----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:41:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.852974990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852974990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.560934050000000 Atomic positions (fractional): *1 Dy 0.00000000000000 0.50000000000000 0.17017532795121 162.500 2 Dy 0.50000000000000 0.00000000000000 0.82982467204879 162.500 *3 Cl 0.00000000000000 0.50000000000000 0.62695545127931 35.453 4 Cl 0.50000000000000 0.00000000000000 0.37304454872069 35.453 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.852974990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852974990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.560934050000000 Atomic positions (fractional): *1 Dy 0.00000000000000 0.50000000000000 0.17017532795121 162.500 > 1 2 Dy 0.50000000000000 0.00000000000000 0.82982467204879 162.500 > 2 *3 Cl 0.00000000000000 0.50000000000000 0.62695545127931 35.453 > 3 4 Cl 0.50000000000000 0.00000000000000 0.37304454872069 35.453 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.558924970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.558924970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.121868100000000 Atomic positions (fractional): *1 Dy 0.00000000000000 0.16666666666667 0.08508766397560 162.500 > 1 2 Dy 0.33333333333333 0.16666666666667 0.08508766397560 162.500 > 1 3 Dy 0.66666666666667 0.16666666666667 0.08508766397560 162.500 > 1 4 Dy 0.00000000000000 0.50000000000000 0.08508766397560 162.500 > 1 5 Dy 0.33333333333333 0.50000000000000 0.08508766397560 162.500 > 1 6 Dy 0.66666666666667 0.50000000000000 0.08508766397560 162.500 > 1 7 Dy 0.00000000000000 0.83333333333333 0.08508766397560 162.500 > 1 8 Dy 0.33333333333333 0.83333333333333 0.08508766397560 162.500 > 1 9 Dy 0.66666666666667 0.83333333333333 0.08508766397560 162.500 > 1 10 Dy 0.00000000000000 0.16666666666667 0.58508766397560 162.500 > 1 11 Dy 0.33333333333333 0.16666666666667 0.58508766397560 162.500 > 1 12 Dy 0.66666666666667 0.16666666666667 0.58508766397560 162.500 > 1 13 Dy 0.00000000000000 0.50000000000000 0.58508766397560 162.500 > 1 14 Dy 0.33333333333333 0.50000000000000 0.58508766397560 162.500 > 1 15 Dy 0.66666666666667 0.50000000000000 0.58508766397560 162.500 > 1 16 Dy 0.00000000000000 0.83333333333333 0.58508766397560 162.500 > 1 17 Dy 0.33333333333333 0.83333333333333 0.58508766397560 162.500 > 1 18 Dy 0.66666666666667 0.83333333333333 0.58508766397560 162.500 > 1 19 Dy 0.16666666666667 0.00000000000000 0.41491233602439 162.500 > 2 20 Dy 0.50000000000000 0.00000000000000 0.41491233602439 162.500 > 2 21 Dy 0.83333333333333 0.00000000000000 0.41491233602439 162.500 > 2 22 Dy 0.16666666666667 0.33333333333333 0.41491233602439 162.500 > 2 23 Dy 0.50000000000000 0.33333333333333 0.41491233602439 162.500 > 2 24 Dy 0.83333333333333 0.33333333333333 0.41491233602439 162.500 > 2 25 Dy 0.16666666666667 0.66666666666667 0.41491233602439 162.500 > 2 26 Dy 0.50000000000000 0.66666666666667 0.41491233602439 162.500 > 2 27 Dy 0.83333333333333 0.66666666666667 0.41491233602439 162.500 > 2 28 Dy 0.16666666666667 0.00000000000000 0.91491233602439 162.500 > 2 29 Dy 0.50000000000000 0.00000000000000 0.91491233602439 162.500 > 2 30 Dy 0.83333333333333 0.00000000000000 0.91491233602439 162.500 > 2 31 Dy 0.16666666666667 0.33333333333333 0.91491233602439 162.500 > 2 32 Dy 0.50000000000000 0.33333333333333 0.91491233602439 162.500 > 2 33 Dy 0.83333333333333 0.33333333333333 0.91491233602439 162.500 > 2 34 Dy 0.16666666666667 0.66666666666667 0.91491233602439 162.500 > 2 35 Dy 0.50000000000000 0.66666666666667 0.91491233602439 162.500 > 2 36 Dy 0.83333333333333 0.66666666666667 0.91491233602439 162.500 > 2 *37 Cl 0.00000000000000 0.16666666666667 0.31347772563965 35.453 > 3 38 Cl 0.33333333333333 0.16666666666667 0.31347772563965 35.453 > 3 39 Cl 0.66666666666667 0.16666666666667 0.31347772563965 35.453 > 3 40 Cl 0.00000000000000 0.50000000000000 0.31347772563965 35.453 > 3 41 Cl 0.33333333333333 0.50000000000000 0.31347772563965 35.453 > 3 42 Cl 0.66666666666667 0.50000000000000 0.31347772563965 35.453 > 3 43 Cl 0.00000000000000 0.83333333333333 0.31347772563965 35.453 > 3 44 Cl 0.33333333333333 0.83333333333333 0.31347772563965 35.453 > 3 45 Cl 0.66666666666667 0.83333333333333 0.31347772563965 35.453 > 3 46 Cl 0.00000000000000 0.16666666666667 0.81347772563965 35.453 > 3 47 Cl 0.33333333333333 0.16666666666667 0.81347772563965 35.453 > 3 48 Cl 0.66666666666667 0.16666666666667 0.81347772563965 35.453 > 3 49 Cl 0.00000000000000 0.50000000000000 0.81347772563965 35.453 > 3 50 Cl 0.33333333333333 0.50000000000000 0.81347772563965 35.453 > 3 51 Cl 0.66666666666667 0.50000000000000 0.81347772563965 35.453 > 3 52 Cl 0.00000000000000 0.83333333333333 0.81347772563965 35.453 > 3 53 Cl 0.33333333333333 0.83333333333333 0.81347772563965 35.453 > 3 54 Cl 0.66666666666667 0.83333333333333 0.81347772563965 35.453 > 3 55 Cl 0.16666666666667 0.00000000000000 0.18652227436035 35.453 > 4 56 Cl 0.50000000000000 0.00000000000000 0.18652227436035 35.453 > 4 57 Cl 0.83333333333333 0.00000000000000 0.18652227436035 35.453 > 4 58 Cl 0.16666666666667 0.33333333333333 0.18652227436035 35.453 > 4 59 Cl 0.50000000000000 0.33333333333333 0.18652227436035 35.453 > 4 60 Cl 0.83333333333333 0.33333333333333 0.18652227436035 35.453 > 4 61 Cl 0.16666666666667 0.66666666666667 0.18652227436035 35.453 > 4 62 Cl 0.50000000000000 0.66666666666667 0.18652227436035 35.453 > 4 63 Cl 0.83333333333333 0.66666666666667 0.18652227436035 35.453 > 4 64 Cl 0.16666666666667 0.00000000000000 0.68652227436035 35.453 > 4 65 Cl 0.50000000000000 0.00000000000000 0.68652227436035 35.453 > 4 66 Cl 0.83333333333333 0.00000000000000 0.68652227436035 35.453 > 4 67 Cl 0.16666666666667 0.33333333333333 0.68652227436035 35.453 > 4 68 Cl 0.50000000000000 0.33333333333333 0.68652227436035 35.453 > 4 69 Cl 0.83333333333333 0.33333333333333 0.68652227436035 35.453 > 4 70 Cl 0.16666666666667 0.66666666666667 0.68652227436035 35.453 > 4 71 Cl 0.50000000000000 0.66666666666667 0.68652227436035 35.453 > 4 72 Cl 0.83333333333333 0.66666666666667 0.68652227436035 35.453 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5434737 0.0000000 0.0000000 0.0000000 4.5434737 0.0000000 0.0000000 0.0000000 4.2912171 -------------------------- Born effective charges -------------------------- 1 Dy 4.1470069 0.0000000 0.0000000 0.0000000 4.1470069 0.0000000 0.0000000 0.0000000 3.5281382 2 Dy 4.1470069 0.0000000 0.0000000 0.0000000 4.1470069 0.0000000 0.0000000 0.0000000 3.5281382 3 Cl -1.3569547 0.0000000 0.0000000 0.0000000 -1.3569547 0.0000000 0.0000000 0.0000000 -1.4021480 4 Cl -1.3569547 0.0000000 0.0000000 0.0000000 -1.3569547 0.0000000 0.0000000 0.0000000 -1.4021480 5 O -2.7900521 0.0000000 0.0000000 0.0000000 -2.7900521 0.0000000 0.0000000 0.0000000 -2.1259902 6 O -2.7900521 0.0000000 0.0000000 0.0000000 -2.7900521 0.0000000 0.0000000 0.0000000 -2.1259902 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.134 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.140 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:41:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:41:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.852974990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852974990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.560934050000000 Atomic positions (fractional): 1 Dy 0.00000000000000 0.50000000000000 0.17017532795121 162.500 2 Dy 0.50000000000000 0.00000000000000 0.82982467204879 162.500 3 Cl 0.00000000000000 0.50000000000000 0.62695545127931 35.453 4 Cl 0.50000000000000 0.00000000000000 0.37304454872069 35.453 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.558924970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.558924970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.121868100000000 Atomic positions (fractional): 1 Dy 0.00000000000000 0.16666666666667 0.08508766397560 162.500 > 1 2 Dy 0.33333333333333 0.16666666666667 0.08508766397560 162.500 > 1 3 Dy 0.66666666666667 0.16666666666667 0.08508766397560 162.500 > 1 4 Dy 0.00000000000000 0.50000000000000 0.08508766397560 162.500 > 1 5 Dy 0.33333333333333 0.50000000000000 0.08508766397560 162.500 > 1 6 Dy 0.66666666666667 0.50000000000000 0.08508766397560 162.500 > 1 7 Dy 0.00000000000000 0.83333333333333 0.08508766397560 162.500 > 1 8 Dy 0.33333333333333 0.83333333333333 0.08508766397560 162.500 > 1 9 Dy 0.66666666666667 0.83333333333333 0.08508766397560 162.500 > 1 10 Dy 0.00000000000000 0.16666666666667 0.58508766397560 162.500 > 1 11 Dy 0.33333333333333 0.16666666666667 0.58508766397560 162.500 > 1 12 Dy 0.66666666666667 0.16666666666667 0.58508766397560 162.500 > 1 13 Dy 0.00000000000000 0.50000000000000 0.58508766397560 162.500 > 1 14 Dy 0.33333333333333 0.50000000000000 0.58508766397560 162.500 > 1 15 Dy 0.66666666666667 0.50000000000000 0.58508766397560 162.500 > 1 16 Dy 0.00000000000000 0.83333333333333 0.58508766397560 162.500 > 1 17 Dy 0.33333333333333 0.83333333333333 0.58508766397560 162.500 > 1 18 Dy 0.66666666666667 0.83333333333333 0.58508766397560 162.500 > 1 19 Dy 0.16666666666667 0.00000000000000 0.41491233602439 162.500 > 19 20 Dy 0.50000000000000 0.00000000000000 0.41491233602439 162.500 > 19 21 Dy 0.83333333333333 0.00000000000000 0.41491233602439 162.500 > 19 22 Dy 0.16666666666667 0.33333333333333 0.41491233602439 162.500 > 19 23 Dy 0.50000000000000 0.33333333333333 0.41491233602439 162.500 > 19 24 Dy 0.83333333333333 0.33333333333333 0.41491233602439 162.500 > 19 25 Dy 0.16666666666667 0.66666666666667 0.41491233602439 162.500 > 19 26 Dy 0.50000000000000 0.66666666666667 0.41491233602439 162.500 > 19 27 Dy 0.83333333333333 0.66666666666667 0.41491233602439 162.500 > 19 28 Dy 0.16666666666667 0.00000000000000 0.91491233602439 162.500 > 19 29 Dy 0.50000000000000 0.00000000000000 0.91491233602439 162.500 > 19 30 Dy 0.83333333333333 0.00000000000000 0.91491233602439 162.500 > 19 31 Dy 0.16666666666667 0.33333333333333 0.91491233602439 162.500 > 19 32 Dy 0.50000000000000 0.33333333333333 0.91491233602439 162.500 > 19 33 Dy 0.83333333333333 0.33333333333333 0.91491233602439 162.500 > 19 34 Dy 0.16666666666667 0.66666666666667 0.91491233602439 162.500 > 19 35 Dy 0.50000000000000 0.66666666666667 0.91491233602439 162.500 > 19 36 Dy 0.83333333333333 0.66666666666667 0.91491233602439 162.500 > 19 37 Cl 0.00000000000000 0.16666666666667 0.31347772563965 35.453 > 37 38 Cl 0.33333333333333 0.16666666666667 0.31347772563965 35.453 > 37 39 Cl 0.66666666666667 0.16666666666667 0.31347772563965 35.453 > 37 40 Cl 0.00000000000000 0.50000000000000 0.31347772563965 35.453 > 37 41 Cl 0.33333333333333 0.50000000000000 0.31347772563965 35.453 > 37 42 Cl 0.66666666666667 0.50000000000000 0.31347772563965 35.453 > 37 43 Cl 0.00000000000000 0.83333333333333 0.31347772563965 35.453 > 37 44 Cl 0.33333333333333 0.83333333333333 0.31347772563965 35.453 > 37 45 Cl 0.66666666666667 0.83333333333333 0.31347772563965 35.453 > 37 46 Cl 0.00000000000000 0.16666666666667 0.81347772563965 35.453 > 37 47 Cl 0.33333333333333 0.16666666666667 0.81347772563965 35.453 > 37 48 Cl 0.66666666666667 0.16666666666667 0.81347772563965 35.453 > 37 49 Cl 0.00000000000000 0.50000000000000 0.81347772563965 35.453 > 37 50 Cl 0.33333333333333 0.50000000000000 0.81347772563965 35.453 > 37 51 Cl 0.66666666666667 0.50000000000000 0.81347772563965 35.453 > 37 52 Cl 0.00000000000000 0.83333333333333 0.81347772563965 35.453 > 37 53 Cl 0.33333333333333 0.83333333333333 0.81347772563965 35.453 > 37 54 Cl 0.66666666666667 0.83333333333333 0.81347772563965 35.453 > 37 55 Cl 0.16666666666667 0.00000000000000 0.18652227436035 35.453 > 55 56 Cl 0.50000000000000 0.00000000000000 0.18652227436035 35.453 > 55 57 Cl 0.83333333333333 0.00000000000000 0.18652227436035 35.453 > 55 58 Cl 0.16666666666667 0.33333333333333 0.18652227436035 35.453 > 55 59 Cl 0.50000000000000 0.33333333333333 0.18652227436035 35.453 > 55 60 Cl 0.83333333333333 0.33333333333333 0.18652227436035 35.453 > 55 61 Cl 0.16666666666667 0.66666666666667 0.18652227436035 35.453 > 55 62 Cl 0.50000000000000 0.66666666666667 0.18652227436035 35.453 > 55 63 Cl 0.83333333333333 0.66666666666667 0.18652227436035 35.453 > 55 64 Cl 0.16666666666667 0.00000000000000 0.68652227436035 35.453 > 55 65 Cl 0.50000000000000 0.00000000000000 0.68652227436035 35.453 > 55 66 Cl 0.83333333333333 0.00000000000000 0.68652227436035 35.453 > 55 67 Cl 0.16666666666667 0.33333333333333 0.68652227436035 35.453 > 55 68 Cl 0.50000000000000 0.33333333333333 0.68652227436035 35.453 > 55 69 Cl 0.83333333333333 0.33333333333333 0.68652227436035 35.453 > 55 70 Cl 0.16666666666667 0.66666666666667 0.68652227436035 35.453 > 55 71 Cl 0.50000000000000 0.66666666666667 0.68652227436035 35.453 > 55 72 Cl 0.83333333333333 0.66666666666667 0.68652227436035 35.453 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5434737 0.0000000 0.0000000 0.0000000 4.5434737 0.0000000 0.0000000 0.0000000 4.2912171 -------------------------- Born effective charges -------------------------- 1 Dy 4.1470069 0.0000000 0.0000000 0.0000000 4.1470069 0.0000000 0.0000000 0.0000000 3.5281382 2 Dy 4.1470069 0.0000000 0.0000000 0.0000000 4.1470069 0.0000000 0.0000000 0.0000000 3.5281382 3 Cl -1.3569547 0.0000000 0.0000000 0.0000000 -1.3569547 0.0000000 0.0000000 0.0000000 -1.4021480 4 Cl -1.3569547 0.0000000 0.0000000 0.0000000 -1.3569547 0.0000000 0.0000000 0.0000000 -1.4021480 5 O -2.7900521 0.0000000 0.0000000 0.0000000 -2.7900521 0.0000000 0.0000000 0.0000000 -2.1259902 6 O -2.7900521 0.0000000 0.0000000 0.0000000 -2.7900521 0.0000000 0.0000000 0.0000000 -2.1259902 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:41:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:41:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.852974990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.852974990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.560934050000000 Atomic positions (fractional): 1 Dy 0.00000000000000 0.50000000000000 0.17017532795121 162.500 2 Dy 0.50000000000000 0.00000000000000 0.82982467204879 162.500 3 Cl 0.00000000000000 0.50000000000000 0.62695545127931 35.453 4 Cl 0.50000000000000 0.00000000000000 0.37304454872069 35.453 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.558924970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.558924970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.121868100000000 Atomic positions (fractional): 1 Dy 0.00000000000000 0.16666666666667 0.08508766397560 162.500 > 1 2 Dy 0.33333333333333 0.16666666666667 0.08508766397560 162.500 > 1 3 Dy 0.66666666666667 0.16666666666667 0.08508766397560 162.500 > 1 4 Dy 0.00000000000000 0.50000000000000 0.08508766397560 162.500 > 1 5 Dy 0.33333333333333 0.50000000000000 0.08508766397560 162.500 > 1 6 Dy 0.66666666666667 0.50000000000000 0.08508766397560 162.500 > 1 7 Dy 0.00000000000000 0.83333333333333 0.08508766397560 162.500 > 1 8 Dy 0.33333333333333 0.83333333333333 0.08508766397560 162.500 > 1 9 Dy 0.66666666666667 0.83333333333333 0.08508766397560 162.500 > 1 10 Dy 0.00000000000000 0.16666666666667 0.58508766397560 162.500 > 1 11 Dy 0.33333333333333 0.16666666666667 0.58508766397560 162.500 > 1 12 Dy 0.66666666666667 0.16666666666667 0.58508766397560 162.500 > 1 13 Dy 0.00000000000000 0.50000000000000 0.58508766397560 162.500 > 1 14 