18.151 3.951 ( 10.331 1.564 1.623) 10.575 4.150 ( 7.503 -11.384 2.397) 13.843 4.581 ( -13.385 -2.025 8.125) 15.789 4.832 ( -22.318 -22.633 1.803) 31.837 6.058 ( 8.365 11.944 -9.068) 17.171 6.096 ( 6.905 12.153 -6.199) 15.291 6.808 ( 6.278 3.505 18.728) 20.061 6.933 ( -0.187 1.697 17.521) 17.604 7.920 ( 3.178 10.051 2.348) 10.800 8.146 ( -1.701 1.262 -0.849) 2.282 8.354 ( 10.497 -15.841 2.794) 19.207 9.084 ( -24.478 -31.865 -0.692) 40.188 10.029 ( 1.855 -11.450 -10.152) 15.414 10.512 ( -21.384 -22.373 -5.047) 31.357 15.843 ( 5.816 10.593 -0.620) 12.101 15.930 ( 1.719 8.901 -4.845) 10.278 ======================= Grid point 396 (81/140) ======================= q-point: (-0.50 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -6.240 14.974 4.406) 16.810 3.440 ( 6.240 14.974 4.406) 16.810 4.231 ( -13.323 -2.402 6.777) 15.139 4.231 ( 13.323 -2.402 6.777) 15.139 4.437 ( -13.536 -16.145 3.196) 21.310 4.437 ( 13.536 -16.145 3.196) 21.310 6.158 ( -1.063 11.968 -7.985) 14.426 6.158 ( 1.063 11.968 -7.985) 14.426 6.905 ( -2.876 2.514 17.526) 17.937 6.905 ( 2.876 2.514 17.526) 17.937 8.038 ( -7.179 7.039 1.854) 10.223 8.038 ( 7.179 7.039 1.854) 10.223 8.652 ( -17.582 -26.833 -0.032) 32.080 8.652 ( 17.582 -26.833 -0.032) 32.080 10.164 ( -11.692 -18.150 -7.983) 23.018 10.164 ( 11.692 -18.150 -7.983) 23.018 15.925 ( -2.111 10.328 -2.361) 10.803 15.925 ( 2.111 10.328 -2.361) 10.803 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.42 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( 12.864 12.864 4.762) 18.805 3.728 ( 8.729 8.729 13.043) 17.959 3.987 ( 3.776 3.776 0.662) 5.380 4.006 ( -1.768 -1.768 4.352) 5.019 4.400 ( -18.384 -18.384 4.317) 26.354 4.453 ( -9.655 -9.655 10.155) 17.017 6.271 ( 8.039 8.039 -9.622) 14.894 6.307 ( 7.131 7.131 -8.789) 13.377 6.895 ( 4.381 4.381 15.933) 17.096 6.964 ( 1.062 1.062 16.204) 16.273 8.002 ( -0.934 -0.934 -1.348) 1.887 8.153 ( 5.712 5.712 2.257) 8.387 8.274 ( 0.188 0.188 3.596) 3.606 8.516 ( -22.266 -22.266 -1.748) 31.537 9.837 ( -6.115 -6.115 -10.317) 13.462 10.080 ( -18.042 -18.042 -6.831) 26.413 16.012 ( 5.749 5.749 -0.897) 8.180 16.058 ( 3.599 3.599 -3.075) 5.947 ======================= Grid point 409 (83/140) ======================= q-point: (-0.50 0.42 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.747 ( -5.867 14.063 7.977) 17.200 3.747 ( 5.867 14.064 7.977) 17.200 4.062 ( -8.416 -9.403 3.272) 13.037 4.062 ( 8.416 -9.403 3.272) 13.037 4.226 ( -10.129 -7.589 9.062) 15.566 4.226 ( 10.129 -7.589 9.062) 15.566 6.369 ( -1.119 7.634 -9.079) 11.915 6.369 ( 1.119 7.634 -9.079) 11.915 6.962 ( -1.626 2.634 14.865) 15.184 6.962 ( 1.626 2.634 14.865) 15.184 8.104 ( -10.613 -3.814 -1.117) 11.333 8.104 ( 10.613 -3.814 -1.117) 11.333 8.282 ( -3.506 -5.552 2.277) 6.950 8.282 ( 3.506 -5.552 2.277) 6.950 9.824 ( -5.814 -13.327 -8.944) 17.071 9.824 ( 5.814 -13.327 -8.944) 17.071 16.082 ( -1.130 4.996 -1.707) 5.399 16.082 ( 1.130 4.996 -1.707) 5.399 ======================= Grid point 428 (84/140) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.942 ( -0.000 -0.000 4.191) 4.191 3.942 ( 0.000 0.000 4.191) 4.191 3.982 ( -0.000 -0.000 16.654) 16.654 3.982 ( 0.000 0.000 16.654) 16.654 4.079 ( 0.000 0.000 1.449) 1.449 4.079 ( 0.000 0.000 1.449) 1.449 6.451 ( 0.000 0.000 -8.501) 8.501 6.451 ( 0.000 0.000 -8.501) 8.501 6.993 ( 0.000 0.000 13.211) 13.211 6.993 ( 0.000 0.000 13.211) 13.211 8.017 ( 0.000 0.000 -3.223) 3.223 8.017 ( 0.000 0.000 -3.223) 3.223 8.277 ( 0.000 0.000 4.046) 4.046 8.277 ( 0.000 0.000 4.046) 4.046 9.675 ( 0.000 0.000 -9.335) 9.335 9.675 ( 0.000 0.000 -9.335) 9.335 16.134 ( 0.000 0.000 -1.461) 1.461 16.134 ( 0.000 0.000 -1.461) 1.461 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -0.000 0.000 19.334) 19.334 1.390 ( 0.000 0.000 19.334) 19.334 3.036 ( 0.000 0.000 43.895) 43.895 3.301 ( 0.000 0.000 -11.940) 11.940 3.301 ( -0.000 0.000 -11.940) 11.940 4.849 ( 0.000 0.000 1.086) 1.086 4.849 ( -0.000 0.000 1.086) 1.086 5.908 ( 0.000 0.000 -24.125) 24.125 6.627 ( -0.000 -0.000 36.998) 36.998 7.541 ( -0.000 0.000 -4.063) 4.063 7.541 ( 0.000 0.000 -4.063) 4.063 9.061 ( -0.000 -0.000 3.454) 3.454 9.061 ( -0.000 0.000 3.454) 3.454 9.923 ( 0.000 0.000 -18.872) 18.872 11.422 ( 0.000 -0.000 1.275) 1.275 12.934 ( 0.000 0.000 0.128) 0.128 12.934 ( 0.000 0.000 0.128) 0.128 16.183 ( 0.000 0.000 -0.080) 0.080 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 13.023 0.000 16.683) 21.164 1.647 ( 20.963 0.000 17.307) 27.184 2.949 ( -2.942 0.000 27.513) 27.670 3.314 ( 1.088 0.000 -11.218) 11.271 3.511 ( 16.164 0.000 -1.683) 16.251 4.896 ( 4.646 0.000 0.857) 4.724 4.995 ( 12.469 0.000 1.565) 12.567 5.916 ( 0.595 0.000 -21.968) 21.976 6.659 ( 3.366 0.000 35.969) 36.126 7.516 ( -2.550 0.000 -3.846) 4.615 7.596 ( 4.591 0.000 -2.772) 5.363 8.641 ( -29.942 0.000 12.578) 32.477 9.123 ( 6.102 0.000 3.223) 6.901 9.925 ( -0.190 0.000 -19.066) 19.067 12.041 ( 44.492 0.000 -9.692) 45.535 12.876 ( -5.606 0.000 0.138) 5.608 12.949 ( 2.909 0.000 -3.020) 4.193 16.001 ( -16.128 0.000 1.301) 16.180 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 18.275 0.000 11.741) 21.722 2.067 ( 16.448 0.000 18.478) 24.738 3.028 ( 11.124 0.000 8.770) 14.166 3.336 ( 0.805 0.000 -9.338) 9.372 3.907 ( 21.763 0.000 0.299) 21.765 5.043 ( 9.532 0.000 0.295) 9.537 5.283 ( 13.727 0.000 1.322) 13.791 5.925 ( 0.630 0.000 -12.446) 12.462 6.777 ( 8.007 0.000 31.293) 32.301 7.430 ( -5.897 0.000 -3.284) 6.750 7.690 ( 3.601 0.000 -0.194) 3.606 8.067 ( -24.174 0.000 17.100) 29.611 9.315 ( 12.572 0.000 2.631) 12.844 9.931 ( 1.358 0.000 -18.568) 18.617 12.567 ( -0.013 0.000 2.177) 2.177 12.704 ( -10.993 0.000 0.167) 10.994 13.311 ( 33.477 0.000 -23.480) 40.890 15.608 ( -19.737 0.000 3.124) 19.983 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 17.737 0.000 7.352) 19.200 2.314 ( 9.222 0.000 16.824) 19.186 3.314 ( 12.627 0.000 -8.906) 15.452 3.337 ( -0.881 0.000 -6.979) 7.034 4.390 ( 24.539 0.000 2.614) 24.678 5.288 ( 14.048 0.000 -0.296) 14.051 5.501 ( 6.617 0.000 -1.106) 6.708 5.991 ( 6.982 0.000 2.529) 7.426 6.966 ( 9.246 0.000 25.323) 26.958 7.269 ( -9.745 0.000 -2.609) 10.089 7.657 ( -15.439 0.000 14.850) 21.422 7.723 ( -0.596 0.000 2.733) 2.797 9.639 ( 18.593 0.000 1.929) 18.692 10.005 ( 6.265 0.000 -16.499) 17.648 12.350 ( -17.253 0.000 3.312) 17.568 12.425 ( -15.930 0.000 0.218) 15.932 13.950 ( 25.187 