Dy 0.33333333333333 0.50000000000000 0.58508766397560 162.500 > 1 15 Dy 0.66666666666667 0.50000000000000 0.58508766397560 162.500 > 1 16 Dy 0.00000000000000 0.83333333333333 0.58508766397560 162.500 > 1 17 Dy 0.33333333333333 0.83333333333333 0.58508766397560 162.500 > 1 18 Dy 0.66666666666667 0.83333333333333 0.58508766397560 162.500 > 1 19 Dy 0.16666666666667 0.00000000000000 0.41491233602439 162.500 > 19 20 Dy 0.50000000000000 0.00000000000000 0.41491233602439 162.500 > 19 21 Dy 0.83333333333333 0.00000000000000 0.41491233602439 162.500 > 19 22 Dy 0.16666666666667 0.33333333333333 0.41491233602439 162.500 > 19 23 Dy 0.50000000000000 0.33333333333333 0.41491233602439 162.500 > 19 24 Dy 0.83333333333333 0.33333333333333 0.41491233602439 162.500 > 19 25 Dy 0.16666666666667 0.66666666666667 0.41491233602439 162.500 > 19 26 Dy 0.50000000000000 0.66666666666667 0.41491233602439 162.500 > 19 27 Dy 0.83333333333333 0.66666666666667 0.41491233602439 162.500 > 19 28 Dy 0.16666666666667 0.00000000000000 0.91491233602439 162.500 > 19 29 Dy 0.50000000000000 0.00000000000000 0.91491233602439 162.500 > 19 30 Dy 0.83333333333333 0.00000000000000 0.91491233602439 162.500 > 19 31 Dy 0.16666666666667 0.33333333333333 0.91491233602439 162.500 > 19 32 Dy 0.50000000000000 0.33333333333333 0.91491233602439 162.500 > 19 33 Dy 0.83333333333333 0.33333333333333 0.91491233602439 162.500 > 19 34 Dy 0.16666666666667 0.66666666666667 0.91491233602439 162.500 > 19 35 Dy 0.50000000000000 0.66666666666667 0.91491233602439 162.500 > 19 36 Dy 0.83333333333333 0.66666666666667 0.91491233602439 162.500 > 19 37 Cl 0.00000000000000 0.16666666666667 0.31347772563965 35.453 > 37 38 Cl 0.33333333333333 0.16666666666667 0.31347772563965 35.453 > 37 39 Cl 0.66666666666667 0.16666666666667 0.31347772563965 35.453 > 37 40 Cl 0.00000000000000 0.50000000000000 0.31347772563965 35.453 > 37 41 Cl 0.33333333333333 0.50000000000000 0.31347772563965 35.453 > 37 42 Cl 0.66666666666667 0.50000000000000 0.31347772563965 35.453 > 37 43 Cl 0.00000000000000 0.83333333333333 0.31347772563965 35.453 > 37 44 Cl 0.33333333333333 0.83333333333333 0.31347772563965 35.453 > 37 45 Cl 0.66666666666667 0.83333333333333 0.31347772563965 35.453 > 37 46 Cl 0.00000000000000 0.16666666666667 0.81347772563965 35.453 > 37 47 Cl 0.33333333333333 0.16666666666667 0.81347772563965 35.453 > 37 48 Cl 0.66666666666667 0.16666666666667 0.81347772563965 35.453 > 37 49 Cl 0.00000000000000 0.50000000000000 0.81347772563965 35.453 > 37 50 Cl 0.33333333333333 0.50000000000000 0.81347772563965 35.453 > 37 51 Cl 0.66666666666667 0.50000000000000 0.81347772563965 35.453 > 37 52 Cl 0.00000000000000 0.83333333333333 0.81347772563965 35.453 > 37 53 Cl 0.33333333333333 0.83333333333333 0.81347772563965 35.453 > 37 54 Cl 0.66666666666667 0.83333333333333 0.81347772563965 35.453 > 37 55 Cl 0.16666666666667 0.00000000000000 0.18652227436035 35.453 > 55 56 Cl 0.50000000000000 0.00000000000000 0.18652227436035 35.453 > 55 57 Cl 0.83333333333333 0.00000000000000 0.18652227436035 35.453 > 55 58 Cl 0.16666666666667 0.33333333333333 0.18652227436035 35.453 > 55 59 Cl 0.50000000000000 0.33333333333333 0.18652227436035 35.453 > 55 60 Cl 0.83333333333333 0.33333333333333 0.18652227436035 35.453 > 55 61 Cl 0.16666666666667 0.66666666666667 0.18652227436035 35.453 > 55 62 Cl 0.50000000000000 0.66666666666667 0.18652227436035 35.453 > 55 63 Cl 0.83333333333333 0.66666666666667 0.18652227436035 35.453 > 55 64 Cl 0.16666666666667 0.00000000000000 0.68652227436035 35.453 > 55 65 Cl 0.50000000000000 0.00000000000000 0.68652227436035 35.453 > 55 66 Cl 0.83333333333333 0.00000000000000 0.68652227436035 35.453 > 55 67 Cl 0.16666666666667 0.33333333333333 0.68652227436035 35.453 > 55 68 Cl 0.50000000000000 0.33333333333333 0.68652227436035 35.453 > 55 69 Cl 0.83333333333333 0.33333333333333 0.68652227436035 35.453 > 55 70 Cl 0.16666666666667 0.66666666666667 0.68652227436035 35.453 > 55 71 Cl 0.50000000000000 0.66666666666667 0.68652227436035 35.453 > 55 72 Cl 0.83333333333333 0.66666666666667 0.68652227436035 35.453 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5434737 0.0000000 0.0000000 0.0000000 4.5434737 0.0000000 0.0000000 0.0000000 4.2912171 -------------------------- Born effective charges -------------------------- 1 Dy 4.1470069 0.0000000 0.0000000 0.0000000 4.1470069 0.0000000 0.0000000 0.0000000 3.5281382 2 Dy 4.1470069 0.0000000 0.0000000 0.0000000 4.1470069 0.0000000 0.0000000 0.0000000 3.5281382 3 Cl -1.3569547 0.0000000 0.0000000 0.0000000 -1.3569547 0.0000000 0.0000000 0.0000000 -1.4021480 4 Cl -1.3569547 0.0000000 0.0000000 0.0000000 -1.3569547 0.0000000 0.0000000 0.0000000 -1.4021480 5 O -2.7900521 0.0000000 0.0000000 0.0000000 -2.7900521 0.0000000 0.0000000 0.0000000 -2.1259902 6 O -2.7900521 0.0000000 0.0000000 0.0000000 -2.7900521 0.0000000 0.0000000 0.0000000 -2.1259902 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (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 ... [ 13 13 8 ] 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: 0.90, Number of G-points: 295, Lambda: 0.20 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: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 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 2.960 ( 0.000 0.000 -0.000) 0.000 2.960 ( -0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 -0.000) 0.000 3.505 ( -0.000 0.000 -0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 -0.000 0.000) 0.000 5.924 ( 0.000 -0.000 0.000) 0.000 5.924 ( 0.000 0.000 -0.000) 0.000 6.948 ( -0.000 0.000 -0.000) 0.000 11.250 ( 0.000 0.000 0.000) 0.000 11.250 ( 0.000 0.000 0.000) 0.000 11.782 ( 0.000 0.000 -0.000) 0.000 15.148 ( -0.000 0.000 0.000) 0.000 15.875 ( 0.000 0.000 -0.000) 0.000 15.875 ( 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: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 21.310 0.000 0.000) 21.310 0.622 ( 30.588 0.000 0.000) 30.588 0.969 ( 47.373 0.000 0.000) 47.373 3.024 ( 6.248 0.000 0.000) 6.248 3.495 ( -0.985 0.000 0.000) 0.985 3.657 ( 14.471 0.000 0.000) 14.471 4.204 ( -4.016 0.000 0.000) 4.016 4.781 ( -3.157 0.000 0.000) 3.157 5.326 ( -2.093 0.000 0.000) 2.093 5.889 ( -3.454 0.000 0.000) 3.454 5.946 ( 2.092 0.000 0.000) 2.092 6.940 ( -0.867 0.000 0.000) 0.867 11.339 ( 8.847 0.000 0.000) 8.847 11.772 ( -0.953 0.000 0.000) 0.953 14.956 ( -16.969 0.000 0.000) 16.969 15.700 ( 1.306 0.000 0.000) 1.306 15.825 ( -4.974 0.000 0.000) 4.974 15.976 ( 7.952 0.000 0.000) 7.952 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 25.089 0.000 0.000) 25.089 1.211 ( 28.285 0.000 0.000) 28.285 1.866 ( 41.764 0.000 0.000) 41.764 3.201 ( 11.208 0.000 0.000) 11.208 3.465 ( -2.030 0.000 0.000) 2.030 4.034 ( 21.832 0.000 0.000) 21.832 4.104 ( -5.514 0.000 0.000) 5.514 4.698 ( -4.802 0.000 0.000) 4.802 5.268 ( -3.398 0.000 0.000) 3.398 5.787 ( -6.794 0.000 0.000) 6.794 6.002 ( 3.360 0.000 0.000) 3.360 6.913 ( -1.883 0.000 0.000) 1.883 11.597 ( 16.769 0.000 0.000) 16.769 11.750 ( -0.979 0.000 0.000) 0.979 14.541 ( -23.694 0.000 0.000) 23.694 15.677 ( -9.883 0.000 0.000) 9.883 15.735 ( 2.094 0.000 0.000) 2.094 16.128 ( 6.510 0.000 0.000) 6.510 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 26.738 0.000 0.000) 26.738 1.744 ( 24.864 0.000 0.000) 24.864 2.605 ( 31.461 0.000 0.000) 31.461 3.413 ( -3.219 0.000 0.000) 3.219 3.460 ( 14.480 0.000 0.000) 14.480 4.001 ( -4.576 0.000 0.000) 4.576 4.427 ( 10.243 0.000 0.000) 10.243 4.652 ( 6.693 0.000 0.000) 6.693 5.211 ( -1.539 0.000 0.000) 1.539 5.619 ( -9.905 0.000 0.000) 9.905 6.076 ( 4.002 0.000 0.000) 4.002 6.862 ( -3.302 0.000 0.000) 3.302 11.744 ( 0.638 0.000 0.000) 0.638 11.997 ( 22.975 0.000 0.000) 22.975 14.035 ( -26.458 0.000 0.000) 26.458 15.432 ( -14.637 0.000 0.000) 14.637 15.781 ( 2.454 0.000 0.000) 2.454 16.222 ( 2.763 0.000 0.000) 2.763 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 26.148 0.000 0.000) 26.148 2.199 ( 20.726 0.000 0.000) 20.726 3.098 ( 17.683 0.000 0.000) 17.683 3.335 ( -4.676 0.000 0.000) 4.676 3.770 ( 16.414 0.000 0.000) 16.414 3.917 ( -4.037 0.000 0.000) 4.037 4.387 ( -6.589 0.000 0.000) 6.589 4.992 ( 19.074 0.000 0.000) 19.074 5.237 ( 4.484 0.000 0.000) 4.484 5.393 ( -12.673 0.000 0.000) 12.673 6.162 ( 4.665 0.000 0.000) 4.665 6.779 ( -5.047 0.000 0.000) 5.047 11.789 ( 4.190 0.000 0.000) 4.190 12.500 ( 26.971 0.000 0.000) 26.971 13.501 ( -26.694 0.000 0.000) 26.694 15.094 ( -19.106 0.000 0.000) 19.106 15.834 ( 2.941 0.000 0.000) 2.941 16.238 ( -1.048 0.000 0.000) 1.048 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 23.771 0.000 0.000) 23.771 2.570 ( 16.371 0.000 0.000) 16.371 3.223 ( -6.570 0.000 0.000) 6.570 3.302 ( 2.142 0.000 0.000) 2.142 3.856 ( -0.767 0.000 0.000) 0.767 4.109 ( 17.387 0.000 0.000) 17.387 4.240 ( -7.917 0.000 0.000) 7.917 5.117 ( -14.965 0.000 0.000) 14.965 5.318 ( 12.897 0.000 0.000) 12.897 5.372 ( 7.857 0.000 0.000) 7.857 6.264 ( 5.648 0.000 0.000) 5.648 6.662 ( -6.518 0.000 0.000) 6.518 11.922 ( 9.371 0.000 0.000) 9.371 12.984 ( -24.685 0.000 0.000) 24.685 13.059 ( 28.661 0.000 0.000) 28.661 14.672 ( -23.085 0.000 0.000) 23.085 15.902 ( 3.888 0.000 0.000) 3.888 16.186 ( -3.896 0.000 0.000) 3.896 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 19.765 0.000 0.000) 19.765 2.856 ( 12.369 0.000 0.000) 12.369 3.068 ( -9.086 0.000 0.000) 9.086 3.182 ( -12.738 0.000 0.000) 12.738 3.921 ( 6.567 0.000 0.000) 6.567 4.076 ( -8.310 0.000 0.000) 8.310 4.458 ( 17.460 0.000 0.000) 17.460 4.800 ( -16.619 0.000 0.000) 16.619 5.493 ( 4.491 0.000 0.000) 4.491 5.498 ( 3.681 0.000 0.000) 3.681 6.387 ( 6.620 0.000 0.000) 6.620 6.525 ( -7.060 0.000 0.000) 7.060 12.168 ( 15.267 0.000 0.000) 15.267 12.528 ( -20.695 0.000 0.000) 20.695 13.630 ( 28.287 0.000 0.000) 28.287 14.177 ( -26.277 0.000 0.000) 26.277 15.990 ( 4.928 0.000 0.000) 4.928 16.093 ( -5.174 0.000 0.000) 5.174 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 15.566 15.566 0.000) 22.014 0.798 ( 19.621 19.621 0.000) 27.749 1.388 ( 32.461 32.461 0.000) 45.907 2.909 ( -2.454 -2.454 0.000) 3.471 3.620 ( 5.117 5.117 0.000) 7.236 3.671 ( 7.986 7.986 0.000) 11.294 4.327 ( 3.667 3.667 0.000) 5.185 4.742 ( -3.746 -3.746 0.000) 5.298 5.310 ( -1.531 -1.531 0.000) 2.165 5.869 ( -2.523 -2.523 0.000) 3.569 5.960 ( 1.765 1.765 0.000) 2.496 6.935 ( -0.563 -0.563 0.000) 0.796 11.198 ( -2.509 -2.509 0.000) 3.548 11.759 ( -1.176 -1.176 0.000) 1.663 14.809 ( -13.987 -13.987 0.000) 19.781 15.674 ( -10.105 -10.105 0.000) 14.291 15.863 ( 8.528 8.528 0.000) 12.061 16.133 ( 9.995 9.995 0.000) 14.135 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 22.960 10.030 0.000) 25.055 1.282 ( 26.240 8.342 0.000) 27.534 2.079 ( 34.677 18.920 0.000) 39.503 2.970 ( 7.204 -14.674 0.000) 16.347 3.601 ( -2.463 12.566 0.000) 12.806 4.026 ( 21.628 -0.456 0.000) 21.632 4.318 ( -2.882 13.204 0.000) 13.515 4.642 ( -5.853 -5.332 0.000) 7.918 5.269 ( -2.351 0.257 0.000) 2.365 5.785 ( -5.716 -0.469 0.000) 5.735 6.014 ( 3.387 1.359 0.000) 3.650 6.915 ( -1.460 0.172 0.000) 1.470 11.318 ( 12.879 -19.684 0.000) 23.523 11.732 ( -1.283 -1.715 0.000) 2.142 14.438 ( -22.243 -10.201 0.000) 24.471 15.448 ( -12.780 -17.515 0.000) 21.682 15.985 ( 4.487 18.972 0.000) 19.496 16.315 ( 7.787 13.344 0.000) 15.450 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 25.580 7.048 0.000) 26.533 1.795 ( 24.594 5.357 0.000) 25.171 2.712 ( 27.532 10.076 0.000) 29.318 3.158 ( 11.072 -20.281 0.000) 23.106 3.538 ( -3.910 11.604 0.000) 12.245 4.257 ( -2.554 15.831 0.000) 16.035 4.397 ( 5.361 -3.212 0.000) 6.250 4.591 ( 10.017 -5.255 0.000) 11.312 5.236 ( -0.309 2.681 0.000) 2.699 5.644 ( -8.299 2.030 0.000) 8.544 6.088 ( 4.021 1.340 0.000) 4.238 6.872 ( -2.966 0.934 0.000) 3.110 11.647 ( 15.404 -23.614 0.000) 28.194 11.736 ( 5.938 -6.277 0.000) 8.641 13.952 ( -25.859 -8.343 0.000) 27.172 15.154 ( -16.796 -22.735 0.000) 28.266 16.063 ( 3.572 23.515 0.000) 23.785 16.435 ( 4.174 16.389 0.000) 16.913 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 25.217 5.016 0.000) 25.711 2.251 ( 20.845 4.947 0.000) 21.424 3.144 ( 15.613 3.404 0.000) 15.980 3.384 ( 10.203 -21.064 0.000) 23.405 3.444 ( -5.441 10.231 0.000) 11.588 4.241 ( 1.736 16.073 0.000) 16.167 4.296 ( -8.307 -8.656 0.000) 11.997 4.953 ( 18.112 -2.913 0.000) 18.345 5.279 ( 4.860 4.268 0.000) 6.468 5.461 ( -9.652 5.534 0.000) 11.126 6.174 ( 4.637 1.290 0.000) 4.813 6.794 ( -4.894 1.422 0.000) 5.097 11.743 ( 3.932 -5.123 0.000) 6.458 12.150 ( 25.577 -29.498 0.000) 39.042 13.426 ( -26.370 -7.478 0.000) 27.410 14.777 ( -20.963 -26.780 0.000) 34.009 16.133 ( 3.595 25.601 0.000) 25.852 16.481 ( 0.454 19.396 0.000) 19.401 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 22.724 3.096 0.000) 22.934 2.623 ( 16.449 5.100 0.000) 17.222 3.319 ( -7.144 8.910 0.000) 11.421 3.333 ( 1.616 3.004 0.000) 3.411 3.534 ( 6.902 -21.478 0.000) 22.559 4.117 ( -9.492 -11.204 0.000) 14.685 4.359 ( 10.166 14.730 0.000) 17.898 5.134 ( -6.098 1.071 0.000) 6.192 5.371 ( 6.193 5.070 0.000) 8.004 5.410 ( 7.178 3.678 0.000) 8.066 6.276 ( 5.645 1.219 0.000) 5.775 6.679 ( -6.536 1.558 0.000) 6.719 11.870 ( 9.035 -5.368 0.000) 10.510 12.687 ( 27.889 -32.186 0.000) 42.588 12.915 ( -24.420 -6.909 0.000) 25.379 14.321 ( -24.530 -30.042 0.000) 38.784 16.210 ( 4.117 26.398 0.000) 26.717 16.458 ( -2.543 22.251 0.000) 22.396 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 17.367 0.679 0.000) 17.380 2.904 ( 11.239 4.521 0.000) 12.114 3.162 ( -8.054 8.327 0.000) 11.584 3.209 ( -11.254 2.403 0.000) 11.508 3.714 ( 10.185 -16.317 0.000) 19.235 3.919 ( -10.202 -13.527 0.000) 16.943 4.613 ( 14.286 11.656 0.000) 18.438 4.901 ( -13.963 8.182 0.000) 16.184 5.509 ( 4.409 1.657 0.000) 4.710 5.521 ( 3.037 2.263 0.000) 3.787 6.400 ( 6.696 1.266 0.000) 6.814 6.540 ( -7.163 1.438 0.000) 7.306 12.109 ( 14.979 -5.885 0.000) 16.094 12.464 ( -20.431 -6.395 0.000) 21.409 13.250 ( 28.225 -33.038 0.000) 43.453 13.804 ( -27.038 -32.263 0.000) 42.095 16.297 ( 4.597 26.059 0.000) 26.462 16.388 ( -4.249 24.603 0.000) 24.967 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 18.344 18.344 0.000) 25.943 1.556 ( 18.200 18.200 0.000) 25.738 2.526 ( 24.018 24.018 0.000) 33.966 2.781 ( -3.701 -3.701 0.000) 5.234 3.839 ( 4.875 4.875 0.000) 6.894 4.099 ( 12.766 12.766 0.000) 18.054 4.480 ( 3.026 3.026 0.000) 4.279 4.500 ( -8.479 -8.479 0.000) 11.991 5.285 ( 1.314 1.314 0.000) 1.859 5.755 ( -2.718 -2.718 0.000) 3.844 6.059 ( 3.112 3.112 0.000) 4.400 6.915 ( -0.359 -0.359 0.000) 0.508 11.059 ( -4.379 -4.379 0.000) 6.193 11.690 ( -2.152 -2.152 0.000) 3.043 14.143 ( -18.955 -18.955 0.000) 26.807 15.067 ( -20.248 -20.248 0.000) 28.635 16.324 ( 13.871 13.871 0.000) 19.616 16.569 ( 11.546 11.546 0.000) 16.328 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 22.291 13.902 0.000) 26.270 1.963 ( 21.534 11.321 0.000) 24.328 2.795 ( 4.697 -12.152 0.000) 13.028 2.988 ( 20.675 13.813 0.000) 24.865 3.809 ( -4.730 12.861 0.000) 13.704 4.285 ( -8.803 -8.018 0.000) 11.907 4.487 ( -0.888 6.960 0.000) 7.016 4.508 ( 20.179 -0.793 0.000) 20.195 5.323 ( 2.707 5.735 0.000) 6.342 5.679 ( -4.767 1.024 0.000) 4.876 6.131 ( 3.900 2.857 0.000) 4.834 6.893 ( -2.033 0.931 0.000) 2.237 11.130 ( 10.179 -21.717 0.000) 23.984 11.662 ( -0.119 -3.588 0.000) 3.590 13.705 ( -24.142 -16.155 0.000) 29.048 14.641 ( -22.560 -27.553 0.000) 35.610 16.543 ( 8.584 22.189 0.000) 23.792 16.764 ( 7.893 15.622 0.000) 17.503 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 22.388 10.049 0.000) 24.540 2.384 ( 20.079 7.756 0.000) 21.525 2.932 ( 8.471 -17.514 0.000) 19.455 3.312 ( 10.834 7.452 0.000) 13.150 3.689 ( -7.041 12.185 0.000) 14.073 4.076 ( -11.136 -12.136 0.000) 16.471 4.497 ( 2.977 10.026 0.000) 10.458 4.910 ( 17.905 -0.786 0.000) 17.922 5.400 ( 4.998 7.299 0.000) 8.846 5.572 ( -5.614 4.997 0.000) 7.516 6.213 ( 4.430 2.574 0.000) 5.124 6.829 ( -4.414 1.872 0.000) 4.795 11.406 ( 15.543 -29.625 0.000) 33.455 11.718 ( 7.102 -8.701 0.000) 11.232 13.205 ( -25.410 -14.527 0.000) 29.269 14.162 ( -25.458 -33.220 0.000) 41.853 16.684 ( 5.856 26.874 0.000) 27.504 16.883 ( 4.057 19.595 0.000) 20.010 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 19.636 6.088 0.000) 20.558 2.749 ( 16.140 5.880 0.000) 17.178 3.111 ( 8.710 -18.885 0.000) 20.797 3.413 ( 0.288 4.684 0.000) 4.693 3.533 ( -8.483 10.751 0.000) 13.695 3.849 ( -11.449 -13.875 0.000) 17.989 4.626 ( 9.627 12.192 0.000) 15.535 5.155 ( 4.170 1.452 0.000) 4.415 5.494 ( -0.155 6.565 0.000) 6.566 5.509 ( 5.315 5.881 0.000) 7.927 6.311 ( 5.505 2.226 0.000) 5.938 6.719 ( -6.501 2.259 0.000) 6.882 11.672 ( 11.482 -17.663 0.000) 21.067 12.010 ( 21.554 -28.760 0.000) 35.940 12.711 ( -23.667 -13.452 0.000) 27.223 13.628 ( -27.776 -37.269 0.000) 46.481 16.786 ( 4.460 28.668 0.000) 29.013 16.930 ( 0.695 23.271 0.000) 23.281 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 13.778 1.164 0.000) 13.827 2.994 ( 5.633 1.289 0.000) 5.778 3.224 ( 2.472 -3.527 0.000) 4.307 3.355 ( -9.109 9.481 0.000) 13.147 3.438 ( 5.923 -5.165 0.000) 7.859 3.623 ( -10.948 -13.734 0.000) 17.563 4.850 ( 12.001 11.728 0.000) 16.780 5.073 ( -9.421 8.621 0.000) 12.770 5.559 ( 3.760 3.328 0.000) 5.021 5.584 ( 1.544 3.836 0.000) 4.136 6.435 ( 6.795 2.089 0.000) 7.109 6.578 ( -7.356 2.214 0.000) 7.682 11.927 ( 14.866 -12.895 0.000) 19.679 12.274 ( -19.829 -12.687 0.000) 23.540 12.506 ( 26.980 -37.843 0.000) 46.476 13.063 ( -28.474 -39.268 0.000) 48.506 16.864 ( 3.369 28.303 0.000) 28.502 16.917 ( -1.793 26.329 0.000) 26.389 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 17.799 17.799 0.000) 25.172 2.226 ( 14.040 14.040 0.000) 19.855 2.646 ( -1.682 -1.682 0.000) 2.378 3.272 ( 12.810 12.810 0.000) 18.117 3.912 ( -4.190 -4.190 0.000) 5.925 4.119 ( -7.512 -7.512 0.000) 10.624 4.577 ( 3.534 3.534 0.000) 4.998 4.635 ( 13.446 13.446 0.000) 19.016 5.442 ( 5.713 5.713 0.000) 8.079 5.680 ( -0.781 -0.781 0.000) 1.104 6.197 ( 3.619 3.619 0.000) 5.118 6.898 ( -0.696 -0.696 0.000) 0.985 10.855 ( -5.642 -5.642 0.000) 7.979 11.598 ( -2.444 -2.444 0.000) 3.457 13.320 ( -21.919 -21.919 0.000) 30.998 14.075 ( -28.956 -28.956 0.000) 40.951 16.914 ( 15.020 15.020 0.000) 21.241 17.041 ( 11.917 11.917 0.000) 16.853 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 17.617 12.520 0.000) 21.613 2.464 ( 9.065 -3.954 0.000) 9.890 2.751 ( 11.692 4.068 0.000) 12.380 3.461 ( 5.643 6.417 0.000) 8.545 3.734 ( -10.977 -10.629 0.000) 15.280 3.968 ( -8.293 3.519 0.000) 9.009 4.677 ( 7.174 8.923 0.000) 11.449 4.953 ( 16.077 5.738 0.000) 17.070 5.546 ( 4.776 6.834 0.000) 8.337 5.652 ( -1.873 3.132 0.000) 3.649 6.272 ( 3.939 3.142 0.000) 5.039 6.857 ( -3.528 0.605 0.000) 3.580 10.886 ( 8.045 -19.894 0.000) 21.459 11.581 ( 1.145 -5.995 0.000) 6.103 12.856 ( -23.968 -20.081 0.000) 31.268 13.486 ( -29.986 -33.937 0.000) 45.286 17.154 ( 9.349 19.824 0.000) 21.918 17.238 ( 7.779 15.632 0.000) 17.460 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 8.113 -16.040 0.000) 17.976 2.659 ( 13.095 5.008 0.000) 14.020 3.025 ( 13.986 8.798 0.000) 16.523 3.504 ( -0.558 4.056 0.000) 4.094 3.522 ( -9.589 -10.835 0.000) 14.469 3.786 ( -9.674 6.975 0.000) 11.926 4.863 ( 10.901 11.911 0.000) 16.146 5.211 ( 8.386 4.604 0.000) 9.567 5.618 ( -0.919 5.795 0.000) 5.867 5.630 ( 3.378 5.882 0.000) 6.783 6.360 ( 5.015 2.420 0.000) 5.569 6.758 ( -6.195 1.425 0.000) 6.357 11.145 ( 17.173 -27.943 0.000) 32.799 11.660 ( 7.097 -11.742 0.000) 13.720 12.386 ( -22.693 -18.784 0.000) 29.459 12.884 ( -30.015 -36.502 0.000) 47.258 17.300 ( 5.445 22.252 0.000) 22.909 17.354 ( 3.897 18.827 0.000) 19.226 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 6.344 -17.795 0.000) 18.892 2.828 ( 2.927 -8.057 0.000) 8.572 3.268 ( 9.292 7.643 0.000) 12.032 3.378 ( -4.552 -2.677 0.000) 5.281 3.483 ( 0.337 5.001 0.000) 5.012 3.592 ( -9.218 7.772 0.000) 12.057 5.083 ( 10.448 11.754 0.000) 15.726 5.245 ( -4.580 8.784 0.000) 9.906 5.639 ( 2.453 4.621 0.000) 5.232 5.668 ( 0.196 4.496 0.000) 4.500 6.476 ( 6.671 1.892 0.000) 6.934 6.620 ( -7.387 1.720 0.000) 7.584 11.538 ( 21.065 -26.620 0.000) 33.947 11.884 ( 16.063 -22.257 0.000) 27.448 11.954 ( -20.766 -19.609 0.000) 28.561 12.313 ( -26.193 -34.239 0.000) 43.109 17.377 ( 2.423 22.568 0.000) 22.698 17.397 ( 0.529 21.264 0.000) 21.271 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -3.932 -3.932 0.000) 5.561 2.576 ( 9.482 9.482 0.000) 13.410 2.968 ( 13.841 13.841 0.000) 19.574 3.505 ( -10.010 -10.010 0.000) 14.157 3.549 ( 2.420 2.420 0.000) 3.423 3.986 ( -2.652 -2.652 0.000) 3.750 4.875 ( 11.031 11.031 0.000) 15.601 5.131 ( 11.038 11.038 0.000) 15.610 5.662 ( 4.763 4.763 0.000) 6.736 5.701 ( 1.847 1.847 0.000) 2.613 6.334 ( 3.095 3.095 0.000) 4.377 6.842 ( -2.269 -2.269 0.000) 3.209 10.643 ( -4.383 -4.383 0.000) 6.198 11.481 ( -3.688 -3.688 0.000) 5.216 12.425 ( -22.341 -22.341 0.000) 31.595 12.818 ( -32.850 -32.850 0.000) 46.457 17.476 ( 12.623 12.623 0.000) 17.851 17.503 ( 10.930 10.930 0.000) 15.458 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 2.377 -11.842 0.000) 12.078 2.671 ( -0.694 -4.897 0.000) 4.946 3.244 ( 12.959 11.884 0.000) 17.583 3.387 ( -1.213 -1.124 0.000) 1.653 3.566 ( -0.277 2.117 0.000) 2.135 3.883 ( -6.925 2.064 0.000) 7.226 5.107 ( 11.747 12.505 0.000) 17.157 5.339 ( 8.525 7.807 0.000) 11.560 5.727 ( 0.775 5.177 0.000) 5.234 5.735 ( 2.504 4.592 0.000) 5.230 6.402 ( 3.976 1.762 0.000) 4.349 6.765 ( -5.404 -1.040 0.000) 5.503 10.701 ( 9.794 -15.430 0.000) 18.276 11.448 ( 0.720 -9.563 0.000) 9.590 11.983 ( -22.217 -20.811 0.000) 30.442 12.190 ( -28.940 -32.778 0.000) 43.726 17.668 ( 6.848 14.726 0.000) 16.240 17.675 ( 6.337 13.337 0.000) 14.766 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 6.590 -16.038 0.000) 17.339 2.577 ( -7.204 -14.962 0.000) 16.606 3.422 ( 3.079 5.328 0.000) 6.154 3.440 ( 4.191 8.670 0.000) 9.630 3.579 ( 4.053 4.372 0.000) 5.962 3.727 ( -8.415 5.195 0.000) 9.889 5.320 ( 8.847 11.789 0.000) 14.740 5.425 ( -0.729 9.057 0.000) 9.086 5.742 ( 1.078 5.702 0.000) 5.803 5.760 ( -0.086 4.609 0.000) 4.610 6.502 ( 6.089 0.513 0.000) 6.111 6.637 ( -7.008 -0.212 0.000) 7.011 11.012 ( 20.686 -22.761 0.000) 30.756 11.493 ( -26.225 -24.802 0.000) 36.096 11.523 ( 7.052 -16.013 0.000) 17.498 11.743 ( -15.575 -23.508 0.000) 28.199 17.757 ( 2.182 15.435 0.000) 15.589 17.758 ( 2.038 14.896 0.000) 15.035 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -4.236 -4.236 0.000) 5.990 2.496 ( -10.818 -10.818 0.000) 15.300 3.443 ( 4.857 4.857 0.000) 6.868 3.475 ( 10.686 10.686 0.000) 15.112 3.592 ( 0.597 0.597 0.000) 0.844 3.876 ( -2.366 -2.366 0.000) 3.346 5.351 ( 11.460 11.460 0.000) 16.207 5.496 ( 7.079 7.079 0.000) 10.011 5.810 ( 2.873 2.873 0.000) 4.063 5.820 ( 3.793 3.793 0.000) 5.363 6.435 ( 1.903 1.903 0.000) 2.691 6.712 ( -4.188 -4.188 0.000) 5.923 10.546 ( -0.188 -0.188 0.000) 0.265 11.289 ( -5.894 -5.894 0.000) 8.336 11.574 ( -27.634 -27.634 0.000) 39.080 11.597 ( -18.190 -18.190 0.000) 25.725 17.887 ( 7.917 7.917 0.000) 11.196 17.894 ( 8.071 8.071 0.000) 11.414 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 3.248 -9.969 0.000) 10.485 2.292 ( -8.829 -12.692 0.000) 15.461 3.532 ( 3.484 4.842 0.000) 5.965 3.576 ( -0.926 4.055 0.000) 4.160 3.672 ( 7.698 5.561 0.000) 9.497 3.801 ( -5.093 2.307 0.000) 5.591 5.540 ( 6.647 9.632 0.000) 11.703 5.590 ( 1.620 7.010 0.000) 7.194 5.851 ( 1.326 4.564 0.000) 4.752 5.863 ( 0.453 6.088 0.000) 6.105 6.496 ( 4.482 -0.930 0.000) 4.578 6.606 ( -5.986 -2.835 0.000) 6.624 10.683 ( 13.389 -9.857 0.000) 16.626 11.054 ( -23.040 -18.224 0.000) 29.376 11.232 ( 0.641 -12.639 0.000) 12.655 11.329 ( -9.169 -17.972 0.000) 20.176 17.993 ( 2.762 8.698 0.000) 9.126 17.997 ( 2.397 8.734 0.000) 9.057 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -1.801 -1.801 0.000) 2.547 2.096 ( -6.466 -6.466 0.000) 9.144 3.600 ( 1.973 1.973 0.000) 2.790 3.615 ( 0.423 0.423 0.000) 0.598 3.776 ( 3.997 3.997 0.000) 5.652 3.820 ( -0.463 -0.463 0.000) 0.655 5.678 ( 3.731 3.731 0.000) 5.277 5.688 ( 2.455 2.455 0.000) 3.472 5.937 ( 3.571 3.571 0.000) 5.049 5.957 ( 2.273 2.273 0.000) 3.214 6.485 ( 0.626 0.626 0.000) 0.886 6.534 ( -3.787 -3.787 0.000) 5.356 10.617 ( 2.828 2.828 0.000) 3.999 10.765 ( -11.141 -11.141 0.000) 15.756 11.047 ( -5.094 -5.094 0.000) 7.204 11.063 ( -7.384 -7.384 0.000) 10.442 18.108 ( 2.920 2.920 0.000) 4.129 18.110 ( 2.729 2.729 0.000) 3.860 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 0.000 20.296) 20.296 0.403 ( -0.000 0.000 20.296) 20.296 0.700 ( -0.000 0.000 35.704) 35.704 2.941 ( 0.000 0.000 -1.954) 1.954 2.941 ( 0.000 0.000 -1.954) 1.954 3.512 ( 0.000 0.000 0.654) 0.654 3.512 ( -0.000 0.000 0.654) 0.654 5.262 ( -0.000 0.000 -8.507) 8.507 5.918 ( 0.000 0.000 -0.587) 0.587 5.918 ( -0.000 0.000 -0.587) 0.587 6.834 ( 0.000 0.000 2.461) 2.461 6.946 ( -0.000 0.000 -0.253) 0.253 11.249 ( -0.000 0.000 -0.098) 0.098 11.249 ( 0.000 0.000 -0.098) 0.098 11.784 ( 0.000 0.000 0.217) 0.217 15.873 ( -0.000 0.000 -0.171) 0.171 15.873 ( -0.000 0.000 -0.171) 0.171 17.150 ( 0.000 0.000 0.362) 0.362 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 11.537 0.000 15.850) 19.605 0.740 ( 25.588 0.000 10.950) 27.833 1.161 ( 37.706 0.000 17.041) 41.378 3.004 ( 6.231 0.000 -1.966) 6.533 3.383 ( 20.777 0.000 -28.848) 35.551 3.502 ( -0.942 0.000 0.689) 1.167 3.715 ( 18.551 0.000 -1.956) 18.654 5.141 ( -13.904 0.000 -4.711) 14.680 5.599 ( -24.202 0.000 16.491) 29.287 5.883 ( -3.450 0.000 -0.582) 3.499 6.183 ( -9.309 0.000 24.584) 26.287 6.937 ( -0.908 0.000 -0.334) 0.967 11.338 ( 8.843 0.000 -0.102) 8.843 11.774 ( -0.929 0.000 0.238) 0.959 13.245 ( 89.104 0.000 -79.562) 119.456 15.794 ( -9.215 0.000 0.131) 9.216 15.823 ( -4.975 0.000 -0.173) 4.978 16.656 ( -28.650 0.000 22.488) 36.421 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 20.340 0.000 3.577) 20.653 1.273 ( 26.702 0.000 6.099) 27.390 1.948 ( 38.556 0.000 7.280) 39.237 3.180 ( 11.073 0.000 -2.038) 11.259 3.474 ( -1.823 0.000 0.857) 2.014 3.650 ( 7.616 0.000 -26.568) 27.638 4.127 ( 22.184 0.000 1.347) 22.225 4.810 ( -15.073 0.000 2.097) 15.218 5.342 ( -6.580 0.000 6.571) 9.299 5.781 ( -6.786 0.000 -0.571) 6.810 6.145 ( 1.094 0.000 13.465) 13.509 6.909 ( -1.936 0.000 -0.433) 1.983 11.596 ( 16.762 0.000 -0.113) 16.763 11.753 ( -0.970 0.000 0.280) 1.009 14.197 ( 13.709 0.000 -30.342) 33.295 15.560 ( -8.145 0.000 -8.590) 11.838 15.675 ( -9.884 0.000 -0.175) 9.886 16.343 ( -5.570 0.000 12.324) 13.524 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 24.689 0.000 -3.538) 24.942 1.783 ( 24.030 0.000 3.922) 24.348 2.639 ( 29.614 0.000 2.797) 29.745 3.394 ( 2.493 0.000 -1.755) 3.049 3.470 ( 8.897 0.000 0.781) 8.931 3.730 ( 1.393 0.000 -21.262) 21.308 4.548 ( -2.088 0.000 5.695) 6.065 4.605 ( 15.124 0.000 -2.463) 15.324 5.255 ( -2.077 0.000 3.621) 4.174 5.614 ( -9.897 0.000 -0.555) 9.913 6.184 ( 2.577 0.000 10.041) 10.367 6.857 ( -3.233 0.000 -0.447) 3.264 11.746 ( 0.590 0.000 0.246) 0.639 11.996 ( 22.967 0.000 -0.126) 22.968 14.047 ( -21.350 0.000 1.350) 21.393 15.430 ( -14.638 0.000 -0.177) 14.639 15.570 ( 6.141 0.000 -18.322) 19.324 16.294 ( -1.154 0.000 4.917) 5.050 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 25.407 0.000 -6.577) 26.244 2.225 ( 20.172 0.000 2.582) 20.337 3.098 ( 15.986 0.000 -0.491) 15.994 3.337 ( -4.499 0.000 0.235) 4.505 3.733 ( -0.658 0.000 -16.137) 16.151 3.761 ( 16.404 0.000 -0.901) 16.428 4.373 ( -8.850 0.000 -2.682) 9.248 5.027 ( 19.518 0.000 3.721) 19.869 5.279 ( 4.700 0.000 3.850) 6.076 5.388 ( -12.668 0.000 -0.541) 12.680 6.246 ( 3.601 0.000 7.848) 8.634 6.778 ( -4.683 0.000 -0.053) 4.683 11.790 ( 4.097 0.000 0.097) 4.099 12.498 ( 26.965 0.000 -0.140) 26.965 13.540 ( -27.201 0.000 4.074) 27.504 15.092 ( -19.106 0.000 -0.178) 19.106 15.707 ( 6.730 0.000 -12.155) 13.894 16.261 ( -2.565 0.000 1.666) 3.059 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 23.751 0.000 -7.370) 24.869 2.586 ( 15.995 0.000 1.663) 16.082 3.228 ( -6.472 0.000 0.476) 6.490 3.264 ( 0.059 0.000 -4.256) 4.256 3.734 ( 2.194 0.000 -11.000) 11.216 4.101 ( 17.467 0.000 -0.788) 17.485 4.195 ( -9.075 0.000 -4.827) 10.279 5.111 ( -14.969 0.000 -0.538) 14.978 5.350 ( 12.581 0.000 3.283) 13.002 5.422 ( 8.326 0.000 4.938) 9.680 6.329 ( 4.709 0.000 6.073) 7.685 6.672 ( -5.819 0.000 0.976) 5.900 11.921 ( 9.340 0.000 -0.049) 9.340 13.007 ( -25.572 0.000 2.313) 25.676 13.057 ( 28.656 0.000 -0.152) 28.656 14.670 ( -23.083 0.000 -0.174) 23.083 15.834 ( 6.126 0.000 -6.618) 9.018 16.187 ( -4.712 0.000 -0.061) 4.712 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 19.987 0.000 -7.099) 21.211 2.866 ( 12.135 0.000 1.060) 12.181 3.075 ( -8.950 0.000 0.700) 8.977 3.117 ( -13.324 0.000 -6.544) 14.844 3.841 ( 7.669 0.000 -7.799) 10.938 4.012 ( -9.133 0.000 -6.514) 11.218 4.452 ( 17.517 0.000 -0.643) 17.529 4.794 ( -16.642 0.000 -0.563) 16.652 5.528 ( 5.121 0.000 3.729) 6.335 5.548 ( 3.125 0.000 4.798) 5.725 6.433 ( 5.655 0.000 4.328) 7.121 6.552 ( -6.144 0.000 2.541) 6.648 12.169 ( 15.460 0.000 0.088) 15.460 12.536 ( -21.242 0.000 0.821) 21.258 13.629 ( 28.283 0.000 -0.161) 28.284 14.176 ( -26.273 0.000 -0.169) 26.274 15.956 ( 6.178 0.000 -3.356) 7.030 16.079 ( -5.974 0.000 -1.460) 6.150 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 9.647 9.647 11.315) 17.724 0.876 ( 17.025 17.025 7.476) 25.211 1.523 ( 29.120 29.120 12.149) 42.936 2.897 ( -2.089 -2.089 -1.146) 3.168 3.542 ( 8.147 8.147 -12.709) 17.154 3.677 ( 7.997 7.997 0.654) 11.329 3.825 ( 14.735 14.735 -17.165) 26.997 4.999 ( -13.249 -13.249 0.019) 18.737 5.436 ( -8.833 -8.833 10.046) 16.030 5.950 ( 1.592 1.592 -0.961) 2.447 6.092 ( -4.528 -4.528 20.932) 21.890 6.930 ( -0.661 -0.661 -0.435) 1.031 11.200 ( -2.370 -2.370 0.220) 3.359 11.762 ( -1.160 -1.160 0.262) 1.662 13.936 ( 39.939 39.939 -58.524) 81.334 15.671 ( -10.135 -10.135 -0.245) 14.335 15.789 ( -4.684 -4.684 -1.614) 6.818 16.523 ( -7.460 -7.460 17.716) 20.619 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 19.291 8.095 1.326) 20.963 1.324 ( 25.111 6.874 4.134) 26.361 2.157 ( 32.256 18.365 6.915) 37.756 2.956 ( 6.802 -13.324 -1.393) 15.024 3.588 ( -1.445 11.680 -2.263) 11.984 3.893 ( 10.434 13.051 -15.076) 22.506 4.158 ( 18.909 4.270 -3.881) 19.770 4.715 ( -13.505 -8.704 0.751) 16.085 5.309 ( -4.653 -2.516 3.274) 6.221 5.864 ( -7.710 6.703 3.450) 10.783 6.103 ( 3.149 -4.029 11.116) 12.236 6.908 ( -1.587 -0.056 -0.673) 1.725 11.319 ( 12.737 -19.275 0.109) 23.103 11.735 ( -1.281 -1.712 0.285) 2.157 14.314 ( -2.864 3.628 -12.331) 13.169 15.437 ( -12.526 -15.908 -1.364) 20.294 15.736 ( 2.140 12.775 -15.973) 20.565 16.463 ( 0.448 9.380 8.339) 12.558 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 23.965 6.357 -4.425) 25.185 1.822 ( 24.022 4.283 2.592) 24.538 2.749 ( 25.720 10.106 2.948) 27.791 3.132 ( 10.161 -18.910 -2.685) 21.634 3.535 ( -3.479 11.611 -0.330) 12.126 4.031 ( 4.444 17.163 -15.844) 23.777 4.472 ( -9.733 -7.714 0.374) 12.425 4.590 ( 21.752 -0.592 2.213) 21.872 5.246 ( -1.275 -0.231 1.328) 1.855 5.690 ( -9.470 6.495 2.783) 11.815 6.170 ( 