0.000 -22.303) 33.642 15.248 ( -14.571 0.000 3.562) 15.000 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 10.039 0.000 8.256) 12.998 2.588 ( 14.798 0.000 3.951) 15.316 3.295 ( -3.184 0.000 -4.721) 5.694 3.438 ( -1.306 0.000 -17.851) 17.898 4.892 ( 23.148 0.000 4.297) 23.543 5.588 ( 2.981 0.000 2.379) 3.814 5.613 ( 17.200 0.000 -0.707) 17.214 6.201 ( 12.103 0.000 8.459) 14.766 7.029 ( -13.366 0.000 -2.015) 13.517 7.086 ( -0.111 0.000 20.341) 20.342 7.449 ( -3.263 0.000 12.438) 12.859 7.678 ( -3.298 0.000 4.621) 5.678 10.072 ( 22.990 0.000 1.329) 23.028 10.200 ( 12.757 0.000 -12.620) 17.944 11.922 ( -23.158 0.000 1.667) 23.218 12.051 ( -20.162 0.000 0.298) 20.164 14.344 ( 13.863 0.000 -15.732) 20.968 15.003 ( -9.578 0.000 2.395) 9.872 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 12.671 0.000 -2.071) 12.839 2.858 ( 11.404 0.000 1.338) 11.482 3.204 ( -5.649 0.000 -2.709) 6.265 3.292 ( -11.409 0.000 -17.592) 20.968 5.308 ( 16.440 0.000 4.245) 16.979 5.625 ( -0.050 0.000 4.750) 4.750 5.985 ( 18.513 0.000 -0.978) 18.539 6.457 ( 12.490 0.000 9.240) 15.536 6.722 ( -16.261 0.000 -1.563) 16.335 6.955 ( -10.356 0.000 13.758) 17.220 7.487 ( 4.039 0.000 12.519) 13.155 7.611 ( -2.774 0.000 8.094) 8.556 10.526 ( 18.498 0.000 -7.846) 20.093 10.573 ( 25.178 0.000 0.896) 25.194 11.430 ( -23.964 0.000 -0.437) 23.968 11.600 ( -23.376 0.000 0.419) 23.379 14.560 ( 7.868 0.000 -9.543) 12.368 14.835 ( -7.107 0.000 -0.418) 7.119 ======================= Grid point 513 (91/140) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( -14.019 0.000 -11.349) 18.037 3.020 ( 14.019 0.000 -11.349) 18.037 3.061 ( -8.328 0.000 -0.781) 8.364 3.061 ( 8.328 0.000 -0.781) 8.364 5.555 ( -7.410 0.000 4.317) 8.576 5.555 ( 7.410 0.000 4.317) 8.576 6.365 ( -18.090 0.000 -1.234) 18.132 6.365 ( 18.090 0.000 -1.234) 18.132 6.714 ( -12.333 0.000 10.449) 16.165 6.714 ( 12.333 0.000 10.449) 16.165 7.559 ( -2.716 0.000 11.093) 11.421 7.559 ( 2.716 0.000 11.093) 11.421 10.950 ( -22.223 0.000 -3.515) 22.499 10.950 ( 22.223 0.000 -3.515) 22.499 11.096 ( -25.190 0.000 0.606) 25.197 11.096 ( 25.190 0.000 0.606) 25.197 14.700 ( -6.259 0.000 -4.472) 7.693 14.700 ( 6.259 0.000 -4.472) 7.693 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 11.177 11.177 17.686) 23.720 1.858 ( 16.546 16.546 14.544) 27.551 2.883 ( -2.077 -2.077 16.209) 16.473 3.463 ( 7.378 7.378 -12.754) 16.479 3.587 ( 10.806 10.806 6.438) 16.583 4.822 ( -0.837 -0.837 1.821) 2.172 5.213 ( 13.916 13.916 -0.026) 19.681 5.942 ( 2.370 2.370 -20.189) 20.466 6.681 ( 2.438 2.438 35.636) 35.802 7.441 ( -5.240 -5.240 -2.940) 7.972 7.680 ( 5.455 5.455 -2.244) 8.034 8.523 ( -15.945 -15.945 16.006) 27.653 8.955 ( -4.408 -4.408 3.770) 7.285 9.937 ( 0.181 0.181 -19.864) 19.865 12.447 ( 27.671 27.671 -8.373) 40.019 12.705 ( -11.027 -11.027 0.207) 15.595 13.109 ( 13.003 13.003 -9.825) 20.849 15.854 ( -13.058 -13.058 1.936) 18.568 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 17.443 8.493 15.057) 24.558 2.179 ( 12.378 8.573 16.151) 22.081 2.963 ( 9.760 -0.730 -0.495) 9.800 3.564 ( 4.632 15.936 -7.741) 18.312 3.932 ( 19.603 3.372 4.422) 20.376 4.895 ( 7.713 -7.054 2.341) 10.711 5.476 ( 10.028 10.686 -3.514) 15.070 6.014 ( 5.166 8.949 -10.158) 14.490 6.776 ( 6.991 0.238 32.041) 32.796 7.303 ( -8.384 -9.863 -2.107) 13.116 7.775 ( 2.856 5.199 0.897) 5.999 8.088 ( -20.837 1.823 16.049) 26.365 9.055 ( 11.150 -19.520 3.647) 22.774 9.938 ( 0.675 -0.433 -19.372) 19.388 12.421 ( -15.599 -15.306 0.685) 21.865 12.721 ( -2.270 2.823 3.295) 4.896 13.614 ( 31.475 24.994 -24.527) 47.085 15.539 ( -15.532 -5.941 2.701) 16.847 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 12.259 4.757 14.882) 19.859 2.412 ( 13.581 7.471 9.711) 18.290 3.173 ( 7.427 -1.084 -9.536) 12.136 3.673 ( 5.304 19.260 -8.504) 21.712 4.356 ( 21.142 -2.550 3.168) 21.529 5.126 ( 14.101 -8.338 3.240) 16.699 5.597 ( 2.548 3.870 -4.275) 6.305 6.183 ( 10.995 16.531 2.502) 20.011 6.953 ( 9.119 -1.074 25.903) 27.482 7.088 ( -12.366 -14.315 -1.317) 18.963 7.681 ( -12.096 0.734 15.990) 20.063 7.843 ( -2.447 9.904 0.316) 10.206 9.362 ( 18.063 -22.770 2.486) 29.171 9.993 ( 5.252 -2.138 -16.914) 17.839 12.055 ( -19.697 -20.468 0.639) 28.413 12.506 ( -16.839 -0.112 3.390) 17.178 14.189 ( 22.572 20.373 -21.070) 36.993 15.264 ( -10.711 1.770 2.721) 11.192 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 9.195 1.397 8.819) 12.817 2.731 ( 15.133 9.921 4.232) 18.584 3.236 ( -0.563 1.231 -8.881) 8.984 3.719 ( -2.143 19.794 -13.000) 23.778 4.790 ( 20.523 -9.639 2.236) 22.783 5.443 ( 15.026 -6.470 4.310) 16.918 5.645 ( 3.524 0.363 1.357) 3.794 6.435 ( 12.705 17.851 6.312) 22.802 6.791 ( -15.570 -17.268 0.366) 23.254 7.112 ( 4.182 -0.049 20.318) 20.744 7.500 ( -4.110 2.622 13.005) 13.889 7.779 ( -4.305 8.911 1.404) 9.996 9.782 ( 22.203 -24.459 1.328) 33.061 10.171 ( 12.092 -4.094 -12.782) 18.065 11.622 ( -21.829 -22.747 0.076) 31.527 12.073 ( -24.226 -3.530 2.082) 24.570 14.546 ( 12.677 17.523 -14.605) 26.097 15.089 ( -6.704 7.891 1.680) 10.489 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 10.380 -0.083 0.893) 10.419 2.972 ( 5.258 3.978 -0.758) 6.637 3.213 ( 1.712 10.752 -6.563) 12.712 3.590 ( -9.335 20.338 -11.242) 25.043 5.188 ( 17.557 -11.998 1.633) 21.327 5.598 ( -0.422 -2.421 3.927) 4.633 5.838 ( 14.072 -7.781 3.432) 16.442 6.455 ( -16.174 -17.933 1.702) 24.209 6.696 ( 11.946 16.239 7.528) 21.520 7.091 ( -5.416 6.387 14.667) 16.889 7.512 ( 3.607 1.921 11.403) 12.113 7.680 ( -4.712 6.817 4.655) 9.505 10.258 ( 23.205 -24.915 -0.009) 34.048 10.496 ( 19.549 -6.444 -7.341) 21.854 11.169 ( -21.765 -22.779 -0.863) 31.518 11.536 ( -27.199 -7.390 0.592) 28.191 14.743 ( 7.113 16.064 -8.807) 19.652 14.969 ( -5.218 12.049 -0.684) 13.148 ======================= Grid point 526 (97/140) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( -8.758 -1.685 -3.928) 9.745 2.899 ( 8.758 -1.685 -3.928) 9.745 3.374 ( -10.764 19.711 -6.217) 23.303 3.374 ( 10.764 19.711 -6.217) 23.303 5.485 ( -10.419 -7.439 2.224) 12.994 5.485 ( 10.419 -7.439 2.224) 12.994 6.134 ( -14.696 -13.994 2.904) 20.499 6.134 ( 14.696 -13.994 2.904) 20.499 6.926 ( -10.013 12.763 10.060) 19.088 6.926 ( 10.013 12.763 10.060) 19.088 7.593 ( -3.928 3.513 8.826) 10.279 7.593 ( 3.928 3.513 8.826) 10.279 10.718 ( -21.126 -23.112 -1.285) 31.339 10.718 ( 21.126 -23.112 -1.285) 31.339 10.980 ( -25.532 -8.910 -2.107) 27.124 10.980 ( 25.532 -8.910 -2.107) 27.124 14.864 ( -5.169 14.582 -4.205) 16.032 14.864 ( 5.169 14.582 -4.205) 16.032 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 15.479 15.479 15.983) 27.104 2.333 ( 6.113 6.113 14.762) 17.107 3.071 ( 9.764 9.764 -9.395) 16.701 3.827 ( 8.680 8.680 -13.559) 18.290 4.121 ( 14.594 14.594 12.668) 24.217 4.846 ( 3.035 3.035 2.095) 4.776 5.619 ( 3.299 3.299 -8.043) 9.298 6.275 ( 14.745 14.745 -4.001) 21.233 6.808 ( 3.398 3.398 31.848) 32.208 7.060 ( -13.560 -13.560 -1.004) 19.202 7.822 ( -1.947 -1.947 8.156) 8.608 8.105 ( -1.402 -1.402 9.939) 10.135 8.754 ( -5.186 -5.186 2.536) 7.761 9.914 ( -1.177 -1.177 -18.952) 19.025 12.034 ( -21.262 -21.262 0.419) 30.073 12.679 ( -8.321 -8.321 4.852) 12.729 14.181 ( 26.995 26.995 -22.873) 44.504 15.409 ( -5.577 -5.577 1.816) 8.093 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 6.215 7.774 12.017) 15.603 2.591 ( 18.244 10.759 12.010) 24.348 3.267 ( 7.605 8.634 -10.616) 15.655 4.001 ( 8.784 7.903 -12.545) 17.233 4.396 ( 10.132 10.833 7.962) 16.834 5.037 ( 14.970 -0.021 2.505) 15.178 5.644 ( 0.013 1.250 -4.498) 4.669 6.567 ( 12.916 18.828 2.906) 23.016 6.740 ( -16.549 -18.839 -0.552) 25.082 6.935 ( 7.904 -0.286 26.700) 27.847 7.692 ( -8.623 0.347 13.661) 16.159 8.054 ( -2.736 9.731 1.439) 10.210 8.853 ( 12.166 -23.609 2.109) 26.643 9.923 ( 2.777 -3.900 -16.512) 17.192 11.562 ( -24.066 -26.582 0.419) 35.860 12.377 ( -20.300 -12.517 3.747) 24.141 14.661 ( 18.942 23.000 -17.541) 34.576 15.329 ( -2.261 4.549 1.099) 5.198 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 650 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 8.438 7.272 6.501) 12.897 2.941 ( 13.723 10.668 8.157) 19.201 3.381 ( 4.778 11.181 -7.939) 14.522 4.137 ( 2.075 16.512 -12.621) 20.886 4.573 ( 9.591 -6.622 2.957) 12.025 5.390 ( 16.967 0.908 3.913) 17.436 5.645 ( -0.027 -0.084 0.888) 0.893 6.383 ( -17.048 -21.612 0.457) 27.530 6.809 ( 10.525 16.549 8.425) 21.345 7.103 ( 6.923 -0.182 20.850) 21.970 7.554 ( -3.415 3.359 10.967) 11.968 7.981 ( -4.643 9.559 -0.082) 10.627 9.181 ( 18.804 -31.138 1.379) 36.401 10.046 ( 9.318 -7.367 -12.901) 17.537 11.058 ( -24.343 -30.857 -0.064) 39.303 11.877 ( -27.200 -15.070 1.833) 31.150 14.966 ( 11.009 21.120 -11.804) 26.582 15.301 ( -0.979 11.762 0.292) 11.807 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 9.717 7.634 1.834) 12.492 3.072 ( -1.163 7.664 1.082) 7.827 3.549 ( 11.921 18.240 -3.077) 22.006 4.052 ( -9.072 23.030 -8.510) 26.174 4.851 ( 16.756 -18.674 0.150) 25.090 5.525 ( -8.787 -5.962 0.453) 10.628 5.735 ( 11.243 -2.563 3.652) 12.096 6.089 ( -10.217 -15.263 3.355) 18.671 7.002 ( 8.059 11.828 11.841) 18.576 7.177 ( 0.190 2.640 17.797) 17.993 7.576 ( 4.981 5.101 6.988) 9.983 7.861 ( -6.808 9.482 0.813) 11.701 9.610 ( 22.301 -35.193 0.566) 41.667 10.306 ( 14.925 -12.409 -8.117) 21.038 10.574 ( -21.638 -32.643 -1.236) 39.183 11.292 ( -28.517 -15.897 -0.657) 32.655 15.136 ( 5.915 20.180 -7.088) 22.191 15.275 ( -1.660 16.289 -1.183) 16.416 ======================= Grid point 539 (102/140) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -8.116 7.526 -0.694) 11.090 2.962 ( 8.116 7.526 -0.694) 11.090 3.816 ( -12.895 21.916 -3.950) 25.734 3.816 ( 12.895 21.916 -3.950) 25.734 5.222 ( -18.012 -17.580 -0.954) 25.187 5.222 ( 18.012 -17.580 -0.954) 25.187 5.928 ( -7.377 -5.334 4.246) 10.045 5.928 ( 7.377 -5.334 4.246) 10.045 7.132 ( -4.324 6.759 14.951) 16.968 7.132 ( 4.324 6.759 14.951) 16.968 7.712 ( -7.329 7.832 3.462) 11.271 7.712 ( 7.329 7.832 3.462) 11.271 10.081 ( -22.792 -36.027 -0.164) 42.631 10.081 ( 22.792 -36.027 -0.164) 42.631 10.742 ( -23.761 -14.211 -4.475) 28.046 10.742 ( 23.761 -14.211 -4.475) 28.046 15.227 ( -3.195 18.879 -3.594) 19.482 15.227 ( 3.195 18.879 -3.594) 19.482 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 8.036 8.036 5.686) 12.707 2.879 ( 16.384 16.384 15.298) 27.764 3.451 ( 7.990 7.990 -8.704) 14.263 4.063 ( 2.508 2.508 -8.461) 9.175 4.695 ( 11.091 11.091 5.699) 16.689 5.136 ( 10.594 10.594 -2.902) 15.261 5.667 ( 1.472 1.472 -1.372) 2.494 6.320 ( -21.307 -21.307 -0.352) 30.134 6.918 ( 13.737 13.737 5.178) 20.105 6.959 ( 3.510 3.510 26.694) 27.152 7.686 ( -1.186 -1.186 9.640) 9.784 8.210 ( 3.161 3.161 2.806) 5.278 8.495 ( -7.572 -7.572 0.151) 10.709 9.864 ( -1.266 -1.266 -14.867) 14.974 10.982 ( -29.083 -29.083 0.479) 41.132 12.006 ( -22.657 -22.657 2.277) 32.123 15.081 ( 17.119 17.119 -12.739) 27.357 15.439 ( 5.625 5.625 -0.148) 7.956 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 10.108 11.426 3.302) 15.608 3.201 ( 12.186 14.799 12.305) 22.780 3.607 ( 8.932 9.198 -4.566) 13.610 4.173 ( 8.511 -6.312 -5.627) 11.997 4.738 ( -5.364 14.684 1.076) 15.670 5.447 ( 16.321 3.749 -2.516) 16.934 5.660 ( -7.741 1.250 0.141) 7.843 5.931 ( -10.625 -19.963 0.607) 22.622 7.039 ( 5.165 4.299 21.099) 22.143 7.153 ( 7.410 6.142 13.875) 16.886 7.664 ( 0.365 7.539 4.298) 8.685 8.149 ( -5.204 6.429 -0.009) 8.271 8.587 ( 11.852 -24.546 1.479) 27.297 9.886 ( 3.499 -7.870 -12.216) 14.947 10.389 ( -27.484 -32.794 -0.354) 42.790 11.476 ( -27.867 -23.161 0.055) 36.235 15.364 ( 10.468 16.763 -8.254) 21.417 15.543 ( 4.105 11.117 -0.917) 11.886 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 10.537 13.513 2.029) 17.255 3.301 ( -1.655 14.250 4.551) 15.050 3.879 ( 16.338 12.245 2.021) 20.517 4.403 ( 10.443 -3.526 -5.601) 12.364 4.558 ( -7.743 4.299 3.472) 9.512 5.274 ( -22.485 -17.876 -0.885) 28.739 5.746 ( 10.983 3.724 -2.072) 11.781 5.912 ( 1.759 -1.589 1.147) 2.633 7.147 ( 4.795 2.745 18.796) 19.591 7.233 ( 1.027 3.013 17.252) 17.544 7.738 ( 6.446 10.064 1.608) 12.059 8.037 ( -6.092 6.988 -0.666) 9.294 8.900 ( 18.023 -31.507 0.870) 36.308 9.792 ( -22.285 -35.497 -0.126) 41.913 10.090 ( 8.508 -14.387 -10.083) 19.520 10.897 ( -27.088 -21.890 -2.719) 34.933 15.524 ( 5.402 16.793 -4.952) 18.322 15.600 ( 1.334 14.498 -1.628) 14.650 ======================= Grid point 552 (106/140) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( -8.044 14.216 1.927) 16.447 3.192 ( 8.044 14.216 1.927) 16.447 4.219 ( -15.741 15.523 1.963) 22.195 4.219 ( 15.741 15.523 1.963) 22.195 4.820 ( -20.573 -19.760 -0.991) 28.543 4.820 ( 20.573 -19.760 -0.991) 28.543 5.898 ( -3.751 2.024 -0.664) 4.314 5.898 ( 3.751 2.024 -0.664) 4.314 7.220 ( -2.130 2.453 17.813) 18.107 7.220 ( 2.130 2.453 17.813) 18.107 7.892 ( -7.728 8.991 0.510) 11.867 7.892 ( 7.728 8.991 0.510) 11.867 9.317 ( -22.061 -36.186 0.036) 42.381 9.317 ( 22.061 -36.186 0.036) 42.381 10.401 ( -20.154 -18.483 -6.439) 28.094 10.401 ( 20.154 -18.483 -6.439) 28.094 15.596 ( -1.746 16.248 -2.836) 16.586 15.596 ( 1.746 16.248 -2.836) 16.586 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.038 ( 13.410 13.410 2.336) 19.107 3.524 ( 14.164 14.164 14.889) 24.958 3.754 ( 6.843 6.843 -2.779) 10.068 4.094 ( -0.128 -0.128 -1.461) 1.472 4.887 ( -1.721 -1.721 4.306) 4.946 5.332 ( -20.815 -20.815 1.406) 29.470 5.657 ( 8.917 8.917 -9.394) 15.725 5.852 ( 6.953 6.953 -1.670) 9.974 7.100 ( 3.291 3.291 21.143) 21.650 7.256 ( 2.794 2.794 16.851) 17.308 7.839 ( 7.992 7.992 -1.532) 11.405 8.171 ( -7.135 -7.135 -0.232) 10.093 8.305 ( 1.481 1.481 2.838) 3.526 9.627 ( -24.531 -24.531 -1.768) 34.737 9.855 ( -10.407 -10.407 -10.690) 18.190 10.951 ( -26.768 -26.768 -2.183) 37.919 15.648 ( 10.802 10.802 -5.071) 16.096 15.740 ( 7.705 7.705 -1.596) 11.012 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( 12.219 16.261 2.837) 20.538 3.639 ( -1.926 17.681 7.041) 19.128 4.014 ( 16.753 0.541 4.998) 17.491 4.190 ( 9.464 -7.590 1.528) 12.228 4.727 ( -12.054 2.774 6.511) 13.978 4.870 ( -21.824 -19.667 2.028) 29.448 5.873 ( 9.308 8.169 -9.433) 15.567 5.983 ( 4.243 6.853 -5.298) 9.645 7.182 ( 4.240 1.607 18.637) 19.181 7.280 ( -0.120 1.387 17.628) 17.683 7.954 ( 4.440 9.655 0.685) 10.649 8.112 ( -0.124 -1.380 -2.418) 2.787 8.409 ( 7.865 -12.665 2.533) 15.122 9.076 ( -24.823 -32.476 -0.036) 40.876 9.812 ( 3.566 -12.289 -11.592) 17.266 10.413 ( -24.177 -24.184 -4.776) 34.528 15.815 ( 5.500 11.216 -3.042) 12.857 15.855 ( 3.382 9.952 -1.779) 10.661 ======================= Grid point 565 (109/140) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.524 ( -8.407 17.328 3.949) 19.661 3.524 ( 8.407 17.328 3.949) 19.661 4.352 ( -10.427 -7.924 5.158) 14.075 4.352 ( 10.427 -7.924 5.158) 14.075 4.510 ( -7.571 -4.568 4.329) 9.845 4.510 ( 7.571 -4.568 4.329) 9.845 6.000 ( -2.732 7.280 -7.835) 11.039 6.000 ( 2.732 7.280 -7.835) 11.039 7.254 ( -2.447 1.192 17.565) 17.774 7.254 ( 2.447 1.192 17.565) 17.774 8.061 ( -4.939 6.807 0.352) 8.417 8.061 ( 4.939 6.807 0.352) 8.417 8.651 ( -15.983 -26.910 -0.130) 31.299 8.651 ( 15.983 -26.910 -0.130) 31.299 10.001 ( -14.892 -19.532 -8.230) 25.904 10.001 ( 14.892 -19.532 -8.230) 25.904 15.880 ( -0.953 11.056 -2.074) 11.289 15.880 ( 0.953 11.056 -2.074) 11.289 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.636 ( 14.611 14.611 4.154) 21.077 3.958 ( 5.204 5.204 9.042) 11.658 4.001 ( 4.732 4.732 0.676) 6.726 4.107 ( 0.972 0.972 6.368) 6.514 4.503 ( -14.765 -14.765 6.339) 21.822 4.659 ( -8.260 -8.260 10.598) 15.772 6.049 ( 7.735 7.735 -12.361) 16.506 6.120 ( 5.000 5.000 -9.945) 12.203 7.227 ( 2.725 2.725 16.895) 17.329 7.295 ( 0.117 0.117 17.008) 17.009 7.976 ( -2.028 -2.028 -1.280) 3.140 8.177 ( 7.185 7.185 -0.038) 10.161 8.343 ( 0.499 0.499 3.338) 3.412 8.488 ( -23.328 -23.328 -0.904) 33.003 9.617 ( -5.461 -5.461 -11.798) 14.102 9.942 ( -20.167 -20.167 -6.906) 29.345 15.988 ( 5.644 5.644 -1.906) 8.206 16.007 ( 4.699 4.699 -1.587) 6.833 ======================= Grid point 578 (111/140) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.875 ( -8.378 15.709 4.931) 18.473 3.875 ( 8.378 15.709 4.931) 18.473 4.126 ( -7.849 -8.814 3.042) 12.188 4.126 ( 7.849 -8.814 3.042) 12.188 4.442 ( -10.468 -5.727 12.514) 17.291 4.442 ( 10.468 -5.727 12.514) 17.291 6.154 ( -1.917 6.440 -12.096) 13.837 6.154 ( 1.917 6.439 -12.096) 13.837 7.279 ( -1.813 1.221 16.413) 16.558 7.279 ( 1.813 1.221 16.413) 16.558 8.077 ( -11.743 -8.249 -1.432) 14.422 8.077 ( 11.743 -8.249 -1.432) 14.422 8.327 ( -2.917 -1.344 1.957) 3.762 8.327 ( 2.917 -1.344 1.957) 3.762 9.637 ( -8.194 -14.299 -9.739) 19.143 9.637 ( 8.194 -14.299 -9.739) 19.143 16.050 ( -0.446 5.431 -1.500) 5.652 16.050 ( 0.446 5.431 -1.500) 5.652 ======================= Grid point 597 (112/140) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.022 ( 0.000 0.000 3.760) 3.760 4.022 ( 0.000 0.000 3.760) 3.760 4.106 ( -0.000 -0.000 1.248) 1.248 4.106 ( 0.000 0.000 1.248) 1.248 4.324 ( 0.000 0.000 17.763) 17.763 4.324 ( 0.000 0.000 17.763) 17.763 6.227 ( 0.000 0.000 -13.218) 13.218 6.227 ( 0.000 0.000 -13.218) 13.218 7.295 ( 0.000 0.000 16.138) 16.138 7.295 ( 0.000 0.000 16.138) 16.138 7.955 ( 0.000 0.000 -2.931) 2.931 7.955 ( 0.000 0.000 -2.931) 2.931 8.353 ( -0.000 -0.000 3.542) 3.542 8.353 ( 0.000 0.000 3.542) 3.542 9.476 ( 0.000 0.000 -10.593) 10.593 9.476 ( 0.000 0.000 -10.593) 10.593 16.106 ( 0.000 0.000 -1.285) 1.285 16.106 ( 0.000 0.000 -1.285) 1.285 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -0.000 0.000 8.534) 8.534 1.673 ( -0.000 0.000 8.534) 8.534 3.112 ( 0.000 0.000 -6.124) 6.124 3.112 ( 0.000 0.000 -6.124) 6.124 3.714 ( -0.000 0.000 22.516) 22.516 4.863 ( -0.000 0.000 0.390) 0.390 4.863 ( 0.000 0.000 0.390) 0.390 5.483 ( -0.000 -0.000 -15.902) 15.902 7.188 ( 0.000 0.000 17.518) 17.518 7.486 ( 0.000 0.000 -1.507) 1.507 7.486 ( -0.000 0.000 -1.507) 1.507 9.107 ( 0.000 0.000 1.269) 1.269 9.107 ( -0.000 -0.000 1.269) 1.269 9.610 ( 0.000 0.000 -10.722) 10.722 11.440 ( -0.000 -0.000 0.493) 0.493 12.936 ( 0.000 0.000 0.051) 0.051 12.936 ( 0.000 0.000 0.051) 0.051 16.182 ( -0.000 0.000 -0.032) 0.032 ======================= Grid point 677 (114/140) ======================= q-point: ( 0.08 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 10.081 0.000 7.600) 12.625 1.911 ( 20.469 0.000 8.335) 22.100 3.085 ( -3.115 0.000 -3.345) 4.571 3.136 ( 2.166 0.000 -5.740) 6.136 3.748 ( 5.972 0.000 14.577) 15.753 4.908 ( 4.368 0.000 0.311) 4.379 5.069 ( 16.650 0.000 5.998) 17.697 5.502 ( 2.386 0.000 -17.708) 17.868 7.207 ( 1.934 0.000 17.181) 17.289 7.463 ( -2.290 0.000 -1.436) 2.703 7.558 ( 6.049 0.000 -1.069) 6.143 8.795 ( -24.206 0.000 3.791) 24.501 9.167 ( 5.825 0.000 1.193) 5.946 9.609 ( -0.103 0.000 -10.775) 10.776 11.933 ( 40.016 0.000 -2.393) 40.088 12.878 ( -5.593 0.000 0.054) 5.593 12.910 ( -2.778 0.000 -1.058) 2.973 16.019 ( -14.595 0.000 0.502) 14.604 ======================= Grid point 678 (115/140) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 14.870 0.000 5.615) 15.895 2.377 ( 21.286 0.000 11.535) 24.211 3.010 ( -2.558 0.000 -5.842) 6.377 3.189 ( 2.548 0.000 -4.742) 5.383 4.010 ( 