3.494 -1.316 8.218) 9.026 6.864 ( -2.951 0.583 -0.820) 3.118 11.646 ( 15.531 -23.700 -0.106) 28.336 11.739 ( 5.669 -5.988 0.221) 8.249 13.995 ( -24.025 -6.533 4.511) 25.303 15.150 ( -16.561 -22.534 -0.405) 27.968 15.860 ( 8.115 24.008 -18.218) 31.211 16.490 ( 1.349 15.344 3.634) 15.826 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 24.692 4.860 -6.847) 26.081 2.267 ( 20.388 4.103 1.605) 20.859 3.147 ( 14.069 3.912 -0.166) 14.604 3.324 ( 6.958 -18.345 -5.636) 20.413 3.460 ( -3.272 9.405 1.086) 10.017 4.122 ( 5.945 16.329 -9.913) 20.006 4.277 ( -9.395 -8.578 -2.168) 12.905 5.014 ( 18.983 -1.413 5.018) 19.686 5.267 ( 2.599 0.901 0.153) 2.755 5.497 ( -8.840 8.308 2.281) 12.344 6.244 ( 3.975 -0.162 6.667) 7.764 6.789 ( -4.552 0.998 -0.500) 4.687 11.743 ( 3.860 -5.202 0.044) 6.478 12.147 ( 25.517 -29.364 -0.200) 38.902 13.469 ( -27.264 -7.343 4.400) 28.576 14.775 ( -20.937 -26.749 -0.162) 33.969 16.014 ( 7.101 26.196 -11.434) 29.451 16.498 ( -0.756 19.067 1.236) 19.122 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 22.755 3.188 -7.377) 24.132 2.631 ( 16.015 4.249 0.696) 16.583 3.278 ( -3.615 2.639 -4.763) 6.536 3.330 ( -2.902 5.854 -0.320) 6.542 3.495 ( 6.647 -14.703 -3.356) 16.481 4.079 ( -9.946 -10.273 -3.884) 14.817 4.311 ( 12.290 14.109 -4.067) 19.148 5.157 ( -10.055 3.352 1.319) 10.681 5.364 ( 11.583 1.602 1.752) 11.823 5.467 ( 5.341 4.519 4.061) 8.090 6.332 ( 4.897 0.330 5.278) 7.208 6.684 ( -5.844 1.107 0.510) 5.970 11.869 ( 9.016 -5.395 -0.072) 10.508 12.683 ( 27.489 -32.001 -0.348) 42.188 12.940 ( -24.942 -7.082 2.466) 26.045 14.320 ( -24.533 -30.023 -0.155) 38.772 16.145 ( 6.159 26.599 -6.332) 28.028 16.457 ( -3.273 22.111 -0.226) 22.353 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 17.451 0.637 -7.114) 18.857 2.898 ( 9.334 2.750 -1.247) 9.810 3.137 ( -7.849 4.520 -3.455) 9.694 3.190 ( -9.650 7.396 -0.556) 12.171 3.671 ( 9.894 -13.435 -4.206) 17.207 3.875 ( -10.377 -11.812 -4.489) 16.351 4.593 ( 15.155 11.215 -1.923) 18.951 4.895 ( -14.668 8.401 -0.723) 16.919 5.539 ( 5.117 1.013 3.339) 6.193 5.563 ( 2.552 1.646 3.978) 5.004 6.439 ( 5.825 0.654 3.744) 6.955 6.561 ( -6.280 0.951 2.052) 6.675 12.110 ( 15.173 -5.892 0.080) 16.277 12.472 ( -20.938 -6.430 0.785) 21.917 13.249 ( 28.194 -32.996 -0.151) 43.401 13.803 ( -27.040 -32.245 -0.163) 42.082 16.264 ( 5.760 26.049 -3.329) 26.885 16.373 ( -5.007 24.516 -1.539) 25.069 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 16.732 16.732 -2.871) 23.836 1.573 ( 17.318 17.318 1.720) 24.552 2.584 ( 22.629 22.629 4.967) 32.385 2.789 ( -3.077 -3.077 0.869) 4.437 3.807 ( 5.557 5.557 -4.129) 8.877 4.106 ( 12.783 12.783 0.737) 18.093 4.309 ( 9.285 9.285 -11.705) 17.590 4.503 ( -11.622 -11.622 -1.592) 16.513 5.267 ( -1.351 -1.351 -0.327) 1.938 5.953 ( -3.076 -3.076 15.977) 16.558 6.041 ( 2.894 2.894 -1.795) 4.469 6.903 ( -0.658 -0.658 -1.236) 1.547 11.066 ( -4.308 -4.308 0.717) 6.134 11.693 ( -2.156 -2.156 0.286) 3.063 14.185 ( -15.595 -15.595 4.357) 22.481 15.063 ( -20.248 -20.248 -0.322) 28.636 16.065 ( 17.301 17.301 -21.705) 32.707 16.650 ( 8.716 8.716 4.416) 13.094 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 21.518 13.565 -5.686) 26.065 1.968 ( 21.102 10.433 0.495) 23.546 2.810 ( 4.541 -11.072 1.490) 12.060 3.009 ( 18.646 13.361 1.360) 22.979 3.806 ( -3.372 12.999 -0.550) 13.441 4.271 ( -11.164 -11.046 -3.220) 16.031 4.323 ( 5.683 12.697 -8.037) 16.066 4.586 ( 19.402 0.116 2.620) 19.579 5.268 ( 1.648 2.598 -2.418) 3.913 5.819 ( -7.834 5.139 9.406) 13.276 6.144 ( 5.255 -0.673 2.237) 5.751 6.876 ( -2.150 0.457 -1.699) 2.778 11.134 ( 9.936 -21.445 0.480) 23.640 11.665 ( -0.139 -3.594 0.261) 3.606 13.766 ( -24.731 -16.188 6.124) 30.186 14.638 ( -22.492 -27.566 -0.239) 35.579 16.368 ( 12.796 24.367 -15.962) 31.816 16.801 ( 6.237 14.758 2.175) 16.169 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 22.279 10.329 -6.859) 25.496 2.381 ( 19.607 6.806 -0.331) 20.757 2.939 ( 7.731 -15.397 0.714) 17.244 3.288 ( 8.632 6.400 -2.990) 11.154 3.709 ( -6.080 12.858 2.068) 14.373 4.058 ( -10.286 -11.189 -1.466) 15.269 4.417 ( 5.653 12.773 -6.610) 15.453 4.978 ( 17.847 -1.644 5.470) 18.739 5.331 ( 4.250 5.114 -3.276) 7.413 5.666 ( -6.941 7.885 5.647) 11.927 6.243 ( 4.806 0.206 3.198) 5.776 6.813 ( -4.140 1.278 -1.573) 4.609 11.405 ( 15.318 -29.391 -0.023) 33.143 11.720 ( 7.078 -8.722 0.225) 11.235 13.246 ( -26.498 -14.855 4.111) 30.655 14.160 ( -25.432 -33.223 -0.140) 41.839 16.580 ( 8.660 27.763 -9.959) 30.740 16.895 ( 3.133 19.305 0.677) 19.569 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 19.828 6.713 -6.823) 22.018 2.733 ( 15.213 4.396 -1.699) 15.926 3.093 ( 6.987 -14.913 -1.465) 16.534 3.365 ( 0.426 2.644 -4.730) 5.435 3.569 ( -7.686 10.458 3.343) 13.402 3.850 ( -10.766 -10.497 0.203) 15.038 4.585 ( 10.998 13.138 -3.833) 17.557 5.206 ( 1.391 1.614 4.457) 4.940 5.427 ( 6.752 4.673 -2.161) 8.491 5.588 ( 0.127 7.014 3.759) 7.959 6.342 ( 5.312 0.732 3.059) 6.174 6.713 ( -5.847 1.595 -0.644) 6.095 11.670 ( 11.533 -17.728 -0.186) 21.150 12.010 ( 21.400 -28.550 0.033) 35.680 12.732 ( -24.477 -13.647 2.141) 28.106 13.627 ( -27.774 -37.257 -0.122) 46.471 16.725 ( 6.126 28.892 -5.912) 30.120 16.926 ( 0.021 23.103 -0.529) 23.109 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 13.458 1.874 -6.625) 15.117 2.942 ( 2.766 -0.673 -5.358) 6.067 3.195 ( 4.934 -0.268 -2.030) 5.342 3.337 ( -5.985 2.923 -2.862) 7.250 3.473 ( 2.867 0.038 3.797) 4.758 3.633 ( -10.493 -9.463 0.962) 14.163 4.831 ( 12.982 12.117 -1.951) 17.865 5.077 ( -10.903 9.215 0.061) 14.276 5.569 ( 5.326 2.172 1.744) 6.010 5.615 ( 0.516 3.446 2.743) 4.434 6.458 ( 6.204 1.104 2.193) 6.672 6.587 ( -6.575 1.463 0.804) 6.784 11.927 ( 15.076 -12.909 0.060) 19.848 12.280 ( -20.060 -12.797 0.674) 23.804 12.506 ( 26.673 -37.699 0.008) 46.181 13.062 ( -28.462 -39.249 -0.116) 48.482 16.830 ( 4.392 28.246 -3.408) 28.788 16.900 ( -2.517 26.188 -1.774) 26.368 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 17.894 17.894 -6.117) 26.035 2.220 ( 13.828 13.828 -0.650) 19.566 2.683 ( -1.084 -1.084 3.710) 4.015 3.258 ( 10.120 10.120 -2.218) 14.483 3.945 ( -1.758 -1.758 2.938) 3.849 4.066 ( -6.838 -6.838 -3.722) 10.362 4.573 ( 5.146 5.146 -1.030) 7.351 4.643 ( 13.464 13.464 0.794) 19.058 5.346 ( 4.918 4.918 -4.640) 8.361 5.855 ( -1.551 -1.551 12.629) 12.818 6.172 ( 3.482 3.482 -2.543) 5.542 6.873 ( -0.970 -0.970 -2.507) 2.858 10.861 ( -5.750 -5.750 0.621) 8.155 11.601 ( -2.467 -2.467 0.234) 3.497 13.370 ( -22.755 -22.755 5.002) 32.567 14.073 ( -28.915 -28.915 -0.226) 40.893 16.787 ( 17.393 17.393 -11.746) 27.258 17.061 ( 11.127 11.127 1.026) 15.770 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 18.007 13.365 -5.863) 23.179 2.469 ( 10.195 -0.989 0.414) 10.251 2.777 ( 10.143 2.440 2.685) 10.773 3.378 ( 1.665 1.235 -7.726) 7.999 3.796 ( -8.633 -6.239 5.533) 12.003 3.978 ( -5.452 5.071 1.389) 7.574 4.659 ( 6.663 11.666 -1.917) 13.570 4.984 ( 16.828 3.541 2.891) 17.438 5.449 ( 5.040 6.247 -4.399) 9.153 5.791 ( -3.973 4.358 8.579) 10.410 6.259 ( 4.816 1.552 -1.117) 5.182 6.831 ( -3.367 0.183 -2.648) 4.287 10.889 ( 7.827 -19.875 0.245) 21.362 11.583 ( 1.106 -6.018 0.170) 6.121 12.888 ( -24.814 -20.592 3.212) 32.405 13.485 ( -29.952 -33.919 -0.134) 45.251 17.069 ( 11.139 20.820 -8.037) 24.942 17.243 ( 7.102 15.271 0.046) 16.842 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( 13.689 5.773 -4.838) 15.625 2.640 ( 7.621 -11.871 1.134) 14.152 3.024 ( 12.892 7.495 -0.141) 14.913 3.352 ( -2.959 -4.519 -8.774) 10.303 3.647 ( -6.281 -0.844 6.499) 9.077 3.827 ( -9.196 6.535 3.855) 11.922 4.843 ( 11.126 12.982 -2.020) 17.216 5.250 ( 8.025 3.486 3.696) 9.498 5.537 ( 3.932 5.923 -3.227) 7.808 5.724 ( -2.251 6.197 4.501) 7.983 6.360 ( 5.444 1.019 0.172) 5.541 6.740 ( -5.632 0.872 -1.903) 6.009 11.144 ( 17.091 -27.888 -0.078) 32.708 11.661 ( 7.065 -11.759 0.098) 13.719 12.403 ( -23.312 -18.996 1.735) 30.122 12.883 ( -30.015 -36.498 -0.108) 47.255 17.244 ( 6.649 22.535 -5.365) 24.100 17.346 ( 3.276 18.603 -0.951) 18.913 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 4.857 -14.006 -0.885) 14.851 2.794 ( 3.653 -5.495 -3.450) 7.446 3.245 ( 7.959 6.538 -2.552) 10.612 3.311 ( -0.780 -0.897 -5.102) 5.239 3.555 ( -1.709 4.081 5.802) 7.296 3.637 ( -8.744 6.952 4.365) 11.993 5.074 ( 11.210 12.250 -1.091) 16.641 5.258 ( -6.101 9.065 1.086) 10.980 5.629 ( 4.770 3.815 -0.101) 6.108 5.694 ( -1.700 4.350 1.972) 5.070 6.479 ( 6.457 0.934 0.264) 6.530 6.613 ( -6.765 1.025 -0.659) 6.874 11.538 ( 21.254 -26.653 0.004) 34.090 11.884 ( 15.578 -22.097 -0.021) 27.036 11.962 ( -20.774 -19.792 0.747) 28.703 12.312 ( -26.143 -34.193 -0.079) 43.042 17.342 ( 3.269 22.532 -3.490) 23.034 17.376 ( -0.143 21.103 -2.090) 21.206 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -2.508 -2.508 5.192) 6.288 2.540 ( 10.843 10.843 -3.832) 15.806 2.966 ( 12.975 12.975 -0.164) 18.350 3.328 ( -4.516 -4.516 -10.327) 12.143 3.702 ( -2.754 -2.754 8.258) 9.130 4.016 ( -2.139 -2.139 3.195) 4.400 4.880 ( 10.773 10.773 0.124) 15.236 5.141 ( 11.128 11.128 1.006) 15.770 5.566 ( 5.290 5.290 -3.717) 8.354 5.840 ( 0.681 0.681 8.141) 8.198 6.306 ( 3.076 3.076 -2.869) 5.211 6.811 ( -2.275 -2.275 -3.102) 4.468 10.644 ( -4.497 -4.497 0.114) 6.361 11.483 ( -3.709 -3.709 0.125) 5.247 12.447 ( -22.823 -22.823 2.187) 32.351 12.817 ( -32.842 -32.842 -0.098) 46.446 17.410 ( 13.522 13.522 -6.196) 20.102 17.500 ( 10.477 10.477 -0.697) 14.833 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 2.330 -9.652 6.585) 11.914 2.665 ( 0.782 -2.645 -0.835) 2.882 3.226 ( 12.068 11.331 -1.915) 16.664 3.289 ( 2.013 0.993 -7.238) 7.578 3.656 ( -2.179 0.865 6.596) 7.000 3.914 ( -7.303 1.375 3.254) 8.113 5.104 ( 11.516 12.971 -0.543) 17.354 5.358 ( 8.971 7.184 1.913) 11.651 5.654 ( 3.456 5.646 -2.770) 7.175 5.829 ( -1.564 4.217 4.840) 6.607 6.381 ( 4.528 1.036 -2.077) 5.088 6.738 ( -5.010 -1.251 -2.687) 5.821 10.701 ( 9.735 -15.470 -0.082) 18.279 11.449 ( 0.721 -9.543 0.101) 9.571 11.996 ( -22.677 -21.042 1.298) 30.963 12.189 ( -28.880 -32.757 -0.086) 43.670 17.619 ( 7.597 15.042 -4.700) 17.495 17.662 ( 5.816 13.045 -1.528) 14.364 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 5.441 -13.222 5.375) 15.275 2.601 ( -5.609 -12.073 2.472) 13.540 3.376 ( 5.195 6.396 -4.274) 9.282 3.410 ( 4.080 8.971 -3.204) 10.363 3.635 ( 1.803 3.337 5.056) 6.321 3.753 ( -8.162 4.030 2.904) 9.555 5.320 ( 9.398 12.228 -0.186) 15.423 5.441 ( -1.538 9.125 1.533) 9.380 5.719 ( 3.489 5.054 -1.197) 6.257 5.785 ( -2.785 4.666 1.510) 5.640 6.489 ( 6.183 -0.141 -1.358) 6.332 6.619 ( -6.582 -0.635 -1.785) 6.849 11.012 ( 20.760 -22.812 -0.072) 30.845 11.495 ( -25.884 -24.835 0.224) 35.872 11.525 ( 6.428 -16.170 0.208) 17.402 11.745 ( -15.531 -23.300 0.240) 28.002 17.721 ( 2.817 15.436 -3.492) 16.075 17.734 ( 1.468 14.728 -2.453) 15.003 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -3.302 -3.302 9.732) 10.795 2.534 ( -8.659 -8.659 3.767) 12.812 3.382 ( 6.748 6.748 -4.967) 10.758 3.449 ( 10.212 10.212 -2.704) 14.694 3.663 ( -0.271 -0.271 5.560) 5.573 3.890 ( -3.286 -3.286 1.783) 4.978 5.353 ( 11.664 11.664 0.025) 16.496 5.511 ( 7.227 7.227 1.522) 10.333 5.754 ( 4.196 4.196 -2.335) 6.377 5.888 ( 1.483 1.483 3.630) 4.192 6.408 ( 1.953 1.953 -2.794) 3.929 6.685 ( -4.046 -4.046 -2.736) 6.342 10.544 ( -0.227 -0.227 -0.177) 0.367 11.291 ( -5.838 -5.838 0.177) 8.258 11.571 ( -27.703 -27.703 -0.227) 39.178 11.607 ( -18.324 -18.324 1.027) 25.935 17.851 ( 8.424 8.424 -3.993) 12.564 17.867 ( 7.557 7.557 -2.221) 10.916 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 2.685 -8.046 10.100) 13.189 2.369 ( -7.121 -10.301 7.768) 14.736 3.511 ( 5.523 6.349 -2.140) 8.684 3.580 ( 0.201 7.282 -1.768) 7.496 3.683 ( 4.767 1.676 2.398) 5.594 3.799 ( -5.516 0.834 0.440) 5.596 5.549 ( 7.168 10.156 0.767) 12.455 5.608 ( 1.502 7.127 1.767) 7.495 5.823 ( 3.029 5.101 -1.777) 6.193 5.880 ( -2.177 4.751 0.719) 5.275 6.473 ( 4.703 -1.235 -2.337) 5.395 6.583 ( -5.800 -2.972 -2.331) 6.921 10.680 ( 13.391 -9.946 -0.217) 16.682 11.052 ( -23.052 -18.449 -0.194) 29.527 11.236 ( 0.742 -12.524 0.341) 12.551 11.335 ( -9.330 -17.797 0.603) 20.103 17.962 ( 2.797 8.783 -3.377) 9.817 17.966 ( 2.354 8.531 -2.855) 9.299 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -1.411 -1.411 12.420) 12.579 2.211 ( -5.163 -5.163 11.493) 13.616 3.612 ( 3.646 3.646 0.901) 5.234 3.654 ( -0.204 -0.204 3.594) 3.606 3.736 ( 3.795 3.795 -4.152) 6.786 3.792 ( -1.560 -1.560 -2.396) 3.257 5.696 ( 4.020 4.020 1.811) 5.966 5.708 ( 2.532 2.532 2.019) 4.111 5.916 ( 4.004 4.004 -1.918) 5.978 5.950 ( 1.301 1.301 -0.787) 2.001 6.460 ( 0.658 0.658 -2.609) 2.770 6.510 ( -3.833 -3.833 -2.473) 5.959 10.613 ( 2.720 2.720 -0.420) 3.870 10.759 ( -11.195 -11.195 -0.523) 15.840 11.053 ( -4.940 -4.940 0.618) 7.013 11.072 ( -7.385 -7.385 0.825) 10.477 18.077 ( 2.856 2.856 -3.241) 5.178 18.078 ( 2.750 2.750 -3.154) 5.008 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.000 -0.000 16.344) 16.344 0.756 ( 0.000 0.000 16.344) 16.344 1.337 ( 0.000 0.000 30.433) 30.433 2.892 ( 0.000 0.000 -2.993) 2.993 2.892 ( -0.000 0.000 -2.993) 2.993 3.527 ( 0.000 -0.000 0.856) 0.856 3.527 ( 0.000 0.000 0.856) 0.856 5.049 ( -0.000 0.000 -12.935) 12.935 5.904 ( 0.000 0.000 -0.839) 0.839 5.904 ( -0.000 0.000 -0.839) 0.839 6.889 ( -0.000 -0.000 2.870) 2.870 6.940 ( 0.000 0.000 -0.260) 0.260 11.247 ( -0.000 -0.000 -0.138) 0.138 11.247 ( 0.000 0.000 -0.138) 0.138 11.790 ( -0.000 -0.000 0.306) 0.306 15.869 ( 0.000 0.000 -0.242) 0.242 15.869 ( 0.000 0.000 -0.242) 0.242 17.159 ( -0.000 0.000 0.511) 0.511 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 7.554 0.000 19.279) 20.706 0.976 ( 19.168 0.000 12.551) 22.912 1.505 ( 20.416 0.000 16.970) 26.548 2.955 ( 6.227 0.000 -2.984) 6.905 3.030 ( 10.823 0.000 -10.711) 15.227 3.518 ( -0.869 0.000 0.887) 1.242 3.723 ( 18.037 0.000 1.472) 18.097 4.965 ( -8.321 0.000 -11.526) 14.216 5.731 ( -15.516 0.000 2.347) 15.693 5.869 ( -3.439 0.000 -0.833) 3.539 6.580 ( -15.720 0.000 14.398) 21.317 6.928 ( -0.994 0.000 -0.488) 1.108 11.336 ( 8.833 0.000 -0.144) 8.834 11.780 ( -0.854 0.000 0.328) 0.914 12.303 ( 77.638 0.000 -27.371) 82.322 15.790 ( -9.140 0.000 -0.322) 9.146 15.819 ( -4.978 0.000 -0.244) 4.984 16.879 ( -22.511 0.000 5.557) 23.187 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 7.993 0.000 12.291) 14.661 1.418 ( 23.505 0.000 8.285) 24.923 2.073 ( 31.851 0.000 3.949) 32.095 3.131 ( 11.004 0.000 -2.938) 11.390 3.228 ( 8.054 0.000 -16.401) 18.272 3.493 ( -1.556 0.000 1.007) 1.854 4.166 ( 24.506 0.000 2.885) 24.676 4.747 ( -11.977 0.000 -6.649) 13.699 5.447 ( -10.619 0.000 3.738) 11.257 5.767 ( -6.769 0.000 -0.816) 6.818 6.416 ( -3.191 0.000 12.765) 13.158 6.898 ( -2.038 0.000 -0.588) 2.122 11.593 ( 16.746 0.000 -0.159) 16.747 11.760 ( -0.947 0.000 0.395) 1.026 13.631 ( 49.176 0.000 -25.297) 55.301 15.458 ( -22.239 0.000 -3.124) 22.458 15.671 ( -9.887 0.000 -0.248) 9.891 16.508 ( -11.810 0.000 5.572) 13.059 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 17.209 0.000 -1.012) 17.239 1.878 ( 22.102 0.000 5.603) 22.801 2.664 ( 25.595 0.000 -1.636) 25.647 3.349 ( 4.515 0.000 -16.270) 16.885 3.354 ( 7.394 0.000 -2.280) 7.737 3.484 ( 4.348 0.000 0.704) 4.405 4.480 ( -7.383 0.000 -5.735) 9.349 4.700 ( 20.811 0.000 6.158) 21.703 5.317 ( -2.409 0.000 2.462) 3.444 5.600 ( -9.878 0.000 -0.794) 9.910 6.391 ( 0.164 0.000 10.281) 10.283 6.847 ( -3.087 0.000 -0.593) 3.144 11.752 ( 0.475 0.000 0.349) 0.589 11.993 ( 22.950 0.000 -0.179) 22.951 14.092 ( -6.358 0.000 3.511) 7.263 15.187 ( 2.778 0.000 -20.214) 20.404 15.425 ( -14.640 0.000 -0.251) 14.642 16.366 ( -4.383 0.000 2.624) 5.108 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 22.549 0.000 -8.535) 24.110 2.289 ( 18.825 0.000 3.738) 19.193 3.047 ( 12.048 0.000 -5.900) 13.415 3.343 ( -3.996 0.000 0.285) 4.006 3.425 ( 3.623 0.000 -13.416) 13.897 3.739 ( 16.347 0.000 -1.345) 16.402 4.284 ( -10.463 0.000 -5.907) 12.015 5.126 ( 19.074 0.000 6.261) 20.075 5.357 ( 6.369 0.000 3.735) 7.383 5.375 ( -12.655 0.000 -0.774) 12.679 6.412 ( 1.761 0.000 8.461) 8.642 6.777 ( -3.907 0.000 -0.136) 3.910 11.792 ( 3.877 0.000 0.141) 3.879 12.495 ( 26.949 0.000 -0.198) 26.950 13.651 ( -29.292 0.000 7.330) 30.195 15.088 ( -19.104 0.000 -0.251) 19.105 15.421 ( 14.299 0.000 -16.569) 21.886 16.285 ( -4.387 0.000 0.788) 4.457 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 23.569 0.000 -10.645) 25.861 2.627 ( 15.070 0.000 2.404) 15.261 3.133 ( -3.086 0.000 -9.231) 9.733 3.240 ( -6.228 0.000 0.676) 6.265 3.518 ( 6.036 0.000 -9.945) 11.633 4.067 ( -11.140 0.000 -7.927) 13.672 4.082 ( 17.681 0.000 -1.172) 17.720 5.098 ( -14.978 0.000 -0.771) 14.998 5.437 ( 12.356 0.000 5.544) 13.542 5.534 ( 9.340 0.000 5.960) 11.080 6.459 ( 2.956 0.000 6.788) 7.404 6.694 ( -4.328 0.000 1.073) 4.459 11.920 ( 9.271 0.000 -0.061) 9.271 13.054 ( 28.643 0.000 -0.214) 28.644 13.067 ( -28.024 0.000 3.701) 28.267 14.666 ( -23.077 0.000 -0.247) 23.079 15.676 ( 11.156 0.000 -9.103) 14.399 16.181 ( -6.119 0.000 -0.624) 6.150 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 20.640 0.000 -10.106) 22.981 2.892 ( 11.561 0.000 1.526) 11.661 2.956 ( -13.825 0.000 -9.497) 16.773 3.092 ( -8.614 0.000 1.002) 8.672 3.663 ( 8.325 0.000 -9.737) 12.810 3.850 ( -10.318 0.000 -9.667) 14.139 4.436 ( 17.665 0.000 -0.938) 17.690 4.781 ( -16.704 0.000 -0.811) 16.724 5.624 ( 5.993 0.000 5.875) 8.392 5.661 ( 2.518 0.000 6.375) 6.854 6.527 ( 3.747 0.000 4.940) 6.200 6.607 ( -4.240 0.000 2.911) 5.144 12.171 ( 15.950 0.000 0.154) 15.951 12.557 ( -22.654 0.000 1.276) 22.690 13.625 ( 28.273 0.000 -0.228) 28.274 14.172 ( -26.265 0.000 -0.239) 26.266 15.875 ( 9.020 0.000 -4.687) 10.165 16.042 ( -7.688 0.000 -2.209) 7.999 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.988 1.988 19.721) 19.920 1.045 ( 12.347 12.347 9.187) 19.731 1.757 ( 22.402 22.402 10.254) 33.299 2.869 ( -1.114 -1.114 -1.673) 2.298 3.237 ( 12.207 12.207 -13.168) 21.713 3.693 ( 8.035 8.035 0.885) 11.398 3.740 ( 9.447 9.447 0.911) 13.391 4.876 ( -8.626 -8.626 -9.670) 15.567 5.556 ( -11.501 -11.501 3.394) 16.615 5.927 ( 1.165 1.165 -1.380) 2.149 6.462 ( -8.034 -8.034 15.117) 18.911 6.920 ( -0.882 -0.882 -0.620) 1.394 11.205 ( -2.036 -2.036 0.310) 2.895 11.768 ( -1.123 -1.123 0.370) 1.631 13.085 ( 56.201 56.201 -30.485) 85.126 15.665 ( -10.206 -10.206 -0.346) 14.437 15.771 ( -8.092 -8.092 -0.623) 11.460 16.729 ( -11.138 -11.138 6.012) 16.859 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 8.376 3.071 9.365) 12.934 1.421 ( 22.592 3.366 5.466) 23.486 2.275 ( 27.166 17.171 3.727) 32.353 2.923 ( 5.758 -9.531 -1.857) 11.289 3.444 ( 7.616 12.186 -11.428) 18.360 3.710 ( 0.806 18.535 -2.317) 18.696 4.159 ( 24.326 -0.546 2.170) 24.429 4.660 ( -11.596 -8.133 -5.226) 15.097 5.365 ( -7.097 -5.556 2.299) 9.301 5.875 ( -6.021 7.852 -0.939) 9.939 6.358 ( -2.091 -5.381 12.614) 13.872 6.892 ( -1.879 -0.609 -0.929) 2.183 11.323 ( 12.437 -18.321 0.222) 22.145 11.742 ( -1.276 -1.703 0.402) 2.166 14.033 ( 31.413 28.055 -15.010) 44.712 15.383 ( -15.893 -8.832 -4.244) 18.671 15.533 ( -12.540 -8.815 -5.061) 16.142 16.576 ( -3.629 5.922 3.868) 7.949 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 17.643 4.332 -2.583) 18.350 1.882 ( 22.670 1.488 3.402) 22.972 2.775 ( 21.590 9.895 -1.526) 23.798 3.067 ( 7.879 -13.905 -3.488) 16.358 3.518 ( 0.070 11.912 -1.746) 12.039 3.775 ( 6.061 18.148 -9.238) 21.247 4.416 ( -9.210 -5.991 -4.063) 11.714 4.675 ( 23.043 -2.047 5.316) 23.737 5.279 ( -1.405 -2.315 1.631) 3.162 5.713 ( -9.630 9.239 -0.187) 13.347 6.354 ( 1.098 -3.728 9.573) 10.331 6.844 ( -2.938 -0.287 -1.135) 3.163 11.644 ( 15.682 -23.702 -0.069) 28.420 11.744 ( 5.188 -5.466 0.336) 7.543 14.122 ( -19.313 -2.170 8.770) 21.322 15.136 ( -14.581 -20.338 -1.487) 25.069 15.459 ( 10.437 21.331 -21.922) 32.319 16.542 ( -0.852 14.050 1.900) 14.203 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 22.326 4.308 -9.088) 24.487 2.304 ( 19.247 1.788 1.992) 19.433 3.093 ( 9.363 3.912 -6.808) 12.220 3.214 ( 6.808 -13.315 -3.999) 15.480 3.481 ( -3.092 11.833 1.117) 12.282 3.946 ( 10.809 13.778 -7.380) 19.004 4.220 ( -9.858 -5.167 -3.598) 11.697 5.116 ( 19.719 -1.055 5.638) 20.536 5.297 ( 1.127 -1.360 2.254) 2.864 5.522 ( -7.337 9.642 0.477) 12.125 6.390 ( 2.377 -2.169 7.642) 8.292 6.776 ( -3.818 -0.038 -0.776) 3.896 11.744 ( 3.689 -5.392 0.064) 6.534 12.144 ( 25.388 -29.004 -0.164) 38.546 13.583 ( -30.087 -7.442 7.152) 31.808 14.772 ( -20.897 -26.649 -0.161) 33.866 15.745 ( 14.327 27.538 -15.582) 34.733 16.515 ( -2.229 18.573 0.526) 18.714 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 22.708 3.162 -10.871) 25.373 2.643 ( 14.508 1.652 0.355) 14.607 3.145 ( -2.754 0.550 -8.261) 8.726 3.311 ( -0.926 0.034 -1.824) 2.046 3.441 ( 2.571 1.410 -1.744) 3.411 3.984 ( -10.513 -6.555 -5.393) 13.513 4.234 ( 14.462 11.971 -3.699) 19.134 5.162 ( -12.739 5.547 -0.553) 13.905 5.443 ( 12.827 -0.024 5.665) 14.022 5.550 ( 6.923 2.427 4.395) 8.552 6.447 ( 3.339 -1.193 6.067) 7.027 6.694 ( -4.343 0.045 0.439) 4.366 11.867 ( 8.977 -5.461 -0.095) 10.508 12.678 ( 27.356 -31.868 -0.202) 41.999 13.000 ( -27.241 -7.294 3.490) 28.416 14.316 ( -24.556 -29.976 -0.206) 38.751 15.994 ( 10.760 27.075 -8.714) 30.410 16.447 ( -4.582 21.857 -0.747) 22.344 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 18.364 0.670 -10.167) 21.001 2.835 ( 0.209 -2.113 -5.565) 5.956 3.066 ( -0.295 6.883 -2.673) 7.390 3.190 ( -8.349 7.631 0.092) 11.311 3.573 ( 8.548 -6.532 -5.346) 12.013 3.765 ( -10.591 -6.925 -6.329) 14.149 4.550 ( 16.382 9.939 -2.302) 19.299 4.873 ( -15.633 8.191 -1.445) 17.708 5.628 ( 5.564 0.269 5.533) 7.852 5.659 ( 2.518 0.094 5.570) 6.114 6.521 ( 4.024 -0.550 4.312) 5.923 6.606 ( -4.399 -0.118 2.308) 4.969 12.112 ( 15.664 -5.912 0.140) 16.743 12.492 ( -22.265 -6.512 1.226) 23.231 13.245 ( 28.163 -32.920 -0.245) 43.324 13.799 ( -27.049 -32.204 -0.233) 42.057 16.184 ( 8.416 26.022 -4.651) 27.742 16.334 ( -6.659 24.327 -2.290) 25.326 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 10.843 10.843 1.716) 15.430 1.612 ( 15.194 15.194 2.090) 21.589 2.656 ( 19.316 19.316 1.181) 27.342 2.813 ( -1.494 -1.494 1.507) 2.595 3.663 ( 8.737 8.737 -9.648) 15.677 4.124 ( 12.836 12.836 1.033) 18.182 4.170 ( 10.836 10.836 -1.952) 15.448 4.463 ( -10.546 -10.546 -2.332) 15.095 5.277 ( -2.872 -2.872 0.941) 4.169 5.997 ( 2.346 2.346 -2.608) 4.220 6.239 ( -4.550 -4.550 12.665) 14.206 6.873 ( -1.401 -1.401 -1.744) 2.639 11.084 ( -4.138 -4.138 1.010) 5.939 11.700 ( -2.167 -2.167 0.404) 3.091 14.304 ( -5.907 -5.907 7.970) 11.545 15.056 ( -20.248 -20.248 -0.455) 28.638 15.605 ( 15.968 15.968 -24.835) 33.567 16.709 ( 6.818 6.818 2.082) 9.865 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 17.942 11.900 -5.473) 22.215 1.977 ( 20.055 8.370 0.353) 21.735 2.848 ( 4.360 -7.565 2.277) 9.023 2.996 ( 13.797 10.772 -3.521) 17.855 3.775 ( 2.550 11.995 -2.642) 12.544 4.139 ( -1.579 15.242 -5.086) 16.145 4.281 ( -5.969 -3.470 -0.520) 6.923 4.633 ( 23.988 -1.993 2.811) 24.234 5.260 ( 1.287 0.792 0.883) 1.750 5.913 ( -8.745 10.023 0.517) 13.312 6.246 ( 3.647 -6.935 7.512) 10.855 6.834 ( -2.465 -0.741 -2.444) 3.550 11.146 ( 9.383 -20.847 0.715) 22.872 11.671 ( -0.183 -3.610 0.372) 3.634 13.925 ( -26.885 -16.816 10.062) 33.268 14.633 ( -22.295 -27.644 -0.271) 35.516 16.001 ( 19.988 28.513 -21.125) 40.728 16.830 ( 5.007 13.770 1.043) 14.690 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 20.983 10.671 -9.460) 25.370 2.370 ( 18.482 4.848 -0.776) 19.123 2.959 ( 6.091 -10.034 1.254) 11.804 3.188 ( 5.668 3.284 -7.137) 9.688 3.760 ( -4.092 14.290 2.978) 15.160 4.040 ( -7.467 -5.106 0.041) 9.046 4.293 ( 6.608 14.362 -5.886) 16.870 5.077 ( 19.848 -2.652 4.785) 20.588 5.317 ( 3.426 3.404 1.266) 4.993 5.729 ( -8.395 10.396 1.010) 13.401 6.328 ( 4.233 -3.901 5.120) 7.704 6.774 ( -3.535 -0.200 -2.343) 4.246 11.405 ( 14.769 -28.857 0.028) 32.416 11.726 ( 7.038 -8.798 0.336) 11.272 13.348 ( -29.408 -15.827 6.163) 33.961 14.157 ( -25.393 -33.253 -0.150) 41.840 16.346 ( 14.418 29.870 -13.462) 35.796 16.902 ( 2.013 18.757 0.082) 18.864 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 20.145 7.865 -10.449) 24.018 2.688 ( 12.579 2.166 -2.726) 13.052 3.066 ( 4.308 -7.128 -1.348) 8.437 3.255 ( 1.905 -1.554 -6.127) 6.602 3.642 ( -6.623 12.085 3.883) 14.318 3.861 ( -10.214 -3.957 1.030) 11.002 4.500 ( 13.034 14.083 -4.616) 19.736 5.277 ( -5.950 4.946 2.122) 8.023 5.436 ( 12.594 0.385 3.027) 12.958 5.645 ( 0.763 6.583 2.362) 7.035 6.414 ( 4.446 -2.063 3.974) 6.310 6.695 ( -4.367 0.005 -1.159) 4.518 11.666 ( 11.637 -17.854 -0.241) 21.313 12.012 ( 21.084 -28.154 0.129) 35.174 12.785 ( -26.546 -14.108 3.065) 30.218 13.624 ( -27.782 -37.233 -0.164) 46.456 16.585 ( 9.807 29.460 -8.116) 32.092 16.909 ( -1.212 22.705 -1.078) 22.763 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 14.223 3.537 -9.360) 17.390 2.817 ( -1.224 -0.592 -6.816) 6.950 3.155 ( 5.790 0.801 -2.328) 6.291 3.261 ( -2.630 -2.063 -4.429) 5.549 3.555 ( -0.049 6.379 4.218) 7.647 3.659 ( -9.036 -1.520 1.672) 9.314 4.782 ( 14.639 12.577 -2.948) 19.524 5.065 ( -13.260 10.369 -1.259) 16.880 5.630 ( 6.115 0.117 4.210) 7.425 5.680 ( 0.673 2.095 3.863) 4.446 6.506 ( 4.774 -0.935 2.584) 5.508 6.603 ( -4.807 -0.233 0.724) 4.867 11.929 ( 15.602 -12.944 0.107) 20.272 12.298 ( -20.913 -13.000 1.104) 24.649 12.505 ( 26.200 -37.435 -0.093) 45.693 13.059 ( -28.440 -39.202 -0.170) 48.432 16.748 ( 6.707 28.121 -4.762) 29.299 16.856 ( -4.099 25.847 -2.598) 26.298 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 17.136 17.136 -7.680) 25.422 2.204 ( 13.521 13.521 -0.947) 19.145 2.773 ( 0.153 0.153 5.313) 5.318 3.160 ( 5.022 5.022 -7.955) 10.664 3.962 ( 6.535 6.535 -1.010) 9.297 4.079 ( -7.847 -7.847 4.984) 12.165 4.537 ( 7.149 7.149 -2.073) 10.320 4.662 ( 13.534 13.534 1.176) 19.176 5.314 ( 4.461 4.461 0.630) 6.340 6.076 ( -3.433 -3.433 9.804) 10.940 6.108 ( 3.112 3.112 -3.771) 5.796 6.811 ( -1.679 -1.679 -3.682) 4.382 10.876 ( -6.009 -6.009 0.871) 8.542 11.606 ( -2.522 -2.522 0.332) 3.583 13.495 ( -25.075 -25.075 7.576) 36.262 14.067 ( -28.815 -28.815 -0.320) 40.752 16.513 ( 22.111 22.111 -15.741) 35.009 17.073 ( 10.292 10.292 0.337) 14.559 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 18.193 14.767 -8.750) 25.013 2.474 ( 12.440 4.406 0.089) 13.198 2.847 ( 6.878 0.067 4.350) 8.139 3.202 ( -0.028 -1.881 -9.768) 9.947 3.921 ( -7.649 -2.501 7.121) 10.746 4.021 ( -1.668 7.106 2.810) 7.821 4.606 ( 5.768 15.591 -3.394) 16.966 5.043 ( 18.808 0.746 2.987) 19.059 5.418 ( 5.209 6.173 0.716) 8.108 5.913 ( -8.088 7.387 3.608) 11.533 6.247 ( 6.575 -3.534 0.351) 7.473 6.765 ( -3.007 -0.881 -3.948) 5.040 10.895 ( 7.313 -19.848 0.357) 21.155 11.587 ( 1.014 -6.077 0.243) 6.166 12.967 ( -26.960 -21.895 4.674) 35.044 13.482 ( -29.870 -33.890 -0.182) 45.175 16.880 ( 14.789 23.057 -10.924) 29.491 17.237 ( 6.177 14.606 -0.479) 15.866 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 15.248 9.738 -8.111) 19.828 2.671 ( 7.101 -4.379 1.882) 8.552 3.020 ( 9.268 3.929 -0.352) 10.072 3.194 ( -0.027 -4.108 -7.379) 8.445 3.775 ( -6.641 1.279 6.948) 9.696 3.910 ( -8.417 7.144 4.272) 11.837 4.790 ( 11.732 14.814 -3.370) 19.195 5.335 ( 7.215 1.911 4.774) 8.860 5.503 ( 4.678 5.828 -0.617) 7.498 5.786 ( -3.980 7.000 2.084) 8.318 6.369 ( 5.849 -2.245 0.774) 6.313 6.691 ( -4.310 -0.473 -2.946) 5.242 11.143 ( 16.893 -27.771 -0.088) 32.506 11.663 ( 6.997 -11.810 0.146) 13.728 12.446 ( -24.842 -19.511 2.482) 31.685 12.880 ( -30.020 -36.489 -0.153) 47.251 17.116 ( 9.226 23.237 -7.398) 26.073 17.320 ( 2.128 18.055 -1.579) 18.248 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 6.900 1.038 -4.800) 8.470 2.758 ( 1.478 -5.666 -0.090) 5.856 3.172 ( 5.289 2.980 -4.693) 7.673 3.212 ( 1.000 0.140 -4.962) 5.064 3.679 ( -1.885 4.507 6.778) 8.355 3.737 ( -7.298 6.922 5.552) 11.489 5.041 ( 12.775 13.273 -2.219) 18.555 5.273 ( -9.527 10.300 0.200) 14.032 5.647 ( 6.888 1.911 1.924) 7.403 5.737 ( -2.416 3.494 2.512) 4.936 6.485 ( 5.696 -1.245 0.231) 5.835 6.595 ( -5.270 -0.611 -1.227) 5.446 11.538 ( 21.706 -26.743 0.025) 34.443 11.884 ( 15.293 -21.903 0.085) 26.714 11.979 ( -21.680 -20.064 0.954) 29.555 12.310 ( -26.022 -34.063 -0.110) 42.866 17.258 ( 5.133 22.462 -4.890) 23.554 17.325 ( -1.582 20.700 -3.024) 20.980 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 13.548 13.548 -6.958) 20.385 2.526 ( 1.695 1.695 6.949) 7.351 2.964 ( 10.011 10.011 0.053) 14.158 3.144 ( -2.653 -2.653 -8.615) 9.397 3.856 ( -3.423 -3.423 8.053) 9.396 4.093 ( -1.072 -1.072 4.172) 4.439 4.868 ( 10.668 10.668 -1.399) 15.151 5.167 ( 11.386 11.386 1.604) 16.182 5.542 ( 5.702 5.702 0.776) 8.101 5.980 ( -1.365 -1.365 6.255) 6.546 6.234 ( 2.990 2.990 -4.377) 6.086 6.734 ( -2.304 -2.304 -4.648) 5.676 10.647 ( -4.773 -4.773 0.162) 6.752 11.486 ( -3.760 -3.760 0.175) 5.320 12.501 ( -24.017 -24.017 3.139) 34.110 12.814 ( -32.822 -32.822 -0.139) 46.418 17.262 ( 15.436 15.436 -8.564) 23.449 17.480 ( 9.656 9.656 -1.237) 13.711 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( 2.644 -3.982 9.778) 10.884 2.636 ( 5.529 3.358 -1.931) 6.751 3.141 ( 4.486 3.698 -6.713) 8.880 3.185 ( 9.434 7.902 -3.732) 12.860 3.786 ( -3.319 -0.049 7.040) 7.783 3.996 ( -7.571 0.747 4.717) 8.952 5.081 ( 11.277 14.113 -1.726) 18.147 5.407 ( 10.262 5.771 3.008) 12.151 5.629 ( 2.935 6.136 -0.132) 6.803 5.905 ( -4.750 4.527 3.046) 7.234 6.332 ( 5.916 -1.233 -2.750) 6.640 6.670 ( -4.070 -1.771 -4.080) 6.029 10.699 ( 9.591 -15.577 -0.115) 18.293 11.452 ( 0.729 -9.494 0.145) 9.523 12.027 ( -23.871 -21.658 1.821) 32.283 12.187 ( -28.662 -32.651 -0.096) 43.447 17.505 ( 9.154 15.791 -6.594) 19.407 17.624 ( 4.817 12.361 -2.244) 13.454 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 2.802 -6.473 8.784) 11.265 2.667 ( -1.167 -4.849 4.429) 6.670 3.267 ( 6.546 7.191 -6.970) 11.964 3.321 ( 2.491 8.342 -6.038) 10.595 3.748 ( 0.601 2.104 6.395) 6.759 3.835 ( -7.409 2.411 5.199) 9.366 5.307 ( 10.758 13.250 -1.098) 17.103 5.474 ( -4.394 9.789 1.685) 10.862 5.708 ( 5.732 3.996 0.050) 6.988 5.813 ( -4.586 3.994 1.585) 6.284 6.455 ( 6.207 -1.807 -2.043) 6.780 6.573 ( -5.540 -1.672 -2.818) 6.436 11.010 ( 20.931 -22.952 -0.108) 31.063 11.501 ( -25.798 -25.177 0.326) 36.049 11.530 ( 5.731 -16.298 0.237) 17.278 11.752 ( -15.490 -22.785 0.400) 27.554 17.636 ( 4.144 15.455 -4.937) 16.745 17.675 ( 0.302 14.303 -3.492) 14.727 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -1.070 -1.070 14.707) 14.784 2.629 ( -2.845 -2.845 5.924) 7.161 3.267 ( 8.543 8.543 -7.194) 14.061 3.372 ( 8.883 8.883 -5.376) 13.664 3.772 ( -1.202 -1.202 5.854) 6.096 3.950 ( -4.705 -4.705 4.094) 7.813 5.345 ( 12.192 12.192 -0.882) 17.264 5.550 ( 7.606 7.606 2.466) 11.036 5.731 ( 3.843 3.843 -0.193) 5.439 5.950 ( -0.469 -0.469 2.809) 2.886 6.336 ( 2.050 2.050 -4.399) 5.268 6.616 ( -3.716 -3.716 -4.169) 6.708 10.539 ( -0.332 -0.332 -0.263) 0.538 11.295 ( -5.695 -5.695 0.259) 8.058 11.566 ( -27.871 -27.871 -0.323) 39.417 11.632 ( -18.653 -18.653 1.455) 26.420 17.753 ( 9.173 9.173 -5.756) 14.192 17.814 ( 6.794 6.794 -3.055) 10.082 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 1.436 -3.687 15.357) 15.858 2.565 ( -2.986 -4.654 12.147) 13.346 3.431 ( 6.845 8.354 -6.542) 12.627 3.493 ( 1.844 8.197 -6.785) 10.800 3.761 ( 1.213 -0.681 4.940) 5.132 3.838 ( -5.664 -1.723 3.556) 6.906 5.559 ( 8.689 11.529 0.127) 14.437 5.652 ( 0.590 7.583 2.622) 8.045 5.795 ( 3.817 4.340 -1.014) 5.868 5.891 ( -4.778 3.498 0.584) 5.950 6.413 ( 5.235 -2.107 -3.659) 6.725 6.524 ( -5.375 -3.337 -3.646) 7.302 10.675 ( 13.388 -10.170 -0.332) 16.816 11.047 ( -23.076 -18.971 -0.311) 29.875 11.244 ( 1.000 -12.239 0.499) 12.290 11.350 ( -9.733 -17.406 0.891) 19.962 17.878 ( 3.549 8.899 -4.877) 10.750 17.898 ( 1.585 8.132 -3.958) 9.182 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -0.553 -0.553 18.401) 18.417 2.495 ( -2.245 -2.245 17.199) 17.490 3.577 ( 5.858 5.858 -5.815) 10.122 3.621 ( 3.268 3.268 -7.854) 9.113 3.735 ( -0.655 -0.655 4.562) 4.655 3.781 ( -3.602 -3.602 2.191) 5.545 5.738 ( 5.325 5.325 2.242) 7.857 5.760 ( 2.717 2.717 3.216) 5.010 5.874 ( 3.887 3.887 -2.234) 5.934 5.930 ( -0.421 -0.421 -1.104) 1.254 6.392 ( 0.727 0.727 -4.210) 4.334 6.446 ( -3.998 -3.998 -3.944) 6.894 10.602 ( 2.471 2.471 -0.621) 3.550 10.747 ( -11.324 -11.324 -0.740) 16.032 11.068 ( -4.578 -4.578 0.890) 6.535 11.092 ( -7.391 -7.391 1.159) 10.517 17.997 ( 3.054 3.054 -4.691) 6.377 18.003 ( 2.449 2.449 -4.375) 5.580 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 0.000 9.417) 9.417 1.007 ( -0.000 -0.000 9.417) 9.417 1.821 ( 0.000 0.000 19.045) 19.045 2.837 ( -0.000 0.000 -2.359) 2.359 2.837 ( -0.000 0.000 -2.359) 2.359 3.541 ( -0.000 -0.000 0.566) 0.566 3.541 ( -0.000 0.000 0.566) 0.566 4.813 ( 0.000 0.000 -10.469) 10.469 5.889 ( 0.000 0.000 -0.601) 0.601 5.889 ( -0.000 0.000 -0.601) 0.601 6.925 ( 0.000 0.000 0.418) 0.418 6.946 ( -0.000 0.000 1.169) 1.169 11.245 ( -0.000 0.000 -0.097) 0.097 11.245 ( 0.000 0.000 -0.097) 0.097 11.795 ( 0.000 0.000 0.216) 0.216 15.865 ( -0.000 0.000 -0.171) 0.171 15.865 ( 0.000 0.000 -0.171) 0.171 17.168 ( 0.000 0.000 0.360) 0.360 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 15.684 0.000 7.973) 17.594 1.239 ( 15.799 0.000 13.742) 20.939 1.751 ( -1.136 0.000 8.049) 8.129 2.901 ( 6.268 0.000 -2.338) 6.690 2.907 ( 5.820 0.000 -3.069) 6.580 3.533 ( -0.824 0.000 0.580) 1.008 3.758 ( 19.855 0.000 1.943) 19.950 4.752 ( -5.858 0.000 -9.623) 11.266 5.752 ( -12.447 0.000 0.415) 12.454 5.855 ( -3.429 0.000 -0.596) 3.480 6.759 ( -11.817 0.000 5.452) 13.015 6.920 ( -1.050 0.000 -0.378) 1.116 11.333 ( 8.823 0.000 -0.102) 8.824 11.785 ( -0.639 0.000 0.205) 0.671 11.988 ( 62.172 0.000 -8.762) 62.786 15.784 ( -9.310 0.000 -0.251) 9.314 15.815 ( -4.981 0.000 -0.173) 4.984 16.942 ( -19.451 0.000 1.756) 19.530 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -3.831 0.000 15.511) 15.977 1.559 ( 20.902 0.000 5.779) 21.686 2.051 ( 26.210 0.000 -6.010) 26.891 3.033 ( 6.378 0.000 -4.773) 7.966 3.079 ( 11.142 0.000 -2.232) 11.364 3.509 ( -1.448 0.000 0.623) 1.576 4.236 ( 25.416 0.000 4.257) 25.770 4.606 ( -7.445 0.000 -7.302) 10.428 5.490 ( -11.468 0.000 1.152) 11.526 5.753 ( -6.751 0.000 -0.584) 6.776 6.597 ( -4.639 0.000 6.189) 7.735 6.888 ( -2.100 0.000 -0.405) 2.138 11.591 ( 16.730 0.000 -0.112) 16.731 11.767 ( -0.923 0.000 0.279) 0.964 13.279 ( 60.030 0.000 -11.792) 61.178 15.419 ( -27.801 0.000 -1.254) 27.829 15.666 ( -9.891 0.000 -0.175) 9.892 16.577 ( -13.607 0.000 2.081) 13.766 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 5.550 0.000 2.918) 6.271 1.976 ( 20.251 0.000 4.055) 20.653 2.561 ( 22.298 0.000 -7.605) 23.559 3.155 ( 5.800 0.000 -4.751) 7.497 3.314 ( 9.909 0.000 -1.707) 10.055 3.495 ( 2.264 0.000 0.413) 2.302 4.387 ( -8.667 0.000 -3.615) 9.391 4.801 ( 24.367 0.000 4.178) 24.723 5.345 ( -2.506 0.000 0.567) 2.569 5.587 ( -9.859 0.000 -0.567) 9.875 6.545 ( -1.122 0.000 5.495) 5.609 6.837 ( -2.968 0.000 -0.394) 2.994 11.758 ( 0.362 0.000 0.247) 0.438 11.990 ( 22.933 0.000 -0.126) 22.933 14.180 ( 19.220 0.000 5.388) 19.961 14.844 ( -16.147 0.000 -14.796) 21.901 15.421 ( -14.642 0.000 -0.178) 14.643 16.400 ( -5.880 0.000 1.007) 5.966 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 17.565 0.000 -5.782) 18.493 2.354 ( 17.446 0.000 2.725) 17.657 2.888 ( 9.873 0.000 -8.530) 13.048 3.268 ( 5.605 0.000 -4.074) 6.930 3.347 ( -3.347 0.000 0.151) 3.350 3.715 ( 16.219 0.000 -1.003) 16.250 4.180 ( -11.737 0.000 -4.305) 12.502 5.247 ( 18.975 0.000 5.903) 19.872 5.361 ( -12.643 0.000 -0.554) 12.655 5.402 ( 8.185 0.000 0.770) 8.221 6.541 ( 0.621 0.000 4.784) 4.824 6.774 ( -3.294 0.000 -0.157) 3.298 11.795 ( 3.658 0.000 0.102) 3.660 12.492 ( 26.934 0.000 -0.140) 26.934 13.799 ( -34.244 0.000 7.317) 35.017 15.084 ( -19.102 0.000 -0.178) 19.103 15.125 ( 23.261 0.000 -13.078) 26.685 16.293 ( -5.469 0.000 0.172) 5.471 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 23.200 0.000 -8.311) 24.644 2.669 ( 14.111 0.000 1.744) 14.219 2.957 ( -2.595 0.000 -7.672) 8.099 3.251 ( -5.969 0.000 0.479) 5.988 3.380 ( 5.736 0.000 -4.652) 7.385 3.927 ( -13.128 0.000 -5.887) 14.388 4.061 ( 17.928 0.000 -0.874) 17.949 5.085 ( -14.990 0.000 -0.553) 15.001 5.542 ( 11.743 0.000 4.777) 12.677 5.624 ( 11.052 0.000 3.195) 11.504 6.565 ( 1.666 0.000 3.986) 4.321 6.709 ( -3.095 0.000 0.506) 3.137 11.919 ( 9.210 0.000 -0.037) 9.210 13.050 ( 28.630 0.000 -0.152) 28.631 13.135 ( -31.068 0.000 2.994) 31.212 14.662 ( -23.072 0.000 -0.175) 23.072 15.519 ( 16.300 0.000 -6.552) 17.568 16.168 ( -7.215 0.000 -0.602) 7.240 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 21.744 0.000 -7.651) 23.051 2.792 ( -13.805 0.000 -6.844) 15.408 2.919 ( 10.968 0.000 1.100) 11.023 3.110 ( -8.269 0.000 0.718) 8.300 3.506 ( 7.195 0.000 -6.078) 9.419 3.683 ( -10.751 0.000 -6.919) 12.785 4.420 ( 17.832 0.000 -0.685) 17.845 4.767 ( -16.773 0.000 -0.585) 16.783 5.728 ( 6.220 0.000 4.389) 7.613 5.767 ( 2.645 0.000 4.231) 4.990 6.604 ( 2.174 0.000 2.904) 3.628 6.652 ( -2.623 0.000 1.619) 3.082 12.174 ( 16.475 0.000 0.131) 16.476 12.580 ( -24.204 0.000 0.990) 24.224 13.621 ( 28.262 0.000 -0.161) 28.263 14.168 ( -26.257 0.000 -0.169) 26.257 15.795 ( 11.794 0.000 -3.327) 12.255 16.003 ( -9.262 0.000 -1.616) 9.402 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 8.774 8.774 5.914) 13.746 1.363 ( 0.293 0.293 19.830) 19.835 1.849 ( 14.422 14.422 -1.673) 20.464 2.839 ( 0.023 0.023 -1.240) 1.240 3.074 ( 9.920 9.920 -4.398) 14.702 3.708 ( 8.085 8.085 0.602) 11.450 3.780 ( 9.984 9.984 2.676) 14.370 4.691 ( -5.771 -5.771 -8.543) 11.814 5.595 ( -10.881 -10.881 1.077) 15.426 5.903 ( 0.728 0.728 -0.991) 1.429 6.660 ( -7.558 -7.558 6.266) 12.389 6.909 ( -1.081 -1.081 -0.452) 1.594 11.211 ( -1.702 -1.702 0.219) 2.417 11.775 ( -1.086 -1.086 0.262) 1.558 12.702 ( 54.660 54.660 -11.637) 78.172 15.659 ( -10.277 -10.277 -0.245) 14.536 15.762 ( -8.958 -8.958 -0.341) 12.674 16.800 ( -11.262 -11.262 2.064) 16.060 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -3.257 -2.234 12.572) 13.178 1.511 ( 20.101 -0.120 3.486) 20.401 2.263 ( 23.136 16.882 -4.474) 28.988 2.895 ( 5.137 -5.558 -0.871) 7.619 3.281 ( 10.538 11.861 -4.940) 16.617 3.706 ( -1.815 18.239 0.612) 18.339 4.220 ( 25.228 -1.626 3.790) 25.563 4.548 ( -7.294 -5.355 -5.816) 10.757 5.395 ( -8.103 -6.501 0.937) 10.431 5.853 ( -5.510 6.870 -1.052) 8.869 6.538 ( -3.900 -5.423 6.172) 9.095 6.876 ( -2.145 -1.168 -0.645) 2.526 11.327 ( 12.189 -17.414 0.196) 21.257 11.749 ( -1.271 -1.694 0.284) 2.137 13.801 ( 49.911 41.131 -8.544) 65.237 15.312 ( -26.245 -9.903 -2.610) 28.172 15.487 ( -14.892 -17.218 -0.990) 22.786 16.625 ( -5.104 4.534 1.524) 6.995 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 7.375 1.533 1.349) 7.652 1.937 ( 21.364 -1.582 2.098) 21.525 2.684 ( 17.745 9.997 -6.418) 21.355 3.024 ( 7.208 -8.053 -1.077) 10.861 3.478 ( 7.619 12.259 -1.716) 14.536 3.683 ( 1.411 16.635 -1.697) 16.781 4.351 ( -8.507 -3.264 -2.538) 9.458 4.769 ( 24.787 -3.026 4.068) 25.300 5.299 ( -1.163 -2.673 0.478) 2.954 5.700 ( -9.324 9.100 -0.804) 13.054 6.499 ( -0.460 -4.541 5.235) 6.945 6.825 ( -2.956 -1.186 -0.784) 3.280 11.644 ( 15.682 -23.507 0.003) 28.258 11.750 ( 4.874 -5.108 0.249) 7.065 14.328 ( -14.689 2.031 12.801) 19.590 14.981 ( 11.331 16.149 -17.978) 26.691 15.179 ( -14.599 -17.139 -3.463) 22.779 16.567 ( -1.890 13.448 0.752) 13.601 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 17.955 3.516 -6.310) 19.353 2.334 ( 17.991 -0.926 1.092) 18.048 2.939 ( 7.693 3.982 -7.138) 11.225 3.168 ( 6.835 -7.426 -1.560) 10.213 3.500 ( -3.437 13.752 0.783) 14.196 3.853 ( 13.499 11.515 -2.666) 17.942 4.154 ( -10.888 -1.933 -2.848) 11.419 5.222 ( 19.052 -2.121 5.107) 19.838 5.326 ( 0.965 -1.037 0.551) 1.520 5.524 ( -4.914 9.020 -0.190) 10.274 6.508 ( 1.219 -3.284 4.407) 5.630 6.762 ( -3.230 -1.093 -0.612) 3.464 11.746 ( 3.520 -5.579 0.047) 6.597 12.142 ( 25.275 -28.601 -0.046) 38.168 13.718 ( -34.660 -8.548 6.197) 36.232 14.770 ( -21.025 -26.539 0.027) 33.858 15.471 ( 22.358 29.388 -11.783) 38.760 16.520 ( -3.158 18.324 0.090) 18.595 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 22.462 2.957 -8.527) 24.207 2.640 ( 11.954 -1.563 -0.535) 12.068 3.008 ( 0.090 3.485 -5.223) 6.279 3.268 ( 1.448 -4.290 -2.225) 5.045 3.427 ( -1.683 10.559 -0.085) 10.692 3.898 ( -12.323 -1.890 -3.246) 12.883 4.176 ( 16.178 10.071 -2.302) 19.195 5.148 ( -13.546 5.834 -0.686) 14.764 5.551 ( 12.084 -0.081 5.090) 13.113 5.617 ( 9.217 0.424 2.171) 9.479 6.542 ( 2.108 -2.241 3.612) 4.745 6.699 ( -3.064 -0.983 0.074) 3.219 11.866 ( 8.945 -5.529 -0.062) 10.516 12.676 ( 27.661 -31.843 -0.024) 42.179 13.061 ( -30.347 -7.583 2.594) 31.387 14.313 ( -24.612 -29.925 -0.132) 38.746 15.844 ( 15.394 27.603 -6.219) 32.212 16.433 ( -5.653 21.688 -0.648) 22.421 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 19.860 0.723 -7.715) 21.318 2.718 ( -7.004 -3.129 -5.380) 9.369 3.038 ( 5.757 6.953 -0.734) 9.057 3.187 ( -7.370 4.753 -0.418) 8.780 3.490 ( 6.447 0.777 -3.055) 7.177 3.660 ( -10.583 -1.143 -4.192) 11.440 4.513 ( 17.097 8.625 -1.435) 19.204 4.847 ( -16.142 7.511 -1.051) 17.835 5.727 ( 5.406 -0.130 4.256) 6.882 5.752 ( 3.074 -1.177 3.748) 4.988 6.589 ( 2.475 -1.498 2.548) 3.855 6.641 ( -2.746 -1.066 1.241) 3.197 12.115 ( 16.188 -5.937 0.119) 17.243 12.514 ( -23.761 -6.589 0.955) 24.676 13.240 ( 28.204 -32.887 -0.199) 43.325 13.795 ( -27.069 -32.166 -0.167) 42.040 16.104 ( 11.008 26.001 -3.293) 28.427 16.294 ( -8.199 24.164 -1.658) 25.571 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 2.581 2.581 5.808) 6.859 1.645 ( 13.087 13.087 1.246) 18.549 2.611 ( 16.475 16.475 -4.862) 23.802 2.841 ( 0.174 0.174 1.264) 1.287 3.515 ( 11.388 11.388 -4.936) 16.845 4.142 ( 12.905 12.905 0.727) 18.265 4.193 ( 9.680 9.680 3.052) 14.026 4.418 ( -6.919 -6.919 -2.323) 10.057 5.292 ( -3.281 -3.281 0.497) 4.667 5.952 ( 1.764 1.764 -1.898) 3.134 6.418 ( -5.333 -5.333 6.093) 9.695 6.843 ( -2.171 -2.171 -1.237) 3.310 11.101 ( -3.971 -3.971 0.711) 5.661 11.707 ( -2.177 -2.177 0.285) 3.092 14.484 ( 11.337 11.337 10.785) 19.323 15.048 ( -20.248 -20.248 -0.322) 28.636 15.165 ( 3.166 3.166 -20.392) 20.878 16.737 ( 6.015 6.015 0.883) 8.552 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 11.506 8.808 -1.812) 14.603 1.981 ( 19.035 6.510 0.033) 20.118 2.869 ( 7.206 4.455 -3.298) 9.091 2.908 ( 7.829 -0.214 -1.235) 7.928 3.728 ( 9.355 12.065 -1.801) 15.373 4.098 ( -3.400 22.964 -0.296) 23.217 4.277 ( -6.569 -3.320 -0.001) 7.361 4.691 ( 25.363 -4.412 2.857) 25.902 5.278 ( 1.965 0.906 0.692) 2.272 5.894 ( -7.088 9.550 -1.456) 11.982 6.371 ( 0.627 -7.975 4.755) 9.306 6.792 ( -2.830 -2.023 -1.761) 3.899 11.159 ( 8.868 -20.322 0.526) 22.178 11.678 ( -0.221 -3.627 0.265) 3.643 14.120 ( -31.802 -19.448 9.325) 38.426 14.630 ( -22.070 -27.975 0.010) 35.633 15.625 ( 28.324 33.721 -16.529) 47.038 16.844 ( 4.354 13.289 0.432) 13.990 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 18.143 10.688 -6.761) 22.116 2.355 ( 17.455 3.479 -0.691) 17.812 2.973 ( 4.279 -2.343 -0.535) 4.908 3.061 ( 6.216 -1.603 -4.543) 7.864 3.811 ( -2.571 15.277 2.056) 15.627 4.063 ( -4.294 3.127 2.223) 5.758 4.195 ( 4.214 12.616 -4.489) 14.038 5.158 ( 20.881 -4.137 3.471) 21.568 5.347 ( 3.238 3.302 1.294) 4.802 5.727 ( -7.704 10.748 -0.637) 13.239 6.413 ( 3.001 -6.138 3.348) 7.608 6.733 ( -3.030 -1.748 -1.755) 3.913 11.406 ( 14.214 -28.359 0.055) 31.722 11.732 ( 7.024 -8.907 0.250) 11.346 13.458 ( -32.921 -17.195 4.722) 37.440 14.155 ( -25.432 -33.342 -0.043) 41.934 16.114 ( 20.275 32.107 -9.696) 39.191 16.901 ( 1.205 18.410 -0.098) 18.449 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 20.292 8.993 -8.126) 23.636 2.642 ( 10.203 1.896 -1.863) 10.543 3.038 ( 2.644 -0.999 -1.629) 3.263 3.161 ( 3.645 -4.781 -3.244) 6.831 3.704 ( -6.083 14.600 2.437) 16.003 3.886 ( -10.714 1.111 1.324) 10.853 4.423 ( 14.650 14.155 -3.165) 20.615 5.291 ( -9.560 7.865 -0.116) 12.380 5.509 ( 13.961 -3.084 3.633) 14.752 5.682 ( 3.169 5.475 1.481) 6.497 6.478 ( 3.433 -4.068 2.520) 5.889 6.673 ( -3.018 -1.573 -1.030) 3.556 11.662 ( 11.716 -17.941 -0.155) 21.428 12.015 ( 20.833 -27.883 0.140) 34.807 12.838 ( -28.789 -14.592 2.217) 32.352 13.621 ( -27.813 -37.218 -0.108) 46.462 16.446 ( 13.436 30.024 -5.746) 33.391 16.890 ( -2.292 22.375 -0.832) 22.508 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 16.323 5.485 -6.898) 18.550 2.707 ( -4.506 1.847 -4.286) 6.487 3.111 ( 4.883 0.025 -2.017) 5.284 3.187 ( -1.496 -3.532 -2.945) 4.836 3.622 ( -0.993 10.619 2.548) 10.966 3.691 ( -7.597 4.661 1.462) 9.032 4.731 ( 15.765 12.554 -2.099) 20.262 5.038 ( -14.600 10.923 -1.322) 18.282 5.708 ( 5.877 -1.561 3.468) 7.001 5.748 ( 1.557 0.949 2.826) 3.363 6.547 ( 3.356 -2.630 1.537) 4.533 6.611 ( -3.130 -1.798 0.225) 3.617 11.931 ( 16.152 -12.981 0.092) 20.722 12.319 ( -22.402 -13.044 0.917) 25.939 12.503 ( 26.321 -37.358 -0.168) 45.700 13.056 ( -28.431 -39.156 -0.124) 48.389 16.666 ( 8.965 27.991 -3.368) 29.584 16.811 ( -5.601 25.524 -1.861) 26.197 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 14.894 14.894 -4.803) 21.603 2.187 ( 13.401 13.401 -0.679) 18.964 2.865 ( 1.207 1.207 3.806) 4.171 2.999 ( 3.309 3.309 -7.472) 8.817 3.950 ( 9.674 9.674 -0.331) 13.685 4.177 ( -5.143 -5.143 4.230) 8.414 4.513 ( 6.532 6.532 -0.323) 9.243 4.683 ( 13.650 13.650 0.882) 19.324 5.338 ( 4.911 4.911 1.291) 7.064 6.042 ( 2.677 2.677 -2.812) 4.717 6.217 ( -4.554 -4.554 4.938) 8.115 6.747 ( -2.471 -2.471 -2.716) 4.426 10.891 ( -6.266 -6.266 0.611) 8.882 11.612 ( -2.578 -2.578 0.236) 3.654 13.631 ( -28.116 -28.116 5.923) 40.201 14.062 ( -28.716 -28.716 -0.227) 40.611 16.241 ( 26.955 26.955 -11.395) 39.787 17.076 ( 9.754 9.754 0.095) 13.794 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 17.485 15.478 -6.609) 24.268 2.473 ( 14.077 7.930 -0.125) 16.158 2.925 ( 4.227 -0.580 3.366) 5.434 3.040 ( 1.586 -1.479 -6.491) 6.843 4.044 ( -5.616 2.624 4.783) 7.830 4.072 ( -1.402 4.829 2.655) 5.686 4.544 ( 4.555 18.226 -2.710) 18.981 5.092 ( 20.468 -0.950 1.948) 20.582 5.447 ( 4.909 6.262 1.654) 8.127 5.936 ( -8.516 9.848 -0.421) 13.027 6.271 ( 5.841 -7.788 1.602) 9.866 6.695 ( -2.697 -2.026 -2.964) 4.491 10.901 ( 6.816 -19.844 0.259) 20.983 11.591 ( 0.923 -6.144 0.173) 6.215 13.048 ( -29.301 -23.330 3.428) 37.611 13.479 ( -29.792 -33.888 -0.119) 45.122 16.692 ( 18.400 25.235 -7.769) 32.183 17.228 ( 5.406 14.099 -0.405) 15.105 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 16.942 12.936 -6.346) 22.241 2.704 ( 8.029 3.686 1.400) 8.945 3.011 ( 4.113 -0.084 -0.508) 4.145 3.084 ( 2.831 -2.858 -3.933) 5.626 3.899 ( -7.152 2.771 5.545) 9.465 3.975 ( -7.677 8.145 2.237) 11.414 4.729 ( 12.463 16.156 -2.631) 20.573 5.417 ( 5.219 2.221 3.654) 6.746 5.495 ( 4.875 4.801 -0.594) 6.868 5.812 ( -2.773 7.033 0.814) 7.603 6.386 ( 5.465 -5.040 0.770) 7.474 6.638 ( -3.032 -1.846 -2.299) 4.229 11.141 ( 16.699 -27.676 -0.048) 32.323 11.666 ( 6.938 -11.874 0.108) 13.753 12.488 ( -26.423 -20.044 1.781) 33.213 12.877 ( -30.031 -36.485 -0.108) 47.255 16.989 ( 11.761 23.892 -5.240) 27.140 17.292 ( 1.059 17.577 -1.146) 17.646 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 11.601 8.005 -3.334) 14.484 2.767 ( -1.915 3.214 0.882) 3.844 3.090 ( 3.502 -0.612 -3.414) 4.929 3.126 ( 0.421 -1.065 -3.850) 4.016 3.794 ( -2.356 5.416 4.791) 7.606 3.829 ( -5.534 7.798 3.607) 10.219 4.999 ( 13.997 14.081 -1.839) 19.939 5.266 ( -12.167 11.732 -0.609) 16.913 5.689 ( 7.836 0.014 1.993) 8.086 5.783 ( -1.999 2.521 2.021) 3.799 6.487 ( 4.669 -3.264 0.057) 5.698 6.571 ( -3.748 -2.212 -1.087) 4.485 11.538 ( 22.153 -26.849 0.030) 34.808 11.887 ( 15.563 -21.849 0.111) 26.825 11.995 ( -23.148 -20.234 0.633) 30.751 12.308 ( -25.901 -33.904 -0.076) 42.665 17.174 ( 6.964 22.377 -3.463) 23.690 17.273 ( -2.977 20.317 -2.150) 20.646 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 15.766 15.766 -5.729) 23.021 2.640 ( 7.877 7.877 4.422) 11.985 2.970 ( 4.942 4.942 0.484) 7.005 3.013 ( -0.575 -0.575 -4.861) 4.928 4.000 ( -3.728 -3.728 6.438) 8.322 4.155 ( -0.311 -0.311 2.053) 2.100 4.836 ( 10.838 10.838 -1.531) 15.404 5.197 ( 11.728 11.728 1.320) 16.638 5.572 ( 5.474 5.474 1.739) 7.934 6.071 ( -2.637 -2.637 3.279) 4.967 6.155 ( 2.823 2.823 -3.390) 5.238 6.652 ( -2.365 -2.365 -3.514) 4.851 10.650 ( -5.048 -5.048 0.114) 7.140 11.489 ( -3.811 -3.811 0.123) 5.392 12.555 ( -25.264 -25.264 2.258) 35.800 12.812 ( -32.803 -32.803 -0.098) 46.390 17.115 ( 17.297 17.297 -6.083) 25.207 17.458 ( 8.922 8.922 -0.893) 12.648 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 12.019 11.374 -2.037) 16.673 2.763 ( 4.250 2.159 9.557) 10.680 3.030 ( 2.973 1.345 -4.364) 5.449 3.102 ( 6.663 5.716 -5.026) 10.116 3.915 ( -4.277 -0.756 5.814) 7.256 4.070 ( -7.015 0.750 2.625) 7.528 5.047 ( 11.286 15.221 -1.552) 19.012 5.463 ( 12.299 4.454 2.542) 13.325 5.633 ( 0.174 6.856 0.275) 6.864 5.944 ( -6.139 5.579 1.072) 8.364 6.288 ( 7.037 -4.268 -1.639) 8.392 6.597 ( -3.147 -2.318 -3.134) 5.010 10.697 ( 9.447 -15.697 -0.080) 18.321 11.454 ( 0.746 -9.443 0.104) 9.473 12.058 ( -25.244 -22.424 1.262) 33.789 12.186 ( -28.284 -32.408 -0.032) 43.014 17.392 ( 10.697 16.491 -4.682) 20.206 17.585 ( 3.846 11.733 -1.591) 12.450 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 5.152 4.273 5.395) 8.597 2.807 ( 0.092 0.922 9.788) 9.832 3.124 ( 5.479 4.955 -7.389) 10.448 3.185 ( 0.621 6.330 -8.013) 10.231 3.861 ( -0.151 1.215 4.888) 5.039 3.926 ( -6.205 1.715 3.743) 7.447 5.284 ( 11.923 14.163 -1.141) 18.549 5.497 ( -8.357 11.142 0.673) 13.944 5.716 ( 8.070 2.654 0.611) 8.518 5.843 ( -4.819 3.300 1.364) 5.998 6.418 ( 5.929 -3.611 -1.553) 7.113 6.522 ( -4.462 -2.762 -2.237) 5.704 11.008 ( 21.090 -23.111 -0.080) 31.287 11.507 ( -27.073 -26.022 0.246) 37.552 11.533 ( 6.507 -15.924 0.120) 17.202 11.759 ( -15.551 -22.266 0.326) 27.161 17.552 ( 5.472 15.455 -3.502) 16.765 17.615 ( -0.862 13.899 -2.474) 14.144 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 4.875 4.875 6.740) 9.642 2.800 ( 1.577 1.577 14.578) 14.748 3.116 ( 7.206 7.206 -8.176) 13.066 3.242 ( 6.916 6.916 -8.296) 12.825 3.880 ( -2.316 -2.316 4.916) 5.907 4.020 ( -4.973 -4.973 2.677) 7.525 5.325 ( 12.637 12.637 -0.965) 17.897 5.597 ( 8.057 8.057 2.124) 11.591 5.736 ( 2.961 2.961 0.455) 4.212 5.993 ( -1.648 -1.648 1.710) 2.890 6.255 ( 2.072 2.072 -3.592) 4.636 6.541 ( -3.428 -3.428 -3.237) 5.829 10.535 ( -0.447 -0.447 -0.194) 0.662 11.300 ( -5.540 -5.540 0.190) 7.837 11.560 ( -28.042 -28.042 -0.230) 39.658 11.657 ( -18.989 -18.989 1.031) 26.874 17.654 ( 9.910 9.910 -4.090) 14.599 17.762 ( 6.047 6.047 -2.158) 8.820 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 1.528 1.385 13.128) 13.289 2.821 ( 0.339 0.661 15.475) 15.493 3.269 ( 6.604 8.211 -10.171) 14.645 3.331 ( 0.980 7.281 -10.033) 12.435 3.851 ( 0.303 -1.847 3.953) 4.374 3.909 ( -5.119 -2.864 3.115) 6.641 5.554 ( 10.065 12.593 -0.479) 16.129 5.697 ( -2.520 8.450 1.826) 9.005 5.784 ( 5.476 3.640 -0.203) 6.579 5.905 ( -5.836 2.554 0.843) 6.426 6.347 ( 5.781 -3.295 -2.946) 7.277 6.457 ( -4.997 -3.807 -2.921) 6.929 10.669 ( 13.375 -10.407 -0.251) 16.949 11.041 ( -23.098 -19.462 -0.242) 30.205 11.253 ( 1.276 -11.944 0.364) 12.017 11.365 ( -10.149 -17.057 0.651) 19.859 17.795 ( 4.332 9.002 -3.461) 10.573 17.830 ( 0.785 7.745 -2.802) 8.273 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 0.630 0.630 17.051) 17.074 2.832 ( 0.317 0.317 17.900) 17.906 3.411 ( 5.160 5.160 -10.888) 13.107 3.440 ( 2.610 2.610 -11.016) 11.618 3.813 ( -0.940 -0.940 3.263) 3.523 3.839 ( -3.247 -3.247 2.829) 5.394 5.768 ( 7.785 7.785 0.672) 11.030 5.820 ( 2.928 2.928 2.814) 5.007 5.840 ( 2.740 2.740 -1.220) 4.063 5.919 ( -2.078 -2.078 0.084) 2.941 6.313 ( 0.759 0.759 -3.633) 3.788 6.373 ( -4.322 -4.322 -3.304) 6.948 10.591 ( 2.239 2.239 -0.455) 3.199 10.734 ( -11.455 -11.455 -0.524) 16.208 11.083 ( -4.233 -4.233 0.638) 6.020 11.112 ( -7.401 -7.401 0.814) 10.498 17.916 ( 3.274 3.274 -3.327) 5.702 17.927 ( 2.125 2.125 -3.100) 4.317 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.547 ( -0.000 -0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.797 ( -0.000 0.000 0.000) 0.000 15.863 ( 0.000 0.000 0.000) 0.000 15.863 ( -0.000 0.000 0.000) 0.000 17.171 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 678 (114/140) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 14.624 0.000 0.000) 14.624 1.382 ( 24.758 0.000 0.000) 24.758 1.819 ( -15.627 0.000 0.000) 15.627 2.877 ( 6.298 0.000 0.000) 6.298 2.884 ( 5.352 0.000 0.000) 5.352 3.538 ( -0.812 0.000 0.000) 0.812 3.781 ( 21.305 0.000 0.000) 21.305 4.650 ( -5.106 0.000 0.000) 5.106 5.755 ( -11.707 0.000 0.000) 11.707 5.849 ( -3.424 0.000 0.000) 3.424 6.809 ( -10.450 0.000 0.000) 10.450 6.916 ( -1.031 0.000 0.000) 1.031 11.332 ( 8.819 0.000 0.000) 8.819 11.787 ( -0.269 0.000 0.000) 0.269 11.910 ( 57.122 0.000 0.000) 57.122 15.782 ( -9.392 0.000 0.000) 9.392 15.813 ( -4.982 0.000 0.000) 4.982 16.958 ( -18.679 0.000 0.000) 18.679 ======================= Grid point 680 (115/140) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -13.465 0.000 0.000) 13.465 1.617 ( 19.939 0.000 0.000) 19.939 1.945 ( 29.080 0.000 -0.000) 29.080 2.997 ( 5.939 0.000 0.000) 5.939 3.056 ( 11.243 0.000 0.000) 11.243 3.515 ( -1.427 0.000 0.000) 1.427 4.294 ( 27.987 0.000 0.000) 27.987 4.518 ( -7.658 0.000 0.000) 7.658 5.500 ( -11.648 0.000 0.000) 11.648 5.747 ( -6.743 0.000 0.000) 6.743 6.655 ( -4.812 0.000 0.000) 4.812 6.884 ( -2.110 0.000 0.000) 2.110 11.590 ( 16.724 0.000 0.000) 16.724 11.769 ( -0.912 0.000 0.000) 0.912 13.169 ( 62.022 0.000 0.000) 62.022 15.407 ( -29.263 0.000 0.000) 29.263 15.665 ( -9.892 0.000 0.000) 9.892 16.596 ( -14.023 0.000 0.000) 14.023 ======================= Grid point 682 (116/140) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -1.041 0.000 0.000) 1.041 2.017 ( 19.492 0.000 0.000) 19.492 2.470 ( 22.214 0.000 0.000) 22.214 3.118 ( 6.004 0.000 0.000) 6.004 3.296 ( 10.717 0.000 0.000) 10.717 3.499 ( 1.665 0.000 0.000) 1.665 4.351 ( -9.244 0.000 0.000) 9.244 4.844 ( 26.282 0.000 0.000) 26.282 5.348 ( -2.779 0.000 0.000) 2.779 5.581 ( -9.850 0.000 0.000) 9.850 6.597 ( -1.436 0.000 0.000) 1.436 6.833 ( -2.928 0.000 0.000) 2.928 11.761 ( 0.316 0.000 0.000) 0.316 11.989 ( 22.926 0.000 0.000) 22.926 14.251 ( 45.370 0.000 0.000) 45.370 14.682 ( -40.364 0.000 0.000) 40.364 15.419 ( -14.642 0.000 0.000) 14.642 16.409 ( -6.329 0.000 0.000) 6.329 ======================= Grid point 684 (117/140) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 14.592 0.000 0.000) 14.592 2.381 ( 16.858 0.000 0.000) 16.858 2.797 ( 10.229 0.000 0.000) 10.229 3.233 ( 5.453 0.000 0.000) 5.453 3.348 ( -3.018 0.000 0.000) 3.018 3.705 ( 16.134 0.000 0.000) 16.134 4.137 ( -12.358 0.000 0.000) 12.358 5.318 ( 20.655 0.000 -0.000) 20.655 5.356 ( -12.638 0.000 0.000) 12.638 5.398 ( 7.315 0.000 0.000) 7.315 6.587 ( 0.304 0.000 0.000) 0.304 6.772 ( -3.102 0.000 0.000) 3.102 11.796 ( 3.569 0.000 0.000) 3.569 12.490 ( 26.928 0.000 0.000) 26.928 13.881 ( -38.689 0.000 0.000) 38.689 14.987 ( 29.100 0.000 0.000) 29.100 15.082 ( -19.101 0.000 0.000) 19.101 16.294 ( -5.833 0.000 0.000) 5.833 ======================= Grid point 686 (118/140) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 23.001 0.000 0.000) 23.001 2.686 ( 13.702 0.000 0.000) 13.702 2.880 ( -1.851 0.000 0.000) 1.851 3.256 ( -5.856 0.000 0.000) 5.856 3.336 ( 5.071 0.000 0.000) 5.071 3.868 ( -13.990 0.000 0.000) 13.990 4.052 ( 18.041 0.000 0.000) 18.041 5.079 ( -14.996 0.000 0.000) 14.996 5.593 ( 10.732 0.000 -0.000) 10.732 5.653 ( 12.568 0.000 0.000) 12.568 6.604 ( 1.231 0.000 0.000) 1.231 6.713 ( -2.663 0.000 0.000) 2.663 11.919 ( 9.187 0.000 0.000) 9.187 13.049 ( 28.625 0.000 0.000) 28.625 13.166 ( -32.566 0.000 0.000) 32.566 14.660 ( -23.069 0.000 0.000) 23.069 15.453 ( 18.581 0.000 0.000) 18.581 16.161 ( -7.627 0.000 0.000) 7.627 ======================= Grid point 688 (119/140) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 22.426 0.000 0.000) 22.426 2.723 ( -13.868 0.000 0.000) 13.868 2.930 ( 10.717 0.000 0.000) 10.717 3.117 ( -8.123 0.000 0.000) 8.123 3.446 ( 6.391 0.000 0.000) 6.391 3.613 ( -10.722 0.000 0.000) 10.722 4.413 ( 17.907 0.000 0.000) 17.907 4.761 ( -16.804 0.000 0.000) 16.804 5.772 ( 6.127 0.000 -0.000) 6.127 5.809 ( 2.907 0.000 0.000) 2.907 6.632 ( 1.552 0.000 0.000) 1.552 6.667 ( -1.986 0.000 0.000) 1.986 12.175 ( 16.704 0.000 0.000) 16.704 12.590 ( -24.892 0.000 0.000) 24.892 13.619 ( 28.258 0.000 0.000) 28.258 14.166 ( -26.253 0.000 0.000) 26.253 15.761 ( 12.950 0.000 0.000) 12.950 15.987 ( -9.894 0.000 0.000) 9.894 ======================= Grid point 704 (120/140) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 7.450 7.450 0.000) 10.536 1.675 ( -12.132 -12.132 0.000) 17.157 1.711 ( 23.153 23.153 -0.000) 32.743 2.827 ( 0.554 0.554 0.000) 0.784 3.039 ( 9.172 9.172 0.000) 12.971 3.714 ( 8.109 8.109 0.000) 11.468 3.813 ( 10.828 10.828 0.000) 15.313 4.599 ( -4.772 -4.772 0.000) 6.749 5.605 ( -10.593 -10.593 0.000) 14.981 5.893 ( 0.543 0.543 0.000) 0.767 6.717 ( -7.160 -7.160 0.000) 10.125 6.904 ( -1.150 -1.150 0.000) 1.627 11.213 ( -1.564 -1.564 0.000) 2.212 11.777 ( -1.071 -1.071 0.000) 1.515 12.596 ( 53.294 53.294 0.000) 75.369 15.657 ( -10.307 -10.307 0.000) 14.576 15.759 ( -9.175 -9.175 0.000) 12.976 16.819 ( -11.205 -11.205 0.000) 15.846 ======================= Grid point 706 (121/140) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -10.082 -5.958 0.000) 11.711 1.543 ( 19.427 -1.117 0.000) 19.459 2.192 ( 23.610 18.151 0.000) 29.781 2.888 ( 5.156 -4.252 0.000) 6.683 3.239 ( 10.880 11.236 0.000) 15.640 3.713 ( -2.245 18.572 0.000) 18.707 4.270 ( 27.193 -2.291 0.000) 27.290 4.478 ( -6.968 -3.688 0.000) 7.884 5.404 ( -8.427 -6.661 0.000) 10.741 5.842 ( -5.434 6.438 0.000) 8.425 6.596 ( -4.205 -5.420 0.000) 6.860 6.870 ( -2.246 -1.401 0.000) 2.647 11.329 ( 12.100 -17.050 0.000) 20.908 11.752 ( -1.269 -1.691 0.000) 2.114 13.719 ( 54.714 44.475 0.000) 70.510 15.287 ( -29.920 -11.543 0.000) 32.069 15.478 ( -14.932 -18.262 0.000) 23.590 16.639 ( -5.491 4.183 0.000) 6.903 ======================= Grid point 708 (122/140) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 1.611 -0.002 0.000) 1.611 1.957 ( 20.878 -2.879 0.000) 21.076 2.609 ( 17.363 10.750 0.000) 20.422 3.015 ( 7.057 -6.420 0.000) 9.540 3.462 ( 10.082 12.219 0.000) 15.841 3.671 ( -0.474 16.362 0.000) 16.369 4.326 ( -8.520 -2.213 0.000) 8.802 4.811 ( 26.058 -3.218 0.000) 26.256 5.302 ( -1.268 -2.640 0.000) 2.929 5.691 ( -9.216 8.817 0.000) 12.754 6.549 ( -0.869 -4.755 0.000) 4.834 6.817 ( -2.973 -1.566 0.000) 3.360 11.644 ( 15.651 -23.387 0.000) 28.141 11.753 ( 4.778 -4.993 0.000) 6.911 14.564 ( -39.485 -11.698 0.000) 41.182 14.681 ( 40.769 35.912 -0.000) 54.331 15.159 ( -17.564 -22.563 0.000) 28.593 16.573 ( -2.212 13.294 0.000) 13.477 ======================= Grid point 710 (123/140) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 15.338 3.119 0.000) 15.652 2.344 ( 17.424 -2.127 0.000) 17.554 2.867 ( 8.366 5.250 0.000) 9.877 3.152 ( 6.283 -6.362 0.000) 8.942 3.508 ( -3.631 14.446 0.000) 14.895 3.830 ( 14.532 11.104 0.000) 18.289 4.125 ( -11.734 -0.842 0.000) 11.764 5.283 ( 20.724 -3.316 -0.000) 20.988 5.323 ( -0.735 -0.227 0.000) 0.769 5.520 ( -4.144 8.819 0.000) 9.744 6.551 ( 0.880 -3.632 0.000) 3.737 6.756 ( -3.044 -1.531 0.000) 3.408 11.746 ( 3.451 -5.655 0.000) 6.625 12.141 ( 25.231 -28.422 0.000) 38.006 13.784 ( -37.608 -9.575 0.000) 38.808 14.771 ( -21.308 -26.568 0.000) 34.057 15.349 ( 26.767 30.693 0.000) 40.725 16.521 ( -3.484 18.262 0.000) 18.591 ======================= Grid point 712 (124/140) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 22.324 2.896 0.000) 22.511 2.633 ( 10.424 -2.823 0.000) 10.800 2.958 ( 1.796 4.987 0.000) 5.300 3.244 ( 1.786 -4.812 0.000) 5.132 3.427 ( -2.675 12.343 0.000) 12.630 3.867 ( -13.537 0.401 0.000) 13.543 4.153 ( 17.119 9.264 0.000) 19.465 5.141 ( -13.795 5.778 0.000) 14.956 5.618 ( 9.027 2.556 -0.000) 9.382 5.623 ( 12.916 -2.888 0.000) 13.235 6.578 ( 1.683 -2.597 0.000) 3.095 6.699 ( -2.604 -1.396 0.000) 2.955 11.865 ( 8.934 -5.557 0.000) 10.521 12.676 ( 27.828 -31.827 0.000) 42.277 13.087 ( -31.814 -7.776 0.000) 32.750 14.311 ( -24.649 -29.904 0.000) 38.753 15.782 ( 17.401 27.860 0.000) 32.847 16.426 ( -6.065 21.634 0.000) 22.469 ======================= Grid point 714 (125/140) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 20.718 0.794 0.000) 20.733 2.663 ( -8.897 -2.764 0.000) 9.316 3.031 ( 6.925 6.129 0.000) 9.247 3.181 ( -6.783 3.063 0.000) 7.442 3.461 ( 5.338 3.979 0.000) 6.658 3.618 ( -10.483 1.518 0.000) 10.592 4.499 ( 17.339 8.107 0.000) 19.141 4.837 ( -16.289 7.184 0.000) 17.803 5.771 ( 5.029 -0.050 -0.000) 5.029 5.789 ( 3.624 -1.842 0.000) 4.065 6.614 ( 1.852 -1.839 0.000) 2.610 6.652 ( -2.084 -1.427 0.000) 2.526 12.116 ( 16.416 -5.948 0.000) 17.460 12.524 ( -24.437 -6.619 0.000) 25.317 13.238 ( 28.247 -32.888 0.000) 43.353 13.793 ( -27.080 -32.151 0.000) 42.036 16.071 ( 12.084 25.996 0.000) 28.668 16.278 ( -8.821 24.103 0.000) 25.667 ======================= Grid point 732 (126/140) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -1.665 -1.665 0.000) 2.354 1.657 ( 12.224 12.224 0.000) 17.287 2.547 ( 16.108 16.108 0.000) 22.779 2.854 ( 0.882 0.882 0.000) 1.247 3.472 ( 12.011 12.011 0.000) 16.986 4.149 ( 12.939 12.939 0.000) 18.298 4.235 ( 9.111 9.111 0.000) 12.884 4.388 ( -4.968 -4.968 0.000) 7.026 5.296 ( -3.420 -3.420 0.000) 4.837 5.933 ( 1.511 1.511 0.000) 2.137 6.475 ( -5.519 -5.519 0.000) 7.806 6.830 ( -2.498 -2.498 0.000) 3.533 11.108 ( -3.903 -3.903 0.000) 5.519 11.710 ( -2.181 -2.181 0.000) 3.084 14.651 ( 45.232 45.232 0.000) 63.968 14.905 ( -29.530 -29.530 -0.000) 41.762 15.045 ( -20.247 -20.247 0.000) 28.634 16.745 ( 5.789 5.789 0.000) 8.186 ======================= Grid point 734 (127/140) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 7.760 6.981 0.000) 10.438 1.980 ( 18.631 5.831 0.000) 19.523 2.808 ( 9.875 8.082 0.000) 12.761 2.916 ( 4.969 -2.973 0.000) 5.791 3.711 ( 