18.674 0.000 5.858) 19.571 5.047 ( 9.120 0.000 0.110) 9.121 5.369 ( 8.738 0.000 7.263) 11.362 5.654 ( 14.377 0.000 -13.279) 19.571 7.272 ( 4.401 0.000 15.931) 16.528 7.385 ( -5.477 0.000 -1.246) 5.617 7.684 ( 4.969 0.000 -0.238) 4.974 8.284 ( -23.472 0.000 5.380) 24.081 9.351 ( 12.129 0.000 0.990) 12.170 9.627 ( 2.603 0.000 -10.162) 10.490 12.675 ( 6.049 0.000 9.111) 10.937 12.706 ( -10.966 0.000 0.066) 10.966 12.927 ( 25.295 0.000 -16.326) 30.106 15.656 ( -18.615 0.000 1.440) 18.670 ======================= Grid point 679 (116/140) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 14.889 0.000 3.625) 15.324 2.665 ( 5.768 0.000 19.214) 20.061 3.036 ( 4.533 0.000 -18.106) 18.664 3.228 ( 0.963 0.000 -3.490) 3.621 4.468 ( 24.387 0.000 3.195) 24.596 5.283 ( 13.703 0.000 -0.113) 13.704 5.493 ( 5.560 0.000 0.054) 5.561 6.002 ( 16.879 0.000 -0.328) 16.882 7.233 ( -9.318 0.000 -1.005) 9.372 7.383 ( 5.959 0.000 14.256) 15.451 7.722 ( -3.062 0.000 0.344) 3.081 7.869 ( -14.731 0.000 4.070) 15.283 9.665 ( 18.153 0.000 0.739) 18.168 9.743 ( 9.033 0.000 -8.469) 12.382 12.421 ( -19.501 0.000 2.910) 19.717 12.428 ( -15.887 0.000 0.086) 15.887 13.615 ( 29.868 0.000 -10.262) 31.581 15.307 ( -14.670 0.000 1.866) 14.788 ======================= Grid point 680 (117/140) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 385 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 12.589 0.000 1.995) 12.746 2.714 ( 1.268 0.000 12.598) 12.661 3.084 ( -1.339 0.000 -16.907) 16.960 3.222 ( -1.542 0.000 -2.304) 2.773 4.966 ( 22.722 0.000 2.360) 22.844 5.603 ( 16.981 0.000 -0.276) 16.984 5.616 ( 5.676 0.000 0.709) 5.720 6.321 ( 14.093 0.000 3.389) 14.495 7.001 ( -13.018 0.000 -0.785) 13.042 7.420 ( -9.317 0.000 11.856) 15.079 7.574 ( 0.875 0.000 1.799) 2.000 7.749 ( -2.177 0.000 1.603) 2.704 10.007 ( 16.456 0.000 -6.018) 17.522 10.090 ( 22.646 0.000 0.515) 22.652 11.954 ( -24.814 0.000 1.160) 24.841 12.055 ( -20.096 0.000 0.117) 20.096 14.112 ( 18.765 0.000 -6.886) 19.989 15.046 ( -11.106 0.000 1.364) 11.190 ======================= Grid point 681 (118/140) ======================= q-point: ( 0.42 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 3.408 0.000 3.764) 5.078 2.880 ( 9.669 0.000 0.725) 9.696 2.993 ( -6.415 0.000 -11.770) 13.405 3.163 ( -4.178 0.000 -1.273) 4.368 5.370 ( 15.933 0.000 1.803) 16.035 5.687 ( 0.345 0.000 1.592) 1.629 5.971 ( 18.347 0.000 -0.384) 18.351 6.597 ( 12.975 0.000 4.169) 13.629 6.700 ( -16.003 0.000 -0.612) 16.015 7.152 ( -13.859 0.000 5.665) 14.972 7.655 ( 3.754 0.000 5.049) 6.292 7.721 ( -0.667 0.000 2.482) 2.570 10.410 ( 22.133 0.000 -3.477) 22.404 10.585 ( 24.940 0.000 0.350) 24.943 11.427 ( -25.797 0.000 0.025) 25.797 11.606 ( -23.275 0.000 0.165) 23.275 14.420 ( 11.967 0.000 -4.062) 12.637 14.833 ( -9.721 0.000 0.041) 9.722 ======================= Grid point 682 (119/140) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( -6.072 0.000 -4.645) 7.644 2.858 ( 6.072 0.000 -4.645) 7.644 3.050 ( -6.840 0.000 -0.313) 6.847 3.050 ( 6.840 0.000 -0.313) 6.847 5.613 ( -7.594 0.000 1.605) 7.762 5.613 ( 7.594 0.000 1.605) 7.762 6.348 ( -17.900 0.000 -0.484) 17.906 6.348 ( 17.900 0.000 -0.484) 17.906 6.868 ( -13.468 0.000 4.563) 14.220 6.868 ( 13.468 0.000 4.563) 14.220 7.706 ( -1.283 0.000 3.918) 4.123 7.706 ( 1.283 0.000 3.918) 4.123 10.900 ( -24.980 0.000 -1.395) 25.019 10.900 ( 24.980 0.000 -1.395) 25.019 11.104 ( -25.034 0.000 0.238) 25.035 11.104 ( 25.034 0.000 0.238) 25.035 14.636 ( -9.587 0.000 -1.796) 9.754 14.636 ( 9.587 0.000 -1.796) 9.754 ======================= Grid point 690 (120/140) ======================= q-point: ( 0.08 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 10.619 10.619 8.265) 17.141 2.083 ( 16.086 16.086 7.289) 23.889 2.951 ( -6.985 -6.985 -2.506) 10.192 3.262 ( 6.850 6.850 -6.549) 11.693 3.843 ( 8.802 8.802 11.932) 17.243 4.847 ( -0.460 -0.460 0.678) 0.939 5.281 ( 12.588 12.588 8.054) 19.540 5.551 ( 6.487 6.487 -18.753) 20.877 7.221 ( 1.472 1.472 16.909) 17.037 7.401 ( -4.623 -4.623 -1.103) 6.631 7.648 ( 6.469 6.469 -0.930) 9.196 8.724 ( -13.073 -13.073 5.066) 19.169 9.006 ( -4.411 -4.411 1.371) 6.387 9.611 ( -0.050 -0.050 -10.998) 10.998 12.347 ( 33.965 33.965 -2.357) 48.092 12.708 ( -10.975 -10.975 0.080) 15.521 12.986 ( 1.909 1.909 -3.168) 4.163 15.882 ( -12.198 -12.198 0.843) 17.272 ======================= Grid point 691 (121/140) ======================= q-point: ( 0.17 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 14.790 11.283 6.833) 19.818 2.465 ( 16.958 7.821 11.995) 22.195 2.854 ( -0.926 -7.020 -7.882) 10.595 3.398 ( 6.089 12.121 -6.328) 14.968 4.092 ( 14.856 8.326 6.975) 18.403 4.933 ( 8.674 -6.583 1.315) 10.968 5.435 ( 3.937 3.108 -0.872) 5.091 5.832 ( 18.166 15.935 -6.467) 25.015 7.269 ( -1.901 -4.433 8.190) 9.505 7.279 ( -2.306 -4.286 6.778) 8.344 7.775 ( 4.974 6.499 -0.223) 8.188 8.302 ( -22.129 1.447 5.550) 22.861 9.106 ( 10.595 -19.156 1.417) 21.937 9.624 ( 2.103 -0.829 -10.429) 10.671 12.433 ( -15.544 -16.675 0.411) 22.800 12.837 ( -3.514 4.561 7.754) 9.658 13.214 ( 32.534 25.009 -15.477) 43.857 15.584 ( -14.911 -6.159 1.449) 16.198 ======================= Grid point 692 (122/140) ======================= q-point: ( 0.25 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 15.090 11.603 5.022) 19.687 2.641 ( 2.051 -2.294 13.361) 13.710 2.968 ( 8.685 0.985 -11.065) 14.101 3.496 ( 2.957 17.537 -6.735) 19.017 4.439 ( 18.356 -1.466 3.148) 18.681 5.189 ( 15.419 -6.113 2.546) 16.781 5.520 ( 4.879 1.706 -2.884) 5.919 6.204 ( 17.002 16.784 0.249) 23.892 7.068 ( -11.938 -13.484 -0.565) 18.018 7.373 ( 5.640 -0.875 14.028) 15.145 7.830 ( 0.139 5.181 0.640) 5.222 7.893 ( -16.770 5.015 3.761) 17.903 9.397 ( 17.195 -22.213 0.955) 28.107 9.726 ( 8.239 -2.497 -8.620) 12.182 12.066 ( -19.919 -21.261 0.368) 29.136 12.573 ( -18.821 0.814 2.621) 19.020 13.869 ( 27.444 21.958 -9.804) 36.489 15.314 ( -10.945 1.006 1.671) 11.117 ======================= Grid point 693 (123/140) ======================= q-point: ( 0.33 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 2.080 -2.112 7.584) 8.143 2.794 ( 12.313 11.757 1.853) 17.125 3.072 ( 1.297 4.013 -6.767) 7.973 3.509 ( -1.775 20.453 -6.768) 21.617 4.832 ( 19.277 -11.328 1.358) 22.400 5.529 ( 15.947 -3.838 3.930) 16.866 5.633 ( 5.866 0.131 -1.951) 6.184 6.527 ( 14.426 16.822 2.655) 22.319 6.789 ( -14.778 -16.771 -0.178) 22.354 7.467 ( 0.158 1.027 14.503) 14.540 7.624 ( -6.485 3.779 -0.629) 7.532 7.802 ( -2.622 5.912 0.815) 6.519 9.798 ( 21.238 -23.584 0.314) 31.739 9.977 ( 16.181 -5.125 -5.899) 17.970 11.624 ( -22.400 -23.383 0.123) 32.382 12.108 ( -25.470 -2.895 1.165) 25.660 14.328 ( 17.400 18.868 -6.476) 26.470 15.123 ( -8.067 7.181 1.150) 10.861 ======================= Grid point 694 (124/140) ======================= q-point: ( 0.42 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 4.324 -0.185 2.140) 4.828 2.935 ( -1.479 3.949 -2.627) 4.968 3.121 ( 7.001 14.908 -2.280) 16.627 3.431 ( -5.484 20.603 -4.508) 21.792 5.214 ( 17.265 -14.179 0.808) 22.356 5.653 ( -1.754 -3.327 1.555) 4.070 5.881 ( 14.730 -5.553 1.033) 15.776 6.475 ( -15.239 -16.585 0.464) 22.528 6.810 ( 13.154 16.469 3.471) 21.361 7.311 ( -10.738 10.207 6.676) 16.250 7.652 ( 3.773 -0.363 3.454) 5.128 7.750 ( -2.066 3.254 2.018) 4.350 10.246 ( 21.713 -21.460 -0.848) 30.540 10.398 ( 24.404 -10.364 -2.450) 26.626 11.157 ( -22.580 -23.048 -0.318) 32.267 11.546 ( -28.474 -7.620 0.355) 29.478 14.613 ( 10.946 16.939 -3.780) 20.519 14.965 ( -7.504 11.805 -0.036) 13.988 ======================= Grid point 695 (125/140) ======================= q-point: (-0.50 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( -5.849 1.553 -1.964) 6.362 2.837 ( 5.849 1.553 -1.964) 6.362 3.291 ( -7.931 19.060 -2.209) 20.762 3.291 ( 7.931 19.060 -2.209) 20.762 5.516 ( -11.230 -9.792 0.871) 14.925 5.516 ( 11.230 -9.792 0.871) 14.925 6.173 ( -14.021 -11.370 1.027) 18.081 6.173 ( 14.021 -11.370 1.027) 18.081 7.073 ( -12.253 14.560 4.327) 19.516 7.073 ( 12.253 14.560 4.327) 19.516 7.712 ( -2.052 0.727 3.227) 3.893 7.712 ( 2.052 0.727 3.227) 3.893 10.696 ( -21.919 -21.382 -0.715) 30.629 10.696 ( 21.919 -21.382 -0.715) 30.629 10.953 ( -28.383 -11.313 -0.666) 30.562 10.953 ( 28.383 -11.313 -0.666) 30.562 14.805 ( -8.173 14.923 -1.682) 17.097 14.805 ( 8.173 14.923 -1.682) 17.097 ======================= Grid point 704 (126/140) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 15.228 15.228 8.050) 22.992 2.590 ( 1.430 1.430 11.679) 11.853 2.867 ( 9.766 9.766 -10.740) 17.496 3.612 ( 8.967 8.967 -7.081) 14.524 4.334 ( 12.859 12.859 7.172) 19.549 4.873 ( 2.480 2.480 0.758) 3.588 5.491 ( 2.870 2.870 -4.272) 5.893 6.215 ( 19.485 19.485 -1.777) 27.612 7.042 ( -13.257 -13.257 -0.376) 18.752 7.293 ( 1.774 1.774 14.970) 15.179 7.884 ( 2.963 2.963 0.763) 4.259 8.281 ( -6.446 -6.446 5.576) 10.685 8.786 ( -6.066 -6.066 0.742) 8.610 9.610 ( 0.194 0.194 -9.991) 9.995 12.040 ( -21.188 -21.188 0.157) 29.965 12.781 ( -9.969 -9.969 4.270) 14.731 13.825 ( 30.560 30.560 -11.405) 44.699 15.449 ( -5.850 -5.850 1.445) 8.398 ======================= Grid point 705 (127/140) ======================= q-point: ( 0.25 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 1.602 0.220 5.258) 5.501 2.791 ( 16.102 15.515 6.920) 23.406 3.102 ( 10.063 10.518 -5.400) 15.526 3.794 ( 8.678 9.073 -7.041) 14.395 4.512 ( 4.524 10.755 3.361) 12.143 5.088 ( 17.024 -3.382 2.064) 17.479 5.564 ( 4.177 2.922 -2.831) 5.831 6.597 ( 17.036 19.860 0.683) 26.175 6.732 ( -16.493 -18.621 -0.248) 24.876 7.355 ( 4.226 -0.655 13.398) 14.064 7.851 ( -6.861 -0.730 3.304) 7.650 8.089 ( -7.645 10.478 1.511) 13.058 8.883 ( 11.960 -24.657 0.829) 27.417 9.662 ( 5.430 -3.008 -8.429) 10.468 11.568 ( -24.210 -26.532 0.163) 35.918 12.442 ( -22.083 -13.399 2.287) 25.931 14.390 ( 23.395 26.012 -8.261) 35.947 15.362 ( -2.732 3.759 1.283) 4.820 ======================= Grid point 706 (128/140) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 650 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 4.912 3.665 2.538) 6.633 3.073 ( 8.220 13.781 4.404) 16.640 3.270 ( 8.758 14.350 -2.948) 17.068 3.934 ( 3.555 17.102 -6.704) 18.710 4.615 ( 7.623 -5.486 1.194) 9.467 5.465 ( 17.378 -2.667 2.944) 17.826 5.637 ( 1.577 0.673 -1.043) 2.007 6.388 ( -15.770 -21.385 0.112) 26.572 6.913 ( 13.601 19.169 2.717) 23.660 7.456 ( 4.759 -1.381 12.645) 13.581 7.679 ( -7.102 1.770 1.723) 7.519 7.975 ( -4.986 9.298 -0.368) 10.557 9.201 ( 18.201 -31.180 0.578) 36.109 9.847 ( 12.605 -7.258 -6.236) 15.826 11.057 ( -24.868 -30.812 -0.043) 39.595 11.908 ( -28.847 -15.986 1.015) 32.996 14.784 ( 15.043 23.226 -5.449) 28.204 15.319 ( -1.993 11.049 0.764) 11.254 ======================= Grid point 707 (129/140) ======================= q-point: ( 0.42 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 7.196 7.321 0.797) 10.296 3.086 ( -4.421 10.624 0.371) 11.513 3.514 ( 12.773 21.280 -0.632) 24.827 3.914 ( -5.065 24.557 -4.500) 25.475 4.860 ( 15.500 -18.120 0.414) 23.849 5.534 ( -11.206 -8.978 0.329) 14.362 5.786 ( 12.195 -3.840 1.389) 12.860 6.134 ( -8.382 -14.588 1.200) 16.868 7.164 ( 10.747 16.374 4.528) 20.103 7.471 ( -3.881 4.720 10.824) 12.430 7.648 ( 3.898 0.540 0.016) 3.936 7.863 ( -5.692 7.287 -0.269) 9.251 9.617 ( 21.669 -35.063 0.165) 41.219 10.184 ( 19.980 -11.922 -3.680) 23.556 10.556 ( -23.483 -33.725 -0.517) 41.099 11.285 ( -30.662 -17.198 -0.128) 35.156 15.029 ( 9.079 21.421 -3.159) 23.479 15.266 ( -3.314 16.091 -0.145) 16.430 ======================= Grid point 708 (130/140) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( -7.473 9.716 -0.119) 12.258 2.955 ( 7.473 9.716 -0.119) 12.258 3.753 ( -10.036 24.360 -1.994) 26.422 3.753 ( 10.036 24.360 -1.994) 26.422 5.214 ( -17.734 -18.452 -0.062) 25.592 5.214 ( 17.734 -18.452 -0.062) 25.592 5.986 ( -7.569 -6.505 1.589) 10.106 5.986 ( 7.569 -6.505 1.589) 10.106 7.352 ( -7.427 11.146 6.737) 14.992 7.352 ( 7.427 11.146 6.737) 14.992 7.749 ( -5.285 3.418 0.568) 6.319 7.749 ( 5.285 3.418 0.568) 6.319 10.077 ( -22.624 -35.669 -0.128) 42.239 10.077 ( 22.624 -35.669 -0.128) 42.239 10.678 ( -27.224 -15.711 -1.835) 31.485 10.678 ( 27.224 -15.711 -1.835) 31.485 15.176 ( -5.534 19.366 -1.429) 20.192 15.176 ( 5.534 19.366 -1.429) 20.192 ======================= Grid point 718 (131/140) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 5.421 5.421 1.896) 7.897 3.124 ( 16.415 16.415 8.216) 24.625 3.330 ( 10.248 10.248 -3.414) 14.889 3.911 ( 4.945 4.945 -5.711) 9.028 4.780 ( 7.783 7.783 2.559) 11.300 5.098 ( 8.316 8.316 -1.018) 11.805 5.644 ( 4.487 4.487 -0.795) 6.396 6.315 ( -21.263 -21.263 -0.147) 30.070 6.987 ( 17.286 17.286 1.887) 24.519 7.359 ( 1.394 1.394 12.247) 12.404 7.806 ( -3.896 -3.896 2.886) 6.219 8.261 ( 2.514 2.514 1.850) 4.009 8.495 ( -7.969 -7.969 -0.092) 11.270 9.628 ( 0.322 0.322 -7.599) 7.613 10.988 ( -29.227 -29.227 0.156) 41.333 12.045 ( -24.248 -24.248 1.286) 34.315 14.878 ( 20.541 20.541 -6.189) 29.701 15.458 ( 5.001 5.001 0.899) 7.130 ======================= Grid point 719 (132/140) ======================= q-point: ( 0.33 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( 9.181 10.130 0.967) 13.705 3.378 ( 4.656 16.362 4.454) 17.585 3.571 ( 15.932 12.542 0.889) 20.295 4.061 ( 10.050 -2.057 -4.570) 11.231 4.752 ( -6.476 14.832 0.315) 16.188 5.417 ( 17.326 -1.324 -0.695) 17.390 5.662 ( -9.480 0.134 0.048) 9.481 5.940 ( -8.660 -19.866 0.223) 21.673 7.281 ( 10.161 15.479 5.454) 19.303 7.431 ( 6.145 -0.224 10.635) 12.285 7.707 ( -4.399 1.047 0.328) 4.534 8.148 ( -7.046 6.872 -0.087) 9.842 8.610 ( 11.972 -24.022 0.721) 26.849 9.695 ( 6.463 -6.959 -6.116) 11.296 10.384 ( -28.726 -33.622 -0.157) 44.223 11.479 ( -29.644 -24.714 0.186) 38.595 15.229 ( 13.481 19.071 -4.138) 23.719 15.549 ( 3.395 10.600 0.448) 11.140 ======================= Grid point 720 (133/140) ======================= q-point: ( 0.42 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 10.256 13.884 0.778) 17.278 3.364 ( -4.513 15.944 1.686) 16.656 3.926 ( 16.877 16.885 2.107) 23.966 4.303 ( 10.427 3.680 -3.669) 11.650 4.604 ( -4.608 2.210 1.225) 5.256 5.262 ( -22.844 -16.678 -0.301) 28.286 5.722 ( 11.637 -1.976 -0.539) 11.816 5.928 ( 0.916 -5.040 0.482) 5.145 7.420 ( 4.803 6.276 8.290) 11.453 7.531 ( 0.446 2.555 12.341) 12.611 7.713 ( 6.359 6.992 -4.457) 10.449 8.016 ( -6.294 6.577 -1.035) 9.162 8.911 ( 17.161 -31.125 0.253) 35.544 9.804 ( -22.195 -34.924 1.432) 41.404 9.923 ( 10.890 -15.883 -6.146) 20.215 10.860 ( -29.386 -23.440 -1.037) 37.604 15.444 ( 7.704 18.128 -2.421) 19.845 15.588 ( 0.274 14.402 -0.194) 14.405 ======================= Grid point 721 (134/140) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.222 ( -8.678 15.713 0.966) 17.976 3.222 ( 8.678 15.713 0.966) 17.976 4.237 ( -12.564 20.929 0.210) 24.411 4.237 ( 12.564 20.929 0.210) 24.411 4.809 ( -19.834 -19.565 -0.201) 27.860 4.809 ( 19.834 -19.565 -0.201) 27.860 5.892 ( -4.853 -2.715 -0.087) 5.561 5.892 ( 4.853 -2.715 -0.087) 5.561 7.498 ( -2.758 3.220 9.302) 10.222 7.498 ( 2.758 3.220 9.301) 10.222 7.873 ( -7.652 8.285 -1.897) 11.436 7.873 ( 7.652 8.285 -1.897) 11.436 9.317 ( -21.995 -36.218 -0.039) 42.373 9.317 ( 21.995 -36.218 -0.039) 42.373 10.307 ( -23.338 -19.922 -2.774) 30.810 10.307 ( 23.338 -19.922 -2.774) 30.810 15.557 ( -3.360 16.787 -1.122) 17.156 15.557 ( 3.360 16.787 -1.122) 17.156 ======================= Grid point 732 (135/140) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 355 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 13.638 13.638 0.865) 19.307 3.716 ( 8.511 8.511 -1.062) 12.084 3.772 ( 14.056 14.056 9.300) 21.946 4.040 ( 2.055 2.055 -3.671) 4.682 4.944 ( 0.247 0.247 1.528) 1.567 5.366 ( -20.604 -20.604 1.983) 29.206 5.504 ( 7.653 7.653 -5.553) 12.165 5.832 ( 4.151 4.151 -0.509) 5.893 7.414 ( 1.391 1.391 9.521) 9.722 7.549 ( 5.669 5.669 13.139) 15.392 7.753 ( 5.562 5.562 -7.503) 10.870 8.167 ( -7.165 -7.165 -0.096) 10.133 8.350 ( 1.541 1.541 1.395) 2.588 9.576 ( -6.220 -6.220 -2.897) 9.261 9.711 ( -28.403 -28.403 -3.281) 40.302 10.921 ( -28.460 -28.460 -0.829) 40.257 15.558 ( 12.804 12.804 -2.817) 18.325 15.736 ( 7.280 7.280 0.159) 10.297 ======================= Grid point 733 (136/140) ======================= q-point: ( 0.42 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( 12.827 17.120 1.225) 21.427 3.721 ( -4.051 17.792 1.822) 18.338 4.120 ( 14.634 -2.872 4.797) 15.666 4.198 ( 14.273 0.274 -0.821) 14.299 4.815 ( -10.497 7.510 2.416) 13.131 4.904 ( -21.859 -16.701 1.143) 27.533 5.729 ( 10.320 3.374 -4.427) 11.726 5.907 ( 1.855 2.057 -2.221) 3.551 7.460 ( 2.973 0.328 8.451) 8.965 7.567 ( -1.414 0.378 10.440) 10.542 7.924 ( 8.442 11.625 -3.379) 14.759 8.076 ( -1.062 -3.129 -0.822) 3.405 8.441 ( 6.017 -11.065 0.729) 12.616 9.084 ( -25.927 -32.866 0.618) 41.866 9.628 ( 6.224 -13.001 -6.035) 15.627 10.345 ( -26.340 -25.667 -1.990) 36.832 15.761 ( 6.967 12.366 -1.682) 14.293 15.842 ( 2.817 9.910 -0.227) 10.305 ======================= Grid point 734 (137/140) ======================= q-point: (-0.50 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 379 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.580 ( -9.250 18.225 1.577) 20.498 3.580 ( 9.250 18.225 1.577) 20.498 4.417 ( -9.132 -13.786 1.580) 16.611 4.417 ( 9.132 -13.786 1.580) 16.611 4.585 ( -5.546 7.712 2.556) 9.836 4.585 ( 5.546 7.712 2.556) 9.836 5.883 ( -4.318 2.048 -3.547) 5.951 5.883 ( 4.318 2.048 -3.547) 5.951 7.523 ( -2.817 0.058 8.546) 8.998 7.523 ( 2.817 0.058 8.546) 8.998 8.051 ( -3.290 7.820 -0.960) 8.538 8.051 ( 3.290 7.820 -0.960) 8.538 8.647 ( -15.485 -27.108 -0.181) 31.219 8.647 ( 15.485 -27.108 -0.181) 31.219 9.878 ( -17.923 -20.851 -3.692) 27.742 9.878 ( 17.923 -20.851 -3.692) 27.742 15.851 ( -1.905 11.532 -0.819) 11.717 15.851 ( 1.905 11.532 -0.819) 11.717 ======================= Grid point 746 (138/140) ======================= q-point: ( 0.42 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.695 ( 15.218 15.218 1.661) 21.585 4.010 ( 5.301 5.301 0.230) 7.501 4.057 ( 1.045 1.045 2.107) 2.574 4.216 ( 1.470 1.470 3.433) 4.013 4.623 ( -8.750 -8.750 4.667) 13.225 4.823 ( -5.679 -5.679 5.233) 9.586 5.849 ( 6.814 6.814 -6.628) 11.696 5.963 ( 2.135 2.135 -5.052) 5.886 7.479 ( 1.761 1.761 7.578) 7.976 7.560 ( -0.822 -0.822 8.620) 8.698 7.957 ( -2.750 -2.750 -0.573) 3.931 8.153 ( 9.451 9.451 -1.717) 13.476 8.392 ( 0.578 0.578 1.407) 1.627 8.484 ( -24.219 -24.219 0.220) 34.252 9.430 ( -4.704 -4.704 -6.073) 9.007 9.840 ( -22.043 -22.043 -3.035) 31.322 15.954 ( 6.442 6.442 -1.048) 9.170 15.991 ( 4.555 4.555 -0.332) 6.450 ======================= Grid point 747 (139/140) ======================= q-point: (-0.50 0.42 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 378 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.936 ( -8.201 15.016 1.521) 17.177 3.936 ( 8.201 15.016 1.521) 17.177 4.169 ( -7.602 -8.527 1.246) 11.491 4.169 ( 7.602 -8.527 1.246) 11.491 4.649 ( -9.032 -1.595 6.932) 11.497 4.649 ( 9.032 -1.595 6.932) 11.497 5.958 ( -2.985 4.092 -6.534) 8.268 5.958 ( 2.985 4.092 -6.534) 8.268 7.526 ( -2.417 0.644 7.583) 7.985 7.526 ( 2.417 