11.385 12.369 0.000) 16.812 4.099 ( -4.263 24.560 0.000) 24.927 4.278 ( -6.472 -2.449 0.000) 6.920 4.722 ( 25.739 -5.419 0.000) 26.303 5.284 ( 2.284 1.195 0.000) 2.578 5.878 ( -6.664 9.078 0.000) 11.261 6.416 ( -0.182 -8.102 0.000) 8.104 6.774 ( -2.995 -2.583 0.000) 3.955 11.164 ( 8.665 -20.123 0.000) 21.909 11.680 ( -0.235 -3.634 0.000) 3.641 14.223 ( -36.316 -22.318 0.000) 42.626 14.632 ( -22.149 -28.521 0.000) 36.111 15.450 ( 34.138 37.844 0.000) 50.967 16.848 ( 4.133 13.149 0.000) 13.784 ======================= Grid point 736 (128/140) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 16.436 10.618 0.000) 19.567 2.348 ( 17.076 3.089 0.000) 17.353 2.950 ( 4.754 2.464 0.000) 5.354 3.031 ( 5.940 -5.021 -0.000) 7.778 3.831 ( -2.018 15.533 0.000) 15.663 4.117 ( -9.719 0.070 -0.000) 9.720 4.122 ( 9.475 18.101 0.000) 20.431 5.195 ( 21.083 -5.161 0.000) 21.705 5.359 ( 3.187 3.766 0.000) 4.934 5.719 ( -7.112 10.584 0.000) 12.751 6.446 ( 2.533 -6.761 0.000) 7.220 6.715 ( -2.860 -2.411 0.000) 3.740 11.407 ( 13.983 -28.162 0.000) 31.442 11.734 ( 7.025 -8.960 0.000) 11.385 13.507 ( -34.639 -17.938 0.000) 39.009 14.155 ( -25.498 -33.413 0.000) 42.031 16.015 ( 22.918 33.177 0.000) 40.323 16.900 ( 0.899 18.297 0.000) 18.319 ======================= Grid point 738 (129/140) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 20.369 9.571 0.000) 22.505 2.623 ( 9.358 2.190 0.000) 9.611 3.018 ( 2.723 0.730 0.000) 2.819 3.132 ( 3.638 -5.455 0.000) 6.557 3.728 ( -5.936 15.702 0.000) 16.787 3.901 ( -11.272 2.962 0.000) 11.655 4.390 ( 15.484 14.074 0.000) 20.925 5.288 ( -10.407 8.476 0.000) 13.422 5.548 ( 13.976 -4.227 0.000) 14.601 5.697 ( 4.214 5.229 0.000) 6.716 6.503 ( 3.033 -4.757 0.000) 5.642 6.662 ( -2.504 -2.217 0.000) 3.344 11.660 ( 11.743 -17.967 0.000) 21.464 12.016 ( 20.744 -27.801 0.000) 34.687 12.860 ( -29.775 -14.809 0.000) 33.254 13.620 ( -27.835 -37.215 0.000) 46.473 16.388 ( 14.964 30.269 0.000) 33.766 16.881 ( -2.723 22.253 0.000) 22.419 ======================= Grid point 740 (130/140) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 17.484 6.450 0.000) 18.636 2.665 ( -5.948 3.125 0.000) 6.719 3.090 ( 4.521 -0.335 0.000) 4.533 3.158 ( -1.306 -3.813 0.000) 4.030 3.647 ( -1.214 12.181 0.000) 12.242 3.706 ( -7.109 6.874 0.000) 9.889 4.710 ( 16.160 12.441 0.000) 20.394 5.024 ( -14.980 10.991 0.000) 18.580 5.744 ( 5.617 -2.345 0.000) 6.087 5.776 ( 2.039 0.701 0.000) 2.156 6.562 ( 2.755 -3.264 0.000) 4.272 6.613 ( -2.433 -2.408 0.000) 3.423 11.932 ( 16.387 -12.997 0.000) 20.915 12.328 ( -23.334 -12.972 0.000) 26.698 12.501 ( 26.672 -37.426 0.000) 45.958 13.055 ( -28.431 -39.137 0.000) 48.374 16.632 ( 9.899 27.937 0.000) 29.639 16.792 ( -6.215 25.394 0.000) 26.144 ======================= Grid point 760 (131/140) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 13.431 13.431 0.000) 18.994 2.181 ( 13.388 13.388 0.000) 18.933 2.904 ( 1.609 1.609 0.000) 2.276 2.921 ( 3.506 3.506 0.000) 4.958 3.946 ( 10.632 10.632 0.000) 15.036 4.220 ( -3.804 -3.804 0.000) 5.380 4.513 ( 5.508 5.508 0.000) 7.790 4.692 ( 13.716 13.716 0.000) 19.397 5.352 ( 5.286 5.286 0.000) 7.476 6.013 ( 2.473 2.473 0.000) 3.498 6.264 ( -4.887 -4.887 0.000) 6.912 6.719 ( -2.827 -2.827 0.000) 3.998 10.897 ( -6.371 -6.371 0.000) 9.011 11.614 ( -2.601 -2.601 0.000) 3.679 13.693 ( -29.737 -29.737 0.000) 42.054 14.059 ( -28.674 -28.674 0.000) 40.551 16.126 ( 29.216 29.216 0.000) 41.318 17.077 ( 9.559 9.559 0.000) 13.519 ======================= Grid point 762 (132/140) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 16.971 15.630 0.000) 23.071 2.472 ( 14.618 9.014 0.000) 17.174 2.967 ( 4.187 -1.273 0.000) 4.376 2.968 ( 1.746 -0.125 -0.000) 1.751 4.079 ( 0.631 8.996 0.000) 9.018 4.114 ( -6.786 -0.864 0.000) 6.840 4.516 ( 3.845 19.410 0.000) 19.787 5.112 ( 21.046 -1.610 0.000) 21.107 5.465 ( 4.757 6.431 0.000) 7.999 5.928 ( -7.846 10.046 0.000) 12.747 6.289 ( 4.940 -8.723 0.000) 10.025 6.665 ( -2.588 -2.530 0.000) 3.619 10.903 ( 6.615 -19.848 0.000) 20.921 11.593 ( 0.886 -6.173 0.000) 6.236 13.083 ( -30.346 -23.975 0.000) 38.674 13.478 ( -29.763 -33.901 0.000) 45.112 16.614 ( 19.938 26.166 0.000) 32.896 17.224 ( 5.099 13.908 0.000) 14.813 ======================= Grid point 764 (133/140) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 17.760 14.259 0.000) 22.776 2.718 ( 8.887 7.060 0.000) 11.349 3.005 ( 2.108 -1.358 0.000) 2.507 3.047 ( 3.326 -2.753 -0.000) 4.317 3.962 ( -7.791 2.381 0.000) 8.147 3.991 ( -7.064 9.566 0.000) 11.891 4.702 ( 12.856 16.675 0.000) 21.055 5.465 ( -6.120 9.024 -0.000) 10.904 5.477 ( 15.194 -2.111 0.000) 15.340 5.820 ( -1.725 6.785 0.000) 7.001 6.394 ( 5.148 -6.033 0.000) 7.931 6.615 ( -2.516 -2.423 0.000) 3.493 11.141 ( 16.619 -27.642 0.000) 32.253 11.667 ( 6.917 -11.904 0.000) 13.768 12.506 ( -27.095 -20.272 0.000) 33.839 12.876 ( -30.037 -36.485 0.000) 47.259 16.937 ( 12.819 24.163 0.000) 27.353 17.281 ( 0.622 17.389 0.000) 17.400 ======================= Grid point 766 (134/140) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 13.887 11.034 0.000) 17.737 2.779 ( -3.451 7.870 0.000) 8.594 3.056 ( 2.658 -2.029 0.000) 3.344 3.084 ( 0.194 -2.928 -0.000) 2.934 3.844 ( -2.919 5.751 0.000) 6.450 3.864 ( -4.558 8.427 0.000) 9.581 4.980 ( 14.434 14.364 0.000) 20.364 5.259 ( -12.992 12.272 0.000) 17.871 5.710 ( 8.065 -0.727 0.000) 8.098 5.804 ( -1.758 2.133 0.000) 2.764 6.488 ( 4.178 -4.067 0.000) 5.831 6.560 ( -3.095 -2.867 0.000) 4.219 11.539 ( 22.337 -26.897 0.000) 34.963 11.888 ( 15.758 -21.850 0.000) 26.939 12.001 ( -23.841 -20.294 0.000) 31.308 12.308 ( -25.850 -33.827 0.000) 42.574 17.139 ( 7.723 22.340 0.000) 23.637 17.251 ( -3.552 20.161 0.000) 20.471 ======================= Grid point 788 (135/140) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 16.641 16.641 0.000) 23.534 2.683 ( 11.335 11.335 0.000) 16.030 2.966 ( 0.291 0.291 0.000) 0.412 2.976 ( 1.912 1.912 0.000) 2.704 4.069 ( -3.713 -3.713 0.000) 5.251 4.172 ( -0.145 -0.145 0.000) 0.204 4.820 ( 10.951 10.951 0.000) 15.488 5.210 ( 11.907 11.907 0.000) 16.839 5.591 ( 5.336 5.336 0.000) 7.546 6.103 ( -3.040 -3.040 0.000) 4.300 6.120 ( 2.717 2.717 0.000) 3.843 6.616 ( -2.405 -2.405 0.000) 3.401 10.651 ( -5.162 -5.162 0.000) 7.300 11.490 ( -3.833 -3.833 0.000) 5.420 12.578 ( -25.800 -25.800 0.000) 36.486 12.811 ( -32.795 -32.795 0.000) 46.379 17.054 ( 18.075 18.075 0.000) 25.562 17.449 ( 8.624 8.624 0.000) 12.196 ======================= Grid point 790 (136/140) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( 15.246 14.895 0.000) 21.314 2.887 ( 7.945 9.195 0.000) 12.152 2.987 ( 1.852 -0.030 0.000) 1.852 3.024 ( 2.313 0.279 -0.000) 2.329 3.977 ( -4.861 -0.955 0.000) 4.954 4.093 ( -6.492 0.762 0.000) 6.537 5.031 ( 11.336 15.694 0.000) 19.360 5.490 ( 13.865 3.799 0.000) 14.376 5.635 ( -2.045 7.497 0.000) 7.771 5.952 ( -6.049 6.009 0.000) 8.526 6.273 ( 7.229 -5.664 0.000) 9.184 6.565 ( -2.770 -2.562 0.000) 3.773 10.696 ( 9.386 -15.751 0.000) 18.335 11.455 ( 0.755 -9.422 0.000) 9.452 12.071 ( -25.895 -22.820 0.000) 34.515 12.186 ( -28.052 -32.232 0.000) 42.729 17.345 ( 11.340 16.781 0.000) 20.254 17.569 ( 3.445 11.477 0.000) 11.983 ======================= Grid point 792 (137/140) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 10.567 12.047 0.000) 16.025 2.956 ( -1.383 9.010 0.000) 9.116 3.035 ( 2.094 0.400 0.000) 2.132 3.052 ( 0.322 -0.248 -0.000) 0.407 3.912 ( -0.721 0.950 0.000) 1.193 3.963 ( -5.429 1.519 0.000) 5.638 5.272 ( 12.330 14.518 0.000) 19.047 5.503 ( -10.123 11.832 0.000) 15.572 5.723 ( 9.166 2.067 0.000) 9.396 5.858 ( -4.732 3.042 0.000) 5.625 6.402 ( 5.716 -4.406 0.000) 7.217 6.499 ( -3.997 -3.244 0.000) 5.147 11.007 ( 21.152 -23.182 0.000) 31.382 11.509 ( -28.199 -26.602 0.000) 38.766 11.534 ( 7.461 -15.536 0.000) 17.235 11.762 ( -15.607 -22.053 0.000) 27.017 17.516 ( 6.025 15.454 0.000) 16.587 17.590 ( -1.345 13.732 0.000) 13.798 ======================= Grid point 816 (138/140) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 12.791 12.791 -0.000) 18.089 3.005 ( 1.745 1.745 0.000) 2.468 3.045 ( 1.425 1.425 0.000) 2.016 3.059 ( 7.298 7.298 -0.000) 10.321 3.932 ( -2.958 -2.958 0.000) 4.183 4.044 ( -4.784 -4.784 0.000) 6.766 5.315 ( 12.796 12.796 0.000) 18.096 5.619 ( 8.294 8.294 0.000) 11.729 5.741 ( 2.511 2.511 0.000) 3.551 6.010 ( -1.966 -1.966 0.000) 2.780 6.218 ( 2.032 2.032 0.000) 2.873 6.508 ( -3.331 -3.331 0.000) 4.711 10.533 ( -0.498 -0.498 0.000) 0.704 11.302 ( -5.473 -5.473 0.000) 7.740 11.558 ( -28.114 -28.114 0.000) 39.759 11.667 ( -19.130 -19.130 0.000) 27.054 17.613 ( 10.217 10.217 0.000) 14.449 17.740 ( 5.737 5.737 0.000) 8.113 ======================= Grid point 818 (139/140) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( 1.662 1.793 -0.000) 2.445 3.050 ( 4.059 6.820 0.000) 7.937 3.074 ( 4.111 4.659 0.000) 6.214 3.145 ( 0.417 7.786 -0.000) 7.797 3.892 ( -0.202 -2.400 0.000) 2.408 3.940 ( -4.657 -3.160 0.000) 5.628 5.548 ( 10.489 12.885 0.000) 16.615 5.715 ( -5.354 8.809 0.000) 10.309 5.784 ( 7.524 3.584 0.000) 8.334 5.915 ( -5.920 2.327 0.000) 6.361 6.316 ( 6.013 -3.954 0.000) 7.196 6.427 ( -4.859 -4.065 0.000) 6.335 10.666 ( 13.367 -10.508 0.000) 17.003 11.039 ( -23.108 -19.656 0.000) 30.337 11.257 ( 1.395 -11.819 0.000) 11.901 11.372 ( -10.323 -16.924 0.000) 19.824 17.760 ( 4.659 9.045 0.000) 10.175 17.802 ( 0.452 7.583 0.000) 7.597 ======================= Grid point 844 (140/140) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( 1.267 1.267 0.000) 1.791 3.085 ( 0.512 0.512 0.000) 0.724 3.224 ( 5.489 5.489 0.000) 7.762 3.256 ( 2.478 2.478 -0.000) 3.505 3.847 ( -1.178 -1.178 0.000) 1.666 3.868 ( -3.131 -3.131 0.000) 4.428 5.771 ( 8.621 8.621 0.000) 12.191 5.829 ( 2.182 2.182 0.000) 3.085 5.851 ( 3.048 3.048 0.000) 4.311 5.924 ( -2.383 -2.383 0.000) 3.370 6.274 ( 0.737 0.737 0.000) 1.043 6.338 ( -4.562 -4.562 0.000) 6.452 10.587 ( 2.147 2.147 0.000) 3.037 10.729 ( -11.509 -11.509 0.000) 16.276 11.090 ( -4.095 -4.095 0.000) 5.791 11.120 ( -7.406 -7.406 0.000) 10.473 17.883 ( 3.366 3.366 0.000) 4.761 17.896 ( 1.990 1.990 0.000) 2.814 =================== 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 3/24336 10.0 893.752 893.752 533.041 -0.000 0.000 0.000 3/24336 20.0 295.438 295.438 93.173 -0.000 0.000 0.000 3/24336 30.0 121.733 121.733 33.208 -0.000 0.000 0.000 3/24336 40.0 69.693 69.693 18.160 -0.000 0.000 0.000 3/24336 50.0 47.880 47.880 12.138 -0.000 0.000 0.000 3/24336 60.0 36.599 36.599 9.056 -0.000 0.000 0.000 3/24336 70.0 29.889 29.889 7.228 -0.000 0.000 0.000 3/24336 80.0 25.482 25.482 6.032 -0.000 0.000 0.000 3/24336 90.0 22.367 22.367 5.192 -0.000 0.000 0.000 3/24336 100.0 20.037 20.037 4.570 -0.000 0.000 0.000 3/24336 110.0 18.217 18.217 4.089 -0.000 0.000 0.000 3/24336 120.0 16.747 16.747 3.707 -0.000 0.000 0.000 3/24336 130.0 15.527 15.527 3.395 -0.000 0.000 0.000 3/24336 140.0 14.494 14.494 3.134 -0.000 0.000 0.000 3/24336 150.0 13.604 13.604 2.914 -0.000 0.000 0.000 3/24336 160.0 12.827 12.827 2.725 -0.000 0.000 0.000 3/24336 170.0 12.141 12.141 2.560 -0.000 0.000 0.000 3/24336 180.0 11.530 11.530 2.415 -0.000 0.000 0.000 3/24336 190.0 10.981 10.981 2.286 -0.000 0.000 0.000 3/24336 200.0 10.484 10.484 2.172 -0.000 0.000 0.000 3/24336 210.0 10.033 10.033 2.068 -0.000 0.000 0.000 3/24336 220.0 9.619 9.619 1.975 -0.000 0.000 0.000 3/24336 230.0 9.239 9.239 1.890 -0.000 0.000 0.000 3/24336 240.0 8.889 8.889 1.812 -0.000 0.000 0.000 3/24336 250.0 8.565 8.565 1.741 -0.000 0.000 0.000 3/24336 260.0 8.263 8.263 1.675 -0.000 0.000 0.000 3/24336 270.0 7.983 7.983 1.614 -0.000 0.000 0.000 3/24336 280.0 7.720 7.720 1.557 -0.000 0.000 0.000 3/24336 290.0 7.475 7.475 1.504 -0.000 0.000 0.000 3/24336 300.0 7.244 7.244 1.455 -0.000 0.000 0.000 3/24336 310.0 7.027 7.027 1.409 -0.000 0.000 0.000 3/24336 320.0 6.823 6.823 1.366 -0.000 0.000 0.000 3/24336 330.0 6.630 6.630 1.325 -0.000 0.000 0.000 3/24336 340.0 6.448 6.448 1.287 -0.000 0.000 0.000 3/24336 350.0 6.275 6.275 1.251 -0.000 0.000 0.000 3/24336 360.0 6.111 6.111 1.217 -0.000 0.000 0.000 3/24336 370.0 5.956 5.956 1.185 -0.000 0.000 0.000 3/24336 380.0 5.808 5.808 1.154 -0.000 0.000 0.000 3/24336 390.0 5.667 5.667 1.125 -0.000 0.000 0.000 3/24336 400.0 5.533 5.533 1.098 -0.000 0.000 0.000 3/24336 410.0 5.405 5.405 1.071 -0.000 0.000 0.000 3/24336 420.0 5.282 5.282 1.046 -0.000 0.000 0.000 3/24336 430.0 5.165 5.165 1.022 -0.000 0.000 0.000 3/24336 440.0 5.053 5.053 1.000 -0.000 0.000 0.000 3/24336 450.0 4.946 4.946 0.978 -0.000 0.000 0.000 3/24336 460.0 4.843 4.843 0.957 -0.000 0.000 0.000 3/24336 470.0 4.744 4.744 0.937 -0.000 0.000 0.000 3/24336 480.0 4.649 4.649 0.918 -0.000 0.000 0.000 3/24336 490.0 4.558 4.558 0.899 -0.000 0.000 0.000 3/24336 500.0 4.470 4.470 0.881 -0.000 0.000 0.000 3/24336 510.0 4.386 4.386 0.864 -0.000 0.000 0.000 3/24336 520.0 4.304 4.304 0.848 -0.000 0.000 0.000 3/24336 530.0 4.226 4.226 0.832 -0.000 0.000 0.000 3/24336 540.0 4.150 4.150 0.817 -0.000 0.000 0.000 3/24336 550.0 4.077 4.077 0.802 -0.000 0.000 0.000 3/24336 560.0 4.007 4.007 0.788 -0.000 0.000 0.000 3/24336 570.0 3.939 3.939 0.775 -0.000 0.000 0.000 3/24336 580.0 3.873 3.873 0.761 -0.000 0.000 0.000 3/24336 590.0 3.809 3.809 0.749 -0.000 0.000 0.000 3/24336 600.0 3.747 3.747 0.736 -0.000 0.000 0.000 3/24336 610.0 3.688 3.688 0.724 -0.000 0.000 0.000 3/24336 620.0 3.630 3.630 0.713 -0.000 0.000 0.000 3/24336 630.0 3.574 3.574 0.702 -0.000 0.000 0.000 3/24336 640.0 3.519 3.519 0.691 -0.000 0.000 0.000 3/24336 650.0 3.466 3.466 0.680 -0.000 0.000 0.000 3/24336 660.0 3.415 3.415 0.670 -0.000 0.000 0.000 3/24336 670.0 3.365 3.365 0.660 -0.000 0.000 0.000 3/24336 680.0 3.317 3.317 0.651 -0.000 0.000 0.000 3/24336 690.0 3.270 3.270 0.641 -0.000 0.000 0.000 3/24336 700.0 3.224 3.224 0.632 -0.000 0.000 0.000 3/24336 710.0 3.180 3.180 0.623 -0.000 0.000 0.000 3/24336 720.0 3.136 3.136 0.615 -0.000 0.000 0.000 3/24336 730.0 3.094 3.094 0.607 -0.000 0.000 0.000 3/24336 740.0 3.053 3.053 0.598 -0.000 0.000 0.000 3/24336 750.0 3.013 3.013 0.590 -0.000 0.000 0.000 3/24336 760.0 2.975 2.975 0.583 -0.000 0.000 0.000 3/24336 770.0 2.937 2.937 0.575 -0.000 0.000 0.000 3/24336 780.0 2.900 2.900 0.568 -0.000 0.000 0.000 3/24336 790.0 2.864 2.864 0.561 -0.000 0.000 0.000 3/24336 800.0 2.828 2.828 0.554 -0.000 0.000 0.000 3/24336 810.0 2.794 2.794 0.547 -0.000 0.000 0.000 3/24336 820.0 2.761 2.761 0.540 -0.000 0.000 0.000 3/24336 830.0 2.728 2.728 0.534 -0.000 0.000 0.000 3/24336 840.0 2.696 2.696 0.528 -0.000 0.000 0.000 3/24336 850.0 2.665 2.665 0.522 -0.000 0.000 0.000 3/24336 860.0 2.634 2.634 0.516 -0.000 0.000 0.000 3/24336 870.0 2.604 2.604 0.510 -0.000 0.000 0.000 3/24336 880.0 2.575 2.575 0.504 -0.000 0.000 0.000 3/24336 890.0 2.547 2.547 0.498 -0.000 0.000 0.000 3/24336 900.0 2.519 2.519 0.493 -0.000 0.000 0.000 3/24336 910.0 2.491 2.491 0.487 -0.000 0.000 0.000 3/24336 920.0 2.465 2.465 0.482 -0.000 0.000 0.000 3/24336 930.0 2.439 2.439 0.477 -0.000 0.000 0.000 3/24336 940.0 2.413 2.413 0.472 -0.000 0.000 0.000 3/24336 950.0 2.388 2.388 0.467 -0.000 0.000 0.000 3/24336 960.0 2.363 2.363 0.462 -0.000 0.000 0.000 3/24336 970.0 2.339 2.339 0.457 -0.000 0.000 0.000 3/24336 980.0 2.316 2.316 0.453 -0.000 0.000 0.000 3/24336 990.0 2.293 2.293 0.448 -0.000 0.000 0.000 3/24336 1000.0 2.270 2.270 0.444 -0.000 0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13138.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:41:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|