0.644 7.583) 7.985 8.059 ( -12.478 -10.192 -0.367) 16.116 8.059 ( 12.478 -10.192 -0.367) 16.116 8.348 ( -5.131 1.218 0.295) 5.282 8.348 ( 5.131 1.218 0.295) 5.282 9.488 ( -10.738 -15.567 -4.639) 19.472 9.488 ( 10.738 -15.567 -4.639) 19.472 16.029 ( -0.878 5.714 -0.592) 5.811 16.029 ( 0.878 5.714 -0.592) 5.811 ======================= Grid point 766 (140/140) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.075 ( 0.000 0.000 1.506) 1.506 4.075 ( 0.000 0.000 1.506) 1.506 4.123 ( -0.000 -0.000 0.487) 0.487 4.123 ( 0.000 0.000 0.487) 0.487 4.603 ( 0.000 0.000 9.024) 9.024 4.603 ( 0.000 0.000 9.024) 9.024 6.007 ( 0.000 0.000 -7.453) 7.453 6.007 ( 0.000 0.000 -7.453) 7.453 7.542 ( 0.000 0.000 7.646) 7.646 7.542 ( 0.000 0.000 7.646) 7.646 7.913 ( 0.000 0.000 -1.185) 1.185 7.913 ( 0.000 0.000 -1.185) 1.185 8.403 ( -0.000 -0.000 1.395) 1.395 8.403 ( 0.000 0.000 1.395) 1.395 9.310 ( 0.000 0.000 -5.345) 5.345 9.310 ( 0.000 0.000 -5.345) 5.345 16.088 ( 0.000 0.000 -0.507) 0.507 16.088 ( 0.000 0.000 -0.507) 0.507 =================== 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 3/23328 10.0 14559.315 14559.315 10320.858 0.000 0.000 0.000 3/23328 20.0 2141.711 2141.711 1435.951 0.000 0.000 0.000 3/23328 30.0 492.507 492.507 352.127 0.000 0.000 0.000 3/23328 40.0 191.816 191.816 136.728 0.000 0.000 0.000 3/23328 50.0 102.030 102.030 70.939 0.000 0.000 0.000 3/23328 60.0 65.389 65.389 44.275 0.000 0.000 0.000 3/23328 70.0 47.102 47.102 31.189 0.000 0.000 0.000 3/23328 80.0 36.631 36.631 23.826 0.000 0.000 0.000 3/23328 90.0 30.014 30.014 19.238 0.000 0.000 0.000 3/23328 100.0 25.511 25.511 16.149 0.000 0.000 0.000 3/23328 110.0 22.267 22.267 13.940 0.000 0.000 0.000 3/23328 120.0 19.822 19.822 12.285 0.000 0.000 0.000 3/23328 130.0 17.910 17.910 10.998 0.000 0.000 0.000 3/23328 140.0 16.372 16.372 9.969 0.000 0.000 0.000 3/23328 150.0 15.103 15.103 9.125 0.000 0.000 0.000 3/23328 160.0 14.036 14.036 8.421 0.000 0.000 0.000 3/23328 170.0 13.124 13.124 7.823 0.000 0.000 0.000 3/23328 180.0 12.333 12.333 7.308 0.000 0.000 0.000 3/23328 190.0 11.639 11.639 6.860 0.000 0.000 0.000 3/23328 200.0 11.025 11.025 6.466 0.000 0.000 0.000 3/23328 210.0 10.477 10.477 6.118 0.000 0.000 0.000 3/23328 220.0 9.983 9.983 5.806 0.000 0.000 0.000 3/23328 230.0 9.537 9.537 5.526 0.000 0.000 0.000 3/23328 240.0 9.130 9.130 5.272 0.000 0.000 0.000 3/23328 250.0 8.758 8.758 5.042 0.000 0.000 0.000 3/23328 260.0 8.416 8.416 4.832 0.000 0.000 0.000 3/23328 270.0 8.101 8.101 4.639 0.000 0.000 0.000 3/23328 280.0 7.809 7.809 4.461 0.000 0.000 0.000 3/23328 290.0 7.538 7.538 4.297 0.000 0.000 0.000 3/23328 300.0 7.285 7.285 4.145 0.000 0.000 0.000 3/23328 310.0 7.050 7.050 4.004 0.000 0.000 0.000 3/23328 320.0 6.829 6.829 3.872 0.000 0.000 0.000 3/23328 330.0 6.622 6.622 3.748 0.000 0.000 0.000 3/23328 340.0 6.427 6.427 3.633 0.000 0.000 0.000 3/23328 350.0 6.243 6.243 3.524 0.000 0.000 0.000 3/23328 360.0 6.070 6.070 3.422 0.000 0.000 0.000 3/23328 370.0 5.906 5.906 3.326 0.000 0.000 0.000 3/23328 380.0 5.751 5.751 3.235 0.000 0.000 0.000 3/23328 390.0 5.604 5.604 3.149 0.000 0.000 0.000 3/23328 400.0 5.464 5.464 3.068 0.000 0.000 0.000 3/23328 410.0 5.331 5.331 2.991 0.000 0.000 0.000 3/23328 420.0 5.205 5.205 2.917 0.000 0.000 0.000 3/23328 430.0 5.084 5.084 2.848 0.000 0.000 0.000 3/23328 440.0 4.969 4.969 2.781 0.000 0.000 0.000 3/23328 450.0 4.859 4.859 2.718 0.000 0.000 0.000 3/23328 460.0 4.754 4.754 2.657 0.000 0.000 0.000 3/23328 470.0 4.653 4.653 2.599 0.000 0.000 0.000 3/23328 480.0 4.556 4.556 2.544 0.000 0.000 0.000 3/23328 490.0 4.464 4.464 2.491 0.000 0.000 0.000 3/23328 500.0 4.375 4.375 2.440 0.000 0.000 0.000 3/23328 510.0 4.289 4.289 2.391 0.000 0.000 0.000 3/23328 520.0 4.207 4.207 2.344 0.000 0.000 0.000 3/23328 530.0 4.128 4.128 2.299 0.000 0.000 0.000 3/23328 540.0 4.052 4.052 2.256 0.000 0.000 0.000 3/23328 550.0 3.978 3.978 2.214 0.000 0.000 0.000 3/23328 560.0 3.908 3.908 2.174 0.000 0.000 0.000 3/23328 570.0 3.839 3.839 2.135 0.000 0.000 0.000 3/23328 580.0 3.773 3.773 2.098 0.000 0.000 0.000 3/23328 590.0 3.709 3.709 2.062 0.000 0.000 0.000 3/23328 600.0 3.648 3.648 2.027 0.000 0.000 0.000 3/23328 610.0 3.588 3.588 1.993 0.000 0.000 0.000 3/23328 620.0 3.531 3.531 1.961 0.000 0.000 0.000 3/23328 630.0 3.475 3.475 1.929 0.000 0.000 0.000 3/23328 640.0 3.421 3.421 1.899 0.000 0.000 0.000 3/23328 650.0 3.368 3.368 1.869 0.000 0.000 0.000 3/23328 660.0 3.317 3.317 1.840 0.000 0.000 0.000 3/23328 670.0 3.268 3.268 1.813 0.000 0.000 0.000 3/23328 680.0 3.220 3.220 1.786 0.000 0.000 0.000 3/23328 690.0 3.173 3.173 1.759 0.000 0.000 0.000 3/23328 700.0 3.128 3.128 1.734 0.000 0.000 0.000 3/23328 710.0 3.084 3.084 1.709 0.000 0.000 0.000 3/23328 720.0 3.042 3.042 1.685 0.000 0.000 0.000 3/23328 730.0 3.000 3.000 1.662 0.000 0.000 0.000 3/23328 740.0 2.960 2.960 1.639 0.000 0.000 0.000 3/23328 750.0 2.920 2.920 1.617 0.000 0.000 0.000 3/23328 760.0 2.882 2.882 1.596 0.000 0.000 0.000 3/23328 770.0 2.844 2.844 1.575 0.000 0.000 0.000 3/23328 780.0 2.808 2.808 1.555 0.000 0.000 0.000 3/23328 790.0 2.773 2.773 1.535 0.000 0.000 0.000 3/23328 800.0 2.738 2.738 1.515 0.000 0.000 0.000 3/23328 810.0 2.704 2.704 1.497 0.000 0.000 0.000 3/23328 820.0 2.671 2.671 1.478 0.000 0.000 0.000 3/23328 830.0 2.639 2.639 1.460 0.000 0.000 0.000 3/23328 840.0 2.608 2.608 1.443 0.000 0.000 0.000 3/23328 850.0 2.577 2.577 1.426 0.000 0.000 0.000 3/23328 860.0 2.547 2.547 1.409 0.000 0.000 0.000 3/23328 870.0 2.518 2.518 1.393 0.000 0.000 0.000 3/23328 880.0 2.490 2.490 1.377 0.000 0.000 0.000 3/23328 890.0 2.462 2.462 1.361 0.000 0.000 0.000 3/23328 900.0 2.434 2.434 1.346 0.000 0.000 0.000 3/23328 910.0 2.408 2.408 1.331 0.000 0.000 0.000 3/23328 920.0 2.382 2.382 1.316 0.000 0.000 0.000 3/23328 930.0 2.356 2.356 1.302 0.000 0.000 0.000 3/23328 940.0 2.331 2.331 1.288 0.000 0.000 0.000 3/23328 950.0 2.307 2.307 1.275 0.000 0.000 0.000 3/23328 960.0 2.283 2.283 1.261 0.000 0.000 0.000 3/23328 970.0 2.259 2.259 1.248 0.000 0.000 0.000 3/23328 980.0 2.236 2.236 1.235 0.000 0.000 0.000 3/23328 990.0 2.213 2.213 1.223 0.000 0.000 0.000 3/23328 1000.0 2.191 2.191 1.211 0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m12129.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:16:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|